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 1him_1_R DATA FIRST_RESID 100 DATA SEQUENCE YDVPDYASL 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.906 175.900 0.010 0.000 1.272 100 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 100 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 101 D N 5.341 125.805 120.400 0.106 0.000 2.441 101 D HA 0.483 5.123 4.640 0.000 0.000 0.231 101 D C -0.727 175.511 176.300 -0.104 0.000 1.073 101 D CA 0.027 54.013 54.000 -0.023 0.000 0.850 101 D CB 1.393 42.206 40.800 0.022 0.000 1.062 101 D HN 0.461 nan 8.370 nan 0.000 0.524 102 V N 2.698 122.469 119.914 -0.238 0.000 2.617 102 V HA 0.745 4.865 4.120 0.000 0.000 0.298 102 V C -2.049 173.987 176.094 -0.097 0.000 1.048 102 V CA -1.327 60.839 62.300 -0.223 0.000 0.964 102 V CB 1.036 32.646 31.823 -0.355 0.000 1.004 102 V HN 0.395 nan 8.190 nan 0.000 0.466 103 P HA 0.223 nan 4.420 nan 0.000 0.276 103 P C -0.431 176.848 177.300 -0.035 0.000 1.244 103 P CA -0.324 62.755 63.100 -0.036 0.000 0.801 103 P CB 0.700 32.389 31.700 -0.018 0.000 1.006 104 D N 0.337 120.700 120.400 -0.062 0.000 2.443 104 D HA -0.080 4.560 4.640 0.000 0.000 0.239 104 D C 0.942 177.197 176.300 -0.075 0.000 1.136 104 D CA 0.018 53.949 54.000 -0.115 0.000 0.879 104 D CB 0.531 41.214 40.800 -0.195 0.000 1.195 104 D HN 0.402 nan 8.370 nan 0.000 0.443 105 Y N 1.709 121.992 120.300 -0.028 0.000 2.569 105 Y HA 0.103 4.653 4.550 0.000 0.000 0.293 105 Y C 1.355 177.246 175.900 -0.015 0.000 1.144 105 Y CA 0.601 58.688 58.100 -0.021 0.000 1.321 105 Y CB -0.285 38.162 38.460 -0.021 0.000 0.982 105 Y HN 0.278 nan 8.280 nan 0.000 0.558 106 A N -0.352 122.378 122.820 -0.149 0.000 2.470 106 A HA 0.224 4.544 4.320 0.000 0.000 0.251 106 A C 0.977 178.517 177.584 -0.073 0.000 1.245 106 A CA -0.030 51.946 52.037 -0.103 0.000 0.932 106 A CB -0.299 18.566 19.000 -0.225 0.000 1.037 106 A HN 0.223 nan 8.150 nan 0.000 0.522 107 S N 1.363 117.025 115.700 -0.063 0.000 3.517 107 S HA 0.522 4.992 4.470 0.000 0.000 0.284 107 S C -0.065 174.526 174.600 -0.016 0.000 1.260 107 S CA -0.087 58.089 58.200 -0.041 0.000 0.975 107 S CB -0.968 62.209 63.200 -0.038 0.000 1.540 107 S HN 0.369 nan 8.310 nan 0.000 0.506 108 L N 0.000 121.216 121.223 -0.012 0.000 2.949 108 L HA 0.000 4.340 4.340 0.000 0.000 0.249 108 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 108 L CB 0.000 42.063 42.059 0.007 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502