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 1ws4_1_F DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAKSA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -1.506 114.193 115.700 -0.001 0.000 2.704 4 S HA 0.743 5.213 4.470 0.000 0.000 0.305 4 S C 1.097 175.697 174.600 -0.000 0.000 1.107 4 S CA 0.126 58.325 58.200 -0.001 0.000 0.993 4 S CB 1.516 64.715 63.200 -0.001 0.000 1.110 4 S HN 2.127 nan 8.310 nan 0.000 0.534 5 G N -0.108 108.692 108.800 -0.000 0.000 3.210 5 G HA2 0.301 4.261 3.960 0.000 0.000 0.220 5 G HA3 0.301 4.261 3.960 0.000 0.000 0.220 5 G C 0.009 174.909 174.900 0.001 0.000 1.200 5 G CA -0.272 44.828 45.100 0.000 0.000 0.834 5 G HN 0.653 nan 8.290 nan 0.000 0.524 6 I N 0.996 121.566 120.570 0.000 0.000 2.339 6 I HA 0.207 4.377 4.170 0.000 0.000 0.290 6 I C 0.490 176.608 176.117 0.001 0.000 0.994 6 I CA -0.590 60.711 61.300 0.001 0.000 1.191 6 I CB 1.850 39.850 38.000 0.001 0.000 1.343 6 I HN -0.024 nan 8.210 nan 0.000 0.458 7 S N 6.090 121.791 115.700 0.002 0.000 2.572 7 S HA 0.182 4.652 4.470 0.000 0.000 0.279 7 S C -0.338 174.263 174.600 0.003 0.000 1.341 7 S CA -0.324 57.878 58.200 0.002 0.000 1.043 7 S CB 0.498 63.700 63.200 0.003 0.000 0.887 7 S HN 0.657 nan 8.310 nan 0.000 0.516 8 Q N 1.453 121.254 119.800 0.003 0.000 2.458 8 Q HA 0.770 5.110 4.340 0.000 0.000 0.282 8 Q C -0.787 175.216 176.000 0.004 0.000 1.106 8 Q CA -1.084 54.721 55.803 0.003 0.000 0.814 8 Q CB 1.818 30.557 28.738 0.001 0.000 1.425 8 Q HN 0.643 nan 8.270 nan 0.000 0.437 9 T N -2.395 112.162 114.554 0.006 0.000 2.843 9 T HA 0.468 4.818 4.350 0.000 0.000 0.302 9 T C -0.595 174.110 174.700 0.009 0.000 1.232 9 T CA -0.687 61.418 62.100 0.008 0.000 1.009 9 T CB 1.377 70.252 68.868 0.011 0.000 1.254 9 T HN 0.439 nan 8.240 nan 0.000 0.504 10 V N 2.188 122.109 119.914 0.012 0.000 2.763 10 V HA 0.333 4.453 4.120 0.000 0.000 0.306 10 V C 0.128 176.233 176.094 0.018 0.000 1.059 10 V CA 0.157 62.465 62.300 0.013 0.000 1.138 10 V CB 0.181 32.015 31.823 0.018 0.000 0.940 10 V HN 0.709 nan 8.190 nan 0.000 0.489 11 I N 5.256 125.832 120.570 0.011 0.000 2.478 11 I HA 0.450 4.620 4.170 0.000 0.000 0.287 11 I C -0.464 175.653 176.117 0.000 0.000 1.042 11 I CA -0.762 60.547 61.300 0.014 0.000 1.067 11 I CB 2.044 40.045 38.000 0.000 0.000 1.233 11 I HN 0.472 nan 8.210 nan 0.000 0.431 12 V N 2.688 122.622 119.914 0.033 0.000 2.630 12 V HA 1.098 5.218 4.120 0.000 0.000 0.305 12 V C 0.294 176.306 176.094 -0.136 0.000 1.046 12 V CA -0.089 62.208 62.300 -0.006 0.000 0.934 12 V CB 0.993 32.914 31.823 0.162 0.000 1.003 12 V HN 1.097 nan 8.190 nan 0.000 0.451 13 G N 3.211 111.679 108.800 -0.553 0.000 2.331 13 G HA2 0.191 4.151 3.960 0.000 0.000 0.479 13 G HA3 0.191 4.151 3.960 0.000 0.000 0.479 13 G C -2.933 171.653 174.900 -0.524 0.000 1.262 13 G CA -0.244 44.313 45.100 -0.905 0.000 1.029 13 G HN 1.080 nan 8.290 nan 0.000 0.487 14 P HA 0.606 nan 4.420 nan 0.000 0.283 14 P C -1.044 176.003 177.300 -0.421 0.000 1.271 14 P CA -0.519 62.400 63.100 -0.302 0.000 0.841 14 P CB 1.057 32.695 31.700 -0.104 0.000 1.122 15 W N -0.050 121.250 121.300 -0.000 0.000 2.529 15 W HA 0.483 5.143 4.660 -0.000 0.000 0.321 15 W C 0.532 177.051 176.519 -0.000 0.000 1.047 15 W CA 0.590 57.935 57.345 -0.000 0.000 1.216 15 W CB 1.829 31.290 29.460 -0.000 0.000 1.357 15 W HN 0.949 nan 8.180 nan 0.000 0.489 16 G N 1.036 109.941 108.800 0.176 0.000 2.301 16 G HA2 0.158 4.118 3.960 0.000 0.000 0.194 16 G HA3 0.158 4.118 3.960 0.000 0.000 0.194 16 G C -0.728 174.203 174.900 0.053 0.000 1.266 16 G CA -0.371 44.792 45.100 0.106 0.000 1.210 16 G HN 0.735 nan 8.290 nan 0.000 0.524 17 A N 0.259 123.100 122.820 0.035 0.000 2.520 17 A HA 0.544 4.864 4.320 0.000 0.000 0.235 17 A C 0.653 178.236 177.584 -0.002 0.000 1.065 17 A CA 1.484 53.530 52.037 0.015 0.000 0.764 17 A CB 0.153 19.161 19.000 0.013 0.000 1.002 17 A HN 1.126 nan 8.150 nan 0.000 0.502 18 K N 0.990 121.385 120.400 -0.009 0.000 2.326 18 K HA 0.320 4.640 4.320 0.000 0.000 0.275 18 K C 0.505 177.088 176.600 -0.027 0.000 1.018 18 K CA 0.371 56.643 56.287 -0.026 0.000 0.962 18 K CB 0.507 32.994 32.500 -0.022 0.000 0.953 18 K HN 0.567 nan 8.250 nan 0.000 0.475 19 S N 1.188 116.863 115.700 -0.041 0.000 2.628 19 S HA 0.310 4.780 4.470 0.000 0.000 0.246 19 S C -0.541 174.036 174.600 -0.038 0.000 1.062 19 S CA -0.144 58.034 58.200 -0.036 0.000 1.028 19 S CB 1.175 64.351 63.200 -0.041 0.000 0.985 19 S HN 0.718 nan 8.310 nan 0.000 0.551 20 A N 0.000 122.793 122.820 -0.045 0.000 0.000 20 A HA 0.000 4.320 4.320 0.000 0.000 0.000 20 A CA 0.000 52.012 52.037 -0.042 0.000 0.000 20 A CB 0.000 18.969 19.000 -0.051 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000