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 1vad_1_P DATA FIRST_RESID 1 DATA SEQUENCE SRDHSRTPM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.029 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 R N 1.899 122.418 120.500 0.033 0.000 2.707 2 R HA 0.265 4.605 4.340 0.000 0.000 0.270 2 R C -0.091 176.262 176.300 0.088 0.000 1.083 2 R CA -0.327 55.801 56.100 0.046 0.000 1.182 2 R CB 0.403 30.725 30.300 0.038 0.000 1.084 2 R HN 0.799 nan 8.270 nan 0.000 0.528 3 D N -0.204 120.242 120.400 0.077 0.000 2.313 3 D HA 0.172 4.812 4.640 0.000 0.000 0.247 3 D C -0.577 175.807 176.300 0.140 0.000 1.094 3 D CA 0.092 54.141 54.000 0.082 0.000 0.925 3 D CB 0.574 41.387 40.800 0.022 0.000 1.188 3 D HN 0.578 nan 8.370 nan 0.000 0.430 4 H N -1.921 117.149 119.070 -0.000 0.000 2.990 4 H HA 0.502 5.058 4.556 -0.000 0.000 0.336 4 H C -0.591 174.737 175.328 -0.000 0.000 1.306 4 H CA -0.763 55.285 56.048 -0.000 0.000 1.118 4 H CB 1.046 30.808 29.762 -0.000 0.000 1.856 4 H HN 0.209 nan 8.280 nan 0.000 0.538 5 S N -0.276 115.416 115.700 -0.013 0.000 3.698 5 S HA -0.226 4.244 4.470 0.000 0.000 0.338 5 S C 0.169 174.719 174.600 -0.083 0.000 1.089 5 S CA 0.892 59.055 58.200 -0.061 0.000 0.991 5 S CB -1.851 61.261 63.200 -0.148 0.000 0.909 5 S HN 0.942 nan 8.310 nan 0.000 0.485 6 R N 0.103 120.575 120.500 -0.046 0.000 2.539 6 R HA 0.511 4.851 4.340 0.000 0.000 0.275 6 R C -0.087 176.199 176.300 -0.023 0.000 1.077 6 R CA -0.409 55.668 56.100 -0.039 0.000 1.097 6 R CB 0.007 30.295 30.300 -0.020 0.000 1.018 6 R HN 0.084 nan 8.270 nan 0.000 0.483 7 T N 4.223 118.763 114.554 -0.024 0.000 2.930 7 T HA 0.153 4.503 4.350 0.000 0.000 0.306 7 T C -1.888 172.807 174.700 -0.009 0.000 1.045 7 T CA -0.682 61.409 62.100 -0.016 0.000 1.134 7 T CB 0.631 69.489 68.868 -0.016 0.000 0.961 7 T HN 0.538 nan 8.240 nan 0.000 0.545 8 P HA 0.288 nan 4.420 nan 0.000 0.275 8 P C 0.134 177.432 177.300 -0.003 0.000 1.266 8 P CA -0.548 62.551 63.100 -0.003 0.000 0.793 8 P CB 0.512 32.212 31.700 -0.001 0.000 1.074 9 M N 0.000 119.599 119.600 -0.002 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 9 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411