1 ASN 3 N 0.0261 0.0259 0.0165 2 ASN 3 HN 0.0257 0.0257 0.0218 3 ASN 3 CA 0.0230 0.0207 0.0120 4 ASN 3 HA 0.0242 0.0223 0.0066 5 ASN 3 CB 0.0210 0.0177 0.0147 6 ASN 3 HB1 0.0186 0.0137 0.0114 7 ASN 3 HB2 0.0198 0.0162 0.0204 8 ASN 3 CG 0.0238 0.0222 0.0144 9 ASN 3 OD1 0.0244 0.0228 0.0088 10 ASN 3 ND2 0.0256 0.0254 0.0205 11 ASN 3 HD21 0.0275 0.0284 0.0203 12 ASN 3 HD22 0.0254 0.0254 0.0247 13 ASN 3 C 0.0200 0.0158 0.0113 14 ASN 3 O 0.0200 0.0161 0.0146 15 ARG 4 N 0.0135 0.0136 0.0146 16 ARG 4 HN 0.0137 0.0113 0.0094 17 ARG 4 CA 0.0100 0.0088 0.0135 18 ARG 4 HA 0.0111 0.0125 0.0186 19 ARG 4 CB 0.0131 0.0070 0.0018 20 ARG 4 HB1 0.0110 0.0044 0.0014 21 ARG 4 HB2 0.0109 0.0019 -0.0034 22 ARG 4 CG 0.0218 0.0150 -0.0032 23 ARG 4 HG1 0.0231 0.0127 -0.0115 24 ARG 4 HG2 0.0239 0.0172 -0.0040 25 ARG 4 CD 0.0259 0.0228 0.0029 26 ARG 4 HD1 0.0248 0.0253 0.0110 27 ARG 4 HD2 0.0240 0.0208 0.0035 28 ARG 4 NE 0.0341 0.0295 -0.0036 29 ARG 4 HE 0.0354 0.0275 -0.0112 30 ARG 4 CZ 0.0397 0.0381 0.0002 31 ARG 4 NH1 0.0387 0.0416 0.0104 32 ARG 4 HH11 0.0335 0.0378 0.0155 33 ARG 4 HH12 0.0430 0.0480 0.0131 34 ARG 4 NH2 0.0467 0.0433 -0.0063 35 ARG 4 HH21 0.0510 0.0497 -0.0035 36 ARG 4 HH22 0.0476 0.0408 -0.0139 37 ARG 4 C 0.0014 -0.0001 0.0162 38 ARG 4 O -0.0026 -0.0039 0.0181 39 ALA 5 N 0.0069 -0.0023 0.0141 40 ALA 5 HN 0.0080 -0.0007 0.0140 41 ALA 5 CA 0.0048 -0.0054 0.0152 42 ALA 5 HA 0.0038 -0.0071 0.0146 43 ALA 5 CB 0.0044 -0.0065 0.0130 44 ALA 5 HB1 0.0028 -0.0088 0.0138 45 ALA 5 HB2 0.0045 -0.0068 0.0100 46 ALA 5 HB3 0.0055 -0.0047 0.0133 47 ALA 5 C 0.0045 -0.0052 0.0193 48 ALA 5 O 0.0059 -0.0027 0.0208 49 PHE 6 N 0.0099 -0.0071 0.0153 50 PHE 6 HN 0.0097 -0.0083 0.0145 51 PHE 6 CA 0.0091 -0.0066 0.0174 52 PHE 6 HA 0.0093 -0.0055 0.0180 53 PHE 6 CB 0.0091 -0.0059 0.0179 54 PHE 6 HB1 0.0084 -0.0060 0.0195 55 PHE 6 HB2 0.0092 -0.0068 0.0169 56 PHE 6 CG 0.0102 -0.0038 0.0177 57 PHE 6 CD1 0.0114 -0.0033 0.0158 58 PHE 6 HD1 0.0115 -0.0044 0.0145 59 PHE 6 CE1 0.0124 -0.0013 0.0156 60 PHE 6 HE1 0.0133 -0.0009 0.0141 61 PHE 6 CZ 0.0123 0.0003 0.0172 62 PHE 6 HZ 0.0131 0.0018 0.0170 63 PHE 6 CD2 0.0102 -0.0022 0.0193 64 PHE 6 HD2 0.0093 -0.0026 0.0208 65 PHE 6 CE2 0.0112 -0.0002 0.0191 66 PHE 6 HE2 0.0111 0.0010 0.0204 67 PHE 6 C 0.0078 -0.0084 0.0185 68 PHE 6 O 0.0073 -0.0101 0.0177 69 LYS 7 N 0.0075 -0.0117 0.0161 70 LYS 7 HN 0.0077 -0.0094 0.0169 71 LYS 7 CA 0.0067 -0.0138 0.0187 72 LYS 7 HA 0.0065 -0.0162 0.0176 73 LYS 7 CB 0.0067 -0.0127 0.0203 74 LYS 7 HB1 0.0069 -0.0129 0.0184 75 LYS 7 HB2 0.0061 -0.0145 0.0222 76 LYS 7 CG 0.0070 -0.0092 0.0218 77 LYS 7 HG1 0.0069 -0.0088 0.0232 78 LYS 7 HG2 0.0076 -0.0074 0.0198 79 LYS 7 CD 0.0068 -0.0086 0.0242 80 LYS 7 HD1 0.0070 -0.0086 0.0229 81 LYS 7 HD2 0.0062 -0.0108 0.0258 82 LYS 7 CE 0.0069 -0.0056 0.0265 83 LYS 7 HE1 0.0066 -0.0057 0.0285 84 LYS 7 HE2 0.0068 -0.0056 0.0276 85 LYS 7 NZ 0.0077 -0.0025 0.0248 86 LYS 7 HZ1 0.0078 -0.0020 0.0245 87 LYS 7 HZ2 0.0080 -0.0026 0.0225 88 LYS 7 HZ3 0.0078 -0.0006 0.0263 89 LYS 7 C 0.0063 -0.0143 0.0214 90 LYS 7 O 0.0065 -0.0122 0.0220 91 SER 8 N 0.0019 -0.0139 0.0127 92 SER 8 HN 0.0024 -0.0145 0.0135 93 SER 8 CA 0.0016 -0.0125 0.0113 94 SER 8 HA 0.0007 -0.0122 0.0106 95 SER 8 CB 0.0033 -0.0111 0.0112 96 SER 8 HB1 0.0039 -0.0108 0.0113 97 SER 8 HB2 0.0030 -0.0100 0.0101 98 SER 8 OG 0.0045 -0.0113 0.0121 99 SER 8 HG1 0.0049 -0.0122 0.0130 100 SER 8 C 0.0007 -0.0128 0.0111 101 SER 8 O 0.0007 -0.0140 0.0121 102 HIS 9 N -0.0004 -0.0137 0.0026 103 HIS 9 HN -0.0004 -0.0136 0.0025 104 HIS 9 CA -0.0008 -0.0129 0.0002 105 HIS 9 HA -0.0011 -0.0128 -0.0013 106 HIS 9 CB -0.0004 -0.0101 0.0004 107 HIS 9 HB1 -0.0007 -0.0095 -0.0015 108 HIS 9 HB2 -0.0000 -0.0100 0.0021 109 HIS 9 CD2 0.0005 -0.0068 0.0029 110 HIS 9 HD2 0.0009 -0.0066 0.0049 111 HIS 9 CG -0.0001 -0.0082 0.0008 112 HIS 9 NE2 0.0006 -0.0055 0.0022 113 HIS 9 HE2 0.0009 -0.0043 0.0034 114 HIS 9 ND1 -0.0004 -0.0078 -0.0012 115 HIS 9 HD1 -0.0009 -0.0086 -0.0030 116 HIS 9 CE1 -0.0000 -0.0061 -0.0003 117 HIS 9 HE1 -0.0001 -0.0054 -0.0013 118 HIS 9 C -0.0013 -0.0150 -0.0009 119 HIS 9 O -0.0017 -0.0171 -0.0017 120 HIS 10 N -0.0082 -0.0265 -0.0041 121 HIS 10 HN -0.0045 -0.0155 0.0008 122 HIS 10 CA -0.0081 -0.0268 -0.0046 123 HIS 10 HA -0.0099 -0.0379 -0.0137 124 HIS 10 CB 0.0032 -0.0105 -0.0097 125 HIS 10 HB1 0.0033 -0.0113 -0.0107 126 HIS 10 HB2 0.0046 0.0008 0.0005 127 HIS 10 CD2 0.0219 0.0058 -0.0300 128 HIS 10 HD2 0.0235 0.0164 -0.0211 129 HIS 10 CG 0.0131 -0.0073 -0.0267 130 HIS 10 NE2 0.0294 0.0039 -0.0479 131 HIS 10 HE2 0.0369 0.0117 -0.0547 132 HIS 10 ND1 0.0149 -0.0173 -0.0419 133 HIS 10 HD1 0.0098 -0.0278 -0.0433 134 HIS 10 CE1 0.0247 -0.0103 -0.0544 135 HIS 10 HE1 0.0288 -0.0149 -0.0683 136 HIS 10 C -0.0167 -0.0268 0.0133 137 HIS 10 O -0.0168 -0.0246 0.0160 138 GLY 11 N -0.0061 -0.0190 0.0151 139 GLY 11 HN -0.0055 -0.0173 0.0148 140 GLY 11 CA -0.0044 -0.0206 0.0151 141 GLY 11 HA1 -0.0053 -0.0224 0.0155 142 GLY 11 HA2 -0.0039 -0.0195 0.0149 143 GLY 11 C -0.0019 -0.0214 0.0149 144 GLY 11 O -0.0002 -0.0226 0.0148 145 HIS 12 N -0.0002 -0.0163 0.0100 146 HIS 12 HN -0.0005 -0.0158 0.0091 147 HIS 12 CA -0.0019 -0.0146 0.0122 148 HIS 12 HA -0.0022 -0.0141 0.0113 149 HIS 12 CB -0.0039 -0.0121 0.0124 150 HIS 12 HB1 -0.0051 -0.0111 0.0144 151 HIS 12 HB2 -0.0036 -0.0127 0.0129 152 HIS 12 CD2 -0.0068 -0.0075 0.0094 153 HIS 12 HD2 -0.0081 -0.0062 0.0113 154 HIS 12 CG -0.0049 -0.0101 0.0095 155 HIS 12 NE2 -0.0069 -0.0065 0.0061 156 HIS 12 HE2 -0.0082 -0.0047 0.0052 157 HIS 12 ND1 -0.0037 -0.0109 0.0064 158 HIS 12 HD1 -0.0022 -0.0127 0.0058 159 HIS 12 CE1 -0.0050 -0.0087 0.0045 160 HIS 12 HE1 -0.0046 -0.0086 0.0018 161 HIS 12 C -0.0015 -0.0160 0.0156 162 HIS 12 O -0.0004 -0.0177 0.0168 163 PHE 13 N -0.0023 -0.0169 0.0183 164 PHE 13 HN -0.0033 -0.0178 0.0171 165 PHE 13 CA 0.0008 -0.0165 0.0197 166 PHE 13 HA 0.0020 -0.0163 0.0203 167 PHE 13 CB 0.0028 -0.0185 0.0180 168 PHE 13 HB1 0.0053 -0.0183 0.0189 169 PHE 13 HB2 0.0017 -0.0186 0.0176 170 PHE 13 CG 0.0028 -0.0206 0.0157 171 PHE 13 CD1 0.0041 -0.0209 0.0157 172 PHE 13 HD1 0.0051 -0.0196 0.0174 173 PHE 13 CE1 0.0040 -0.0228 0.0135 174 PHE 13 HE1 0.0049 -0.0230 0.0135 175 PHE 13 CZ 0.0026 -0.0245 0.0113 176 PHE 13 HZ 0.0025 -0.0260 0.0096 177 PHE 13 CD2 0.0014 -0.0223 0.0134 178 PHE 13 HD2 0.0004 -0.0220 0.0134 179 PHE 13 CE2 0.0013 -0.0242 0.0112 180 PHE 13 HE2 0.0002 -0.0255 0.0095 181 PHE 13 C 0.0005 -0.0144 0.0219 182 PHE 13 O -0.0016 -0.0138 0.0220 183 LEU 14 N 0.0011 -0.0094 0.0139 184 LEU 14 HN 0.0005 -0.0100 0.0139 185 LEU 14 CA 0.0019 -0.0087 0.0138 186 LEU 14 HA 0.0024 -0.0080 0.0135 187 LEU 14 CB 0.0014 -0.0086 0.0129 188 LEU 14 HB1 0.0020 -0.0080 0.0129 189 LEU 14 HB2 0.0009 -0.0093 0.0133 190 LEU 14 CG 0.0007 -0.0084 0.0117 191 LEU 14 HG 0.0001 -0.0091 0.0118 192 LEU 14 CD1 0.0003 -0.0083 0.0109 193 LEU 14 HD11 0.0009 -0.0077 0.0108 194 LEU 14 HD12 -0.0002 -0.0082 0.0100 195 LEU 14 HD13 -0.0002 -0.0090 0.0112 196 LEU 14 CD2 0.0013 -0.0075 0.0112 197 LEU 14 HD21 0.0016 -0.0076 0.0117 198 LEU 14 HD22 0.0009 -0.0074 0.0102 199 LEU 14 HD23 0.0020 -0.0069 0.0112 200 LEU 14 C 0.0025 -0.0088 0.0150 201 LEU 14 O 0.0021 -0.0096 0.0157 202 SER 15 N -0.0083 -0.0098 0.0152 203 SER 15 HN -0.0081 -0.0092 0.0147 204 SER 15 CA -0.0070 -0.0104 0.0163 205 SER 15 HA -0.0072 -0.0108 0.0165 206 SER 15 CB -0.0068 -0.0117 0.0174 207 SER 15 HB1 -0.0057 -0.0120 0.0181 208 SER 15 HB2 -0.0068 -0.0113 0.0171 209 SER 15 OG -0.0082 -0.0128 0.0178 210 SER 15 HG1 -0.0091 -0.0124 0.0171 211 SER 15 C -0.0053 -0.0094 0.0161 212 SER 15 O -0.0050 -0.0085 0.0153 213 ALA 16 N -0.0082 -0.0075 0.0114 214 ALA 16 HN -0.0089 -0.0079 0.0122 215 ALA 16 CA -0.0062 -0.0070 0.0102 216 ALA 16 HA -0.0057 -0.0065 0.0093 217 ALA 16 CB -0.0067 -0.0062 0.0089 218 ALA 16 HB1 -0.0082 -0.0054 0.0080 219 ALA 16 HB2 -0.0072 -0.0067 0.0098 220 ALA 16 HB3 -0.0052 -0.0057 0.0079 221 ALA 16 C -0.0042 -0.0080 0.0114 222 ALA 16 O -0.0044 -0.0089 0.0129 223 GLU 17 N -0.0049 -0.0027 0.0134 224 GLU 17 HN -0.0038 -0.0029 0.0105 225 GLU 17 CA -0.0014 -0.0031 0.0159 226 GLU 17 HA -0.0031 -0.0029 0.0180 227 GLU 17 CB 0.0021 -0.0034 0.0190 228 GLU 17 HB1 0.0054 -0.0038 0.0196 229 GLU 17 HB2 0.0031 -0.0036 0.0169 230 GLU 17 CG 0.0003 -0.0032 0.0239 231 GLU 17 HG1 -0.0029 -0.0028 0.0237 232 GLU 17 HG2 -0.0006 -0.0031 0.0261 233 GLU 17 CD 0.0042 -0.0036 0.0265 234 GLU 17 OE1 0.0032 -0.0035 0.0290 235 GLU 17 OE2 0.0085 -0.0041 0.0256 236 GLU 17 C 0.0017 -0.0035 0.0123 237 GLU 17 O 0.0038 -0.0037 0.0091 238 GLY 18 N -0.0004 -0.0061 0.0073 239 GLY 18 HN -0.0009 -0.0062 0.0082 240 GLY 18 CA 0.0019 -0.0065 0.0049 241 GLY 18 HA1 0.0034 -0.0078 0.0055 242 GLY 18 HA2 0.0025 -0.0067 0.0044 243 GLY 18 C 0.0015 -0.0050 0.0021 244 GLY 18 O 0.0003 -0.0035 0.0006 245 GLU 19 N -0.0012 -0.0007 0.0028 246 GLU 19 HN -0.0009 -0.0012 0.0032 247 GLU 19 CA -0.0013 0.0007 0.0013 248 GLU 19 HA -0.0013 0.0011 0.0008 249 GLU 19 CB 0.0005 0.0012 0.0006 250 GLU 19 HB1 0.0003 0.0023 -0.0005 251 GLU 19 HB2 0.0005 0.0008 0.0010 252 GLU 19 CG 0.0024 0.0009 0.0009 253 GLU 19 HG1 0.0027 -0.0002 0.0020 254 GLU 19 HG2 0.0024 0.0013 0.0004 255 GLU 19 CD 0.0041 0.0014 0.0002 256 GLU 19 OE1 0.0039 0.0026 -0.0010 257 GLU 19 OE2 0.0056 0.0007 0.0009 258 GLU 19 C -0.0031 0.0012 0.0008 259 GLU 19 O -0.0032 0.0024 -0.0004 260 ALA 20 N 0.0003 0.0024 0.0050 261 ALA 20 HN 0.0001 0.0020 0.0067 262 ALA 20 CA -0.0006 0.0025 0.0038 263 ALA 20 HA -0.0011 0.0027 0.0020 264 ALA 20 CB 0.0013 0.0029 0.0037 265 ALA 20 HB1 0.0007 0.0030 0.0027 266 ALA 20 HB2 0.0028 0.0034 0.0029 267 ALA 20 HB3 0.0017 0.0026 0.0055 268 ALA 20 C -0.0028 0.0018 0.0048 269 ALA 20 O -0.0035 0.0012 0.0067 270 VAL 21 N -0.0009 -0.0002 0.0053 271 VAL 21 HN -0.0004 0.0002 0.0041 272 VAL 21 CA -0.0026 -0.0006 0.0060 273 VAL 21 HA -0.0030 -0.0010 0.0073 274 VAL 21 CB -0.0043 -0.0005 0.0046 275 VAL 21 HB -0.0040 -0.0000 0.0033 276 VAL 21 CG1 -0.0062 -0.0009 0.0054 277 VAL 21 HG11 -0.0061 -0.0010 0.0057 278 VAL 21 HG12 -0.0065 -0.0013 0.0067 279 VAL 21 HG13 -0.0074 -0.0008 0.0044 280 VAL 21 CG2 -0.0045 -0.0004 0.0042 281 VAL 21 HG21 -0.0058 -0.0003 0.0033 282 VAL 21 HG22 -0.0047 -0.0007 0.0055 283 VAL 21 HG23 -0.0033 0.0000 0.0034 284 VAL 21 C -0.0022 -0.0006 0.0061 285 VAL 21 O -0.0014 -0.0001 0.0049 286 LYS 22 N -0.0030 -0.0027 0.0127 287 LYS 22 HN -0.0041 -0.0038 0.0143 288 LYS 22 CA -0.0025 -0.0023 0.0122 289 LYS 22 HA -0.0019 -0.0014 0.0100 290 LYS 22 CB -0.0002 -0.0016 0.0146 291 LYS 22 HB1 0.0015 -0.0006 0.0144 292 LYS 22 HB2 0.0004 -0.0011 0.0140 293 LYS 22 CG -0.0009 -0.0029 0.0177 294 LYS 22 HG1 -0.0019 -0.0035 0.0182 295 LYS 22 HG2 -0.0025 -0.0038 0.0179 296 LYS 22 CD 0.0014 -0.0022 0.0202 297 LYS 22 HD1 0.0004 -0.0033 0.0222 298 LYS 22 HD2 0.0023 -0.0016 0.0197 299 LYS 22 CE 0.0036 -0.0011 0.0207 300 LYS 22 HE1 0.0048 0.0001 0.0188 301 LYS 22 HE2 0.0027 -0.0017 0.0210 302 LYS 22 NZ 0.0054 -0.0008 0.0234 303 LYS 22 HZ1 0.0067 -0.0002 0.0242 304 LYS 22 HZ2 0.0064 -0.0002 0.0234 305 LYS 22 HZ3 0.0042 -0.0019 0.0252 306 LYS 22 C -0.0050 -0.0037 0.0123 307 LYS 22 O -0.0068 -0.0051 0.0136 308 THR 23 N -0.0036 -0.0041 0.0144 309 THR 23 HN -0.0033 -0.0030 0.0137 310 THR 23 CA -0.0042 -0.0052 0.0136 311 THR 23 HA -0.0046 -0.0064 0.0139 312 THR 23 CB -0.0045 -0.0049 0.0117 313 THR 23 HB -0.0040 -0.0037 0.0113 314 THR 23 OG1 -0.0047 -0.0051 0.0109 315 THR 23 HG1 -0.0048 -0.0048 0.0097 316 THR 23 CG2 -0.0051 -0.0061 0.0109 317 THR 23 HG21 -0.0053 -0.0060 0.0094 318 THR 23 HG22 -0.0050 -0.0059 0.0112 319 THR 23 HG23 -0.0055 -0.0074 0.0113 320 THR 23 C -0.0040 -0.0049 0.0143 321 THR 23 O -0.0034 -0.0036 0.0146 322 HIS 24 N -0.0087 -0.0114 0.0180 323 HIS 24 HN -0.0078 -0.0140 0.0182 324 HIS 24 CA -0.0091 -0.0097 0.0171 325 HIS 24 HA -0.0098 -0.0070 0.0162 326 HIS 24 CB -0.0097 -0.0100 0.0203 327 HIS 24 HB1 -0.0090 -0.0127 0.0213 328 HIS 24 HB2 -0.0107 -0.0087 0.0226 329 HIS 24 CD2 -0.0102 -0.0092 0.0213 330 HIS 24 HD2 -0.0099 -0.0115 0.0231 331 HIS 24 CG -0.0102 -0.0083 0.0198 332 HIS 24 NE2 -0.0109 -0.0066 0.0201 333 HIS 24 HE2 -0.0112 -0.0064 0.0209 334 HIS 24 ND1 -0.0108 -0.0052 0.0177 335 HIS 24 HD1 -0.0110 -0.0039 0.0163 336 HIS 24 CE1 -0.0112 -0.0043 0.0180 337 HIS 24 HE1 -0.0117 -0.0019 0.0167 338 HIS 24 C -0.0077 -0.0113 0.0139 339 HIS 24 O -0.0066 -0.0144 0.0136 340 HIS 25 N -0.0126 -0.0101 0.0091 341 HIS 25 HN -0.0162 -0.0050 0.0095 342 HIS 25 CA -0.0091 -0.0116 0.0011 343 HIS 25 HA -0.0059 -0.0157 -0.0004 344 HIS 25 CB -0.0116 -0.0051 -0.0055 345 HIS 25 HB1 -0.0123 -0.0037 -0.0063 346 HIS 25 HB2 -0.0090 -0.0062 -0.0114 347 HIS 25 CD2 -0.0176 0.0040 -0.0061 348 HIS 25 HD2 -0.0152 0.0021 -0.0098 349 HIS 25 CG -0.0165 0.0012 -0.0035 350 HIS 25 NE2 -0.0228 0.0100 -0.0027 351 HIS 25 HE2 -0.0248 0.0132 -0.0032 352 HIS 25 ND1 -0.0208 0.0054 0.0012 353 HIS 25 HD1 -0.0211 0.0046 0.0038 354 HIS 25 CE1 -0.0245 0.0106 0.0016 355 HIS 25 HE1 -0.0285 0.0148 0.0050 356 HIS 25 C -0.0072 -0.0144 0.0010 357 HIS 25 O -0.0031 -0.0181 -0.0040 358 GLY 26 N -0.0089 -0.0129 0.0082 359 GLY 26 HN -0.0133 -0.0086 0.0134 360 GLY 26 CA -0.0073 -0.0164 0.0098 361 GLY 26 HA1 -0.0027 -0.0244 0.0105 362 GLY 26 HA2 -0.0113 -0.0138 0.0172 363 GLY 26 C -0.0067 -0.0124 0.0006 364 GLY 26 O -0.0094 -0.0045 -0.0057 365 HIS 27 N -0.0032 -0.0237 -0.0055 366 HIS 27 HN -0.0012 -0.0362 0.0037 367 HIS 27 CA -0.0020 -0.0225 -0.0136 368 HIS 27 HA 0.0032 -0.0384 -0.0159 369 HIS 27 CB -0.0016 -0.0100 -0.0349 370 HIS 27 HB1 -0.0005 -0.0110 -0.0395 371 HIS 27 HB2 -0.0068 0.0065 -0.0336 372 HIS 27 CD2 0.0040 -0.0101 -0.0643 373 HIS 27 HD2 -0.0006 0.0051 -0.0639 374 HIS 27 CG 0.0043 -0.0188 -0.0521 375 HIS 27 NE2 0.0110 -0.0253 -0.0772 376 HIS 27 HE2 0.0127 -0.0244 -0.0874 377 HIS 27 ND1 0.0114 -0.0389 -0.0575 378 HIS 27 HD1 0.0131 -0.0488 -0.0512 379 HIS 27 CE1 0.0152 -0.0422 -0.0726 380 HIS 27 HE1 0.0211 -0.0569 -0.0801 381 HIS 27 C -0.0077 -0.0148 0.0043 382 HIS 27 O -0.0139 -0.0003 0.0140 383 HIS 28 N -0.0105 -0.0166 -0.0007 384 HIS 28 HN -0.0047 -0.0277 -0.0086 385 HIS 28 CA -0.0153 -0.0127 0.0158 386 HIS 28 HA -0.0110 -0.0238 0.0153 387 HIS 28 CB -0.0220 0.0066 0.0129 388 HIS 28 HB1 -0.0189 0.0056 -0.0007 389 HIS 28 HB2 -0.0251 0.0078 0.0259 390 HIS 28 CD2 -0.0303 0.0387 -0.0061 391 HIS 28 HD2 -0.0272 0.0382 -0.0203 392 HIS 28 CG -0.0285 0.0254 0.0099 393 HIS 28 NE2 -0.0370 0.0547 -0.0025 394 HIS 28 HE2 -0.0396 0.0665 -0.0118 395 HIS 28 ND1 -0.0344 0.0335 0.0239 396 HIS 28 HD1 -0.0350 0.0277 0.0376 397 HIS 28 CE1 -0.0393 0.0508 0.0156 398 HIS 28 HE1 -0.0442 0.0598 0.0231 399 HIS 28 C -0.0187 -0.0155 0.0375 400 HIS 28 O -0.0195 -0.0206 0.0512 401 ASP 29 N -0.0126 -0.0130 0.0235 402 ASP 29 HN -0.0122 -0.0118 0.0210 403 ASP 29 CA -0.0155 -0.0152 0.0311 404 ASP 29 HA -0.0192 -0.0124 0.0327 405 ASP 29 CB -0.0180 -0.0144 0.0336 406 ASP 29 HB1 -0.0202 -0.0160 0.0395 407 ASP 29 HB2 -0.0143 -0.0168 0.0317 408 ASP 29 CG -0.0225 -0.0076 0.0307 409 ASP 29 OD1 -0.0238 -0.0063 0.0308 410 ASP 29 OD2 -0.0249 -0.0037 0.0287 411 ASP 29 C -0.0115 -0.0218 0.0346 412 ASP 29 O -0.0063 -0.0258 0.0324 413 HIS 30 N -0.0145 -0.0100 0.0174 414 HIS 30 HN -0.0239 -0.0116 0.0133 415 HIS 30 CA -0.0128 -0.0094 0.0180 416 HIS 30 HA -0.0028 -0.0035 0.0197 417 HIS 30 CB -0.0236 -0.0036 0.0085 418 HIS 30 HB1 -0.0217 -0.0028 0.0090 419 HIS 30 HB2 -0.0339 -0.0100 0.0068 420 HIS 30 CD2 -0.0330 0.0142 -0.0077 421 HIS 30 HD2 -0.0429 0.0089 -0.0099 422 HIS 30 CG -0.0233 0.0099 0.0002 423 HIS 30 NE2 -0.0275 0.0274 -0.0130 424 HIS 30 HE2 -0.0318 0.0335 -0.0191 425 HIS 30 ND1 -0.0121 0.0201 -0.0000 426 HIS 30 HD1 -0.0037 0.0197 0.0048 427 HIS 30 CE1 -0.0150 0.0304 -0.0080 428 HIS 30 HE1 -0.0082 0.0403 -0.0104 429 HIS 30 C -0.0143 -0.0232 0.0257 430 HIS 30 O -0.0226 -0.0328 0.0272 431 HIS 31 N -0.0068 -0.0175 0.0119 432 HIS 31 HN -0.0057 -0.0165 0.0115 433 HIS 31 CA -0.0065 -0.0187 0.0138 434 HIS 31 HA -0.0072 -0.0195 0.0143 435 HIS 31 CB -0.0044 -0.0182 0.0148 436 HIS 31 HB1 -0.0041 -0.0190 0.0163 437 HIS 31 HB2 -0.0036 -0.0172 0.0142 438 HIS 31 CD2 -0.0027 -0.0163 0.0136 439 HIS 31 HD2 -0.0027 -0.0153 0.0124 440 HIS 31 CG -0.0035 -0.0176 0.0148 441 HIS 31 NE2 -0.0020 -0.0164 0.0144 442 HIS 31 HE2 -0.0014 -0.0156 0.0138 443 HIS 31 ND1 -0.0032 -0.0186 0.0163 444 HIS 31 HD1 -0.0036 -0.0196 0.0174 445 HIS 31 CE1 -0.0024 -0.0178 0.0160 446 HIS 31 HE1 -0.0019 -0.0182 0.0169 447 HIS 31 C -0.0073 -0.0196 0.0143 448 HIS 31 O -0.0075 -0.0190 0.0134 449 THR 32 N -0.0061 -0.0126 0.0104 450 THR 32 HN -0.0071 -0.0132 0.0115 451 THR 32 CA -0.0053 -0.0109 0.0096 452 THR 32 HA -0.0041 -0.0112 0.0082 453 THR 32 CB -0.0058 -0.0109 0.0102 454 THR 32 HB -0.0070 -0.0106 0.0117 455 THR 32 OG1 -0.0056 -0.0131 0.0098 456 THR 32 HG1 -0.0057 -0.0142 0.0098 457 THR 32 CG2 -0.0048 -0.0092 0.0093 458 THR 32 HG21 -0.0052 -0.0094 0.0097 459 THR 32 HG22 -0.0049 -0.0074 0.0097 460 THR 32 HG23 -0.0036 -0.0096 0.0079 461 THR 32 C -0.0054 -0.0085 0.0101 462 THR 32 O -0.0066 -0.0078 0.0116 463 HIS 33 N -0.0008 -0.0072 0.0044 464 HIS 33 HN -0.0004 -0.0085 0.0010 465 HIS 33 CA 0.0006 -0.0023 0.0055 466 HIS 33 HA 0.0001 -0.0012 0.0089 467 HIS 33 CB 0.0026 0.0007 0.0017 468 HIS 33 HB1 0.0037 0.0044 0.0025 469 HIS 33 HB2 0.0032 -0.0003 -0.0019 470 HIS 33 CD2 0.0010 -0.0022 0.0038 471 HIS 33 HD2 -0.0005 -0.0043 0.0068 472 HIS 33 CG 0.0025 0.0002 0.0013 473 HIS 33 NE2 0.0018 -0.0017 0.0018 474 HIS 33 HE2 0.0010 -0.0031 0.0027 475 HIS 33 ND1 0.0042 0.0023 -0.0022 476 HIS 33 HD1 0.0055 0.0043 -0.0046 477 HIS 33 CE1 0.0037 0.0011 -0.0018 478 HIS 33 HE1 0.0046 0.0020 -0.0042 479 HIS 33 C 0.0008 -0.0015 0.0058 480 HIS 33 O 0.0011 -0.0029 0.0026 481 PHE 34 N 0.0010 -0.0014 0.0057 482 PHE 34 HN 0.0007 -0.0010 0.0069 483 PHE 34 CA 0.0011 -0.0006 0.0065 484 PHE 34 HA 0.0010 -0.0017 0.0055 485 PHE 34 CB -0.0001 -0.0007 0.0092 486 PHE 34 HB1 0.0001 0.0002 0.0098 487 PHE 34 HB2 -0.0001 0.0003 0.0103 488 PHE 34 CG -0.0015 -0.0031 0.0097 489 PHE 34 CD1 -0.0019 -0.0045 0.0089 490 PHE 34 HD1 -0.0012 -0.0039 0.0080 491 PHE 34 CE1 -0.0033 -0.0068 0.0094 492 PHE 34 HE1 -0.0036 -0.0079 0.0089 493 PHE 34 CZ -0.0043 -0.0077 0.0107 494 PHE 34 HZ -0.0053 -0.0094 0.0111 495 PHE 34 CD2 -0.0025 -0.0040 0.0109 496 PHE 34 HD2 -0.0022 -0.0029 0.0115 497 PHE 34 CE2 -0.0039 -0.0063 0.0114 498 PHE 34 HE2 -0.0047 -0.0069 0.0124 499 PHE 34 C 0.0026 0.0018 0.0060 500 PHE 34 O 0.0031 0.0034 0.0068 501 HIS 35 N 0.0015 0.0037 0.0026 502 HIS 35 HN 0.0008 0.0013 0.0016 503 HIS 35 CA 0.0020 0.0064 0.0010 504 HIS 35 HA 0.0028 0.0089 0.0020 505 HIS 35 CB 0.0015 0.0065 -0.0031 506 HIS 35 HB1 0.0018 0.0083 -0.0044 507 HIS 35 HB2 0.0007 0.0039 -0.0042 508 HIS 35 CD2 0.0012 0.0060 -0.0045 509 HIS 35 HD2 0.0006 0.0032 -0.0041 510 HIS 35 CG 0.0017 0.0078 -0.0041 511 HIS 35 NE2 0.0016 0.0082 -0.0056 512 HIS 35 HE2 0.0014 0.0076 -0.0061 513 HIS 35 ND1 0.0024 0.0112 -0.0051 514 HIS 35 HD1 0.0029 0.0132 -0.0052 515 HIS 35 CE1 0.0023 0.0113 -0.0059 516 HIS 35 HE1 0.0028 0.0137 -0.0068 517 HIS 35 C 0.0020 0.0058 0.0020 518 HIS 35 O 0.0012 0.0030 0.0014 519 VAL 36 N 0.0037 0.0089 -0.0016 520 VAL 36 HN 0.0027 0.0101 -0.0005 521 VAL 36 CA 0.0036 0.0059 -0.0046 522 VAL 36 HA 0.0060 0.0048 -0.0055 523 VAL 36 CB 0.0040 0.0051 -0.0054 524 VAL 36 HB 0.0017 0.0063 -0.0044 525 VAL 36 CG1 0.0037 0.0019 -0.0086 526 VAL 36 HG11 0.0007 0.0012 -0.0095 527 VAL 36 HG12 0.0059 0.0008 -0.0096 528 VAL 36 HG13 0.0044 0.0014 -0.0091 529 VAL 36 CG2 0.0081 0.0061 -0.0042 530 VAL 36 HG21 0.0105 0.0049 -0.0051 531 VAL 36 HG22 0.0084 0.0084 -0.0018 532 VAL 36 HG23 0.0084 0.0056 -0.0046 533 VAL 36 C -0.0004 0.0049 -0.0059 534 VAL 36 O -0.0035 0.0060 -0.0050 535 GLU 37 N -0.0043 0.0020 -0.0067 536 GLU 37 HN -0.0026 0.0016 -0.0072 537 GLU 37 CA -0.0077 0.0006 -0.0067 538 GLU 37 HA -0.0093 0.0012 -0.0061 539 GLU 37 CB -0.0090 0.0017 -0.0059 540 GLU 37 HB1 -0.0075 0.0009 -0.0066 541 GLU 37 HB2 -0.0087 0.0043 -0.0049 542 GLU 37 CG -0.0128 0.0008 -0.0056 543 GLU 37 HG1 -0.0143 0.0015 -0.0050 544 GLU 37 HG2 -0.0133 -0.0018 -0.0066 545 GLU 37 CD -0.0141 0.0025 -0.0046 546 GLU 37 OE1 -0.0133 0.0015 -0.0052 547 GLU 37 OE2 -0.0156 0.0049 -0.0033 548 GLU 37 C -0.0077 -0.0030 -0.0082 549 GLU 37 O -0.0055 -0.0044 -0.0091 550 ASN 38 N -0.0128 -0.0061 -0.0064 551 ASN 38 HN -0.0161 -0.0052 -0.0040 552 ASN 38 CA -0.0133 -0.0128 -0.0089 553 ASN 38 HA -0.0087 -0.0135 -0.0120 554 ASN 38 CB -0.0159 -0.0180 -0.0093 555 ASN 38 HB1 -0.0123 -0.0179 -0.0115 556 ASN 38 HB2 -0.0169 -0.0230 -0.0107 557 ASN 38 CG -0.0216 -0.0166 -0.0052 558 ASN 38 OD1 -0.0263 -0.0170 -0.0024 559 ASN 38 ND2 -0.0213 -0.0150 -0.0047 560 ASN 38 HD21 -0.0251 -0.0143 -0.0021 561 ASN 38 HD22 -0.0176 -0.0150 -0.0071 562 ASN 38 C -0.0163 -0.0143 -0.0076 563 ASN 38 O -0.0203 -0.0116 -0.0040 564 HIS 39 N -0.0126 -0.0156 -0.0065 565 HIS 39 HN -0.0104 -0.0167 -0.0078 566 HIS 39 CA -0.0140 -0.0166 -0.0058 567 HIS 39 HA -0.0167 -0.0169 -0.0044 568 HIS 39 CB -0.0131 -0.0137 -0.0060 569 HIS 39 HB1 -0.0136 -0.0148 -0.0058 570 HIS 39 HB2 -0.0104 -0.0129 -0.0074 571 HIS 39 CD2 -0.0141 -0.0067 -0.0047 572 HIS 39 HD2 -0.0119 -0.0059 -0.0058 573 HIS 39 CG -0.0150 -0.0101 -0.0046 574 HIS 39 NE2 -0.0168 -0.0045 -0.0030 575 HIS 39 HE2 -0.0171 -0.0019 -0.0025 576 HIS 39 ND1 -0.0180 -0.0100 -0.0029 577 HIS 39 HD1 -0.0193 -0.0121 -0.0024 578 HIS 39 CE1 -0.0190 -0.0066 -0.0020 579 HIS 39 HE1 -0.0214 -0.0055 -0.0006 580 HIS 39 C -0.0128 -0.0205 -0.0069 581 HIS 39 O -0.0121 -0.0213 -0.0073 582 GLY 40 N -0.0192 -0.0400 -0.0003 583 GLY 40 HN -0.0182 -0.0377 -0.0016 584 GLY 40 CA -0.0147 -0.0498 0.0018 585 GLY 40 HA1 -0.0186 -0.0526 0.0045 586 GLY 40 HA2 -0.0147 -0.0540 0.0035 587 GLY 40 C -0.0044 -0.0500 -0.0023 588 GLY 40 O 0.0008 -0.0452 -0.0064 589 GLY 41 N -0.0059 -0.0491 0.0026 590 GLY 41 HN -0.0098 -0.0521 0.0063 591 GLY 41 CA 0.0037 -0.0504 -0.0044 592 GLY 41 HA1 0.0048 -0.0554 -0.0041 593 GLY 41 HA2 0.0071 -0.0543 -0.0061 594 GLY 41 C 0.0081 -0.0401 -0.0099 595 GLY 41 O 0.0162 -0.0401 -0.0160 596 LYS 42 N 0.0034 -0.0191 -0.0101 597 LYS 42 HN 0.0014 -0.0189 -0.0070 598 LYS 42 CA 0.0037 -0.0147 -0.0132 599 LYS 42 HA 0.0060 -0.0155 -0.0165 600 LYS 42 CB 0.0026 -0.0114 -0.0134 601 LYS 42 HB1 0.0021 -0.0077 -0.0150 602 LYS 42 HB2 0.0004 -0.0114 -0.0100 603 LYS 42 CG 0.0049 -0.0130 -0.0161 604 LYS 42 HG1 0.0054 -0.0168 -0.0147 605 LYS 42 HG2 0.0070 -0.0133 -0.0194 606 LYS 42 CD 0.0040 -0.0096 -0.0169 607 LYS 42 HD1 0.0060 -0.0106 -0.0195 608 LYS 42 HD2 0.0035 -0.0059 -0.0182 609 LYS 42 CE 0.0014 -0.0092 -0.0129 610 LYS 42 HE1 0.0009 -0.0065 -0.0138 611 LYS 42 HE2 -0.0006 -0.0083 -0.0102 612 LYS 42 NZ 0.0021 -0.0139 -0.0112 613 LYS 42 HZ1 0.0005 -0.0136 -0.0087 614 LYS 42 HZ2 0.0042 -0.0150 -0.0137 615 LYS 42 HZ3 0.0024 -0.0165 -0.0101 616 LYS 42 C 0.0021 -0.0123 -0.0122 617 LYS 42 O -0.0002 -0.0124 -0.0084 618 VAL 43 N 0.0040 -0.0101 -0.0138 619 VAL 43 HN 0.0068 -0.0099 -0.0151 620 VAL 43 CA 0.0022 -0.0066 -0.0129 621 VAL 43 HA -0.0004 -0.0076 -0.0116 622 VAL 43 CB 0.0044 -0.0046 -0.0141 623 VAL 43 HB 0.0027 -0.0022 -0.0133 624 VAL 43 CG1 0.0054 -0.0079 -0.0145 625 VAL 43 HG11 0.0067 -0.0065 -0.0152 626 VAL 43 HG12 0.0028 -0.0095 -0.0132 627 VAL 43 HG13 0.0073 -0.0103 -0.0154 628 VAL 43 CG2 0.0079 -0.0025 -0.0159 629 VAL 43 HG21 0.0095 -0.0013 -0.0168 630 VAL 43 HG22 0.0097 -0.0048 -0.0168 631 VAL 43 HG23 0.0073 0.0001 -0.0157 632 VAL 43 C 0.0012 -0.0033 -0.0125 633 VAL 43 O 0.0027 -0.0034 -0.0133 634 ALA 44 N -0.0016 -0.0017 -0.0104 635 ALA 44 HN -0.0026 -0.0019 -0.0097 636 ALA 44 CA -0.0016 0.0005 -0.0099 637 ALA 44 HA -0.0003 0.0006 -0.0106 638 ALA 44 CB -0.0039 0.0007 -0.0084 639 ALA 44 HB1 -0.0044 -0.0011 -0.0085 640 ALA 44 HB2 -0.0052 0.0008 -0.0075 641 ALA 44 HB3 -0.0038 0.0024 -0.0080 642 ALA 44 C -0.0010 0.0028 -0.0098 643 ALA 44 O -0.0015 0.0027 -0.0094 644 LEU 45 N -0.0002 0.0030 -0.0080 645 LEU 45 HN -0.0001 0.0030 -0.0080 646 LEU 45 CA 0.0005 0.0047 -0.0084 647 LEU 45 HA 0.0006 0.0044 -0.0084 648 LEU 45 CB 0.0024 0.0052 -0.0095 649 LEU 45 HB1 0.0029 0.0066 -0.0098 650 LEU 45 HB2 0.0023 0.0054 -0.0095 651 LEU 45 CG 0.0037 0.0035 -0.0103 652 LEU 45 HG 0.0033 0.0021 -0.0100 653 LEU 45 CD1 0.0055 0.0040 -0.0113 654 LEU 45 HD11 0.0064 0.0028 -0.0118 655 LEU 45 HD12 0.0053 0.0042 -0.0112 656 LEU 45 HD13 0.0060 0.0054 -0.0116 657 LEU 45 CD2 0.0040 0.0031 -0.0104 658 LEU 45 HD21 0.0039 0.0045 -0.0103 659 LEU 45 HD22 0.0030 0.0020 -0.0099 660 LEU 45 HD23 0.0053 0.0025 -0.0112 661 LEU 45 C -0.0006 0.0065 -0.0078 662 LEU 45 O -0.0009 0.0071 -0.0076 663 LYS 46 N -0.0010 0.0019 -0.0037 664 LYS 46 HN -0.0016 0.0023 -0.0035 665 LYS 46 CA -0.0011 0.0024 -0.0032 666 LYS 46 HA -0.0003 0.0020 -0.0033 667 LYS 46 CB -0.0024 0.0023 -0.0036 668 LYS 46 HB1 -0.0025 0.0016 -0.0045 669 LYS 46 HB2 -0.0023 0.0025 -0.0034 670 LYS 46 CG -0.0037 0.0030 -0.0034 671 LYS 46 HG1 -0.0037 0.0038 -0.0026 672 LYS 46 HG2 -0.0038 0.0029 -0.0036 673 LYS 46 CD -0.0049 0.0028 -0.0040 674 LYS 46 HD1 -0.0050 0.0020 -0.0048 675 LYS 46 HD2 -0.0047 0.0028 -0.0039 676 LYS 46 CE -0.0063 0.0035 -0.0037 677 LYS 46 HE1 -0.0063 0.0043 -0.0029 678 LYS 46 HE2 -0.0065 0.0035 -0.0037 679 LYS 46 NZ -0.0074 0.0032 -0.0044 680 LYS 46 HZ1 -0.0076 0.0026 -0.0050 681 LYS 46 HZ2 -0.0082 0.0037 -0.0041 682 LYS 46 HZ3 -0.0070 0.0029 -0.0046 683 LYS 46 C -0.0009 0.0034 -0.0021 684 LYS 46 O -0.0012 0.0039 -0.0017 685 THR 47 N -0.0024 -0.0006 0.0003 686 THR 47 HN -0.0018 -0.0011 -0.0002 687 THR 47 CA -0.0026 -0.0020 0.0007 688 THR 47 HA -0.0037 -0.0017 0.0017 689 THR 47 CB -0.0025 -0.0041 0.0008 690 THR 47 HB -0.0029 -0.0050 0.0013 691 THR 47 OG1 -0.0012 -0.0048 -0.0005 692 THR 47 HG1 -0.0013 -0.0059 -0.0003 693 THR 47 CG2 -0.0034 -0.0042 0.0016 694 THR 47 HG21 -0.0030 -0.0033 0.0011 695 THR 47 HG22 -0.0034 -0.0057 0.0018 696 THR 47 HG23 -0.0045 -0.0037 0.0026 697 THR 47 C -0.0017 -0.0019 -0.0002 698 THR 47 O -0.0007 -0.0009 -0.0013 699 HIS 48 N -0.0002 -0.0036 -0.0016 700 HIS 48 HN -0.0012 -0.0047 0.0002 701 HIS 48 CA 0.0009 -0.0032 -0.0041 702 HIS 48 HA 0.0016 -0.0006 -0.0045 703 HIS 48 CB 0.0002 -0.0045 -0.0031 704 HIS 48 HB1 -0.0004 -0.0030 -0.0009 705 HIS 48 HB2 0.0010 -0.0041 -0.0049 706 HIS 48 CD2 -0.0008 -0.0106 -0.0038 707 HIS 48 HD2 -0.0000 -0.0108 -0.0058 708 HIS 48 CG -0.0009 -0.0080 -0.0023 709 HIS 48 NE2 -0.0021 -0.0133 -0.0021 710 HIS 48 HE2 -0.0024 -0.0156 -0.0025 711 HIS 48 ND1 -0.0022 -0.0090 0.0003 712 HIS 48 HD1 -0.0025 -0.0076 0.0018 713 HIS 48 CE1 -0.0028 -0.0122 0.0003 714 HIS 48 HE1 -0.0039 -0.0138 0.0020 715 HIS 48 C 0.0018 -0.0051 -0.0071 716 HIS 48 O 0.0030 -0.0041 -0.0097 717 CYS 49 N 0.0018 -0.0082 -0.0032 718 CYS 49 HN 0.0002 -0.0081 -0.0023 719 CYS 49 CA 0.0037 -0.0091 -0.0043 720 CYS 49 HA 0.0051 -0.0099 -0.0051 721 CYS 49 CB 0.0026 -0.0112 -0.0041 722 CYS 49 HB1 0.0012 -0.0104 -0.0032 723 CYS 49 HB2 0.0015 -0.0128 -0.0039 724 CYS 49 SG 0.0047 -0.0129 -0.0055 725 CYS 49 HG1 0.0060 -0.0106 -0.0057 726 CYS 49 C 0.0048 -0.0067 -0.0044 727 CYS 49 O 0.0064 -0.0069 -0.0052 728 GLY 50 N 0.0008 -0.0036 -0.0020 729 GLY 50 HN 0.0004 -0.0038 -0.0022 730 GLY 50 CA 0.0012 -0.0028 -0.0017 731 GLY 50 HA1 0.0018 -0.0029 -0.0015 732 GLY 50 HA2 0.0010 -0.0027 -0.0017 733 GLY 50 C 0.0009 -0.0021 -0.0016 734 GLY 50 O 0.0013 -0.0014 -0.0013 735 LYS 51 N 0.0002 -0.0019 -0.0012 736 LYS 51 HN -0.0009 -0.0033 -0.0011 737 LYS 51 CA -0.0000 -0.0003 -0.0014 738 LYS 51 HA 0.0016 0.0006 -0.0015 739 LYS 51 CB -0.0006 -0.0016 -0.0013 740 LYS 51 HB1 -0.0006 -0.0003 -0.0015 741 LYS 51 HB2 -0.0024 -0.0024 -0.0013 742 LYS 51 CG 0.0011 -0.0035 -0.0009 743 LYS 51 HG1 0.0004 -0.0045 -0.0008 744 LYS 51 HG2 0.0013 -0.0048 -0.0007 745 LYS 51 CD 0.0036 -0.0026 -0.0009 746 LYS 51 HD1 0.0043 -0.0015 -0.0010 747 LYS 51 HD2 0.0033 -0.0015 -0.0011 748 LYS 51 CE 0.0053 -0.0046 -0.0005 749 LYS 51 HE1 0.0044 -0.0059 -0.0004 750 LYS 51 HE2 0.0058 -0.0055 -0.0003 751 LYS 51 NZ 0.0074 -0.0037 -0.0005 752 LYS 51 HZ1 0.0086 -0.0050 -0.0002 753 LYS 51 HZ2 0.0069 -0.0030 -0.0006 754 LYS 51 HZ3 0.0082 -0.0023 -0.0007 755 LYS 51 C -0.0020 0.0014 -0.0018 756 LYS 51 O -0.0038 0.0007 -0.0018 757 TYR 52 N -0.0024 0.0038 -0.0037 758 TYR 52 HN -0.0013 0.0045 -0.0034 759 TYR 52 CA -0.0035 0.0041 -0.0054 760 TYR 52 HA -0.0047 0.0032 -0.0055 761 TYR 52 CB -0.0031 0.0048 -0.0059 762 TYR 52 HB1 -0.0037 0.0053 -0.0073 763 TYR 52 HB2 -0.0018 0.0056 -0.0055 764 TYR 52 CG -0.0036 0.0037 -0.0049 765 TYR 52 CD1 -0.0028 0.0031 -0.0032 766 TYR 52 HD1 -0.0017 0.0035 -0.0025 767 TYR 52 CE1 -0.0033 0.0021 -0.0024 768 TYR 52 HE1 -0.0027 0.0017 -0.0010 769 TYR 52 CZ -0.0047 0.0016 -0.0033 770 TYR 52 OH -0.0052 0.0005 -0.0024 771 TYR 52 HH -0.0061 0.0004 -0.0032 772 TYR 52 CD2 -0.0050 0.0032 -0.0058 773 TYR 52 HD2 -0.0056 0.0036 -0.0072 774 TYR 52 CE2 -0.0055 0.0021 -0.0050 775 TYR 52 HE2 -0.0065 0.0018 -0.0057 776 TYR 52 C -0.0034 0.0052 -0.0068 777 TYR 52 O -0.0021 0.0063 -0.0068 778 LEU 53 N -0.0029 0.0047 -0.0069 779 LEU 53 HN -0.0039 0.0045 -0.0068 780 LEU 53 CA -0.0024 0.0049 -0.0076 781 LEU 53 HA -0.0015 0.0049 -0.0070 782 LEU 53 CB -0.0033 0.0047 -0.0075 783 LEU 53 HB1 -0.0029 0.0049 -0.0082 784 LEU 53 HB2 -0.0043 0.0046 -0.0079 785 LEU 53 CG -0.0034 0.0045 -0.0062 786 LEU 53 HG -0.0024 0.0046 -0.0058 787 LEU 53 CD1 -0.0041 0.0042 -0.0052 788 LEU 53 HD11 -0.0041 0.0040 -0.0043 789 LEU 53 HD12 -0.0036 0.0042 -0.0050 790 LEU 53 HD13 -0.0051 0.0040 -0.0055 791 LEU 53 CD2 -0.0040 0.0044 -0.0064 792 LEU 53 HD21 -0.0034 0.0046 -0.0071 793 LEU 53 HD22 -0.0040 0.0042 -0.0054 794 LEU 53 HD23 -0.0050 0.0043 -0.0068 795 LEU 53 C -0.0020 0.0052 -0.0089 796 LEU 53 O -0.0027 0.0052 -0.0096 797 SER 54 N -0.0073 0.0084 -0.0113 798 SER 54 HN -0.0076 0.0086 -0.0117 799 SER 54 CA -0.0076 0.0086 -0.0107 800 SER 54 HA -0.0072 0.0083 -0.0104 801 SER 54 CB -0.0079 0.0089 -0.0102 802 SER 54 HB1 -0.0083 0.0091 -0.0106 803 SER 54 HB2 -0.0077 0.0087 -0.0101 804 SER 54 OG -0.0082 0.0090 -0.0096 805 SER 54 HG1 -0.0078 0.0088 -0.0093 806 SER 54 C -0.0079 0.0088 -0.0110 807 SER 54 O -0.0082 0.0090 -0.0116 808 ILE 55 N -0.0093 0.0064 -0.0099 809 ILE 55 HN -0.0093 0.0053 -0.0089 810 ILE 55 CA -0.0089 0.0063 -0.0099 811 ILE 55 HA -0.0086 0.0075 -0.0111 812 ILE 55 CB -0.0068 0.0049 -0.0091 813 ILE 55 HB -0.0072 0.0036 -0.0078 814 ILE 55 CG2 -0.0047 0.0052 -0.0099 815 ILE 55 HG21 -0.0044 0.0065 -0.0112 816 ILE 55 HG22 -0.0051 0.0049 -0.0095 817 ILE 55 HG23 -0.0032 0.0043 -0.0094 818 ILE 55 CG1 -0.0062 0.0051 -0.0094 819 ILE 55 HG11 -0.0074 0.0045 -0.0086 820 ILE 55 HG12 -0.0044 0.0043 -0.0091 821 ILE 55 CD -0.0061 0.0069 -0.0112 822 ILE 55 HD1 -0.0079 0.0077 -0.0115 823 ILE 55 HD2 -0.0050 0.0076 -0.0121 824 ILE 55 HD3 -0.0055 0.0069 -0.0113 825 ILE 55 C -0.0112 0.0060 -0.0091 826 ILE 55 O -0.0113 0.0058 -0.0089 827 GLY 56 N -0.0133 0.0111 -0.0062 828 GLY 56 HN -0.0101 0.0123 -0.0082 829 GLY 56 CA -0.0207 0.0096 -0.0056 830 GLY 56 HA1 -0.0235 0.0104 -0.0104 831 GLY 56 HA2 -0.0204 0.0095 -0.0049 832 GLY 56 C -0.0248 0.0072 0.0004 833 GLY 56 O -0.0221 0.0060 0.0063 834 ASP 57 N -0.0506 -0.0052 -0.0011 835 ASP 57 HN -0.0676 0.0110 -0.0205 836 ASP 57 CA -0.0656 -0.0286 0.0203 837 ASP 57 HA -0.0584 -0.0491 0.0425 838 ASP 57 CB -0.1128 -0.0294 0.0134 839 ASP 57 HB1 -0.1255 -0.0469 0.0291 840 ASP 57 HB2 -0.1204 -0.0083 -0.0095 841 ASP 57 CG -0.1356 -0.0347 0.0150 842 ASP 57 OD1 -0.1172 -0.0430 0.0266 843 ASP 57 OD2 -0.1728 -0.0313 0.0054 844 ASP 57 C -0.0475 -0.0246 0.0192 845 ASP 57 O -0.0621 -0.0389 0.0315 846 HIS 58 N -0.0210 0.0021 -0.0019 847 HIS 58 HN -0.0235 0.0013 -0.0010 848 HIS 58 CA -0.0125 0.0077 -0.0047 849 HIS 58 HA -0.0086 0.0042 -0.0069 850 HIS 58 CB -0.0142 0.0181 -0.0023 851 HIS 58 HB1 -0.0192 0.0213 0.0004 852 HIS 58 HB2 -0.0172 0.0175 -0.0011 853 HIS 58 CD2 -0.0051 0.0345 -0.0036 854 HIS 58 HD2 -0.0097 0.0385 -0.0009 855 HIS 58 CG -0.0062 0.0254 -0.0045 856 HIS 58 NE2 0.0034 0.0381 -0.0066 857 HIS 58 HE2 0.0061 0.0448 -0.0067 858 HIS 58 ND1 0.0015 0.0232 -0.0082 859 HIS 58 HD1 0.0026 0.0170 -0.0096 860 HIS 58 CE1 0.0070 0.0310 -0.0093 861 HIS 58 HE1 0.0136 0.0319 -0.0120 862 HIS 58 C -0.0065 0.0081 -0.0071 863 HIS 58 O -0.0092 0.0050 -0.0065 864 LYS 59 N 0.0010 0.0078 -0.0124 865 LYS 59 HN 0.0030 0.0089 -0.0125 866 LYS 59 CA 0.0030 0.0081 -0.0130 867 LYS 59 HA 0.0020 0.0051 -0.0144 868 LYS 59 CB 0.0083 0.0091 -0.0142 869 LYS 59 HB1 0.0098 0.0096 -0.0145 870 LYS 59 HB2 0.0093 0.0122 -0.0128 871 LYS 59 CG 0.0106 0.0058 -0.0170 872 LYS 59 HG1 0.0144 0.0068 -0.0178 873 LYS 59 HG2 0.0098 0.0059 -0.0167 874 LYS 59 CD 0.0090 0.0014 -0.0192 875 LYS 59 HD1 0.0111 -0.0007 -0.0212 876 LYS 59 HD2 0.0054 0.0003 -0.0185 877 LYS 59 CE 0.0091 0.0006 -0.0197 878 LYS 59 HE1 0.0081 -0.0028 -0.0213 879 LYS 59 HE2 0.0067 0.0023 -0.0178 880 LYS 59 NZ 0.0137 0.0021 -0.0204 881 LYS 59 HZ1 0.0161 0.0008 -0.0221 882 LYS 59 HZ2 0.0145 0.0053 -0.0187 883 LYS 59 HZ3 0.0137 0.0013 -0.0209 884 LYS 59 C 0.0014 0.0112 -0.0106 885 LYS 59 O 0.0012 0.0103 -0.0110 886 GLN 60 N 0.0015 0.0130 -0.0113 887 GLN 60 HN 0.0027 0.0142 -0.0108 888 GLN 60 CA 0.0001 0.0132 -0.0085 889 GLN 60 HA -0.0004 0.0123 -0.0094 890 GLN 60 CB 0.0021 0.0159 -0.0061 891 GLN 60 HB1 0.0010 0.0159 -0.0042 892 GLN 60 HB2 0.0024 0.0167 -0.0048 893 GLN 60 CG 0.0052 0.0175 -0.0079 894 GLN 60 HG1 0.0062 0.0193 -0.0060 895 GLN 60 HG2 0.0065 0.0180 -0.0093 896 GLN 60 CD 0.0052 0.0163 -0.0106 897 GLN 60 OE1 0.0059 0.0155 -0.0136 898 GLN 60 NE2 0.0045 0.0163 -0.0094 899 GLN 60 HE21 0.0038 0.0168 -0.0070 900 GLN 60 HE22 0.0048 0.0157 -0.0111 901 GLN 60 C -0.0026 0.0119 -0.0065 902 GLN 60 O -0.0028 0.0120 -0.0059 903 VAL 61 N -0.0026 0.0076 -0.0091 904 VAL 61 HN -0.0024 0.0076 -0.0093 905 VAL 61 CA -0.0036 0.0070 -0.0085 906 VAL 61 HA -0.0038 0.0065 -0.0090 907 VAL 61 CB -0.0043 0.0064 -0.0084 908 VAL 61 HB -0.0040 0.0069 -0.0079 909 VAL 61 CG1 -0.0054 0.0057 -0.0076 910 VAL 61 HG11 -0.0057 0.0053 -0.0080 911 VAL 61 HG12 -0.0059 0.0053 -0.0077 912 VAL 61 HG13 -0.0055 0.0062 -0.0067 913 VAL 61 CG2 -0.0042 0.0057 -0.0097 914 VAL 61 HG21 -0.0048 0.0053 -0.0096 915 VAL 61 HG22 -0.0045 0.0053 -0.0101 916 VAL 61 HG23 -0.0035 0.0062 -0.0102 917 VAL 61 C -0.0038 0.0074 -0.0072 918 VAL 61 O -0.0035 0.0082 -0.0065 919 TYR 62 N -0.0115 0.0081 -0.0096 920 TYR 62 HN -0.0111 0.0085 -0.0090 921 TYR 62 CA -0.0106 0.0080 -0.0090 922 TYR 62 HA -0.0112 0.0078 -0.0097 923 TYR 62 CB -0.0103 0.0095 -0.0077 924 TYR 62 HB1 -0.0094 0.0096 -0.0070 925 TYR 62 HB2 -0.0114 0.0104 -0.0077 926 TYR 62 CG -0.0099 0.0096 -0.0073 927 TYR 62 CD1 -0.0083 0.0093 -0.0064 928 TYR 62 HD1 -0.0074 0.0090 -0.0060 929 TYR 62 CE1 -0.0080 0.0094 -0.0061 930 TYR 62 HE1 -0.0068 0.0091 -0.0054 931 TYR 62 CZ -0.0091 0.0097 -0.0066 932 TYR 62 OH -0.0087 0.0098 -0.0063 933 TYR 62 HH -0.0095 0.0095 -0.0070 934 TYR 62 CD2 -0.0110 0.0100 -0.0078 935 TYR 62 HD2 -0.0122 0.0102 -0.0085 936 TYR 62 CE2 -0.0106 0.0100 -0.0075 937 TYR 62 HE2 -0.0115 0.0103 -0.0079 938 TYR 62 C -0.0091 0.0066 -0.0090 939 TYR 62 O -0.0085 0.0062 -0.0089 940 LEU 63 N -0.0031 0.0046 -0.0039 941 LEU 63 HN -0.0021 0.0044 -0.0036 942 LEU 63 CA -0.0029 0.0036 -0.0032 943 LEU 63 HA -0.0040 0.0039 -0.0036 944 LEU 63 CB -0.0034 0.0016 -0.0020 945 LEU 63 HB1 -0.0021 0.0011 -0.0014 946 LEU 63 HB2 -0.0047 0.0015 -0.0021 947 LEU 63 CG -0.0042 0.0005 -0.0013 948 LEU 63 HG -0.0031 0.0009 -0.0014 949 LEU 63 CD1 -0.0063 0.0009 -0.0019 950 LEU 63 HD11 -0.0074 0.0006 -0.0019 951 LEU 63 HD12 -0.0068 0.0001 -0.0014 952 LEU 63 HD13 -0.0064 0.0023 -0.0028 953 LEU 63 CD2 -0.0040 -0.0014 -0.0001 954 LEU 63 HD21 -0.0047 -0.0022 0.0004 955 LEU 63 HD22 -0.0049 -0.0018 0.0000 956 LEU 63 HD23 -0.0024 -0.0017 0.0003 957 LEU 63 C -0.0008 0.0039 -0.0031 958 LEU 63 O 0.0007 0.0037 -0.0027 959 SER 64 N -0.0036 0.0062 -0.0053 960 SER 64 HN -0.0046 0.0059 -0.0056 961 SER 64 CA -0.0018 0.0071 -0.0047 962 SER 64 HA -0.0010 0.0078 -0.0046 963 SER 64 CB -0.0019 0.0087 -0.0053 964 SER 64 HB1 -0.0028 0.0081 -0.0056 965 SER 64 HB2 -0.0027 0.0099 -0.0061 966 SER 64 OG -0.0002 0.0097 -0.0048 967 SER 64 HG1 0.0002 0.0089 -0.0044 968 SER 64 C -0.0006 0.0057 -0.0036 969 SER 64 O -0.0013 0.0042 -0.0035 970 HIS 65 N 0.0032 0.0084 -0.0021 971 HIS 65 HN 0.0038 0.0118 -0.0019 972 HIS 65 CA 0.0064 0.0056 0.0007 973 HIS 65 HA 0.0055 0.0020 0.0002 974 HIS 65 CB 0.0094 0.0061 0.0029 975 HIS 65 HB1 0.0104 0.0099 0.0035 976 HIS 65 HB2 0.0081 0.0052 0.0020 977 HIS 65 CD2 0.0161 0.0043 0.0084 978 HIS 65 HD2 0.0174 0.0078 0.0092 979 HIS 65 CG 0.0125 0.0031 0.0057 980 HIS 65 NE2 0.0179 0.0002 0.0101 981 HIS 65 HE2 0.0205 -0.0002 0.0122 982 HIS 65 ND1 0.0120 -0.0018 0.0057 983 HIS 65 HD1 0.0097 -0.0036 0.0040 984 HIS 65 CE1 0.0153 -0.0034 0.0084 985 HIS 65 HE1 0.0159 -0.0071 0.0092 986 HIS 65 C 0.0081 0.0070 0.0019 987 HIS 65 O 0.0095 0.0110 0.0026 988 HIS 66 N 0.0053 0.0046 -0.0000 989 HIS 66 HN 0.0042 0.0006 0.0001 990 HIS 66 CA 0.0055 0.0056 -0.0002 991 HIS 66 HA 0.0042 0.0013 -0.0001 992 HIS 66 CB 0.0105 0.0074 0.0034 993 HIS 66 HB1 0.0104 0.0077 0.0032 994 HIS 66 HB2 0.0120 0.0116 0.0035 995 HIS 66 CD2 0.0183 0.0039 0.0105 996 HIS 66 HD2 0.0207 0.0079 0.0114 997 HIS 66 CG 0.0137 0.0031 0.0070 998 HIS 66 NE2 0.0195 -0.0014 0.0129 999 HIS 66 HE2 0.0227 -0.0023 0.0157 1000 HIS 66 ND1 0.0119 -0.0027 0.0071 1001 HIS 66 HD1 0.0086 -0.0046 0.0050 1002 HIS 66 CE1 0.0155 -0.0052 0.0107 1003 HIS 66 HE1 0.0153 -0.0099 0.0118 1004 HIS 66 C 0.0020 0.0093 -0.0039 1005 HIS 66 O -0.0004 0.0116 -0.0065 1006 LEU 67 N -0.0011 0.0059 -0.0011 1007 LEU 67 HN -0.0013 0.0051 -0.0003 1008 LEU 67 CA -0.0015 0.0062 -0.0029 1009 LEU 67 HA -0.0017 0.0063 -0.0037 1010 LEU 67 CB -0.0026 0.0049 -0.0034 1011 LEU 67 HB1 -0.0024 0.0048 -0.0026 1012 LEU 67 HB2 -0.0032 0.0038 -0.0029 1013 LEU 67 CG -0.0032 0.0050 -0.0054 1014 LEU 67 HG -0.0028 0.0058 -0.0058 1015 LEU 67 CD1 -0.0033 0.0055 -0.0066 1016 LEU 67 HD11 -0.0025 0.0067 -0.0066 1017 LEU 67 HD12 -0.0037 0.0047 -0.0061 1018 LEU 67 HD13 -0.0039 0.0053 -0.0079 1019 LEU 67 CD2 -0.0044 0.0034 -0.0057 1020 LEU 67 HD21 -0.0049 0.0034 -0.0071 1021 LEU 67 HD22 -0.0049 0.0025 -0.0053 1022 LEU 67 HD23 -0.0044 0.0030 -0.0048 1023 LEU 67 C -0.0006 0.0078 -0.0035 1024 LEU 67 O -0.0003 0.0081 -0.0030 1025 HIS 68 N -0.0007 0.0094 -0.0085 1026 HIS 68 HN -0.0011 0.0092 -0.0103 1027 HIS 68 CA -0.0035 0.0097 -0.0057 1028 HIS 68 HA -0.0043 0.0097 -0.0055 1029 HIS 68 CB -0.0069 0.0094 -0.0066 1030 HIS 68 HB1 -0.0062 0.0094 -0.0068 1031 HIS 68 HB2 -0.0079 0.0090 -0.0092 1032 HIS 68 CD2 -0.0121 0.0098 -0.0023 1033 HIS 68 HD2 -0.0121 0.0097 -0.0026 1034 HIS 68 CG -0.0099 0.0097 -0.0039 1035 HIS 68 NE2 -0.0144 0.0100 -0.0001 1036 HIS 68 HE2 -0.0161 0.0102 0.0018 1037 HIS 68 ND1 -0.0108 0.0098 -0.0027 1038 HIS 68 HD1 -0.0096 0.0098 -0.0033 1039 HIS 68 CE1 -0.0135 0.0100 -0.0004 1040 HIS 68 HE1 -0.0149 0.0102 0.0012 1041 HIS 68 C -0.0020 0.0103 -0.0020 1042 HIS 68 O 0.0004 0.0104 -0.0017 1043 GLY 69 N -0.0049 0.0126 0.0016 1044 GLY 69 HN -0.0065 0.0130 0.0016 1045 GLY 69 CA -0.0038 0.0141 0.0052 1046 GLY 69 HA1 -0.0042 0.0154 0.0074 1047 GLY 69 HA2 -0.0007 0.0134 0.0052 1048 GLY 69 C -0.0063 0.0151 0.0058 1049 GLY 69 O -0.0047 0.0154 0.0070 1050 ASP 70 N -0.0076 0.0127 0.0119 1051 ASP 70 HN -0.0126 0.0129 0.0090 1052 ASP 70 CA -0.0120 0.0136 0.0140 1053 ASP 70 HA -0.0088 0.0144 0.0214 1054 ASP 70 CB -0.0239 0.0152 0.0150 1055 ASP 70 HB1 -0.0272 0.0161 0.0180 1056 ASP 70 HB2 -0.0277 0.0144 0.0075 1057 ASP 70 CG -0.0264 0.0167 0.0225 1058 ASP 70 OD1 -0.0238 0.0179 0.0317 1059 ASP 70 OD2 -0.0306 0.0167 0.0189 1060 ASP 70 C -0.0093 0.0120 0.0060 1061 ASP 70 O -0.0075 0.0103 -0.0029 1062 HIS 71 N -0.0096 0.0096 0.0047 1063 HIS 71 HN -0.0107 0.0104 0.0094 1064 HIS 71 CA -0.0083 0.0088 0.0008 1065 HIS 71 HA -0.0050 0.0089 0.0039 1066 HIS 71 CB -0.0146 0.0095 -0.0002 1067 HIS 71 HB1 -0.0135 0.0090 -0.0026 1068 HIS 71 HB2 -0.0183 0.0096 -0.0032 1069 HIS 71 CD2 -0.0235 0.0120 0.0088 1070 HIS 71 HD2 -0.0275 0.0122 0.0065 1071 HIS 71 CG -0.0176 0.0109 0.0063 1072 HIS 71 NE2 -0.0238 0.0129 0.0150 1073 HIS 71 HE2 -0.0275 0.0139 0.0181 1074 HIS 71 ND1 -0.0140 0.0111 0.0109 1075 HIS 71 HD1 -0.0095 0.0104 0.0103 1076 HIS 71 CE1 -0.0180 0.0123 0.0160 1077 HIS 71 HE1 -0.0167 0.0128 0.0205 1078 HIS 71 C -0.0046 0.0074 -0.0057 1079 HIS 71 O -0.0072 0.0070 -0.0110 1080 SER 72 N -0.0039 0.0071 -0.0070 1081 SER 72 HN -0.0036 0.0066 -0.0054 1082 SER 72 CA -0.0031 0.0063 -0.0082 1083 SER 72 HA -0.0033 0.0067 -0.0099 1084 SER 72 CB -0.0036 0.0068 -0.0071 1085 SER 72 HB1 -0.0030 0.0063 -0.0082 1086 SER 72 HB2 -0.0032 0.0062 -0.0053 1087 SER 72 OG -0.0052 0.0085 -0.0071 1088 SER 72 HG1 -0.0057 0.0089 -0.0057 1089 SER 72 C -0.0013 0.0044 -0.0081 1090 SER 72 O -0.0005 0.0036 -0.0088 1091 LEU 73 N -0.0024 0.0009 -0.0098 1092 LEU 73 HN -0.0023 0.0004 -0.0098 1093 LEU 73 CA -0.0009 -0.0015 -0.0102 1094 LEU 73 HA -0.0013 -0.0008 -0.0102 1095 LEU 73 CB -0.0015 -0.0049 -0.0085 1096 LEU 73 HB1 -0.0006 -0.0065 -0.0087 1097 LEU 73 HB2 -0.0006 -0.0060 -0.0089 1098 LEU 73 CG -0.0045 -0.0051 -0.0060 1099 LEU 73 HG -0.0055 -0.0036 -0.0058 1100 LEU 73 CD1 -0.0048 -0.0086 -0.0046 1101 LEU 73 HD11 -0.0070 -0.0087 -0.0028 1102 LEU 73 HD12 -0.0038 -0.0096 -0.0051 1103 LEU 73 HD13 -0.0039 -0.0102 -0.0047 1104 LEU 73 CD2 -0.0060 -0.0038 -0.0053 1105 LEU 73 HD21 -0.0059 -0.0012 -0.0063 1106 LEU 73 HD22 -0.0082 -0.0040 -0.0035 1107 LEU 73 HD23 -0.0051 -0.0053 -0.0055 1108 LEU 73 C 0.0022 -0.0018 -0.0125 1109 LEU 73 O 0.0031 -0.0020 -0.0132 1110 PHE 74 N 0.0033 -0.0019 -0.0121 1111 PHE 74 HN 0.0029 -0.0015 -0.0122 1112 PHE 74 CA 0.0054 -0.0016 -0.0132 1113 PHE 74 HA 0.0056 -0.0020 -0.0130 1114 PHE 74 CB 0.0056 0.0007 -0.0146 1115 PHE 74 HB1 0.0073 0.0009 -0.0154 1116 PHE 74 HB2 0.0052 0.0012 -0.0148 1117 PHE 74 CG 0.0041 0.0020 -0.0148 1118 PHE 74 CD1 0.0020 0.0028 -0.0145 1119 PHE 74 HD1 0.0014 0.0025 -0.0141 1120 PHE 74 CE1 0.0006 0.0041 -0.0147 1121 PHE 74 HE1 -0.0011 0.0047 -0.0145 1122 PHE 74 CZ 0.0013 0.0045 -0.0153 1123 PHE 74 HZ 0.0002 0.0055 -0.0155 1124 PHE 74 CD2 0.0048 0.0024 -0.0154 1125 PHE 74 HD2 0.0065 0.0018 -0.0157 1126 PHE 74 CE2 0.0034 0.0037 -0.0156 1127 PHE 74 HE2 0.0040 0.0040 -0.0161 1128 PHE 74 C 0.0073 -0.0028 -0.0132 1129 PHE 74 O 0.0072 -0.0036 -0.0127 1130 HIS 75 N 0.0126 -0.0016 -0.0168 1131 HIS 75 HN 0.0120 -0.0022 -0.0165 1132 HIS 75 CA 0.0148 -0.0007 -0.0158 1133 HIS 75 HA 0.0154 0.0001 -0.0165 1134 HIS 75 CB 0.0152 -0.0020 -0.0134 1135 HIS 75 HB1 0.0146 -0.0028 -0.0127 1136 HIS 75 HB2 0.0143 -0.0027 -0.0131 1137 HIS 75 CD2 0.0193 0.0002 -0.0125 1138 HIS 75 HD2 0.0197 0.0014 -0.0141 1139 HIS 75 CG 0.0175 -0.0013 -0.0120 1140 HIS 75 NE2 0.0208 0.0001 -0.0106 1141 HIS 75 HE2 0.0224 0.0010 -0.0104 1142 HIS 75 ND1 0.0178 -0.0024 -0.0099 1143 HIS 75 HD1 0.0168 -0.0036 -0.0090 1144 HIS 75 CE1 0.0199 -0.0015 -0.0091 1145 HIS 75 HE1 0.0207 -0.0020 -0.0074 1146 HIS 75 C 0.0160 0.0003 -0.0162 1147 HIS 75 O 0.0156 -0.0002 -0.0158 1148 LEU 76 N 0.0174 0.0015 -0.0151 1149 LEU 76 HN 0.0173 0.0016 -0.0152 1150 LEU 76 CA 0.0177 0.0019 -0.0150 1151 LEU 76 HA 0.0177 0.0018 -0.0150 1152 LEU 76 CB 0.0177 0.0024 -0.0154 1153 LEU 76 HB1 0.0179 0.0026 -0.0154 1154 LEU 76 HB2 0.0178 0.0025 -0.0154 1155 LEU 76 CG 0.0172 0.0024 -0.0158 1156 LEU 76 HG 0.0170 0.0021 -0.0158 1157 LEU 76 CD1 0.0172 0.0029 -0.0162 1158 LEU 76 HD11 0.0175 0.0032 -0.0162 1159 LEU 76 HD12 0.0169 0.0029 -0.0165 1160 LEU 76 HD13 0.0173 0.0029 -0.0161 1161 LEU 76 CD2 0.0171 0.0023 -0.0159 1162 LEU 76 HD21 0.0171 0.0019 -0.0157 1163 LEU 76 HD22 0.0167 0.0023 -0.0162 1164 LEU 76 HD23 0.0173 0.0026 -0.0159 1165 LEU 76 C 0.0182 0.0019 -0.0147 1166 LEU 76 O 0.0183 0.0020 -0.0146 1167 GLU 77 N 0.0180 0.0071 -0.0142 1168 GLU 77 HN 0.0176 0.0059 -0.0141 1169 GLU 77 CA 0.0175 0.0081 -0.0129 1170 GLU 77 HA 0.0180 0.0093 -0.0130 1171 GLU 77 CB 0.0167 0.0077 -0.0117 1172 GLU 77 HB1 0.0163 0.0086 -0.0107 1173 GLU 77 HB2 0.0162 0.0065 -0.0114 1174 GLU 77 CG 0.0169 0.0079 -0.0120 1175 GLU 77 HG1 0.0170 0.0069 -0.0127 1176 GLU 77 HG2 0.0176 0.0089 -0.0126 1177 GLU 77 CD 0.0163 0.0082 -0.0107 1178 GLU 77 OE1 0.0155 0.0072 -0.0100 1179 GLU 77 OE2 0.0165 0.0095 -0.0105 1180 GLU 77 C 0.0173 0.0080 -0.0125 1181 GLU 77 O 0.0167 0.0068 -0.0122 1182 HIS 78 N 0.0121 0.0100 -0.0122 1183 HIS 78 HN 0.0121 0.0116 -0.0132 1184 HIS 78 CA 0.0107 0.0086 -0.0106 1185 HIS 78 HA 0.0112 0.0068 -0.0097 1186 HIS 78 CB 0.0112 0.0087 -0.0109 1187 HIS 78 HB1 0.0097 0.0081 -0.0098 1188 HIS 78 HB2 0.0111 0.0105 -0.0120 1189 HIS 78 CD2 0.0159 0.0077 -0.0124 1190 HIS 78 HD2 0.0165 0.0094 -0.0137 1191 HIS 78 CG 0.0137 0.0072 -0.0110 1192 HIS 78 NE2 0.0176 0.0058 -0.0119 1193 HIS 78 HE2 0.0194 0.0056 -0.0126 1194 HIS 78 ND1 0.0140 0.0049 -0.0097 1195 HIS 78 HD1 0.0127 0.0039 -0.0085 1196 HIS 78 CE1 0.0164 0.0041 -0.0102 1197 HIS 78 HE1 0.0172 0.0023 -0.0094 1198 HIS 78 C 0.0079 0.0094 -0.0099 1199 HIS 78 O 0.0069 0.0115 -0.0108 1200 HIS 79 N 0.0007 0.0054 -0.0141 1201 HIS 79 HN 0.0025 0.0026 -0.0125 1202 HIS 79 CA -0.0043 0.0062 -0.0127 1203 HIS 79 HA -0.0060 0.0088 -0.0142 1204 HIS 79 CB -0.0059 0.0066 -0.0124 1205 HIS 79 HB1 -0.0097 0.0068 -0.0110 1206 HIS 79 HB2 -0.0039 0.0041 -0.0111 1207 HIS 79 CD2 -0.0027 0.0105 -0.0170 1208 HIS 79 HD2 -0.0003 0.0083 -0.0162 1209 HIS 79 CG -0.0053 0.0102 -0.0157 1210 HIS 79 NE2 -0.0039 0.0144 -0.0198 1211 HIS 79 HE2 -0.0027 0.0156 -0.0213 1212 HIS 79 ND1 -0.0082 0.0137 -0.0174 1213 HIS 79 HD1 -0.0105 0.0142 -0.0170 1214 HIS 79 CE1 -0.0072 0.0161 -0.0199 1215 HIS 79 HE1 -0.0089 0.0192 -0.0218 1216 HIS 79 C -0.0061 0.0029 -0.0092 1217 HIS 79 O -0.0049 -0.0003 -0.0070 1218 GLY 80 N -0.0139 -0.0020 -0.0113 1219 GLY 80 HN -0.0157 -0.0009 -0.0134 1220 GLY 80 CA -0.0162 -0.0068 -0.0070 1221 GLY 80 HA1 -0.0179 -0.0073 -0.0073 1222 GLY 80 HA2 -0.0194 -0.0083 -0.0069 1223 GLY 80 C -0.0113 -0.0089 -0.0022 1224 GLY 80 O -0.0081 -0.0084 -0.0012 1225 GLY 81 N -0.0094 -0.0038 0.0014 1226 GLY 81 HN -0.0108 -0.0041 0.0010 1227 GLY 81 CA -0.0055 -0.0045 0.0058 1228 GLY 81 HA1 -0.0062 -0.0060 0.0088 1229 GLY 81 HA2 -0.0059 -0.0051 0.0070 1230 GLY 81 C 0.0002 -0.0023 0.0049 1231 GLY 81 O 0.0039 -0.0025 0.0080 1232 LYS 82 N 0.0000 -0.0042 -0.0003 1233 LYS 82 HN -0.0024 -0.0038 -0.0021 1234 LYS 82 CA 0.0037 -0.0024 -0.0013 1235 LYS 82 HA 0.0056 -0.0033 0.0011 1236 LYS 82 CB 0.0028 -0.0010 -0.0039 1237 LYS 82 HB1 0.0056 0.0005 -0.0047 1238 LYS 82 HB2 0.0007 -0.0001 -0.0063 1239 LYS 82 CG 0.0008 -0.0026 -0.0023 1240 LYS 82 HG1 -0.0019 -0.0042 -0.0013 1241 LYS 82 HG2 0.0029 -0.0034 -0.0000 1242 LYS 82 CD -0.0006 -0.0013 -0.0050 1243 LYS 82 HD1 0.0021 0.0002 -0.0059 1244 LYS 82 HD2 -0.0024 -0.0004 -0.0074 1245 LYS 82 CE -0.0031 -0.0030 -0.0036 1246 LYS 82 HE1 -0.0041 -0.0019 -0.0058 1247 LYS 82 HE2 -0.0058 -0.0044 -0.0028 1248 LYS 82 NZ -0.0008 -0.0043 -0.0006 1249 LYS 82 HZ1 0.0018 -0.0030 -0.0012 1250 LYS 82 HZ2 0.0000 -0.0054 0.0016 1251 LYS 82 HZ3 -0.0025 -0.0054 0.0003 1252 LYS 82 C 0.0059 -0.0006 -0.0029 1253 LYS 82 O 0.0042 0.0002 -0.0049 1254 VAL 83 N 0.0089 0.0009 -0.0040 1255 VAL 83 HN 0.0099 -0.0004 -0.0026 1256 VAL 83 CA 0.0108 0.0019 -0.0065 1257 VAL 83 HA 0.0095 0.0034 -0.0080 1258 VAL 83 CB 0.0120 0.0016 -0.0065 1259 VAL 83 HB 0.0101 0.0019 -0.0060 1260 VAL 83 CG1 0.0140 -0.0005 -0.0045 1261 VAL 83 HG11 0.0147 -0.0007 -0.0045 1262 VAL 83 HG12 0.0129 -0.0014 -0.0026 1263 VAL 83 HG13 0.0161 -0.0009 -0.0050 1264 VAL 83 CG2 0.0136 0.0029 -0.0093 1265 VAL 83 HG21 0.0142 0.0028 -0.0094 1266 VAL 83 HG22 0.0156 0.0026 -0.0099 1267 VAL 83 HG23 0.0121 0.0044 -0.0107 1268 VAL 83 C 0.0132 0.0016 -0.0072 1269 VAL 83 O 0.0145 0.0000 -0.0056 1270 SER 84 N 0.0144 0.0037 -0.0112 1271 SER 84 HN 0.0145 0.0048 -0.0115 1272 SER 84 CA 0.0146 0.0036 -0.0113 1273 SER 84 HA 0.0146 0.0023 -0.0111 1274 SER 84 CB 0.0134 0.0046 -0.0108 1275 SER 84 HB1 0.0134 0.0059 -0.0111 1276 SER 84 HB2 0.0124 0.0042 -0.0101 1277 SER 84 OG 0.0135 0.0043 -0.0108 1278 SER 84 HG1 0.0127 0.0049 -0.0104 1279 SER 84 C 0.0161 0.0041 -0.0123 1280 SER 84 O 0.0166 0.0052 -0.0128 1281 ILE 85 N 0.0136 0.0027 -0.0128 1282 ILE 85 HN 0.0135 0.0025 -0.0127 1283 ILE 85 CA 0.0137 0.0026 -0.0131 1284 ILE 85 HA 0.0138 0.0028 -0.0132 1285 ILE 85 CB 0.0136 0.0023 -0.0134 1286 ILE 85 HB 0.0134 0.0021 -0.0133 1287 ILE 85 CG2 0.0136 0.0023 -0.0137 1288 ILE 85 HG21 0.0136 0.0021 -0.0140 1289 ILE 85 HG22 0.0136 0.0022 -0.0136 1290 ILE 85 HG23 0.0138 0.0025 -0.0138 1291 ILE 85 CG1 0.0137 0.0024 -0.0136 1292 ILE 85 HG11 0.0136 0.0022 -0.0138 1293 ILE 85 HG12 0.0136 0.0024 -0.0133 1294 ILE 85 CD 0.0139 0.0028 -0.0137 1295 ILE 85 HD1 0.0140 0.0029 -0.0138 1296 ILE 85 HD2 0.0140 0.0028 -0.0140 1297 ILE 85 HD3 0.0140 0.0030 -0.0135 1298 ILE 85 C 0.0135 0.0024 -0.0129 1299 ILE 85 O 0.0133 0.0022 -0.0127 1300 LYS 86 N 0.0125 0.0039 -0.0157 1301 LYS 86 HN 0.0137 0.0043 -0.0158 1302 LYS 86 CA 0.0112 0.0034 -0.0142 1303 LYS 86 HA 0.0099 0.0031 -0.0145 1304 LYS 86 CB 0.0120 0.0035 -0.0122 1305 LYS 86 HB1 0.0123 0.0037 -0.0124 1306 LYS 86 HB2 0.0109 0.0031 -0.0111 1307 LYS 86 CG 0.0137 0.0040 -0.0113 1308 LYS 86 HG1 0.0134 0.0039 -0.0109 1309 LYS 86 HG2 0.0149 0.0044 -0.0124 1310 LYS 86 CD 0.0144 0.0041 -0.0095 1311 LYS 86 HD1 0.0148 0.0043 -0.0100 1312 LYS 86 HD2 0.0132 0.0037 -0.0085 1313 LYS 86 CE 0.0161 0.0046 -0.0085 1314 LYS 86 HE1 0.0157 0.0044 -0.0078 1315 LYS 86 HE2 0.0172 0.0050 -0.0095 1316 LYS 86 NZ 0.0168 0.0047 -0.0069 1317 LYS 86 HZ1 0.0158 0.0044 -0.0065 1318 LYS 86 HZ2 0.0179 0.0051 -0.0075 1319 LYS 86 HZ3 0.0173 0.0048 -0.0057 1320 LYS 86 C 0.0109 0.0033 -0.0140 1321 LYS 86 O 0.0119 0.0037 -0.0148 1322 GLY 87 N 0.0066 0.0021 -0.0146 1323 GLY 87 HN 0.0067 0.0018 -0.0143 1324 GLY 87 CA 0.0052 0.0015 -0.0145 1325 GLY 87 HA1 0.0042 0.0016 -0.0148 1326 GLY 87 HA2 0.0052 0.0019 -0.0148 1327 GLY 87 C 0.0052 0.0002 -0.0132 1328 GLY 87 O 0.0064 -0.0002 -0.0124 1329 HIS 88 N -0.0017 0.0006 -0.0119 1330 HIS 88 HN -0.0038 0.0017 -0.0126 1331 HIS 88 CA -0.0022 -0.0018 -0.0089 1332 HIS 88 HA 0.0002 -0.0029 -0.0082 1333 HIS 88 CB -0.0054 -0.0025 -0.0072 1334 HIS 88 HB1 -0.0079 -0.0015 -0.0077 1335 HIS 88 HB2 -0.0053 -0.0020 -0.0078 1336 HIS 88 CD2 -0.0080 -0.0063 -0.0020 1337 HIS 88 HD2 -0.0107 -0.0056 -0.0020 1338 HIS 88 CG -0.0054 -0.0051 -0.0041 1339 HIS 88 NE2 -0.0064 -0.0086 0.0004 1340 HIS 88 HE2 -0.0076 -0.0100 0.0023 1341 HIS 88 ND1 -0.0022 -0.0067 -0.0031 1342 HIS 88 HD1 0.0002 -0.0063 -0.0042 1343 HIS 88 CE1 -0.0029 -0.0088 -0.0004 1344 HIS 88 HE1 -0.0010 -0.0104 0.0010 1345 HIS 88 C -0.0022 -0.0022 -0.0083 1346 HIS 88 O -0.0032 -0.0006 -0.0100 1347 HIS 89 N -0.0027 -0.0013 -0.0034 1348 HIS 89 HN -0.0022 -0.0022 -0.0023 1349 HIS 89 CA -0.0018 -0.0031 -0.0011 1350 HIS 89 HA -0.0013 -0.0051 0.0013 1351 HIS 89 CB -0.0056 -0.0039 -0.0011 1352 HIS 89 HB1 -0.0048 -0.0054 0.0007 1353 HIS 89 HB2 -0.0063 -0.0019 -0.0035 1354 HIS 89 CD2 -0.0134 -0.0044 -0.0023 1355 HIS 89 HD2 -0.0145 -0.0025 -0.0046 1356 HIS 89 CG -0.0095 -0.0052 -0.0005 1357 HIS 89 NE2 -0.0159 -0.0066 -0.0004 1358 HIS 89 HE2 -0.0190 -0.0067 -0.0009 1359 HIS 89 ND1 -0.0096 -0.0079 0.0025 1360 HIS 89 HD1 -0.0072 -0.0090 0.0043 1361 HIS 89 CE1 -0.0135 -0.0086 0.0025 1362 HIS 89 HE1 -0.0146 -0.0106 0.0045 1363 HIS 89 C 0.0022 -0.0019 -0.0017 1364 HIS 89 O 0.0033 -0.0029 -0.0002 1365 HIS 90 N 0.0032 0.0047 -0.0005 1366 HIS 90 HN 0.0021 0.0056 -0.0019 1367 HIS 90 CA 0.0069 0.0064 -0.0006 1368 HIS 90 HA 0.0078 0.0080 -0.0019 1369 HIS 90 CB 0.0099 0.0048 0.0024 1370 HIS 90 HB1 0.0126 0.0060 0.0022 1371 HIS 90 HB2 0.0090 0.0027 0.0041 1372 HIS 90 CD2 0.0086 0.0025 0.0041 1373 HIS 90 HD2 0.0058 0.0011 0.0043 1374 HIS 90 CG 0.0108 0.0042 0.0033 1375 HIS 90 NE2 0.0106 0.0027 0.0048 1376 HIS 90 HE2 0.0097 0.0017 0.0054 1377 HIS 90 ND1 0.0142 0.0054 0.0036 1378 HIS 90 HD1 0.0166 0.0065 0.0035 1379 HIS 90 CE1 0.0139 0.0044 0.0045 1380 HIS 90 HE1 0.0162 0.0049 0.0049 1381 HIS 90 C 0.0071 0.0081 -0.0023 1382 HIS 90 O 0.0100 0.0092 -0.0021 1383 HIS 91 N 0.0052 0.0059 -0.0076 1384 HIS 91 HN 0.0047 0.0055 -0.0083 1385 HIS 91 CA 0.0038 0.0048 -0.0087 1386 HIS 91 HA 0.0037 0.0048 -0.0069 1387 HIS 91 CB 0.0012 0.0028 -0.0094 1388 HIS 91 HB1 0.0002 0.0019 -0.0100 1389 HIS 91 HB2 0.0013 0.0027 -0.0113 1390 HIS 91 CD2 -0.0010 0.0011 -0.0063 1391 HIS 91 HD2 -0.0013 0.0008 -0.0079 1392 HIS 91 CG 0.0000 0.0019 -0.0067 1393 HIS 91 NE2 -0.0017 0.0008 -0.0032 1394 HIS 91 HE2 -0.0024 0.0003 -0.0021 1395 HIS 91 ND1 0.0000 0.0021 -0.0040 1396 HIS 91 HD1 0.0007 0.0026 -0.0037 1397 HIS 91 CE1 -0.0010 0.0014 -0.0020 1398 HIS 91 HE1 -0.0012 0.0013 0.0005 1399 HIS 91 C 0.0049 0.0055 -0.0114 1400 HIS 91 O 0.0061 0.0063 -0.0134 1401 TYR 92 N 0.0060 0.0050 -0.0079 1402 TYR 92 HN 0.0035 0.0047 -0.0069 1403 TYR 92 CA 0.0076 0.0040 -0.0110 1404 TYR 92 HA 0.0105 0.0047 -0.0116 1405 TYR 92 CB 0.0073 0.0043 -0.0102 1406 TYR 92 HB1 0.0081 0.0034 -0.0127 1407 TYR 92 HB2 0.0045 0.0039 -0.0091 1408 TYR 92 CG 0.0099 0.0063 -0.0077 1409 TYR 92 CD1 0.0090 0.0077 -0.0041 1410 TYR 92 HD1 0.0064 0.0074 -0.0030 1411 TYR 92 CE1 0.0115 0.0095 -0.0018 1412 TYR 92 HE1 0.0108 0.0106 0.0010 1413 TYR 92 CZ 0.0149 0.0100 -0.0031 1414 TYR 92 OH 0.0175 0.0119 -0.0008 1415 TYR 92 HH 0.0198 0.0119 -0.0023 1416 TYR 92 CD2 0.0133 0.0068 -0.0090 1417 TYR 92 HD2 0.0140 0.0057 -0.0118 1418 TYR 92 CE2 0.0158 0.0086 -0.0067 1419 TYR 92 HE2 0.0184 0.0089 -0.0078 1420 TYR 92 C 0.0058 0.0020 -0.0143 1421 TYR 92 O 0.0024 0.0010 -0.0142 1422 ILE 93 N 0.0039 0.0012 -0.0129 1423 ILE 93 HN 0.0036 0.0012 -0.0130 1424 ILE 93 CA 0.0039 0.0013 -0.0127 1425 ILE 93 HA 0.0041 0.0012 -0.0128 1426 ILE 93 CB 0.0036 0.0015 -0.0126 1427 ILE 93 HB 0.0034 0.0016 -0.0125 1428 ILE 93 CG2 0.0033 0.0013 -0.0130 1429 ILE 93 HG21 0.0031 0.0014 -0.0130 1430 ILE 93 HG22 0.0035 0.0011 -0.0131 1431 ILE 93 HG23 0.0032 0.0012 -0.0132 1432 ILE 93 CG1 0.0036 0.0016 -0.0124 1433 ILE 93 HG11 0.0038 0.0015 -0.0125 1434 ILE 93 HG12 0.0038 0.0017 -0.0122 1435 ILE 93 CD 0.0033 0.0018 -0.0123 1436 ILE 93 HD1 0.0031 0.0019 -0.0121 1437 ILE 93 HD2 0.0033 0.0019 -0.0121 1438 ILE 93 HD3 0.0031 0.0017 -0.0125 1439 ILE 93 C 0.0042 0.0015 -0.0124 1440 ILE 93 O 0.0040 0.0016 -0.0122 1441 SER 94 N 0.0001 0.0007 -0.0108 1442 SER 94 HN 0.0007 0.0009 -0.0108 1443 SER 94 CA -0.0004 0.0004 -0.0107 1444 SER 94 HA -0.0010 0.0002 -0.0107 1445 SER 94 CB -0.0004 0.0009 -0.0111 1446 SER 94 HB1 0.0002 0.0011 -0.0111 1447 SER 94 HB2 -0.0006 0.0014 -0.0115 1448 SER 94 OG -0.0011 0.0007 -0.0111 1449 SER 94 HG1 -0.0009 0.0004 -0.0108 1450 SER 94 C -0.0000 -0.0002 -0.0101 1451 SER 94 O 0.0007 -0.0002 -0.0100 1452 ALA 95 N 0.0004 0.0004 -0.0020 1453 ALA 95 HN -0.0012 -0.0002 -0.0028 1454 ALA 95 CA 0.0011 -0.0005 -0.0003 1455 ALA 95 HA 0.0028 0.0000 0.0005 1456 ALA 95 CB -0.0001 -0.0025 0.0010 1457 ALA 95 HB1 -0.0017 -0.0031 0.0002 1458 ALA 95 HB2 0.0005 -0.0032 0.0023 1459 ALA 95 HB3 0.0001 -0.0028 0.0015 1460 ALA 95 C 0.0008 -0.0001 -0.0010 1461 ALA 95 O -0.0008 -0.0004 -0.0022 1462 ASP 96 N -0.0030 0.0004 0.0002 1463 ASP 96 HN -0.0017 0.0009 0.0012 1464 ASP 96 CA -0.0030 0.0008 -0.0003 1465 ASP 96 HA -0.0039 0.0011 -0.0020 1466 ASP 96 CB -0.0008 0.0025 0.0001 1467 ASP 96 HB1 -0.0007 0.0028 -0.0002 1468 ASP 96 HB2 0.0003 0.0022 0.0018 1469 ASP 96 CG 0.0000 0.0043 -0.0015 1470 ASP 96 OD1 0.0019 0.0057 -0.0011 1471 ASP 96 OD2 -0.0012 0.0044 -0.0031 1472 ASP 96 C -0.0038 -0.0010 0.0012 1473 ASP 96 O -0.0040 -0.0023 0.0027 1474 HIS 97 N -0.0052 -0.0001 0.0026 1475 HIS 97 HN -0.0054 0.0012 0.0010 1476 HIS 97 CA -0.0053 -0.0012 0.0024 1477 HIS 97 HA -0.0054 -0.0036 0.0026 1478 HIS 97 CB -0.0057 -0.0004 -0.0006 1479 HIS 97 HB1 -0.0058 -0.0013 -0.0007 1480 HIS 97 HB2 -0.0056 0.0021 -0.0008 1481 HIS 97 CD2 -0.0065 -0.0043 -0.0043 1482 HIS 97 HD2 -0.0065 -0.0062 -0.0037 1483 HIS 97 CG -0.0061 -0.0015 -0.0031 1484 HIS 97 NE2 -0.0068 -0.0041 -0.0066 1485 HIS 97 HE2 -0.0070 -0.0059 -0.0077 1486 HIS 97 ND1 -0.0063 0.0003 -0.0046 1487 HIS 97 HD1 -0.0061 0.0024 -0.0042 1488 HIS 97 CE1 -0.0066 -0.0013 -0.0067 1489 HIS 97 HE1 -0.0068 -0.0006 -0.0083 1490 HIS 97 C -0.0049 -0.0001 0.0048 1491 HIS 97 O -0.0049 -0.0015 0.0055 1492 HIS 98 N -0.0063 -0.0012 0.0050 1493 HIS 98 HN -0.0065 -0.0006 0.0052 1494 HIS 98 CA -0.0068 0.0001 0.0062 1495 HIS 98 HA -0.0064 -0.0011 0.0068 1496 HIS 98 CB -0.0073 0.0018 0.0046 1497 HIS 98 HB1 -0.0076 0.0030 0.0039 1498 HIS 98 HB2 -0.0069 0.0010 0.0031 1499 HIS 98 CD2 -0.0085 0.0054 0.0060 1500 HIS 98 HD2 -0.0089 0.0067 0.0054 1501 HIS 98 CG -0.0078 0.0032 0.0058 1502 HIS 98 NE2 -0.0086 0.0056 0.0073 1503 HIS 98 HE2 -0.0091 0.0070 0.0078 1504 HIS 98 ND1 -0.0074 0.0020 0.0069 1505 HIS 98 HD1 -0.0069 0.0003 0.0070 1506 HIS 98 CE1 -0.0080 0.0035 0.0078 1507 HIS 98 HE1 -0.0079 0.0032 0.0088 1508 HIS 98 C -0.0072 0.0013 0.0083 1509 HIS 98 O -0.0074 0.0017 0.0084 1510 GLY 99 N -0.0018 0.0019 0.0094 1511 GLY 99 HN -0.0019 0.0001 0.0112 1512 GLY 99 CA 0.0007 0.0040 0.0098 1513 GLY 99 HA1 0.0014 0.0061 0.0083 1514 GLY 99 HA2 0.0023 0.0034 0.0121 1515 GLY 99 C 0.0002 0.0040 0.0093 1516 GLY 99 O -0.0019 0.0020 0.0091 1517 HIS 100 N 0.0025 0.0041 0.0051 1518 HIS 100 HN 0.0047 0.0050 0.0052 1519 HIS 100 CA 0.0019 0.0046 0.0035 1520 HIS 100 HA 0.0013 0.0035 0.0052 1521 HIS 100 CB 0.0049 0.0065 0.0024 1522 HIS 100 HB1 0.0044 0.0069 0.0013 1523 HIS 100 HB2 0.0056 0.0077 0.0007 1524 HIS 100 CD2 0.0080 0.0051 0.0077 1525 HIS 100 HD2 0.0062 0.0038 0.0086 1526 HIS 100 CG 0.0077 0.0064 0.0050 1527 HIS 100 NE2 0.0112 0.0058 0.0090 1528 HIS 100 HE2 0.0123 0.0052 0.0109 1529 HIS 100 ND1 0.0106 0.0078 0.0046 1530 HIS 100 HD1 0.0111 0.0090 0.0028 1531 HIS 100 CE1 0.0126 0.0074 0.0071 1532 HIS 100 HE1 0.0152 0.0083 0.0075 1533 HIS 100 C -0.0008 0.0049 0.0007 1534 HIS 100 O -0.0010 0.0060 -0.0015 1535 VAL 101 N 0.0017 0.0027 0.0005 1536 VAL 101 HN 0.0018 0.0022 0.0018 1537 VAL 101 CA 0.0002 0.0026 -0.0014 1538 VAL 101 HA -0.0007 0.0024 -0.0021 1539 VAL 101 CB -0.0014 0.0013 -0.0004 1540 VAL 101 HB -0.0005 0.0014 0.0006 1541 VAL 101 CG1 -0.0030 0.0011 -0.0022 1542 VAL 101 HG11 -0.0023 0.0020 -0.0033 1543 VAL 101 HG12 -0.0040 0.0010 -0.0032 1544 VAL 101 HG13 -0.0041 0.0002 -0.0014 1545 VAL 101 CG2 -0.0025 0.0001 0.0011 1546 VAL 101 HG21 -0.0034 -0.0000 0.0001 1547 VAL 101 HG22 -0.0014 0.0001 0.0025 1548 VAL 101 HG23 -0.0036 -0.0009 0.0018 1549 VAL 101 C 0.0011 0.0039 -0.0032 1550 VAL 101 O 0.0027 0.0046 -0.0027 1551 SER 102 N -0.0000 0.0044 -0.0088 1552 SER 102 HN -0.0009 0.0039 -0.0091 1553 SER 102 CA 0.0006 0.0049 -0.0105 1554 SER 102 HA 0.0012 0.0051 -0.0100 1555 SER 102 CB 0.0019 0.0057 -0.0115 1556 SER 102 HB1 0.0029 0.0062 -0.0104 1557 SER 102 HB2 0.0026 0.0061 -0.0126 1558 SER 102 OG 0.0013 0.0054 -0.0125 1559 SER 102 HG1 0.0013 0.0054 -0.0115 1560 SER 102 C -0.0008 0.0042 -0.0119 1561 SER 102 O -0.0022 0.0033 -0.0114 1562 THR 103 N -0.0005 0.0015 -0.0142 1563 THR 103 HN -0.0003 0.0014 -0.0142 1564 THR 103 CA -0.0005 0.0013 -0.0143 1565 THR 103 HA -0.0005 0.0015 -0.0142 1566 THR 103 CB -0.0008 0.0011 -0.0145 1567 THR 103 HB -0.0010 0.0013 -0.0145 1568 THR 103 OG1 -0.0008 0.0010 -0.0145 1569 THR 103 HG1 -0.0011 0.0010 -0.0147 1570 THR 103 CG2 -0.0008 0.0008 -0.0146 1571 THR 103 HG21 -0.0010 0.0007 -0.0147 1572 THR 103 HG22 -0.0008 0.0009 -0.0145 1573 THR 103 HG23 -0.0006 0.0006 -0.0145 1574 THR 103 C -0.0002 0.0011 -0.0142 1575 THR 103 O -0.0001 0.0009 -0.0142 1576 LYS 104 N -0.0062 0.0003 -0.0116 1577 LYS 104 HN -0.0045 0.0017 -0.0121 1578 LYS 104 CA -0.0073 0.0001 -0.0086 1579 LYS 104 HA -0.0086 -0.0010 -0.0082 1580 LYS 104 CB -0.0084 -0.0007 -0.0079 1581 LYS 104 HB1 -0.0096 -0.0023 -0.0095 1582 LYS 104 HB2 -0.0094 -0.0011 -0.0056 1583 LYS 104 CG -0.0068 0.0006 -0.0082 1584 LYS 104 HG1 -0.0059 0.0020 -0.0063 1585 LYS 104 HG2 -0.0056 0.0012 -0.0103 1586 LYS 104 CD -0.0081 -0.0005 -0.0081 1587 LYS 104 HD1 -0.0088 -0.0018 -0.0102 1588 LYS 104 HD2 -0.0095 -0.0013 -0.0062 1589 LYS 104 CE -0.0066 0.0009 -0.0080 1590 LYS 104 HE1 -0.0058 0.0022 -0.0060 1591 LYS 104 HE2 -0.0052 0.0016 -0.0100 1592 LYS 104 NZ -0.0078 -0.0002 -0.0077 1593 LYS 104 HZ1 -0.0069 0.0010 -0.0066 1594 LYS 104 HZ2 -0.0094 -0.0013 -0.0066 1595 LYS 104 HZ3 -0.0079 -0.0008 -0.0097 1596 LYS 104 C -0.0057 0.0022 -0.0065 1597 LYS 104 O -0.0037 0.0038 -0.0073 1598 GLU 105 N -0.0114 -0.0093 -0.0013 1599 GLU 105 HN -0.0166 -0.0144 0.0012 1600 GLU 105 CA -0.0076 -0.0025 0.0062 1601 GLU 105 HA -0.0026 0.0019 0.0025 1602 GLU 105 CB -0.0118 -0.0046 0.0142 1603 GLU 105 HB1 -0.0169 -0.0091 0.0183 1604 GLU 105 HB2 -0.0130 -0.0074 0.0101 1605 GLU 105 CG -0.0077 0.0027 0.0221 1606 GLU 105 HG1 -0.0025 0.0073 0.0182 1607 GLU 105 HG2 -0.0068 0.0053 0.0270 1608 GLU 105 CD -0.0118 0.0004 0.0291 1609 GLU 105 OE1 -0.0103 0.0013 0.0269 1610 GLU 105 OE2 -0.0163 -0.0022 0.0369 1611 GLU 105 C -0.0058 0.0012 0.0113 1612 GLU 105 O -0.0103 -0.0030 0.0140 1613 HIS 106 N -0.0100 0.0103 0.0176 1614 HIS 106 HN 0.0043 0.0176 0.0196 1615 HIS 106 CA -0.0042 0.0143 0.0203 1616 HIS 106 HA 0.0119 0.0268 0.0304 1617 HIS 106 CB -0.0260 0.0140 0.0369 1618 HIS 106 HB1 -0.0185 0.0184 0.0390 1619 HIS 106 HB2 -0.0435 0.0016 0.0283 1620 HIS 106 CD2 -0.0571 0.0215 0.0749 1621 HIS 106 HD2 -0.0757 0.0099 0.0685 1622 HIS 106 CG -0.0337 0.0250 0.0629 1623 HIS 106 NE2 -0.0529 0.0359 0.0978 1624 HIS 106 HE2 -0.0648 0.0370 0.1091 1625 HIS 106 ND1 -0.0149 0.0414 0.0779 1626 HIS 106 HD1 0.0038 0.0474 0.0740 1627 HIS 106 CE1 -0.0273 0.0475 0.0987 1628 HIS 106 HE1 -0.0181 0.0602 0.1144 1629 HIS 106 C 0.0068 0.0056 -0.0040 1630 HIS 106 O -0.0018 -0.0088 -0.0235 1631 HIS 107 N 0.0060 0.0076 0.0002 1632 HIS 107 HN 0.0067 0.0091 0.0019 1633 HIS 107 CA 0.0075 0.0064 -0.0021 1634 HIS 107 HA 0.0084 0.0055 -0.0036 1635 HIS 107 CB 0.0104 0.0076 -0.0015 1636 HIS 107 HB1 0.0096 0.0087 0.0002 1637 HIS 107 HB2 0.0123 0.0085 -0.0011 1638 HIS 107 CD2 0.0113 0.0060 -0.0041 1639 HIS 107 HD2 0.0098 0.0065 -0.0028 1640 HIS 107 CG 0.0118 0.0064 -0.0038 1641 HIS 107 NE2 0.0130 0.0048 -0.0066 1642 HIS 107 HE2 0.0130 0.0041 -0.0075 1643 HIS 107 ND1 0.0138 0.0054 -0.0060 1644 HIS 107 HD1 0.0146 0.0054 -0.0063 1645 HIS 107 CE1 0.0145 0.0044 -0.0076 1646 HIS 107 HE1 0.0159 0.0034 -0.0096 1647 HIS 107 C 0.0053 0.0048 -0.0034 1648 HIS 107 O 0.0032 0.0052 -0.0020 1649 ASP 108 N 0.0041 0.0039 -0.0059 1650 ASP 108 HN 0.0057 0.0035 -0.0066 1651 ASP 108 CA 0.0021 0.0027 -0.0079 1652 ASP 108 HA 0.0015 0.0030 -0.0073 1653 ASP 108 CB -0.0011 0.0025 -0.0081 1654 ASP 108 HB1 -0.0007 0.0019 -0.0091 1655 ASP 108 HB2 -0.0020 0.0037 -0.0059 1656 ASP 108 CG -0.0040 0.0015 -0.0095 1657 ASP 108 OD1 -0.0035 0.0008 -0.0108 1658 ASP 108 OD2 -0.0066 0.0015 -0.0094 1659 ASP 108 C 0.0039 0.0011 -0.0108 1660 ASP 108 O 0.0064 0.0008 -0.0113 1661 HIS 109 N 0.0020 -0.0003 -0.0075 1662 HIS 109 HN 0.0010 -0.0000 -0.0076 1663 HIS 109 CA 0.0026 -0.0010 -0.0091 1664 HIS 109 HA 0.0039 -0.0013 -0.0088 1665 HIS 109 CB 0.0025 -0.0014 -0.0105 1666 HIS 109 HB1 0.0026 -0.0019 -0.0118 1667 HIS 109 HB2 0.0012 -0.0011 -0.0105 1668 HIS 109 CD2 0.0040 -0.0017 -0.0100 1669 HIS 109 HD2 0.0029 -0.0014 -0.0099 1670 HIS 109 CG 0.0040 -0.0018 -0.0102 1671 HIS 109 NE2 0.0057 -0.0022 -0.0098 1672 HIS 109 HE2 0.0061 -0.0022 -0.0096 1673 HIS 109 ND1 0.0056 -0.0023 -0.0102 1674 HIS 109 HD1 0.0060 -0.0025 -0.0104 1675 HIS 109 CE1 0.0066 -0.0025 -0.0099 1676 HIS 109 HE1 0.0080 -0.0029 -0.0098 1677 HIS 109 C 0.0018 -0.0009 -0.0097 1678 HIS 109 O 0.0025 -0.0014 -0.0106 1679 ASP 110 N -0.0012 -0.0018 -0.0101 1680 ASP 110 HN -0.0021 -0.0008 -0.0102 1681 ASP 110 CA -0.0005 -0.0016 -0.0096 1682 ASP 110 HA -0.0006 -0.0027 -0.0102 1683 ASP 110 CB -0.0014 0.0002 -0.0093 1684 ASP 110 HB1 -0.0008 0.0004 -0.0088 1685 ASP 110 HB2 -0.0014 0.0013 -0.0088 1686 ASP 110 CG -0.0032 0.0003 -0.0104 1687 ASP 110 OD1 -0.0038 -0.0010 -0.0114 1688 ASP 110 OD2 -0.0039 0.0018 -0.0102 1689 ASP 110 C 0.0012 -0.0015 -0.0084 1690 ASP 110 O 0.0021 -0.0018 -0.0080 1691 THR 111 N 0.0042 -0.0006 -0.0111 1692 THR 111 HN 0.0036 -0.0000 -0.0106 1693 THR 111 CA 0.0058 0.0000 -0.0110 1694 THR 111 HA 0.0061 -0.0005 -0.0115 1695 THR 111 CB 0.0058 0.0015 -0.0099 1696 THR 111 HB 0.0069 0.0018 -0.0099 1697 THR 111 OG1 0.0057 0.0025 -0.0092 1698 THR 111 HG1 0.0067 0.0025 -0.0094 1699 THR 111 CG2 0.0043 0.0016 -0.0095 1700 THR 111 HG21 0.0031 0.0014 -0.0095 1701 THR 111 HG22 0.0043 0.0027 -0.0087 1702 THR 111 HG23 0.0044 0.0010 -0.0100 1703 THR 111 C 0.0071 -0.0000 -0.0113 1704 THR 111 O 0.0084 0.0006 -0.0111 1705 THR 112 N 0.0094 -0.0017 -0.0059 1706 THR 112 HN 0.0091 -0.0020 -0.0058 1707 THR 112 CA 0.0090 -0.0020 -0.0058 1708 THR 112 HA 0.0096 -0.0017 -0.0059 1709 THR 112 CB 0.0079 -0.0017 -0.0060 1710 THR 112 HB 0.0073 -0.0021 -0.0058 1711 THR 112 OG1 0.0077 -0.0006 -0.0063 1712 THR 112 HG1 0.0078 -0.0004 -0.0064 1713 THR 112 CG2 0.0075 -0.0020 -0.0059 1714 THR 112 HG21 0.0081 -0.0016 -0.0060 1715 THR 112 HG22 0.0067 -0.0017 -0.0060 1716 THR 112 HG23 0.0075 -0.0029 -0.0056 1717 THR 112 C 0.0091 -0.0031 -0.0054 1718 THR 112 O 0.0088 -0.0037 -0.0053 1719 PHE 113 N 0.0073 -0.0029 0.0019 1720 PHE 113 HN 0.0076 -0.0021 0.0015 1721 PHE 113 CA 0.0076 -0.0039 0.0018 1722 PHE 113 HA 0.0072 -0.0047 0.0023 1723 PHE 113 CB 0.0088 -0.0043 0.0010 1724 PHE 113 HB1 0.0090 -0.0052 0.0010 1725 PHE 113 HB2 0.0092 -0.0036 0.0005 1726 PHE 113 CG 0.0090 -0.0046 0.0008 1727 PHE 113 CD1 0.0098 -0.0040 0.0001 1728 PHE 113 HD1 0.0102 -0.0034 -0.0003 1729 PHE 113 CE1 0.0100 -0.0042 0.0000 1730 PHE 113 HE1 0.0106 -0.0037 -0.0005 1731 PHE 113 CZ 0.0095 -0.0050 0.0006 1732 PHE 113 HZ 0.0096 -0.0051 0.0005 1733 PHE 113 CD2 0.0085 -0.0054 0.0014 1734 PHE 113 HD2 0.0079 -0.0058 0.0019 1735 PHE 113 CE2 0.0087 -0.0056 0.0013 1736 PHE 113 HE2 0.0083 -0.0062 0.0017 1737 PHE 113 C 0.0075 -0.0035 0.0019 1738 PHE 113 O 0.0073 -0.0024 0.0019 1739 GLU 114 N 0.0107 -0.0025 0.0146 1740 GLU 114 HN 0.0124 -0.0028 0.0159 1741 GLU 114 CA 0.0079 -0.0023 0.0159 1742 GLU 114 HA 0.0063 -0.0019 0.0142 1743 GLU 114 CB 0.0067 -0.0024 0.0176 1744 GLU 114 HB1 0.0045 -0.0022 0.0186 1745 GLU 114 HB2 0.0082 -0.0028 0.0194 1746 GLU 114 CG 0.0063 -0.0021 0.0157 1747 GLU 114 HG1 0.0085 -0.0023 0.0149 1748 GLU 114 HG2 0.0050 -0.0017 0.0137 1749 GLU 114 CD 0.0048 -0.0021 0.0173 1750 GLU 114 OE1 0.0039 -0.0019 0.0159 1751 GLU 114 OE2 0.0045 -0.0024 0.0201 1752 GLU 114 C 0.0082 -0.0026 0.0179 1753 GLU 114 O 0.0106 -0.0030 0.0189 1754 GLU 115 N 0.0105 0.0012 0.0266 1755 GLU 115 HN 0.0103 0.0035 0.0272 1756 GLU 115 CA 0.0106 0.0017 0.0243 1757 GLU 115 HA 0.0108 0.0003 0.0219 1758 GLU 115 CB 0.0104 0.0057 0.0234 1759 GLU 115 HB1 0.0104 0.0062 0.0221 1760 GLU 115 HB2 0.0101 0.0073 0.0259 1761 GLU 115 CG 0.0104 0.0071 0.0209 1762 GLU 115 HG1 0.0104 0.0066 0.0221 1763 GLU 115 HG2 0.0106 0.0057 0.0183 1764 GLU 115 CD 0.0102 0.0111 0.0202 1765 GLU 115 OE1 0.0101 0.0122 0.0192 1766 GLU 115 OE2 0.0100 0.0131 0.0205 1767 GLU 115 C 0.0106 0.0003 0.0257 1768 GLU 115 O 0.0105 -0.0001 0.0289 1769 ILE 116 N 0.0096 -0.0010 0.0247 1770 ILE 116 HN 0.0104 -0.0006 0.0220 1771 ILE 116 CA 0.0090 -0.0033 0.0235 1772 ILE 116 HA 0.0080 -0.0039 0.0266 1773 ILE 116 CB 0.0082 -0.0078 0.0206 1774 ILE 116 HB 0.0091 -0.0072 0.0177 1775 ILE 116 CG2 0.0062 -0.0109 0.0238 1776 ILE 116 HG21 0.0064 -0.0093 0.0254 1777 ILE 116 HG22 0.0056 -0.0141 0.0218 1778 ILE 116 HG23 0.0052 -0.0119 0.0267 1779 ILE 116 CG1 0.0079 -0.0101 0.0186 1780 ILE 116 HG11 0.0069 -0.0107 0.0215 1781 ILE 116 HG12 0.0093 -0.0077 0.0164 1782 ILE 116 CD 0.0071 -0.0145 0.0156 1783 ILE 116 HD1 0.0080 -0.0140 0.0126 1784 ILE 116 HD2 0.0069 -0.0159 0.0141 1785 ILE 116 HD3 0.0056 -0.0171 0.0176 1786 ILE 116 C 0.0109 -0.0001 0.0208 1787 ILE 116 O 0.0124 0.0019 0.0176 1788 ILE 117 N 0.0128 0.0046 0.0255 1789 ILE 117 HN 0.0109 0.0006 0.0315 1790 ILE 117 CA 0.0137 0.0122 0.0236 1791 ILE 117 HA 0.0151 0.0182 0.0195 1792 ILE 117 CB 0.0111 0.0169 0.0329 1793 ILE 117 HB 0.0094 0.0107 0.0379 1794 ILE 117 CG2 0.0119 0.0234 0.0309 1795 ILE 117 HG21 0.0101 0.0270 0.0378 1796 ILE 117 HG22 0.0126 0.0188 0.0281 1797 ILE 117 HG23 0.0137 0.0294 0.0256 1798 ILE 117 CG1 0.0098 0.0234 0.0381 1799 ILE 117 HG11 0.0116 0.0268 0.0327 1800 ILE 117 HG12 0.0089 0.0298 0.0419 1801 ILE 117 CD 0.0073 0.0178 0.0458 1802 ILE 117 HD1 0.0081 0.0116 0.0425 1803 ILE 117 HD2 0.0056 0.0146 0.0514 1804 ILE 117 HD3 0.0065 0.0231 0.0495 1805 ILE 117 C 0.0154 0.0077 0.0171 1806 ILE 117 O 0.0146 -0.0008 0.0187 1807 ILE 118 N 0.0297 0.0097 0.0037 1808 ILE 118 HN 0.0378 0.0153 0.0085 1809 ILE 118 CA 0.0427 -0.0005 -0.0430 1810 ILE 118 HA 0.0204 -0.0008 -0.0137 1811 ILE 118 CB 0.0354 0.0076 -0.0101 1812 ILE 118 HB 0.0461 0.0135 -0.0079 1813 ILE 118 CG2 0.0354 0.0024 -0.0248 1814 ILE 118 HG21 0.0387 0.0042 -0.0244 1815 ILE 118 HG22 0.0426 0.0030 -0.0331 1816 ILE 118 HG23 0.0251 -0.0036 -0.0280 1817 ILE 118 CG1 0.0273 0.0079 0.0018 1818 ILE 118 HG11 0.0315 0.0097 0.0013 1819 ILE 118 HG12 0.0290 0.0124 0.0124 1820 ILE 118 CD 0.0119 0.0005 0.0016 1821 ILE 118 HD1 0.0069 0.0013 0.0107 1822 ILE 118 HD2 0.0096 -0.0042 -0.0084 1823 ILE 118 HD3 0.0073 -0.0014 0.0025 1824 ILE 118 C 0.0398 0.0060 -0.0206 1825 ILE 118 OT1 0.0512 0.0123 -0.0182 1826 ILE 118 OT2 0.0406 0.0107 -0.0085