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 3e7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 I N 0.296 120.787 120.570 -0.132 0.000 2.315 2 I HA -0.167 4.000 4.170 -0.004 0.000 0.251 2 I C 2.341 178.366 176.117 -0.154 0.000 1.125 2 I CA 1.672 62.790 61.300 -0.304 0.000 1.392 2 I CB -0.045 37.499 38.000 -0.760 0.000 1.065 2 I HN 0.210 nan 8.210 nan 0.000 0.424 3 V N 0.759 120.607 119.914 -0.110 0.000 2.379 3 V HA -0.214 3.904 4.120 -0.004 0.000 0.245 3 V C 2.304 178.378 176.094 -0.035 0.000 1.044 3 V CA 1.786 64.045 62.300 -0.068 0.000 1.036 3 V CB -0.664 31.125 31.823 -0.055 0.000 0.664 3 V HN 0.385 nan 8.190 nan 0.000 0.453 4 E N -0.031 120.156 120.200 -0.020 0.000 2.106 4 E HA -0.226 4.121 4.350 -0.004 0.000 0.192 4 E C 2.140 178.744 176.600 0.006 0.000 0.984 4 E CA 1.136 57.534 56.400 -0.003 0.000 0.806 4 E CB -0.284 29.420 29.700 0.007 0.000 0.750 4 E HN 0.622 nan 8.360 nan 0.000 0.458 5 Q N -0.978 118.830 119.800 0.013 0.000 2.083 5 Q HA -0.058 4.280 4.340 -0.004 0.000 0.198 5 Q C 1.370 177.384 176.000 0.023 0.000 0.969 5 Q CA 1.729 57.553 55.803 0.035 0.000 0.838 5 Q CB 0.062 28.846 28.738 0.077 0.000 0.900 5 Q HN 0.337 nan 8.270 nan 0.000 0.436 6 c N -2.227 116.373 118.600 -0.001 0.000 3.097 6 c HA 0.293 4.860 4.570 -0.004 0.000 0.335 6 c C 2.427 176.510 174.090 -0.011 0.000 1.283 6 c CA -0.493 55.834 56.329 -0.003 0.000 1.778 6 c CB -0.518 41.981 42.510 -0.018 0.000 2.365 6 c HN 0.742 nan 8.230 nan 0.000 0.627 7 C N 0.704 119.994 119.300 -0.018 0.000 2.587 7 C HA 0.036 4.493 4.460 -0.004 0.000 0.287 7 C C 2.902 177.886 174.990 -0.009 0.000 1.374 7 C CA 1.616 60.625 59.018 -0.017 0.000 1.770 7 C CB -1.020 26.705 27.740 -0.024 0.000 2.137 7 C HN 0.576 nan 8.230 nan 0.000 0.550 8 T N 1.463 116.013 114.554 -0.008 0.000 2.674 8 T HA -0.036 4.312 4.350 -0.004 0.000 0.265 8 T C 1.110 175.810 174.700 0.001 0.000 1.039 8 T CA 1.726 63.824 62.100 -0.003 0.000 1.150 8 T CB -0.367 68.499 68.868 -0.002 0.000 0.864 8 T HN 0.794 nan 8.240 nan 0.000 0.427 9 S N 1.322 117.025 115.700 0.005 0.000 2.623 9 S HA 0.661 5.128 4.470 -0.004 0.000 0.287 9 S C 0.075 174.681 174.600 0.010 0.000 1.123 9 S CA -1.129 57.076 58.200 0.009 0.000 1.016 9 S CB 0.417 63.625 63.200 0.013 0.000 1.233 9 S HN 0.512 nan 8.310 nan 0.000 0.512 10 I N -1.074 119.505 120.570 0.015 0.000 2.707 10 I HA 0.846 5.014 4.170 -0.004 0.000 0.309 10 I C -0.315 175.818 176.117 0.027 0.000 1.001 10 I CA -1.161 60.150 61.300 0.017 0.000 1.129 10 I CB 1.403 39.413 38.000 0.017 0.000 1.308 10 I HN 0.985 nan 8.210 nan 0.000 0.466 11 c N 1.638 120.257 118.600 0.031 0.000 3.241 11 c HA 0.865 5.433 4.570 -0.004 0.000 0.312 11 c C 0.125 174.245 174.090 0.050 0.000 1.350 11 c CA -0.297 56.060 56.329 0.048 0.000 1.415 11 c CB 1.133 43.678 42.510 0.058 0.000 1.770 11 c HN 1.072 nan 8.230 nan 0.000 0.466 12 S N 0.815 116.559 115.700 0.073 0.000 2.690 12 S HA 0.562 5.030 4.470 -0.004 0.000 0.291 12 S C 0.711 175.341 174.600 0.050 0.000 1.138 12 S CA -0.846 57.400 58.200 0.078 0.000 1.013 12 S CB 0.825 64.113 63.200 0.147 0.000 1.053 12 S HN 0.857 nan 8.310 nan 0.000 0.539 13 L N -0.068 121.138 121.223 -0.028 0.000 2.191 13 L HA -0.104 4.233 4.340 -0.004 0.000 0.212 13 L C 1.944 178.733 176.870 -0.135 0.000 1.103 13 L CA 1.366 56.135 54.840 -0.119 0.000 0.769 13 L CB -0.718 41.201 42.059 -0.233 0.000 0.908 13 L HN 0.730 nan 8.230 nan 0.000 0.438 14 Y N 0.281 120.596 120.300 0.025 0.000 2.242 14 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 14 Y C 2.767 178.680 175.900 0.021 0.000 1.137 14 Y CA 1.109 59.220 58.100 0.018 0.000 1.181 14 Y CB -0.401 38.065 38.460 0.009 0.000 0.989 14 Y HN 0.204 nan 8.280 nan 0.000 0.527 15 Q N -0.283 119.623 119.800 0.176 0.000 2.167 15 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 15 Q C 2.136 178.238 176.000 0.170 0.000 0.970 15 Q CA 1.091 56.976 55.803 0.136 0.000 0.855 15 Q CB -0.234 28.588 28.738 0.140 0.000 0.911 15 Q HN 0.501 nan 8.270 nan 0.000 0.438 16 L N 0.668 121.990 121.223 0.166 0.000 2.191 16 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 16 L C 2.039 179.023 176.870 0.190 0.000 1.103 16 L CA 0.937 55.913 54.840 0.226 0.000 0.769 16 L CB -0.296 41.825 42.059 0.102 0.000 0.908 16 L HN 0.263 nan 8.230 nan 0.000 0.438 17 E N 0.261 120.512 120.200 0.085 0.000 2.268 17 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 17 E C 1.525 178.116 176.600 -0.015 0.000 0.995 17 E CA 0.749 57.175 56.400 0.044 0.000 0.836 17 E CB -0.182 29.548 29.700 0.050 0.000 0.763 17 E HN 0.634 nan 8.360 nan 0.000 0.491 18 N N -0.406 118.227 118.700 -0.112 0.000 2.443 18 N HA -0.144 4.594 4.740 -0.004 0.000 0.184 18 N C 0.532 175.744 175.510 -0.498 0.000 1.037 18 N CA 0.633 53.474 53.050 -0.349 0.000 0.896 18 N CB 0.086 38.246 38.487 -0.545 0.000 0.959 18 N HN 0.203 nan 8.380 nan 0.000 0.442 19 Y N -0.410 119.898 120.300 0.012 0.000 2.507 19 Y HA 0.294 4.841 4.550 -0.004 0.000 0.254 19 Y C 0.528 176.430 175.900 0.005 0.000 1.171 19 Y CA -0.996 57.109 58.100 0.007 0.000 1.238 19 Y CB -0.149 38.315 38.460 0.005 0.000 1.148 19 Y HN -0.021 nan 8.280 nan 0.000 0.525 20 C N 2.020 121.370 119.300 0.082 0.000 2.652 20 C HA 0.148 4.606 4.460 -0.004 0.000 0.412 20 C C 0.893 175.903 174.990 0.032 0.000 1.294 20 C CA -0.845 58.205 59.018 0.052 0.000 2.127 20 C CB -0.233 27.525 27.740 0.031 0.000 2.691 20 C HN 0.400 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667