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_X 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 4.441 125.666 121.223 0.003 0.000 2.301 201 L HA 0.453 4.793 4.340 0.000 0.000 0.278 201 L C -2.111 174.762 176.870 0.005 0.000 1.022 201 L CA -1.710 53.132 54.840 0.003 0.000 0.854 201 L CB 0.713 42.773 42.059 0.002 0.000 1.226 201 L HN 0.234 nan 8.230 nan 0.000 0.429 202 P HA 0.260 nan 4.420 nan 0.000 0.275 202 P C -0.421 176.885 177.300 0.011 0.000 1.227 202 P CA -0.533 62.574 63.100 0.010 0.000 0.781 202 P CB 0.610 32.318 31.700 0.012 0.000 0.906 203 I N 1.462 122.041 120.570 0.015 0.000 2.769 203 I HA 0.097 4.267 4.170 0.000 0.000 0.285 203 I C 1.020 177.149 176.117 0.020 0.000 1.173 203 I CA 0.315 61.625 61.300 0.016 0.000 1.389 203 I CB -0.880 37.132 38.000 0.019 0.000 1.404 203 I HN 0.342 nan 8.210 nan 0.000 0.544 204 A N 6.594 129.422 122.820 0.013 0.000 2.450 204 A HA 0.422 4.742 4.320 0.000 0.000 0.255 204 A C 0.485 178.082 177.584 0.021 0.000 1.096 204 A CA -0.389 51.653 52.037 0.008 0.000 0.778 204 A CB 0.103 19.100 19.000 -0.005 0.000 1.031 204 A HN 0.702 nan 8.150 nan 0.000 0.494 205 R N 0.888 121.409 120.500 0.035 0.000 2.349 205 R HA 0.368 4.708 4.340 0.000 0.000 0.299 205 R C 0.337 176.667 176.300 0.050 0.000 1.027 205 R CA -0.555 55.586 56.100 0.069 0.000 0.958 205 R CB 0.536 30.930 30.300 0.156 0.000 1.047 205 R HN 0.770 nan 8.270 nan 0.000 0.468 206 R N 3.577 124.109 120.500 0.052 0.000 2.502 206 R HA 0.020 4.360 4.340 0.000 0.000 0.292 206 R C 0.606 176.945 176.300 0.066 0.000 0.998 206 R CA 1.036 57.161 56.100 0.040 0.000 1.056 206 R CB 0.480 30.799 30.300 0.031 0.000 0.939 206 R HN 0.851 nan 8.270 nan 0.000 0.411 207 A N 3.394 126.238 122.820 0.040 0.000 1.958 207 A HA -0.266 4.055 4.320 0.000 0.000 0.221 207 A C 2.085 179.730 177.584 0.102 0.000 1.178 207 A CA 2.176 54.245 52.037 0.054 0.000 0.642 207 A CB -0.980 18.030 19.000 0.016 0.000 0.816 207 A HN 0.961 nan 8.150 nan 0.000 0.453 208 S N -0.456 115.288 115.700 0.073 0.000 2.370 208 S HA -0.142 4.328 4.470 0.000 0.000 0.226 208 S C 1.733 176.399 174.600 0.110 0.000 1.033 208 S CA 1.638 59.881 58.200 0.072 0.000 1.011 208 S CB -0.574 62.645 63.200 0.032 0.000 0.852 208 S HN 0.278 nan 8.310 nan 0.000 0.457 209 L N 1.629 122.918 121.223 0.111 0.000 2.023 209 L HA 0.006 4.346 4.340 0.000 0.000 0.205 209 L C 2.759 179.760 176.870 0.219 0.000 1.073 209 L CA 1.903 56.835 54.840 0.154 0.000 0.745 209 L CB -1.141 40.984 42.059 0.109 0.000 0.900 209 L HN 0.455 nan 8.230 nan 0.000 0.435 210 H N 0.187 119.314 119.070 0.095 0.000 2.362 210 H HA -0.253 4.303 4.556 0.000 0.000 0.294 210 H C 2.465 177.837 175.328 0.073 0.000 1.113 210 H CA 2.238 58.330 56.048 0.073 0.000 1.253 210 H CB 0.219 30.007 29.762 0.044 0.000 1.363 210 H HN 0.203 nan 8.280 nan 0.000 0.494 211 R N -0.774 119.849 120.500 0.205 0.000 2.073 211 R HA -0.152 4.188 4.340 0.000 0.000 0.234 211 R C 2.544 178.893 176.300 0.083 0.000 1.134 211 R CA 1.651 57.832 56.100 0.135 0.000 0.952 211 R CB -0.458 29.928 30.300 0.142 0.000 0.850 211 R HN 0.313 nan 8.270 nan 0.000 0.433 212 F N 1.080 121.024 119.950 -0.009 0.000 2.171 212 F HA -0.131 4.396 4.527 0.000 0.000 0.300 212 F C 1.633 177.406 175.800 -0.045 0.000 1.090 212 F CA 1.304 59.292 58.000 -0.020 0.000 1.293 212 F CB -0.122 38.874 39.000 -0.007 0.000 1.013 212 F HN -0.026 nan 8.300 nan 0.000 0.486 213 L N 0.055 121.207 121.223 -0.118 0.000 2.201 213 L HA -0.158 4.182 4.340 0.000 0.000 0.212 213 L C 2.182 178.874 176.870 -0.298 0.000 1.105 213 L CA 1.377 56.068 54.840 -0.249 0.000 0.775 213 L CB -0.658 41.348 42.059 -0.089 0.000 0.913 213 L HN 0.260 nan 8.230 nan 0.000 0.440 214 E N 0.047 120.093 120.200 -0.258 0.000 2.190 214 E HA -0.107 4.243 4.350 0.000 0.000 0.191 214 E C 1.785 178.272 176.600 -0.187 0.000 0.978 214 E CA 0.352 56.630 56.400 -0.203 0.000 0.839 214 E CB 0.157 29.758 29.700 -0.165 0.000 0.787 214 E HN 0.395 nan 8.360 nan 0.000 0.473 215 K N 0.833 121.108 120.400 -0.208 0.000 2.515 215 K HA -0.074 4.246 4.320 0.000 0.000 0.196 215 K C 1.964 178.401 176.600 -0.272 0.000 1.038 215 K CA 0.327 56.501 56.287 -0.188 0.000 0.967 215 K CB 0.097 32.519 32.500 -0.130 0.000 0.780 215 K HN -0.012 nan 8.250 nan 0.000 0.483 216 R N 1.470 121.739 120.500 -0.385 0.000 2.048 216 R HA -0.008 4.332 4.340 0.000 0.000 0.224 216 R C 0.489 176.664 176.300 -0.207 0.000 1.163 216 R CA 0.776 56.648 56.100 -0.381 0.000 0.956 216 R CB 0.285 30.299 30.300 -0.477 0.000 0.849 216 R HN -0.020 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 32.442 32.500 -0.097 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000