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 3pcs_1_G DATA FIRST_RESID 123 DATA SEQUENCE VLDVLKFYDS 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 123 V HA 0.000 nan 4.120 nan 0.000 0.244 123 V C 0.000 176.091 176.094 -0.006 0.000 1.182 123 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 123 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 124 L N 0.822 122.046 121.223 0.003 0.000 2.217 124 L HA 0.021 4.361 4.340 0.000 0.000 0.211 124 L C 1.934 178.797 176.870 -0.013 0.000 1.107 124 L CA 1.846 56.689 54.840 0.005 0.000 0.783 124 L CB -0.563 41.516 42.059 0.033 0.000 0.919 124 L HN 0.271 nan 8.230 nan 0.000 0.442 125 D N -0.398 119.997 120.400 -0.008 0.000 2.315 125 D HA -0.165 4.475 4.640 0.000 0.000 0.211 125 D C 2.149 178.428 176.300 -0.035 0.000 0.977 125 D CA 1.447 55.439 54.000 -0.014 0.000 0.894 125 D CB -0.228 40.568 40.800 -0.007 0.000 0.910 125 D HN 0.362 nan 8.370 nan 0.000 0.490 126 V N -1.836 118.050 119.914 -0.046 0.000 3.573 126 V HA 0.115 4.235 4.120 0.000 0.000 0.270 126 V C 0.562 176.593 176.094 -0.105 0.000 1.221 126 V CA 0.073 62.337 62.300 -0.060 0.000 1.163 126 V CB -0.681 31.113 31.823 -0.047 0.000 0.847 126 V HN 0.001 nan 8.190 nan 0.000 0.468 127 L N 1.609 122.740 121.223 -0.153 0.000 2.282 127 L HA 0.547 4.887 4.340 0.000 0.000 0.288 127 L C -0.083 176.597 176.870 -0.316 0.000 1.033 127 L CA -0.268 54.385 54.840 -0.311 0.000 0.807 127 L CB 1.484 43.249 42.059 -0.490 0.000 1.209 127 L HN 0.127 nan 8.230 nan 0.000 0.423 128 K N 4.162 124.379 120.400 -0.305 0.000 2.530 128 K HA 0.391 4.711 4.320 0.000 0.000 0.230 128 K C -1.018 175.505 176.600 -0.128 0.000 1.002 128 K CA -0.481 55.709 56.287 -0.161 0.000 1.014 128 K CB 1.063 33.522 32.500 -0.068 0.000 1.286 128 K HN 0.188 nan 8.250 nan 0.000 0.480 129 F N 1.751 121.723 119.950 0.036 0.000 2.518 129 F HA 0.017 4.544 4.527 0.000 0.000 0.359 129 F C 0.986 176.834 175.800 0.080 0.000 1.118 129 F CA -0.335 57.702 58.000 0.062 0.000 1.287 129 F CB 0.154 39.183 39.000 0.048 0.000 1.132 129 F HN 0.391 nan 8.300 nan 0.000 0.587 130 Y N 3.062 123.497 120.300 0.225 0.000 2.683 130 Y HA 0.067 4.617 4.550 0.000 0.000 0.340 130 Y C -0.027 175.936 175.900 0.104 0.000 1.245 130 Y CA 0.128 58.302 58.100 0.124 0.000 1.485 130 Y CB 0.297 38.817 38.460 0.100 0.000 1.328 130 Y HN 0.553 nan 8.280 nan 0.000 0.603 131 D N 4.585 124.520 120.400 -0.775 0.000 2.470 131 D HA 0.138 4.778 4.640 0.000 0.000 0.233 131 D C -0.596 175.302 176.300 -0.670 0.000 1.372 131 D CA -0.212 53.448 54.000 -0.567 0.000 0.994 131 D CB 1.494 42.162 40.800 -0.220 0.000 1.377 131 D HN 0.775 nan 8.370 nan 0.000 0.586 132 S N 0.000 115.346 115.700 -0.589 0.000 2.498 132 S HA 0.000 4.470 4.470 0.000 0.000 0.327 132 S CA 0.000 58.029 58.200 -0.285 0.000 1.107 132 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517