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 2igf_1_P DATA FIRST_RESID 69 DATA SEQUENCE EVVPHKK 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 69 E HA 0.000 nan 4.350 nan 0.000 0.291 69 E C 0.000 176.600 176.600 -0.001 0.000 1.382 69 E CA 0.000 56.400 56.400 0.000 0.000 0.976 69 E CB 0.000 29.701 29.700 0.002 0.000 0.812 70 V N 1.718 121.630 119.914 -0.003 0.000 2.485 70 V HA 0.146 4.266 4.120 0.000 0.000 0.287 70 V C -0.049 176.043 176.094 -0.004 0.000 1.022 70 V CA -0.121 62.175 62.300 -0.007 0.000 1.067 70 V CB 0.675 32.491 31.823 -0.012 0.000 0.967 70 V HN 0.463 nan 8.190 nan 0.000 0.479 71 V N 7.709 127.622 119.914 -0.001 0.000 2.417 71 V HA 0.359 4.479 4.120 0.000 0.000 0.291 71 V C -2.142 173.958 176.094 0.011 0.000 1.024 71 V CA -1.964 60.342 62.300 0.010 0.000 0.861 71 V CB 1.861 33.694 31.823 0.018 0.000 0.985 71 V HN 0.773 nan 8.190 nan 0.000 0.436 72 P HA 0.096 nan 4.420 nan 0.000 0.262 72 P C 0.178 177.547 177.300 0.114 0.000 1.182 72 P CA 0.409 63.517 63.100 0.013 0.000 0.761 72 P CB -0.019 31.753 31.700 0.119 0.000 0.795 73 H N -0.975 118.095 119.070 -0.000 0.000 2.820 73 H HA -0.171 4.385 4.556 -0.000 0.000 0.295 73 H C -0.146 175.182 175.328 -0.000 0.000 1.187 73 H CA 0.814 56.862 56.048 -0.000 0.000 1.144 73 H CB -1.214 28.548 29.762 -0.000 0.000 1.354 73 H HN 0.364 nan 8.280 nan 0.000 0.395 74 K N 1.106 121.541 120.400 0.059 0.000 2.482 74 K HA 0.361 4.681 4.320 0.000 0.000 0.251 74 K C 0.284 176.893 176.600 0.015 0.000 0.936 74 K CA -0.738 55.573 56.287 0.040 0.000 0.791 74 K CB 1.859 34.380 32.500 0.036 0.000 1.213 74 K HN -0.046 nan 8.250 nan 0.000 0.428 75 K N 0.000 120.407 120.400 0.011 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.288 56.287 0.002 0.000 0.838 75 K CB 0.000 32.502 32.500 0.004 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543