1 ASN 3 N 0.0047 0.0036 0.0066 2 ASN 3 HN 0.0047 0.0036 0.0063 3 ASN 3 CA 0.0040 0.0043 0.0064 4 ASN 3 HA 0.0041 0.0042 0.0064 5 ASN 3 CB 0.0037 0.0048 0.0052 6 ASN 3 HB1 0.0031 0.0053 0.0051 7 ASN 3 HB2 0.0035 0.0049 0.0051 8 ASN 3 CG 0.0044 0.0043 0.0043 9 ASN 3 OD1 0.0044 0.0043 0.0039 10 ASN 3 ND2 0.0049 0.0038 0.0038 11 ASN 3 HD21 0.0053 0.0035 0.0032 12 ASN 3 HD22 0.0049 0.0038 0.0043 13 ASN 3 C 0.0032 0.0049 0.0073 14 ASN 3 O 0.0032 0.0048 0.0081 15 ARG 4 N 0.0012 0.0032 0.0118 16 ARG 4 HN 0.0012 0.0022 0.0122 17 ARG 4 CA 0.0024 0.0042 0.0118 18 ARG 4 HA 0.0024 0.0052 0.0113 19 ARG 4 CB 0.0038 0.0037 0.0126 20 ARG 4 HB1 0.0047 0.0046 0.0126 21 ARG 4 HB2 0.0040 0.0029 0.0131 22 ARG 4 CG 0.0039 0.0031 0.0130 23 ARG 4 HG1 0.0050 0.0028 0.0136 24 ARG 4 HG2 0.0031 0.0021 0.0131 25 ARG 4 CD 0.0036 0.0041 0.0124 26 ARG 4 HD1 0.0026 0.0043 0.0118 27 ARG 4 HD2 0.0044 0.0050 0.0122 28 ARG 4 NE 0.0038 0.0033 0.0128 29 ARG 4 HE 0.0044 0.0025 0.0135 30 ARG 4 CZ 0.0032 0.0035 0.0125 31 ARG 4 NH1 0.0024 0.0044 0.0117 32 ARG 4 HH11 0.0021 0.0048 0.0113 33 ARG 4 HH12 0.0019 0.0044 0.0115 34 ARG 4 NH2 0.0035 0.0027 0.0130 35 ARG 4 HH21 0.0030 0.0028 0.0127 36 ARG 4 HH22 0.0041 0.0020 0.0136 37 ARG 4 C 0.0025 0.0046 0.0116 38 ARG 4 O 0.0032 0.0057 0.0114 39 ALA 5 N 0.0030 0.0018 0.0046 40 ALA 5 HN 0.0025 0.0008 0.0045 41 ALA 5 CA 0.0021 0.0019 0.0044 42 ALA 5 HA 0.0029 0.0028 0.0046 43 ALA 5 CB 0.0021 -0.0001 0.0044 44 ALA 5 HB1 0.0014 -0.0001 0.0042 45 ALA 5 HB2 0.0035 -0.0006 0.0047 46 ALA 5 HB3 0.0014 -0.0011 0.0042 47 ALA 5 C 0.0002 0.0026 0.0039 48 ALA 5 O -0.0007 0.0023 0.0037 49 PHE 6 N -0.0011 0.0016 0.0002 50 PHE 6 HN -0.0003 0.0022 0.0007 51 PHE 6 CA -0.0024 0.0024 -0.0011 52 PHE 6 HA -0.0033 0.0015 -0.0016 53 PHE 6 CB -0.0020 0.0042 -0.0014 54 PHE 6 HB1 -0.0028 0.0051 -0.0024 55 PHE 6 HB2 -0.0009 0.0051 -0.0007 56 PHE 6 CG -0.0020 0.0037 -0.0012 57 PHE 6 CD1 -0.0007 0.0031 0.0000 58 PHE 6 HD1 0.0003 0.0031 0.0009 59 PHE 6 CE1 -0.0008 0.0024 0.0002 60 PHE 6 HE1 0.0002 0.0019 0.0012 61 PHE 6 CZ -0.0021 0.0023 -0.0008 62 PHE 6 HZ -0.0021 0.0017 -0.0007 63 PHE 6 CD2 -0.0033 0.0036 -0.0023 64 PHE 6 HD2 -0.0042 0.0040 -0.0032 65 PHE 6 CE2 -0.0033 0.0029 -0.0021 66 PHE 6 HE2 -0.0043 0.0028 -0.0029 67 PHE 6 C -0.0031 0.0029 -0.0019 68 PHE 6 O -0.0023 0.0033 -0.0014 69 LYS 7 N -0.0032 0.0011 -0.0076 70 LYS 7 HN -0.0027 0.0024 -0.0070 71 LYS 7 CA -0.0035 -0.0002 -0.0060 72 LYS 7 HA -0.0041 -0.0016 -0.0068 73 LYS 7 CB -0.0031 0.0009 -0.0053 74 LYS 7 HB1 -0.0032 0.0011 -0.0068 75 LYS 7 HB2 -0.0034 -0.0002 -0.0041 76 LYS 7 CG -0.0023 0.0031 -0.0042 77 LYS 7 HG1 -0.0023 0.0030 -0.0030 78 LYS 7 HG2 -0.0020 0.0043 -0.0056 79 LYS 7 CD -0.0020 0.0038 -0.0029 80 LYS 7 HD1 -0.0019 0.0042 -0.0041 81 LYS 7 HD2 -0.0024 0.0024 -0.0019 82 LYS 7 CE -0.0013 0.0056 -0.0013 83 LYS 7 HE1 -0.0012 0.0057 -0.0001 84 LYS 7 HE2 -0.0013 0.0053 -0.0003 85 LYS 7 NZ -0.0007 0.0077 -0.0024 86 LYS 7 HZ1 -0.0005 0.0083 -0.0029 87 LYS 7 HZ2 -0.0008 0.0075 -0.0038 88 LYS 7 HZ3 -0.0002 0.0087 -0.0013 89 LYS 7 C -0.0036 -0.0009 -0.0040 90 LYS 7 O -0.0033 0.0001 -0.0033 91 SER 8 N -0.0021 -0.0055 -0.0075 92 SER 8 HN -0.0020 -0.0061 -0.0073 93 SER 8 CA -0.0024 -0.0052 -0.0075 94 SER 8 HA -0.0027 -0.0047 -0.0076 95 SER 8 CB -0.0017 -0.0052 -0.0079 96 SER 8 HB1 -0.0014 -0.0049 -0.0083 97 SER 8 HB2 -0.0019 -0.0050 -0.0080 98 SER 8 OG -0.0013 -0.0060 -0.0078 99 SER 8 HG1 -0.0011 -0.0062 -0.0078 100 SER 8 C -0.0028 -0.0057 -0.0070 101 SER 8 O -0.0028 -0.0063 -0.0066 102 HIS 9 N -0.0001 -0.0106 -0.0098 103 HIS 9 HN -0.0001 -0.0100 -0.0103 104 HIS 9 CA -0.0006 -0.0111 -0.0090 105 HIS 9 HA -0.0011 -0.0105 -0.0091 106 HIS 9 CB 0.0002 -0.0119 -0.0089 107 HIS 9 HB1 -0.0002 -0.0123 -0.0083 108 HIS 9 HB2 0.0007 -0.0124 -0.0089 109 HIS 9 CD2 0.0017 -0.0116 -0.0104 110 HIS 9 HD2 0.0023 -0.0120 -0.0105 111 HIS 9 CG 0.0007 -0.0115 -0.0097 112 HIS 9 NE2 0.0018 -0.0111 -0.0109 113 HIS 9 HE2 0.0024 -0.0109 -0.0115 114 HIS 9 ND1 0.0002 -0.0110 -0.0098 115 HIS 9 HD1 -0.0005 -0.0108 -0.0094 116 HIS 9 CE1 0.0009 -0.0107 -0.0105 117 HIS 9 HE1 0.0007 -0.0102 -0.0108 118 HIS 9 C -0.0014 -0.0113 -0.0082 119 HIS 9 O -0.0022 -0.0107 -0.0081 120 HIS 10 N -0.0055 -0.0177 -0.0050 121 HIS 10 HN -0.0061 -0.0201 -0.0060 122 HIS 10 CA -0.0034 -0.0115 -0.0018 123 HIS 10 HA -0.0017 -0.0101 -0.0001 124 HIS 10 CB 0.0009 -0.0119 0.0015 125 HIS 10 HB1 0.0026 -0.0072 0.0040 126 HIS 10 HB2 -0.0010 -0.0127 -0.0001 127 HIS 10 CD2 0.0072 -0.0228 0.0040 128 HIS 10 HD2 0.0053 -0.0246 0.0021 129 HIS 10 CG 0.0055 -0.0174 0.0039 130 HIS 10 NE2 0.0121 -0.0256 0.0072 131 HIS 10 HE2 0.0145 -0.0295 0.0082 132 HIS 10 ND1 0.0093 -0.0168 0.0070 133 HIS 10 HD1 0.0091 -0.0132 0.0078 134 HIS 10 CE1 0.0131 -0.0218 0.0089 135 HIS 10 HE1 0.0168 -0.0227 0.0117 136 HIS 10 C -0.0078 -0.0059 -0.0040 137 HIS 10 O -0.0066 -0.0004 -0.0017 138 GLY 11 N -0.0105 -0.0073 -0.0041 139 GLY 11 HN -0.0099 -0.0070 -0.0058 140 GLY 11 CA -0.0106 -0.0072 -0.0040 141 GLY 11 HA1 -0.0113 -0.0076 -0.0021 142 GLY 11 HA2 -0.0117 -0.0058 -0.0052 143 GLY 11 C -0.0086 -0.0085 -0.0051 144 GLY 11 O -0.0086 -0.0084 -0.0052 145 HIS 12 N -0.0051 -0.0079 -0.0054 146 HIS 12 HN -0.0039 -0.0082 -0.0063 147 HIS 12 CA -0.0046 -0.0077 -0.0051 148 HIS 12 HA -0.0047 -0.0069 -0.0034 149 HIS 12 CB -0.0022 -0.0079 -0.0060 150 HIS 12 HB1 -0.0020 -0.0078 -0.0061 151 HIS 12 HB2 -0.0019 -0.0086 -0.0077 152 HIS 12 CD2 0.0018 -0.0065 -0.0045 153 HIS 12 HD2 0.0024 -0.0067 -0.0049 154 HIS 12 CG -0.0001 -0.0070 -0.0049 155 HIS 12 NE2 0.0031 -0.0058 -0.0033 156 HIS 12 HE2 0.0047 -0.0053 -0.0028 157 HIS 12 ND1 -0.0001 -0.0066 -0.0041 158 HIS 12 HD1 -0.0013 -0.0068 -0.0042 159 HIS 12 CE1 0.0019 -0.0059 -0.0031 160 HIS 12 HE1 0.0024 -0.0054 -0.0022 161 HIS 12 C -0.0064 -0.0084 -0.0061 162 HIS 12 O -0.0074 -0.0093 -0.0077 163 PHE 13 N -0.0052 -0.0046 -0.0022 164 PHE 13 HN -0.0048 -0.0050 -0.0019 165 PHE 13 CA -0.0046 -0.0043 -0.0022 166 PHE 13 HA -0.0052 -0.0041 -0.0024 167 PHE 13 CB -0.0039 -0.0052 -0.0016 168 PHE 13 HB1 -0.0036 -0.0051 -0.0016 169 PHE 13 HB2 -0.0032 -0.0054 -0.0013 170 PHE 13 CG -0.0047 -0.0062 -0.0012 171 PHE 13 CD1 -0.0057 -0.0063 -0.0014 172 PHE 13 HD1 -0.0059 -0.0057 -0.0017 173 PHE 13 CE1 -0.0065 -0.0072 -0.0010 174 PHE 13 HE1 -0.0073 -0.0073 -0.0012 175 PHE 13 CZ -0.0063 -0.0080 -0.0006 176 PHE 13 HZ -0.0069 -0.0087 -0.0003 177 PHE 13 CD2 -0.0046 -0.0071 -0.0007 178 PHE 13 HD2 -0.0038 -0.0070 -0.0006 179 PHE 13 CE2 -0.0053 -0.0080 -0.0004 180 PHE 13 HE2 -0.0052 -0.0086 -0.0000 181 PHE 13 C -0.0037 -0.0034 -0.0025 182 PHE 13 O -0.0032 -0.0031 -0.0025 183 LEU 14 N -0.0023 -0.0017 -0.0032 184 LEU 14 HN -0.0027 -0.0021 -0.0032 185 LEU 14 CA -0.0015 -0.0009 -0.0033 186 LEU 14 HA -0.0012 -0.0004 -0.0035 187 LEU 14 CB -0.0019 -0.0006 -0.0039 188 LEU 14 HB1 -0.0013 -0.0000 -0.0039 189 LEU 14 HB2 -0.0022 -0.0011 -0.0036 190 LEU 14 CG -0.0026 -0.0004 -0.0047 191 LEU 14 HG -0.0032 -0.0009 -0.0047 192 LEU 14 CD1 -0.0029 0.0000 -0.0053 193 LEU 14 HD11 -0.0023 0.0006 -0.0054 194 LEU 14 HD12 -0.0035 0.0002 -0.0059 195 LEU 14 HD13 -0.0032 -0.0005 -0.0051 196 LEU 14 CD2 -0.0024 0.0003 -0.0051 197 LEU 14 HD21 -0.0022 0.0000 -0.0048 198 LEU 14 HD22 -0.0029 0.0005 -0.0058 199 LEU 14 HD23 -0.0017 0.0009 -0.0051 200 LEU 14 C -0.0008 -0.0012 -0.0024 201 LEU 14 O -0.0010 -0.0018 -0.0019 202 SER 15 N -0.0035 -0.0011 0.0003 203 SER 15 HN -0.0040 -0.0003 0.0001 204 SER 15 CA -0.0027 -0.0015 0.0008 205 SER 15 HA -0.0021 -0.0020 0.0011 206 SER 15 CB -0.0030 -0.0023 0.0003 207 SER 15 HB1 -0.0024 -0.0024 0.0007 208 SER 15 HB2 -0.0037 -0.0018 -0.0001 209 SER 15 OG -0.0031 -0.0034 -0.0002 210 SER 15 HG1 -0.0033 -0.0032 -0.0003 211 SER 15 C -0.0023 -0.0004 0.0014 212 SER 15 O -0.0029 0.0005 0.0013 213 ALA 16 N -0.0011 -0.0012 0.0032 214 ALA 16 HN 0.0003 -0.0028 0.0028 215 ALA 16 CA 0.0002 0.0006 0.0042 216 ALA 16 HA -0.0013 0.0023 0.0046 217 ALA 16 CB 0.0029 0.0017 0.0053 218 ALA 16 HB1 0.0022 0.0029 0.0056 219 ALA 16 HB2 0.0046 0.0000 0.0049 220 ALA 16 HB3 0.0040 0.0032 0.0062 221 ALA 16 C 0.0012 -0.0010 0.0038 222 ALA 16 O 0.0025 -0.0033 0.0031 223 GLU 17 N -0.0011 0.0014 0.0044 224 GLU 17 HN -0.0036 0.0054 0.0067 225 GLU 17 CA -0.0022 0.0012 0.0035 226 GLU 17 HA 0.0020 -0.0025 0.0028 227 GLU 17 CB -0.0091 0.0010 -0.0017 228 GLU 17 HB1 -0.0104 0.0026 -0.0011 229 GLU 17 HB2 -0.0131 0.0042 -0.0015 230 GLU 17 CG -0.0092 -0.0052 -0.0080 231 GLU 17 HG1 -0.0082 -0.0070 -0.0091 232 GLU 17 HG2 -0.0054 -0.0083 -0.0084 233 GLU 17 CD -0.0162 -0.0046 -0.0125 234 GLU 17 OE1 -0.0190 -0.0075 -0.0175 235 GLU 17 OE2 -0.0196 -0.0006 -0.0109 236 GLU 17 C -0.0024 0.0069 0.0090 237 GLU 17 O -0.0064 0.0118 0.0111 238 GLY 18 N -0.0036 0.0123 0.0080 239 GLY 18 HN -0.0040 0.0079 0.0122 240 GLY 18 CA -0.0006 0.0194 0.0125 241 GLY 18 HA1 0.0008 0.0260 0.0103 242 GLY 18 HA2 0.0006 0.0179 0.0200 243 GLY 18 C -0.0011 0.0196 0.0102 244 GLY 18 O -0.0020 0.0137 0.0136 245 GLU 19 N -0.0050 0.0199 0.0085 246 GLU 19 HN -0.0014 0.0163 0.0127 247 GLU 19 CA -0.0048 0.0133 0.0067 248 GLU 19 HA -0.0093 0.0167 0.0009 249 GLU 19 CB -0.0042 0.0001 0.0035 250 GLU 19 HB1 -0.0039 -0.0049 0.0025 251 GLU 19 HB2 0.0005 -0.0036 0.0096 252 GLU 19 CG -0.0104 -0.0022 -0.0064 253 GLU 19 HG1 -0.0110 0.0023 -0.0060 254 GLU 19 HG2 -0.0151 0.0010 -0.0126 255 GLU 19 CD -0.0096 -0.0153 -0.0093 256 GLU 19 OE1 -0.0072 -0.0226 -0.0077 257 GLU 19 OE2 -0.0116 -0.0182 -0.0130 258 GLU 19 C 0.0013 0.0137 0.0161 259 GLU 19 O 0.0027 0.0071 0.0162 260 ALA 20 N -0.0032 0.0082 0.0077 261 ALA 20 HN -0.0032 0.0080 0.0076 262 ALA 20 CA -0.0033 0.0081 0.0067 263 ALA 20 HA -0.0033 0.0080 0.0070 264 ALA 20 CB -0.0037 0.0090 0.0060 265 ALA 20 HB1 -0.0038 0.0090 0.0054 266 ALA 20 HB2 -0.0038 0.0097 0.0065 267 ALA 20 HB3 -0.0038 0.0091 0.0058 268 ALA 20 C -0.0031 0.0071 0.0061 269 ALA 20 O -0.0030 0.0066 0.0062 270 VAL 21 N -0.0035 0.0058 0.0023 271 VAL 21 HN -0.0039 0.0068 0.0023 272 VAL 21 CA -0.0039 0.0047 0.0016 273 VAL 21 HA -0.0034 0.0037 0.0016 274 VAL 21 CB -0.0038 0.0049 0.0018 275 VAL 21 HB -0.0044 0.0059 0.0017 276 VAL 21 CG1 -0.0041 0.0036 0.0011 277 VAL 21 HG11 -0.0051 0.0035 0.0005 278 VAL 21 HG12 -0.0035 0.0026 0.0012 279 VAL 21 HG13 -0.0040 0.0037 0.0013 280 VAL 21 CG2 -0.0024 0.0050 0.0027 281 VAL 21 HG21 -0.0023 0.0050 0.0028 282 VAL 21 HG22 -0.0018 0.0041 0.0028 283 VAL 21 HG23 -0.0022 0.0060 0.0032 284 VAL 21 C -0.0053 0.0048 0.0008 285 VAL 21 O -0.0060 0.0059 0.0007 286 LYS 22 N -0.0063 -0.0014 -0.0004 287 LYS 22 HN -0.0054 -0.0017 -0.0010 288 LYS 22 CA -0.0075 -0.0017 -0.0008 289 LYS 22 HA -0.0083 -0.0013 0.0000 290 LYS 22 CB -0.0085 -0.0022 -0.0020 291 LYS 22 HB1 -0.0090 -0.0019 -0.0015 292 LYS 22 HB2 -0.0096 -0.0023 -0.0022 293 LYS 22 CG -0.0077 -0.0028 -0.0033 294 LYS 22 HG1 -0.0078 -0.0031 -0.0041 295 LYS 22 HG2 -0.0064 -0.0027 -0.0031 296 LYS 22 CD -0.0082 -0.0031 -0.0040 297 LYS 22 HD1 -0.0073 -0.0035 -0.0049 298 LYS 22 HD2 -0.0080 -0.0028 -0.0033 299 LYS 22 CE -0.0098 -0.0034 -0.0047 300 LYS 22 HE1 -0.0107 -0.0030 -0.0038 301 LYS 22 HE2 -0.0100 -0.0037 -0.0054 302 LYS 22 NZ -0.0100 -0.0038 -0.0056 303 LYS 22 HZ1 -0.0110 -0.0041 -0.0062 304 LYS 22 HZ2 -0.0099 -0.0036 -0.0050 305 LYS 22 HZ3 -0.0090 -0.0041 -0.0063 306 LYS 22 C -0.0068 -0.0019 -0.0014 307 LYS 22 O -0.0055 -0.0021 -0.0019 308 THR 23 N -0.0042 -0.0056 -0.0067 309 THR 23 HN -0.0038 -0.0053 -0.0070 310 THR 23 CA -0.0043 -0.0057 -0.0068 311 THR 23 HA -0.0047 -0.0061 -0.0067 312 THR 23 CB -0.0039 -0.0058 -0.0076 313 THR 23 HB -0.0035 -0.0054 -0.0077 314 THR 23 OG1 -0.0041 -0.0062 -0.0081 315 THR 23 HG1 -0.0038 -0.0062 -0.0085 316 THR 23 CG2 -0.0040 -0.0059 -0.0077 317 THR 23 HG21 -0.0038 -0.0060 -0.0082 318 THR 23 HG22 -0.0039 -0.0056 -0.0073 319 THR 23 HG23 -0.0045 -0.0063 -0.0075 320 THR 23 C -0.0041 -0.0052 -0.0063 321 THR 23 O -0.0037 -0.0047 -0.0062 322 HIS 24 N -0.0054 -0.0055 -0.0043 323 HIS 24 HN -0.0067 -0.0073 -0.0046 324 HIS 24 CA -0.0051 -0.0031 -0.0022 325 HIS 24 HA -0.0034 -0.0013 -0.0025 326 HIS 24 CB -0.0073 -0.0028 0.0006 327 HIS 24 HB1 -0.0091 -0.0047 0.0009 328 HIS 24 HB2 -0.0073 -0.0026 0.0008 329 HIS 24 CD2 -0.0092 -0.0002 0.0055 330 HIS 24 HD2 -0.0112 -0.0017 0.0063 331 HIS 24 CG -0.0073 -0.0004 0.0030 332 HIS 24 NE2 -0.0082 0.0026 0.0069 333 HIS 24 HE2 -0.0091 0.0035 0.0089 334 HIS 24 ND1 -0.0051 0.0021 0.0028 335 HIS 24 HD1 -0.0034 0.0025 0.0012 336 HIS 24 CE1 -0.0057 0.0038 0.0052 337 HIS 24 HE1 -0.0044 0.0060 0.0059 338 HIS 24 C -0.0050 -0.0032 -0.0026 339 HIS 24 O -0.0063 -0.0053 -0.0031 340 HIS 25 N -0.0025 -0.0028 0.0041 341 HIS 25 HN -0.0030 0.0014 0.0049 342 HIS 25 CA 0.0013 -0.0011 0.0009 343 HIS 25 HA 0.0039 -0.0057 -0.0017 344 HIS 25 CB 0.0050 0.0059 -0.0019 345 HIS 25 HB1 0.0079 0.0047 -0.0045 346 HIS 25 HB2 0.0076 0.0075 -0.0040 347 HIS 25 CD2 0.0003 0.0185 0.0031 348 HIS 25 HD2 0.0008 0.0198 0.0028 349 HIS 25 CG 0.0018 0.0125 0.0014 350 HIS 25 NE2 -0.0023 0.0230 0.0057 351 HIS 25 HE2 -0.0041 0.0278 0.0075 352 HIS 25 ND1 0.0003 0.0131 0.0027 353 HIS 25 HD1 0.0010 0.0096 0.0019 354 HIS 25 CE1 -0.0022 0.0195 0.0053 355 HIS 25 HE1 -0.0040 0.0217 0.0070 356 HIS 25 C -0.0018 0.0001 0.0037 357 HIS 25 O 0.0005 -0.0009 0.0016 358 GLY 26 N 0.0004 -0.0018 0.0072 359 GLY 26 HN -0.0002 -0.0014 0.0078 360 GLY 26 CA -0.0014 -0.0013 0.0088 361 GLY 26 HA1 -0.0016 -0.0036 0.0085 362 GLY 26 HA2 -0.0033 -0.0008 0.0104 363 GLY 26 C -0.0006 0.0017 0.0086 364 GLY 26 O 0.0009 0.0041 0.0077 365 HIS 27 N 0.0020 0.0069 0.0107 366 HIS 27 HN -0.0010 0.0022 0.0117 367 HIS 27 CA 0.0018 0.0098 0.0139 368 HIS 27 HA -0.0006 0.0052 0.0137 369 HIS 27 CB 0.0066 0.0150 0.0102 370 HIS 27 HB1 0.0059 0.0166 0.0129 371 HIS 27 HB2 0.0092 0.0199 0.0102 372 HIS 27 CD2 0.0133 0.0128 -0.0036 373 HIS 27 HD2 0.0161 0.0171 -0.0044 374 HIS 27 CG 0.0089 0.0113 0.0027 375 HIS 27 NE2 0.0135 0.0076 -0.0089 376 HIS 27 HE2 0.0162 0.0069 -0.0141 377 HIS 27 ND1 0.0065 0.0052 0.0013 378 HIS 27 HD1 0.0032 0.0029 0.0049 379 HIS 27 CE1 0.0094 0.0031 -0.0057 380 HIS 27 HE1 0.0085 -0.0016 -0.0086 381 HIS 27 C -0.0008 0.0132 0.0215 382 HIS 27 O 0.0004 0.0170 0.0230 383 HIS 28 N 0.0135 0.0105 0.0043 384 HIS 28 HN 0.0165 0.0150 0.0058 385 HIS 28 CA 0.0080 0.0117 -0.0021 386 HIS 28 HA 0.0086 0.0176 -0.0037 387 HIS 28 CB 0.0056 0.0109 -0.0044 388 HIS 28 HB1 0.0084 0.0153 -0.0031 389 HIS 28 HB2 0.0015 0.0123 -0.0094 390 HIS 28 CD2 0.0072 0.0023 0.0007 391 HIS 28 HD2 0.0102 0.0062 0.0024 392 HIS 28 CG 0.0049 0.0035 -0.0023 393 HIS 28 NE2 0.0053 -0.0052 0.0014 394 HIS 28 HE2 0.0063 -0.0076 0.0034 395 HIS 28 ND1 0.0014 -0.0033 -0.0036 396 HIS 28 HD1 -0.0010 -0.0044 -0.0058 397 HIS 28 CE1 0.0018 -0.0083 -0.0012 398 HIS 28 HE1 -0.0003 -0.0143 -0.0012 399 HIS 28 C 0.0036 0.0079 -0.0055 400 HIS 28 O -0.0000 0.0110 -0.0106 401 ASP 29 N -0.0005 -0.0042 0.0035 402 ASP 29 HN -0.0006 -0.0044 0.0040 403 ASP 29 CA -0.0011 -0.0047 0.0043 404 ASP 29 HA -0.0021 -0.0046 0.0035 405 ASP 29 CB -0.0020 -0.0056 0.0057 406 ASP 29 HB1 -0.0025 -0.0060 0.0064 407 ASP 29 HB2 -0.0011 -0.0057 0.0065 408 ASP 29 CG -0.0035 -0.0057 0.0052 409 ASP 29 OD1 -0.0041 -0.0064 0.0062 410 ASP 29 OD2 -0.0041 -0.0053 0.0037 411 ASP 29 C 0.0002 -0.0045 0.0048 412 ASP 29 O 0.0017 -0.0044 0.0053 413 HIS 30 N 0.0043 -0.0234 0.0165 414 HIS 30 HN 0.0184 -0.0428 0.0035 415 HIS 30 CA -0.0017 0.0112 -0.0026 416 HIS 30 HA -0.0169 0.0286 0.0148 417 HIS 30 CB 0.0105 0.0129 -0.0312 418 HIS 30 HB1 0.0051 0.0398 -0.0444 419 HIS 30 HB2 0.0261 -0.0034 -0.0503 420 HIS 30 CD2 0.0243 -0.0279 -0.0234 421 HIS 30 HD2 0.0395 -0.0473 -0.0391 422 HIS 30 CG 0.0098 0.0000 -0.0175 423 HIS 30 NE2 0.0156 -0.0273 -0.0049 424 HIS 30 HE2 0.0221 -0.0448 -0.0028 425 HIS 30 ND1 -0.0075 0.0183 0.0037 426 HIS 30 HD1 -0.0205 0.0402 0.0118 427 HIS 30 CE1 -0.0035 0.0011 0.0108 428 HIS 30 HE1 -0.0141 0.0080 0.0279 429 HIS 30 C 0.0006 0.0236 -0.0193 430 HIS 30 O 0.0144 0.0046 -0.0320 431 HIS 31 N 0.0069 -0.0065 0.0054 432 HIS 31 HN 0.0073 -0.0072 0.0050 433 HIS 31 CA 0.0063 -0.0049 0.0062 434 HIS 31 HA 0.0051 -0.0044 0.0061 435 HIS 31 CB 0.0059 -0.0049 0.0061 436 HIS 31 HB1 0.0056 -0.0036 0.0067 437 HIS 31 HB2 0.0070 -0.0055 0.0060 438 HIS 31 CD2 0.0042 -0.0073 0.0042 439 HIS 31 HD2 0.0052 -0.0083 0.0039 440 HIS 31 CG 0.0043 -0.0057 0.0052 441 HIS 31 NE2 0.0024 -0.0074 0.0038 442 HIS 31 HE2 0.0019 -0.0083 0.0030 443 HIS 31 ND1 0.0026 -0.0048 0.0053 444 HIS 31 HD1 0.0023 -0.0036 0.0059 445 HIS 31 CE1 0.0016 -0.0058 0.0044 446 HIS 31 HE1 0.0001 -0.0056 0.0042 447 HIS 31 C 0.0076 -0.0036 0.0072 448 HIS 31 O 0.0092 -0.0040 0.0074 449 THR 32 N 0.0043 -0.0079 0.0067 450 THR 32 HN 0.0030 -0.0079 0.0070 451 THR 32 CA 0.0054 -0.0059 0.0068 452 THR 32 HA 0.0070 -0.0063 0.0063 453 THR 32 CB 0.0047 -0.0047 0.0071 454 THR 32 HB 0.0031 -0.0043 0.0076 455 THR 32 OG1 0.0049 -0.0058 0.0069 456 THR 32 HG1 0.0047 -0.0072 0.0067 457 THR 32 CG2 0.0060 -0.0027 0.0071 458 THR 32 HG21 0.0055 -0.0019 0.0074 459 THR 32 HG22 0.0059 -0.0017 0.0073 460 THR 32 HG23 0.0076 -0.0031 0.0067 461 THR 32 C 0.0054 -0.0047 0.0070 462 THR 32 O 0.0038 -0.0043 0.0074 463 HIS 33 N 0.0089 -0.0012 0.0122 464 HIS 33 HN 0.0097 -0.0011 0.0127 465 HIS 33 CA 0.0086 -0.0015 0.0120 466 HIS 33 HA 0.0078 -0.0017 0.0114 467 HIS 33 CB 0.0092 -0.0027 0.0126 468 HIS 33 HB1 0.0091 -0.0029 0.0125 469 HIS 33 HB2 0.0101 -0.0025 0.0133 470 HIS 33 CD2 0.0081 -0.0043 0.0120 471 HIS 33 HD2 0.0076 -0.0037 0.0115 472 HIS 33 CG 0.0089 -0.0040 0.0126 473 HIS 33 NE2 0.0082 -0.0056 0.0123 474 HIS 33 HE2 0.0078 -0.0062 0.0120 475 HIS 33 ND1 0.0094 -0.0052 0.0131 476 HIS 33 HD1 0.0100 -0.0052 0.0136 477 HIS 33 CE1 0.0090 -0.0061 0.0129 478 HIS 33 HE1 0.0092 -0.0071 0.0133 479 HIS 33 C 0.0090 -0.0002 0.0121 480 HIS 33 O 0.0099 0.0003 0.0127 481 PHE 34 N 0.0046 0.0014 0.0048 482 PHE 34 HN 0.0037 0.0010 0.0046 483 PHE 34 CA 0.0048 0.0028 0.0048 484 PHE 34 HA 0.0056 0.0032 0.0050 485 PHE 34 CB 0.0035 0.0037 0.0045 486 PHE 34 HB1 0.0037 0.0048 0.0045 487 PHE 34 HB2 0.0027 0.0033 0.0043 488 PHE 34 CG 0.0031 0.0037 0.0044 489 PHE 34 CD1 0.0039 0.0045 0.0045 490 PHE 34 HD1 0.0048 0.0050 0.0047 491 PHE 34 CE1 0.0035 0.0046 0.0044 492 PHE 34 HE1 0.0041 0.0052 0.0045 493 PHE 34 CZ 0.0024 0.0039 0.0042 494 PHE 34 HZ 0.0021 0.0039 0.0041 495 PHE 34 CD2 0.0020 0.0030 0.0041 496 PHE 34 HD2 0.0014 0.0025 0.0040 497 PHE 34 CE2 0.0016 0.0031 0.0040 498 PHE 34 HE2 0.0007 0.0026 0.0038 499 PHE 34 C 0.0053 0.0030 0.0049 500 PHE 34 O 0.0047 0.0026 0.0048 501 HIS 35 N 0.0037 0.0026 0.0043 502 HIS 35 HN 0.0055 0.0028 0.0041 503 HIS 35 CA 0.0018 0.0026 0.0034 504 HIS 35 HA -0.0001 0.0024 0.0038 505 HIS 35 CB 0.0023 0.0025 0.0046 506 HIS 35 HB1 0.0011 0.0025 0.0037 507 HIS 35 HB2 0.0043 0.0027 0.0044 508 HIS 35 CD2 0.0033 0.0018 0.0094 509 HIS 35 HD2 0.0053 0.0019 0.0094 510 HIS 35 CG 0.0017 0.0020 0.0074 511 HIS 35 NE2 0.0020 0.0013 0.0117 512 HIS 35 HE2 0.0026 0.0011 0.0134 513 HIS 35 ND1 -0.0006 0.0016 0.0085 514 HIS 35 HD1 -0.0021 0.0016 0.0075 515 HIS 35 CE1 -0.0003 0.0012 0.0110 516 HIS 35 HE1 -0.0018 0.0008 0.0124 517 HIS 35 C 0.0019 0.0031 0.0005 518 HIS 35 O 0.0039 0.0034 -0.0006 519 VAL 36 N -0.0026 -0.0013 -0.0022 520 VAL 36 HN -0.0030 -0.0004 -0.0016 521 VAL 36 CA -0.0026 -0.0036 -0.0038 522 VAL 36 HA -0.0013 -0.0044 -0.0043 523 VAL 36 CB -0.0018 -0.0042 -0.0042 524 VAL 36 HB -0.0031 -0.0034 -0.0037 525 VAL 36 CG1 -0.0019 -0.0067 -0.0059 526 VAL 36 HG11 -0.0040 -0.0073 -0.0064 527 VAL 36 HG12 -0.0007 -0.0076 -0.0065 528 VAL 36 HG13 -0.0011 -0.0071 -0.0062 529 VAL 36 CG2 0.0010 -0.0035 -0.0035 530 VAL 36 HG21 0.0024 -0.0044 -0.0041 531 VAL 36 HG22 0.0012 -0.0017 -0.0023 532 VAL 36 HG23 0.0016 -0.0039 -0.0038 533 VAL 36 C -0.0054 -0.0044 -0.0045 534 VAL 36 O -0.0073 -0.0036 -0.0040 535 GLU 37 N -0.0064 -0.0028 -0.0063 536 GLU 37 HN -0.0040 -0.0042 -0.0067 537 GLU 37 CA -0.0099 -0.0035 -0.0083 538 GLU 37 HA -0.0123 -0.0019 -0.0077 539 GLU 37 CB -0.0099 -0.0038 -0.0086 540 GLU 37 HB1 -0.0075 -0.0057 -0.0095 541 GLU 37 HB2 -0.0093 -0.0018 -0.0064 542 GLU 37 CG -0.0137 -0.0041 -0.0104 543 GLU 37 HG1 -0.0160 -0.0024 -0.0096 544 GLU 37 HG2 -0.0142 -0.0063 -0.0126 545 GLU 37 CD -0.0136 -0.0039 -0.0101 546 GLU 37 OE1 -0.0117 -0.0060 -0.0114 547 GLU 37 OE2 -0.0152 -0.0015 -0.0084 548 GLU 37 C -0.0101 -0.0064 -0.0112 549 GLU 37 O -0.0074 -0.0085 -0.0121 550 ASN 38 N -0.0120 -0.0066 -0.0067 551 ASN 38 HN -0.0153 -0.0083 -0.0018 552 ASN 38 CA -0.0137 -0.0079 -0.0145 553 ASN 38 HA -0.0116 -0.0069 -0.0196 554 ASN 38 CB -0.0220 -0.0129 -0.0160 555 ASN 38 HB1 -0.0239 -0.0140 -0.0177 556 ASN 38 HB2 -0.0232 -0.0138 -0.0213 557 ASN 38 CG -0.0263 -0.0150 -0.0083 558 ASN 38 OD1 -0.0256 -0.0145 -0.0056 559 ASN 38 ND2 -0.0310 -0.0176 -0.0046 560 ASN 38 HD21 -0.0339 -0.0191 0.0003 561 ASN 38 HD22 -0.0318 -0.0182 -0.0070 562 ASN 38 C -0.0098 -0.0057 -0.0157 563 ASN 38 O -0.0083 -0.0046 -0.0098 564 HIS 39 N -0.0109 0.0028 -0.0093 565 HIS 39 HN -0.0104 0.0038 -0.0056 566 HIS 39 CA -0.0115 -0.0012 -0.0117 567 HIS 39 HA -0.0120 -0.0003 -0.0159 568 HIS 39 CB -0.0118 -0.0070 -0.0110 569 HIS 39 HB1 -0.0121 -0.0100 -0.0119 570 HIS 39 HB2 -0.0113 -0.0075 -0.0068 571 HIS 39 CD2 -0.0122 -0.0078 -0.0136 572 HIS 39 HD2 -0.0117 -0.0064 -0.0101 573 HIS 39 CG -0.0123 -0.0081 -0.0146 574 HIS 39 NE2 -0.0129 -0.0095 -0.0182 575 HIS 39 HE2 -0.0130 -0.0093 -0.0191 576 HIS 39 ND1 -0.0131 -0.0101 -0.0196 577 HIS 39 HD1 -0.0134 -0.0107 -0.0214 578 HIS 39 CE1 -0.0134 -0.0108 -0.0217 579 HIS 39 HE1 -0.0140 -0.0122 -0.0257 580 HIS 39 C -0.0112 -0.0009 -0.0093 581 HIS 39 O -0.0113 -0.0049 -0.0084 582 GLY 40 N -0.0060 -0.0056 0.0145 583 GLY 40 HN 0.0058 -0.0055 0.0041 584 GLY 40 CA -0.0006 -0.0046 0.0359 585 GLY 40 HA1 -0.0124 -0.0046 0.0474 586 GLY 40 HA2 0.0152 -0.0037 0.0395 587 GLY 40 C 0.0003 -0.0045 0.0368 588 GLY 40 O 0.0082 -0.0047 0.0222 589 GLY 41 N -0.0266 0.0376 -0.0098 590 GLY 41 HN -0.0218 0.0342 -0.0234 591 GLY 41 CA -0.0293 0.0385 0.0047 592 GLY 41 HA1 -0.0264 0.0364 -0.0029 593 GLY 41 HA2 -0.0403 0.0496 0.0099 594 GLY 41 C -0.0217 0.0278 0.0239 595 GLY 41 O -0.0262 0.0306 0.0389 596 LYS 42 N 0.0034 -0.0114 0.0294 597 LYS 42 HN 0.0012 -0.0115 0.0303 598 LYS 42 CA 0.0012 -0.0094 0.0254 599 LYS 42 HA 0.0045 -0.0092 0.0239 600 LYS 42 CB -0.0036 -0.0096 0.0274 601 LYS 42 HB1 -0.0059 -0.0079 0.0241 602 LYS 42 HB2 -0.0064 -0.0103 0.0299 603 LYS 42 CG -0.0017 -0.0111 0.0301 604 LYS 42 HG1 0.0006 -0.0128 0.0335 605 LYS 42 HG2 0.0013 -0.0103 0.0275 606 LYS 42 CD -0.0063 -0.0110 0.0316 607 LYS 42 HD1 -0.0045 -0.0118 0.0327 608 LYS 42 HD2 -0.0085 -0.0092 0.0281 609 LYS 42 CE -0.0105 -0.0123 0.0357 610 LYS 42 HE1 -0.0137 -0.0121 0.0363 611 LYS 42 HE2 -0.0124 -0.0116 0.0347 612 LYS 42 NZ -0.0079 -0.0147 0.0406 613 LYS 42 HZ1 -0.0108 -0.0156 0.0435 614 LYS 42 HZ2 -0.0058 -0.0154 0.0414 615 LYS 42 HZ3 -0.0051 -0.0150 0.0402 616 LYS 42 C -0.0001 -0.0073 0.0210 617 LYS 42 O -0.0020 -0.0074 0.0218 618 VAL 43 N -0.0031 -0.0103 0.0058 619 VAL 43 HN -0.0024 -0.0103 0.0058 620 VAL 43 CA -0.0037 -0.0091 0.0038 621 VAL 43 HA -0.0038 -0.0092 0.0039 622 VAL 43 CB -0.0018 -0.0081 0.0020 623 VAL 43 HB -0.0022 -0.0072 0.0005 624 VAL 43 CG1 0.0008 -0.0086 0.0028 625 VAL 43 HG11 0.0022 -0.0078 0.0014 626 VAL 43 HG12 0.0008 -0.0088 0.0033 627 VAL 43 HG13 0.0015 -0.0094 0.0042 628 VAL 43 CG2 -0.0017 -0.0077 0.0014 629 VAL 43 HG21 -0.0003 -0.0070 0.0002 630 VAL 43 HG22 -0.0014 -0.0086 0.0028 631 VAL 43 HG23 -0.0035 -0.0073 0.0007 632 VAL 43 C -0.0063 -0.0087 0.0030 633 VAL 43 O -0.0073 -0.0091 0.0038 634 ALA 44 N -0.0029 -0.0049 -0.0055 635 ALA 44 HN -0.0032 -0.0042 -0.0057 636 ALA 44 CA -0.0029 -0.0054 -0.0056 637 ALA 44 HA -0.0025 -0.0061 -0.0053 638 ALA 44 CB -0.0037 -0.0057 -0.0065 639 ALA 44 HB1 -0.0038 -0.0062 -0.0068 640 ALA 44 HB2 -0.0041 -0.0049 -0.0068 641 ALA 44 HB3 -0.0037 -0.0061 -0.0066 642 ALA 44 C -0.0027 -0.0045 -0.0052 643 ALA 44 O -0.0029 -0.0036 -0.0052 644 LEU 45 N 0.0007 0.0001 -0.0021 645 LEU 45 HN 0.0006 0.0008 -0.0021 646 LEU 45 CA 0.0004 -0.0006 -0.0025 647 LEU 45 HA 0.0005 -0.0013 -0.0026 648 LEU 45 CB -0.0003 -0.0003 -0.0033 649 LEU 45 HB1 -0.0005 -0.0007 -0.0036 650 LEU 45 HB2 -0.0004 0.0005 -0.0033 651 LEU 45 CG -0.0008 -0.0003 -0.0038 652 LEU 45 HG -0.0006 0.0002 -0.0035 653 LEU 45 CD1 -0.0014 0.0002 -0.0045 654 LEU 45 HD11 -0.0018 0.0002 -0.0049 655 LEU 45 HD12 -0.0015 0.0009 -0.0044 656 LEU 45 HD13 -0.0017 -0.0003 -0.0048 657 LEU 45 CD2 -0.0007 -0.0013 -0.0039 658 LEU 45 HD21 -0.0007 -0.0018 -0.0040 659 LEU 45 HD22 -0.0003 -0.0014 -0.0035 660 LEU 45 HD23 -0.0012 -0.0014 -0.0045 661 LEU 45 C 0.0008 -0.0006 -0.0021 662 LEU 45 O 0.0008 0.0002 -0.0020 663 LYS 46 N 0.0075 0.0015 -0.0033 664 LYS 46 HN 0.0055 0.0013 -0.0029 665 LYS 46 CA 0.0089 0.0019 -0.0011 666 LYS 46 HA 0.0112 0.0021 -0.0016 667 LYS 46 CB 0.0078 0.0018 -0.0011 668 LYS 46 HB1 0.0079 0.0015 -0.0033 669 LYS 46 HB2 0.0093 0.0021 0.0002 670 LYS 46 CG 0.0047 0.0015 0.0001 671 LYS 46 HG1 0.0046 0.0018 0.0024 672 LYS 46 HG2 0.0032 0.0012 -0.0010 673 LYS 46 CD 0.0038 0.0014 -0.0003 674 LYS 46 HD1 0.0037 0.0011 -0.0027 675 LYS 46 HD2 0.0056 0.0017 0.0005 676 LYS 46 CE 0.0010 0.0012 0.0011 677 LYS 46 HE1 0.0012 0.0015 0.0035 678 LYS 46 HE2 -0.0008 0.0009 0.0004 679 LYS 46 NZ 0.0004 0.0010 0.0004 680 LYS 46 HZ1 -0.0006 0.0007 -0.0017 681 LYS 46 HZ2 -0.0011 0.0010 0.0017 682 LYS 46 HZ3 0.0022 0.0012 0.0002 683 LYS 46 C 0.0086 0.0022 0.0018 684 LYS 46 O 0.0066 0.0020 0.0024 685 THR 47 N 0.0112 0.0060 0.0049 686 THR 47 HN 0.0124 0.0065 0.0047 687 THR 47 CA 0.0107 0.0031 0.0053 688 THR 47 HA 0.0087 0.0029 0.0055 689 THR 47 CB 0.0110 0.0016 0.0055 690 THR 47 HB 0.0102 -0.0004 0.0058 691 THR 47 OG1 0.0137 0.0015 0.0053 692 THR 47 HG1 0.0136 0.0008 0.0054 693 THR 47 CG2 0.0094 0.0031 0.0054 694 THR 47 HG21 0.0102 0.0050 0.0051 695 THR 47 HG22 0.0095 0.0019 0.0056 696 THR 47 HG23 0.0073 0.0033 0.0056 697 THR 47 C 0.0125 0.0018 0.0054 698 THR 47 O 0.0143 0.0029 0.0051 699 HIS 48 N 0.0139 0.0000 0.0085 700 HIS 48 HN 0.0117 -0.0014 0.0097 701 HIS 48 CA 0.0155 -0.0031 0.0103 702 HIS 48 HA 0.0141 -0.0017 0.0096 703 HIS 48 CB 0.0130 -0.0077 0.0136 704 HIS 48 HB1 0.0086 -0.0071 0.0138 705 HIS 48 HB2 0.0141 -0.0101 0.0150 706 HIS 48 CD2 0.0173 -0.0139 0.0170 707 HIS 48 HD2 0.0192 -0.0163 0.0183 708 HIS 48 CG 0.0145 -0.0099 0.0148 709 HIS 48 NE2 0.0174 -0.0144 0.0173 710 HIS 48 HE2 0.0190 -0.0171 0.0189 711 HIS 48 ND1 0.0127 -0.0080 0.0138 712 HIS 48 HD1 0.0105 -0.0051 0.0123 713 HIS 48 CE1 0.0146 -0.0108 0.0154 714 HIS 48 HE1 0.0139 -0.0103 0.0152 715 HIS 48 C 0.0215 -0.0040 0.0101 716 HIS 48 O 0.0236 -0.0050 0.0105 717 CYS 49 N 0.0297 -0.0086 -0.0049 718 CYS 49 HN 0.0226 -0.0102 0.0029 719 CYS 49 CA 0.0372 -0.0161 -0.0155 720 CYS 49 HA 0.0435 -0.0173 -0.0231 721 CYS 49 CB 0.0316 -0.0324 -0.0132 722 CYS 49 HB1 0.0258 -0.0310 -0.0060 723 CYS 49 HB2 0.0274 -0.0381 -0.0097 724 CYS 49 SG 0.0403 -0.0446 -0.0264 725 CYS 49 HG1 0.0461 -0.0334 -0.0302 726 CYS 49 C 0.0419 -0.0065 -0.0186 727 CYS 49 O 0.0484 -0.0107 -0.0272 728 GLY 50 N 0.0208 0.0014 0.0033 729 GLY 50 HN 0.0186 0.0010 0.0034 730 GLY 50 CA 0.0221 0.0044 0.0027 731 GLY 50 HA1 0.0245 0.0042 0.0028 732 GLY 50 HA2 0.0205 0.0054 0.0025 733 GLY 50 C 0.0221 0.0068 0.0022 734 GLY 50 O 0.0239 0.0091 0.0017 735 LYS 51 N 0.0136 0.0075 0.0074 736 LYS 51 HN 0.0144 0.0080 0.0049 737 LYS 51 CA 0.0137 0.0106 0.0065 738 LYS 51 HA 0.0125 0.0110 0.0099 739 LYS 51 CB 0.0140 0.0161 0.0044 740 LYS 51 HB1 0.0140 0.0185 0.0041 741 LYS 51 HB2 0.0153 0.0157 0.0006 742 LYS 51 CG 0.0127 0.0192 0.0076 743 LYS 51 HG1 0.0132 0.0227 0.0054 744 LYS 51 HG2 0.0127 0.0168 0.0083 745 LYS 51 CD 0.0110 0.0210 0.0126 746 LYS 51 HD1 0.0105 0.0175 0.0147 747 LYS 51 HD2 0.0111 0.0236 0.0117 748 LYS 51 CE 0.0097 0.0239 0.0157 749 LYS 51 HE1 0.0103 0.0269 0.0134 750 LYS 51 HE2 0.0094 0.0211 0.0173 751 LYS 51 NZ 0.0081 0.0266 0.0199 752 LYS 51 HZ1 0.0072 0.0282 0.0223 753 LYS 51 HZ2 0.0084 0.0295 0.0186 754 LYS 51 HZ3 0.0076 0.0240 0.0221 755 LYS 51 C 0.0151 0.0077 0.0028 756 LYS 51 O 0.0165 0.0057 -0.0009 757 TYR 52 N 0.0087 0.0023 -0.0011 758 TYR 52 HN 0.0100 0.0029 -0.0010 759 TYR 52 CA 0.0075 0.0024 -0.0033 760 TYR 52 HA 0.0060 0.0016 -0.0032 761 TYR 52 CB 0.0076 0.0028 -0.0045 762 TYR 52 HB1 0.0070 0.0031 -0.0062 763 TYR 52 HB2 0.0092 0.0036 -0.0043 764 TYR 52 CG 0.0062 0.0019 -0.0035 765 TYR 52 CD1 0.0068 0.0015 -0.0015 766 TYR 52 HD1 0.0083 0.0019 -0.0005 767 TYR 52 CE1 0.0055 0.0006 -0.0006 768 TYR 52 HE1 0.0060 0.0004 0.0010 769 TYR 52 CZ 0.0037 0.0001 -0.0018 770 TYR 52 OH 0.0023 -0.0008 -0.0009 771 TYR 52 HH 0.0012 -0.0011 -0.0020 772 TYR 52 CD2 0.0043 0.0013 -0.0047 773 TYR 52 HD2 0.0038 0.0016 -0.0063 774 TYR 52 CE2 0.0031 0.0004 -0.0039 775 TYR 52 HE2 0.0016 0.0000 -0.0048 776 TYR 52 C 0.0084 0.0033 -0.0048 777 TYR 52 O 0.0102 0.0042 -0.0048 778 LEU 53 N -0.0007 0.0054 -0.0012 779 LEU 53 HN -0.0008 0.0054 -0.0012 780 LEU 53 CA -0.0006 0.0053 -0.0012 781 LEU 53 HA -0.0005 0.0052 -0.0011 782 LEU 53 CB -0.0008 0.0054 -0.0011 783 LEU 53 HB1 -0.0008 0.0054 -0.0011 784 LEU 53 HB2 -0.0009 0.0055 -0.0011 785 LEU 53 CG -0.0008 0.0053 -0.0008 786 LEU 53 HG -0.0007 0.0052 -0.0008 787 LEU 53 CD1 -0.0009 0.0053 -0.0007 788 LEU 53 HD11 -0.0009 0.0053 -0.0006 789 LEU 53 HD12 -0.0008 0.0053 -0.0008 790 LEU 53 HD13 -0.0011 0.0054 -0.0008 791 LEU 53 CD2 -0.0009 0.0053 -0.0007 792 LEU 53 HD21 -0.0009 0.0053 -0.0008 793 LEU 53 HD22 -0.0010 0.0053 -0.0005 794 LEU 53 HD23 -0.0011 0.0054 -0.0008 795 LEU 53 C -0.0006 0.0054 -0.0014 796 LEU 53 O -0.0007 0.0055 -0.0016 797 SER 54 N -0.0067 0.0033 -0.0032 798 SER 54 HN -0.0069 0.0028 -0.0032 799 SER 54 CA -0.0069 0.0027 -0.0027 800 SER 54 HA -0.0065 0.0034 -0.0023 801 SER 54 CB -0.0074 0.0019 -0.0037 802 SER 54 HB1 -0.0078 0.0012 -0.0040 803 SER 54 HB2 -0.0072 0.0025 -0.0046 804 SER 54 OG -0.0077 0.0013 -0.0033 805 SER 54 HG1 -0.0073 0.0020 -0.0033 806 SER 54 C -0.0072 0.0020 -0.0014 807 SER 54 O -0.0074 0.0016 -0.0013 808 ILE 55 N -0.0138 0.0042 -0.0063 809 ILE 55 HN -0.0138 0.0040 -0.0061 810 ILE 55 CA -0.0137 0.0045 -0.0067 811 ILE 55 HA -0.0137 0.0047 -0.0069 812 ILE 55 CB -0.0137 0.0043 -0.0071 813 ILE 55 HB -0.0137 0.0042 -0.0070 814 ILE 55 CG2 -0.0137 0.0037 -0.0073 815 ILE 55 HG21 -0.0137 0.0038 -0.0074 816 ILE 55 HG22 -0.0138 0.0035 -0.0069 817 ILE 55 HG23 -0.0137 0.0035 -0.0076 818 ILE 55 CG1 -0.0136 0.0046 -0.0077 819 ILE 55 HG11 -0.0136 0.0049 -0.0076 820 ILE 55 HG12 -0.0136 0.0043 -0.0080 821 ILE 55 CD -0.0136 0.0049 -0.0078 822 ILE 55 HD1 -0.0136 0.0052 -0.0075 823 ILE 55 HD2 -0.0136 0.0046 -0.0078 824 ILE 55 HD3 -0.0135 0.0050 -0.0082 825 ILE 55 C -0.0137 0.0050 -0.0065 826 ILE 55 O -0.0137 0.0054 -0.0068 827 GLY 56 N -0.0189 -0.0021 -0.0035 828 GLY 56 HN -0.0177 -0.0000 -0.0054 829 GLY 56 CA -0.0208 -0.0054 -0.0052 830 GLY 56 HA1 -0.0216 -0.0068 -0.0067 831 GLY 56 HA2 -0.0203 -0.0045 -0.0073 832 GLY 56 C -0.0222 -0.0079 -0.0022 833 GLY 56 O -0.0216 -0.0068 0.0006 834 ASP 57 N -0.0243 -0.0405 0.0074 835 ASP 57 HN -0.0045 -0.0710 0.0119 836 ASP 57 CA -0.0232 -0.0232 0.0002 837 ASP 57 HA -0.0268 0.0148 -0.0133 838 ASP 57 CB 0.0247 -0.0430 -0.0099 839 ASP 57 HB1 0.0270 -0.0309 -0.0155 840 ASP 57 HB2 0.0288 -0.0821 0.0039 841 ASP 57 CG 0.0677 -0.0283 -0.0316 842 ASP 57 OD1 0.0619 0.0038 -0.0420 843 ASP 57 OD2 0.1071 -0.0487 -0.0383 844 ASP 57 C -0.0625 -0.0391 0.0210 845 ASP 57 O -0.0618 -0.0355 0.0194 846 HIS 58 N 0.0311 -0.0006 -0.0393 847 HIS 58 HN 0.0309 0.0018 -0.0399 848 HIS 58 CA 0.0261 -0.0061 -0.0337 849 HIS 58 HA 0.0245 -0.0046 -0.0328 850 HIS 58 CB 0.0296 -0.0158 -0.0337 851 HIS 58 HB1 0.0322 -0.0171 -0.0355 852 HIS 58 HB2 0.0337 -0.0170 -0.0368 853 HIS 58 CD2 0.0242 -0.0294 -0.0255 854 HIS 58 HD2 0.0268 -0.0316 -0.0270 855 HIS 58 CG 0.0250 -0.0225 -0.0281 856 HIS 58 NE2 0.0195 -0.0335 -0.0204 857 HIS 58 HE2 0.0180 -0.0391 -0.0177 858 HIS 58 ND1 0.0207 -0.0221 -0.0247 859 HIS 58 HD1 0.0202 -0.0178 -0.0255 860 HIS 58 CE1 0.0176 -0.0289 -0.0202 861 HIS 58 HE1 0.0140 -0.0307 -0.0167 862 HIS 58 C 0.0195 -0.0044 -0.0287 863 HIS 58 O 0.0188 0.0003 -0.0295 864 LYS 59 N 0.0159 -0.0029 -0.0264 865 LYS 59 HN 0.0185 -0.0100 -0.0257 866 LYS 59 CA 0.0049 -0.0001 -0.0169 867 LYS 59 HA 0.0016 0.0107 -0.0187 868 LYS 59 CB -0.0011 -0.0065 -0.0078 869 LYS 59 HB1 -0.0092 -0.0049 -0.0004 870 LYS 59 HB2 0.0027 -0.0175 -0.0063 871 LYS 59 CG -0.0018 -0.0013 -0.0095 872 LYS 59 HG1 -0.0069 -0.0060 -0.0022 873 LYS 59 HG2 0.0061 -0.0051 -0.0156 874 LYS 59 CD -0.0056 0.0139 -0.0131 875 LYS 59 HD1 -0.0065 0.0164 -0.0134 876 LYS 59 HD2 0.0008 0.0178 -0.0213 877 LYS 59 CE -0.0157 0.0216 -0.0067 878 LYS 59 HE1 -0.0178 0.0323 -0.0098 879 LYS 59 HE2 -0.0145 0.0203 -0.0072 880 LYS 59 NZ -0.0246 0.0168 0.0045 881 LYS 59 HZ1 -0.0256 0.0171 0.0053 882 LYS 59 HZ2 -0.0231 0.0070 0.0077 883 LYS 59 HZ3 -0.0314 0.0226 0.0085 884 LYS 59 C 0.0029 -0.0039 -0.0130 885 LYS 59 O -0.0048 0.0030 -0.0086 886 GLN 60 N 0.0012 -0.0007 -0.0094 887 GLN 60 HN 0.0032 -0.0020 -0.0105 888 GLN 60 CA 0.0000 -0.0003 -0.0069 889 GLN 60 HA -0.0017 0.0006 -0.0052 890 GLN 60 CB 0.0023 -0.0024 -0.0046 891 GLN 60 HB1 0.0011 -0.0020 -0.0026 892 GLN 60 HB2 0.0039 -0.0033 -0.0062 893 GLN 60 CG 0.0039 -0.0040 -0.0026 894 GLN 60 HG1 0.0051 -0.0052 -0.0006 895 GLN 60 HG2 0.0056 -0.0048 -0.0046 896 GLN 60 CD 0.0021 -0.0029 -0.0010 897 GLN 60 OE1 0.0021 -0.0027 -0.0024 898 GLN 60 NE2 0.0005 -0.0024 0.0021 899 GLN 60 HE21 0.0004 -0.0025 0.0032 900 GLN 60 HE22 -0.0006 -0.0019 0.0034 901 GLN 60 C -0.0012 0.0010 -0.0088 902 GLN 60 O 0.0000 0.0006 -0.0116 903 VAL 61 N -0.0054 0.0079 -0.0044 904 VAL 61 HN -0.0057 0.0078 -0.0041 905 VAL 61 CA -0.0062 0.0077 -0.0043 906 VAL 61 HA -0.0064 0.0078 -0.0052 907 VAL 61 CB -0.0075 0.0075 -0.0038 908 VAL 61 HB -0.0073 0.0074 -0.0029 909 VAL 61 CG1 -0.0084 0.0073 -0.0036 910 VAL 61 HG11 -0.0085 0.0074 -0.0044 911 VAL 61 HG12 -0.0093 0.0072 -0.0033 912 VAL 61 HG13 -0.0080 0.0073 -0.0028 913 VAL 61 CG2 -0.0081 0.0075 -0.0048 914 VAL 61 HG21 -0.0090 0.0073 -0.0045 915 VAL 61 HG22 -0.0082 0.0076 -0.0057 916 VAL 61 HG23 -0.0075 0.0076 -0.0049 917 VAL 61 C -0.0057 0.0077 -0.0035 918 VAL 61 O -0.0052 0.0077 -0.0025 919 TYR 62 N -0.0058 0.0024 0.0030 920 TYR 62 HN -0.0060 0.0027 0.0026 921 TYR 62 CA -0.0063 0.0021 0.0014 922 TYR 62 HA -0.0059 0.0014 0.0019 923 TYR 62 CB -0.0064 0.0007 -0.0002 924 TYR 62 HB1 -0.0069 0.0014 -0.0009 925 TYR 62 HB2 -0.0058 -0.0005 0.0005 926 TYR 62 CG -0.0066 -0.0002 -0.0015 927 TYR 62 CD1 -0.0075 0.0004 -0.0033 928 TYR 62 HD1 -0.0080 0.0015 -0.0037 929 TYR 62 CE1 -0.0077 -0.0004 -0.0044 930 TYR 62 HE1 -0.0083 0.0001 -0.0058 931 TYR 62 CZ -0.0070 -0.0019 -0.0039 932 TYR 62 OH -0.0072 -0.0026 -0.0050 933 TYR 62 HH -0.0067 -0.0031 -0.0043 934 TYR 62 CD2 -0.0059 -0.0017 -0.0009 935 TYR 62 HD2 -0.0053 -0.0022 0.0005 936 TYR 62 CE2 -0.0061 -0.0025 -0.0021 937 TYR 62 HE2 -0.0056 -0.0036 -0.0016 938 TYR 62 C -0.0071 0.0040 0.0007 939 TYR 62 O -0.0075 0.0053 0.0008 940 LEU 63 N 0.0016 0.0088 0.0052 941 LEU 63 HN 0.0014 0.0087 0.0052 942 LEU 63 CA 0.0020 0.0087 0.0051 943 LEU 63 HA 0.0022 0.0088 0.0052 944 LEU 63 CB 0.0019 0.0082 0.0047 945 LEU 63 HB1 0.0019 0.0080 0.0046 946 LEU 63 HB2 0.0016 0.0082 0.0047 947 LEU 63 CG 0.0023 0.0081 0.0046 948 LEU 63 HG 0.0027 0.0082 0.0046 949 LEU 63 CD1 0.0023 0.0082 0.0047 950 LEU 63 HD11 0.0020 0.0081 0.0047 951 LEU 63 HD12 0.0026 0.0081 0.0046 952 LEU 63 HD13 0.0024 0.0085 0.0050 953 LEU 63 CD2 0.0023 0.0076 0.0042 954 LEU 63 HD21 0.0026 0.0075 0.0041 955 LEU 63 HD22 0.0019 0.0075 0.0042 956 LEU 63 HD23 0.0024 0.0075 0.0041 957 LEU 63 C 0.0024 0.0087 0.0051 958 LEU 63 O 0.0023 0.0086 0.0050 959 SER 64 N 0.0087 0.0050 0.0004 960 SER 64 HN 0.0079 0.0058 0.0006 961 SER 64 CA 0.0081 0.0043 -0.0017 962 SER 64 HA 0.0093 0.0031 -0.0019 963 SER 64 CB 0.0075 0.0038 -0.0036 964 SER 64 HB1 0.0064 0.0049 -0.0033 965 SER 64 HB2 0.0087 0.0027 -0.0034 966 SER 64 OG 0.0067 0.0032 -0.0057 967 SER 64 HG1 0.0054 0.0041 -0.0061 968 SER 64 C 0.0065 0.0055 -0.0020 969 SER 64 O 0.0053 0.0071 -0.0010 970 HIS 65 N 0.0131 -0.0026 0.0056 971 HIS 65 HN 0.0118 -0.0145 0.0048 972 HIS 65 CA 0.0027 0.0074 -0.0049 973 HIS 65 HA 0.0053 0.0203 -0.0028 974 HIS 65 CB -0.0063 0.0041 -0.0135 975 HIS 65 HB1 -0.0094 -0.0089 -0.0160 976 HIS 65 HB2 -0.0019 0.0061 -0.0092 977 HIS 65 CD2 -0.0282 0.0111 -0.0350 978 HIS 65 HD2 -0.0322 -0.0008 -0.0385 979 HIS 65 CG -0.0168 0.0149 -0.0240 980 HIS 65 NE2 -0.0341 0.0256 -0.0413 981 HIS 65 HE2 -0.0426 0.0271 -0.0496 982 HIS 65 ND1 -0.0154 0.0318 -0.0233 983 HIS 65 HD1 -0.0080 0.0379 -0.0163 984 HIS 65 CE1 -0.0260 0.0377 -0.0338 985 HIS 65 HE1 -0.0283 0.0507 -0.0364 986 HIS 65 C -0.0032 0.0042 -0.0104 987 HIS 65 O -0.0072 -0.0094 -0.0139 988 HIS 66 N 0.0079 0.0096 -0.0039 989 HIS 66 HN 0.0088 0.0084 -0.0066 990 HIS 66 CA 0.0091 0.0033 -0.0006 991 HIS 66 HA 0.0108 -0.0013 -0.0021 992 HIS 66 CB 0.0074 0.0031 0.0080 993 HIS 66 HB1 0.0085 -0.0020 0.0102 994 HIS 66 HB2 0.0056 0.0077 0.0098 995 HIS 66 CD2 0.0044 0.0061 0.0179 996 HIS 66 HD2 0.0028 0.0089 0.0219 997 HIS 66 CG 0.0067 0.0032 0.0115 998 HIS 66 NE2 0.0048 0.0045 0.0186 999 HIS 66 HE2 0.0036 0.0054 0.0230 1000 HIS 66 ND1 0.0083 -0.0001 0.0082 1001 HIS 66 HD1 0.0101 -0.0027 0.0035 1002 HIS 66 CE1 0.0071 0.0008 0.0127 1003 HIS 66 HE1 0.0080 -0.0012 0.0117 1004 HIS 66 C 0.0103 0.0020 -0.0043 1005 HIS 66 O 0.0100 0.0062 -0.0092 1006 LEU 67 N 0.0098 -0.0067 -0.0095 1007 LEU 67 HN 0.0087 -0.0063 -0.0098 1008 LEU 67 CA 0.0090 -0.0059 -0.0114 1009 LEU 67 HA 0.0088 -0.0063 -0.0100 1010 LEU 67 CB 0.0057 -0.0048 -0.0126 1011 LEU 67 HB1 0.0058 -0.0044 -0.0141 1012 LEU 67 HB2 0.0042 -0.0049 -0.0106 1013 LEU 67 CG 0.0044 -0.0040 -0.0143 1014 LEU 67 HG 0.0056 -0.0036 -0.0167 1015 LEU 67 CD1 0.0049 -0.0045 -0.0128 1016 LEU 67 HD11 0.0073 -0.0051 -0.0129 1017 LEU 67 HD12 0.0040 -0.0050 -0.0103 1018 LEU 67 HD13 0.0036 -0.0039 -0.0139 1019 LEU 67 CD2 0.0010 -0.0030 -0.0146 1020 LEU 67 HD21 0.0000 -0.0024 -0.0160 1021 LEU 67 HD22 -0.0003 -0.0033 -0.0124 1022 LEU 67 HD23 0.0005 -0.0026 -0.0158 1023 LEU 67 C 0.0115 -0.0059 -0.0139 1024 LEU 67 O 0.0120 -0.0054 -0.0161 1025 HIS 68 N 0.0129 0.0021 -0.0336 1026 HIS 68 HN 0.0110 0.0001 -0.0329 1027 HIS 68 CA 0.0075 -0.0014 -0.0273 1028 HIS 68 HA 0.0077 -0.0038 -0.0328 1029 HIS 68 CB -0.0008 -0.0093 -0.0233 1030 HIS 68 HB1 -0.0013 -0.0072 -0.0177 1031 HIS 68 HB2 -0.0022 -0.0145 -0.0303 1032 HIS 68 CD2 -0.0128 -0.0165 -0.0085 1033 HIS 68 HD2 -0.0146 -0.0160 -0.0028 1034 HIS 68 CG -0.0067 -0.0138 -0.0179 1035 HIS 68 NE2 -0.0163 -0.0202 -0.0075 1036 HIS 68 HE2 -0.0204 -0.0219 -0.0009 1037 HIS 68 ND1 -0.0063 -0.0156 -0.0225 1038 HIS 68 HD1 -0.0025 -0.0143 -0.0293 1039 HIS 68 CE1 -0.0122 -0.0194 -0.0160 1040 HIS 68 HE1 -0.0137 -0.0217 -0.0170 1041 HIS 68 C 0.0097 0.0057 -0.0181 1042 HIS 68 O 0.0127 0.0119 -0.0130 1043 GLY 69 N 0.0285 0.0088 -0.0307 1044 GLY 69 HN 0.0244 -0.0025 -0.0384 1045 GLY 69 CA 0.0328 0.0315 -0.0117 1046 GLY 69 HA1 0.0349 0.0334 -0.0118 1047 GLY 69 HA2 0.0481 0.0436 -0.0138 1048 GLY 69 C 0.0131 0.0359 0.0111 1049 GLY 69 O 0.0168 0.0538 0.0258 1050 ASP 70 N -0.0031 0.0094 0.0270 1051 ASP 70 HN -0.0179 0.0061 0.0159 1052 ASP 70 CA -0.0147 0.0096 0.0403 1053 ASP 70 HA -0.0054 0.0135 0.0622 1054 ASP 70 CB -0.0487 0.0058 0.0438 1055 ASP 70 HB1 -0.0572 0.0065 0.0576 1056 ASP 70 HB2 -0.0596 0.0017 0.0222 1057 ASP 70 CG -0.0570 0.0067 0.0594 1058 ASP 70 OD1 -0.0494 0.0109 0.0856 1059 ASP 70 OD2 -0.0697 0.0032 0.0442 1060 ASP 70 C -0.0060 0.0085 0.0228 1061 ASP 70 O -0.0010 0.0058 -0.0039 1062 HIS 71 N -0.0067 0.0107 0.0133 1063 HIS 71 HN -0.0074 0.0133 0.0151 1064 HIS 71 CA -0.0083 0.0080 0.0081 1065 HIS 71 HA -0.0076 0.0071 0.0083 1066 HIS 71 CB -0.0128 0.0114 0.0048 1067 HIS 71 HB1 -0.0140 0.0095 0.0010 1068 HIS 71 HB2 -0.0138 0.0126 0.0045 1069 HIS 71 CD2 -0.0167 0.0209 0.0087 1070 HIS 71 HD2 -0.0177 0.0225 0.0089 1071 HIS 71 CG -0.0145 0.0160 0.0069 1072 HIS 71 NE2 -0.0175 0.0235 0.0102 1073 HIS 71 HE2 -0.0190 0.0272 0.0118 1074 HIS 71 ND1 -0.0139 0.0155 0.0074 1075 HIS 71 HD1 -0.0124 0.0124 0.0064 1076 HIS 71 CE1 -0.0157 0.0202 0.0094 1077 HIS 71 HE1 -0.0159 0.0212 0.0103 1078 HIS 71 C -0.0066 0.0030 0.0056 1079 HIS 71 O -0.0086 0.0024 0.0018 1080 SER 72 N -0.0084 0.0048 0.0051 1081 SER 72 HN -0.0067 0.0067 0.0063 1082 SER 72 CA -0.0067 0.0020 0.0031 1083 SER 72 HA -0.0089 0.0003 0.0020 1084 SER 72 CB -0.0040 0.0006 0.0019 1085 SER 72 HB1 -0.0030 -0.0016 0.0003 1086 SER 72 HB2 -0.0015 0.0022 0.0028 1087 SER 72 OG -0.0058 0.0000 0.0016 1088 SER 72 HG1 -0.0059 0.0020 0.0030 1089 SER 72 C -0.0044 0.0026 0.0033 1090 SER 72 O -0.0025 0.0005 0.0017 1091 LEU 73 N -0.0130 -0.0078 0.0075 1092 LEU 73 HN -0.0141 -0.0095 0.0097 1093 LEU 73 CA -0.0090 -0.0062 0.0082 1094 LEU 73 HA -0.0081 -0.0045 0.0056 1095 LEU 73 CB -0.0082 -0.0072 0.0109 1096 LEU 73 HB1 -0.0052 -0.0057 0.0108 1097 LEU 73 HB2 -0.0083 -0.0087 0.0138 1098 LEU 73 CG -0.0109 -0.0080 0.0099 1099 LEU 73 HG -0.0138 -0.0095 0.0100 1100 LEU 73 CD1 -0.0098 -0.0090 0.0129 1101 LEU 73 HD11 -0.0118 -0.0097 0.0123 1102 LEU 73 HD12 -0.0099 -0.0105 0.0158 1103 LEU 73 HD13 -0.0069 -0.0076 0.0129 1104 LEU 73 CD2 -0.0108 -0.0060 0.0060 1105 LEU 73 HD21 -0.0117 -0.0053 0.0037 1106 LEU 73 HD22 -0.0128 -0.0066 0.0054 1107 LEU 73 HD23 -0.0079 -0.0045 0.0058 1108 LEU 73 C -0.0065 -0.0060 0.0100 1109 LEU 73 O -0.0074 -0.0077 0.0127 1110 PHE 74 N -0.0053 -0.0028 0.0074 1111 PHE 74 HN -0.0044 -0.0034 0.0073 1112 PHE 74 CA -0.0047 -0.0029 0.0051 1113 PHE 74 HA -0.0058 -0.0022 0.0054 1114 PHE 74 CB -0.0051 -0.0023 0.0021 1115 PHE 74 HB1 -0.0045 -0.0026 0.0004 1116 PHE 74 HB2 -0.0041 -0.0030 0.0019 1117 PHE 74 CG -0.0076 -0.0004 0.0018 1118 PHE 74 CD1 -0.0087 0.0002 0.0026 1119 PHE 74 HD1 -0.0076 -0.0007 0.0036 1120 PHE 74 CE1 -0.0110 0.0019 0.0021 1121 PHE 74 HE1 -0.0118 0.0024 0.0028 1122 PHE 74 CZ -0.0124 0.0031 0.0009 1123 PHE 74 HZ -0.0142 0.0044 0.0005 1124 PHE 74 CD2 -0.0090 0.0007 0.0005 1125 PHE 74 HD2 -0.0082 0.0002 -0.0002 1126 PHE 74 CE2 -0.0113 0.0024 0.0000 1127 PHE 74 HE2 -0.0124 0.0033 -0.0010 1128 PHE 74 C -0.0022 -0.0047 0.0050 1129 PHE 74 O -0.0007 -0.0060 0.0062 1130 HIS 75 N -0.0041 -0.0048 0.0120 1131 HIS 75 HN -0.0091 -0.0045 0.0110 1132 HIS 75 CA 0.0036 -0.0053 0.0135 1133 HIS 75 HA 0.0089 -0.0057 0.0134 1134 HIS 75 CB 0.0033 -0.0053 0.0221 1135 HIS 75 HB1 -0.0021 -0.0050 0.0223 1136 HIS 75 HB2 0.0023 -0.0052 0.0269 1137 HIS 75 CD2 0.0184 -0.0063 0.0212 1138 HIS 75 HD2 0.0210 -0.0065 0.0154 1139 HIS 75 CG 0.0109 -0.0058 0.0248 1140 HIS 75 NE2 0.0226 -0.0066 0.0267 1141 HIS 75 HE2 0.0282 -0.0069 0.0257 1142 HIS 75 ND1 0.0104 -0.0058 0.0325 1143 HIS 75 HD1 0.0057 -0.0055 0.0366 1144 HIS 75 CE1 0.0176 -0.0063 0.0334 1145 HIS 75 HE1 0.0194 -0.0064 0.0387 1146 HIS 75 C 0.0051 -0.0054 0.0066 1147 HIS 75 O -0.0003 -0.0051 0.0047 1148 LEU 76 N 0.0048 -0.0088 0.0029 1149 LEU 76 HN 0.0067 -0.0101 0.0048 1150 LEU 76 CA 0.0055 -0.0100 -0.0015 1151 LEU 76 HA 0.0033 -0.0084 -0.0035 1152 LEU 76 CB 0.0079 -0.0120 -0.0026 1153 LEU 76 HB1 0.0082 -0.0128 -0.0061 1154 LEU 76 HB2 0.0103 -0.0138 -0.0009 1155 LEU 76 CG 0.0068 -0.0110 -0.0015 1156 LEU 76 HG 0.0063 -0.0102 0.0019 1157 LEU 76 CD1 0.0095 -0.0133 -0.0022 1158 LEU 76 HD11 0.0101 -0.0142 -0.0055 1159 LEU 76 HD12 0.0086 -0.0125 -0.0015 1160 LEU 76 HD13 0.0117 -0.0149 -0.0001 1161 LEU 76 CD2 0.0036 -0.0087 -0.0040 1162 LEU 76 HD21 0.0015 -0.0069 -0.0035 1163 LEU 76 HD22 0.0028 -0.0079 -0.0031 1164 LEU 76 HD23 0.0039 -0.0094 -0.0074 1165 LEU 76 C 0.0073 -0.0115 -0.0022 1166 LEU 76 O 0.0099 -0.0134 -0.0004 1167 GLU 77 N 0.0004 -0.0150 -0.0038 1168 GLU 77 HN -0.0015 -0.0142 -0.0050 1169 GLU 77 CA -0.0009 -0.0153 -0.0052 1170 GLU 77 HA 0.0011 -0.0155 -0.0036 1171 GLU 77 CB -0.0044 -0.0117 -0.0058 1172 GLU 77 HB1 -0.0053 -0.0122 -0.0070 1173 GLU 77 HB2 -0.0066 -0.0113 -0.0075 1174 GLU 77 CG -0.0037 -0.0079 -0.0023 1175 GLU 77 HG1 -0.0038 -0.0067 -0.0016 1176 GLU 77 HG2 -0.0009 -0.0086 -0.0003 1177 GLU 77 CD -0.0063 -0.0046 -0.0024 1178 GLU 77 OE1 -0.0096 -0.0028 -0.0040 1179 GLU 77 OE2 -0.0051 -0.0034 -0.0003 1180 GLU 77 C -0.0016 -0.0191 -0.0086 1181 GLU 77 O -0.0039 -0.0196 -0.0110 1182 HIS 78 N -0.0114 -0.0252 -0.0164 1183 HIS 78 HN -0.0121 -0.0274 -0.0159 1184 HIS 78 CA -0.0117 -0.0266 -0.0166 1185 HIS 78 HA -0.0110 -0.0239 -0.0163 1186 HIS 78 CB -0.0134 -0.0297 -0.0131 1187 HIS 78 HB1 -0.0137 -0.0315 -0.0139 1188 HIS 78 HB2 -0.0141 -0.0321 -0.0129 1189 HIS 78 CD2 -0.0142 -0.0270 -0.0051 1190 HIS 78 HD2 -0.0146 -0.0280 -0.0047 1191 HIS 78 CG -0.0136 -0.0274 -0.0087 1192 HIS 78 NE2 -0.0143 -0.0249 -0.0017 1193 HIS 78 HE2 -0.0147 -0.0241 0.0013 1194 HIS 78 ND1 -0.0134 -0.0257 -0.0075 1195 HIS 78 HD1 -0.0129 -0.0256 -0.0093 1196 HIS 78 CE1 -0.0138 -0.0242 -0.0032 1197 HIS 78 HE1 -0.0137 -0.0225 -0.0014 1198 HIS 78 C -0.0115 -0.0288 -0.0210 1199 HIS 78 O -0.0120 -0.0316 -0.0225 1200 HIS 79 N 0.0063 -0.0307 -0.0128 1201 HIS 79 HN 0.0005 -0.0447 -0.0245 1202 HIS 79 CA -0.0005 -0.0281 -0.0087 1203 HIS 79 HA 0.0138 -0.0160 -0.0009 1204 HIS 79 CB -0.0302 -0.0237 0.0024 1205 HIS 79 HB1 -0.0357 -0.0245 0.0030 1206 HIS 79 HB2 -0.0446 -0.0353 -0.0050 1207 HIS 79 CD2 -0.0525 0.0021 0.0318 1208 HIS 79 HD2 -0.0654 -0.0076 0.0258 1209 HIS 79 CG -0.0351 -0.0031 0.0228 1210 HIS 79 NE2 -0.0521 0.0229 0.0511 1211 HIS 79 HE2 -0.0626 0.0316 0.0617 1212 HIS 79 ND1 -0.0240 0.0139 0.0360 1213 HIS 79 HD1 -0.0110 0.0145 0.0335 1214 HIS 79 CE1 -0.0346 0.0292 0.0528 1215 HIS 79 HE1 -0.0298 0.0451 0.0665 1216 HIS 79 C 0.0002 -0.0477 -0.0272 1217 HIS 79 O -0.0152 -0.0635 -0.0383 1218 GLY 80 N 0.0007 0.0247 0.0014 1219 GLY 80 HN -0.0011 0.0297 -0.0017 1220 GLY 80 CA 0.0015 0.0404 0.0058 1221 GLY 80 HA1 0.0081 0.0380 0.0198 1222 GLY 80 HA2 -0.0005 0.0553 0.0042 1223 GLY 80 C -0.0047 0.0395 -0.0077 1224 GLY 80 O -0.0126 0.0396 -0.0248 1225 GLY 81 N -0.0097 0.0103 -0.0055 1226 GLY 81 HN -0.0060 0.0109 0.0005 1227 GLY 81 CA -0.0099 0.0103 -0.0059 1228 GLY 81 HA1 -0.0081 0.0138 0.0011 1229 GLY 81 HA2 -0.0159 0.0131 -0.0107 1230 GLY 81 C -0.0044 0.0015 -0.0091 1231 GLY 81 O -0.0047 0.0004 -0.0111 1232 LYS 82 N -0.0046 -0.0011 -0.0044 1233 LYS 82 HN -0.0003 -0.0036 -0.0031 1234 LYS 82 CA -0.0057 -0.0069 -0.0047 1235 LYS 82 HA -0.0075 -0.0022 -0.0052 1236 LYS 82 CB 0.0034 -0.0121 -0.0019 1237 LYS 82 HB1 0.0024 -0.0168 -0.0022 1238 LYS 82 HB2 0.0052 -0.0168 -0.0013 1239 LYS 82 CG 0.0114 -0.0052 0.0003 1240 LYS 82 HG1 0.0120 -0.0001 0.0005 1241 LYS 82 HG2 0.0097 -0.0009 -0.0002 1242 LYS 82 CD 0.0207 -0.0103 0.0031 1243 LYS 82 HD1 0.0205 -0.0149 0.0031 1244 LYS 82 HD2 0.0216 -0.0151 0.0035 1245 LYS 82 CE 0.0289 -0.0034 0.0055 1246 LYS 82 HE1 0.0354 -0.0075 0.0074 1247 LYS 82 HE2 0.0292 0.0011 0.0055 1248 LYS 82 NZ 0.0283 0.0032 0.0052 1249 LYS 82 HZ1 0.0277 -0.0006 0.0051 1250 LYS 82 HZ2 0.0226 0.0078 0.0035 1251 LYS 82 HZ3 0.0341 0.0075 0.0069 1252 LYS 82 C -0.0134 -0.0142 -0.0068 1253 LYS 82 O -0.0150 -0.0184 -0.0073 1254 VAL 83 N -0.0018 -0.0117 -0.0089 1255 VAL 83 HN -0.0012 -0.0100 -0.0086 1256 VAL 83 CA -0.0027 -0.0123 -0.0082 1257 VAL 83 HA -0.0029 -0.0141 -0.0090 1258 VAL 83 CB -0.0044 -0.0122 -0.0060 1259 VAL 83 HB -0.0052 -0.0134 -0.0057 1260 VAL 83 CG1 -0.0043 -0.0097 -0.0046 1261 VAL 83 HG11 -0.0056 -0.0098 -0.0030 1262 VAL 83 HG12 -0.0036 -0.0090 -0.0050 1263 VAL 83 HG13 -0.0036 -0.0085 -0.0047 1264 VAL 83 CG2 -0.0054 -0.0132 -0.0054 1265 VAL 83 HG21 -0.0067 -0.0134 -0.0038 1266 VAL 83 HG22 -0.0047 -0.0121 -0.0055 1267 VAL 83 HG23 -0.0054 -0.0150 -0.0064 1268 VAL 83 C -0.0015 -0.0108 -0.0087 1269 VAL 83 O -0.0006 -0.0087 -0.0086 1270 SER 84 N -0.0014 -0.0066 -0.0056 1271 SER 84 HN -0.0013 -0.0069 -0.0055 1272 SER 84 CA -0.0014 -0.0052 -0.0057 1273 SER 84 HA -0.0015 -0.0051 -0.0058 1274 SER 84 CB -0.0021 -0.0045 -0.0066 1275 SER 84 HB1 -0.0021 -0.0046 -0.0065 1276 SER 84 HB2 -0.0027 -0.0051 -0.0073 1277 SER 84 OG -0.0022 -0.0032 -0.0068 1278 SER 84 HG1 -0.0027 -0.0028 -0.0074 1279 SER 84 C -0.0006 -0.0046 -0.0046 1280 SER 84 O -0.0002 -0.0050 -0.0041 1281 ILE 85 N -0.0028 -0.0011 -0.0066 1282 ILE 85 HN -0.0035 -0.0002 -0.0077 1283 ILE 85 CA -0.0033 -0.0006 -0.0045 1284 ILE 85 HA -0.0025 -0.0017 -0.0034 1285 ILE 85 CB -0.0041 0.0005 -0.0049 1286 ILE 85 HB -0.0050 0.0017 -0.0057 1287 ILE 85 CG2 -0.0045 0.0009 -0.0027 1288 ILE 85 HG21 -0.0050 0.0016 -0.0029 1289 ILE 85 HG22 -0.0051 0.0017 -0.0016 1290 ILE 85 HG23 -0.0035 -0.0004 -0.0017 1291 ILE 85 CG1 -0.0033 -0.0005 -0.0064 1292 ILE 85 HG11 -0.0039 0.0004 -0.0066 1293 ILE 85 HG12 -0.0032 -0.0006 -0.0081 1294 ILE 85 CD -0.0019 -0.0023 -0.0056 1295 ILE 85 HD1 -0.0014 -0.0029 -0.0069 1296 ILE 85 HD2 -0.0021 -0.0022 -0.0042 1297 ILE 85 HD3 -0.0013 -0.0031 -0.0052 1298 ILE 85 C -0.0042 0.0006 -0.0035 1299 ILE 85 O -0.0052 0.0019 -0.0044 1300 LYS 86 N -0.0061 -0.0011 -0.0017 1301 LYS 86 HN -0.0033 -0.0020 -0.0008 1302 LYS 86 CA -0.0085 0.0013 0.0013 1303 LYS 86 HA -0.0115 0.0021 0.0001 1304 LYS 86 CB -0.0083 0.0020 0.0032 1305 LYS 86 HB1 -0.0090 0.0013 0.0007 1306 LYS 86 HB2 -0.0106 0.0038 0.0050 1307 LYS 86 CG -0.0045 0.0013 0.0056 1308 LYS 86 HG1 -0.0039 0.0021 0.0083 1309 LYS 86 HG2 -0.0021 -0.0005 0.0039 1310 LYS 86 CD -0.0046 0.0018 0.0068 1311 LYS 86 HD1 -0.0050 0.0008 0.0041 1312 LYS 86 HD2 -0.0072 0.0036 0.0082 1313 LYS 86 CE -0.0011 0.0013 0.0095 1314 LYS 86 HE1 -0.0008 0.0024 0.0124 1315 LYS 86 HE2 0.0015 -0.0004 0.0082 1316 LYS 86 NZ -0.0012 0.0016 0.0100 1317 LYS 86 HZ1 -0.0040 0.0026 0.0093 1318 LYS 86 HZ2 0.0004 0.0000 0.0080 1319 LYS 86 HZ3 0.0001 0.0021 0.0128 1320 LYS 86 C -0.0075 0.0021 0.0044 1321 LYS 86 O -0.0044 0.0009 0.0048 1322 GLY 87 N -0.0101 -0.0001 0.0039 1323 GLY 87 HN -0.0115 0.0010 0.0030 1324 GLY 87 CA -0.0096 0.0009 0.0065 1325 GLY 87 HA1 -0.0105 0.0021 0.0064 1326 GLY 87 HA2 -0.0081 -0.0004 0.0074 1327 GLY 87 C -0.0098 0.0023 0.0081 1328 GLY 87 O -0.0100 0.0021 0.0074 1329 HIS 88 N -0.0082 -0.0030 0.0120 1330 HIS 88 HN -0.0005 -0.0086 0.0114 1331 HIS 88 CA -0.0074 0.0096 0.0083 1332 HIS 88 HA -0.0118 0.0156 0.0078 1333 HIS 88 CB 0.0063 0.0132 0.0036 1334 HIS 88 HB1 0.0110 0.0080 0.0037 1335 HIS 88 HB2 0.0112 0.0106 0.0029 1336 HIS 88 CD2 0.0142 0.0332 -0.0040 1337 HIS 88 HD2 0.0209 0.0297 -0.0049 1338 HIS 88 CG 0.0073 0.0269 -0.0004 1339 HIS 88 NE2 0.0109 0.0456 -0.0065 1340 HIS 88 HE2 0.0140 0.0528 -0.0093 1341 HIS 88 ND1 -0.0002 0.0352 -0.0006 1342 HIS 88 HD1 -0.0061 0.0331 0.0015 1343 HIS 88 CE1 0.0022 0.0463 -0.0043 1344 HIS 88 HE1 -0.0024 0.0550 -0.0055 1345 HIS 88 C -0.0149 0.0120 0.0096 1346 HIS 88 O -0.0169 0.0037 0.0125 1347 HIS 89 N 0.0011 0.0010 0.0018 1348 HIS 89 HN 0.0061 0.0085 0.0000 1349 HIS 89 CA -0.0086 0.0039 0.0077 1350 HIS 89 HA -0.0076 0.0137 0.0085 1351 HIS 89 CB -0.0100 -0.0031 0.0076 1352 HIS 89 HB1 -0.0171 0.0003 0.0120 1353 HIS 89 HB2 -0.0116 -0.0133 0.0071 1354 HIS 89 CD2 0.0067 -0.0094 -0.0028 1355 HIS 89 HD2 0.0066 -0.0194 -0.0041 1356 HIS 89 CG -0.0000 -0.0011 0.0022 1357 HIS 89 NE2 0.0141 -0.0025 -0.0060 1358 HIS 89 HE2 0.0199 -0.0058 -0.0097 1359 HIS 89 ND1 0.0030 0.0108 0.0021 1360 HIS 89 HD1 -0.0005 0.0188 0.0052 1361 HIS 89 CE1 0.0115 0.0096 -0.0028 1362 HIS 89 HE1 0.0157 0.0172 -0.0042 1363 HIS 89 C -0.0190 0.0024 0.0133 1364 HIS 89 O -0.0280 0.0034 0.0186 1365 HIS 90 N -0.0111 0.0041 0.0004 1366 HIS 90 HN 0.0018 0.0040 -0.0126 1367 HIS 90 CA -0.0169 0.0065 0.0082 1368 HIS 90 HA -0.0039 0.0109 -0.0012 1369 HIS 90 CB -0.0222 0.0253 0.0290 1370 HIS 90 HB1 -0.0287 0.0247 0.0349 1371 HIS 90 HB2 -0.0334 0.0242 0.0392 1372 HIS 90 CD2 0.0074 0.0553 0.0244 1373 HIS 90 HD2 0.0060 0.0495 0.0210 1374 HIS 90 CG -0.0042 0.0462 0.0284 1375 HIS 90 NE2 0.0227 0.0748 0.0253 1376 HIS 90 HE2 0.0335 0.0847 0.0228 1377 HIS 90 ND1 0.0037 0.0607 0.0325 1378 HIS 90 HD1 -0.0025 0.0600 0.0381 1379 HIS 90 CE1 0.0199 0.0775 0.0304 1380 HIS 90 HE1 0.0292 0.0916 0.0328 1381 HIS 90 C -0.0315 -0.0140 0.0056 1382 HIS 90 O -0.0398 -0.0135 0.0143 1383 HIS 91 N -0.0105 -0.0139 0.0089 1384 HIS 91 HN -0.0174 -0.0167 0.0081 1385 HIS 91 CA -0.0100 -0.0092 0.0055 1386 HIS 91 HA -0.0035 -0.0103 0.0090 1387 HIS 91 CB -0.0197 -0.0127 0.0042 1388 HIS 91 HB1 -0.0190 -0.0093 0.0020 1389 HIS 91 HB2 -0.0266 -0.0116 0.0007 1390 HIS 91 CD2 -0.0291 -0.0294 0.0129 1391 HIS 91 HD2 -0.0366 -0.0294 0.0099 1392 HIS 91 CG -0.0211 -0.0224 0.0109 1393 HIS 91 NE2 -0.0256 -0.0368 0.0198 1394 HIS 91 HE2 -0.0293 -0.0432 0.0230 1395 HIS 91 ND1 -0.0129 -0.0254 0.0163 1396 HIS 91 HD1 -0.0061 -0.0216 0.0163 1397 HIS 91 CE1 -0.0159 -0.0341 0.0216 1398 HIS 91 HE1 -0.0111 -0.0386 0.0269 1399 HIS 91 C -0.0087 0.0008 -0.0013 1400 HIS 91 O -0.0121 0.0041 -0.0052 1401 TYR 92 N -0.0021 0.0074 -0.0023 1402 TYR 92 HN -0.0019 0.0077 -0.0027 1403 TYR 92 CA -0.0024 0.0071 -0.0019 1404 TYR 92 HA -0.0027 0.0068 -0.0016 1405 TYR 92 CB -0.0026 0.0069 -0.0024 1406 TYR 92 HB1 -0.0027 0.0068 -0.0020 1407 TYR 92 HB2 -0.0023 0.0072 -0.0027 1408 TYR 92 CG -0.0030 0.0065 -0.0028 1409 TYR 92 CD1 -0.0030 0.0066 -0.0034 1410 TYR 92 HD1 -0.0026 0.0070 -0.0036 1411 TYR 92 CE1 -0.0034 0.0062 -0.0038 1412 TYR 92 HE1 -0.0033 0.0063 -0.0043 1413 TYR 92 CZ -0.0039 0.0057 -0.0036 1414 TYR 92 OH -0.0043 0.0053 -0.0040 1415 TYR 92 HH -0.0046 0.0050 -0.0037 1416 TYR 92 CD2 -0.0035 0.0060 -0.0026 1417 TYR 92 HD2 -0.0036 0.0060 -0.0021 1418 TYR 92 CE2 -0.0039 0.0056 -0.0030 1419 TYR 92 HE2 -0.0043 0.0053 -0.0028 1420 TYR 92 C -0.0020 0.0074 -0.0013 1421 TYR 92 O -0.0016 0.0079 -0.0014 1422 ILE 93 N -0.0049 0.0057 -0.0039 1423 ILE 93 HN -0.0047 0.0056 -0.0039 1424 ILE 93 CA -0.0055 0.0066 -0.0043 1425 ILE 93 HA -0.0061 0.0064 -0.0042 1426 ILE 93 CB -0.0062 0.0070 -0.0045 1427 ILE 93 HB -0.0056 0.0072 -0.0046 1428 ILE 93 CG2 -0.0069 0.0061 -0.0040 1429 ILE 93 HG21 -0.0074 0.0064 -0.0041 1430 ILE 93 HG22 -0.0075 0.0058 -0.0038 1431 ILE 93 HG23 -0.0064 0.0055 -0.0037 1432 ILE 93 CG1 -0.0070 0.0079 -0.0049 1433 ILE 93 HG11 -0.0077 0.0076 -0.0047 1434 ILE 93 HG12 -0.0065 0.0085 -0.0052 1435 ILE 93 CD -0.0075 0.0084 -0.0051 1436 ILE 93 HD1 -0.0068 0.0087 -0.0053 1437 ILE 93 HD2 -0.0080 0.0091 -0.0054 1438 ILE 93 HD3 -0.0080 0.0079 -0.0048 1439 ILE 93 C -0.0048 0.0074 -0.0047 1440 ILE 93 O -0.0040 0.0077 -0.0049 1441 SER 94 N 0.0020 0.0093 -0.0031 1442 SER 94 HN 0.0014 0.0086 -0.0035 1443 SER 94 CA 0.0037 0.0101 -0.0023 1444 SER 94 HA 0.0043 0.0108 -0.0019 1445 SER 94 CB 0.0051 0.0085 -0.0021 1446 SER 94 HB1 0.0048 0.0079 -0.0023 1447 SER 94 HB2 0.0051 0.0073 -0.0023 1448 SER 94 OG 0.0070 0.0090 -0.0012 1449 SER 94 HG1 0.0072 0.0098 -0.0010 1450 SER 94 C 0.0036 0.0116 -0.0020 1451 SER 94 O 0.0028 0.0113 -0.0024 1452 ALA 95 N 0.0014 0.0011 -0.0080 1453 ALA 95 HN 0.0014 0.0011 -0.0080 1454 ALA 95 CA 0.0013 0.0006 -0.0083 1455 ALA 95 HA 0.0015 0.0006 -0.0083 1456 ALA 95 CB 0.0017 0.0001 -0.0086 1457 ALA 95 HB1 0.0016 0.0001 -0.0087 1458 ALA 95 HB2 0.0017 -0.0003 -0.0088 1459 ALA 95 HB3 0.0022 0.0002 -0.0084 1460 ALA 95 C 0.0007 0.0005 -0.0085 1461 ALA 95 O 0.0004 0.0006 -0.0086 1462 ASP 96 N -0.0006 -0.0045 -0.0087 1463 ASP 96 HN 0.0004 -0.0042 -0.0082 1464 ASP 96 CA -0.0022 -0.0048 -0.0095 1465 ASP 96 HA -0.0033 -0.0041 -0.0098 1466 ASP 96 CB -0.0022 -0.0039 -0.0092 1467 ASP 96 HB1 -0.0034 -0.0041 -0.0098 1468 ASP 96 HB2 -0.0010 -0.0045 -0.0089 1469 ASP 96 CG -0.0021 -0.0018 -0.0087 1470 ASP 96 OD1 -0.0018 -0.0009 -0.0084 1471 ASP 96 OD2 -0.0023 -0.0009 -0.0086 1472 ASP 96 C -0.0023 -0.0069 -0.0100 1473 ASP 96 O -0.0011 -0.0080 -0.0098 1474 HIS 97 N 0.0008 -0.0190 -0.0087 1475 HIS 97 HN 0.0033 -0.0200 -0.0096 1476 HIS 97 CA 0.0010 -0.0153 -0.0073 1477 HIS 97 HA -0.0004 -0.0156 -0.0071 1478 HIS 97 CB 0.0053 -0.0135 -0.0077 1479 HIS 97 HB1 0.0054 -0.0107 -0.0066 1480 HIS 97 HB2 0.0068 -0.0131 -0.0078 1481 HIS 97 CD2 0.0081 -0.0163 -0.0094 1482 HIS 97 HD2 0.0066 -0.0149 -0.0085 1483 HIS 97 CG 0.0078 -0.0160 -0.0092 1484 HIS 97 NE2 0.0109 -0.0190 -0.0110 1485 HIS 97 HE2 0.0113 -0.0203 -0.0116 1486 HIS 97 ND1 0.0103 -0.0184 -0.0106 1487 HIS 97 HD1 0.0107 -0.0186 -0.0108 1488 HIS 97 CE1 0.0121 -0.0201 -0.0117 1489 HIS 97 HE1 0.0142 -0.0223 -0.0130 1490 HIS 97 C -0.0013 -0.0123 -0.0057 1491 HIS 97 O -0.0025 -0.0096 -0.0044 1492 HIS 98 N -0.0075 -0.0048 -0.0025 1493 HIS 98 HN -0.0057 -0.0069 -0.0064 1494 HIS 98 CA -0.0037 -0.0093 -0.0045 1495 HIS 98 HA -0.0075 -0.0049 -0.0051 1496 HIS 98 CB 0.0017 -0.0157 0.0046 1497 HIS 98 HB1 0.0055 -0.0202 0.0054 1498 HIS 98 HB2 -0.0013 -0.0123 0.0124 1499 HIS 98 CD2 0.0128 -0.0287 0.0025 1500 HIS 98 HD2 0.0172 -0.0339 0.0034 1501 HIS 98 CG 0.0057 -0.0204 0.0028 1502 HIS 98 NE2 0.0134 -0.0294 0.0006 1503 HIS 98 HE2 0.0179 -0.0347 -0.0000 1504 HIS 98 ND1 0.0020 -0.0160 0.0010 1505 HIS 98 HD1 -0.0033 -0.0098 0.0007 1506 HIS 98 CE1 0.0068 -0.0216 -0.0002 1507 HIS 98 HE1 0.0055 -0.0202 -0.0015 1508 HIS 98 C 0.0002 -0.0138 -0.0153 1509 HIS 98 O 0.0018 -0.0157 -0.0193 1510 GLY 99 N -0.0039 -0.0062 -0.0074 1511 GLY 99 HN -0.0038 -0.0069 -0.0074 1512 GLY 99 CA -0.0029 -0.0058 -0.0080 1513 GLY 99 HA1 -0.0031 -0.0057 -0.0079 1514 GLY 99 HA2 -0.0021 -0.0066 -0.0083 1515 GLY 99 C -0.0024 -0.0044 -0.0085 1516 GLY 99 O -0.0027 -0.0038 -0.0084 1517 HIS 100 N -0.0005 0.0074 -0.0047 1518 HIS 100 HN -0.0000 0.0094 -0.0044 1519 HIS 100 CA -0.0019 0.0043 -0.0037 1520 HIS 100 HA -0.0033 0.0037 -0.0020 1521 HIS 100 CB -0.0025 0.0052 -0.0026 1522 HIS 100 HB1 -0.0036 0.0030 -0.0018 1523 HIS 100 HB2 -0.0011 0.0060 -0.0044 1524 HIS 100 CD2 -0.0051 0.0085 0.0025 1525 HIS 100 HD2 -0.0061 0.0069 0.0033 1526 HIS 100 CG -0.0034 0.0081 -0.0000 1527 HIS 100 NE2 -0.0054 0.0114 0.0041 1528 HIS 100 HE2 -0.0066 0.0124 0.0062 1529 HIS 100 ND1 -0.0027 0.0107 -0.0001 1530 HIS 100 HD1 -0.0015 0.0110 -0.0017 1531 HIS 100 CE1 -0.0039 0.0126 0.0025 1532 HIS 100 HE1 -0.0038 0.0148 0.0032 1533 HIS 100 C -0.0013 0.0011 -0.0060 1534 HIS 100 O 0.0004 0.0011 -0.0084 1535 VAL 101 N -0.0039 0.0040 -0.0046 1536 VAL 101 HN -0.0032 0.0035 -0.0045 1537 VAL 101 CA -0.0042 0.0047 -0.0046 1538 VAL 101 HA -0.0051 0.0047 -0.0048 1539 VAL 101 CB -0.0036 0.0043 -0.0045 1540 VAL 101 HB -0.0026 0.0043 -0.0044 1541 VAL 101 CG1 -0.0037 0.0051 -0.0045 1542 VAL 101 HG11 -0.0034 0.0060 -0.0044 1543 VAL 101 HG12 -0.0046 0.0051 -0.0047 1544 VAL 101 HG13 -0.0032 0.0047 -0.0044 1545 VAL 101 CG2 -0.0040 0.0031 -0.0047 1546 VAL 101 HG21 -0.0049 0.0031 -0.0048 1547 VAL 101 HG22 -0.0038 0.0025 -0.0047 1548 VAL 101 HG23 -0.0035 0.0028 -0.0046 1549 VAL 101 C -0.0040 0.0060 -0.0045 1550 VAL 101 O -0.0033 0.0063 -0.0043 1551 SER 102 N -0.0047 0.0089 -0.0045 1552 SER 102 HN -0.0046 0.0093 -0.0041 1553 SER 102 CA -0.0047 0.0085 -0.0045 1554 SER 102 HA -0.0048 0.0083 -0.0050 1555 SER 102 CB -0.0046 0.0079 -0.0040 1556 SER 102 HB1 -0.0046 0.0076 -0.0041 1557 SER 102 HB2 -0.0046 0.0075 -0.0042 1558 SER 102 OG -0.0044 0.0081 -0.0034 1559 SER 102 HG1 -0.0044 0.0082 -0.0032 1560 SER 102 C -0.0047 0.0089 -0.0045 1561 SER 102 O -0.0048 0.0095 -0.0047 1562 THR 103 N -0.0071 0.0165 -0.0032 1563 THR 103 HN -0.0053 0.0165 -0.0033 1564 THR 103 CA -0.0072 0.0130 -0.0039 1565 THR 103 HA -0.0070 0.0138 -0.0037 1566 THR 103 CB -0.0109 0.0104 -0.0040 1567 THR 103 HB -0.0136 0.0123 -0.0034 1568 THR 103 OG1 -0.0112 0.0071 -0.0046 1569 THR 103 HG1 -0.0138 0.0061 -0.0046 1570 THR 103 CG2 -0.0112 0.0089 -0.0043 1571 THR 103 HG21 -0.0140 0.0072 -0.0044 1572 THR 103 HG22 -0.0111 0.0114 -0.0038 1573 THR 103 HG23 -0.0087 0.0069 -0.0049 1574 THR 103 C -0.0035 0.0107 -0.0046 1575 THR 103 O -0.0020 0.0109 -0.0048 1576 LYS 104 N 0.0141 0.0043 -0.0002 1577 LYS 104 HN 0.0113 0.0034 0.0002 1578 LYS 104 CA 0.0171 0.0031 -0.0036 1579 LYS 104 HA 0.0188 0.0031 -0.0046 1580 LYS 104 CB 0.0204 0.0049 -0.0030 1581 LYS 104 HB1 0.0219 0.0071 -0.0009 1582 LYS 104 HB2 0.0228 0.0041 -0.0056 1583 LYS 104 CG 0.0187 0.0051 -0.0018 1584 LYS 104 HG1 0.0178 0.0031 -0.0040 1585 LYS 104 HG2 0.0159 0.0056 0.0005 1586 LYS 104 CD 0.0219 0.0075 -0.0004 1587 LYS 104 HD1 0.0225 0.0096 0.0021 1588 LYS 104 HD2 0.0248 0.0072 -0.0026 1589 LYS 104 CE 0.0205 0.0075 0.0004 1590 LYS 104 HE1 0.0198 0.0053 -0.0022 1591 LYS 104 HE2 0.0177 0.0079 0.0026 1592 LYS 104 NZ 0.0237 0.0096 0.0013 1593 LYS 104 HZ1 0.0232 0.0087 0.0005 1594 LYS 104 HZ2 0.0267 0.0099 0.0001 1595 LYS 104 HZ3 0.0235 0.0116 0.0042 1596 LYS 104 C 0.0150 0.0000 -0.0066 1597 LYS 104 O 0.0113 -0.0010 -0.0059 1598 GLU 105 N 0.0628 -0.0077 0.0159 1599 GLU 105 HN 0.0939 -0.0107 0.0140 1600 GLU 105 CA 0.0396 -0.0161 -0.0159 1601 GLU 105 HA 0.0103 -0.0160 -0.0225 1602 GLU 105 CB 0.0649 -0.0307 -0.0555 1603 GLU 105 HB1 0.0955 -0.0312 -0.0497 1604 GLU 105 HB2 0.0729 -0.0343 -0.0649 1605 GLU 105 CG 0.0404 -0.0401 -0.0907 1606 GLU 105 HG1 0.0095 -0.0395 -0.0961 1607 GLU 105 HG2 0.0344 -0.0375 -0.0842 1608 GLU 105 CD 0.0647 -0.0545 -0.1300 1609 GLU 105 OE1 0.0566 -0.0616 -0.1542 1610 GLU 105 OE2 0.0915 -0.0585 -0.1362 1611 GLU 105 C 0.0288 -0.0105 -0.0009 1612 GLU 105 O 0.0553 -0.0067 0.0173 1613 HIS 106 N 0.0177 -0.0030 -0.0094 1614 HIS 106 HN 0.0207 0.0051 -0.0224 1615 HIS 106 CA 0.0146 0.0115 0.0086 1616 HIS 106 HA 0.0157 0.0278 0.0059 1617 HIS 106 CB 0.0093 0.0049 0.0331 1618 HIS 106 HB1 0.0073 0.0182 0.0451 1619 HIS 106 HB2 0.0078 -0.0115 0.0378 1620 HIS 106 CD2 0.0069 -0.0143 0.0415 1621 HIS 106 HD2 0.0056 -0.0321 0.0448 1622 HIS 106 CG 0.0086 0.0037 0.0363 1623 HIS 106 NE2 0.0073 -0.0065 0.0408 1624 HIS 106 HE2 0.0072 -0.0164 0.0398 1625 HIS 106 ND1 0.0099 0.0232 0.0330 1626 HIS 106 HD1 0.0113 0.0388 0.0292 1627 HIS 106 CE1 0.0092 0.0162 0.0357 1628 HIS 106 HE1 0.0100 0.0270 0.0334 1629 HIS 106 C 0.0150 0.0170 0.0071 1630 HIS 106 O 0.0156 0.0026 0.0018 1631 HIS 107 N 0.0102 0.0069 -0.0021 1632 HIS 107 HN 0.0087 0.0086 -0.0038 1633 HIS 107 CA 0.0084 0.0058 0.0008 1634 HIS 107 HA 0.0103 0.0049 0.0010 1635 HIS 107 CB 0.0048 0.0078 0.0002 1636 HIS 107 HB1 0.0030 0.0090 -0.0005 1637 HIS 107 HB2 0.0054 0.0089 -0.0020 1638 HIS 107 CD2 -0.0005 0.0067 0.0055 1639 HIS 107 HD2 -0.0019 0.0072 0.0057 1640 HIS 107 CG 0.0025 0.0068 0.0032 1641 HIS 107 NE2 -0.0014 0.0056 0.0079 1642 HIS 107 HE2 -0.0033 0.0050 0.0101 1643 HIS 107 ND1 0.0035 0.0059 0.0041 1644 HIS 107 HD1 0.0055 0.0058 0.0028 1645 HIS 107 CE1 0.0011 0.0051 0.0069 1646 HIS 107 HE1 0.0010 0.0042 0.0084 1647 HIS 107 C 0.0076 0.0040 0.0042 1648 HIS 107 O 0.0066 0.0043 0.0044 1649 ASP 108 N 0.0085 0.0074 -0.0018 1650 ASP 108 HN 0.0079 0.0076 -0.0018 1651 ASP 108 CA 0.0095 0.0071 0.0013 1652 ASP 108 HA 0.0089 0.0074 0.0016 1653 ASP 108 CB 0.0131 0.0058 0.0014 1654 ASP 108 HB1 0.0137 0.0056 0.0016 1655 ASP 108 HB2 0.0140 0.0054 -0.0009 1656 ASP 108 CG 0.0147 0.0053 0.0041 1657 ASP 108 OD1 0.0132 0.0060 0.0063 1658 ASP 108 OD2 0.0176 0.0042 0.0039 1659 ASP 108 C 0.0080 0.0078 0.0041 1660 ASP 108 O 0.0066 0.0084 0.0036 1661 HIS 109 N 0.0011 0.0037 0.0090 1662 HIS 109 HN -0.0022 0.0023 0.0120 1663 HIS 109 CA 0.0016 -0.0023 0.0110 1664 HIS 109 HA 0.0028 0.0018 0.0085 1665 HIS 109 CB -0.0065 -0.0054 0.0183 1666 HIS 109 HB1 -0.0054 -0.0115 0.0199 1667 HIS 109 HB2 -0.0091 -0.0074 0.0210 1668 HIS 109 CD2 -0.0199 0.0076 0.0232 1669 HIS 109 HD2 -0.0234 0.0071 0.0260 1670 HIS 109 CG -0.0125 0.0026 0.0196 1671 HIS 109 NE2 -0.0230 0.0143 0.0229 1672 HIS 109 HE2 -0.0284 0.0190 0.0250 1673 HIS 109 ND1 -0.0109 0.0063 0.0170 1674 HIS 109 HD1 -0.0058 0.0042 0.0139 1675 HIS 109 CE1 -0.0174 0.0133 0.0191 1676 HIS 109 HE1 -0.0179 0.0177 0.0177 1677 HIS 109 C 0.0089 -0.0107 0.0089 1678 HIS 109 O 0.0119 -0.0144 0.0081 1679 ASP 110 N 0.0083 0.0046 0.0046 1680 ASP 110 HN 0.0089 0.0036 0.0053 1681 ASP 110 CA 0.0085 0.0031 0.0031 1682 ASP 110 HA 0.0086 0.0034 0.0041 1683 ASP 110 CB 0.0097 0.0003 0.0029 1684 ASP 110 HB1 0.0098 -0.0008 0.0015 1685 ASP 110 HB2 0.0096 0.0001 0.0021 1686 ASP 110 CG 0.0109 -0.0010 0.0053 1687 ASP 110 OD1 0.0110 0.0002 0.0074 1688 ASP 110 OD2 0.0119 -0.0032 0.0051 1689 ASP 110 C 0.0074 0.0037 0.0003 1690 ASP 110 O 0.0073 0.0032 -0.0010 1691 THR 111 N 0.0061 0.0058 -0.0010 1692 THR 111 HN 0.0059 0.0058 -0.0013 1693 THR 111 CA 0.0055 0.0058 -0.0015 1694 THR 111 HA 0.0059 0.0058 -0.0011 1695 THR 111 CB 0.0056 0.0056 -0.0027 1696 THR 111 HB 0.0054 0.0055 -0.0029 1697 THR 111 OG1 0.0050 0.0055 -0.0032 1698 THR 111 HG1 0.0043 0.0056 -0.0031 1699 THR 111 CG2 0.0068 0.0055 -0.0030 1700 THR 111 HG21 0.0071 0.0055 -0.0027 1701 THR 111 HG22 0.0069 0.0053 -0.0038 1702 THR 111 HG23 0.0073 0.0055 -0.0026 1703 THR 111 C 0.0044 0.0059 -0.0012 1704 THR 111 O 0.0037 0.0058 -0.0016 1705 THR 112 N 0.0040 -0.0003 -0.0014 1706 THR 112 HN 0.0036 -0.0002 -0.0018 1707 THR 112 CA 0.0043 -0.0011 -0.0015 1708 THR 112 HA 0.0048 -0.0012 -0.0010 1709 THR 112 CB 0.0041 -0.0013 -0.0020 1710 THR 112 HB 0.0036 -0.0013 -0.0025 1711 THR 112 OG1 0.0040 -0.0008 -0.0018 1712 THR 112 HG1 0.0037 -0.0003 -0.0018 1713 THR 112 CG2 0.0045 -0.0021 -0.0021 1714 THR 112 HG21 0.0049 -0.0022 -0.0016 1715 THR 112 HG22 0.0043 -0.0022 -0.0024 1716 THR 112 HG23 0.0045 -0.0026 -0.0023 1717 THR 112 C 0.0044 -0.0017 -0.0018 1718 THR 112 O 0.0040 -0.0016 -0.0023 1719 PHE 113 N 0.0012 0.0005 -0.0068 1720 PHE 113 HN 0.0009 -0.0000 -0.0066 1721 PHE 113 CA 0.0010 0.0011 -0.0066 1722 PHE 113 HA 0.0013 0.0016 -0.0068 1723 PHE 113 CB 0.0004 0.0014 -0.0059 1724 PHE 113 HB1 0.0003 0.0020 -0.0058 1725 PHE 113 HB2 0.0000 0.0009 -0.0056 1726 PHE 113 CG 0.0004 0.0017 -0.0059 1727 PHE 113 CD1 -0.0001 0.0014 -0.0055 1728 PHE 113 HD1 -0.0004 0.0009 -0.0052 1729 PHE 113 CE1 -0.0001 0.0016 -0.0055 1730 PHE 113 HE1 -0.0004 0.0013 -0.0052 1731 PHE 113 CZ 0.0004 0.0022 -0.0059 1732 PHE 113 HZ 0.0004 0.0023 -0.0059 1733 PHE 113 CD2 0.0008 0.0023 -0.0063 1734 PHE 113 HD2 0.0011 0.0025 -0.0066 1735 PHE 113 CE2 0.0008 0.0025 -0.0063 1736 PHE 113 HE2 0.0012 0.0029 -0.0066 1737 PHE 113 C 0.0009 0.0008 -0.0065 1738 PHE 113 O 0.0009 0.0000 -0.0066 1739 GLU 114 N -0.0001 0.0030 -0.0051 1740 GLU 114 HN 0.0004 0.0033 -0.0047 1741 GLU 114 CA -0.0013 0.0063 -0.0047 1742 GLU 114 HA -0.0027 0.0056 -0.0057 1743 GLU 114 CB 0.0017 0.0085 -0.0022 1744 GLU 114 HB1 0.0006 0.0111 -0.0020 1745 GLU 114 HB2 0.0029 0.0094 -0.0012 1746 GLU 114 CG 0.0046 0.0060 -0.0013 1747 GLU 114 HG1 0.0060 0.0037 -0.0013 1748 GLU 114 HG2 0.0034 0.0048 -0.0024 1749 GLU 114 CD 0.0073 0.0084 0.0010 1750 GLU 114 OE1 0.0094 0.0068 0.0017 1751 GLU 114 OE2 0.0072 0.0117 0.0020 1752 GLU 114 C -0.0040 0.0089 -0.0054 1753 GLU 114 O -0.0041 0.0087 -0.0056 1754 GLU 115 N -0.0023 0.0078 -0.0018 1755 GLU 115 HN -0.0031 0.0078 -0.0022 1756 GLU 115 CA -0.0024 0.0076 -0.0008 1757 GLU 115 HA -0.0018 0.0076 -0.0010 1758 GLU 115 CB -0.0038 0.0076 -0.0008 1759 GLU 115 HB1 -0.0039 0.0075 0.0001 1760 GLU 115 HB2 -0.0044 0.0076 -0.0007 1761 GLU 115 CG -0.0041 0.0077 -0.0019 1762 GLU 115 HG1 -0.0039 0.0079 -0.0027 1763 GLU 115 HG2 -0.0035 0.0078 -0.0018 1764 GLU 115 CD -0.0054 0.0077 -0.0018 1765 GLU 115 OE1 -0.0058 0.0076 -0.0008 1766 GLU 115 OE2 -0.0061 0.0079 -0.0028 1767 GLU 115 C -0.0021 0.0074 0.0005 1768 GLU 115 O -0.0021 0.0074 0.0008 1769 ILE 116 N -0.0022 0.0063 0.0011 1770 ILE 116 HN -0.0009 0.0068 0.0002 1771 ILE 116 CA -0.0023 0.0041 0.0011 1772 ILE 116 HA -0.0037 0.0037 0.0020 1773 ILE 116 CB -0.0014 0.0025 0.0004 1774 ILE 116 HB -0.0001 0.0031 -0.0005 1775 ILE 116 CG2 -0.0024 0.0025 0.0011 1776 ILE 116 HG21 -0.0025 0.0041 0.0012 1777 ILE 116 HG22 -0.0017 0.0015 0.0006 1778 ILE 116 HG23 -0.0037 0.0018 0.0020 1779 ILE 116 CG1 -0.0013 0.0003 0.0003 1780 ILE 116 HG11 -0.0027 -0.0003 0.0012 1781 ILE 116 HG12 -0.0007 0.0003 -0.0002 1782 ILE 116 CD -0.0003 -0.0013 -0.0004 1783 ILE 116 HD1 0.0010 -0.0007 -0.0014 1784 ILE 116 HD2 -0.0003 -0.0029 -0.0005 1785 ILE 116 HD3 -0.0010 -0.0016 -0.0000 1786 ILE 116 C -0.0016 0.0042 0.0006 1787 ILE 116 O -0.0002 0.0050 -0.0004 1788 ILE 117 N 0.0001 0.0104 0.0000 1789 ILE 117 HN -0.0035 0.0097 -0.0008 1790 ILE 117 CA 0.0046 0.0088 -0.0022 1791 ILE 117 HA 0.0081 0.0105 -0.0003 1792 ILE 117 CB 0.0037 0.0081 -0.0031 1793 ILE 117 HB -0.0003 0.0068 -0.0046 1794 ILE 117 CG2 0.0081 0.0059 -0.0062 1795 ILE 117 HG21 0.0075 0.0055 -0.0066 1796 ILE 117 HG22 0.0079 0.0034 -0.0094 1797 ILE 117 HG23 0.0122 0.0070 -0.0050 1798 ILE 117 CG1 0.0037 0.0115 0.0012 1799 ILE 117 HG11 0.0064 0.0134 0.0035 1800 ILE 117 HG12 0.0054 0.0110 0.0005 1801 ILE 117 CD -0.0019 0.0129 0.0033 1802 ILE 117 HD1 -0.0038 0.0136 0.0042 1803 ILE 117 HD2 -0.0046 0.0110 0.0010 1804 ILE 117 HD3 -0.0016 0.0151 0.0061 1805 ILE 117 C 0.0059 0.0057 -0.0063 1806 ILE 117 O 0.0023 0.0037 -0.0086 1807 ILE 118 N 0.0065 0.0045 0.0081 1808 ILE 118 HN 0.0066 0.0058 0.0079 1809 ILE 118 CA 0.0070 0.0026 0.0076 1810 ILE 118 HA 0.0073 0.0021 0.0072 1811 ILE 118 CB 0.0082 0.0040 0.0054 1812 ILE 118 HB 0.0083 0.0054 0.0052 1813 ILE 118 CG2 0.0090 0.0029 0.0043 1814 ILE 118 HG21 0.0097 0.0032 0.0031 1815 ILE 118 HG22 0.0090 0.0031 0.0043 1816 ILE 118 HG23 0.0090 0.0015 0.0045 1817 ILE 118 CG1 0.0084 0.0039 0.0053 1818 ILE 118 HG11 0.0091 0.0043 0.0041 1819 ILE 118 HG12 0.0078 0.0049 0.0060 1820 ILE 118 CD 0.0082 0.0021 0.0057 1821 ILE 118 HD1 0.0083 0.0022 0.0055 1822 ILE 118 HD2 0.0088 0.0011 0.0049 1823 ILE 118 HD3 0.0075 0.0017 0.0068 1824 ILE 118 C 0.0071 0.0038 0.0072 1825 ILE 118 OT1 0.0070 0.0054 0.0073 1826 ILE 118 OT2 0.0064 0.0049 0.0083