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_D DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 28.738 28.738 -0.001 0.000 1.108 4 S N -0.520 115.179 115.700 -0.001 0.000 2.745 4 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 4 S C 1.175 175.774 174.600 -0.000 0.000 1.133 4 S CA 0.021 58.220 58.200 -0.001 0.000 0.998 4 S CB 1.641 64.840 63.200 -0.001 0.000 1.087 4 S HN 2.053 nan 8.310 nan 0.000 0.551 5 G N -0.320 108.480 108.800 -0.000 0.000 3.262 5 G HA2 0.288 4.248 3.960 -0.000 0.000 0.228 5 G HA3 0.288 4.248 3.960 -0.000 0.000 0.228 5 G C 0.049 174.949 174.900 0.001 0.000 1.197 5 G CA -0.279 44.821 45.100 0.000 0.000 0.819 5 G HN 0.644 nan 8.290 nan 0.000 0.531 6 I N 1.166 121.736 120.570 0.000 0.000 2.321 6 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 6 I C 0.537 176.655 176.117 0.001 0.000 0.998 6 I CA -0.540 60.761 61.300 0.001 0.000 1.227 6 I CB 1.792 39.792 38.000 0.001 0.000 1.368 6 I HN -0.024 nan 8.210 nan 0.000 0.466 7 S N 5.823 121.524 115.700 0.002 0.000 2.572 7 S HA 0.171 4.641 4.470 -0.000 0.000 0.279 7 S C -0.250 174.352 174.600 0.003 0.000 1.341 7 S CA -0.140 58.062 58.200 0.002 0.000 1.043 7 S CB 0.535 63.737 63.200 0.003 0.000 0.887 7 S HN 0.574 nan 8.310 nan 0.000 0.516 8 Q N 1.124 120.925 119.800 0.003 0.000 2.351 8 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 8 Q C -0.535 175.467 176.000 0.004 0.000 1.077 8 Q CA -0.869 54.936 55.803 0.003 0.000 0.843 8 Q CB 2.128 30.867 28.738 0.001 0.000 1.367 8 Q HN 0.835 nan 8.270 nan 0.000 0.449 9 T N -2.922 111.636 114.554 0.005 0.000 2.868 9 T HA 0.452 4.802 4.350 -0.000 0.000 0.306 9 T C -0.574 174.131 174.700 0.009 0.000 1.224 9 T CA -0.680 61.425 62.100 0.008 0.000 1.012 9 T CB 1.002 69.876 68.868 0.011 0.000 1.221 9 T HN 0.273 nan 8.240 nan 0.000 0.499 10 V N 2.612 122.533 119.914 0.012 0.000 2.673 10 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 10 V C 0.167 176.272 176.094 0.018 0.000 1.046 10 V CA 0.147 62.455 62.300 0.013 0.000 1.126 10 V CB 0.144 31.978 31.823 0.018 0.000 0.934 10 V HN 0.725 nan 8.190 nan 0.000 0.487 11 I N 5.359 125.936 120.570 0.011 0.000 2.499 11 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 11 I C -0.495 175.622 176.117 -0.001 0.000 1.048 11 I CA -0.769 60.538 61.300 0.013 0.000 1.062 11 I CB 2.068 40.068 38.000 -0.001 0.000 1.238 11 I HN 0.475 nan 8.210 nan 0.000 0.426 12 V N 2.567 122.497 119.914 0.028 0.000 2.715 12 V HA 1.103 5.223 4.120 -0.000 0.000 0.310 12 V C 0.203 176.217 176.094 -0.134 0.000 1.054 12 V CA -0.138 62.153 62.300 -0.015 0.000 0.928 12 V CB 1.052 32.957 31.823 0.137 0.000 1.007 12 V HN 1.101 nan 8.190 nan 0.000 0.437 13 G N 3.173 111.654 108.800 -0.531 0.000 2.331 13 G HA2 0.206 4.166 3.960 -0.000 0.000 0.479 13 G HA3 0.206 4.166 3.960 -0.000 0.000 0.479 13 G C -2.928 171.669 174.900 -0.504 0.000 1.262 13 G CA -0.226 44.358 45.100 -0.861 0.000 1.029 13 G HN 1.097 nan 8.290 nan 0.000 0.487 14 P HA 0.615 nan 4.420 nan 0.000 0.281 14 P C -1.068 175.991 177.300 -0.401 0.000 1.264 14 P CA -0.500 62.429 63.100 -0.284 0.000 0.824 14 P CB 1.041 32.682 31.700 -0.098 0.000 1.092 15 W N -0.067 121.233 121.300 -0.000 0.000 2.587 15 W HA 0.488 5.148 4.660 -0.000 0.000 0.324 15 W C 0.482 177.001 176.519 -0.000 0.000 1.040 15 W CA 0.553 57.898 57.345 -0.000 0.000 1.222 15 W CB 1.912 31.372 29.460 -0.000 0.000 1.381 15 W HN 0.957 nan 8.180 nan 0.000 0.483 16 G N 0.949 109.861 108.800 0.187 0.000 2.295 16 G HA2 0.197 4.157 3.960 -0.000 0.000 0.195 16 G HA3 0.197 4.157 3.960 -0.000 0.000 0.195 16 G C -0.795 174.140 174.900 0.058 0.000 1.269 16 G CA -0.417 44.750 45.100 0.111 0.000 1.170 16 G HN 0.740 nan 8.290 nan 0.000 0.511 17 A N 0.113 122.957 122.820 0.040 0.000 2.520 17 A HA 0.586 4.906 4.320 -0.000 0.000 0.235 17 A C 0.659 178.246 177.584 0.005 0.000 1.065 17 A CA 1.819 53.868 52.037 0.020 0.000 0.764 17 A CB 0.572 19.582 19.000 0.017 0.000 1.002 17 A HN 1.353 nan 8.150 nan 0.000 0.502 18 K N 0.000 120.398 120.400 -0.003 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 18 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543