1 ASN 3 N 0.0178 0.0052 0.0048 2 ASN 3 HN 0.0134 0.0065 0.0059 3 ASN 3 CA 0.0147 0.0022 0.0013 4 ASN 3 HA 0.0196 -0.0007 -0.0015 5 ASN 3 CB 0.0070 -0.0012 -0.0030 6 ASN 3 HB1 0.0046 -0.0034 -0.0057 7 ASN 3 HB2 0.0020 0.0017 -0.0003 8 ASN 3 CG 0.0095 -0.0057 -0.0078 9 ASN 3 OD1 0.0125 -0.0103 -0.0126 10 ASN 3 ND2 0.0078 -0.0045 -0.0066 11 ASN 3 HD21 0.0096 -0.0074 -0.0096 12 ASN 3 HD22 0.0064 -0.0004 -0.0022 13 ASN 3 C 0.0126 0.0061 0.0054 14 ASN 3 O 0.0128 0.0113 0.0110 15 ARG 4 N 0.0005 0.0139 0.0177 16 ARG 4 HN 0.0003 0.0153 0.0227 17 ARG 4 CA 0.0050 0.0061 0.0091 18 ARG 4 HA 0.0039 0.0060 0.0032 19 ARG 4 CB 0.0035 0.0063 0.0025 20 ARG 4 HB1 0.0063 0.0009 -0.0049 21 ARG 4 HB2 0.0057 0.0049 0.0080 22 ARG 4 CG -0.0045 0.0154 -0.0022 23 ARG 4 HG1 -0.0047 0.0144 -0.0069 24 ARG 4 HG2 -0.0073 0.0207 0.0051 25 ARG 4 CD -0.0085 0.0186 -0.0098 26 ARG 4 HD1 -0.0086 0.0199 -0.0051 27 ARG 4 HD2 -0.0060 0.0135 -0.0173 28 ARG 4 NE -0.0160 0.0272 -0.0138 29 ARG 4 HE -0.0167 0.0282 -0.0134 30 ARG 4 CZ -0.0218 0.0338 -0.0169 31 ARG 4 NH1 -0.0217 0.0336 -0.0171 32 ARG 4 HH11 -0.0172 0.0288 -0.0133 33 ARG 4 HH12 -0.0262 0.0391 -0.0183 34 ARG 4 NH2 -0.0281 0.0411 -0.0200 35 ARG 4 HH21 -0.0325 0.0461 -0.0223 36 ARG 4 HH22 -0.0283 0.0415 -0.0195 37 ARG 4 C 0.0130 -0.0030 0.0140 38 ARG 4 O 0.0174 -0.0101 0.0080 39 ALA 5 N 0.0030 -0.0063 0.0038 40 ALA 5 HN 0.0039 -0.0071 0.0029 41 ALA 5 CA -0.0003 -0.0068 0.0034 42 ALA 5 HA -0.0009 -0.0061 0.0043 43 ALA 5 CB -0.0008 -0.0091 0.0007 44 ALA 5 HB1 -0.0034 -0.0095 0.0003 45 ALA 5 HB2 0.0006 -0.0096 -0.0001 46 ALA 5 HB3 -0.0001 -0.0099 -0.0003 47 ALA 5 C -0.0023 -0.0059 0.0045 48 ALA 5 O -0.0014 -0.0058 0.0046 49 PHE 6 N 0.0012 -0.0031 0.0064 50 PHE 6 HN 0.0012 -0.0022 0.0070 51 PHE 6 CA -0.0014 -0.0014 0.0059 52 PHE 6 HA -0.0014 -0.0028 0.0050 53 PHE 6 CB -0.0010 0.0020 0.0082 54 PHE 6 HB1 -0.0033 0.0036 0.0078 55 PHE 6 HB2 -0.0003 0.0033 0.0094 56 PHE 6 CG 0.0016 0.0015 0.0095 57 PHE 6 CD1 0.0049 0.0007 0.0110 58 PHE 6 HD1 0.0057 0.0004 0.0113 59 PHE 6 CE1 0.0073 -0.0001 0.0120 60 PHE 6 HE1 0.0099 -0.0008 0.0131 61 PHE 6 CZ 0.0064 0.0001 0.0115 62 PHE 6 HZ 0.0083 -0.0005 0.0123 63 PHE 6 CD2 0.0007 0.0018 0.0091 64 PHE 6 HD2 -0.0018 0.0025 0.0080 65 PHE 6 CE2 0.0031 0.0011 0.0101 66 PHE 6 HE2 0.0024 0.0013 0.0098 67 PHE 6 C -0.0048 -0.0010 0.0040 68 PHE 6 O -0.0054 -0.0008 0.0038 69 LYS 7 N -0.0054 -0.0007 0.0053 70 LYS 7 HN -0.0050 -0.0010 0.0055 71 LYS 7 CA -0.0107 -0.0003 0.0023 72 LYS 7 HA -0.0108 0.0004 0.0025 73 LYS 7 CB -0.0128 -0.0058 -0.0014 74 LYS 7 HB1 -0.0105 -0.0092 -0.0014 75 LYS 7 HB2 -0.0168 -0.0052 -0.0036 76 LYS 7 CG -0.0127 -0.0077 -0.0021 77 LYS 7 HG1 -0.0141 -0.0040 -0.0014 78 LYS 7 HG2 -0.0086 -0.0095 -0.0004 79 LYS 7 CD -0.0162 -0.0120 -0.0061 80 LYS 7 HD1 -0.0146 -0.0160 -0.0068 81 LYS 7 HD2 -0.0200 -0.0102 -0.0077 82 LYS 7 CE -0.0175 -0.0128 -0.0073 83 LYS 7 HE1 -0.0208 -0.0151 -0.0102 84 LYS 7 HE2 -0.0188 -0.0086 -0.0063 85 LYS 7 NZ -0.0131 -0.0160 -0.0059 86 LYS 7 HZ1 -0.0126 -0.0202 -0.0075 87 LYS 7 HZ2 -0.0096 -0.0148 -0.0033 88 LYS 7 HZ3 -0.0138 -0.0153 -0.0061 89 LYS 7 C -0.0145 0.0046 0.0020 90 LYS 7 O -0.0137 0.0068 0.0034 91 SER 8 N -0.0100 0.0044 0.0047 92 SER 8 HN -0.0099 0.0035 0.0049 93 SER 8 CA -0.0111 0.0060 0.0043 94 SER 8 HA -0.0115 0.0066 0.0041 95 SER 8 CB -0.0100 0.0074 0.0045 96 SER 8 HB1 -0.0088 0.0079 0.0049 97 SER 8 HB2 -0.0108 0.0087 0.0041 98 SER 8 OG -0.0094 0.0067 0.0047 99 SER 8 HG1 -0.0087 0.0057 0.0051 100 SER 8 C -0.0127 0.0054 0.0038 101 SER 8 O -0.0128 0.0039 0.0039 102 HIS 9 N -0.0147 0.0007 0.0103 103 HIS 9 HN -0.0149 0.0015 0.0080 104 HIS 9 CA -0.0147 0.0008 0.0100 105 HIS 9 HA -0.0156 0.0015 0.0072 106 HIS 9 CB -0.0109 0.0022 0.0108 107 HIS 9 HB1 -0.0109 0.0023 0.0105 108 HIS 9 HB2 -0.0097 0.0016 0.0135 109 HIS 9 CD2 -0.0060 0.0052 0.0086 110 HIS 9 HD2 -0.0047 0.0049 0.0109 111 HIS 9 CG -0.0087 0.0042 0.0082 112 HIS 9 NE2 -0.0052 0.0069 0.0051 113 HIS 9 HE2 -0.0034 0.0080 0.0044 114 HIS 9 ND1 -0.0096 0.0052 0.0047 115 HIS 9 HD1 -0.0115 0.0047 0.0037 116 HIS 9 CE1 -0.0074 0.0068 0.0029 117 HIS 9 HE1 -0.0074 0.0080 0.0000 118 HIS 9 C -0.0174 -0.0011 0.0119 119 HIS 9 O -0.0206 -0.0022 0.0110 120 HIS 10 N -0.0215 -0.0078 0.0176 121 HIS 10 HN -0.0350 -0.0025 0.0181 122 HIS 10 CA -0.0084 0.0021 0.0027 123 HIS 10 HA 0.0071 -0.0049 0.0029 124 HIS 10 CB -0.0102 0.0150 -0.0089 125 HIS 10 HB1 0.0006 0.0220 -0.0200 126 HIS 10 HB2 -0.0256 0.0231 -0.0102 127 HIS 10 CD2 -0.0186 0.0111 -0.0016 128 HIS 10 HD2 -0.0345 0.0170 -0.0007 129 HIS 10 CG -0.0063 0.0087 -0.0046 130 HIS 10 NE2 -0.0066 0.0049 -0.0008 131 HIS 10 HE2 -0.0109 0.0051 0.0008 132 HIS 10 ND1 0.0131 0.0014 -0.0056 133 HIS 10 HD1 0.0253 -0.0016 -0.0078 134 HIS 10 CE1 0.0123 -0.0008 -0.0032 135 HIS 10 HE1 0.0253 -0.0062 -0.0035 136 HIS 10 C -0.0141 0.0110 -0.0035 137 HIS 10 O -0.0064 0.0216 -0.0168 138 GLY 11 N -0.0242 0.0032 -0.0044 139 GLY 11 HN -0.0245 0.0043 -0.0021 140 GLY 11 CA -0.0214 0.0023 -0.0072 141 GLY 11 HA1 -0.0214 0.0011 -0.0095 142 GLY 11 HA2 -0.0186 0.0032 -0.0061 143 GLY 11 C -0.0222 0.0016 -0.0084 144 GLY 11 O -0.0199 0.0009 -0.0106 145 HIS 12 N -0.0098 0.0102 0.0025 146 HIS 12 HN -0.0092 0.0100 0.0023 147 HIS 12 CA -0.0065 0.0089 0.0008 148 HIS 12 HA -0.0061 0.0081 0.0033 149 HIS 12 CB -0.0026 0.0071 -0.0004 150 HIS 12 HB1 -0.0003 0.0063 -0.0022 151 HIS 12 HB2 -0.0032 0.0079 -0.0026 152 HIS 12 CD2 0.0034 0.0031 0.0040 153 HIS 12 HD2 0.0060 0.0022 0.0018 154 HIS 12 CG -0.0006 0.0052 0.0034 155 HIS 12 NE2 0.0037 0.0021 0.0081 156 HIS 12 HE2 0.0062 0.0005 0.0095 157 HIS 12 ND1 -0.0028 0.0056 0.0070 158 HIS 12 HD1 -0.0057 0.0071 0.0074 159 HIS 12 CE1 -0.0001 0.0037 0.0098 160 HIS 12 HE1 -0.0008 0.0033 0.0130 161 HIS 12 C -0.0075 0.0102 -0.0033 162 HIS 12 O -0.0097 0.0119 -0.0060 163 PHE 13 N -0.0119 0.0054 -0.0147 164 PHE 13 HN -0.0123 0.0062 -0.0150 165 PHE 13 CA -0.0100 0.0042 -0.0114 166 PHE 13 HA -0.0095 0.0023 -0.0117 167 PHE 13 CB -0.0086 0.0023 -0.0099 168 PHE 13 HB1 -0.0071 0.0010 -0.0076 169 PHE 13 HB2 -0.0090 0.0043 -0.0091 170 PHE 13 CG -0.0089 -0.0006 -0.0127 171 PHE 13 CD1 -0.0085 -0.0035 -0.0140 172 PHE 13 HD1 -0.0080 -0.0037 -0.0130 173 PHE 13 CE1 -0.0088 -0.0062 -0.0166 174 PHE 13 HE1 -0.0085 -0.0084 -0.0177 175 PHE 13 CZ -0.0095 -0.0059 -0.0180 176 PHE 13 HZ -0.0098 -0.0079 -0.0200 177 PHE 13 CD2 -0.0096 -0.0004 -0.0140 178 PHE 13 HD2 -0.0099 0.0019 -0.0130 179 PHE 13 CE2 -0.0099 -0.0030 -0.0167 180 PHE 13 HE2 -0.0105 -0.0028 -0.0177 181 PHE 13 C -0.0098 0.0073 -0.0087 182 PHE 13 O -0.0108 0.0104 -0.0086 183 LEU 14 N -0.0023 0.0045 0.0059 184 LEU 14 HN -0.0016 0.0042 0.0059 185 LEU 14 CA -0.0023 0.0051 0.0069 186 LEU 14 HA -0.0033 0.0055 0.0070 187 LEU 14 CB -0.0017 0.0057 0.0080 188 LEU 14 HB1 -0.0017 0.0063 0.0087 189 LEU 14 HB2 -0.0006 0.0054 0.0079 190 LEU 14 CG -0.0024 0.0061 0.0082 191 LEU 14 HG -0.0022 0.0055 0.0075 192 LEU 14 CD1 -0.0018 0.0067 0.0093 193 LEU 14 HD11 -0.0019 0.0072 0.0100 194 LEU 14 HD12 -0.0022 0.0069 0.0094 195 LEU 14 HD13 -0.0007 0.0064 0.0093 196 LEU 14 CD2 -0.0039 0.0065 0.0081 197 LEU 14 HD21 -0.0044 0.0060 0.0073 198 LEU 14 HD22 -0.0043 0.0068 0.0083 199 LEU 14 HD23 -0.0041 0.0070 0.0088 200 LEU 14 C -0.0016 0.0048 0.0067 201 LEU 14 O -0.0005 0.0043 0.0064 202 SER 15 N 0.0038 0.0050 0.0051 203 SER 15 HN 0.0018 0.0060 0.0056 204 SER 15 CA 0.0035 0.0051 0.0047 205 SER 15 HA 0.0059 0.0041 0.0052 206 SER 15 CB 0.0024 0.0054 0.0009 207 SER 15 HB1 0.0018 0.0057 0.0007 208 SER 15 HB2 0.0001 0.0063 0.0000 209 SER 15 OG 0.0049 0.0041 -0.0016 210 SER 15 HG1 0.0061 0.0036 -0.0007 211 SER 15 C 0.0012 0.0064 0.0073 212 SER 15 O -0.0011 0.0075 0.0085 213 ALA 16 N -0.0013 0.0049 0.0103 214 ALA 16 HN -0.0013 0.0061 0.0097 215 ALA 16 CA -0.0029 0.0035 0.0100 216 ALA 16 HA -0.0027 0.0023 0.0108 217 ALA 16 CB -0.0034 0.0033 0.0098 218 ALA 16 HB1 -0.0023 0.0030 0.0107 219 ALA 16 HB2 -0.0036 0.0046 0.0090 220 ALA 16 HB3 -0.0046 0.0022 0.0097 221 ALA 16 C -0.0043 0.0040 0.0089 222 ALA 16 O -0.0046 0.0055 0.0079 223 GLU 17 N -0.0126 0.0013 0.0109 224 GLU 17 HN -0.0112 -0.0027 0.0115 225 GLU 17 CA -0.0157 0.0033 0.0099 226 GLU 17 HA -0.0183 0.0066 0.0089 227 GLU 17 CB -0.0122 0.0053 0.0107 228 GLU 17 HB1 -0.0147 0.0052 0.0100 229 GLU 17 HB2 -0.0089 0.0023 0.0118 230 GLU 17 CG -0.0098 0.0114 0.0110 231 GLU 17 HG1 -0.0071 0.0118 0.0117 232 GLU 17 HG2 -0.0131 0.0145 0.0099 233 GLU 17 CD -0.0066 0.0127 0.0118 234 GLU 17 OE1 -0.0022 0.0154 0.0129 235 GLU 17 OE2 -0.0081 0.0104 0.0115 236 GLU 17 C -0.0193 -0.0015 0.0092 237 GLU 17 O -0.0173 -0.0059 0.0100 238 GLY 18 N -0.0107 -0.0101 -0.0015 239 GLY 18 HN -0.0082 -0.0048 -0.0097 240 GLY 18 CA -0.0154 -0.0197 -0.0070 241 GLY 18 HA1 -0.0207 -0.0305 -0.0038 242 GLY 18 HA2 -0.0149 -0.0183 -0.0197 243 GLY 18 C -0.0139 -0.0168 -0.0001 244 GLY 18 O -0.0090 -0.0065 -0.0046 245 GLU 19 N -0.0020 -0.0290 0.0005 246 GLU 19 HN -0.0060 -0.0269 -0.0030 247 GLU 19 CA -0.0024 -0.0180 0.0003 248 GLU 19 HA 0.0034 -0.0199 0.0054 249 GLU 19 CB -0.0001 -0.0034 0.0025 250 GLU 19 HB1 -0.0007 0.0050 0.0021 251 GLU 19 HB2 -0.0061 -0.0011 -0.0028 252 GLU 19 CG 0.0111 -0.0023 0.0124 253 GLU 19 HG1 0.0124 -0.0102 0.0135 254 GLU 19 HG2 0.0172 -0.0040 0.0178 255 GLU 19 CD 0.0130 0.0124 0.0143 256 GLU 19 OE1 0.0095 0.0231 0.0114 257 GLU 19 OE2 0.0181 0.0129 0.0188 258 GLU 19 C -0.0133 -0.0166 -0.0093 259 GLU 19 O -0.0154 -0.0064 -0.0110 260 ALA 20 N -0.0105 -0.0115 0.0021 261 ALA 20 HN -0.0105 -0.0110 0.0016 262 ALA 20 CA -0.0103 -0.0110 0.0052 263 ALA 20 HA -0.0102 -0.0105 0.0052 264 ALA 20 CB -0.0102 -0.0139 0.0071 265 ALA 20 HB1 -0.0100 -0.0137 0.0094 266 ALA 20 HB2 -0.0103 -0.0158 0.0060 267 ALA 20 HB3 -0.0102 -0.0144 0.0072 268 ALA 20 C -0.0101 -0.0083 0.0067 269 ALA 20 O -0.0102 -0.0070 0.0055 270 VAL 21 N -0.0055 -0.0045 0.0094 271 VAL 21 HN -0.0056 -0.0058 0.0107 272 VAL 21 CA -0.0041 -0.0023 0.0104 273 VAL 21 HA -0.0041 -0.0011 0.0089 274 VAL 21 CB -0.0030 -0.0009 0.0116 275 VAL 21 HB -0.0029 -0.0021 0.0133 276 VAL 21 CG1 -0.0016 0.0015 0.0124 277 VAL 21 HG11 -0.0012 0.0012 0.0139 278 VAL 21 HG12 -0.0016 0.0028 0.0107 279 VAL 21 HG13 -0.0008 0.0026 0.0132 280 VAL 21 CG2 -0.0035 -0.0003 0.0096 281 VAL 21 HG21 -0.0027 0.0008 0.0104 282 VAL 21 HG22 -0.0037 0.0008 0.0078 283 VAL 21 HG23 -0.0045 -0.0021 0.0091 284 VAL 21 C -0.0037 -0.0033 0.0125 285 VAL 21 O -0.0040 -0.0052 0.0141 286 LYS 22 N -0.0023 0.0005 0.0132 287 LYS 22 HN -0.0013 0.0025 0.0111 288 LYS 22 CA -0.0006 0.0017 0.0120 289 LYS 22 HA -0.0004 -0.0009 0.0149 290 LYS 22 CB -0.0052 0.0047 0.0085 291 LYS 22 HB1 -0.0096 0.0031 0.0099 292 LYS 22 HB2 -0.0042 0.0053 0.0079 293 LYS 22 CG -0.0052 0.0087 0.0041 294 LYS 22 HG1 -0.0019 0.0110 0.0019 295 LYS 22 HG2 -0.0038 0.0083 0.0047 296 LYS 22 CD -0.0114 0.0106 0.0017 297 LYS 22 HD1 -0.0107 0.0132 -0.0011 298 LYS 22 HD2 -0.0147 0.0084 0.0039 299 LYS 22 CE -0.0139 0.0122 -0.0002 300 LYS 22 HE1 -0.0152 0.0096 0.0025 301 LYS 22 HE2 -0.0104 0.0142 -0.0021 302 LYS 22 NZ -0.0191 0.0146 -0.0031 303 LYS 22 HZ1 -0.0206 0.0162 -0.0050 304 LYS 22 HZ2 -0.0227 0.0130 -0.0016 305 LYS 22 HZ3 -0.0179 0.0167 -0.0054 306 LYS 22 C 0.0056 0.0037 0.0103 307 LYS 22 O 0.0078 0.0051 0.0089 308 THR 23 N 0.0048 0.0065 0.0069 309 THR 23 HN 0.0042 0.0060 0.0074 310 THR 23 CA 0.0055 0.0070 0.0069 311 THR 23 HA 0.0062 0.0076 0.0068 312 THR 23 CB 0.0056 0.0069 0.0081 313 THR 23 HB 0.0049 0.0063 0.0082 314 THR 23 OG1 0.0059 0.0069 0.0090 315 THR 23 HG1 0.0059 0.0068 0.0097 316 THR 23 CG2 0.0064 0.0075 0.0080 317 THR 23 HG21 0.0065 0.0074 0.0089 318 THR 23 HG22 0.0061 0.0074 0.0074 319 THR 23 HG23 0.0071 0.0080 0.0078 320 THR 23 C 0.0051 0.0070 0.0059 321 THR 23 O 0.0043 0.0064 0.0056 322 HIS 24 N 0.0089 0.0101 -0.0084 323 HIS 24 HN 0.0125 0.0150 -0.0074 324 HIS 24 CA 0.0078 0.0060 -0.0143 325 HIS 24 HA 0.0033 0.0009 -0.0137 326 HIS 24 CB 0.0112 0.0061 -0.0228 327 HIS 24 HB1 0.0158 0.0113 -0.0235 328 HIS 24 HB2 0.0099 0.0042 -0.0234 329 HIS 24 CD2 0.0143 0.0032 -0.0370 330 HIS 24 HD2 0.0187 0.0073 -0.0395 331 HIS 24 CG 0.0105 0.0020 -0.0297 332 HIS 24 NE2 0.0113 -0.0024 -0.0412 333 HIS 24 HE2 0.0128 -0.0034 -0.0471 334 HIS 24 ND1 0.0053 -0.0040 -0.0291 335 HIS 24 HD1 0.0017 -0.0061 -0.0244 336 HIS 24 CE1 0.0059 -0.0065 -0.0362 337 HIS 24 HE1 0.0026 -0.0113 -0.0380 338 HIS 24 C 0.0092 0.0082 -0.0133 339 HIS 24 O 0.0134 0.0140 -0.0117 340 HIS 25 N 0.0136 0.0076 -0.0375 341 HIS 25 HN 0.0233 -0.0085 -0.0391 342 HIS 25 CA 0.0019 0.0102 -0.0150 343 HIS 25 HA -0.0083 0.0237 -0.0094 344 HIS 25 CB 0.0055 -0.0114 0.0039 345 HIS 25 HB1 0.0054 -0.0141 0.0076 346 HIS 25 HB2 -0.0029 -0.0097 0.0205 347 HIS 25 CD2 0.0246 -0.0436 0.0019 348 HIS 25 HD2 0.0180 -0.0398 0.0118 349 HIS 25 CG 0.0205 -0.0321 -0.0034 350 HIS 25 NE2 0.0397 -0.0621 -0.0084 351 HIS 25 HE2 0.0462 -0.0736 -0.0084 352 HIS 25 ND1 0.0326 -0.0431 -0.0165 353 HIS 25 HD1 0.0329 -0.0387 -0.0225 354 HIS 25 CE1 0.0440 -0.0610 -0.0193 355 HIS 25 HE1 0.0554 -0.0732 -0.0291 356 HIS 25 C -0.0008 0.0163 -0.0166 357 HIS 25 O -0.0130 0.0264 -0.0023 358 GLY 26 N 0.0021 0.0180 -0.0488 359 GLY 26 HN -0.0001 0.0138 -0.0500 360 GLY 26 CA -0.0038 0.0252 -0.0492 361 GLY 26 HA1 -0.0042 0.0250 -0.0494 362 GLY 26 HA2 -0.0099 0.0243 -0.0510 363 GLY 26 C -0.0011 0.0344 -0.0472 364 GLY 26 O 0.0038 0.0357 -0.0457 365 HIS 27 N -0.0189 0.0251 -0.0441 366 HIS 27 HN -0.0600 0.0168 -0.0659 367 HIS 27 CA -0.0302 0.0230 0.0357 368 HIS 27 HA -0.0903 0.0109 0.0423 369 HIS 27 CB 0.0082 0.0308 0.0639 370 HIS 27 HB1 -0.0070 0.0278 0.1249 371 HIS 27 HB2 0.0700 0.0432 0.0601 372 HIS 27 CD2 0.0208 0.0332 -0.0289 373 HIS 27 HD2 0.0798 0.0450 -0.0435 374 HIS 27 CG -0.0181 0.0254 0.0177 375 HIS 27 NE2 -0.0314 0.0226 -0.0588 376 HIS 27 HE2 -0.0223 0.0243 -0.0986 377 HIS 27 ND1 -0.0934 0.0102 0.0185 378 HIS 27 HD1 -0.1345 0.0020 0.0482 379 HIS 27 CE1 -0.0989 0.0090 -0.0285 380 HIS 27 HE1 -0.1517 -0.0016 -0.0425 381 HIS 27 C -0.0078 0.0276 0.0818 382 HIS 27 O 0.0500 0.0392 0.0658 383 HIS 28 N 0.0142 0.0140 -0.0167 384 HIS 28 HN 0.0137 0.0110 -0.0182 385 HIS 28 CA 0.0204 0.0119 -0.0149 386 HIS 28 HA 0.0232 0.0072 -0.0157 387 HIS 28 CB 0.0190 0.0091 -0.0167 388 HIS 28 HB1 0.0164 0.0044 -0.0198 389 HIS 28 HB2 0.0241 0.0074 -0.0153 390 HIS 28 CD2 0.0080 0.0129 -0.0197 391 HIS 28 HD2 0.0051 0.0086 -0.0228 392 HIS 28 CG 0.0143 0.0140 -0.0166 393 HIS 28 NE2 0.0056 0.0184 -0.0184 394 HIS 28 HE2 0.0012 0.0189 -0.0201 395 HIS 28 ND1 0.0157 0.0203 -0.0133 396 HIS 28 HD1 0.0199 0.0226 -0.0105 397 HIS 28 CE1 0.0103 0.0227 -0.0146 398 HIS 28 HE1 0.0100 0.0277 -0.0125 399 HIS 28 C 0.0261 0.0167 -0.0105 400 HIS 28 O 0.0323 0.0141 -0.0089 401 ASP 29 N 0.0010 -0.0017 -0.0118 402 ASP 29 HN 0.0040 -0.0002 -0.0159 403 ASP 29 CA -0.0004 -0.0030 -0.0113 404 ASP 29 HA -0.0002 -0.0006 -0.0060 405 ASP 29 CB 0.0037 -0.0009 -0.0170 406 ASP 29 HB1 0.0028 -0.0018 -0.0167 407 ASP 29 HB2 0.0040 -0.0030 -0.0224 408 ASP 29 CG 0.0091 0.0055 -0.0159 409 ASP 29 OD1 0.0131 0.0075 -0.0211 410 ASP 29 OD2 0.0095 0.0084 -0.0099 411 ASP 29 C -0.0060 -0.0093 -0.0115 412 ASP 29 O -0.0079 -0.0131 -0.0157 413 HIS 30 N 0.0176 -0.1195 0.1038 414 HIS 30 HN 0.0252 -0.1654 0.0657 415 HIS 30 CA 0.0044 -0.0440 0.0621 416 HIS 30 HA -0.0044 0.0091 0.1050 417 HIS 30 CB 0.0004 -0.0248 -0.0227 418 HIS 30 HB1 -0.0101 0.0349 -0.0513 419 HIS 30 HB2 0.0089 -0.0767 -0.0694 420 HIS 30 CD2 0.0069 -0.0640 -0.0402 421 HIS 30 HD2 0.0161 -0.1196 -0.0801 422 HIS 30 CG -0.0010 -0.0158 -0.0098 423 HIS 30 NE2 0.0008 -0.0267 -0.0100 424 HIS 30 HE2 0.0043 -0.0477 -0.0187 425 HIS 30 ND1 -0.0120 0.0508 0.0372 426 HIS 30 HD1 -0.0196 0.0966 0.0659 427 HIS 30 CE1 -0.0105 0.0419 0.0359 428 HIS 30 HE1 -0.0174 0.0834 0.0690 429 HIS 30 C 0.0061 -0.0549 0.0414 430 HIS 30 O 0.0172 -0.1214 0.0160 431 HIS 31 N 0.0012 -0.0174 0.0102 432 HIS 31 HN 0.0003 -0.0223 0.0098 433 HIS 31 CA -0.0001 -0.0131 0.0076 434 HIS 31 HA -0.0010 -0.0088 0.0055 435 HIS 31 CB -0.0036 -0.0169 0.0032 436 HIS 31 HB1 -0.0044 -0.0140 0.0015 437 HIS 31 HB2 -0.0029 -0.0217 0.0051 438 HIS 31 CD2 -0.0083 -0.0236 -0.0024 439 HIS 31 HD2 -0.0068 -0.0278 0.0005 440 HIS 31 CG -0.0071 -0.0183 -0.0016 441 HIS 31 NE2 -0.0119 -0.0227 -0.0077 442 HIS 31 HE2 -0.0135 -0.0255 -0.0095 443 HIS 31 ND1 -0.0100 -0.0142 -0.0064 444 HIS 31 HD1 -0.0099 -0.0100 -0.0071 445 HIS 31 CE1 -0.0128 -0.0170 -0.0100 446 HIS 31 HE1 -0.0155 -0.0150 -0.0142 447 HIS 31 C 0.0028 -0.0104 0.0113 448 HIS 31 O 0.0056 -0.0132 0.0158 449 THR 32 N 0.0031 0.0012 0.0089 450 THR 32 HN 0.0023 0.0016 0.0084 451 THR 32 CA 0.0038 0.0026 0.0086 452 THR 32 HA 0.0050 0.0024 0.0093 453 THR 32 CB 0.0038 0.0044 0.0079 454 THR 32 HB 0.0025 0.0047 0.0072 455 THR 32 OG1 0.0048 0.0046 0.0083 456 THR 32 HG1 0.0047 0.0035 0.0087 457 THR 32 CG2 0.0047 0.0058 0.0077 458 THR 32 HG21 0.0048 0.0071 0.0072 459 THR 32 HG22 0.0040 0.0058 0.0074 460 THR 32 HG23 0.0060 0.0056 0.0084 461 THR 32 C 0.0027 0.0024 0.0082 462 THR 32 O 0.0012 0.0025 0.0075 463 HIS 33 N 0.0004 0.0023 0.0034 464 HIS 33 HN 0.0019 0.0017 0.0026 465 HIS 33 CA -0.0002 0.0044 0.0033 466 HIS 33 HA -0.0019 0.0047 0.0043 467 HIS 33 CB 0.0007 0.0044 0.0027 468 HIS 33 HB1 0.0003 0.0061 0.0026 469 HIS 33 HB2 0.0024 0.0041 0.0017 470 HIS 33 CD2 -0.0013 0.0008 0.0048 471 HIS 33 HD2 -0.0022 0.0006 0.0055 472 HIS 33 CG 0.0001 0.0024 0.0036 473 HIS 33 NE2 -0.0012 -0.0006 0.0051 474 HIS 33 HE2 -0.0019 -0.0020 0.0059 475 HIS 33 ND1 0.0009 0.0020 0.0031 476 HIS 33 HD1 0.0020 0.0030 0.0023 477 HIS 33 CE1 0.0002 0.0002 0.0040 478 HIS 33 HE1 0.0006 -0.0006 0.0040 479 HIS 33 C 0.0004 0.0064 0.0025 480 HIS 33 O 0.0022 0.0064 0.0013 481 PHE 34 N 0.0039 0.0033 0.0057 482 PHE 34 HN 0.0042 0.0034 0.0058 483 PHE 34 CA 0.0038 0.0029 0.0057 484 PHE 34 HA 0.0036 0.0027 0.0056 485 PHE 34 CB 0.0042 0.0026 0.0060 486 PHE 34 HB1 0.0041 0.0023 0.0060 487 PHE 34 HB2 0.0044 0.0028 0.0061 488 PHE 34 CG 0.0042 0.0025 0.0060 489 PHE 34 CD1 0.0040 0.0022 0.0059 490 PHE 34 HD1 0.0037 0.0020 0.0058 491 PHE 34 CE1 0.0040 0.0020 0.0060 492 PHE 34 HE1 0.0038 0.0018 0.0059 493 PHE 34 CZ 0.0043 0.0022 0.0062 494 PHE 34 HZ 0.0043 0.0020 0.0062 495 PHE 34 CD2 0.0045 0.0026 0.0062 496 PHE 34 HD2 0.0047 0.0029 0.0063 497 PHE 34 CE2 0.0045 0.0025 0.0063 498 PHE 34 HE2 0.0048 0.0026 0.0064 499 PHE 34 C 0.0037 0.0030 0.0056 500 PHE 34 O 0.0039 0.0032 0.0057 501 HIS 35 N 0.0014 -0.0037 -0.0015 502 HIS 35 HN -0.0003 -0.0063 -0.0024 503 HIS 35 CA -0.0020 -0.0036 -0.0033 504 HIS 35 HA -0.0001 -0.0001 -0.0022 505 HIS 35 CB -0.0084 -0.0013 -0.0065 506 HIS 35 HB1 -0.0113 -0.0020 -0.0080 507 HIS 35 HB2 -0.0102 -0.0043 -0.0075 508 HIS 35 CD2 -0.0080 0.0088 -0.0060 509 HIS 35 HD2 -0.0072 0.0064 -0.0056 510 HIS 35 CG -0.0085 0.0059 -0.0064 511 HIS 35 NE2 -0.0087 0.0156 -0.0061 512 HIS 35 HE2 -0.0084 0.0189 -0.0059 513 HIS 35 ND1 -0.0098 0.0112 -0.0068 514 HIS 35 HD1 -0.0107 0.0107 -0.0073 515 HIS 35 CE1 -0.0097 0.0168 -0.0067 516 HIS 35 HE1 -0.0106 0.0218 -0.0070 517 HIS 35 C -0.0020 -0.0103 -0.0034 518 HIS 35 O -0.0035 -0.0153 -0.0044 519 VAL 36 N -0.0051 -0.0154 -0.0020 520 VAL 36 HN -0.0036 -0.0164 -0.0033 521 VAL 36 CA -0.0048 -0.0182 -0.0005 522 VAL 36 HA -0.0057 -0.0168 -0.0003 523 VAL 36 CB -0.0017 -0.0211 -0.0026 524 VAL 36 HB -0.0007 -0.0226 -0.0028 525 VAL 36 CG1 -0.0014 -0.0241 -0.0008 526 VAL 36 HG11 -0.0023 -0.0261 0.0017 527 VAL 36 HG12 -0.0025 -0.0227 -0.0003 528 VAL 36 HG13 0.0008 -0.0260 -0.0025 529 VAL 36 CG2 -0.0001 -0.0189 -0.0062 530 VAL 36 HG21 -0.0009 -0.0174 -0.0060 531 VAL 36 HG22 -0.0002 -0.0167 -0.0076 532 VAL 36 HG23 0.0022 -0.0209 -0.0078 533 VAL 36 C -0.0064 -0.0204 0.0032 534 VAL 36 O -0.0060 -0.0220 0.0037 535 GLU 37 N -0.0055 -0.0307 0.0051 536 GLU 37 HN -0.0034 -0.0292 0.0037 537 GLU 37 CA -0.0065 -0.0314 0.0060 538 GLU 37 HA -0.0087 -0.0329 0.0076 539 GLU 37 CB -0.0041 -0.0295 0.0084 540 GLU 37 HB1 -0.0019 -0.0280 0.0067 541 GLU 37 HB2 -0.0035 -0.0291 0.0108 542 GLU 37 CG -0.0051 -0.0303 0.0101 543 GLU 37 HG1 -0.0074 -0.0318 0.0116 544 GLU 37 HG2 -0.0054 -0.0305 0.0078 545 GLU 37 CD -0.0028 -0.0285 0.0129 546 GLU 37 OE1 -0.0003 -0.0267 0.0117 547 GLU 37 OE2 -0.0034 -0.0288 0.0164 548 GLU 37 C -0.0071 -0.0319 0.0024 549 GLU 37 O -0.0053 -0.0307 -0.0004 550 ASN 38 N -0.0015 -0.0152 0.0086 551 ASN 38 HN -0.0119 -0.0015 0.0059 552 ASN 38 CA -0.0045 -0.0219 -0.0056 553 ASN 38 HA 0.0066 -0.0303 0.0054 554 ASN 38 CB -0.0203 -0.0002 -0.0084 555 ASN 38 HB1 -0.0160 0.0081 0.0101 556 ASN 38 HB2 -0.0237 -0.0056 -0.0218 557 ASN 38 CG -0.0365 0.0178 -0.0169 558 ASN 38 OD1 -0.0444 0.0136 -0.0375 559 ASN 38 ND2 -0.0421 0.0393 -0.0008 560 ASN 38 HD21 -0.0530 0.0510 -0.0068 561 ASN 38 HD22 -0.0360 0.0430 0.0156 562 ASN 38 C -0.0053 -0.0404 -0.0302 563 ASN 38 O -0.0109 -0.0417 -0.0426 564 HIS 39 N -0.0036 -0.0134 -0.0101 565 HIS 39 HN -0.0067 -0.0124 -0.0102 566 HIS 39 CA -0.0003 -0.0110 -0.0117 567 HIS 39 HA 0.0024 -0.0110 -0.0122 568 HIS 39 CB 0.0014 -0.0127 -0.0111 569 HIS 39 HB1 0.0032 -0.0106 -0.0125 570 HIS 39 HB2 -0.0015 -0.0135 -0.0103 571 HIS 39 CD2 0.0036 -0.0202 -0.0074 572 HIS 39 HD2 0.0005 -0.0216 -0.0063 573 HIS 39 CG 0.0044 -0.0164 -0.0096 574 HIS 39 NE2 0.0076 -0.0223 -0.0069 575 HIS 39 HE2 0.0081 -0.0252 -0.0054 576 HIS 39 ND1 0.0089 -0.0160 -0.0104 577 HIS 39 HD1 0.0104 -0.0135 -0.0119 578 HIS 39 CE1 0.0106 -0.0196 -0.0087 579 HIS 39 HE1 0.0141 -0.0204 -0.0088 580 HIS 39 C -0.0022 -0.0068 -0.0137 581 HIS 39 O -0.0013 -0.0049 -0.0149 582 GLY 40 N 0.0085 0.0046 -0.0036 583 GLY 40 HN 0.0213 0.0078 -0.0155 584 GLY 40 CA 0.0142 0.0076 0.0217 585 GLY 40 HA1 0.0016 0.0045 0.0328 586 GLY 40 HA2 0.0313 0.0128 0.0238 587 GLY 40 C 0.0149 0.0082 0.0292 588 GLY 40 O 0.0233 0.0100 0.0160 589 GLY 41 N 0.0509 0.0213 0.0490 590 GLY 41 HN 0.0644 0.0502 0.0611 591 GLY 41 CA 0.0117 0.0239 0.0190 592 GLY 41 HA1 0.0047 0.0577 0.0157 593 GLY 41 HA2 0.0053 -0.0022 0.0125 594 GLY 41 C -0.0127 0.0161 -0.0002 595 GLY 41 O -0.0443 0.0053 -0.0251 596 LYS 42 N 0.0012 0.0067 0.0053 597 LYS 42 HN 0.0051 0.0072 0.0057 598 LYS 42 CA -0.0019 0.0030 0.0046 599 LYS 42 HA -0.0056 0.0017 0.0041 600 LYS 42 CB -0.0038 0.0057 0.0048 601 LYS 42 HB1 -0.0049 0.0024 0.0043 602 LYS 42 HB2 -0.0003 0.0080 0.0054 603 LYS 42 CG -0.0089 0.0095 0.0049 604 LYS 42 HG1 -0.0080 0.0128 0.0054 605 LYS 42 HG2 -0.0122 0.0069 0.0043 606 LYS 42 CD -0.0114 0.0117 0.0050 607 LYS 42 HD1 -0.0156 0.0135 0.0049 608 LYS 42 HD2 -0.0121 0.0081 0.0045 609 LYS 42 CE -0.0079 0.0160 0.0058 610 LYS 42 HE1 -0.0099 0.0172 0.0058 611 LYS 42 HE2 -0.0037 0.0143 0.0059 612 LYS 42 NZ -0.0073 0.0210 0.0064 613 LYS 42 HZ1 -0.0053 0.0241 0.0070 614 LYS 42 HZ2 -0.0112 0.0224 0.0063 615 LYS 42 HZ3 -0.0050 0.0201 0.0065 616 LYS 42 C 0.0015 -0.0023 0.0042 617 LYS 42 O 0.0065 -0.0021 0.0046 618 VAL 43 N -0.0017 -0.0128 -0.0020 619 VAL 43 HN -0.0025 -0.0127 -0.0025 620 VAL 43 CA -0.0012 -0.0138 -0.0017 621 VAL 43 HA -0.0004 -0.0140 -0.0012 622 VAL 43 CB -0.0018 -0.0151 -0.0023 623 VAL 43 HB -0.0012 -0.0159 -0.0020 624 VAL 43 CG1 -0.0019 -0.0155 -0.0024 625 VAL 43 HG11 -0.0022 -0.0165 -0.0028 626 VAL 43 HG12 -0.0010 -0.0156 -0.0019 627 VAL 43 HG13 -0.0024 -0.0148 -0.0027 628 VAL 43 CG2 -0.0029 -0.0150 -0.0031 629 VAL 43 HG21 -0.0033 -0.0159 -0.0035 630 VAL 43 HG22 -0.0034 -0.0142 -0.0033 631 VAL 43 HG23 -0.0028 -0.0148 -0.0030 632 VAL 43 C -0.0011 -0.0134 -0.0016 633 VAL 43 O -0.0017 -0.0125 -0.0019 634 ALA 44 N 0.0000 -0.0174 -0.0057 635 ALA 44 HN -0.0002 -0.0185 -0.0049 636 ALA 44 CA 0.0010 -0.0163 -0.0050 637 ALA 44 HA 0.0011 -0.0151 -0.0060 638 ALA 44 CB 0.0023 -0.0159 -0.0034 639 ALA 44 HB1 0.0025 -0.0151 -0.0038 640 ALA 44 HB2 0.0023 -0.0170 -0.0024 641 ALA 44 HB3 0.0031 -0.0150 -0.0029 642 ALA 44 C 0.0007 -0.0175 -0.0045 643 ALA 44 O 0.0001 -0.0191 -0.0040 644 LEU 45 N 0.0013 -0.0099 -0.0021 645 LEU 45 HN 0.0013 -0.0091 -0.0022 646 LEU 45 CA 0.0015 -0.0094 -0.0028 647 LEU 45 HA 0.0016 -0.0105 -0.0028 648 LEU 45 CB 0.0021 -0.0087 -0.0045 649 LEU 45 HB1 0.0022 -0.0082 -0.0050 650 LEU 45 HB2 0.0020 -0.0076 -0.0044 651 LEU 45 CG 0.0025 -0.0099 -0.0057 652 LEU 45 HG 0.0024 -0.0104 -0.0052 653 LEU 45 CD1 0.0030 -0.0091 -0.0073 654 LEU 45 HD11 0.0033 -0.0100 -0.0082 655 LEU 45 HD12 0.0030 -0.0080 -0.0071 656 LEU 45 HD13 0.0032 -0.0085 -0.0078 657 LEU 45 CD2 0.0026 -0.0115 -0.0060 658 LEU 45 HD21 0.0026 -0.0111 -0.0059 659 LEU 45 HD22 0.0023 -0.0125 -0.0051 660 LEU 45 HD23 0.0030 -0.0120 -0.0072 661 LEU 45 C 0.0011 -0.0081 -0.0018 662 LEU 45 O 0.0010 -0.0068 -0.0015 663 LYS 46 N 0.0003 -0.0073 -0.0048 664 LYS 46 HN -0.0005 -0.0094 -0.0050 665 LYS 46 CA -0.0008 -0.0034 -0.0016 666 LYS 46 HA 0.0007 -0.0011 -0.0021 667 LYS 46 CB -0.0045 -0.0046 0.0021 668 LYS 46 HB1 -0.0049 -0.0069 0.0015 669 LYS 46 HB2 -0.0050 -0.0015 0.0043 670 LYS 46 CG -0.0071 -0.0071 0.0038 671 LYS 46 HG1 -0.0069 -0.0048 0.0048 672 LYS 46 HG2 -0.0066 -0.0102 0.0016 673 LYS 46 CD -0.0106 -0.0086 0.0072 674 LYS 46 HD1 -0.0108 -0.0112 0.0060 675 LYS 46 HD2 -0.0109 -0.0056 0.0091 676 LYS 46 CE -0.0135 -0.0105 0.0095 677 LYS 46 HE1 -0.0135 -0.0078 0.0109 678 LYS 46 HE2 -0.0132 -0.0134 0.0077 679 LYS 46 NZ -0.0167 -0.0121 0.0124 680 LYS 46 HZ1 -0.0170 -0.0153 0.0111 681 LYS 46 HZ2 -0.0187 -0.0124 0.0146 682 LYS 46 HZ3 -0.0166 -0.0100 0.0134 683 LYS 46 C -0.0000 -0.0008 -0.0011 684 LYS 46 O 0.0003 -0.0025 -0.0023 685 THR 47 N -0.0010 0.0053 0.0019 686 THR 47 HN -0.0016 0.0041 0.0015 687 THR 47 CA -0.0007 0.0072 0.0021 688 THR 47 HA 0.0006 0.0077 0.0030 689 THR 47 CB -0.0006 0.0068 0.0022 690 THR 47 HB -0.0001 0.0082 0.0025 691 THR 47 OG1 -0.0022 0.0063 0.0011 692 THR 47 HG1 -0.0020 0.0059 0.0012 693 THR 47 CG2 0.0006 0.0050 0.0030 694 THR 47 HG21 0.0001 0.0035 0.0026 695 THR 47 HG22 0.0008 0.0048 0.0031 696 THR 47 HG23 0.0019 0.0053 0.0039 697 THR 47 C -0.0020 0.0089 0.0013 698 THR 47 O -0.0033 0.0086 0.0004 699 HIS 48 N -0.0016 0.0093 -0.0029 700 HIS 48 HN -0.0005 0.0086 0.0005 701 HIS 48 CA -0.0036 0.0112 -0.0023 702 HIS 48 HA -0.0065 0.0138 -0.0037 703 HIS 48 CB -0.0034 0.0116 0.0036 704 HIS 48 HB1 -0.0048 0.0132 0.0057 705 HIS 48 HB2 -0.0049 0.0131 0.0041 706 HIS 48 CD2 0.0024 0.0066 0.0081 707 HIS 48 HD2 0.0015 0.0075 0.0083 708 HIS 48 CG 0.0006 0.0081 0.0061 709 HIS 48 NE2 0.0060 0.0035 0.0101 710 HIS 48 HE2 0.0080 0.0018 0.0120 711 HIS 48 ND1 0.0029 0.0060 0.0068 712 HIS 48 HD1 0.0023 0.0065 0.0058 713 HIS 48 CE1 0.0061 0.0032 0.0092 714 HIS 48 HE1 0.0086 0.0011 0.0104 715 HIS 48 C -0.0019 0.0093 -0.0053 716 HIS 48 O -0.0038 0.0109 -0.0070 717 CYS 49 N -0.0048 0.0125 -0.0058 718 CYS 49 HN -0.0048 0.0101 -0.0011 719 CYS 49 CA -0.0068 0.0085 -0.0119 720 CYS 49 HA -0.0066 0.0112 -0.0165 721 CYS 49 CB -0.0086 0.0017 -0.0107 722 CYS 49 HB1 -0.0089 -0.0012 -0.0063 723 CYS 49 HB2 -0.0080 0.0030 -0.0091 724 CYS 49 SG -0.0112 -0.0035 -0.0184 725 CYS 49 HG1 -0.0111 -0.0024 -0.0202 726 CYS 49 C -0.0073 0.0071 -0.0131 727 CYS 49 O -0.0090 0.0037 -0.0180 728 GLY 50 N -0.0073 0.0100 -0.0001 729 GLY 50 HN -0.0061 0.0100 -0.0006 730 GLY 50 CA -0.0081 0.0081 0.0003 731 GLY 50 HA1 -0.0095 0.0082 0.0009 732 GLY 50 HA2 -0.0073 0.0071 0.0002 733 GLY 50 C -0.0079 0.0073 0.0004 734 GLY 50 O -0.0089 0.0061 0.0008 735 LYS 51 N -0.0020 0.0092 -0.0048 736 LYS 51 HN -0.0021 0.0093 -0.0041 737 LYS 51 CA -0.0040 0.0058 -0.0024 738 LYS 51 HA -0.0041 0.0051 -0.0045 739 LYS 51 CB -0.0063 0.0013 -0.0021 740 LYS 51 HB1 -0.0078 -0.0013 -0.0005 741 LYS 51 HB2 -0.0063 0.0019 0.0005 742 LYS 51 CG -0.0066 -0.0007 -0.0071 743 LYS 51 HG1 -0.0081 -0.0035 -0.0063 744 LYS 51 HG2 -0.0050 0.0019 -0.0090 745 LYS 51 CD -0.0071 -0.0027 -0.0107 746 LYS 51 HD1 -0.0056 0.0000 -0.0113 747 LYS 51 HD2 -0.0087 -0.0054 -0.0087 748 LYS 51 CE -0.0073 -0.0045 -0.0157 749 LYS 51 HE1 -0.0085 -0.0068 -0.0151 750 LYS 51 HE2 -0.0056 -0.0017 -0.0179 751 LYS 51 NZ -0.0082 -0.0073 -0.0186 752 LYS 51 HZ1 -0.0082 -0.0082 -0.0222 753 LYS 51 HZ2 -0.0099 -0.0102 -0.0168 754 LYS 51 HZ3 -0.0073 -0.0054 -0.0190 755 LYS 51 C -0.0038 0.0077 0.0028 756 LYS 51 O -0.0032 0.0098 0.0055 757 TYR 52 N 0.0002 0.0056 -0.0006 758 TYR 52 HN -0.0006 0.0067 0.0011 759 TYR 52 CA 0.0010 0.0033 -0.0019 760 TYR 52 HA 0.0016 0.0016 -0.0029 761 TYR 52 CB 0.0001 0.0015 0.0002 762 TYR 52 HB1 0.0008 0.0002 -0.0009 763 TYR 52 HB2 -0.0007 0.0032 0.0016 764 TYR 52 CG -0.0006 -0.0008 0.0021 765 TYR 52 CD1 -0.0017 0.0002 0.0043 766 TYR 52 HD1 -0.0021 0.0026 0.0047 767 TYR 52 CE1 -0.0024 -0.0020 0.0060 768 TYR 52 HE1 -0.0032 -0.0013 0.0077 769 TYR 52 CZ -0.0019 -0.0053 0.0055 770 TYR 52 OH -0.0025 -0.0075 0.0072 771 TYR 52 HH -0.0021 -0.0096 0.0067 772 TYR 52 CD2 -0.0001 -0.0041 0.0016 773 TYR 52 HD2 0.0007 -0.0048 -0.0001 774 TYR 52 CE2 -0.0008 -0.0063 0.0033 775 TYR 52 HE2 -0.0004 -0.0087 0.0030 776 TYR 52 C 0.0020 0.0048 -0.0043 777 TYR 52 O 0.0017 0.0073 -0.0039 778 LEU 53 N 0.0011 0.0012 -0.0004 779 LEU 53 HN 0.0004 0.0015 -0.0002 780 LEU 53 CA 0.0016 0.0009 -0.0003 781 LEU 53 HA 0.0022 0.0006 0.0001 782 LEU 53 CB 0.0012 0.0012 0.0004 783 LEU 53 HB1 0.0016 0.0010 0.0003 784 LEU 53 HB2 0.0005 0.0015 0.0001 785 LEU 53 CG 0.0013 0.0013 0.0015 786 LEU 53 HG 0.0019 0.0009 0.0017 787 LEU 53 CD1 0.0006 0.0016 0.0018 788 LEU 53 HD11 0.0007 0.0017 0.0027 789 LEU 53 HD12 0.0008 0.0015 0.0015 790 LEU 53 HD13 -0.0001 0.0020 0.0016 791 LEU 53 CD2 0.0011 0.0014 0.0021 792 LEU 53 HD21 0.0016 0.0011 0.0019 793 LEU 53 HD22 0.0011 0.0014 0.0029 794 LEU 53 HD23 0.0004 0.0017 0.0019 795 LEU 53 C 0.0019 0.0007 -0.0013 796 LEU 53 O 0.0013 0.0009 -0.0020 797 SER 54 N 0.0038 0.0024 -0.0017 798 SER 54 HN 0.0041 0.0022 -0.0013 799 SER 54 CA 0.0041 0.0029 -0.0026 800 SER 54 HA 0.0036 0.0032 -0.0030 801 SER 54 CB 0.0052 0.0030 -0.0027 802 SER 54 HB1 0.0057 0.0027 -0.0023 803 SER 54 HB2 0.0051 0.0029 -0.0026 804 SER 54 OG 0.0055 0.0035 -0.0035 805 SER 54 HG1 0.0052 0.0037 -0.0039 806 SER 54 C 0.0042 0.0030 -0.0027 807 SER 54 O 0.0043 0.0026 -0.0021 808 ILE 55 N 0.0075 0.0007 -0.0015 809 ILE 55 HN 0.0077 0.0014 -0.0018 810 ILE 55 CA 0.0069 0.0009 -0.0015 811 ILE 55 HA 0.0066 0.0001 -0.0012 812 ILE 55 CB 0.0059 0.0017 -0.0017 813 ILE 55 HB 0.0061 0.0025 -0.0021 814 ILE 55 CG2 0.0051 0.0014 -0.0015 815 ILE 55 HG21 0.0049 0.0005 -0.0011 816 ILE 55 HG22 0.0056 0.0015 -0.0016 817 ILE 55 HG23 0.0043 0.0019 -0.0016 818 ILE 55 CG1 0.0051 0.0017 -0.0016 819 ILE 55 HG11 0.0055 0.0021 -0.0018 820 ILE 55 HG12 0.0043 0.0021 -0.0017 821 ILE 55 CD 0.0049 0.0005 -0.0011 822 ILE 55 HD1 0.0057 0.0001 -0.0010 823 ILE 55 HD2 0.0045 0.0000 -0.0008 824 ILE 55 HD3 0.0042 0.0006 -0.0010 825 ILE 55 C 0.0078 0.0012 -0.0017 826 ILE 55 O 0.0075 0.0014 -0.0018 827 GLY 56 N 0.0099 0.0071 -0.0038 828 GLY 56 HN 0.0102 0.0057 -0.0029 829 GLY 56 CA 0.0114 0.0091 -0.0028 830 GLY 56 HA1 0.0117 0.0088 -0.0023 831 GLY 56 HA2 0.0123 0.0090 -0.0016 832 GLY 56 C 0.0113 0.0116 -0.0040 833 GLY 56 O 0.0107 0.0122 -0.0052 834 ASP 57 N 0.0214 0.0248 -0.0073 835 ASP 57 HN 0.0168 0.0223 -0.0231 836 ASP 57 CA 0.0041 0.0192 0.0097 837 ASP 57 HA 0.0099 0.0222 0.0259 838 ASP 57 CB -0.0142 0.0120 0.0013 839 ASP 57 HB1 -0.0279 0.0076 0.0137 840 ASP 57 HB2 -0.0202 0.0090 -0.0154 841 ASP 57 CG -0.0072 0.0145 -0.0024 842 ASP 57 OD1 0.0105 0.0214 0.0053 843 ASP 57 OD2 -0.0203 0.0091 -0.0123 844 ASP 57 C -0.0058 0.0157 0.0136 845 ASP 57 O -0.0230 0.0099 0.0240 846 HIS 58 N -0.0035 0.0077 0.0121 847 HIS 58 HN -0.0032 0.0055 0.0126 848 HIS 58 CA -0.0069 0.0069 0.0106 849 HIS 58 HA -0.0082 0.0101 0.0095 850 HIS 58 CB -0.0053 0.0049 0.0116 851 HIS 58 HB1 -0.0034 0.0019 0.0129 852 HIS 58 HB2 -0.0032 0.0075 0.0124 853 HIS 58 CD2 -0.0089 -0.0008 0.0106 854 HIS 58 HD2 -0.0071 -0.0038 0.0118 855 HIS 58 CG -0.0085 0.0033 0.0103 856 HIS 58 NE2 -0.0122 -0.0004 0.0089 857 HIS 58 HE2 -0.0132 -0.0028 0.0087 858 HIS 58 ND1 -0.0114 0.0062 0.0085 859 HIS 58 HD1 -0.0118 0.0094 0.0079 860 HIS 58 CE1 -0.0136 0.0039 0.0077 861 HIS 58 HE1 -0.0161 0.0052 0.0063 862 HIS 58 C -0.0106 0.0039 0.0092 863 HIS 58 O -0.0104 0.0019 0.0095 864 LYS 59 N -0.0105 0.0030 0.0099 865 LYS 59 HN -0.0109 0.0079 0.0094 866 LYS 59 CA -0.0057 0.0006 0.0040 867 LYS 59 HA -0.0047 -0.0059 0.0040 868 LYS 59 CB -0.0018 0.0050 -0.0022 869 LYS 59 HB1 0.0018 0.0034 -0.0067 870 LYS 59 HB2 -0.0029 0.0116 -0.0021 871 LYS 59 CG -0.0008 0.0031 -0.0031 872 LYS 59 HG1 0.0023 0.0061 -0.0079 873 LYS 59 HG2 -0.0041 0.0060 0.0007 874 LYS 59 CD 0.0002 -0.0059 -0.0025 875 LYS 59 HD1 0.0012 -0.0065 -0.0037 876 LYS 59 HD2 -0.0034 -0.0083 0.0028 877 LYS 59 CE 0.0041 -0.0114 -0.0066 878 LYS 59 HE1 0.0046 -0.0177 -0.0059 879 LYS 59 HE2 0.0029 -0.0115 -0.0050 880 LYS 59 NZ 0.0089 -0.0086 -0.0136 881 LYS 59 HZ1 0.0100 -0.0080 -0.0152 882 LYS 59 HZ2 0.0086 -0.0031 -0.0144 883 LYS 59 HZ3 0.0115 -0.0127 -0.0162 884 LYS 59 C -0.0054 0.0016 0.0034 885 LYS 59 O -0.0025 -0.0033 0.0005 886 GLN 60 N -0.0023 -0.0103 0.0057 887 GLN 60 HN -0.0011 -0.0121 0.0045 888 GLN 60 CA -0.0021 -0.0112 0.0056 889 GLN 60 HA -0.0038 -0.0099 0.0078 890 GLN 60 CB -0.0017 -0.0160 0.0057 891 GLN 60 HB1 -0.0018 -0.0164 0.0059 892 GLN 60 HB2 0.0002 -0.0173 0.0033 893 GLN 60 CG -0.0037 -0.0186 0.0087 894 GLN 60 HG1 -0.0036 -0.0218 0.0089 895 GLN 60 HG2 -0.0033 -0.0189 0.0081 896 GLN 60 CD -0.0064 -0.0166 0.0121 897 GLN 60 OE1 -0.0075 -0.0148 0.0132 898 GLN 60 NE2 -0.0077 -0.0170 0.0138 899 GLN 60 HE21 -0.0068 -0.0183 0.0128 900 GLN 60 HE22 -0.0095 -0.0161 0.0161 901 GLN 60 C 0.0001 -0.0091 0.0025 902 GLN 60 O 0.0021 -0.0091 -0.0002 903 VAL 61 N 0.0004 -0.0054 0.0044 904 VAL 61 HN 0.0001 -0.0052 0.0056 905 VAL 61 CA 0.0002 -0.0042 0.0032 906 VAL 61 HA 0.0002 -0.0037 0.0025 907 VAL 61 CB -0.0004 -0.0028 0.0040 908 VAL 61 HB -0.0005 -0.0033 0.0049 909 VAL 61 CG1 -0.0006 -0.0015 0.0027 910 VAL 61 HG11 -0.0005 -0.0010 0.0018 911 VAL 61 HG12 -0.0011 -0.0005 0.0034 912 VAL 61 HG13 -0.0003 -0.0020 0.0021 913 VAL 61 CG2 -0.0009 -0.0019 0.0050 914 VAL 61 HG21 -0.0014 -0.0009 0.0056 915 VAL 61 HG22 -0.0009 -0.0015 0.0042 916 VAL 61 HG23 -0.0009 -0.0027 0.0061 917 VAL 61 C 0.0008 -0.0048 0.0019 918 VAL 61 O 0.0010 -0.0058 0.0023 919 TYR 62 N -0.0000 0.0004 -0.0002 920 TYR 62 HN -0.0005 0.0016 -0.0009 921 TYR 62 CA 0.0018 -0.0002 -0.0004 922 TYR 62 HA 0.0023 -0.0014 0.0004 923 TYR 62 CB 0.0032 0.0008 -0.0018 924 TYR 62 HB1 0.0029 0.0019 -0.0025 925 TYR 62 HB2 0.0030 0.0012 -0.0020 926 TYR 62 CG 0.0052 -0.0001 -0.0018 927 TYR 62 CD1 0.0062 0.0002 -0.0024 928 TYR 62 HD1 0.0056 0.0010 -0.0029 929 TYR 62 CE1 0.0081 -0.0007 -0.0025 930 TYR 62 HE1 0.0089 -0.0006 -0.0029 931 TYR 62 CZ 0.0089 -0.0019 -0.0019 932 TYR 62 OH 0.0107 -0.0028 -0.0019 933 TYR 62 HH 0.0109 -0.0038 -0.0011 934 TYR 62 CD2 0.0060 -0.0012 -0.0013 935 TYR 62 HD2 0.0052 -0.0014 -0.0008 936 TYR 62 CE2 0.0079 -0.0021 -0.0013 937 TYR 62 HE2 0.0085 -0.0030 -0.0008 938 TYR 62 C 0.0015 -0.0004 -0.0001 939 TYR 62 O 0.0003 0.0005 -0.0003 940 LEU 63 N -0.0038 -0.0006 0.0032 941 LEU 63 HN -0.0036 -0.0017 0.0031 942 LEU 63 CA -0.0036 0.0001 0.0026 943 LEU 63 HA -0.0039 0.0013 0.0026 944 LEU 63 CB -0.0038 -0.0006 0.0032 945 LEU 63 HB1 -0.0034 -0.0017 0.0028 946 LEU 63 HB2 -0.0043 -0.0009 0.0043 947 LEU 63 CG -0.0039 0.0004 0.0030 948 LEU 63 HG -0.0035 0.0009 0.0019 949 LEU 63 CD1 -0.0046 0.0017 0.0039 950 LEU 63 HD11 -0.0051 0.0013 0.0050 951 LEU 63 HD12 -0.0047 0.0024 0.0038 952 LEU 63 HD13 -0.0046 0.0024 0.0037 953 LEU 63 CD2 -0.0039 -0.0005 0.0033 954 LEU 63 HD21 -0.0040 0.0002 0.0033 955 LEU 63 HD22 -0.0043 -0.0011 0.0043 956 LEU 63 HD23 -0.0033 -0.0014 0.0026 957 LEU 63 C -0.0028 -0.0002 0.0011 958 LEU 63 O -0.0024 -0.0014 0.0007 959 SER 64 N -0.0008 0.0065 -0.0019 960 SER 64 HN -0.0013 0.0066 -0.0020 961 SER 64 CA 0.0001 0.0069 -0.0020 962 SER 64 HA 0.0005 0.0069 -0.0020 963 SER 64 CB 0.0000 0.0078 -0.0023 964 SER 64 HB1 -0.0005 0.0077 -0.0024 965 SER 64 HB2 -0.0003 0.0082 -0.0025 966 SER 64 OG 0.0009 0.0082 -0.0024 967 SER 64 HG1 0.0010 0.0080 -0.0023 968 SER 64 C 0.0007 0.0063 -0.0017 969 SER 64 O 0.0003 0.0059 -0.0016 970 HIS 65 N -0.0072 0.0161 -0.0025 971 HIS 65 HN -0.0094 0.0211 -0.0003 972 HIS 65 CA -0.0005 0.0120 -0.0001 973 HIS 65 HA 0.0008 0.0065 -0.0036 974 HIS 65 CB 0.0001 0.0129 0.0011 975 HIS 65 HB1 -0.0009 0.0184 0.0048 976 HIS 65 HB2 -0.0039 0.0118 -0.0032 977 HIS 65 CD2 0.0120 0.0101 0.0090 978 HIS 65 HD2 0.0121 0.0152 0.0132 979 HIS 65 CG 0.0070 0.0084 0.0033 980 HIS 65 NE2 0.0174 0.0040 0.0085 981 HIS 65 HE2 0.0219 0.0035 0.0119 982 HIS 65 ND1 0.0091 0.0012 -0.0008 983 HIS 65 HD1 0.0064 -0.0014 -0.0053 984 HIS 65 CE1 0.0154 -0.0012 0.0025 985 HIS 65 HE1 0.0187 -0.0067 0.0009 986 HIS 65 C 0.0048 0.0138 0.0058 987 HIS 65 O 0.0046 0.0196 0.0105 988 HIS 66 N -0.0002 0.0082 0.0037 989 HIS 66 HN 0.0012 0.0107 0.0019 990 HIS 66 CA 0.0023 0.0108 0.0057 991 HIS 66 HA 0.0054 0.0151 0.0047 992 HIS 66 CB 0.0005 0.0100 0.0015 993 HIS 66 HB1 0.0028 0.0123 0.0030 994 HIS 66 HB2 -0.0026 0.0057 0.0022 995 HIS 66 CD2 -0.0029 0.0102 -0.0110 996 HIS 66 HD2 -0.0055 0.0069 -0.0112 997 HIS 66 CG 0.0001 0.0120 -0.0057 998 HIS 66 NE2 -0.0018 0.0136 -0.0165 999 HIS 66 HE2 -0.0031 0.0136 -0.0212 1000 HIS 66 ND1 0.0030 0.0164 -0.0077 1001 HIS 66 HD1 0.0055 0.0186 -0.0049 1002 HIS 66 CE1 0.0017 0.0173 -0.0142 1003 HIS 66 HE1 0.0034 0.0205 -0.0175 1004 HIS 66 C 0.0035 0.0095 0.0131 1005 HIS 66 O 0.0021 0.0064 0.0169 1006 LEU 67 N 0.0023 0.0027 0.0050 1007 LEU 67 HN 0.0018 0.0007 0.0070 1008 LEU 67 CA 0.0030 0.0015 0.0024 1009 LEU 67 HA 0.0038 0.0024 -0.0004 1010 LEU 67 CB 0.0031 -0.0030 0.0022 1011 LEU 67 HB1 0.0023 -0.0040 0.0050 1012 LEU 67 HB2 0.0032 -0.0042 0.0017 1013 LEU 67 CG 0.0039 -0.0046 -0.0009 1014 LEU 67 HG 0.0037 -0.0041 -0.0000 1015 LEU 67 CD1 0.0050 -0.0026 -0.0048 1016 LEU 67 HD11 0.0049 0.0005 -0.0047 1017 LEU 67 HD12 0.0052 -0.0027 -0.0056 1018 LEU 67 HD13 0.0056 -0.0042 -0.0069 1019 LEU 67 CD2 0.0041 -0.0090 -0.0013 1020 LEU 67 HD21 0.0046 -0.0103 -0.0034 1021 LEU 67 HD22 0.0043 -0.0096 -0.0023 1022 LEU 67 HD23 0.0033 -0.0105 0.0014 1023 LEU 67 C 0.0028 0.0038 0.0030 1024 LEU 67 O 0.0021 0.0031 0.0057 1025 HIS 68 N 0.0021 0.0047 -0.0003 1026 HIS 68 HN 0.0035 0.0062 -0.0017 1027 HIS 68 CA 0.0018 0.0042 0.0001 1028 HIS 68 HA -0.0004 0.0046 0.0017 1029 HIS 68 CB 0.0031 0.0066 -0.0016 1030 HIS 68 HB1 0.0053 0.0063 -0.0032 1031 HIS 68 HB2 0.0022 0.0092 -0.0016 1032 HIS 68 CD2 0.0043 0.0064 -0.0025 1033 HIS 68 HD2 0.0065 0.0065 -0.0042 1034 HIS 68 CG 0.0026 0.0064 -0.0011 1035 HIS 68 NE2 0.0027 0.0062 -0.0012 1036 HIS 68 HE2 0.0034 0.0057 -0.0015 1037 HIS 68 ND1 -0.0000 0.0062 0.0010 1038 HIS 68 HD1 -0.0017 0.0061 0.0023 1039 HIS 68 CE1 0.0002 0.0060 0.0009 1040 HIS 68 HE1 -0.0015 0.0058 0.0022 1041 HIS 68 C 0.0029 0.0006 0.0003 1042 HIS 68 O 0.0049 -0.0010 -0.0008 1043 GLY 69 N 0.0051 -0.0037 -0.0070 1044 GLY 69 HN 0.0057 -0.0043 -0.0073 1045 GLY 69 CA 0.0044 -0.0062 -0.0097 1046 GLY 69 HA1 0.0040 -0.0080 -0.0117 1047 GLY 69 HA2 0.0018 -0.0051 -0.0098 1048 GLY 69 C 0.0078 -0.0076 -0.0095 1049 GLY 69 O 0.0072 -0.0081 -0.0102 1050 ASP 70 N -0.0011 -0.0089 -0.0014 1051 ASP 70 HN -0.0057 -0.0060 -0.0022 1052 ASP 70 CA 0.0053 -0.0110 -0.0012 1053 ASP 70 HA 0.0072 -0.0166 0.0011 1054 ASP 70 CB 0.0024 -0.0107 -0.0010 1055 ASP 70 HB1 0.0069 -0.0133 -0.0004 1056 ASP 70 HB2 0.0010 -0.0051 -0.0034 1057 ASP 70 CG -0.0051 -0.0150 0.0019 1058 ASP 70 OD1 -0.0044 -0.0217 0.0050 1059 ASP 70 OD2 -0.0117 -0.0114 0.0011 1060 ASP 70 C 0.0124 -0.0063 -0.0043 1061 ASP 70 O 0.0117 0.0000 -0.0071 1062 HIS 71 N 0.0030 -0.0061 -0.0052 1063 HIS 71 HN 0.0032 -0.0091 -0.0047 1064 HIS 71 CA 0.0066 -0.0036 -0.0034 1065 HIS 71 HA 0.0080 -0.0043 -0.0025 1066 HIS 71 CB 0.0091 -0.0053 -0.0017 1067 HIS 71 HB1 0.0120 -0.0036 -0.0002 1068 HIS 71 HB2 0.0078 -0.0048 -0.0025 1069 HIS 71 CD2 0.0085 -0.0134 -0.0011 1070 HIS 71 HD2 0.0071 -0.0134 -0.0020 1071 HIS 71 CG 0.0096 -0.0100 -0.0009 1072 HIS 71 NE2 0.0096 -0.0171 -0.0000 1073 HIS 71 HE2 0.0091 -0.0201 0.0001 1074 HIS 71 ND1 0.0114 -0.0115 0.0004 1075 HIS 71 HD1 0.0124 -0.0097 0.0008 1076 HIS 71 CE1 0.0113 -0.0158 0.0008 1077 HIS 71 HE1 0.0125 -0.0180 0.0018 1078 HIS 71 C 0.0066 0.0014 -0.0040 1079 HIS 71 O 0.0080 0.0034 -0.0034 1080 SER 72 N 0.0047 -0.0006 -0.0054 1081 SER 72 HN 0.0044 -0.0010 -0.0055 1082 SER 72 CA 0.0042 -0.0010 -0.0045 1083 SER 72 HA 0.0045 -0.0006 -0.0047 1084 SER 72 CB 0.0042 -0.0006 -0.0031 1085 SER 72 HB1 0.0039 -0.0008 -0.0024 1086 SER 72 HB2 0.0038 -0.0010 -0.0028 1087 SER 72 OG 0.0050 0.0005 -0.0028 1088 SER 72 HG1 0.0051 0.0007 -0.0031 1089 SER 72 C 0.0034 -0.0022 -0.0047 1090 SER 72 O 0.0029 -0.0026 -0.0039 1091 LEU 73 N -0.0016 -0.0036 -0.0041 1092 LEU 73 HN -0.0023 -0.0029 -0.0035 1093 LEU 73 CA -0.0014 -0.0027 -0.0038 1094 LEU 73 HA -0.0005 -0.0035 -0.0045 1095 LEU 73 CB -0.0003 -0.0004 -0.0035 1096 LEU 73 HB1 0.0001 0.0001 -0.0035 1097 LEU 73 HB2 -0.0014 0.0006 -0.0027 1098 LEU 73 CG 0.0016 -0.0001 -0.0042 1099 LEU 73 HG 0.0013 -0.0007 -0.0042 1100 LEU 73 CD1 0.0024 0.0021 -0.0037 1101 LEU 73 HD11 0.0038 0.0024 -0.0042 1102 LEU 73 HD12 0.0013 0.0030 -0.0030 1103 LEU 73 HD13 0.0029 0.0027 -0.0037 1104 LEU 73 CD2 0.0032 -0.0014 -0.0052 1105 LEU 73 HD21 0.0027 -0.0031 -0.0056 1106 LEU 73 HD22 0.0046 -0.0011 -0.0057 1107 LEU 73 HD23 0.0037 -0.0009 -0.0053 1108 LEU 73 C -0.0035 -0.0025 -0.0030 1109 LEU 73 O -0.0048 -0.0020 -0.0022 1110 PHE 74 N -0.0011 -0.0001 -0.0045 1111 PHE 74 HN -0.0012 -0.0006 -0.0040 1112 PHE 74 CA -0.0021 -0.0003 -0.0047 1113 PHE 74 HA -0.0019 0.0002 -0.0053 1114 PHE 74 CB -0.0021 -0.0011 -0.0038 1115 PHE 74 HB1 -0.0028 -0.0013 -0.0039 1116 PHE 74 HB2 -0.0021 -0.0016 -0.0032 1117 PHE 74 CG -0.0010 -0.0009 -0.0035 1118 PHE 74 CD1 0.0000 -0.0010 -0.0029 1119 PHE 74 HD1 0.0001 -0.0012 -0.0026 1120 PHE 74 CE1 0.0010 -0.0009 -0.0026 1121 PHE 74 HE1 0.0018 -0.0009 -0.0021 1122 PHE 74 CZ 0.0010 -0.0006 -0.0029 1123 PHE 74 HZ 0.0018 -0.0005 -0.0026 1124 PHE 74 CD2 -0.0010 -0.0006 -0.0038 1125 PHE 74 HD2 -0.0018 -0.0005 -0.0043 1126 PHE 74 CE2 0.0000 -0.0005 -0.0035 1127 PHE 74 HE2 0.0000 -0.0002 -0.0038 1128 PHE 74 C -0.0033 -0.0005 -0.0051 1129 PHE 74 O -0.0035 -0.0007 -0.0050 1130 HIS 75 N 0.0002 0.0034 -0.0038 1131 HIS 75 HN -0.0034 0.0015 -0.0031 1132 HIS 75 CA 0.0032 0.0063 -0.0015 1133 HIS 75 HA 0.0071 0.0079 -0.0030 1134 HIS 75 CB 0.0020 0.0086 0.0045 1135 HIS 75 HB1 -0.0021 0.0070 0.0061 1136 HIS 75 HB2 0.0028 0.0095 0.0052 1137 HIS 75 CD2 0.0083 0.0134 0.0063 1138 HIS 75 HD2 0.0101 0.0126 0.0026 1139 HIS 75 CG 0.0047 0.0119 0.0076 1140 HIS 75 NE2 0.0092 0.0163 0.0109 1141 HIS 75 HE2 0.0116 0.0179 0.0113 1142 HIS 75 ND1 0.0035 0.0139 0.0130 1143 HIS 75 HD1 0.0011 0.0135 0.0150 1144 HIS 75 CE1 0.0064 0.0165 0.0148 1145 HIS 75 HE1 0.0064 0.0186 0.0188 1146 HIS 75 C 0.0021 0.0050 -0.0027 1147 HIS 75 O -0.0022 0.0029 -0.0018 1148 LEU 76 N 0.0030 -0.0026 -0.0009 1149 LEU 76 HN 0.0056 -0.0024 -0.0003 1150 LEU 76 CA 0.0020 -0.0047 -0.0032 1151 LEU 76 HA -0.0005 -0.0053 -0.0043 1152 LEU 76 CB 0.0052 -0.0070 -0.0051 1153 LEU 76 HB1 0.0043 -0.0086 -0.0070 1154 LEU 76 HB2 0.0076 -0.0064 -0.0041 1155 LEU 76 CG 0.0064 -0.0079 -0.0059 1156 LEU 76 HG 0.0072 -0.0062 -0.0041 1157 LEU 76 CD1 0.0098 -0.0099 -0.0075 1158 LEU 76 HD11 0.0092 -0.0115 -0.0093 1159 LEU 76 HD12 0.0106 -0.0106 -0.0081 1160 LEU 76 HD13 0.0121 -0.0090 -0.0062 1161 LEU 76 CD2 0.0033 -0.0090 -0.0076 1162 LEU 76 HD21 0.0008 -0.0076 -0.0064 1163 LEU 76 HD22 0.0042 -0.0097 -0.0081 1164 LEU 76 HD23 0.0025 -0.0107 -0.0094 1165 LEU 76 C 0.0016 -0.0038 -0.0024 1166 LEU 76 O 0.0042 -0.0030 -0.0012 1167 GLU 77 N 0.0044 0.0031 -0.0010 1168 GLU 77 HN 0.0031 0.0020 -0.0014 1169 GLU 77 CA 0.0022 0.0045 -0.0006 1170 GLU 77 HA 0.0038 0.0060 0.0000 1171 GLU 77 CB -0.0010 0.0066 0.0002 1172 GLU 77 HB1 -0.0026 0.0075 0.0004 1173 GLU 77 HB2 -0.0028 0.0051 -0.0004 1174 GLU 77 CG 0.0004 0.0098 0.0013 1175 GLU 77 HG1 0.0011 0.0091 0.0011 1176 GLU 77 HG2 0.0029 0.0107 0.0017 1177 GLU 77 CD -0.0023 0.0127 0.0023 1178 GLU 77 OE1 -0.0051 0.0125 0.0022 1179 GLU 77 OE2 -0.0014 0.0155 0.0034 1180 GLU 77 C 0.0009 0.0015 -0.0017 1181 GLU 77 O -0.0011 -0.0007 -0.0025 1182 HIS 78 N 0.0029 0.0025 0.0002 1183 HIS 78 HN 0.0043 0.0034 0.0013 1184 HIS 78 CA 0.0034 0.0008 -0.0017 1185 HIS 78 HA 0.0021 -0.0002 -0.0030 1186 HIS 78 CB 0.0065 0.0002 -0.0024 1187 HIS 78 HB1 0.0070 -0.0008 -0.0035 1188 HIS 78 HB2 0.0078 0.0014 -0.0009 1189 HIS 78 CD2 0.0085 -0.0001 -0.0026 1190 HIS 78 HD2 0.0093 0.0012 -0.0011 1191 HIS 78 CG 0.0072 -0.0007 -0.0034 1192 HIS 78 NE2 0.0089 -0.0015 -0.0042 1193 HIS 78 HE2 0.0098 -0.0014 -0.0041 1194 HIS 78 ND1 0.0067 -0.0025 -0.0055 1195 HIS 78 HD1 0.0058 -0.0034 -0.0066 1196 HIS 78 CE1 0.0078 -0.0029 -0.0059 1197 HIS 78 HE1 0.0077 -0.0042 -0.0075 1198 HIS 78 C 0.0026 0.0011 -0.0015 1199 HIS 78 O 0.0035 0.0024 0.0001 1200 HIS 79 N 0.0080 -0.0014 -0.0076 1201 HIS 79 HN 0.0081 -0.0035 -0.0080 1202 HIS 79 CA 0.0050 -0.0018 -0.0080 1203 HIS 79 HA 0.0059 -0.0004 -0.0077 1204 HIS 79 CB 0.0010 -0.0001 -0.0082 1205 HIS 79 HB1 -0.0013 -0.0009 -0.0087 1206 HIS 79 HB2 0.0002 -0.0014 -0.0086 1207 HIS 79 CD2 -0.0001 0.0064 -0.0071 1208 HIS 79 HD2 -0.0005 0.0056 -0.0073 1209 HIS 79 CG 0.0007 0.0041 -0.0074 1210 HIS 79 NE2 -0.0006 0.0100 -0.0064 1211 HIS 79 HE2 -0.0012 0.0124 -0.0060 1212 HIS 79 ND1 0.0007 0.0063 -0.0070 1213 HIS 79 HD1 0.0011 0.0054 -0.0071 1214 HIS 79 CE1 -0.0001 0.0098 -0.0064 1215 HIS 79 HE1 -0.0003 0.0123 -0.0059 1216 HIS 79 C 0.0043 -0.0060 -0.0090 1217 HIS 79 O 0.0031 -0.0081 -0.0095 1218 GLY 80 N -0.0003 0.0308 0.0039 1219 GLY 80 HN 0.0148 0.0477 0.0157 1220 GLY 80 CA 0.0013 -0.0125 -0.0182 1221 GLY 80 HA1 -0.0326 -0.0206 -0.0294 1222 GLY 80 HA2 0.0209 -0.0185 -0.0173 1223 GLY 80 C 0.0241 -0.0384 -0.0269 1224 GLY 80 O 0.0615 -0.0320 -0.0159 1225 GLY 81 N 0.0026 0.0578 0.0150 1226 GLY 81 HN 0.0192 0.0608 0.0347 1227 GLY 81 CA -0.0064 0.0615 0.0073 1228 GLY 81 HA1 0.0019 0.0774 0.0252 1229 GLY 81 HA2 -0.0272 0.0715 -0.0097 1230 GLY 81 C 0.0021 0.0292 -0.0017 1231 GLY 81 O -0.0070 0.0275 -0.0125 1232 LYS 82 N -0.0014 0.0041 -0.0036 1233 LYS 82 HN 0.0014 0.0023 -0.0029 1234 LYS 82 CA -0.0023 0.0008 -0.0037 1235 LYS 82 HA -0.0036 0.0039 -0.0041 1236 LYS 82 CB 0.0033 -0.0024 -0.0022 1237 LYS 82 HB1 0.0025 -0.0051 -0.0022 1238 LYS 82 HB2 0.0046 -0.0055 -0.0017 1239 LYS 82 CG 0.0084 0.0019 -0.0012 1240 LYS 82 HG1 0.0089 0.0049 -0.0012 1241 LYS 82 HG2 0.0072 0.0048 -0.0016 1242 LYS 82 CD 0.0142 -0.0012 0.0003 1243 LYS 82 HD1 0.0139 -0.0038 0.0004 1244 LYS 82 HD2 0.0149 -0.0044 0.0006 1245 LYS 82 CE 0.0194 0.0031 0.0013 1246 LYS 82 HE1 0.0235 0.0006 0.0024 1247 LYS 82 HE2 0.0198 0.0057 0.0013 1248 LYS 82 NZ 0.0189 0.0075 0.0010 1249 LYS 82 HZ1 0.0184 0.0053 0.0010 1250 LYS 82 HZ2 0.0153 0.0103 0.0000 1251 LYS 82 HZ3 0.0226 0.0102 0.0017 1252 LYS 82 C -0.0072 -0.0038 -0.0046 1253 LYS 82 O -0.0081 -0.0067 -0.0046 1254 VAL 83 N -0.0018 -0.0032 -0.0046 1255 VAL 83 HN -0.0019 -0.0034 -0.0047 1256 VAL 83 CA -0.0016 -0.0030 -0.0046 1257 VAL 83 HA -0.0015 -0.0027 -0.0044 1258 VAL 83 CB -0.0012 -0.0030 -0.0049 1259 VAL 83 HB -0.0010 -0.0030 -0.0049 1260 VAL 83 CG1 -0.0013 -0.0034 -0.0051 1261 VAL 83 HG11 -0.0010 -0.0035 -0.0053 1262 VAL 83 HG12 -0.0014 -0.0036 -0.0052 1263 VAL 83 HG13 -0.0014 -0.0035 -0.0051 1264 VAL 83 CG2 -0.0010 -0.0028 -0.0048 1265 VAL 83 HG21 -0.0007 -0.0028 -0.0050 1266 VAL 83 HG22 -0.0012 -0.0029 -0.0047 1267 VAL 83 HG23 -0.0010 -0.0025 -0.0046 1268 VAL 83 C -0.0019 -0.0031 -0.0045 1269 VAL 83 O -0.0021 -0.0034 -0.0046 1270 SER 84 N -0.0029 -0.0037 -0.0029 1271 SER 84 HN -0.0025 -0.0031 -0.0028 1272 SER 84 CA -0.0033 -0.0026 -0.0028 1273 SER 84 HA -0.0037 -0.0033 -0.0030 1274 SER 84 CB -0.0048 -0.0013 -0.0028 1275 SER 84 HB1 -0.0044 -0.0004 -0.0026 1276 SER 84 HB2 -0.0059 -0.0020 -0.0032 1277 SER 84 OG -0.0053 -0.0003 -0.0028 1278 SER 84 HG1 -0.0063 0.0003 -0.0028 1279 SER 84 C -0.0017 -0.0016 -0.0024 1280 SER 84 O -0.0007 -0.0012 -0.0021 1281 ILE 85 N -0.0024 -0.0014 -0.0033 1282 ILE 85 HN -0.0032 -0.0017 -0.0034 1283 ILE 85 CA -0.0010 -0.0010 -0.0031 1284 ILE 85 HA -0.0003 -0.0007 -0.0030 1285 ILE 85 CB -0.0005 -0.0022 -0.0032 1286 ILE 85 HB -0.0012 -0.0022 -0.0033 1287 ILE 85 CG2 0.0011 -0.0018 -0.0030 1288 ILE 85 HG21 0.0015 -0.0027 -0.0031 1289 ILE 85 HG22 0.0011 -0.0008 -0.0029 1290 ILE 85 HG23 0.0018 -0.0017 -0.0029 1291 ILE 85 CG1 -0.0005 -0.0037 -0.0034 1292 ILE 85 HG11 -0.0001 -0.0045 -0.0034 1293 ILE 85 HG12 -0.0017 -0.0040 -0.0035 1294 ILE 85 CD 0.0003 -0.0038 -0.0033 1295 ILE 85 HD1 0.0001 -0.0049 -0.0035 1296 ILE 85 HD2 0.0015 -0.0038 -0.0032 1297 ILE 85 HD3 -0.0000 -0.0030 -0.0033 1298 ILE 85 C -0.0013 0.0004 -0.0030 1299 ILE 85 O -0.0021 0.0004 -0.0031 1300 LYS 86 N 0.0032 0.0061 -0.0033 1301 LYS 86 HN 0.0049 0.0072 -0.0038 1302 LYS 86 CA 0.0020 0.0064 -0.0019 1303 LYS 86 HA 0.0003 0.0048 -0.0019 1304 LYS 86 CB 0.0014 0.0083 0.0007 1305 LYS 86 HB1 0.0004 0.0079 0.0013 1306 LYS 86 HB2 0.0002 0.0083 0.0019 1307 LYS 86 CG 0.0036 0.0108 0.0012 1308 LYS 86 HG1 0.0045 0.0113 0.0008 1309 LYS 86 HG2 0.0049 0.0108 0.0001 1310 LYS 86 CD 0.0027 0.0125 0.0038 1311 LYS 86 HD1 0.0019 0.0120 0.0040 1312 LYS 86 HD2 0.0013 0.0122 0.0049 1313 LYS 86 CE 0.0047 0.0150 0.0045 1314 LYS 86 HE1 0.0054 0.0156 0.0045 1315 LYS 86 HE2 0.0062 0.0151 0.0033 1316 LYS 86 NZ 0.0038 0.0164 0.0069 1317 LYS 86 HZ1 0.0020 0.0156 0.0078 1318 LYS 86 HZ2 0.0043 0.0166 0.0067 1319 LYS 86 HZ3 0.0046 0.0180 0.0078 1320 LYS 86 C 0.0035 0.0068 -0.0028 1321 LYS 86 O 0.0056 0.0074 -0.0043 1322 GLY 87 N 0.0041 0.0073 -0.0007 1323 GLY 87 HN 0.0038 0.0076 -0.0009 1324 GLY 87 CA 0.0037 0.0074 0.0002 1325 GLY 87 HA1 0.0030 0.0079 0.0001 1326 GLY 87 HA2 0.0041 0.0071 0.0004 1327 GLY 87 C 0.0037 0.0073 0.0012 1328 GLY 87 O 0.0041 0.0070 0.0012 1329 HIS 88 N 0.0028 0.0124 0.0033 1330 HIS 88 HN -0.0015 0.0150 0.0026 1331 HIS 88 CA 0.0022 0.0057 0.0061 1332 HIS 88 HA 0.0052 0.0033 0.0068 1333 HIS 88 CB -0.0052 0.0035 0.0077 1334 HIS 88 HB1 -0.0084 0.0054 0.0073 1335 HIS 88 HB2 -0.0073 0.0054 0.0072 1336 HIS 88 CD2 -0.0098 -0.0075 0.0128 1337 HIS 88 HD2 -0.0139 -0.0065 0.0127 1338 HIS 88 CG -0.0056 -0.0036 0.0107 1339 HIS 88 NE2 -0.0076 -0.0135 0.0150 1340 HIS 88 HE2 -0.0095 -0.0176 0.0169 1341 HIS 88 ND1 -0.0009 -0.0070 0.0117 1342 HIS 88 HD1 0.0027 -0.0053 0.0106 1343 HIS 88 CE1 -0.0023 -0.0130 0.0143 1344 HIS 88 HE1 0.0005 -0.0170 0.0156 1345 HIS 88 C 0.0055 0.0036 0.0066 1346 HIS 88 O 0.0060 0.0073 0.0051 1347 HIS 89 N 0.0066 -0.0014 0.0074 1348 HIS 89 HN -0.0002 -0.0083 0.0073 1349 HIS 89 CA 0.0182 -0.0052 0.0009 1350 HIS 89 HA 0.0165 -0.0150 -0.0024 1351 HIS 89 CB 0.0234 0.0002 0.0010 1352 HIS 89 HB1 0.0317 -0.0039 -0.0041 1353 HIS 89 HB2 0.0260 0.0102 0.0042 1354 HIS 89 CD2 0.0090 0.0050 0.0090 1355 HIS 89 HD2 0.0102 0.0149 0.0127 1356 HIS 89 CG 0.0142 -0.0026 0.0037 1357 HIS 89 NE2 0.0020 -0.0025 0.0088 1358 HIS 89 HE2 -0.0026 0.0002 0.0118 1359 HIS 89 ND1 0.0104 -0.0147 0.0002 1360 HIS 89 HD1 0.0127 -0.0223 -0.0039 1361 HIS 89 CE1 0.0031 -0.0143 0.0034 1362 HIS 89 HE1 -0.0013 -0.0222 0.0019 1363 HIS 89 C 0.0277 -0.0029 -0.0020 1364 HIS 89 O 0.0384 -0.0046 -0.0071 1365 HIS 90 N 0.0104 0.0066 0.0010 1366 HIS 90 HN 0.0121 0.0065 -0.0003 1367 HIS 90 CA 0.0113 0.0065 0.0002 1368 HIS 90 HA 0.0140 0.0065 -0.0012 1369 HIS 90 CB 0.0120 0.0078 0.0035 1370 HIS 90 HB1 0.0122 0.0076 0.0028 1371 HIS 90 HB2 0.0096 0.0081 0.0055 1372 HIS 90 CD2 0.0163 0.0099 0.0068 1373 HIS 90 HD2 0.0146 0.0097 0.0074 1374 HIS 90 CG 0.0154 0.0091 0.0051 1375 HIS 90 NE2 0.0199 0.0109 0.0078 1376 HIS 90 HE2 0.0212 0.0117 0.0091 1377 HIS 90 ND1 0.0185 0.0098 0.0053 1378 HIS 90 HD1 0.0186 0.0096 0.0046 1379 HIS 90 CE1 0.0211 0.0109 0.0069 1380 HIS 90 HE1 0.0238 0.0116 0.0074 1381 HIS 90 C 0.0089 0.0051 -0.0024 1382 HIS 90 O 0.0090 0.0050 -0.0028 1383 HIS 91 N 0.0073 0.0038 -0.0072 1384 HIS 91 HN 0.0069 0.0035 -0.0076 1385 HIS 91 CA 0.0089 0.0049 -0.0058 1386 HIS 91 HA 0.0099 0.0047 -0.0061 1387 HIS 91 CB 0.0103 0.0049 -0.0058 1388 HIS 91 HB1 0.0116 0.0057 -0.0048 1389 HIS 91 HB2 0.0094 0.0051 -0.0055 1390 HIS 91 CD2 0.0115 0.0029 -0.0086 1391 HIS 91 HD2 0.0108 0.0030 -0.0084 1392 HIS 91 CG 0.0114 0.0037 -0.0075 1393 HIS 91 NE2 0.0126 0.0019 -0.0100 1394 HIS 91 HE2 0.0129 0.0011 -0.0111 1395 HIS 91 ND1 0.0125 0.0032 -0.0082 1396 HIS 91 HD1 0.0128 0.0036 -0.0076 1397 HIS 91 CE1 0.0132 0.0021 -0.0097 1398 HIS 91 HE1 0.0141 0.0015 -0.0106 1399 HIS 91 C 0.0080 0.0062 -0.0040 1400 HIS 91 O 0.0062 0.0064 -0.0036 1401 TYR 92 N 0.0028 0.0063 -0.0046 1402 TYR 92 HN 0.0021 0.0059 -0.0040 1403 TYR 92 CA 0.0026 0.0056 -0.0044 1404 TYR 92 HA 0.0033 0.0063 -0.0050 1405 TYR 92 CB 0.0011 0.0059 -0.0031 1406 TYR 92 HB1 0.0009 0.0052 -0.0029 1407 TYR 92 HB2 0.0004 0.0054 -0.0024 1408 TYR 92 CG 0.0007 0.0080 -0.0029 1409 TYR 92 CD1 0.0003 0.0092 -0.0027 1410 TYR 92 HD1 0.0003 0.0087 -0.0027 1411 TYR 92 CE1 0.0000 0.0111 -0.0026 1412 TYR 92 HE1 -0.0002 0.0120 -0.0024 1413 TYR 92 CZ 0.0001 0.0118 -0.0027 1414 TYR 92 OH -0.0002 0.0137 -0.0026 1415 TYR 92 HH -0.0000 0.0139 -0.0027 1416 TYR 92 CD2 0.0007 0.0086 -0.0030 1417 TYR 92 HD2 0.0010 0.0077 -0.0031 1418 TYR 92 CE2 0.0004 0.0105 -0.0028 1419 TYR 92 HE2 0.0004 0.0110 -0.0029 1420 TYR 92 C 0.0031 0.0035 -0.0046 1421 TYR 92 O 0.0027 0.0024 -0.0042 1422 ILE 93 N -0.0015 0.0012 -0.0024 1423 ILE 93 HN -0.0024 0.0013 -0.0025 1424 ILE 93 CA -0.0006 0.0008 -0.0013 1425 ILE 93 HA 0.0005 0.0009 -0.0016 1426 ILE 93 CB -0.0009 0.0006 -0.0007 1427 ILE 93 HB -0.0020 0.0005 -0.0004 1428 ILE 93 CG2 -0.0007 0.0010 -0.0019 1429 ILE 93 HG21 -0.0009 0.0009 -0.0016 1430 ILE 93 HG22 0.0004 0.0012 -0.0024 1431 ILE 93 HG23 -0.0015 0.0013 -0.0027 1432 ILE 93 CG1 0.0001 0.0002 0.0004 1433 ILE 93 HG11 0.0012 0.0003 0.0001 1434 ILE 93 HG12 0.0001 -0.0001 0.0012 1435 ILE 93 CD -0.0004 -0.0000 0.0012 1436 ILE 93 HD1 -0.0014 -0.0001 0.0016 1437 ILE 93 HD2 0.0004 -0.0003 0.0020 1438 ILE 93 HD3 -0.0004 0.0002 0.0005 1439 ILE 93 C -0.0009 0.0004 -0.0002 1440 ILE 93 O -0.0020 0.0003 0.0003 1441 SER 94 N -0.0013 -0.0009 0.0011 1442 SER 94 HN 0.0004 -0.0002 0.0011 1443 SER 94 CA -0.0005 -0.0006 0.0015 1444 SER 94 HA -0.0026 -0.0015 0.0013 1445 SER 94 CB 0.0018 0.0003 -0.0012 1446 SER 94 HB1 0.0041 0.0013 -0.0008 1447 SER 94 HB2 0.0009 -0.0001 -0.0036 1448 SER 94 OG 0.0021 0.0005 -0.0015 1449 SER 94 HG1 0.0032 0.0010 0.0003 1450 SER 94 C 0.0009 0.0001 0.0049 1451 SER 94 O 0.0029 0.0010 0.0059 1452 ALA 95 N 0.0009 0.0019 0.0062 1453 ALA 95 HN 0.0001 0.0017 0.0059 1454 ALA 95 CA 0.0017 0.0028 0.0085 1455 ALA 95 HA 0.0023 0.0030 0.0088 1456 ALA 95 CB -0.0003 0.0031 0.0102 1457 ALA 95 HB1 -0.0009 0.0029 0.0099 1458 ALA 95 HB2 0.0003 0.0038 0.0119 1459 ALA 95 HB3 -0.0018 0.0028 0.0100 1460 ALA 95 C 0.0037 0.0032 0.0087 1461 ALA 95 O 0.0035 0.0030 0.0081 1462 ASP 96 N 0.0104 0.0016 0.0130 1463 ASP 96 HN 0.0096 0.0011 0.0120 1464 ASP 96 CA 0.0141 0.0018 0.0153 1465 ASP 96 HA 0.0155 0.0009 0.0153 1466 ASP 96 CB 0.0163 0.0001 0.0148 1467 ASP 96 HB1 0.0191 0.0003 0.0166 1468 ASP 96 HB2 0.0148 0.0009 0.0148 1469 ASP 96 CG 0.0169 -0.0033 0.0118 1470 ASP 96 OD1 0.0183 -0.0048 0.0110 1471 ASP 96 OD2 0.0162 -0.0043 0.0102 1472 ASP 96 C 0.0135 0.0052 0.0184 1473 ASP 96 O 0.0105 0.0071 0.0186 1474 HIS 97 N 0.0099 0.0102 0.0065 1475 HIS 97 HN 0.0103 0.0108 0.0054 1476 HIS 97 CA 0.0085 0.0075 0.0117 1477 HIS 97 HA 0.0048 0.0080 0.0121 1478 HIS 97 CB 0.0072 0.0061 0.0146 1479 HIS 97 HB1 0.0060 0.0040 0.0185 1480 HIS 97 HB2 0.0110 0.0054 0.0143 1481 HIS 97 CD2 -0.0030 0.0086 0.0137 1482 HIS 97 HD2 -0.0053 0.0078 0.0160 1483 HIS 97 CG 0.0025 0.0081 0.0127 1484 HIS 97 NE2 -0.0054 0.0106 0.0111 1485 HIS 97 HE2 -0.0094 0.0118 0.0104 1486 HIS 97 ND1 0.0037 0.0097 0.0096 1487 HIS 97 HD1 0.0075 0.0096 0.0083 1488 HIS 97 CE1 -0.0012 0.0112 0.0087 1489 HIS 97 HE1 -0.0018 0.0127 0.0062 1490 HIS 97 C 0.0130 0.0051 0.0142 1491 HIS 97 O 0.0118 0.0032 0.0180 1492 HIS 98 N 0.0272 0.0035 0.0148 1493 HIS 98 HN 0.0274 -0.0012 0.0164 1494 HIS 98 CA 0.0222 0.0048 0.0113 1495 HIS 98 HA 0.0208 0.0090 0.0090 1496 HIS 98 CB 0.0236 0.0060 0.0118 1497 HIS 98 HB1 0.0252 0.0018 0.0141 1498 HIS 98 HB2 0.0270 0.0103 0.0127 1499 HIS 98 CD2 0.0162 0.0046 0.0074 1500 HIS 98 HD2 0.0173 0.0006 0.0093 1501 HIS 98 CG 0.0186 0.0074 0.0081 1502 HIS 98 NE2 0.0117 0.0079 0.0035 1503 HIS 98 HE2 0.0091 0.0071 0.0020 1504 HIS 98 ND1 0.0157 0.0124 0.0047 1505 HIS 98 HD1 0.0166 0.0152 0.0044 1506 HIS 98 CE1 0.0117 0.0125 0.0021 1507 HIS 98 HE1 0.0087 0.0160 -0.0009 1508 HIS 98 C 0.0174 -0.0009 0.0098 1509 HIS 98 O 0.0184 -0.0063 0.0121 1510 GLY 99 N 0.0133 0.0020 0.0153 1511 GLY 99 HN 0.0129 0.0066 0.0136 1512 GLY 99 CA 0.0078 -0.0026 0.0145 1513 GLY 99 HA1 0.0084 -0.0065 0.0161 1514 GLY 99 HA2 0.0040 -0.0001 0.0121 1515 GLY 99 C 0.0062 -0.0053 0.0148 1516 GLY 99 O 0.0087 -0.0029 0.0150 1517 HIS 100 N -0.0011 -0.0158 0.0248 1518 HIS 100 HN -0.0019 -0.0211 0.0242 1519 HIS 100 CA -0.0031 -0.0156 0.0215 1520 HIS 100 HA -0.0051 -0.0106 0.0175 1521 HIS 100 CB -0.0061 -0.0237 0.0176 1522 HIS 100 HB1 -0.0077 -0.0235 0.0149 1523 HIS 100 HB2 -0.0042 -0.0289 0.0217 1524 HIS 100 CD2 -0.0127 -0.0208 0.0064 1525 HIS 100 HD2 -0.0131 -0.0145 0.0048 1526 HIS 100 CG -0.0096 -0.0255 0.0121 1527 HIS 100 NE2 -0.0153 -0.0259 0.0027 1528 HIS 100 HE2 -0.0180 -0.0245 -0.0019 1529 HIS 100 ND1 -0.0104 -0.0333 0.0120 1530 HIS 100 HD1 -0.0087 -0.0381 0.0155 1531 HIS 100 CE1 -0.0138 -0.0332 0.0063 1532 HIS 100 HE1 -0.0154 -0.0386 0.0045 1533 HIS 100 C -0.0002 -0.0143 0.0261 1534 HIS 100 O 0.0028 -0.0184 0.0315 1535 VAL 101 N 0.0015 -0.0039 0.0133 1536 VAL 101 HN 0.0006 -0.0031 0.0122 1537 VAL 101 CA 0.0013 -0.0033 0.0133 1538 VAL 101 HA 0.0021 -0.0030 0.0151 1539 VAL 101 CB -0.0001 -0.0009 0.0124 1540 VAL 101 HB -0.0009 -0.0012 0.0107 1541 VAL 101 CG1 -0.0005 -0.0002 0.0121 1542 VAL 101 HG11 -0.0007 -0.0016 0.0109 1543 VAL 101 HG12 0.0002 0.0001 0.0137 1544 VAL 101 HG13 -0.0016 0.0015 0.0113 1545 VAL 101 CG2 -0.0000 0.0011 0.0140 1546 VAL 101 HG21 0.0008 0.0014 0.0157 1547 VAL 101 HG22 0.0002 0.0007 0.0142 1548 VAL 101 HG23 -0.0010 0.0029 0.0133 1549 VAL 101 C 0.0014 -0.0054 0.0120 1550 VAL 101 O 0.0010 -0.0068 0.0104 1551 SER 102 N 0.0012 -0.0036 0.0057 1552 SER 102 HN 0.0006 -0.0030 0.0066 1553 SER 102 CA 0.0017 -0.0043 0.0040 1554 SER 102 HA 0.0020 -0.0047 0.0029 1555 SER 102 CB 0.0033 -0.0055 0.0047 1556 SER 102 HB1 0.0041 -0.0061 0.0054 1557 SER 102 HB2 0.0038 -0.0062 0.0034 1558 SER 102 OG 0.0031 -0.0051 0.0060 1559 SER 102 HG1 0.0032 -0.0050 0.0073 1560 SER 102 C 0.0005 -0.0035 0.0030 1561 SER 102 O -0.0009 -0.0024 0.0028 1562 THR 103 N 0.0027 -0.0014 -0.0021 1563 THR 103 HN 0.0031 -0.0017 -0.0020 1564 THR 103 CA 0.0021 -0.0005 -0.0029 1565 THR 103 HA 0.0013 -0.0003 -0.0025 1566 THR 103 CB 0.0026 -0.0000 -0.0039 1567 THR 103 HB 0.0028 -0.0003 -0.0038 1568 THR 103 OG1 0.0019 0.0008 -0.0046 1569 THR 103 HG1 0.0022 0.0010 -0.0052 1570 THR 103 CG2 0.0037 -0.0002 -0.0045 1571 THR 103 HG21 0.0041 0.0001 -0.0053 1572 THR 103 HG22 0.0043 -0.0009 -0.0040 1573 THR 103 HG23 0.0036 0.0000 -0.0047 1574 THR 103 C 0.0018 -0.0003 -0.0030 1575 THR 103 O 0.0025 -0.0007 -0.0029 1576 LYS 104 N 0.0038 0.0024 -0.0080 1577 LYS 104 HN 0.0035 0.0016 -0.0078 1578 LYS 104 CA 0.0037 0.0029 -0.0093 1579 LYS 104 HA 0.0041 0.0038 -0.0092 1580 LYS 104 CB 0.0036 0.0030 -0.0101 1581 LYS 104 HB1 0.0039 0.0036 -0.0096 1582 LYS 104 HB2 0.0036 0.0035 -0.0109 1583 LYS 104 CG 0.0030 0.0019 -0.0103 1584 LYS 104 HG1 0.0027 0.0015 -0.0110 1585 LYS 104 HG2 0.0030 0.0013 -0.0095 1586 LYS 104 CD 0.0030 0.0021 -0.0109 1587 LYS 104 HD1 0.0033 0.0025 -0.0102 1588 LYS 104 HD2 0.0031 0.0028 -0.0117 1589 LYS 104 CE 0.0024 0.0010 -0.0113 1590 LYS 104 HE1 0.0021 0.0007 -0.0120 1591 LYS 104 HE2 0.0023 0.0004 -0.0106 1592 LYS 104 NZ 0.0024 0.0012 -0.0120 1593 LYS 104 HZ1 0.0019 0.0006 -0.0126 1594 LYS 104 HZ2 0.0026 0.0020 -0.0124 1595 LYS 104 HZ3 0.0024 0.0011 -0.0114 1596 LYS 104 C 0.0033 0.0023 -0.0098 1597 LYS 104 O 0.0030 0.0013 -0.0095 1598 GLU 105 N 0.0074 -0.0019 -0.0126 1599 GLU 105 HN 0.0055 -0.0048 -0.0113 1600 GLU 105 CA 0.0106 -0.0015 -0.0084 1601 GLU 105 HA 0.0111 0.0004 -0.0103 1602 GLU 105 CB 0.0089 -0.0063 -0.0040 1603 GLU 105 HB1 0.0084 -0.0082 -0.0019 1604 GLU 105 HB2 0.0055 -0.0084 -0.0060 1605 GLU 105 CG 0.0122 -0.0059 0.0004 1606 GLU 105 HG1 0.0129 -0.0038 -0.0015 1607 GLU 105 HG2 0.0155 -0.0041 0.0029 1608 GLU 105 CD 0.0101 -0.0107 0.0044 1609 GLU 105 OE1 0.0080 -0.0123 0.0034 1610 GLU 105 OE2 0.0108 -0.0128 0.0085 1611 GLU 105 C 0.0152 0.0016 -0.0059 1612 GLU 105 O 0.0154 0.0009 -0.0046 1613 HIS 106 N 0.0058 0.0025 -0.0084 1614 HIS 106 HN 0.0038 0.0038 -0.0136 1615 HIS 106 CA 0.0093 0.0097 -0.0011 1616 HIS 106 HA 0.0092 0.0135 -0.0020 1617 HIS 106 CB 0.0131 0.0056 0.0090 1618 HIS 106 HB1 0.0156 0.0118 0.0138 1619 HIS 106 HB2 0.0136 0.0016 0.0107 1620 HIS 106 CD2 0.0136 -0.0107 0.0129 1621 HIS 106 HD2 0.0137 -0.0160 0.0141 1622 HIS 106 CG 0.0134 -0.0009 0.0106 1623 HIS 106 NE2 0.0134 -0.0132 0.0129 1624 HIS 106 HE2 0.0129 -0.0201 0.0127 1625 HIS 106 ND1 0.0132 0.0029 0.0095 1626 HIS 106 HD1 0.0130 0.0099 0.0080 1627 HIS 106 CE1 0.0132 -0.0048 0.0109 1628 HIS 106 HE1 0.0129 -0.0045 0.0102 1629 HIS 106 C 0.0095 0.0178 -0.0020 1630 HIS 106 O 0.0084 0.0161 -0.0044 1631 HIS 107 N -0.0041 0.0150 -0.0018 1632 HIS 107 HN -0.0044 0.0160 -0.0019 1633 HIS 107 CA -0.0039 0.0113 -0.0020 1634 HIS 107 HA -0.0020 0.0105 -0.0007 1635 HIS 107 CB -0.0037 0.0096 -0.0020 1636 HIS 107 HB1 -0.0055 0.0108 -0.0031 1637 HIS 107 HB2 -0.0017 0.0103 -0.0006 1638 HIS 107 CD2 -0.0062 0.0040 -0.0042 1639 HIS 107 HD2 -0.0083 0.0048 -0.0056 1640 HIS 107 CG -0.0039 0.0058 -0.0025 1641 HIS 107 NE2 -0.0053 0.0006 -0.0039 1642 HIS 107 HE2 -0.0065 -0.0014 -0.0049 1643 HIS 107 ND1 -0.0016 0.0037 -0.0011 1644 HIS 107 HD1 0.0003 0.0044 0.0003 1645 HIS 107 CE1 -0.0026 0.0006 -0.0020 1646 HIS 107 HE1 -0.0013 -0.0017 -0.0014 1647 HIS 107 C -0.0063 0.0097 -0.0038 1648 HIS 107 O -0.0087 0.0109 -0.0054 1649 ASP 108 N -0.0062 0.0023 -0.0071 1650 ASP 108 HN -0.0044 0.0013 -0.0058 1651 ASP 108 CA -0.0080 0.0008 -0.0082 1652 ASP 108 HA -0.0100 0.0009 -0.0096 1653 ASP 108 CB -0.0077 0.0028 -0.0081 1654 ASP 108 HB1 -0.0057 0.0023 -0.0068 1655 ASP 108 HB2 -0.0077 0.0054 -0.0083 1656 ASP 108 CG -0.0099 0.0022 -0.0096 1657 ASP 108 OD1 -0.0115 -0.0000 -0.0105 1658 ASP 108 OD2 -0.0097 0.0041 -0.0096 1659 ASP 108 C -0.0074 -0.0027 -0.0075 1660 ASP 108 O -0.0054 -0.0039 -0.0061 1661 HIS 109 N -0.0121 -0.0023 -0.0005 1662 HIS 109 HN -0.0136 -0.0014 -0.0013 1663 HIS 109 CA -0.0104 -0.0006 -0.0072 1664 HIS 109 HA -0.0066 -0.0027 -0.0057 1665 HIS 109 CB -0.0061 0.0002 -0.0143 1666 HIS 109 HB1 -0.0064 0.0023 -0.0197 1667 HIS 109 HB2 -0.0088 0.0015 -0.0148 1668 HIS 109 CD2 0.0066 -0.0056 -0.0128 1669 HIS 109 HD2 0.0051 -0.0049 -0.0128 1670 HIS 109 CG 0.0022 -0.0036 -0.0133 1671 HIS 109 NE2 0.0139 -0.0089 -0.0120 1672 HIS 109 HE2 0.0183 -0.0109 -0.0115 1673 HIS 109 ND1 0.0069 -0.0057 -0.0129 1674 HIS 109 HD1 0.0053 -0.0050 -0.0129 1675 HIS 109 CE1 0.0138 -0.0089 -0.0120 1676 HIS 109 HE1 0.0187 -0.0112 -0.0113 1677 HIS 109 C -0.0173 0.0031 -0.0092 1678 HIS 109 O -0.0166 0.0040 -0.0127 1679 ASP 110 N -0.0114 -0.0014 -0.0068 1680 ASP 110 HN -0.0114 -0.0001 -0.0093 1681 ASP 110 CA -0.0085 -0.0002 -0.0042 1682 ASP 110 HA -0.0083 -0.0010 -0.0021 1683 ASP 110 CB -0.0060 0.0029 -0.0059 1684 ASP 110 HB1 -0.0038 0.0039 -0.0040 1685 ASP 110 HB2 -0.0064 0.0037 -0.0082 1686 ASP 110 CG -0.0055 0.0039 -0.0072 1687 ASP 110 OD1 -0.0070 0.0023 -0.0064 1688 ASP 110 OD2 -0.0036 0.0064 -0.0087 1689 ASP 110 C -0.0080 -0.0005 -0.0025 1690 ASP 110 O -0.0061 -0.0004 0.0004 1691 THR 111 N -0.0046 -0.0012 -0.0024 1692 THR 111 HN -0.0057 -0.0009 -0.0033 1693 THR 111 CA -0.0037 -0.0009 -0.0021 1694 THR 111 HA -0.0024 -0.0011 -0.0012 1695 THR 111 CB -0.0035 0.0007 -0.0035 1696 THR 111 HB -0.0025 0.0009 -0.0031 1697 THR 111 OG1 -0.0052 0.0009 -0.0047 1698 THR 111 HG1 -0.0056 0.0002 -0.0043 1699 THR 111 CG2 -0.0026 0.0020 -0.0041 1700 THR 111 HG21 -0.0035 0.0018 -0.0045 1701 THR 111 HG22 -0.0024 0.0032 -0.0051 1702 THR 111 HG23 -0.0012 0.0019 -0.0033 1703 THR 111 C -0.0049 -0.0022 -0.0016 1704 THR 111 O -0.0046 -0.0021 -0.0015 1705 THR 112 N -0.0068 -0.0034 -0.0004 1706 THR 112 HN -0.0065 -0.0023 -0.0013 1707 THR 112 CA -0.0065 -0.0050 -0.0006 1708 THR 112 HA -0.0070 -0.0059 0.0006 1709 THR 112 CB -0.0053 -0.0062 -0.0021 1710 THR 112 HB -0.0048 -0.0052 -0.0034 1711 THR 112 OG1 -0.0051 -0.0072 -0.0021 1712 THR 112 HG1 -0.0053 -0.0061 -0.0022 1713 THR 112 CG2 -0.0050 -0.0078 -0.0021 1714 THR 112 HG21 -0.0056 -0.0088 -0.0009 1715 THR 112 HG22 -0.0042 -0.0087 -0.0032 1716 THR 112 HG23 -0.0050 -0.0072 -0.0023 1717 THR 112 C -0.0065 -0.0039 -0.0008 1718 THR 112 O -0.0062 -0.0025 -0.0018 1719 PHE 113 N -0.0061 -0.0001 0.0031 1720 PHE 113 HN -0.0062 -0.0001 0.0031 1721 PHE 113 CA -0.0060 -0.0003 0.0035 1722 PHE 113 HA -0.0060 -0.0003 0.0035 1723 PHE 113 CB -0.0057 -0.0002 0.0037 1724 PHE 113 HB1 -0.0056 -0.0004 0.0040 1725 PHE 113 HB2 -0.0057 -0.0003 0.0038 1726 PHE 113 CG -0.0054 0.0001 0.0036 1727 PHE 113 CD1 -0.0052 0.0002 0.0036 1728 PHE 113 HD1 -0.0053 0.0002 0.0036 1729 PHE 113 CE1 -0.0049 0.0005 0.0034 1730 PHE 113 HE1 -0.0048 0.0007 0.0034 1731 PHE 113 CZ -0.0048 0.0006 0.0033 1732 PHE 113 HZ -0.0046 0.0009 0.0032 1733 PHE 113 CD2 -0.0053 0.0002 0.0035 1734 PHE 113 HD2 -0.0054 0.0001 0.0036 1735 PHE 113 CE2 -0.0050 0.0005 0.0034 1736 PHE 113 HE2 -0.0050 0.0006 0.0033 1737 PHE 113 C -0.0064 -0.0006 0.0036 1738 PHE 113 O -0.0066 -0.0006 0.0034 1739 GLU 114 N -0.0051 0.0016 0.0054 1740 GLU 114 HN -0.0052 -0.0009 0.0050 1741 GLU 114 CA -0.0047 0.0050 0.0050 1742 GLU 114 HA -0.0044 0.0074 0.0044 1743 GLU 114 CB -0.0053 0.0058 0.0086 1744 GLU 114 HB1 -0.0050 0.0084 0.0083 1745 GLU 114 HB2 -0.0056 0.0033 0.0091 1746 GLU 114 CG -0.0058 0.0063 0.0122 1747 GLU 114 HG1 -0.0062 0.0037 0.0129 1748 GLU 114 HG2 -0.0056 0.0085 0.0116 1749 GLU 114 CD -0.0063 0.0076 0.0156 1750 GLU 114 OE1 -0.0067 0.0088 0.0184 1751 GLU 114 OE2 -0.0063 0.0074 0.0154 1752 GLU 114 C -0.0042 0.0045 0.0018 1753 GLU 114 O -0.0043 0.0013 0.0005 1754 GLU 115 N 0.0002 -0.0020 0.0054 1755 GLU 115 HN 0.0010 0.0004 0.0067 1756 GLU 115 CA 0.0045 -0.0062 0.0023 1757 GLU 115 HA 0.0070 -0.0056 0.0023 1758 GLU 115 CB 0.0094 -0.0054 0.0020 1759 GLU 115 HB1 0.0123 -0.0090 -0.0005 1760 GLU 115 HB2 0.0070 -0.0052 0.0025 1761 GLU 115 CG 0.0139 -0.0003 0.0043 1762 GLU 115 HG1 0.0113 0.0035 0.0068 1763 GLU 115 HG2 0.0167 -0.0007 0.0036 1764 GLU 115 CD 0.0185 0.0005 0.0040 1765 GLU 115 OE1 0.0214 -0.0035 0.0012 1766 GLU 115 OE2 0.0193 0.0051 0.0065 1767 GLU 115 C 0.0018 -0.0122 -0.0007 1768 GLU 115 O -0.0033 -0.0137 -0.0007 1769 ILE 116 N 0.0019 -0.0177 -0.0011 1770 ILE 116 HN 0.0054 -0.0164 0.0005 1771 ILE 116 CA 0.0007 -0.0226 -0.0042 1772 ILE 116 HA -0.0035 -0.0235 -0.0056 1773 ILE 116 CB 0.0007 -0.0228 -0.0043 1774 ILE 116 HB 0.0048 -0.0214 -0.0025 1775 ILE 116 CG2 -0.0043 -0.0189 -0.0033 1776 ILE 116 HG21 -0.0042 -0.0151 -0.0011 1777 ILE 116 HG22 -0.0042 -0.0184 -0.0030 1778 ILE 116 HG23 -0.0085 -0.0203 -0.0051 1779 ILE 116 CG1 0.0004 -0.0282 -0.0074 1780 ILE 116 HG11 -0.0037 -0.0296 -0.0092 1781 ILE 116 HG12 0.0040 -0.0310 -0.0081 1782 ILE 116 CD 0.0007 -0.0284 -0.0074 1783 ILE 116 HD1 0.0047 -0.0270 -0.0057 1784 ILE 116 HD2 0.0006 -0.0324 -0.0097 1785 ILE 116 HD3 -0.0030 -0.0259 -0.0069 1786 ILE 116 C 0.0051 -0.0267 -0.0054 1787 ILE 116 O 0.0103 -0.0261 -0.0039 1788 ILE 117 N 0.0236 -0.0293 -0.0096 1789 ILE 117 HN 0.0451 -0.0267 -0.0015 1790 ILE 117 CA -0.0077 -0.0177 0.0057 1791 ILE 117 HA -0.0297 -0.0245 -0.0100 1792 ILE 117 CB -0.0079 -0.0121 0.0157 1793 ILE 117 HB 0.0170 -0.0070 0.0287 1794 ILE 117 CG2 -0.0379 0.0028 0.0371 1795 ILE 117 HG21 -0.0382 0.0060 0.0427 1796 ILE 117 HG22 -0.0344 0.0147 0.0588 1797 ILE 117 HG23 -0.0633 -0.0010 0.0260 1798 ILE 117 CG1 -0.0111 -0.0277 -0.0125 1799 ILE 117 HG11 -0.0265 -0.0367 -0.0311 1800 ILE 117 HG12 -0.0258 -0.0226 -0.0060 1801 ILE 117 CD 0.0239 -0.0375 -0.0241 1802 ILE 117 HD1 0.0394 -0.0437 -0.0326 1803 ILE 117 HD2 0.0391 -0.0285 -0.0057 1804 ILE 117 HD3 0.0190 -0.0477 -0.0430 1805 ILE 117 C -0.0127 -0.0024 0.0319 1806 ILE 117 O 0.0118 0.0051 0.0494 1807 ILE 118 N 0.0287 -0.0035 -0.0181 1808 ILE 118 HN 0.0224 -0.0132 -0.0207 1809 ILE 118 CA 0.0093 0.0873 -0.0039 1810 ILE 118 HA 0.0157 0.0204 -0.0154 1811 ILE 118 CB -0.0178 0.0013 -0.0231 1812 ILE 118 HB -0.0255 -0.0026 -0.0248 1813 ILE 118 CG2 -0.0384 0.0200 -0.0222 1814 ILE 118 HG21 -0.0576 0.0100 -0.0265 1815 ILE 118 HG22 -0.0422 0.0382 -0.0194 1816 ILE 118 HG23 -0.0310 0.0257 -0.0203 1817 ILE 118 CG1 -0.0160 -0.0259 -0.0278 1818 ILE 118 HG11 -0.0363 -0.0341 -0.0319 1819 ILE 118 HG12 -0.0040 -0.0400 -0.0289 1820 ILE 118 CD -0.0039 -0.0258 -0.0263 1821 ILE 118 HD1 -0.0029 -0.0461 -0.0299 1822 ILE 118 HD2 -0.0160 -0.0131 -0.0255 1823 ILE 118 HD3 0.0168 -0.0183 -0.0223 1824 ILE 118 C 0.0071 0.0388 -0.0131 1825 ILE 118 OT1 0.0038 0.0373 -0.0138 1826 ILE 118 OT2 0.0255 0.0248 -0.0133