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 2hlb_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRVTWYDFLM ED 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.026 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 R N 0.960 121.471 120.500 0.019 0.000 2.465 2 R HA 0.115 4.455 4.340 -0.000 0.000 0.273 2 R C -0.181 176.132 176.300 0.023 0.000 0.952 2 R CA 0.679 56.789 56.100 0.018 0.000 1.103 2 R CB 0.096 30.404 30.300 0.013 0.000 0.861 2 R HN 0.282 nan 8.270 nan 0.000 0.425 3 V N -0.147 119.782 119.914 0.025 0.000 3.218 3 V HA 0.055 4.175 4.120 -0.000 0.000 0.266 3 V C -0.542 175.576 176.094 0.039 0.000 1.831 3 V CA -0.814 61.508 62.300 0.036 0.000 0.997 3 V CB 2.320 34.175 31.823 0.054 0.000 1.324 3 V HN 0.984 nan 8.190 nan 0.000 0.469 4 T N -0.593 113.988 114.554 0.045 0.000 2.875 4 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 4 T C 1.249 176.019 174.700 0.116 0.000 0.995 4 T CA 0.080 62.200 62.100 0.035 0.000 1.060 4 T CB 1.222 70.055 68.868 -0.058 0.000 0.967 4 T HN 1.136 nan 8.240 nan 0.000 0.476 5 W N 2.769 124.112 121.300 0.071 0.000 2.304 5 W HA -0.338 4.322 4.660 -0.000 0.000 0.315 5 W C 1.399 178.040 176.519 0.203 0.000 1.233 5 W CA 1.381 58.783 57.345 0.095 0.000 1.261 5 W CB -1.123 28.361 29.460 0.039 0.000 1.150 5 W HN 0.790 nan 8.180 nan 0.000 0.494 6 Y N 2.626 122.716 120.300 -0.350 0.000 2.128 6 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 6 Y C 2.355 178.264 175.900 0.016 0.000 1.154 6 Y CA 2.514 60.427 58.100 -0.312 0.000 1.149 6 Y CB -1.005 37.130 38.460 -0.542 0.000 0.976 6 Y HN -0.152 nan 8.280 nan 0.000 0.505 7 D N -0.252 120.150 120.400 0.005 0.000 2.077 7 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 7 D C 1.958 178.248 176.300 -0.015 0.000 0.986 7 D CA 1.374 55.344 54.000 -0.048 0.000 0.829 7 D CB -0.966 39.870 40.800 0.060 0.000 0.983 7 D HN 0.315 nan 8.370 nan 0.000 0.453 8 F N 1.910 121.836 119.950 -0.040 0.000 2.390 8 F HA -0.406 4.121 4.527 0.000 0.000 0.294 8 F C 2.306 178.078 175.800 -0.047 0.000 1.213 8 F CA 1.860 59.854 58.000 -0.010 0.000 1.338 8 F CB -1.017 38.019 39.000 0.060 0.000 0.876 8 F HN -0.018 nan 8.300 nan 0.000 0.570 9 L N -1.120 120.113 121.223 0.016 0.000 2.064 9 L HA -0.453 3.887 4.340 -0.000 0.000 0.234 9 L C 2.040 178.748 176.870 -0.271 0.000 1.103 9 L CA 2.340 57.099 54.840 -0.135 0.000 0.824 9 L CB -0.857 41.297 42.059 0.158 0.000 0.919 9 L HN 0.706 nan 8.230 nan 0.000 0.447 10 M N -2.749 116.671 119.600 -0.300 0.000 7.319 10 M HA -0.444 4.036 4.480 -0.000 0.000 0.321 10 M C 1.319 177.474 176.300 -0.241 0.000 0.480 10 M CA 2.228 57.347 55.300 -0.301 0.000 1.311 10 M CB -1.381 30.995 32.600 -0.373 0.000 0.421 10 M HN 0.295 nan 8.290 nan 0.000 0.811 11 E N 1.295 121.353 120.200 -0.237 0.000 2.884 11 E HA -0.348 4.002 4.350 -0.000 0.000 0.224 11 E C 0.438 176.920 176.600 -0.196 0.000 0.921 11 E CA 2.594 58.853 56.400 -0.234 0.000 1.498 11 E CB -1.016 28.472 29.700 -0.354 0.000 1.476 11 E HN 0.905 nan 8.360 nan 0.000 0.464 12 D N 0.000 120.258 120.400 -0.236 0.000 6.856 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 12 D CA 0.000 53.896 54.000 -0.174 0.000 0.868 12 D CB 0.000 40.718 40.800 -0.137 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683