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 3i6k_1_G DATA FIRST_RESID 0 DATA SEQUENCE TLACFVLAAV 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.690 174.700 -0.016 0.000 1.109 0 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 0 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 1 L N 1.462 122.666 121.223 -0.031 0.000 2.475 1 L HA 0.653 4.993 4.340 -0.000 0.000 0.253 1 L C 1.448 178.272 176.870 -0.078 0.000 1.198 1 L CA -0.882 53.924 54.840 -0.056 0.000 0.814 1 L CB 0.222 42.239 42.059 -0.070 0.000 1.134 1 L HN 1.080 nan 8.230 nan 0.000 0.478 2 A N 0.085 122.817 122.820 -0.146 0.000 2.511 2 A HA 0.020 4.340 4.320 -0.000 0.000 0.242 2 A C 0.865 178.274 177.584 -0.291 0.000 1.069 2 A CA -0.113 51.767 52.037 -0.262 0.000 0.763 2 A CB 0.252 18.906 19.000 -0.576 0.000 1.001 2 A HN 1.008 nan 8.150 nan 0.000 0.498 3 C N 3.435 122.645 119.300 -0.149 0.000 2.504 3 C HA 0.301 4.760 4.460 -0.000 0.000 0.279 3 C C 1.088 176.049 174.990 -0.048 0.000 1.358 3 C CA 0.275 59.263 59.018 -0.050 0.000 1.747 3 C CB -1.854 25.923 27.740 0.063 0.000 2.037 3 C HN 0.762 nan 8.230 nan 0.000 0.503 4 F N 1.436 121.386 119.950 -0.000 0.000 2.406 4 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 4 F C 0.242 176.042 175.800 -0.000 0.000 1.153 4 F CA -1.151 56.849 58.000 -0.000 0.000 1.218 4 F CB -0.282 38.718 39.000 -0.000 0.000 1.215 4 F HN -0.009 nan 8.300 nan 0.000 0.570 5 V N 4.899 124.902 119.914 0.148 0.000 2.529 5 V HA 0.198 4.318 4.120 -0.000 0.000 0.292 5 V C -0.112 176.059 176.094 0.130 0.000 1.028 5 V CA -0.517 61.821 62.300 0.063 0.000 1.074 5 V CB -0.027 31.839 31.823 0.071 0.000 0.958 5 V HN 0.737 nan 8.190 nan 0.000 0.481 6 L N 7.008 128.231 121.223 0.001 0.000 2.380 6 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 6 L C 0.978 177.898 176.870 0.083 0.000 1.138 6 L CA 0.181 55.052 54.840 0.052 0.000 0.832 6 L CB 0.738 42.771 42.059 -0.043 0.000 1.124 6 L HN 0.855 nan 8.230 nan 0.000 0.454 7 A N 2.809 125.697 122.820 0.114 0.000 2.440 7 A HA 0.565 4.884 4.320 -0.000 0.000 0.251 7 A C 0.347 177.958 177.584 0.045 0.000 1.089 7 A CA -0.196 51.885 52.037 0.074 0.000 0.779 7 A CB 0.356 19.399 19.000 0.072 0.000 1.022 7 A HN 0.811 nan 8.150 nan 0.000 0.492 8 A N 2.053 124.892 122.820 0.032 0.000 2.322 8 A HA 0.546 4.866 4.320 -0.000 0.000 0.269 8 A C 0.759 178.355 177.584 0.019 0.000 1.094 8 A CA 0.072 52.121 52.037 0.021 0.000 0.807 8 A CB -0.109 18.901 19.000 0.016 0.000 1.047 8 A HN 2.025 nan 8.150 nan 0.000 0.487 9 V N 0.000 119.923 119.914 0.015 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.308 62.300 0.013 0.000 1.235 9 V CB 0.000 31.829 31.823 0.010 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556