1 ASN 3 N 0.0007 0.0067 0.0002 2 ASN 3 HN 0.0023 0.0061 0.0022 3 ASN 3 CA 0.0017 0.0052 0.0003 4 ASN 3 HA -0.0002 0.0073 -0.0005 5 ASN 3 CB 0.0046 0.0051 0.0046 6 ASN 3 HB1 0.0054 0.0039 0.0046 7 ASN 3 HB2 0.0065 0.0031 0.0056 8 ASN 3 CG 0.0038 0.0093 0.0076 9 ASN 3 OD1 0.0026 0.0115 0.0080 10 ASN 3 ND2 0.0045 0.0104 0.0098 11 ASN 3 HD21 0.0040 0.0132 0.0118 12 ASN 3 HD22 0.0051 0.0088 0.0090 13 ASN 3 C 0.0023 0.0011 -0.0028 14 ASN 3 O 0.0022 -0.0009 -0.0049 15 ARG 4 N 0.0042 -0.0023 0.0039 16 ARG 4 HN 0.0040 0.0021 0.0101 17 ARG 4 CA 0.0072 -0.0018 0.0023 18 ARG 4 HA 0.0058 -0.0072 -0.0041 19 ARG 4 CB 0.0012 0.0010 0.0105 20 ARG 4 HB1 0.0027 0.0004 0.0086 21 ARG 4 HB2 0.0038 0.0070 0.0168 22 ARG 4 CG -0.0104 -0.0031 0.0135 23 ARG 4 HG1 -0.0137 -0.0006 0.0193 24 ARG 4 HG2 -0.0122 -0.0019 0.0164 25 ARG 4 CD -0.0155 -0.0116 0.0057 26 ARG 4 HD1 -0.0126 -0.0142 0.0001 27 ARG 4 HD2 -0.0141 -0.0129 0.0028 28 ARG 4 NE -0.0267 -0.0143 0.0102 29 ARG 4 HE -0.0292 -0.0107 0.0171 30 ARG 4 CZ -0.0334 -0.0211 0.0059 31 ARG 4 NH1 -0.0308 -0.0264 -0.0031 32 ARG 4 HH11 -0.0235 -0.0249 -0.0065 33 ARG 4 HH12 -0.0358 -0.0311 -0.0059 34 ARG 4 NH2 -0.0430 -0.0228 0.0107 35 ARG 4 HH21 -0.0480 -0.0279 0.0075 36 ARG 4 HH22 -0.0449 -0.0188 0.0175 37 ARG 4 C 0.0185 0.0036 0.0014 38 ARG 4 O 0.0227 0.0033 -0.0022 39 ALA 5 N 0.0106 -0.0006 0.0042 40 ALA 5 HN 0.0109 -0.0005 0.0040 41 ALA 5 CA 0.0108 -0.0002 0.0040 42 ALA 5 HA 0.0104 -0.0002 0.0042 43 ALA 5 CB 0.0108 0.0006 0.0038 44 ALA 5 HB1 0.0109 0.0009 0.0037 45 ALA 5 HB2 0.0103 0.0008 0.0040 46 ALA 5 HB3 0.0111 0.0007 0.0036 47 ALA 5 C 0.0115 -0.0004 0.0038 48 ALA 5 O 0.0119 -0.0007 0.0036 49 PHE 6 N 0.0091 -0.0032 0.0053 50 PHE 6 HN 0.0097 -0.0033 0.0053 51 PHE 6 CA 0.0098 -0.0036 0.0047 52 PHE 6 HA 0.0091 -0.0034 0.0049 53 PHE 6 CB 0.0098 -0.0044 0.0031 54 PHE 6 HB1 0.0106 -0.0048 0.0027 55 PHE 6 HB2 0.0101 -0.0046 0.0029 56 PHE 6 CG 0.0082 -0.0046 0.0025 57 PHE 6 CD1 0.0071 -0.0044 0.0024 58 PHE 6 HD1 0.0073 -0.0042 0.0028 59 PHE 6 CE1 0.0056 -0.0044 0.0020 60 PHE 6 HE1 0.0047 -0.0043 0.0019 61 PHE 6 CZ 0.0052 -0.0046 0.0015 62 PHE 6 HZ 0.0041 -0.0047 0.0011 63 PHE 6 CD2 0.0079 -0.0048 0.0020 64 PHE 6 HD2 0.0087 -0.0049 0.0020 65 PHE 6 CE2 0.0064 -0.0048 0.0015 66 PHE 6 HE2 0.0061 -0.0050 0.0011 67 PHE 6 C 0.0114 -0.0035 0.0053 68 PHE 6 O 0.0122 -0.0034 0.0058 69 LYS 7 N 0.0096 -0.0044 0.0045 70 LYS 7 HN 0.0098 -0.0047 0.0045 71 LYS 7 CA 0.0105 -0.0042 0.0047 72 LYS 7 HA 0.0102 -0.0041 0.0046 73 LYS 7 CB 0.0112 -0.0032 0.0048 74 LYS 7 HB1 0.0107 -0.0024 0.0047 75 LYS 7 HB2 0.0119 -0.0031 0.0050 76 LYS 7 CG 0.0117 -0.0032 0.0049 77 LYS 7 HG1 0.0120 -0.0041 0.0050 78 LYS 7 HG2 0.0110 -0.0030 0.0048 79 LYS 7 CD 0.0126 -0.0024 0.0051 80 LYS 7 HD1 0.0123 -0.0015 0.0051 81 LYS 7 HD2 0.0132 -0.0025 0.0052 82 LYS 7 CE 0.0133 -0.0026 0.0053 83 LYS 7 HE1 0.0141 -0.0020 0.0054 84 LYS 7 HE2 0.0136 -0.0035 0.0053 85 LYS 7 NZ 0.0128 -0.0022 0.0052 86 LYS 7 HZ1 0.0128 -0.0014 0.0052 87 LYS 7 HZ2 0.0119 -0.0025 0.0050 88 LYS 7 HZ3 0.0132 -0.0026 0.0052 89 LYS 7 C 0.0113 -0.0053 0.0048 90 LYS 7 O 0.0113 -0.0060 0.0048 91 SER 8 N 0.0064 -0.0034 0.0035 92 SER 8 HN 0.0059 -0.0026 0.0026 93 SER 8 CA 0.0062 -0.0033 0.0038 94 SER 8 HA 0.0071 -0.0042 0.0043 95 SER 8 CB 0.0047 -0.0026 0.0052 96 SER 8 HB1 0.0047 -0.0031 0.0064 97 SER 8 HB2 0.0045 -0.0026 0.0055 98 SER 8 OG 0.0034 -0.0014 0.0045 99 SER 8 HG1 0.0035 -0.0014 0.0044 100 SER 8 C 0.0062 -0.0026 0.0021 101 SER 8 O 0.0061 -0.0020 0.0008 102 HIS 9 N 0.0025 0.0009 0.0002 103 HIS 9 HN 0.0027 0.0009 0.0020 104 HIS 9 CA 0.0015 0.0011 -0.0012 105 HIS 9 HA 0.0017 0.0011 0.0000 106 HIS 9 CB -0.0012 0.0018 -0.0017 107 HIS 9 HB1 -0.0019 0.0020 -0.0027 108 HIS 9 HB2 -0.0015 0.0019 -0.0027 109 HIS 9 CD2 -0.0036 0.0026 0.0019 110 HIS 9 HD2 -0.0039 0.0026 0.0013 111 HIS 9 CG -0.0025 0.0022 0.0007 112 HIS 9 NE2 -0.0043 0.0028 0.0041 113 HIS 9 HE2 -0.0051 0.0031 0.0055 114 HIS 9 ND1 -0.0025 0.0023 0.0021 115 HIS 9 HD1 -0.0019 0.0021 0.0017 116 HIS 9 CE1 -0.0037 0.0026 0.0041 117 HIS 9 HE1 -0.0040 0.0028 0.0057 118 HIS 9 C 0.0029 0.0007 -0.0034 119 HIS 9 O 0.0050 0.0001 -0.0033 120 HIS 10 N 0.0052 0.0035 -0.0087 121 HIS 10 HN -0.0007 0.0014 -0.0103 122 HIS 10 CA 0.0072 -0.0001 -0.0169 123 HIS 10 HA 0.0114 0.0026 -0.0133 124 HIS 10 CB -0.0049 -0.0050 -0.0213 125 HIS 10 HB1 -0.0033 -0.0075 -0.0271 126 HIS 10 HB2 -0.0087 -0.0081 -0.0259 127 HIS 10 CD2 -0.0256 -0.0038 -0.0096 128 HIS 10 HD2 -0.0297 -0.0062 -0.0125 129 HIS 10 CG -0.0146 -0.0028 -0.0125 130 HIS 10 NE2 -0.0316 -0.0016 -0.0023 131 HIS 10 HE2 -0.0401 -0.0018 0.0011 132 HIS 10 ND1 -0.0134 0.0000 -0.0073 133 HIS 10 HD1 -0.0063 0.0013 -0.0080 134 HIS 10 CE1 -0.0238 0.0007 -0.0012 135 HIS 10 HE1 -0.0260 0.0027 0.0039 136 HIS 10 C 0.0152 -0.0033 -0.0270 137 HIS 10 O 0.0165 -0.0071 -0.0354 138 GLY 11 N 0.0093 -0.0003 -0.0074 139 GLY 11 HN 0.0086 -0.0007 -0.0053 140 GLY 11 CA 0.0094 -0.0004 -0.0075 141 GLY 11 HA1 0.0103 0.0002 -0.0100 142 GLY 11 HA2 0.0107 -0.0023 -0.0060 143 GLY 11 C 0.0068 0.0013 -0.0061 144 GLY 11 O 0.0067 0.0012 -0.0058 145 HIS 12 N 0.0068 -0.0006 -0.0063 146 HIS 12 HN 0.0057 -0.0000 -0.0060 147 HIS 12 CA 0.0049 0.0004 -0.0050 148 HIS 12 HA 0.0047 0.0003 -0.0073 149 HIS 12 CB 0.0011 0.0023 -0.0039 150 HIS 12 HB1 -0.0001 0.0030 -0.0024 151 HIS 12 HB2 0.0013 0.0024 -0.0019 152 HIS 12 CD2 -0.0048 0.0046 -0.0077 153 HIS 12 HD2 -0.0064 0.0056 -0.0058 154 HIS 12 CG -0.0014 0.0031 -0.0071 155 HIS 12 NE2 -0.0058 0.0048 -0.0111 156 HIS 12 HE2 -0.0082 0.0058 -0.0123 157 HIS 12 ND1 -0.0003 0.0023 -0.0101 158 HIS 12 HD1 0.0021 0.0012 -0.0105 159 HIS 12 CE1 -0.0030 0.0034 -0.0125 160 HIS 12 HE1 -0.0031 0.0031 -0.0153 161 HIS 12 C 0.0066 -0.0001 -0.0015 162 HIS 12 O 0.0084 -0.0007 0.0009 163 PHE 13 N 0.0055 0.0020 0.0002 164 PHE 13 HN 0.0043 0.0036 -0.0008 165 PHE 13 CA 0.0043 0.0010 0.0011 166 PHE 13 HA 0.0062 0.0001 0.0017 167 PHE 13 CB 0.0028 0.0031 -0.0003 168 PHE 13 HB1 0.0023 0.0024 0.0003 169 PHE 13 HB2 0.0007 0.0040 -0.0007 170 PHE 13 CG 0.0051 0.0051 -0.0021 171 PHE 13 CD1 0.0080 0.0045 -0.0020 172 PHE 13 HD1 0.0086 0.0027 -0.0007 173 PHE 13 CE1 0.0101 0.0063 -0.0037 174 PHE 13 HE1 0.0124 0.0059 -0.0036 175 PHE 13 CZ 0.0094 0.0087 -0.0055 176 PHE 13 HZ 0.0110 0.0101 -0.0067 177 PHE 13 CD2 0.0044 0.0075 -0.0039 178 PHE 13 HD2 0.0022 0.0080 -0.0040 179 PHE 13 CE2 0.0065 0.0093 -0.0056 180 PHE 13 HE2 0.0060 0.0112 -0.0069 181 PHE 13 C 0.0019 -0.0008 0.0029 182 PHE 13 O 0.0002 -0.0006 0.0029 183 LEU 14 N 0.0035 -0.0017 0.0065 184 LEU 14 HN 0.0041 -0.0023 0.0065 185 LEU 14 CA 0.0028 -0.0016 0.0077 186 LEU 14 HA 0.0023 -0.0011 0.0076 187 LEU 14 CB 0.0033 -0.0025 0.0085 188 LEU 14 HB1 0.0028 -0.0025 0.0093 189 LEU 14 HB2 0.0038 -0.0031 0.0086 190 LEU 14 CG 0.0039 -0.0028 0.0080 191 LEU 14 HG 0.0045 -0.0030 0.0072 192 LEU 14 CD1 0.0043 -0.0037 0.0089 193 LEU 14 HD11 0.0037 -0.0036 0.0098 194 LEU 14 HD12 0.0047 -0.0039 0.0086 195 LEU 14 HD13 0.0047 -0.0043 0.0091 196 LEU 14 CD2 0.0032 -0.0020 0.0077 197 LEU 14 HD21 0.0030 -0.0014 0.0070 198 LEU 14 HD22 0.0036 -0.0023 0.0074 199 LEU 14 HD23 0.0026 -0.0018 0.0085 200 LEU 14 C 0.0023 -0.0014 0.0081 201 LEU 14 O 0.0027 -0.0018 0.0081 202 SER 15 N 0.0029 0.0011 0.0086 203 SER 15 HN 0.0017 0.0011 0.0092 204 SER 15 CA 0.0021 0.0014 0.0075 205 SER 15 HA 0.0033 0.0013 0.0076 206 SER 15 CB 0.0014 0.0020 0.0052 207 SER 15 HB1 0.0005 0.0023 0.0045 208 SER 15 HB2 0.0003 0.0021 0.0051 209 SER 15 OG 0.0034 0.0022 0.0039 210 SER 15 HG1 0.0044 0.0019 0.0048 211 SER 15 C 0.0001 0.0013 0.0087 212 SER 15 O -0.0012 0.0011 0.0098 213 ALA 16 N 0.0034 0.0043 0.0075 214 ALA 16 HN 0.0038 0.0055 0.0066 215 ALA 16 CA 0.0020 0.0031 0.0071 216 ALA 16 HA 0.0018 0.0019 0.0082 217 ALA 16 CB 0.0022 0.0035 0.0069 218 ALA 16 HB1 0.0032 0.0037 0.0081 219 ALA 16 HB2 0.0025 0.0046 0.0057 220 ALA 16 HB3 0.0012 0.0025 0.0067 221 ALA 16 C 0.0007 0.0028 0.0055 222 ALA 16 O 0.0008 0.0040 0.0041 223 GLU 17 N -0.0016 0.0029 0.0072 224 GLU 17 HN -0.0013 0.0008 0.0087 225 GLU 17 CA -0.0038 0.0023 0.0050 226 GLU 17 HA -0.0045 0.0043 0.0030 227 GLU 17 CB -0.0033 0.0017 0.0059 228 GLU 17 HB1 -0.0052 0.0004 0.0046 229 GLU 17 HB2 -0.0021 0.0000 0.0082 230 GLU 17 CG -0.0018 0.0050 0.0056 231 GLU 17 HG1 0.0002 0.0064 0.0069 232 GLU 17 HG2 -0.0029 0.0066 0.0033 233 GLU 17 CD -0.0015 0.0040 0.0066 234 GLU 17 OE1 0.0007 0.0056 0.0080 235 GLU 17 OE2 -0.0032 0.0013 0.0063 236 GLU 17 C -0.0062 -0.0010 0.0044 237 GLU 17 O -0.0059 -0.0037 0.0064 238 GLY 18 N -0.0176 0.0005 -0.0143 239 GLY 18 HN -0.0170 0.0064 -0.0201 240 GLY 18 CA -0.0226 -0.0088 -0.0192 241 GLY 18 HA1 -0.0251 -0.0169 -0.0166 242 GLY 18 HA2 -0.0246 -0.0067 -0.0289 243 GLY 18 C -0.0219 -0.0099 -0.0151 244 GLY 18 O -0.0202 -0.0029 -0.0189 245 GLU 19 N -0.0169 -0.0179 -0.0195 246 GLU 19 HN -0.0133 -0.0406 -0.0031 247 GLU 19 CA -0.0164 -0.0283 -0.0168 248 GLU 19 HA -0.0220 -0.0074 -0.0410 249 GLU 19 CB -0.0200 -0.0809 -0.0270 250 GLU 19 HB1 -0.0193 -0.0886 -0.0235 251 GLU 19 HB2 -0.0141 -0.1030 -0.0017 252 GLU 19 CG -0.0323 -0.0959 -0.0754 253 GLU 19 HG1 -0.0337 -0.0904 -0.0816 254 GLU 19 HG2 -0.0382 -0.0756 -0.1010 255 GLU 19 CD -0.0354 -0.1478 -0.0838 256 GLU 19 OE1 -0.0318 -0.1648 -0.0681 257 GLU 19 OE2 -0.0414 -0.1707 -0.1063 258 GLU 19 C -0.0045 -0.0188 0.0304 259 GLU 19 O -0.0024 -0.0323 0.0400 260 ALA 20 N -0.0027 -0.0132 0.0086 261 ALA 20 HN -0.0030 -0.0112 0.0076 262 ALA 20 CA -0.0005 -0.0130 0.0134 263 ALA 20 HA -0.0004 -0.0137 0.0138 264 ALA 20 CB 0.0003 -0.0171 0.0161 265 ALA 20 HB1 0.0019 -0.0173 0.0196 266 ALA 20 HB2 -0.0008 -0.0207 0.0147 267 ALA 20 HB3 0.0003 -0.0164 0.0159 268 ALA 20 C 0.0010 -0.0081 0.0152 269 ALA 20 O 0.0005 -0.0048 0.0132 270 VAL 21 N 0.0004 -0.0056 0.0135 271 VAL 21 HN 0.0004 -0.0061 0.0140 272 VAL 21 CA 0.0009 -0.0046 0.0140 273 VAL 21 HA 0.0009 -0.0042 0.0134 274 VAL 21 CB 0.0013 -0.0037 0.0145 275 VAL 21 HB 0.0012 -0.0041 0.0153 276 VAL 21 CG1 0.0017 -0.0026 0.0150 277 VAL 21 HG11 0.0017 -0.0028 0.0158 278 VAL 21 HG12 0.0017 -0.0021 0.0142 279 VAL 21 HG13 0.0020 -0.0019 0.0154 280 VAL 21 CG2 0.0013 -0.0033 0.0135 281 VAL 21 HG21 0.0015 -0.0025 0.0138 282 VAL 21 HG22 0.0013 -0.0029 0.0126 283 VAL 21 HG23 0.0010 -0.0040 0.0132 284 VAL 21 C 0.0008 -0.0052 0.0151 285 VAL 21 O 0.0007 -0.0059 0.0158 286 LYS 22 N -0.0000 -0.0013 0.0133 287 LYS 22 HN 0.0006 -0.0011 0.0127 288 LYS 22 CA -0.0003 -0.0010 0.0126 289 LYS 22 HA -0.0006 -0.0012 0.0135 290 LYS 22 CB -0.0016 -0.0005 0.0115 291 LYS 22 HB1 -0.0026 -0.0005 0.0121 292 LYS 22 HB2 -0.0019 -0.0003 0.0111 293 LYS 22 CG -0.0012 -0.0001 0.0102 294 LYS 22 HG1 -0.0006 0.0001 0.0093 295 LYS 22 HG2 -0.0004 -0.0003 0.0105 296 LYS 22 CD -0.0026 0.0003 0.0096 297 LYS 22 HD1 -0.0021 0.0005 0.0088 298 LYS 22 HD2 -0.0032 0.0001 0.0105 299 LYS 22 CE -0.0038 0.0007 0.0088 300 LYS 22 HE1 -0.0045 0.0005 0.0097 301 LYS 22 HE2 -0.0032 0.0009 0.0080 302 LYS 22 NZ -0.0049 0.0011 0.0081 303 LYS 22 HZ1 -0.0056 0.0014 0.0074 304 LYS 22 HZ2 -0.0055 0.0010 0.0088 305 LYS 22 HZ3 -0.0042 0.0012 0.0074 306 LYS 22 C 0.0012 -0.0010 0.0119 307 LYS 22 O 0.0022 -0.0010 0.0115 308 THR 23 N -0.0038 -0.0000 0.0091 309 THR 23 HN -0.0055 0.0008 0.0096 310 THR 23 CA -0.0027 -0.0009 0.0070 311 THR 23 HA -0.0007 -0.0017 0.0073 312 THR 23 CB -0.0035 -0.0006 0.0069 313 THR 23 HB -0.0055 0.0002 0.0066 314 THR 23 OG1 -0.0027 -0.0005 0.0093 315 THR 23 HG1 -0.0034 -0.0002 0.0091 316 THR 23 CG2 -0.0022 -0.0016 0.0047 317 THR 23 HG21 -0.0026 -0.0014 0.0048 318 THR 23 HG22 -0.0030 -0.0017 0.0027 319 THR 23 HG23 -0.0002 -0.0024 0.0049 320 THR 23 C -0.0036 -0.0011 0.0043 321 THR 23 O -0.0057 -0.0002 0.0039 322 HIS 24 N -0.0009 0.0025 0.0015 323 HIS 24 HN 0.0022 0.0031 0.0022 324 HIS 24 CA -0.0019 0.0023 -0.0030 325 HIS 24 HA -0.0052 0.0016 -0.0033 326 HIS 24 CB -0.0013 0.0024 -0.0054 327 HIS 24 HB1 0.0020 0.0031 -0.0050 328 HIS 24 HB2 -0.0033 0.0020 -0.0039 329 HIS 24 CD2 -0.0005 0.0026 -0.0133 330 HIS 24 HD2 0.0022 0.0031 -0.0133 331 HIS 24 CG -0.0023 0.0022 -0.0101 332 HIS 24 NE2 -0.0028 0.0021 -0.0169 333 HIS 24 HE2 -0.0025 0.0021 -0.0199 334 HIS 24 ND1 -0.0057 0.0015 -0.0116 335 HIS 24 HD1 -0.0076 0.0011 -0.0099 336 HIS 24 CE1 -0.0059 0.0015 -0.0157 337 HIS 24 HE1 -0.0083 0.0010 -0.0179 338 HIS 24 C 0.0006 0.0028 -0.0052 339 HIS 24 O 0.0044 0.0035 -0.0044 340 HIS 25 N -0.0047 0.0055 -0.0126 341 HIS 25 HN -0.0067 0.0046 -0.0131 342 HIS 25 CA -0.0022 0.0078 -0.0130 343 HIS 25 HA -0.0001 0.0078 -0.0112 344 HIS 25 CB -0.0026 0.0077 -0.0131 345 HIS 25 HB1 -0.0024 0.0058 -0.0111 346 HIS 25 HB2 -0.0008 0.0095 -0.0136 347 HIS 25 CD2 -0.0067 0.0093 -0.0179 348 HIS 25 HD2 -0.0053 0.0115 -0.0191 349 HIS 25 CG -0.0058 0.0074 -0.0153 350 HIS 25 NE2 -0.0098 0.0079 -0.0188 351 HIS 25 HE2 -0.0111 0.0087 -0.0207 352 HIS 25 ND1 -0.0082 0.0048 -0.0145 353 HIS 25 HD1 -0.0082 0.0030 -0.0127 354 HIS 25 CE1 -0.0106 0.0052 -0.0167 355 HIS 25 HE1 -0.0129 0.0035 -0.0169 356 HIS 25 C -0.0019 0.0107 -0.0155 357 HIS 25 O 0.0006 0.0127 -0.0157 358 GLY 26 N -0.0024 0.0130 -0.0170 359 GLY 26 HN -0.0035 0.0098 -0.0183 360 GLY 26 CA -0.0021 0.0168 -0.0210 361 GLY 26 HA1 -0.0010 0.0206 -0.0204 362 GLY 26 HA2 -0.0033 0.0153 -0.0249 363 GLY 26 C -0.0019 0.0175 -0.0210 364 GLY 26 O -0.0025 0.0142 -0.0191 365 HIS 27 N -0.0071 0.0214 -0.0175 366 HIS 27 HN -0.0094 0.0252 -0.0214 367 HIS 27 CA -0.0078 0.0219 -0.0121 368 HIS 27 HA -0.0115 0.0271 -0.0111 369 HIS 27 CB -0.0059 0.0182 -0.0038 370 HIS 27 HB1 -0.0069 0.0192 -0.0002 371 HIS 27 HB2 -0.0022 0.0129 -0.0044 372 HIS 27 CD2 -0.0061 0.0176 0.0034 373 HIS 27 HD2 -0.0025 0.0125 0.0028 374 HIS 27 CG -0.0080 0.0208 0.0007 375 HIS 27 NE2 -0.0096 0.0223 0.0069 376 HIS 27 HE2 -0.0094 0.0217 0.0091 377 HIS 27 ND1 -0.0127 0.0273 0.0026 378 HIS 27 HD1 -0.0150 0.0307 0.0013 379 HIS 27 CE1 -0.0135 0.0280 0.0063 380 HIS 27 HE1 -0.0169 0.0327 0.0084 381 HIS 27 C -0.0060 0.0197 -0.0168 382 HIS 27 O -0.0022 0.0148 -0.0207 383 HIS 28 N -0.0144 0.0278 0.0161 384 HIS 28 HN -0.0285 0.0438 0.0294 385 HIS 28 CA -0.0131 0.0253 -0.0003 386 HIS 28 HA -0.0291 0.0428 0.0063 387 HIS 28 CB 0.0068 0.0052 0.0145 388 HIS 28 HB1 0.0032 0.0110 0.0415 389 HIS 28 HB2 0.0056 0.0054 0.0010 390 HIS 28 CD2 0.0477 -0.0364 0.0414 391 HIS 28 HD2 0.0451 -0.0316 0.0687 392 HIS 28 CG 0.0319 -0.0217 0.0142 393 HIS 28 NE2 0.0696 -0.0605 0.0305 394 HIS 28 HE2 0.0841 -0.0750 0.0452 395 HIS 28 ND1 0.0446 -0.0373 -0.0144 396 HIS 28 HD1 0.0386 -0.0327 -0.0387 397 HIS 28 CE1 0.0668 -0.0600 -0.0032 398 HIS 28 HE1 0.0801 -0.0755 -0.0205 399 HIS 28 C -0.0146 0.0240 -0.0393 400 HIS 28 O -0.0236 0.0325 -0.0537 401 ASP 29 N -0.0058 0.0248 -0.0377 402 ASP 29 HN -0.0028 0.0223 -0.0345 403 ASP 29 CA -0.0048 0.0248 -0.0506 404 ASP 29 HA -0.0015 0.0222 -0.0520 405 ASP 29 CB 0.0018 0.0199 -0.0562 406 ASP 29 HB1 0.0027 0.0197 -0.0661 407 ASP 29 HB2 -0.0011 0.0220 -0.0542 408 ASP 29 CG 0.0116 0.0118 -0.0510 409 ASP 29 OD1 0.0170 0.0076 -0.0524 410 ASP 29 OD2 0.0140 0.0096 -0.0460 411 ASP 29 C -0.0145 0.0327 -0.0566 412 ASP 29 O -0.0210 0.0378 -0.0537 413 HIS 30 N -0.0046 0.0183 -0.0312 414 HIS 30 HN 0.0136 0.0213 -0.0233 415 HIS 30 CA -0.0184 0.0157 -0.0368 416 HIS 30 HA -0.0383 0.0076 -0.0376 417 HIS 30 CB -0.0092 0.0086 -0.0186 418 HIS 30 HB1 -0.0208 0.0062 -0.0229 419 HIS 30 HB2 0.0109 0.0172 -0.0184 420 HIS 30 CD2 0.0080 -0.0107 0.0252 421 HIS 30 HD2 0.0282 -0.0033 0.0274 422 HIS 30 CG -0.0108 -0.0070 0.0059 423 HIS 30 NE2 -0.0041 -0.0268 0.0431 424 HIS 30 HE2 0.0043 -0.0332 0.0595 425 HIS 30 ND1 -0.0341 -0.0204 0.0113 426 HIS 30 HD1 -0.0511 -0.0211 0.0005 427 HIS 30 CE1 -0.0293 -0.0319 0.0337 428 HIS 30 HE1 -0.0437 -0.0443 0.0437 429 HIS 30 C -0.0152 0.0317 -0.0607 430 HIS 30 O 0.0049 0.0444 -0.0673 431 HIS 31 N -0.0010 0.0090 -0.0112 432 HIS 31 HN 0.0012 0.0091 -0.0124 433 HIS 31 CA -0.0009 0.0080 -0.0079 434 HIS 31 HA -0.0029 0.0082 -0.0078 435 HIS 31 CB 0.0027 0.0074 -0.0076 436 HIS 31 HB1 0.0030 0.0065 -0.0050 437 HIS 31 HB2 0.0048 0.0073 -0.0081 438 HIS 31 CD2 0.0045 0.0089 -0.0132 439 HIS 31 HD2 0.0053 0.0093 -0.0148 440 HIS 31 CG 0.0032 0.0081 -0.0099 441 HIS 31 NE2 0.0047 0.0092 -0.0140 442 HIS 31 HE2 0.0054 0.0098 -0.0162 443 HIS 31 ND1 0.0027 0.0077 -0.0087 444 HIS 31 HD1 0.0018 0.0071 -0.0064 445 HIS 31 CE1 0.0036 0.0084 -0.0112 446 HIS 31 HE1 0.0035 0.0084 -0.0112 447 HIS 31 C -0.0015 0.0071 -0.0049 448 HIS 31 O -0.0009 0.0070 -0.0049 449 THR 32 N 0.0035 0.0070 0.0034 450 THR 32 HN 0.0035 0.0070 0.0033 451 THR 32 CA 0.0034 0.0062 0.0049 452 THR 32 HA 0.0028 0.0063 0.0050 453 THR 32 CB 0.0025 0.0058 0.0061 454 THR 32 HB 0.0032 0.0057 0.0061 455 THR 32 OG1 0.0009 0.0064 0.0057 456 THR 32 HG1 0.0010 0.0069 0.0046 457 THR 32 CG2 0.0023 0.0050 0.0077 458 THR 32 HG21 0.0016 0.0048 0.0084 459 THR 32 HG22 0.0035 0.0046 0.0081 460 THR 32 HG23 0.0016 0.0052 0.0077 461 THR 32 C 0.0051 0.0056 0.0054 462 THR 32 O 0.0062 0.0054 0.0054 463 HIS 33 N 0.0045 0.0065 0.0063 464 HIS 33 HN 0.0041 0.0072 0.0078 465 HIS 33 CA 0.0050 0.0041 0.0063 466 HIS 33 HA 0.0054 0.0036 0.0046 467 HIS 33 CB 0.0051 0.0025 0.0076 468 HIS 33 HB1 0.0055 0.0007 0.0077 469 HIS 33 HB2 0.0047 0.0031 0.0094 470 HIS 33 CD2 0.0054 0.0037 0.0044 471 HIS 33 HD2 0.0054 0.0048 0.0032 472 HIS 33 CG 0.0053 0.0026 0.0064 473 HIS 33 NE2 0.0056 0.0032 0.0042 474 HIS 33 HE2 0.0057 0.0038 0.0030 475 HIS 33 ND1 0.0054 0.0014 0.0074 476 HIS 33 HD1 0.0053 0.0004 0.0089 477 HIS 33 CE1 0.0055 0.0018 0.0061 478 HIS 33 HE1 0.0056 0.0012 0.0065 479 HIS 33 C 0.0048 0.0039 0.0075 480 HIS 33 O 0.0043 0.0047 0.0095 481 PHE 34 N 0.0063 0.0013 0.0067 482 PHE 34 HN 0.0066 0.0014 0.0069 483 PHE 34 CA 0.0062 0.0007 0.0067 484 PHE 34 HA 0.0059 0.0005 0.0066 485 PHE 34 CB 0.0066 0.0004 0.0070 486 PHE 34 HB1 0.0066 0.0000 0.0070 487 PHE 34 HB2 0.0069 0.0006 0.0071 488 PHE 34 CG 0.0067 0.0003 0.0070 489 PHE 34 CD1 0.0064 -0.0001 0.0070 490 PHE 34 HD1 0.0061 -0.0003 0.0068 491 PHE 34 CE1 0.0065 -0.0002 0.0070 492 PHE 34 HE1 0.0063 -0.0005 0.0069 493 PHE 34 CZ 0.0069 0.0000 0.0072 494 PHE 34 HZ 0.0070 -0.0001 0.0072 495 PHE 34 CD2 0.0071 0.0005 0.0072 496 PHE 34 HD2 0.0074 0.0008 0.0073 497 PHE 34 CE2 0.0072 0.0004 0.0073 498 PHE 34 HE2 0.0075 0.0005 0.0074 499 PHE 34 C 0.0060 0.0008 0.0067 500 PHE 34 O 0.0063 0.0010 0.0068 501 HIS 35 N 0.0034 0.0010 0.0032 502 HIS 35 HN 0.0045 0.0021 0.0035 503 HIS 35 CA 0.0018 -0.0004 0.0034 504 HIS 35 HA 0.0007 -0.0015 0.0032 505 HIS 35 CB 0.0015 -0.0003 0.0058 506 HIS 35 HB1 0.0004 -0.0013 0.0059 507 HIS 35 HB2 0.0027 0.0009 0.0061 508 HIS 35 CD2 0.0022 0.0009 0.0089 509 HIS 35 HD2 0.0036 0.0022 0.0088 510 HIS 35 CG 0.0011 -0.0003 0.0077 511 HIS 35 NE2 0.0013 0.0003 0.0106 512 HIS 35 HE2 0.0018 0.0010 0.0118 513 HIS 35 ND1 -0.0005 -0.0017 0.0087 514 HIS 35 HD1 -0.0016 -0.0028 0.0082 515 HIS 35 CE1 -0.0004 -0.0012 0.0104 516 HIS 35 HE1 -0.0015 -0.0020 0.0115 517 HIS 35 C 0.0019 -0.0007 0.0014 518 HIS 35 O 0.0031 0.0004 0.0011 519 VAL 36 N 0.0011 -0.0002 0.0017 520 VAL 36 HN 0.0010 -0.0001 0.0018 521 VAL 36 CA 0.0011 -0.0004 0.0014 522 VAL 36 HA 0.0013 -0.0005 0.0013 523 VAL 36 CB 0.0010 -0.0004 0.0013 524 VAL 36 HB 0.0008 -0.0003 0.0014 525 VAL 36 CG1 0.0010 -0.0006 0.0010 526 VAL 36 HG11 0.0008 -0.0007 0.0009 527 VAL 36 HG12 0.0012 -0.0008 0.0009 528 VAL 36 HG13 0.0010 -0.0007 0.0010 529 VAL 36 CG2 0.0014 -0.0004 0.0015 530 VAL 36 HG21 0.0016 -0.0005 0.0014 531 VAL 36 HG22 0.0014 -0.0002 0.0017 532 VAL 36 HG23 0.0014 -0.0004 0.0015 533 VAL 36 C 0.0007 -0.0004 0.0012 534 VAL 36 O 0.0004 -0.0003 0.0013 535 GLU 37 N 0.0021 0.0001 0.0010 536 GLU 37 HN 0.0032 -0.0011 0.0011 537 GLU 37 CA 0.0010 0.0004 -0.0012 538 GLU 37 HA -0.0001 0.0018 -0.0011 539 GLU 37 CB 0.0015 -0.0009 -0.0022 540 GLU 37 HB1 0.0026 -0.0023 -0.0024 541 GLU 37 HB2 0.0018 -0.0005 -0.0011 542 GLU 37 CG 0.0003 -0.0005 -0.0044 543 GLU 37 HG1 -0.0008 0.0010 -0.0042 544 GLU 37 HG2 0.0001 -0.0009 -0.0057 545 GLU 37 CD 0.0008 -0.0015 -0.0051 546 GLU 37 OE1 0.0018 -0.0032 -0.0059 547 GLU 37 OE2 0.0003 -0.0006 -0.0047 548 GLU 37 C 0.0008 -0.0001 -0.0025 549 GLU 37 O 0.0019 -0.0015 -0.0024 550 ASN 38 N -0.0012 0.0093 -0.0079 551 ASN 38 HN -0.0034 0.0145 -0.0107 552 ASN 38 CA -0.0015 0.0074 -0.0094 553 ASN 38 HA 0.0014 0.0042 -0.0039 554 ASN 38 CB -0.0032 0.0161 -0.0097 555 ASN 38 HB1 -0.0009 0.0192 -0.0031 556 ASN 38 HB2 -0.0038 0.0145 -0.0118 557 ASN 38 CG -0.0069 0.0228 -0.0154 558 ASN 38 OD1 -0.0099 0.0212 -0.0229 559 ASN 38 ND2 -0.0067 0.0308 -0.0117 560 ASN 38 HD21 -0.0091 0.0352 -0.0156 561 ASN 38 HD22 -0.0042 0.0323 -0.0056 562 ASN 38 C -0.0035 0.0005 -0.0166 563 ASN 38 O -0.0062 -0.0003 -0.0229 564 HIS 39 N -0.0017 0.0004 -0.0092 565 HIS 39 HN -0.0013 0.0006 -0.0083 566 HIS 39 CA -0.0011 -0.0017 -0.0114 567 HIS 39 HA -0.0024 -0.0013 -0.0129 568 HIS 39 CB 0.0010 -0.0034 -0.0105 569 HIS 39 HB1 0.0017 -0.0051 -0.0121 570 HIS 39 HB2 0.0022 -0.0035 -0.0087 571 HIS 39 CD2 0.0013 -0.0019 -0.0079 572 HIS 39 HD2 0.0017 -0.0011 -0.0060 573 HIS 39 CG 0.0009 -0.0030 -0.0101 574 HIS 39 NE2 0.0010 -0.0021 -0.0087 575 HIS 39 HE2 0.0009 -0.0013 -0.0075 576 HIS 39 ND1 0.0003 -0.0038 -0.0122 577 HIS 39 HD1 -0.0000 -0.0047 -0.0141 578 HIS 39 CE1 0.0004 -0.0032 -0.0112 579 HIS 39 HE1 -0.0000 -0.0036 -0.0124 580 HIS 39 C -0.0010 -0.0026 -0.0125 581 HIS 39 O 0.0003 -0.0046 -0.0133 582 GLY 40 N -0.0058 0.0037 -0.0210 583 GLY 40 HN -0.0078 0.0096 -0.0205 584 GLY 40 CA -0.0047 0.0012 -0.0210 585 GLY 40 HA1 -0.0042 -0.0050 -0.0239 586 GLY 40 HA2 -0.0080 0.0053 -0.0234 587 GLY 40 C 0.0000 0.0018 -0.0134 588 GLY 40 O 0.0009 0.0075 -0.0086 589 GLY 41 N 0.0097 -0.0121 0.0001 590 GLY 41 HN 0.0064 -0.0154 0.0022 591 GLY 41 CA 0.0151 -0.0125 0.0029 592 GLY 41 HA1 0.0147 -0.0165 0.0069 593 GLY 41 HA2 0.0199 -0.0104 0.0027 594 GLY 41 C 0.0149 -0.0105 0.0007 595 GLY 41 O 0.0200 -0.0094 0.0017 596 LYS 42 N 0.0106 -0.0046 -0.0008 597 LYS 42 HN 0.0111 -0.0045 -0.0002 598 LYS 42 CA 0.0102 -0.0047 -0.0012 599 LYS 42 HA 0.0096 -0.0051 -0.0018 600 LYS 42 CB 0.0099 -0.0035 -0.0014 601 LYS 42 HB1 0.0098 -0.0036 -0.0015 602 LYS 42 HB2 0.0104 -0.0030 -0.0008 603 LYS 42 CG 0.0092 -0.0030 -0.0021 604 LYS 42 HG1 0.0093 -0.0029 -0.0020 605 LYS 42 HG2 0.0088 -0.0036 -0.0026 606 LYS 42 CD 0.0089 -0.0019 -0.0023 607 LYS 42 HD1 0.0083 -0.0016 -0.0029 608 LYS 42 HD2 0.0089 -0.0020 -0.0024 609 LYS 42 CE 0.0094 -0.0009 -0.0017 610 LYS 42 HE1 0.0092 -0.0001 -0.0019 611 LYS 42 HE2 0.0100 -0.0011 -0.0011 612 LYS 42 NZ 0.0095 -0.0006 -0.0016 613 LYS 42 HZ1 0.0098 0.0002 -0.0013 614 LYS 42 HZ2 0.0089 -0.0004 -0.0022 615 LYS 42 HZ3 0.0098 -0.0012 -0.0014 616 LYS 42 C 0.0106 -0.0054 -0.0008 617 LYS 42 O 0.0113 -0.0054 -0.0001 618 VAL 43 N 0.0068 -0.0036 -0.0019 619 VAL 43 HN 0.0071 -0.0037 -0.0010 620 VAL 43 CA 0.0066 -0.0032 -0.0023 621 VAL 43 HA 0.0063 -0.0028 -0.0032 622 VAL 43 CB 0.0067 -0.0023 -0.0014 623 VAL 43 HB 0.0065 -0.0019 -0.0019 624 VAL 43 CG1 0.0066 -0.0011 -0.0012 625 VAL 43 HG11 0.0067 -0.0003 -0.0007 626 VAL 43 HG12 0.0063 -0.0007 -0.0021 627 VAL 43 HG13 0.0068 -0.0013 -0.0007 628 VAL 43 CG2 0.0072 -0.0028 -0.0002 629 VAL 43 HG21 0.0073 -0.0021 0.0004 630 VAL 43 HG22 0.0074 -0.0032 0.0003 631 VAL 43 HG23 0.0073 -0.0036 -0.0003 632 VAL 43 C 0.0067 -0.0044 -0.0025 633 VAL 43 O 0.0070 -0.0054 -0.0021 634 ALA 44 N 0.0049 -0.0047 -0.0017 635 ALA 44 HN 0.0042 -0.0039 -0.0019 636 ALA 44 CA 0.0055 -0.0054 -0.0016 637 ALA 44 HA 0.0062 -0.0063 -0.0014 638 ALA 44 CB 0.0050 -0.0058 -0.0028 639 ALA 44 HB1 0.0048 -0.0063 -0.0037 640 ALA 44 HB2 0.0043 -0.0049 -0.0030 641 ALA 44 HB3 0.0055 -0.0064 -0.0028 642 ALA 44 C 0.0056 -0.0046 -0.0005 643 ALA 44 O 0.0050 -0.0035 -0.0002 644 LEU 45 N 0.0058 -0.0052 0.0009 645 LEU 45 HN 0.0060 -0.0053 0.0008 646 LEU 45 CA 0.0059 -0.0049 0.0012 647 LEU 45 HA 0.0057 -0.0048 0.0013 648 LEU 45 CB 0.0064 -0.0049 0.0012 649 LEU 45 HB1 0.0065 -0.0046 0.0014 650 LEU 45 HB2 0.0067 -0.0049 0.0011 651 LEU 45 CG 0.0065 -0.0051 0.0009 652 LEU 45 HG 0.0064 -0.0054 0.0007 653 LEU 45 CD1 0.0070 -0.0051 0.0008 654 LEU 45 HD11 0.0071 -0.0053 0.0006 655 LEU 45 HD12 0.0073 -0.0052 0.0007 656 LEU 45 HD13 0.0072 -0.0048 0.0010 657 LEU 45 CD2 0.0062 -0.0051 0.0010 658 LEU 45 HD21 0.0062 -0.0048 0.0013 659 LEU 45 HD22 0.0059 -0.0052 0.0009 660 LEU 45 HD23 0.0064 -0.0052 0.0009 661 LEU 45 C 0.0059 -0.0046 0.0015 662 LEU 45 O 0.0061 -0.0046 0.0014 663 LYS 46 N 0.0049 -0.0018 0.0022 664 LYS 46 HN 0.0047 -0.0015 0.0022 665 LYS 46 CA 0.0045 -0.0013 0.0023 666 LYS 46 HA 0.0049 -0.0017 0.0022 667 LYS 46 CB 0.0033 -0.0014 0.0019 668 LYS 46 HB1 0.0031 -0.0022 0.0015 669 LYS 46 HB2 0.0030 -0.0011 0.0019 670 LYS 46 CG 0.0025 -0.0007 0.0020 671 LYS 46 HG1 0.0026 0.0001 0.0023 672 LYS 46 HG2 0.0028 -0.0009 0.0020 673 LYS 46 CD 0.0014 -0.0009 0.0016 674 LYS 46 HD1 0.0013 -0.0017 0.0012 675 LYS 46 HD2 0.0012 -0.0009 0.0016 676 LYS 46 CE 0.0005 -0.0002 0.0016 677 LYS 46 HE1 0.0005 0.0006 0.0020 678 LYS 46 HE2 0.0007 -0.0003 0.0017 679 LYS 46 NZ -0.0006 -0.0006 0.0012 680 LYS 46 HZ1 -0.0006 -0.0012 0.0009 681 LYS 46 HZ2 -0.0012 -0.0001 0.0013 682 LYS 46 HZ3 -0.0006 -0.0009 0.0011 683 LYS 46 C 0.0048 -0.0002 0.0028 684 LYS 46 O 0.0049 0.0003 0.0030 685 THR 47 N 0.0030 0.0026 0.0035 686 THR 47 HN 0.0023 0.0021 0.0035 687 THR 47 CA 0.0033 0.0043 0.0034 688 THR 47 HA 0.0045 0.0046 0.0036 689 THR 47 CB 0.0032 0.0049 0.0033 690 THR 47 HB 0.0036 0.0061 0.0033 691 THR 47 OG1 0.0016 0.0048 0.0031 692 THR 47 HG1 0.0017 0.0050 0.0031 693 THR 47 CG2 0.0042 0.0038 0.0036 694 THR 47 HG21 0.0037 0.0025 0.0036 695 THR 47 HG22 0.0042 0.0042 0.0036 696 THR 47 HG23 0.0054 0.0038 0.0038 697 THR 47 C 0.0022 0.0054 0.0032 698 THR 47 O 0.0010 0.0048 0.0031 699 HIS 48 N -0.0006 0.0062 0.0083 700 HIS 48 HN 0.0005 0.0068 0.0078 701 HIS 48 CA -0.0015 0.0073 0.0083 702 HIS 48 HA -0.0015 0.0065 0.0085 703 HIS 48 CB -0.0005 0.0091 0.0076 704 HIS 48 HB1 0.0008 0.0087 0.0073 705 HIS 48 HB2 -0.0012 0.0099 0.0077 706 HIS 48 CD2 -0.0011 0.0120 0.0072 707 HIS 48 HD2 -0.0020 0.0128 0.0072 708 HIS 48 CG -0.0004 0.0102 0.0073 709 HIS 48 NE2 -0.0005 0.0124 0.0069 710 HIS 48 HE2 -0.0007 0.0136 0.0067 711 HIS 48 ND1 0.0007 0.0097 0.0071 712 HIS 48 HD1 0.0014 0.0085 0.0072 713 HIS 48 CE1 0.0006 0.0110 0.0069 714 HIS 48 HE1 0.0013 0.0110 0.0066 715 HIS 48 C -0.0034 0.0078 0.0088 716 HIS 48 O -0.0046 0.0081 0.0091 717 CYS 49 N -0.0033 0.0106 0.0000 718 CYS 49 HN -0.0019 0.0097 0.0009 719 CYS 49 CA -0.0062 0.0101 -0.0011 720 CYS 49 HA -0.0073 0.0118 -0.0022 721 CYS 49 CB -0.0065 0.0098 -0.0011 722 CYS 49 HB1 -0.0056 0.0079 -0.0000 723 CYS 49 HB2 -0.0052 0.0118 -0.0013 724 CYS 49 SG -0.0102 0.0097 -0.0026 725 CYS 49 HG1 -0.0113 0.0078 -0.0024 726 CYS 49 C -0.0076 0.0072 -0.0006 727 CYS 49 O -0.0101 0.0063 -0.0013 728 GLY 50 N -0.0019 0.0046 -0.0008 729 GLY 50 HN -0.0006 0.0051 -0.0005 730 GLY 50 CA -0.0027 0.0028 -0.0009 731 GLY 50 HA1 -0.0043 0.0030 -0.0014 732 GLY 50 HA2 -0.0019 0.0026 -0.0006 733 GLY 50 C -0.0026 0.0009 -0.0006 734 GLY 50 O -0.0037 -0.0006 -0.0008 735 LYS 51 N -0.0002 0.0032 -0.0047 736 LYS 51 HN 0.0019 0.0056 -0.0062 737 LYS 51 CA -0.0016 0.0003 -0.0029 738 LYS 51 HA -0.0049 -0.0014 -0.0020 739 LYS 51 CB -0.0026 0.0025 -0.0044 740 LYS 51 HB1 -0.0039 0.0002 -0.0030 741 LYS 51 HB2 0.0010 0.0039 -0.0051 742 LYS 51 CG -0.0063 0.0059 -0.0069 743 LYS 51 HG1 -0.0062 0.0076 -0.0081 744 LYS 51 HG2 -0.0053 0.0081 -0.0083 745 LYS 51 CD -0.0116 0.0042 -0.0062 746 LYS 51 HD1 -0.0118 0.0023 -0.0050 747 LYS 51 HD2 -0.0126 0.0022 -0.0050 748 LYS 51 CE -0.0152 0.0077 -0.0088 749 LYS 51 HE1 -0.0146 0.0099 -0.0103 750 LYS 51 HE2 -0.0147 0.0093 -0.0098 751 LYS 51 NZ -0.0204 0.0061 -0.0081 752 LYS 51 HZ1 -0.0228 0.0084 -0.0098 753 LYS 51 HZ2 -0.0211 0.0049 -0.0074 754 LYS 51 HZ3 -0.0211 0.0037 -0.0066 755 LYS 51 C 0.0025 -0.0027 -0.0006 756 LYS 51 O 0.0068 -0.0015 -0.0011 757 TYR 52 N 0.0030 -0.0029 -0.0004 758 TYR 52 HN 0.0023 -0.0030 -0.0002 759 TYR 52 CA 0.0037 -0.0041 -0.0005 760 TYR 52 HA 0.0042 -0.0041 -0.0007 761 TYR 52 CB 0.0028 -0.0054 -0.0002 762 TYR 52 HB1 0.0034 -0.0063 -0.0004 763 TYR 52 HB2 0.0022 -0.0053 -0.0001 764 TYR 52 CG 0.0020 -0.0055 -0.0000 765 TYR 52 CD1 0.0010 -0.0047 0.0003 766 TYR 52 HD1 0.0007 -0.0039 0.0003 767 TYR 52 CE1 0.0002 -0.0048 0.0005 768 TYR 52 HE1 -0.0006 -0.0042 0.0007 769 TYR 52 CZ 0.0005 -0.0058 0.0004 770 TYR 52 OH -0.0002 -0.0059 0.0007 771 TYR 52 HH 0.0001 -0.0067 0.0006 772 TYR 52 CD2 0.0023 -0.0065 -0.0001 773 TYR 52 HD2 0.0031 -0.0072 -0.0003 774 TYR 52 CE2 0.0016 -0.0067 0.0002 775 TYR 52 HE2 0.0018 -0.0074 0.0001 776 TYR 52 C 0.0048 -0.0043 -0.0008 777 TYR 52 O 0.0046 -0.0041 -0.0008 778 LEU 53 N 0.0046 -0.0027 0.0025 779 LEU 53 HN 0.0044 -0.0017 0.0026 780 LEU 53 CA 0.0048 -0.0034 0.0035 781 LEU 53 HA 0.0050 -0.0043 0.0037 782 LEU 53 CB 0.0047 -0.0027 0.0049 783 LEU 53 HB1 0.0048 -0.0032 0.0056 784 LEU 53 HB2 0.0045 -0.0017 0.0048 785 LEU 53 CG 0.0047 -0.0027 0.0057 786 LEU 53 HG 0.0049 -0.0037 0.0057 787 LEU 53 CD1 0.0045 -0.0018 0.0051 788 LEU 53 HD11 0.0045 -0.0018 0.0057 789 LEU 53 HD12 0.0045 -0.0021 0.0041 790 LEU 53 HD13 0.0043 -0.0007 0.0050 791 LEU 53 CD2 0.0047 -0.0023 0.0072 792 LEU 53 HD21 0.0048 -0.0030 0.0077 793 LEU 53 HD22 0.0047 -0.0023 0.0077 794 LEU 53 HD23 0.0044 -0.0013 0.0072 795 LEU 53 C 0.0049 -0.0038 0.0030 796 LEU 53 O 0.0047 -0.0031 0.0024 797 SER 54 N 0.0022 -0.0025 0.0032 798 SER 54 HN 0.0024 -0.0039 0.0041 799 SER 54 CA 0.0027 -0.0017 0.0020 800 SER 54 HA 0.0020 -0.0002 0.0015 801 SER 54 CB 0.0046 -0.0025 0.0007 802 SER 54 HB1 0.0053 -0.0040 0.0013 803 SER 54 HB2 0.0050 -0.0021 -0.0000 804 SER 54 OG 0.0052 -0.0016 -0.0005 805 SER 54 HG1 0.0049 -0.0004 -0.0013 806 SER 54 C 0.0021 -0.0023 0.0031 807 SER 54 O 0.0020 -0.0038 0.0044 808 ILE 55 N 0.0008 0.0014 0.0025 809 ILE 55 HN 0.0009 0.0018 0.0023 810 ILE 55 CA 0.0003 0.0026 0.0012 811 ILE 55 HA 0.0000 0.0019 0.0015 812 ILE 55 CB -0.0013 0.0030 -0.0006 813 ILE 55 HB -0.0010 0.0040 -0.0011 814 ILE 55 CG2 -0.0029 0.0010 -0.0005 815 ILE 55 HG21 -0.0032 -0.0001 0.0001 816 ILE 55 HG22 -0.0025 0.0005 0.0003 817 ILE 55 HG23 -0.0041 0.0013 -0.0017 818 ILE 55 CG1 -0.0021 0.0039 -0.0019 819 ILE 55 HG11 -0.0012 0.0055 -0.0023 820 ILE 55 HG12 -0.0035 0.0038 -0.0031 821 ILE 55 CD -0.0022 0.0029 -0.0013 822 ILE 55 HD1 -0.0008 0.0032 -0.0003 823 ILE 55 HD2 -0.0030 0.0013 -0.0008 824 ILE 55 HD3 -0.0029 0.0035 -0.0024 825 ILE 55 C 0.0020 0.0045 0.0012 826 ILE 55 O 0.0020 0.0057 0.0002 827 GLY 56 N 0.0014 0.0028 -0.0024 828 GLY 56 HN 0.0019 0.0025 -0.0024 829 GLY 56 CA 0.0009 0.0032 -0.0020 830 GLY 56 HA1 0.0006 0.0032 -0.0025 831 GLY 56 HA2 0.0013 0.0032 -0.0015 832 GLY 56 C 0.0003 0.0037 -0.0016 833 GLY 56 O 0.0004 0.0038 -0.0011 834 ASP 57 N -0.0136 0.0055 -0.0075 835 ASP 57 HN -0.0270 0.0218 -0.0172 836 ASP 57 CA -0.0183 -0.0137 0.0034 837 ASP 57 HA -0.0147 -0.0343 0.0154 838 ASP 57 CB -0.0524 -0.0109 0.0012 839 ASP 57 HB1 -0.0570 -0.0251 0.0092 840 ASP 57 HB2 -0.0564 0.0103 -0.0112 841 ASP 57 CG -0.0776 -0.0171 0.0042 842 ASP 57 OD1 -0.0699 -0.0282 0.0108 843 ASP 57 OD2 -0.1052 -0.0113 0.0003 844 ASP 57 C 0.0039 -0.0082 0.0007 845 ASP 57 O -0.0005 -0.0188 0.0068 846 HIS 58 N 0.0246 0.0217 -0.0130 847 HIS 58 HN 0.0161 0.0183 -0.0096 848 HIS 58 CA 0.0340 0.0268 -0.0139 849 HIS 58 HA 0.0405 0.0268 -0.0226 850 HIS 58 CB 0.0407 0.0355 -0.0024 851 HIS 58 HB1 0.0338 0.0354 0.0066 852 HIS 58 HB2 0.0455 0.0380 -0.0033 853 HIS 58 CD2 0.0507 0.0464 0.0096 854 HIS 58 HD2 0.0450 0.0471 0.0191 855 HIS 58 CG 0.0498 0.0415 -0.0009 856 HIS 58 NE2 0.0608 0.0507 0.0060 857 HIS 58 HE2 0.0643 0.0551 0.0116 858 HIS 58 ND1 0.0591 0.0425 -0.0111 859 HIS 58 HD1 0.0606 0.0397 -0.0199 860 HIS 58 CE1 0.0655 0.0481 -0.0066 861 HIS 58 HE1 0.0736 0.0506 -0.0119 862 HIS 58 C 0.0294 0.0237 -0.0149 863 HIS 58 O 0.0186 0.0181 -0.0134 864 LYS 59 N 0.0325 0.0268 -0.0100 865 LYS 59 HN 0.0371 0.0267 -0.0099 866 LYS 59 CA 0.0203 0.0243 -0.0079 867 LYS 59 HA 0.0154 0.0296 -0.0119 868 LYS 59 CB 0.0160 0.0240 -0.0076 869 LYS 59 HB1 0.0068 0.0214 -0.0055 870 LYS 59 HB2 0.0214 0.0187 -0.0036 871 LYS 59 CG 0.0165 0.0333 -0.0147 872 LYS 59 HG1 0.0126 0.0324 -0.0140 873 LYS 59 HG2 0.0259 0.0350 -0.0161 874 LYS 59 CD 0.0109 0.0416 -0.0210 875 LYS 59 HD1 0.0111 0.0477 -0.0257 876 LYS 59 HD2 0.0166 0.0433 -0.0224 877 LYS 59 CE -0.0016 0.0402 -0.0198 878 LYS 59 HE1 -0.0048 0.0468 -0.0248 879 LYS 59 HE2 -0.0017 0.0347 -0.0156 880 LYS 59 NZ -0.0098 0.0374 -0.0176 881 LYS 59 HZ1 -0.0095 0.0421 -0.0212 882 LYS 59 HZ2 -0.0074 0.0309 -0.0126 883 LYS 59 HZ3 -0.0182 0.0371 -0.0172 884 LYS 59 C 0.0167 0.0152 -0.0009 885 LYS 59 O 0.0070 0.0145 -0.0003 886 GLN 60 N 0.0111 0.0094 0.0021 887 GLN 60 HN 0.0163 0.0119 0.0026 888 GLN 60 CA 0.0089 0.0040 0.0082 889 GLN 60 HA 0.0035 0.0019 0.0070 890 GLN 60 CB 0.0137 0.0032 0.0134 891 GLN 60 HB1 0.0114 -0.0011 0.0177 892 GLN 60 HB2 0.0191 0.0048 0.0154 893 GLN 60 CG 0.0146 0.0055 0.0108 894 GLN 60 HG1 0.0171 0.0039 0.0150 895 GLN 60 HG2 0.0183 0.0097 0.0075 896 GLN 60 CD 0.0078 0.0047 0.0063 897 GLN 60 OE1 0.0066 0.0082 0.0002 898 GLN 60 NE2 0.0034 0.0001 0.0095 899 GLN 60 HE21 0.0042 -0.0028 0.0144 900 GLN 60 HE22 -0.0009 -0.0004 0.0068 901 GLN 60 C 0.0090 0.0020 0.0113 902 GLN 60 O 0.0137 0.0045 0.0114 903 VAL 61 N 0.0020 -0.0026 0.0113 904 VAL 61 HN 0.0008 -0.0032 0.0117 905 VAL 61 CA 0.0018 -0.0029 0.0116 906 VAL 61 HA 0.0018 -0.0018 0.0104 907 VAL 61 CB -0.0003 -0.0039 0.0122 908 VAL 61 HB -0.0004 -0.0049 0.0133 909 VAL 61 CG1 -0.0004 -0.0042 0.0126 910 VAL 61 HG11 -0.0002 -0.0033 0.0115 911 VAL 61 HG12 -0.0020 -0.0049 0.0129 912 VAL 61 HG13 0.0008 -0.0049 0.0136 913 VAL 61 CG2 -0.0021 -0.0031 0.0108 914 VAL 61 HG21 -0.0037 -0.0038 0.0112 915 VAL 61 HG22 -0.0019 -0.0020 0.0096 916 VAL 61 HG23 -0.0022 -0.0029 0.0105 917 VAL 61 C 0.0037 -0.0034 0.0127 918 VAL 61 O 0.0044 -0.0044 0.0140 919 TYR 62 N -0.0037 -0.0048 0.0147 920 TYR 62 HN -0.0023 -0.0015 0.0171 921 TYR 62 CA -0.0026 -0.0070 0.0092 922 TYR 62 HA -0.0048 -0.0109 0.0075 923 TYR 62 CB -0.0028 -0.0068 0.0098 924 TYR 62 HB1 0.0000 -0.0030 0.0104 925 TYR 62 HB2 -0.0057 -0.0080 0.0136 926 TYR 62 CG -0.0030 -0.0105 0.0047 927 TYR 62 CD1 0.0005 -0.0089 0.0003 928 TYR 62 HD1 0.0036 -0.0050 0.0006 929 TYR 62 CE1 0.0002 -0.0125 -0.0045 930 TYR 62 HE1 0.0030 -0.0113 -0.0079 931 TYR 62 CZ -0.0037 -0.0176 -0.0050 932 TYR 62 OH -0.0039 -0.0211 -0.0099 933 TYR 62 HH -0.0062 -0.0244 -0.0105 934 TYR 62 CD2 -0.0069 -0.0157 0.0042 935 TYR 62 HD2 -0.0097 -0.0170 0.0076 936 TYR 62 CE2 -0.0073 -0.0193 -0.0006 937 TYR 62 HE2 -0.0103 -0.0233 -0.0010 938 TYR 62 C 0.0018 -0.0041 0.0052 939 TYR 62 O 0.0046 0.0004 0.0068 940 LEU 63 N 0.0005 -0.0075 0.0028 941 LEU 63 HN -0.0002 -0.0096 0.0024 942 LEU 63 CA 0.0007 -0.0046 0.0005 943 LEU 63 HA 0.0014 -0.0025 0.0012 944 LEU 63 CB 0.0009 -0.0036 0.0004 945 LEU 63 HB1 0.0001 -0.0053 -0.0012 946 LEU 63 HB2 0.0014 -0.0040 0.0030 947 LEU 63 CG 0.0016 0.0001 -0.0008 948 LEU 63 HG 0.0012 0.0006 -0.0031 949 LEU 63 CD1 0.0029 0.0025 0.0019 950 LEU 63 HD11 0.0033 0.0019 0.0043 951 LEU 63 HD12 0.0033 0.0051 0.0010 952 LEU 63 HD13 0.0029 0.0022 0.0025 953 LEU 63 CD2 0.0015 0.0005 -0.0017 954 LEU 63 HD21 0.0020 0.0032 -0.0024 955 LEU 63 HD22 0.0018 -0.0003 0.0004 956 LEU 63 HD23 0.0006 -0.0010 -0.0039 957 LEU 63 C -0.0004 -0.0056 -0.0029 958 LEU 63 O -0.0013 -0.0081 -0.0042 959 SER 64 N 0.0057 -0.0033 -0.0060 960 SER 64 HN 0.0064 -0.0030 -0.0056 961 SER 64 CA 0.0044 -0.0040 -0.0065 962 SER 64 HA 0.0039 -0.0046 -0.0066 963 SER 64 CB 0.0046 -0.0049 -0.0059 964 SER 64 HB1 0.0053 -0.0044 -0.0057 965 SER 64 HB2 0.0050 -0.0058 -0.0053 966 SER 64 OG 0.0035 -0.0056 -0.0065 967 SER 64 HG1 0.0033 -0.0050 -0.0068 968 SER 64 C 0.0038 -0.0029 -0.0075 969 SER 64 O 0.0043 -0.0018 -0.0076 970 HIS 65 N 0.0008 0.0023 -0.0091 971 HIS 65 HN 0.0016 0.0038 -0.0094 972 HIS 65 CA -0.0093 0.0020 0.0001 973 HIS 65 HA -0.0087 0.0028 -0.0001 974 HIS 65 CB -0.0144 0.0135 0.0081 975 HIS 65 HB1 -0.0154 0.0126 0.0087 976 HIS 65 HB2 -0.0094 0.0232 0.0061 977 HIS 65 CD2 -0.0341 0.0106 0.0254 978 HIS 65 HD2 -0.0363 0.0078 0.0267 979 HIS 65 CG -0.0246 0.0134 0.0175 980 HIS 65 NE2 -0.0409 0.0115 0.0320 981 HIS 65 HE2 -0.0485 0.0095 0.0384 982 HIS 65 ND1 -0.0253 0.0163 0.0189 983 HIS 65 HD1 -0.0196 0.0189 0.0143 984 HIS 65 CE1 -0.0352 0.0149 0.0277 985 HIS 65 HE1 -0.0387 0.0159 0.0312 986 HIS 65 C -0.0159 -0.0114 0.0026 987 HIS 65 O -0.0180 -0.0149 0.0035 988 HIS 66 N -0.0107 0.0054 0.0061 989 HIS 66 HN -0.0091 0.0078 0.0042 990 HIS 66 CA -0.0120 -0.0073 0.0086 991 HIS 66 HA -0.0109 -0.0111 0.0076 992 HIS 66 CB -0.0206 -0.0097 0.0189 993 HIS 66 HB1 -0.0214 -0.0196 0.0205 994 HIS 66 HB2 -0.0222 -0.0060 0.0204 995 HIS 66 CD2 -0.0339 -0.0003 0.0337 996 HIS 66 HD2 -0.0374 0.0005 0.0377 997 HIS 66 CG -0.0264 -0.0047 0.0252 998 HIS 66 NE2 -0.0365 0.0029 0.0365 999 HIS 66 HE2 -0.0420 0.0056 0.0427 1000 HIS 66 ND1 -0.0243 -0.0043 0.0227 1001 HIS 66 HD1 -0.0191 -0.0070 0.0168 1002 HIS 66 CE1 -0.0305 0.0003 0.0297 1003 HIS 66 HE1 -0.0309 0.0018 0.0299 1004 HIS 66 C -0.0060 -0.0139 0.0021 1005 HIS 66 O -0.0009 -0.0087 -0.0043 1006 LEU 67 N 0.0006 -0.0057 0.0000 1007 LEU 67 HN -0.0007 -0.0059 0.0003 1008 LEU 67 CA 0.0014 -0.0068 -0.0012 1009 LEU 67 HA 0.0025 -0.0064 -0.0012 1010 LEU 67 CB 0.0002 -0.0078 -0.0017 1011 LEU 67 HB1 -0.0010 -0.0083 -0.0018 1012 LEU 67 HB2 -0.0002 -0.0072 -0.0010 1013 LEU 67 CG 0.0010 -0.0089 -0.0030 1014 LEU 67 HG 0.0011 -0.0097 -0.0037 1015 LEU 67 CD1 0.0028 -0.0084 -0.0031 1016 LEU 67 HD11 0.0037 -0.0080 -0.0032 1017 LEU 67 HD12 0.0028 -0.0075 -0.0023 1018 LEU 67 HD13 0.0032 -0.0091 -0.0040 1019 LEU 67 CD2 -0.0002 -0.0095 -0.0032 1020 LEU 67 HD21 0.0003 -0.0104 -0.0041 1021 LEU 67 HD22 -0.0003 -0.0088 -0.0025 1022 LEU 67 HD23 -0.0015 -0.0100 -0.0031 1023 LEU 67 C 0.0021 -0.0075 -0.0021 1024 LEU 67 O 0.0012 -0.0082 -0.0024 1025 HIS 68 N 0.0078 -0.0038 -0.0043 1026 HIS 68 HN 0.0062 -0.0055 -0.0024 1027 HIS 68 CA 0.0103 -0.0011 -0.0074 1028 HIS 68 HA 0.0139 -0.0008 -0.0076 1029 HIS 68 CB 0.0111 -0.0019 -0.0064 1030 HIS 68 HB1 0.0074 -0.0023 -0.0061 1031 HIS 68 HB2 0.0132 -0.0042 -0.0037 1032 HIS 68 CD2 0.0134 0.0020 -0.0108 1033 HIS 68 HD2 0.0104 0.0016 -0.0105 1034 HIS 68 CG 0.0141 0.0006 -0.0092 1035 HIS 68 NE2 0.0174 0.0042 -0.0132 1036 HIS 68 HE2 0.0178 0.0060 -0.0152 1037 HIS 68 ND1 0.0184 0.0019 -0.0105 1038 HIS 68 HD1 0.0199 0.0014 -0.0098 1039 HIS 68 CE1 0.0203 0.0041 -0.0129 1040 HIS 68 HE1 0.0236 0.0056 -0.0146 1041 HIS 68 C 0.0076 0.0021 -0.0112 1042 HIS 68 O 0.0030 0.0022 -0.0115 1043 GLY 69 N 0.0180 0.0069 -0.0130 1044 GLY 69 HN 0.0191 0.0057 -0.0136 1045 GLY 69 CA 0.0177 0.0110 -0.0124 1046 GLY 69 HA1 0.0194 0.0120 -0.0131 1047 GLY 69 HA2 0.0184 0.0122 -0.0126 1048 GLY 69 C 0.0142 0.0121 -0.0107 1049 GLY 69 O 0.0130 0.0147 -0.0098 1050 ASP 70 N 0.0184 0.0142 -0.0079 1051 ASP 70 HN 0.0207 0.0116 -0.0083 1052 ASP 70 CA 0.0118 0.0161 -0.0069 1053 ASP 70 HA 0.0112 0.0212 -0.0067 1054 ASP 70 CB 0.0108 0.0158 -0.0068 1055 ASP 70 HB1 0.0061 0.0181 -0.0061 1056 ASP 70 HB2 0.0108 0.0107 -0.0070 1057 ASP 70 CG 0.0162 0.0196 -0.0074 1058 ASP 70 OD1 0.0164 0.0256 -0.0072 1059 ASP 70 OD2 0.0204 0.0163 -0.0081 1060 ASP 70 C 0.0067 0.0120 -0.0064 1061 ASP 70 O 0.0078 0.0063 -0.0067 1062 HIS 71 N 0.0100 0.0117 -0.0019 1063 HIS 71 HN 0.0097 0.0142 -0.0014 1064 HIS 71 CA 0.0072 0.0099 -0.0029 1065 HIS 71 HA 0.0066 0.0112 -0.0027 1066 HIS 71 CB 0.0041 0.0103 -0.0034 1067 HIS 71 HB1 0.0019 0.0092 -0.0041 1068 HIS 71 HB2 0.0045 0.0091 -0.0036 1069 HIS 71 CD2 0.0030 0.0157 -0.0024 1070 HIS 71 HD2 0.0036 0.0148 -0.0025 1071 HIS 71 CG 0.0031 0.0139 -0.0028 1072 HIS 71 NE2 0.0021 0.0189 -0.0018 1073 HIS 71 HE2 0.0018 0.0209 -0.0014 1074 HIS 71 ND1 0.0023 0.0160 -0.0025 1075 HIS 71 HD1 0.0022 0.0154 -0.0026 1076 HIS 71 CE1 0.0017 0.0190 -0.0019 1077 HIS 71 HE1 0.0009 0.0213 -0.0015 1078 HIS 71 C 0.0079 0.0063 -0.0036 1079 HIS 71 O 0.0063 0.0040 -0.0044 1080 SER 72 N 0.0044 0.0010 -0.0038 1081 SER 72 HN 0.0049 0.0016 -0.0034 1082 SER 72 CA 0.0046 -0.0009 -0.0037 1083 SER 72 HA 0.0038 -0.0015 -0.0042 1084 SER 72 CB 0.0062 -0.0013 -0.0028 1085 SER 72 HB1 0.0063 -0.0027 -0.0027 1086 SER 72 HB2 0.0070 -0.0008 -0.0022 1087 SER 72 OG 0.0063 -0.0006 -0.0026 1088 SER 72 HG1 0.0066 0.0007 -0.0025 1089 SER 72 C 0.0046 -0.0017 -0.0037 1090 SER 72 O 0.0050 -0.0032 -0.0035 1091 LEU 73 N 0.0084 -0.0051 -0.0039 1092 LEU 73 HN 0.0089 -0.0059 -0.0041 1093 LEU 73 CA 0.0079 -0.0044 -0.0038 1094 LEU 73 HA 0.0074 -0.0036 -0.0036 1095 LEU 73 CB 0.0073 -0.0049 -0.0048 1096 LEU 73 HB1 0.0068 -0.0043 -0.0047 1097 LEU 73 HB2 0.0079 -0.0057 -0.0049 1098 LEU 73 CG 0.0065 -0.0053 -0.0058 1099 LEU 73 HG 0.0070 -0.0060 -0.0059 1100 LEU 73 CD1 0.0060 -0.0058 -0.0066 1101 LEU 73 HD11 0.0054 -0.0061 -0.0073 1102 LEU 73 HD12 0.0066 -0.0065 -0.0067 1103 LEU 73 HD13 0.0055 -0.0052 -0.0066 1104 LEU 73 CD2 0.0056 -0.0043 -0.0057 1105 LEU 73 HD21 0.0060 -0.0040 -0.0051 1106 LEU 73 HD22 0.0051 -0.0046 -0.0065 1107 LEU 73 HD23 0.0052 -0.0037 -0.0056 1108 LEU 73 C 0.0088 -0.0043 -0.0030 1109 LEU 73 O 0.0096 -0.0051 -0.0029 1110 PHE 74 N 0.0066 -0.0042 0.0005 1111 PHE 74 HN 0.0073 -0.0047 0.0005 1112 PHE 74 CA 0.0060 -0.0045 -0.0002 1113 PHE 74 HA 0.0053 -0.0039 -0.0002 1114 PHE 74 CB 0.0057 -0.0052 -0.0011 1115 PHE 74 HB1 0.0053 -0.0054 -0.0016 1116 PHE 74 HB2 0.0064 -0.0058 -0.0011 1117 PHE 74 CG 0.0051 -0.0048 -0.0012 1118 PHE 74 CD1 0.0056 -0.0049 -0.0009 1119 PHE 74 HD1 0.0063 -0.0051 -0.0006 1120 PHE 74 CE1 0.0050 -0.0045 -0.0010 1121 PHE 74 HE1 0.0054 -0.0046 -0.0008 1122 PHE 74 CZ 0.0040 -0.0042 -0.0014 1123 PHE 74 HZ 0.0036 -0.0039 -0.0015 1124 PHE 74 CD2 0.0041 -0.0044 -0.0016 1125 PHE 74 HD2 0.0037 -0.0044 -0.0018 1126 PHE 74 CE2 0.0035 -0.0041 -0.0017 1127 PHE 74 HE2 0.0027 -0.0038 -0.0020 1128 PHE 74 C 0.0064 -0.0048 -0.0003 1129 PHE 74 O 0.0072 -0.0051 0.0001 1130 HIS 75 N 0.0067 -0.0049 -0.0035 1131 HIS 75 HN 0.0052 -0.0051 -0.0035 1132 HIS 75 CA 0.0075 -0.0045 -0.0030 1133 HIS 75 HA 0.0090 -0.0044 -0.0032 1134 HIS 75 CB 0.0069 -0.0033 -0.0013 1135 HIS 75 HB1 0.0054 -0.0034 -0.0011 1136 HIS 75 HB2 0.0074 -0.0027 -0.0006 1137 HIS 75 CD2 0.0089 -0.0030 -0.0012 1138 HIS 75 HD2 0.0096 -0.0038 -0.0024 1139 HIS 75 CG 0.0077 -0.0027 -0.0006 1140 HIS 75 NE2 0.0090 -0.0022 -0.0001 1141 HIS 75 HE2 0.0097 -0.0022 -0.0002 1142 HIS 75 ND1 0.0072 -0.0017 0.0009 1143 HIS 75 HD1 0.0063 -0.0012 0.0017 1144 HIS 75 CE1 0.0080 -0.0014 0.0012 1145 HIS 75 HE1 0.0079 -0.0006 0.0023 1146 HIS 75 C 0.0069 -0.0053 -0.0041 1147 HIS 75 O 0.0051 -0.0057 -0.0043 1148 LEU 76 N 0.0066 -0.0037 -0.0063 1149 LEU 76 HN 0.0069 -0.0036 -0.0063 1150 LEU 76 CA 0.0061 -0.0041 -0.0062 1151 LEU 76 HA 0.0060 -0.0043 -0.0062 1152 LEU 76 CB 0.0064 -0.0046 -0.0061 1153 LEU 76 HB1 0.0061 -0.0050 -0.0060 1154 LEU 76 HB2 0.0064 -0.0045 -0.0062 1155 LEU 76 CG 0.0070 -0.0049 -0.0060 1156 LEU 76 HG 0.0074 -0.0045 -0.0061 1157 LEU 76 CD1 0.0073 -0.0053 -0.0059 1158 LEU 76 HD11 0.0069 -0.0057 -0.0059 1159 LEU 76 HD12 0.0077 -0.0055 -0.0059 1160 LEU 76 HD13 0.0073 -0.0051 -0.0060 1161 LEU 76 CD2 0.0070 -0.0052 -0.0060 1162 LEU 76 HD21 0.0069 -0.0049 -0.0060 1163 LEU 76 HD22 0.0075 -0.0054 -0.0059 1164 LEU 76 HD23 0.0067 -0.0056 -0.0059 1165 LEU 76 C 0.0056 -0.0039 -0.0063 1166 LEU 76 O 0.0056 -0.0037 -0.0064 1167 GLU 77 N 0.0026 -0.0052 -0.0085 1168 GLU 77 HN 0.0022 -0.0059 -0.0086 1169 GLU 77 CA 0.0027 -0.0046 -0.0075 1170 GLU 77 HA 0.0032 -0.0039 -0.0074 1171 GLU 77 CB 0.0021 -0.0051 -0.0064 1172 GLU 77 HB1 0.0022 -0.0046 -0.0057 1173 GLU 77 HB2 0.0016 -0.0058 -0.0065 1174 GLU 77 CG 0.0020 -0.0052 -0.0064 1175 GLU 77 HG1 0.0017 -0.0058 -0.0069 1176 GLU 77 HG2 0.0025 -0.0046 -0.0067 1177 GLU 77 CD 0.0016 -0.0052 -0.0052 1178 GLU 77 OE1 0.0010 -0.0059 -0.0047 1179 GLU 77 OE2 0.0019 -0.0045 -0.0048 1180 GLU 77 C 0.0028 -0.0045 -0.0075 1181 GLU 77 O 0.0024 -0.0051 -0.0076 1182 HIS 78 N -0.0035 0.0056 -0.0079 1183 HIS 78 HN -0.0033 0.0074 -0.0090 1184 HIS 78 CA -0.0048 0.0044 -0.0064 1185 HIS 78 HA -0.0044 0.0023 -0.0056 1186 HIS 78 CB -0.0041 0.0049 -0.0071 1187 HIS 78 HB1 -0.0054 0.0045 -0.0060 1188 HIS 78 HB2 -0.0040 0.0070 -0.0083 1189 HIS 78 CD2 0.0007 0.0036 -0.0096 1190 HIS 78 HD2 0.0013 0.0054 -0.0109 1191 HIS 78 CG -0.0016 0.0031 -0.0079 1192 HIS 78 NE2 0.0024 0.0014 -0.0096 1193 HIS 78 HE2 0.0042 0.0012 -0.0107 1194 HIS 78 ND1 -0.0013 0.0006 -0.0067 1195 HIS 78 HD1 -0.0027 -0.0003 -0.0053 1196 HIS 78 CE1 0.0011 -0.0003 -0.0078 1197 HIS 78 HE1 0.0019 -0.0023 -0.0073 1198 HIS 78 C -0.0075 0.0055 -0.0052 1199 HIS 78 O -0.0084 0.0079 -0.0058 1200 HIS 79 N -0.0094 0.0051 -0.0066 1201 HIS 79 HN -0.0075 0.0024 -0.0047 1202 HIS 79 CA -0.0122 0.0087 -0.0012 1203 HIS 79 HA -0.0150 0.0127 -0.0037 1204 HIS 79 CB -0.0098 0.0053 0.0028 1205 HIS 79 HB1 -0.0119 0.0079 0.0075 1206 HIS 79 HB2 -0.0068 0.0010 0.0049 1207 HIS 79 CD2 -0.0049 -0.0011 -0.0036 1208 HIS 79 HD2 -0.0017 -0.0056 -0.0026 1209 HIS 79 CG -0.0088 0.0041 -0.0018 1210 HIS 79 NE2 -0.0059 0.0003 -0.0068 1211 HIS 79 HE2 -0.0038 -0.0025 -0.0088 1212 HIS 79 ND1 -0.0122 0.0088 -0.0037 1213 HIS 79 HD1 -0.0153 0.0131 -0.0029 1214 HIS 79 CE1 -0.0103 0.0063 -0.0068 1215 HIS 79 HE1 -0.0120 0.0088 -0.0091 1216 HIS 79 C -0.0136 0.0103 0.0048 1217 HIS 79 O -0.0109 0.0065 0.0087 1218 GLY 80 N -0.0189 0.0434 0.0130 1219 GLY 80 HN -0.0194 0.0523 0.0105 1220 GLY 80 CA -0.0206 0.0416 0.0170 1221 GLY 80 HA1 -0.0243 0.0373 0.0258 1222 GLY 80 HA2 -0.0220 0.0508 0.0161 1223 GLY 80 C -0.0152 0.0329 0.0099 1224 GLY 80 O -0.0101 0.0350 -0.0007 1225 GLY 81 N -0.0149 0.0164 0.0083 1226 GLY 81 HN -0.0181 0.0155 0.0136 1227 GLY 81 CA -0.0103 0.0100 0.0062 1228 GLY 81 HA1 -0.0118 0.0067 0.0111 1229 GLY 81 HA2 -0.0085 0.0125 0.0016 1230 GLY 81 C -0.0056 0.0041 0.0038 1231 GLY 81 O -0.0011 -0.0009 0.0009 1232 LYS 82 N -0.0068 0.0029 0.0054 1233 LYS 82 HN -0.0090 0.0049 0.0055 1234 LYS 82 CA -0.0036 0.0008 0.0041 1235 LYS 82 HA -0.0018 -0.0019 0.0055 1236 LYS 82 CB -0.0046 0.0007 0.0055 1237 LYS 82 HB1 -0.0021 -0.0008 0.0044 1238 LYS 82 HB2 -0.0064 0.0035 0.0041 1239 LYS 82 CG -0.0065 -0.0009 0.0101 1240 LYS 82 HG1 -0.0089 0.0005 0.0113 1241 LYS 82 HG2 -0.0046 -0.0037 0.0115 1242 LYS 82 CD -0.0080 -0.0005 0.0115 1243 LYS 82 HD1 -0.0057 -0.0021 0.0107 1244 LYS 82 HD2 -0.0097 0.0023 0.0098 1245 LYS 82 CE -0.0105 -0.0016 0.0161 1246 LYS 82 HE1 -0.0115 -0.0012 0.0169 1247 LYS 82 HE2 -0.0129 0.0001 0.0169 1248 LYS 82 NZ -0.0085 -0.0053 0.0186 1249 LYS 82 HZ1 -0.0062 -0.0070 0.0178 1250 LYS 82 HZ2 -0.0076 -0.0059 0.0182 1251 LYS 82 HZ3 -0.0101 -0.0061 0.0216 1252 LYS 82 C -0.0014 0.0021 -0.0005 1253 LYS 82 O -0.0028 0.0053 -0.0029 1254 VAL 83 N 0.0011 -0.0056 -0.0023 1255 VAL 83 HN 0.0016 -0.0067 -0.0015 1256 VAL 83 CA 0.0019 -0.0055 -0.0041 1257 VAL 83 HA 0.0013 -0.0044 -0.0047 1258 VAL 83 CB 0.0024 -0.0054 -0.0052 1259 VAL 83 HB 0.0015 -0.0045 -0.0049 1260 VAL 83 CG1 0.0034 -0.0069 -0.0045 1261 VAL 83 HG11 0.0036 -0.0068 -0.0053 1262 VAL 83 HG12 0.0029 -0.0072 -0.0031 1263 VAL 83 HG13 0.0043 -0.0079 -0.0048 1264 VAL 83 CG2 0.0031 -0.0050 -0.0072 1265 VAL 83 HG21 0.0033 -0.0048 -0.0080 1266 VAL 83 HG22 0.0041 -0.0059 -0.0075 1267 VAL 83 HG23 0.0024 -0.0039 -0.0076 1268 VAL 83 C 0.0031 -0.0067 -0.0043 1269 VAL 83 O 0.0037 -0.0080 -0.0034 1270 SER 84 N 0.0013 -0.0085 -0.0054 1271 SER 84 HN 0.0013 -0.0081 -0.0054 1272 SER 84 CA 0.0013 -0.0088 -0.0054 1273 SER 84 HA 0.0012 -0.0092 -0.0053 1274 SER 84 CB 0.0011 -0.0087 -0.0050 1275 SER 84 HB1 0.0011 -0.0083 -0.0050 1276 SER 84 HB2 0.0009 -0.0087 -0.0047 1277 SER 84 OG 0.0010 -0.0090 -0.0049 1278 SER 84 HG1 0.0009 -0.0089 -0.0046 1279 SER 84 C 0.0015 -0.0088 -0.0058 1280 SER 84 O 0.0016 -0.0084 -0.0060 1281 ILE 85 N 0.0013 -0.0077 -0.0035 1282 ILE 85 HN 0.0007 -0.0077 -0.0039 1283 ILE 85 CA 0.0015 -0.0075 -0.0031 1284 ILE 85 HA 0.0022 -0.0076 -0.0028 1285 ILE 85 CB 0.0013 -0.0077 -0.0036 1286 ILE 85 HB 0.0006 -0.0076 -0.0038 1287 ILE 85 CG2 0.0016 -0.0076 -0.0031 1288 ILE 85 HG21 0.0015 -0.0077 -0.0035 1289 ILE 85 HG22 0.0013 -0.0071 -0.0026 1290 ILE 85 HG23 0.0024 -0.0077 -0.0028 1291 ILE 85 CG1 0.0017 -0.0084 -0.0044 1292 ILE 85 HG11 0.0015 -0.0085 -0.0048 1293 ILE 85 HG12 0.0014 -0.0085 -0.0048 1294 ILE 85 CD 0.0027 -0.0087 -0.0043 1295 ILE 85 HD1 0.0029 -0.0091 -0.0049 1296 ILE 85 HD2 0.0030 -0.0086 -0.0040 1297 ILE 85 HD3 0.0029 -0.0085 -0.0039 1298 ILE 85 C 0.0010 -0.0069 -0.0024 1299 ILE 85 O 0.0001 -0.0067 -0.0026 1300 LYS 86 N 0.0003 -0.0074 -0.0039 1301 LYS 86 HN 0.0018 -0.0076 -0.0036 1302 LYS 86 CA -0.0008 -0.0061 -0.0025 1303 LYS 86 HA -0.0023 -0.0061 -0.0030 1304 LYS 86 CB -0.0011 -0.0052 -0.0015 1305 LYS 86 HB1 -0.0018 -0.0057 -0.0024 1306 LYS 86 HB2 -0.0022 -0.0043 -0.0006 1307 LYS 86 CG 0.0008 -0.0049 -0.0004 1308 LYS 86 HG1 0.0014 -0.0044 0.0006 1309 LYS 86 HG2 0.0020 -0.0059 -0.0013 1310 LYS 86 CD 0.0003 -0.0042 0.0004 1311 LYS 86 HD1 -0.0002 -0.0048 -0.0007 1312 LYS 86 HD2 -0.0010 -0.0033 0.0011 1313 LYS 86 CE 0.0021 -0.0038 0.0015 1314 LYS 86 HE1 0.0025 -0.0030 0.0027 1315 LYS 86 HE2 0.0034 -0.0046 0.0008 1316 LYS 86 NZ 0.0015 -0.0032 0.0021 1317 LYS 86 HZ1 -0.0001 -0.0030 0.0019 1318 LYS 86 HZ2 0.0021 -0.0040 0.0012 1319 LYS 86 HZ3 0.0022 -0.0025 0.0032 1320 LYS 86 C 0.0002 -0.0055 -0.0014 1321 LYS 86 O 0.0020 -0.0060 -0.0015 1322 GLY 87 N 0.0006 -0.0037 -0.0014 1323 GLY 87 HN -0.0013 -0.0036 -0.0009 1324 GLY 87 CA 0.0029 -0.0027 -0.0017 1325 GLY 87 HA1 0.0029 -0.0039 -0.0020 1326 GLY 87 HA2 0.0047 -0.0028 -0.0021 1327 GLY 87 C 0.0027 0.0002 -0.0009 1328 GLY 87 O 0.0010 0.0016 -0.0002 1329 HIS 88 N 0.0066 -0.0001 -0.0032 1330 HIS 88 HN 0.0110 -0.0035 -0.0040 1331 HIS 88 CA 0.0070 0.0076 -0.0044 1332 HIS 88 HA 0.0050 0.0113 -0.0043 1333 HIS 88 CB 0.0150 0.0097 -0.0069 1334 HIS 88 HB1 0.0171 0.0065 -0.0070 1335 HIS 88 HB2 0.0185 0.0082 -0.0077 1336 HIS 88 CD2 0.0193 0.0219 -0.0097 1337 HIS 88 HD2 0.0227 0.0197 -0.0104 1338 HIS 88 CG 0.0157 0.0181 -0.0082 1339 HIS 88 NE2 0.0178 0.0295 -0.0103 1340 HIS 88 HE2 0.0193 0.0338 -0.0114 1341 HIS 88 ND1 0.0120 0.0232 -0.0079 1342 HIS 88 HD1 0.0090 0.0220 -0.0069 1343 HIS 88 CE1 0.0133 0.0299 -0.0092 1344 HIS 88 HE1 0.0110 0.0353 -0.0093 1345 HIS 88 C 0.0017 0.0090 -0.0031 1346 HIS 88 O -0.0002 0.0039 -0.0019 1347 HIS 89 N 0.0080 0.0164 0.0005 1348 HIS 89 HN 0.0121 0.0228 -0.0011 1349 HIS 89 CA -0.0003 0.0190 0.0052 1350 HIS 89 HA 0.0005 0.0275 0.0057 1351 HIS 89 CB -0.0012 0.0132 0.0051 1352 HIS 89 HB1 -0.0072 0.0163 0.0087 1353 HIS 89 HB2 -0.0025 0.0045 0.0049 1354 HIS 89 CD2 0.0135 0.0081 -0.0034 1355 HIS 89 HD2 0.0135 -0.0005 -0.0043 1356 HIS 89 CG 0.0075 0.0151 0.0006 1357 HIS 89 NE2 0.0199 0.0140 -0.0062 1358 HIS 89 HE2 0.0251 0.0113 -0.0093 1359 HIS 89 ND1 0.0101 0.0253 0.0003 1360 HIS 89 HD1 0.0070 0.0321 0.0027 1361 HIS 89 CE1 0.0175 0.0244 -0.0038 1362 HIS 89 HE1 0.0212 0.0310 -0.0051 1363 HIS 89 C -0.0093 0.0176 0.0100 1364 HIS 89 O -0.0171 0.0186 0.0142 1365 HIS 90 N -0.0022 0.0066 0.0060 1366 HIS 90 HN 0.0032 0.0063 0.0013 1367 HIS 90 CA -0.0062 0.0072 0.0097 1368 HIS 90 HA -0.0019 0.0085 0.0066 1369 HIS 90 CB -0.0097 0.0153 0.0164 1370 HIS 90 HB1 -0.0135 0.0147 0.0193 1371 HIS 90 HB2 -0.0134 0.0154 0.0196 1372 HIS 90 CD2 0.0018 0.0282 0.0126 1373 HIS 90 HD2 0.0028 0.0262 0.0109 1374 HIS 90 CG -0.0036 0.0240 0.0153 1375 HIS 90 NE2 0.0064 0.0362 0.0124 1376 HIS 90 HE2 0.0109 0.0405 0.0107 1377 HIS 90 ND1 -0.0024 0.0297 0.0169 1378 HIS 90 HD1 -0.0059 0.0291 0.0196 1379 HIS 90 CE1 0.0037 0.0368 0.0151 1380 HIS 90 HE1 0.0059 0.0424 0.0158 1381 HIS 90 C -0.0116 -0.0017 0.0101 1382 HIS 90 O -0.0162 -0.0018 0.0140 1383 HIS 91 N -0.0070 -0.0010 0.0099 1384 HIS 91 HN -0.0077 -0.0018 0.0085 1385 HIS 91 CA -0.0107 -0.0041 0.0071 1386 HIS 91 HA -0.0116 -0.0040 0.0112 1387 HIS 91 CB -0.0168 -0.0087 0.0055 1388 HIS 91 HB1 -0.0198 -0.0111 0.0038 1389 HIS 91 HB2 -0.0163 -0.0090 0.0013 1390 HIS 91 CD2 -0.0222 -0.0112 0.0134 1391 HIS 91 HD2 -0.0224 -0.0119 0.0098 1392 HIS 91 CG -0.0200 -0.0098 0.0121 1393 HIS 91 NE2 -0.0242 -0.0113 0.0207 1394 HIS 91 HE2 -0.0259 -0.0120 0.0236 1395 HIS 91 ND1 -0.0206 -0.0092 0.0183 1396 HIS 91 HD1 -0.0194 -0.0083 0.0189 1397 HIS 91 CE1 -0.0231 -0.0101 0.0233 1398 HIS 91 HE1 -0.0242 -0.0099 0.0290 1399 HIS 91 C -0.0081 -0.0034 0.0003 1400 HIS 91 O -0.0046 -0.0017 -0.0041 1401 TYR 92 N -0.0098 -0.0049 0.0001 1402 TYR 92 HN -0.0105 -0.0044 -0.0002 1403 TYR 92 CA -0.0088 -0.0051 -0.0017 1404 TYR 92 HA -0.0079 -0.0057 -0.0012 1405 TYR 92 CB -0.0077 -0.0055 -0.0031 1406 TYR 92 HB1 -0.0071 -0.0055 -0.0047 1407 TYR 92 HB2 -0.0086 -0.0049 -0.0034 1408 TYR 92 CG -0.0060 -0.0067 -0.0020 1409 TYR 92 CD1 -0.0062 -0.0069 -0.0005 1410 TYR 92 HD1 -0.0076 -0.0062 -0.0000 1411 TYR 92 CE1 -0.0046 -0.0080 0.0005 1412 TYR 92 HE1 -0.0048 -0.0082 0.0017 1413 TYR 92 CZ -0.0029 -0.0089 -0.0001 1414 TYR 92 OH -0.0013 -0.0101 0.0010 1415 TYR 92 HH -0.0003 -0.0106 0.0005 1416 TYR 92 CD2 -0.0042 -0.0076 -0.0027 1417 TYR 92 HD2 -0.0041 -0.0075 -0.0039 1418 TYR 92 CE2 -0.0027 -0.0087 -0.0017 1419 TYR 92 HE2 -0.0013 -0.0094 -0.0022 1420 TYR 92 C -0.0101 -0.0040 -0.0031 1421 TYR 92 O -0.0116 -0.0031 -0.0036 1422 ILE 93 N -0.0069 -0.0039 -0.0028 1423 ILE 93 HN -0.0072 -0.0049 -0.0026 1424 ILE 93 CA -0.0062 -0.0040 -0.0017 1425 ILE 93 HA -0.0055 -0.0027 -0.0016 1426 ILE 93 CB -0.0057 -0.0050 -0.0001 1427 ILE 93 HB -0.0064 -0.0063 -0.0003 1428 ILE 93 CG2 -0.0051 -0.0044 0.0003 1429 ILE 93 HG21 -0.0047 -0.0052 0.0015 1430 ILE 93 HG22 -0.0044 -0.0031 0.0004 1431 ILE 93 HG23 -0.0057 -0.0046 -0.0005 1432 ILE 93 CG1 -0.0048 -0.0051 0.0011 1433 ILE 93 HG11 -0.0041 -0.0038 0.0014 1434 ILE 93 HG12 -0.0052 -0.0053 0.0007 1435 ILE 93 CD -0.0045 -0.0064 0.0026 1436 ILE 93 HD1 -0.0053 -0.0076 0.0023 1437 ILE 93 HD2 -0.0040 -0.0064 0.0034 1438 ILE 93 HD3 -0.0041 -0.0063 0.0031 1439 ILE 93 C -0.0068 -0.0045 -0.0023 1440 ILE 93 O -0.0077 -0.0059 -0.0026 1441 SER 94 N -0.0098 -0.0001 -0.0001 1442 SER 94 HN -0.0086 0.0016 0.0008 1443 SER 94 CA -0.0107 -0.0001 -0.0019 1444 SER 94 HA -0.0120 -0.0020 -0.0029 1445 SER 94 CB -0.0107 0.0026 -0.0041 1446 SER 94 HB1 -0.0095 0.0045 -0.0033 1447 SER 94 HB2 -0.0110 0.0028 -0.0050 1448 SER 94 OG -0.0119 0.0023 -0.0064 1449 SER 94 HG1 -0.0115 0.0025 -0.0058 1450 SER 94 C -0.0100 -0.0002 -0.0004 1451 SER 94 O -0.0085 0.0014 0.0012 1452 ALA 95 N -0.0047 0.0017 0.0058 1453 ALA 95 HN -0.0052 0.0009 0.0050 1454 ALA 95 CA -0.0045 0.0014 0.0060 1455 ALA 95 HA -0.0038 0.0021 0.0071 1456 ALA 95 CB -0.0045 -0.0007 0.0063 1457 ALA 95 HB1 -0.0052 -0.0015 0.0053 1458 ALA 95 HB2 -0.0044 -0.0010 0.0066 1459 ALA 95 HB3 -0.0039 -0.0012 0.0074 1460 ALA 95 C -0.0053 0.0021 0.0046 1461 ALA 95 O -0.0062 0.0016 0.0033 1462 ASP 96 N -0.0087 0.0019 0.0061 1463 ASP 96 HN -0.0083 0.0019 0.0063 1464 ASP 96 CA -0.0098 0.0016 0.0056 1465 ASP 96 HA -0.0104 0.0020 0.0057 1466 ASP 96 CB -0.0104 0.0019 0.0057 1467 ASP 96 HB1 -0.0113 0.0018 0.0053 1468 ASP 96 HB2 -0.0099 0.0016 0.0056 1469 ASP 96 CG -0.0106 0.0030 0.0065 1470 ASP 96 OD1 -0.0109 0.0033 0.0067 1471 ASP 96 OD2 -0.0104 0.0035 0.0070 1472 ASP 96 C -0.0097 0.0006 0.0047 1473 ASP 96 O -0.0087 0.0000 0.0046 1474 HIS 97 N -0.0122 0.0043 0.0033 1475 HIS 97 HN -0.0146 0.0059 0.0033 1476 HIS 97 CA -0.0121 0.0009 0.0009 1477 HIS 97 HA -0.0103 -0.0006 0.0008 1478 HIS 97 CB -0.0160 0.0002 -0.0014 1479 HIS 97 HB1 -0.0158 -0.0025 -0.0032 1480 HIS 97 HB2 -0.0179 0.0016 -0.0013 1481 HIS 97 CD2 -0.0168 -0.0005 -0.0023 1482 HIS 97 HD2 -0.0150 -0.0029 -0.0031 1483 HIS 97 CG -0.0175 0.0012 -0.0014 1484 HIS 97 NE2 -0.0190 0.0015 -0.0019 1485 HIS 97 HE2 -0.0187 0.0012 -0.0020 1486 HIS 97 ND1 -0.0200 0.0041 -0.0005 1487 HIS 97 HD1 -0.0210 0.0058 0.0002 1488 HIS 97 CE1 -0.0208 0.0043 -0.0009 1489 HIS 97 HE1 -0.0227 0.0063 -0.0003 1490 HIS 97 C -0.0108 -0.0005 0.0006 1491 HIS 97 O -0.0095 -0.0035 -0.0008 1492 HIS 98 N -0.0111 -0.0020 0.0055 1493 HIS 98 HN -0.0126 -0.0015 0.0092 1494 HIS 98 CA -0.0140 -0.0014 0.0033 1495 HIS 98 HA -0.0108 -0.0023 0.0016 1496 HIS 98 CB -0.0183 -0.0005 -0.0015 1497 HIS 98 HB1 -0.0215 0.0004 0.0002 1498 HIS 98 HB2 -0.0162 -0.0012 -0.0051 1499 HIS 98 CD2 -0.0269 0.0016 -0.0044 1500 HIS 98 HD2 -0.0305 0.0026 -0.0032 1501 HIS 98 CG -0.0213 0.0002 -0.0039 1502 HIS 98 NE2 -0.0271 0.0015 -0.0070 1503 HIS 98 HE2 -0.0306 0.0024 -0.0080 1504 HIS 98 ND1 -0.0182 -0.0007 -0.0060 1505 HIS 98 HD1 -0.0140 -0.0018 -0.0061 1506 HIS 98 CE1 -0.0218 0.0001 -0.0078 1507 HIS 98 HE1 -0.0206 -0.0003 -0.0099 1508 HIS 98 C -0.0168 -0.0005 0.0081 1509 HIS 98 O -0.0182 0.0001 0.0125 1510 GLY 99 N -0.0084 -0.0027 0.0085 1511 GLY 99 HN -0.0078 -0.0039 0.0070 1512 GLY 99 CA -0.0083 -0.0014 0.0107 1513 GLY 99 HA1 -0.0102 -0.0002 0.0114 1514 GLY 99 HA2 -0.0080 -0.0020 0.0100 1515 GLY 99 C -0.0059 -0.0009 0.0129 1516 GLY 99 O -0.0039 -0.0018 0.0127 1517 HIS 100 N -0.0008 -0.0079 0.0190 1518 HIS 100 HN 0.0012 -0.0097 0.0188 1519 HIS 100 CA -0.0007 -0.0046 0.0157 1520 HIS 100 HA -0.0005 -0.0043 0.0153 1521 HIS 100 CB 0.0027 -0.0047 0.0126 1522 HIS 100 HB1 0.0029 -0.0023 0.0101 1523 HIS 100 HB2 0.0026 -0.0051 0.0130 1524 HIS 100 CD2 0.0074 -0.0087 0.0120 1525 HIS 100 HD2 0.0061 -0.0075 0.0121 1526 HIS 100 CG 0.0061 -0.0078 0.0122 1527 HIS 100 NE2 0.0108 -0.0115 0.0113 1528 HIS 100 HE2 0.0126 -0.0127 0.0108 1529 HIS 100 ND1 0.0087 -0.0099 0.0118 1530 HIS 100 HD1 0.0085 -0.0098 0.0119 1531 HIS 100 CE1 0.0115 -0.0121 0.0113 1532 HIS 100 HE1 0.0140 -0.0141 0.0108 1533 HIS 100 C -0.0038 -0.0011 0.0153 1534 HIS 100 O -0.0049 -0.0007 0.0160 1535 VAL 101 N -0.0016 -0.0013 0.0128 1536 VAL 101 HN -0.0016 -0.0016 0.0134 1537 VAL 101 CA -0.0023 -0.0015 0.0120 1538 VAL 101 HA -0.0027 -0.0016 0.0115 1539 VAL 101 CB -0.0029 -0.0022 0.0125 1540 VAL 101 HB -0.0025 -0.0021 0.0130 1541 VAL 101 CG1 -0.0035 -0.0024 0.0117 1542 VAL 101 HG11 -0.0032 -0.0020 0.0113 1543 VAL 101 HG12 -0.0040 -0.0025 0.0111 1544 VAL 101 HG13 -0.0039 -0.0029 0.0121 1545 VAL 101 CG2 -0.0033 -0.0028 0.0130 1546 VAL 101 HG21 -0.0037 -0.0029 0.0124 1547 VAL 101 HG22 -0.0029 -0.0027 0.0135 1548 VAL 101 HG23 -0.0038 -0.0034 0.0133 1549 VAL 101 C -0.0019 -0.0008 0.0113 1550 VAL 101 O -0.0012 -0.0004 0.0116 1551 SER 102 N -0.0075 0.0000 0.0055 1552 SER 102 HN -0.0099 -0.0015 0.0045 1553 SER 102 CA -0.0065 0.0034 0.0033 1554 SER 102 HA -0.0040 0.0044 0.0048 1555 SER 102 CB -0.0063 0.0059 0.0010 1556 SER 102 HB1 -0.0047 0.0059 0.0027 1557 SER 102 HB2 -0.0050 0.0086 -0.0002 1558 SER 102 OG -0.0094 0.0052 -0.0014 1559 SER 102 HG1 -0.0099 0.0036 -0.0004 1560 SER 102 C -0.0087 0.0032 0.0012 1561 SER 102 O -0.0099 0.0008 0.0023 1562 THR 103 N -0.0135 0.0043 -0.0048 1563 THR 103 HN -0.0131 0.0063 -0.0058 1564 THR 103 CA -0.0145 0.0038 -0.0062 1565 THR 103 HA -0.0158 0.0013 -0.0064 1566 THR 103 CB -0.0132 0.0046 -0.0044 1567 THR 103 HB -0.0125 0.0032 -0.0020 1568 THR 103 OG1 -0.0142 0.0038 -0.0057 1569 THR 103 HG1 -0.0133 0.0038 -0.0041 1570 THR 103 CG2 -0.0114 0.0082 -0.0043 1571 THR 103 HG21 -0.0104 0.0087 -0.0028 1572 THR 103 HG22 -0.0105 0.0090 -0.0033 1573 THR 103 HG23 -0.0120 0.0097 -0.0067 1574 THR 103 C -0.0154 0.0058 -0.0095 1575 THR 103 O -0.0145 0.0084 -0.0101 1576 LYS 104 N -0.0188 0.0075 -0.0055 1577 LYS 104 HN -0.0180 0.0062 -0.0052 1578 LYS 104 CA -0.0179 0.0070 -0.0060 1579 LYS 104 HA -0.0193 0.0076 -0.0049 1580 LYS 104 CB -0.0166 0.0084 -0.0088 1581 LYS 104 HB1 -0.0179 0.0105 -0.0093 1582 LYS 104 HB2 -0.0162 0.0082 -0.0090 1583 LYS 104 CG -0.0144 0.0078 -0.0107 1584 LYS 104 HG1 -0.0130 0.0059 -0.0105 1585 LYS 104 HG2 -0.0147 0.0077 -0.0102 1586 LYS 104 CD -0.0136 0.0098 -0.0134 1587 LYS 104 HD1 -0.0149 0.0116 -0.0137 1588 LYS 104 HD2 -0.0135 0.0100 -0.0137 1589 LYS 104 CE -0.0112 0.0090 -0.0153 1590 LYS 104 HE1 -0.0099 0.0070 -0.0150 1591 LYS 104 HE2 -0.0113 0.0088 -0.0151 1592 LYS 104 NZ -0.0103 0.0107 -0.0180 1593 LYS 104 HZ1 -0.0085 0.0096 -0.0190 1594 LYS 104 HZ2 -0.0108 0.0116 -0.0182 1595 LYS 104 HZ3 -0.0107 0.0122 -0.0188 1596 LYS 104 C -0.0163 0.0041 -0.0050 1597 LYS 104 O -0.0155 0.0026 -0.0045 1598 GLU 105 N -0.0325 0.0051 -0.0026 1599 GLU 105 HN -0.0425 0.0070 -0.0023 1600 GLU 105 CA -0.0196 -0.0023 0.0103 1601 GLU 105 HA -0.0142 -0.0049 0.0143 1602 GLU 105 CB -0.0281 -0.0068 0.0266 1603 GLU 105 HB1 -0.0337 -0.0043 0.0229 1604 GLU 105 HB2 -0.0397 -0.0066 0.0320 1605 GLU 105 CG -0.0148 -0.0149 0.0409 1606 GLU 105 HG1 -0.0088 -0.0174 0.0444 1607 GLU 105 HG2 -0.0036 -0.0155 0.0367 1608 GLU 105 CD -0.0243 -0.0192 0.0573 1609 GLU 105 OE1 -0.0300 -0.0225 0.0691 1610 GLU 105 OE2 -0.0257 -0.0193 0.0582 1611 GLU 105 C -0.0039 -0.0023 0.0020 1612 GLU 105 O -0.0068 0.0017 -0.0071 1613 HIS 106 N -0.0058 -0.0166 0.0020 1614 HIS 106 HN -0.0156 -0.0239 0.0053 1615 HIS 106 CA 0.0063 -0.0172 -0.0027 1616 HIS 106 HA 0.0034 -0.0289 -0.0024 1617 HIS 106 CB 0.0239 -0.0190 -0.0097 1618 HIS 106 HB1 0.0318 -0.0206 -0.0129 1619 HIS 106 HB2 0.0282 -0.0075 -0.0106 1620 HIS 106 CD2 0.0304 -0.0357 -0.0133 1621 HIS 106 HD2 0.0337 -0.0258 -0.0139 1622 HIS 106 CG 0.0259 -0.0344 -0.0115 1623 HIS 106 NE2 0.0291 -0.0528 -0.0141 1624 HIS 106 HE2 0.0288 -0.0577 -0.0143 1625 HIS 106 ND1 0.0224 -0.0505 -0.0113 1626 HIS 106 HD1 0.0190 -0.0534 -0.0101 1627 HIS 106 CE1 0.0244 -0.0612 -0.0128 1628 HIS 106 HE1 0.0220 -0.0749 -0.0128 1629 HIS 106 C 0.0053 -0.0034 -0.0014 1630 HIS 106 O 0.0025 0.0115 0.0008 1631 HIS 107 N 0.0030 -0.0095 -0.0047 1632 HIS 107 HN 0.0035 -0.0114 -0.0046 1633 HIS 107 CA 0.0033 -0.0089 -0.0051 1634 HIS 107 HA 0.0019 -0.0079 -0.0041 1635 HIS 107 CB 0.0039 -0.0114 -0.0051 1636 HIS 107 HB1 0.0052 -0.0126 -0.0061 1637 HIS 107 HB2 0.0028 -0.0126 -0.0036 1638 HIS 107 CD2 0.0063 -0.0110 -0.0076 1639 HIS 107 HD2 0.0077 -0.0115 -0.0089 1640 HIS 107 CG 0.0045 -0.0109 -0.0058 1641 HIS 107 NE2 0.0060 -0.0103 -0.0076 1642 HIS 107 HE2 0.0070 -0.0100 -0.0087 1643 HIS 107 ND1 0.0031 -0.0102 -0.0047 1644 HIS 107 HD1 0.0017 -0.0100 -0.0033 1645 HIS 107 CE1 0.0041 -0.0098 -0.0058 1646 HIS 107 HE1 0.0035 -0.0091 -0.0053 1647 HIS 107 C 0.0046 -0.0071 -0.0071 1648 HIS 107 O 0.0061 -0.0073 -0.0085 1649 ASP 108 N 0.0028 -0.0087 -0.0097 1650 ASP 108 HN 0.0017 -0.0088 -0.0077 1651 ASP 108 CA 0.0037 -0.0064 -0.0127 1652 ASP 108 HA 0.0053 -0.0076 -0.0148 1653 ASP 108 CB 0.0024 -0.0026 -0.0126 1654 ASP 108 HB1 0.0009 -0.0012 -0.0107 1655 ASP 108 HB2 0.0022 -0.0031 -0.0118 1656 ASP 108 CG 0.0035 -0.0001 -0.0159 1657 ASP 108 OD1 0.0051 -0.0008 -0.0183 1658 ASP 108 OD2 0.0026 0.0028 -0.0159 1659 ASP 108 C 0.0038 -0.0061 -0.0129 1660 ASP 108 O 0.0028 -0.0072 -0.0105 1661 HIS 109 N 0.0039 -0.0078 -0.0065 1662 HIS 109 HN 0.0053 -0.0078 -0.0069 1663 HIS 109 CA 0.0038 -0.0045 -0.0081 1664 HIS 109 HA 0.0034 -0.0053 -0.0076 1665 HIS 109 CB 0.0076 -0.0026 -0.0101 1666 HIS 109 HB1 0.0071 0.0002 -0.0114 1667 HIS 109 HB2 0.0086 -0.0026 -0.0104 1668 HIS 109 CD2 0.0143 -0.0066 -0.0101 1669 HIS 109 HD2 0.0158 -0.0070 -0.0103 1670 HIS 109 CG 0.0107 -0.0047 -0.0100 1671 HIS 109 NE2 0.0161 -0.0080 -0.0099 1672 HIS 109 HE2 0.0187 -0.0095 -0.0100 1673 HIS 109 ND1 0.0103 -0.0050 -0.0097 1674 HIS 109 HD1 0.0079 -0.0040 -0.0095 1675 HIS 109 CE1 0.0136 -0.0070 -0.0097 1676 HIS 109 HE1 0.0140 -0.0078 -0.0094 1677 HIS 109 C 0.0001 -0.0017 -0.0084 1678 HIS 109 O -0.0012 0.0005 -0.0091 1679 ASP 110 N -0.0052 -0.0033 -0.0099 1680 ASP 110 HN -0.0060 -0.0021 -0.0106 1681 ASP 110 CA -0.0058 -0.0015 -0.0081 1682 ASP 110 HA -0.0059 -0.0017 -0.0095 1683 ASP 110 CB -0.0075 0.0019 -0.0077 1684 ASP 110 HB1 -0.0078 0.0032 -0.0060 1685 ASP 110 HB2 -0.0073 0.0021 -0.0065 1686 ASP 110 CG -0.0091 0.0034 -0.0107 1687 ASP 110 OD1 -0.0090 0.0021 -0.0134 1688 ASP 110 OD2 -0.0104 0.0061 -0.0103 1689 ASP 110 C -0.0045 -0.0022 -0.0047 1690 ASP 110 O -0.0045 -0.0015 -0.0032 1691 THR 111 N -0.0039 -0.0039 -0.0083 1692 THR 111 HN -0.0035 -0.0045 -0.0092 1693 THR 111 CA -0.0037 -0.0047 -0.0059 1694 THR 111 HA -0.0042 -0.0037 -0.0050 1695 THR 111 CB -0.0038 -0.0046 -0.0046 1696 THR 111 HB -0.0038 -0.0049 -0.0027 1697 THR 111 OG1 -0.0030 -0.0062 -0.0053 1698 THR 111 HG1 -0.0025 -0.0075 -0.0047 1699 THR 111 CG2 -0.0048 -0.0025 -0.0050 1700 THR 111 HG21 -0.0048 -0.0021 -0.0068 1701 THR 111 HG22 -0.0049 -0.0024 -0.0040 1702 THR 111 HG23 -0.0054 -0.0012 -0.0044 1703 THR 111 C -0.0027 -0.0069 -0.0058 1704 THR 111 O -0.0023 -0.0080 -0.0040 1705 THR 112 N 0.0027 -0.0077 -0.0020 1706 THR 112 HN 0.0032 -0.0073 -0.0021 1707 THR 112 CA 0.0023 -0.0081 -0.0019 1708 THR 112 HA 0.0018 -0.0085 -0.0017 1709 THR 112 CB 0.0027 -0.0086 -0.0025 1710 THR 112 HB 0.0033 -0.0081 -0.0027 1711 THR 112 OG1 0.0029 -0.0092 -0.0030 1712 THR 112 HG1 0.0032 -0.0090 -0.0031 1713 THR 112 CG2 0.0023 -0.0090 -0.0024 1714 THR 112 HG21 0.0017 -0.0094 -0.0022 1715 THR 112 HG22 0.0026 -0.0094 -0.0029 1716 THR 112 HG23 0.0022 -0.0085 -0.0021 1717 THR 112 C 0.0022 -0.0074 -0.0014 1718 THR 112 O 0.0028 -0.0068 -0.0015 1719 PHE 113 N 0.0050 -0.0084 0.0018 1720 PHE 113 HN 0.0053 -0.0087 0.0023 1721 PHE 113 CA 0.0049 -0.0080 0.0011 1722 PHE 113 HA 0.0047 -0.0077 0.0005 1723 PHE 113 CB 0.0042 -0.0078 0.0015 1724 PHE 113 HB1 0.0040 -0.0075 0.0010 1725 PHE 113 HB2 0.0044 -0.0081 0.0020 1726 PHE 113 CG 0.0033 -0.0075 0.0020 1727 PHE 113 CD1 0.0030 -0.0077 0.0029 1728 PHE 113 HD1 0.0033 -0.0080 0.0033 1729 PHE 113 CE1 0.0022 -0.0074 0.0034 1730 PHE 113 HE1 0.0019 -0.0076 0.0041 1731 PHE 113 CZ 0.0018 -0.0070 0.0029 1732 PHE 113 HZ 0.0012 -0.0068 0.0032 1733 PHE 113 CD2 0.0029 -0.0071 0.0015 1734 PHE 113 HD2 0.0032 -0.0069 0.0008 1735 PHE 113 CE2 0.0022 -0.0068 0.0020 1736 PHE 113 HE2 0.0019 -0.0065 0.0016 1737 PHE 113 C 0.0057 -0.0084 0.0008 1738 PHE 113 O 0.0063 -0.0089 0.0012 1739 GLU 114 N 0.0075 -0.0070 0.0040 1740 GLU 114 HN 0.0086 -0.0087 0.0046 1741 GLU 114 CA 0.0059 -0.0054 0.0046 1742 GLU 114 HA 0.0051 -0.0037 0.0032 1743 GLU 114 CB 0.0045 -0.0052 0.0075 1744 GLU 114 HB1 0.0033 -0.0039 0.0080 1745 GLU 114 HB2 0.0053 -0.0069 0.0089 1746 GLU 114 CG 0.0037 -0.0045 0.0081 1747 GLU 114 HG1 0.0048 -0.0058 0.0080 1748 GLU 114 HG2 0.0030 -0.0029 0.0066 1749 GLU 114 CD 0.0021 -0.0040 0.0109 1750 GLU 114 OE1 0.0011 -0.0030 0.0114 1751 GLU 114 OE2 0.0019 -0.0046 0.0125 1752 GLU 114 C 0.0066 -0.0061 0.0043 1753 GLU 114 O 0.0082 -0.0081 0.0043 1754 GLU 115 N 0.0056 -0.0021 0.0034 1755 GLU 115 HN 0.0042 -0.0011 0.0029 1756 GLU 115 CA 0.0046 -0.0010 0.0041 1757 GLU 115 HA 0.0051 -0.0020 0.0024 1758 GLU 115 CB 0.0015 0.0012 0.0037 1759 GLU 115 HB1 0.0007 0.0021 0.0046 1760 GLU 115 HB2 0.0010 0.0021 0.0052 1761 GLU 115 CG 0.0002 0.0011 0.0002 1762 GLU 115 HG1 0.0009 0.0002 -0.0009 1763 GLU 115 HG2 0.0006 0.0004 -0.0012 1764 GLU 115 CD -0.0028 0.0033 -0.0001 1765 GLU 115 OE1 -0.0040 0.0047 0.0012 1766 GLU 115 OE2 -0.0040 0.0037 -0.0018 1767 GLU 115 C 0.0058 -0.0009 0.0074 1768 GLU 115 O 0.0067 -0.0008 0.0098 1769 ILE 116 N 0.0102 -0.0014 0.0055 1770 ILE 116 HN 0.0097 -0.0015 0.0046 1771 ILE 116 CA 0.0105 -0.0009 0.0064 1772 ILE 116 HA 0.0111 -0.0009 0.0073 1773 ILE 116 CB 0.0108 -0.0017 0.0060 1774 ILE 116 HB 0.0102 -0.0019 0.0050 1775 ILE 116 CG2 0.0118 -0.0030 0.0061 1776 ILE 116 HG21 0.0117 -0.0034 0.0056 1777 ILE 116 HG22 0.0120 -0.0037 0.0057 1778 ILE 116 HG23 0.0124 -0.0029 0.0071 1779 ILE 116 CG1 0.0109 -0.0012 0.0068 1780 ILE 116 HG11 0.0115 -0.0011 0.0078 1781 ILE 116 HG12 0.0102 -0.0003 0.0067 1782 ILE 116 CD 0.0112 -0.0020 0.0064 1783 ILE 116 HD1 0.0107 -0.0021 0.0053 1784 ILE 116 HD2 0.0113 -0.0015 0.0069 1785 ILE 116 HD3 0.0120 -0.0029 0.0065 1786 ILE 116 C 0.0095 0.0004 0.0064 1787 ILE 116 O 0.0087 0.0006 0.0054 1788 ILE 117 N 0.0028 -0.0053 0.0230 1789 ILE 117 HN 0.0053 -0.0101 0.0329 1790 ILE 117 CA -0.0077 0.0044 0.0271 1791 ILE 117 HA -0.0122 0.0114 0.0162 1792 ILE 117 CB -0.0168 0.0103 0.0414 1793 ILE 117 HB -0.0121 0.0031 0.0522 1794 ILE 117 CG2 -0.0268 0.0189 0.0478 1795 ILE 117 HG21 -0.0335 0.0235 0.0576 1796 ILE 117 HG22 -0.0230 0.0138 0.0534 1797 ILE 117 HG23 -0.0314 0.0260 0.0375 1798 ILE 117 CG1 -0.0227 0.0175 0.0358 1799 ILE 117 HG11 -0.0233 0.0212 0.0223 1800 ILE 117 HG12 -0.0321 0.0255 0.0426 1801 ILE 117 CD -0.0164 0.0103 0.0397 1802 ILE 117 HD1 -0.0071 0.0025 0.0326 1803 ILE 117 HD2 -0.0160 0.0068 0.0533 1804 ILE 117 HD3 -0.0215 0.0163 0.0361 1805 ILE 117 C -0.0037 -0.0004 0.0304 1806 ILE 117 O 0.0040 -0.0102 0.0392 1807 ILE 118 N 0.0040 0.0006 0.0071 1808 ILE 118 HN 0.0084 0.0085 0.0086 1809 ILE 118 CA 0.0138 -0.0250 -0.0150 1810 ILE 118 HA 0.0049 -0.0152 -0.0029 1811 ILE 118 CB 0.0195 -0.0026 -0.0059 1812 ILE 118 HB 0.0252 0.0048 -0.0055 1813 ILE 118 CG2 0.0256 -0.0114 -0.0154 1814 ILE 118 HG21 0.0324 -0.0079 -0.0182 1815 ILE 118 HG22 0.0290 -0.0136 -0.0191 1816 ILE 118 HG23 0.0202 -0.0192 -0.0162 1817 ILE 118 CG1 0.0165 0.0019 -0.0010 1818 ILE 118 HG11 0.0238 0.0053 -0.0043 1819 ILE 118 HG12 0.0135 0.0092 0.0055 1820 ILE 118 CD 0.0081 -0.0066 -0.0001 1821 ILE 118 HD1 0.0062 -0.0026 0.0036 1822 ILE 118 HD2 0.0110 -0.0139 -0.0065 1823 ILE 118 HD3 0.0005 -0.0100 0.0033 1824 ILE 118 C 0.0135 -0.0101 -0.0060 1825 ILE 118 OT1 0.0181 -0.0026 -0.0049 1826 ILE 118 OT2 0.0084 -0.0026 0.0021