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 1hhj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILKEPVHGV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 L N 2.564 123.790 121.223 0.005 0.000 2.467 2 L HA 0.305 4.645 4.340 0.001 0.000 0.270 2 L C 0.576 177.451 176.870 0.008 0.000 1.205 2 L CA -0.054 54.790 54.840 0.006 0.000 0.828 2 L CB 0.536 42.598 42.059 0.005 0.000 1.101 2 L HN 0.624 nan 8.230 nan 0.000 0.479 3 K N 2.471 122.878 120.400 0.012 0.000 2.237 3 K HA 0.231 4.551 4.320 0.001 0.000 0.270 3 K C -0.591 176.019 176.600 0.017 0.000 1.015 3 K CA -0.287 56.010 56.287 0.017 0.000 0.949 3 K CB 0.856 33.370 32.500 0.023 0.000 0.976 3 K HN 0.643 nan 8.250 nan 0.000 0.472 4 E N 4.447 124.658 120.200 0.019 0.000 2.343 4 E HA 0.391 4.741 4.350 0.001 0.000 0.278 4 E C -2.546 174.068 176.600 0.024 0.000 0.910 4 E CA -1.789 54.618 56.400 0.011 0.000 0.757 4 E CB 1.709 31.411 29.700 0.003 0.000 1.218 4 E HN 0.502 nan 8.360 nan 0.000 0.435 5 P HA 0.276 nan 4.420 nan 0.000 0.278 5 P C -0.870 176.437 177.300 0.011 0.000 1.266 5 P CA -0.566 62.516 63.100 -0.030 0.000 0.807 5 P CB 1.032 32.666 31.700 -0.110 0.000 1.094 6 V N 1.102 120.993 119.914 -0.039 0.000 2.513 6 V HA 0.295 4.416 4.120 0.001 0.000 0.299 6 V C 0.235 176.307 176.094 -0.037 0.000 1.035 6 V CA -0.600 61.719 62.300 0.031 0.000 0.889 6 V CB 1.106 32.938 31.823 0.015 0.000 0.988 6 V HN 0.574 nan 8.190 nan 0.000 0.440 7 H N 2.028 121.098 119.070 -0.000 0.000 2.499 7 H HA 0.487 5.043 4.556 -0.000 0.000 0.340 7 H C 0.351 175.679 175.328 -0.000 0.000 1.148 7 H CA -0.269 55.779 56.048 -0.000 0.000 1.215 7 H CB 2.289 32.051 29.762 -0.000 0.000 1.529 7 H HN 0.824 nan 8.280 nan 0.000 0.510 8 G N 1.248 110.109 108.800 0.102 0.000 2.467 8 G HA2 0.329 4.289 3.960 0.001 0.000 0.257 8 G HA3 0.329 4.289 3.960 0.001 0.000 0.257 8 G C 0.645 175.579 174.900 0.058 0.000 1.227 8 G CA -0.442 44.693 45.100 0.058 0.000 0.835 8 G HN 0.495 nan 8.290 nan 0.000 0.556 9 V N 0.000 119.936 119.914 0.037 0.000 2.409 9 V HA 0.000 4.121 4.120 0.001 0.000 0.244 9 V CA 0.000 62.316 62.300 0.026 0.000 1.235 9 V CB 0.000 31.833 31.823 0.017 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556