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 3dcg_1_E DATA FIRST_RESID 140 DATA SEQUENCE NKVGSLQYLA LAALIKP 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 140 N HA 0.000 nan 4.740 nan 0.000 0.220 140 N C 0.000 175.508 175.510 -0.004 0.000 1.280 140 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 140 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 141 K N 0.900 121.298 120.400 -0.004 0.000 2.579 141 K HA 0.337 4.658 4.320 0.001 0.000 0.283 141 K C -1.930 174.665 176.600 -0.008 0.000 1.069 141 K CA -0.229 56.052 56.287 -0.010 0.000 0.977 141 K CB 1.827 34.315 32.500 -0.020 0.000 1.334 141 K HN -0.099 nan 8.250 nan 0.000 0.462 142 V N 3.170 123.083 119.914 -0.001 0.000 2.432 142 V HA 0.388 4.508 4.120 0.001 0.000 0.271 142 V C 1.046 177.149 176.094 0.014 0.000 1.046 142 V CA -0.319 61.990 62.300 0.014 0.000 0.945 142 V CB 1.151 32.986 31.823 0.019 0.000 0.992 142 V HN 0.847 nan 8.190 nan 0.000 0.471 143 G N 3.999 112.821 108.800 0.037 0.000 2.554 143 G HA2 0.276 4.237 3.960 0.001 0.000 0.238 143 G HA3 0.276 4.237 3.960 0.001 0.000 0.238 143 G C 0.503 175.460 174.900 0.096 0.000 1.259 143 G CA 0.154 45.280 45.100 0.043 0.000 0.843 143 G HN 0.975 nan 8.290 nan 0.000 0.582 144 S N 1.280 117.030 115.700 0.083 0.000 2.568 144 S HA 0.001 4.472 4.470 0.001 0.000 0.282 144 S C 1.475 176.148 174.600 0.123 0.000 1.338 144 S CA -0.463 57.789 58.200 0.086 0.000 1.045 144 S CB 1.168 64.407 63.200 0.066 0.000 0.873 144 S HN 0.691 nan 8.310 nan 0.000 0.516 145 L N 2.277 123.544 121.223 0.074 0.000 2.127 145 L HA -0.117 4.224 4.340 0.001 0.000 0.211 145 L C 2.576 179.478 176.870 0.054 0.000 1.089 145 L CA 1.806 56.680 54.840 0.056 0.000 0.757 145 L CB -1.142 40.937 42.059 0.033 0.000 0.899 145 L HN 0.905 nan 8.230 nan 0.000 0.434 146 Q N -1.858 117.981 119.800 0.065 0.000 2.050 146 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 146 Q C 2.161 178.208 176.000 0.078 0.000 0.980 146 Q CA 2.168 58.006 55.803 0.059 0.000 0.840 146 Q CB -0.634 28.139 28.738 0.058 0.000 0.898 146 Q HN 0.647 nan 8.270 nan 0.000 0.424 147 Y N 1.531 121.831 120.300 -0.000 0.000 2.128 147 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 147 Y C 1.792 177.692 175.900 -0.000 0.000 1.154 147 Y CA 1.535 59.635 58.100 -0.000 0.000 1.149 147 Y CB -0.249 38.211 38.460 -0.000 0.000 0.976 147 Y HN 0.004 nan 8.280 nan 0.000 0.505 148 L N -0.198 120.983 121.223 -0.070 0.000 2.017 148 L HA -0.214 4.127 4.340 0.001 0.000 0.208 148 L C 2.856 179.636 176.870 -0.151 0.000 1.073 148 L CA 1.204 55.950 54.840 -0.157 0.000 0.745 148 L CB -1.139 40.917 42.059 -0.004 0.000 0.894 148 L HN 0.351 nan 8.230 nan 0.000 0.432 149 A N 0.040 122.813 122.820 -0.078 0.000 1.908 149 A HA -0.237 4.084 4.320 0.001 0.000 0.218 149 A C 2.226 179.759 177.584 -0.084 0.000 1.181 149 A CA 1.850 53.850 52.037 -0.062 0.000 0.627 149 A CB -0.717 18.266 19.000 -0.028 0.000 0.818 149 A HN 0.333 nan 8.150 nan 0.000 0.445 150 L N -0.381 120.781 121.223 -0.102 0.000 2.093 150 L HA 0.004 4.345 4.340 0.001 0.000 0.208 150 L C 2.663 179.443 176.870 -0.150 0.000 1.085 150 L CA 2.023 56.803 54.840 -0.101 0.000 0.755 150 L CB -0.737 41.281 42.059 -0.069 0.000 0.904 150 L HN 0.339 nan 8.230 nan 0.000 0.435 151 A N -0.365 122.293 122.820 -0.271 0.000 1.940 151 A HA -0.158 4.163 4.320 0.001 0.000 0.219 151 A C 2.439 179.931 177.584 -0.153 0.000 1.176 151 A CA 1.827 53.701 52.037 -0.273 0.000 0.631 151 A CB -1.143 17.586 19.000 -0.451 0.000 0.814 151 A HN 0.566 nan 8.150 nan 0.000 0.446 152 A N -0.685 122.058 122.820 -0.128 0.000 1.969 152 A HA 0.051 4.372 4.320 0.001 0.000 0.218 152 A C 2.085 179.634 177.584 -0.059 0.000 1.169 152 A CA 1.297 53.287 52.037 -0.079 0.000 0.635 152 A CB -0.444 18.518 19.000 -0.063 0.000 0.810 152 A HN 0.475 nan 8.150 nan 0.000 0.445 153 L N -1.410 119.776 121.223 -0.062 0.000 2.313 153 L HA -0.026 4.315 4.340 0.001 0.000 0.214 153 L C 1.973 178.818 176.870 -0.042 0.000 1.119 153 L CA 0.589 55.402 54.840 -0.044 0.000 0.809 153 L CB -0.102 41.933 42.059 -0.040 0.000 0.933 153 L HN 0.316 nan 8.230 nan 0.000 0.449 154 I N -0.850 119.687 120.570 -0.054 0.000 3.462 154 I HA -0.026 4.145 4.170 0.001 0.000 0.290 154 I C 1.010 177.105 176.117 -0.037 0.000 1.236 154 I CA 0.408 61.681 61.300 -0.044 0.000 1.418 154 I CB 0.104 38.073 38.000 -0.051 0.000 1.102 154 I HN -0.093 nan 8.210 nan 0.000 0.441 155 K N 3.182 123.556 120.400 -0.043 0.000 2.366 155 K HA 0.073 4.394 4.320 0.001 0.000 0.279 155 K C -1.894 174.692 176.600 -0.023 0.000 1.098 155 K CA -0.760 55.508 56.287 -0.033 0.000 1.087 155 K CB -0.130 32.349 32.500 -0.035 0.000 0.901 155 K HN 0.128 nan 8.250 nan 0.000 0.463 156 P HA 0.000 nan 4.420 nan 0.000 0.000 156 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 156 P CB 0.000 31.694 31.700 -0.010 0.000 0.000