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 3gsw_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPMVAAV 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.240 122.463 121.223 -0.000 0.000 2.483 2 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 2 L C 1.350 178.220 176.870 -0.000 0.000 1.220 2 L CA -0.293 54.547 54.840 -0.000 0.000 0.833 2 L CB 0.523 42.582 42.059 -0.000 0.000 1.102 2 L HN 0.241 8.471 8.230 -0.000 0.000 0.490 3 V N 4.659 124.573 119.914 -0.000 0.000 2.694 3 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 3 V C -1.014 175.080 176.094 -0.000 0.000 1.054 3 V CA -0.697 61.603 62.300 -0.000 0.000 1.161 3 V CB 1.090 32.913 31.823 -0.000 0.000 0.916 3 V HN 0.713 8.903 8.190 -0.000 0.000 0.490 4 P HA -0.073 4.347 4.420 -0.000 0.000 0.216 4 P C -0.182 177.118 177.300 -0.000 0.000 1.150 4 P CA 1.154 64.254 63.100 -0.000 0.000 0.843 4 P CB 0.105 31.805 31.700 -0.000 0.000 0.787 5 M N -1.054 118.546 119.600 -0.000 0.000 2.371 5 M HA 0.340 4.820 4.480 -0.000 0.000 0.287 5 M C -1.704 174.596 176.300 -0.000 0.000 1.149 5 M CA -1.425 53.875 55.300 -0.000 0.000 0.929 5 M CB 1.831 34.431 32.600 -0.000 0.000 1.683 5 M HN -0.278 8.012 8.290 -0.000 0.000 0.470 6 V N 2.122 122.036 119.914 -0.000 0.000 2.539 6 V HA 1.010 5.130 4.120 -0.000 0.000 0.292 6 V C 0.218 176.312 176.094 -0.000 0.000 1.045 6 V CA -0.759 61.541 62.300 -0.000 0.000 0.945 6 V CB 0.783 32.606 31.823 -0.000 0.000 0.993 6 V HN 1.079 9.269 8.190 -0.000 0.000 0.464 7 A N 3.233 126.053 122.820 -0.000 0.000 2.331 7 A HA 0.813 5.133 4.320 -0.000 0.000 0.283 7 A C 0.548 178.132 177.584 -0.000 0.000 1.142 7 A CA 0.010 52.047 52.037 -0.000 0.000 0.812 7 A CB 0.454 19.454 19.000 -0.000 0.000 1.074 7 A HN 1.919 10.069 8.150 -0.000 0.000 0.497 8 A N 2.151 124.971 122.820 -0.000 0.000 2.354 8 A HA 0.534 4.854 4.320 -0.000 0.000 0.269 8 A C 0.762 178.346 177.584 -0.000 0.000 1.109 8 A CA 0.085 52.122 52.037 -0.000 0.000 0.800 8 A CB -0.161 18.839 19.000 -0.000 0.000 1.045 8 A HN 2.098 10.248 8.150 -0.000 0.000 0.489 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556