REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ogm_1_Q DATA FIRST_RESID 200 DATA SEQUENCE ELPIARRASL HRFLEKRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 200 E HA 0.000 nan 4.350 nan 0.000 0.291 200 E C 0.000 176.602 176.600 0.003 0.000 1.382 200 E CA 0.000 56.402 56.400 0.003 0.000 0.976 200 E CB 0.000 29.702 29.700 0.004 0.000 0.812 201 L N 4.412 125.637 121.223 0.004 0.000 2.301 201 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 201 L C -2.083 174.790 176.870 0.006 0.000 1.022 201 L CA -1.713 53.129 54.840 0.004 0.000 0.854 201 L CB 0.642 42.702 42.059 0.002 0.000 1.226 201 L HN 0.231 nan 8.230 nan 0.000 0.429 202 P HA 0.245 nan 4.420 nan 0.000 0.275 202 P C -0.407 176.900 177.300 0.012 0.000 1.227 202 P CA -0.522 62.585 63.100 0.011 0.000 0.781 202 P CB 0.576 32.284 31.700 0.013 0.000 0.906 203 I N 1.407 121.986 120.570 0.015 0.000 2.752 203 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 203 I C 1.017 177.146 176.117 0.021 0.000 1.180 203 I CA 0.324 61.634 61.300 0.017 0.000 1.404 203 I CB -0.845 37.167 38.000 0.020 0.000 1.389 203 I HN 0.340 nan 8.210 nan 0.000 0.549 204 A N 6.598 129.427 122.820 0.014 0.000 2.450 204 A HA 0.468 4.788 4.320 -0.000 0.000 0.255 204 A C 0.450 178.048 177.584 0.024 0.000 1.096 204 A CA -0.443 51.600 52.037 0.010 0.000 0.778 204 A CB 0.135 19.133 19.000 -0.003 0.000 1.031 204 A HN 0.702 nan 8.150 nan 0.000 0.494 205 R N 0.944 121.467 120.500 0.038 0.000 2.297 205 R HA 0.363 4.703 4.340 -0.000 0.000 0.308 205 R C 0.326 176.658 176.300 0.053 0.000 1.029 205 R CA -0.554 55.589 56.100 0.072 0.000 0.929 205 R CB 0.515 30.910 30.300 0.158 0.000 1.046 205 R HN 0.765 nan 8.270 nan 0.000 0.461 206 R N 3.622 124.154 120.500 0.053 0.000 2.502 206 R HA -0.001 4.339 4.340 -0.000 0.000 0.292 206 R C 0.609 176.950 176.300 0.068 0.000 0.998 206 R CA 1.052 57.177 56.100 0.042 0.000 1.056 206 R CB 0.432 30.751 30.300 0.032 0.000 0.939 206 R HN 0.855 nan 8.270 nan 0.000 0.411 207 A N 3.401 126.247 122.820 0.043 0.000 1.948 207 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 207 A C 2.091 179.737 177.584 0.103 0.000 1.177 207 A CA 2.157 54.228 52.037 0.056 0.000 0.636 207 A CB -0.975 18.036 19.000 0.017 0.000 0.815 207 A HN 0.959 nan 8.150 nan 0.000 0.449 208 S N -0.438 115.306 115.700 0.073 0.000 2.370 208 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 208 S C 1.735 176.402 174.600 0.111 0.000 1.033 208 S CA 1.646 59.889 58.200 0.073 0.000 1.011 208 S CB -0.581 62.638 63.200 0.032 0.000 0.852 208 S HN 0.277 nan 8.310 nan 0.000 0.457 209 L N 1.639 122.929 121.223 0.112 0.000 2.023 209 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 209 L C 2.777 179.780 176.870 0.222 0.000 1.073 209 L CA 1.919 56.854 54.840 0.158 0.000 0.745 209 L CB -1.124 41.002 42.059 0.112 0.000 0.900 209 L HN 0.462 nan 8.230 nan 0.000 0.435 210 H N 0.144 119.272 119.070 0.096 0.000 2.394 210 H HA -0.239 4.317 4.556 -0.000 0.000 0.297 210 H C 2.453 177.824 175.328 0.072 0.000 1.113 210 H CA 2.158 58.249 56.048 0.073 0.000 1.277 210 H CB 0.227 30.015 29.762 0.044 0.000 1.370 210 H HN 0.208 nan 8.280 nan 0.000 0.506 211 R N -0.774 119.852 120.500 0.210 0.000 2.066 211 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 211 R C 2.522 178.875 176.300 0.088 0.000 1.131 211 R CA 1.558 57.742 56.100 0.140 0.000 0.955 211 R CB -0.434 29.952 30.300 0.144 0.000 0.851 211 R HN 0.304 nan 8.270 nan 0.000 0.432 212 F N 1.157 121.104 119.950 -0.006 0.000 2.134 212 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 212 F C 1.641 177.415 175.800 -0.043 0.000 1.097 212 F CA 1.344 59.334 58.000 -0.018 0.000 1.264 212 F CB -0.164 38.832 39.000 -0.007 0.000 1.001 212 F HN -0.033 nan 8.300 nan 0.000 0.479 213 L N 0.054 121.194 121.223 -0.139 0.000 2.191 213 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 213 L C 2.189 178.874 176.870 -0.309 0.000 1.103 213 L CA 1.402 56.078 54.840 -0.274 0.000 0.769 213 L CB -0.686 41.314 42.059 -0.098 0.000 0.908 213 L HN 0.272 nan 8.230 nan 0.000 0.438 214 E N 0.055 120.097 120.200 -0.262 0.000 2.190 214 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 214 E C 1.819 178.306 176.600 -0.187 0.000 0.978 214 E CA 0.333 56.610 56.400 -0.204 0.000 0.839 214 E CB 0.158 29.759 29.700 -0.164 0.000 0.787 214 E HN 0.396 nan 8.360 nan 0.000 0.473 215 K N 0.858 121.136 120.400 -0.203 0.000 2.515 215 K HA -0.080 4.239 4.320 -0.000 0.000 0.196 215 K C 1.988 178.432 176.600 -0.262 0.000 1.038 215 K CA 0.343 56.522 56.287 -0.180 0.000 0.967 215 K CB 0.084 32.511 32.500 -0.121 0.000 0.780 215 K HN -0.011 nan 8.250 nan 0.000 0.483 216 R N 1.513 121.783 120.500 -0.383 0.000 2.048 216 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 216 R C 0.514 176.691 176.300 -0.206 0.000 1.163 216 R CA 0.867 56.739 56.100 -0.381 0.000 0.956 216 R CB 0.263 30.265 30.300 -0.496 0.000 0.849 216 R HN -0.010 nan 8.270 nan 0.000 0.435 217 K N 0.000 120.296 120.400 -0.174 0.000 0.000 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 217 K CA 0.000 56.220 56.287 -0.112 0.000 0.000 217 K CB 0.000 32.441 32.500 -0.098 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000