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 1zec_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGKWSKSSVI GWPAVRERMR RAEPA 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 G N -0.439 108.396 108.800 0.058 0.000 3.172 2 G HA2 -0.147 3.868 3.960 0.092 0.000 0.686 2 G HA3 -0.147 3.866 3.960 0.089 0.000 0.686 2 G C -0.387 174.618 174.900 0.175 0.000 1.009 2 G CA -0.728 44.434 45.100 0.103 0.000 0.787 2 G HN -0.397 7.921 8.290 0.047 0.000 0.559 3 K N 3.214 123.747 120.400 0.222 0.000 3.322 3 K HA 0.060 4.452 4.320 0.120 0.000 0.291 3 K C -1.008 175.733 176.600 0.235 0.000 1.131 3 K CA 0.590 56.989 56.287 0.186 0.000 1.185 3 K CB -0.238 32.340 32.500 0.130 0.000 1.338 3 K HN 0.376 8.757 8.250 0.218 0.000 0.380 4 W N -0.560 120.748 121.300 0.012 0.000 4.409 4 W HA 0.060 4.728 4.660 0.013 0.000 0.188 4 W C 0.973 177.504 176.519 0.020 0.000 2.080 4 W CA 1.418 58.772 57.345 0.015 0.000 2.369 4 W CB 1.041 30.509 29.460 0.013 0.000 1.412 4 W HN -0.141 8.129 8.180 0.340 0.114 0.720 5 S N -0.035 115.840 115.700 0.290 0.000 2.595 5 S HA -0.245 4.323 4.470 0.162 0.000 0.235 5 S C 1.400 176.072 174.600 0.121 0.000 0.974 5 S CA 1.571 59.876 58.200 0.175 0.000 0.942 5 S CB -0.523 62.772 63.200 0.158 0.000 0.766 5 S HN 0.204 8.722 8.310 0.346 0.000 0.536 6 K N 3.156 123.620 120.400 0.108 0.000 2.023 6 K HA -0.554 3.809 4.320 0.073 0.000 0.227 6 K C 1.506 178.143 176.600 0.062 0.000 1.054 6 K CA 3.786 60.116 56.287 0.072 0.000 0.977 6 K CB -0.249 32.281 32.500 0.050 0.000 0.733 6 K HN -0.081 8.199 8.250 0.137 0.053 0.451 7 S N -1.153 114.575 115.700 0.046 0.000 2.374 7 S HA -0.325 4.166 4.470 0.034 0.000 0.227 7 S C 2.464 177.104 174.600 0.066 0.000 1.037 7 S CA 3.218 61.442 58.200 0.040 0.000 1.024 7 S CB -0.460 62.750 63.200 0.018 0.000 0.861 7 S HN 0.176 8.506 8.310 0.032 0.000 0.456 8 S N 2.794 118.547 115.700 0.088 0.000 2.368 8 S HA -0.242 4.290 4.470 0.102 0.000 0.224 8 S C 1.785 176.499 174.600 0.189 0.000 1.029 8 S CA 3.432 61.709 58.200 0.129 0.000 0.988 8 S CB -0.151 63.136 63.200 0.144 0.000 0.838 8 S HN -0.335 7.918 8.310 0.084 0.107 0.462 9 V N 1.605 121.610 119.914 0.151 0.000 2.568 9 V HA -0.349 3.862 4.120 0.151 0.000 0.253 9 V C 0.473 176.641 176.094 0.124 0.000 1.072 9 V CA 3.873 66.250 62.300 0.129 0.000 1.084 9 V CB -0.316 31.552 31.823 0.075 0.000 0.676 9 V HN 0.061 8.240 8.190 0.124 0.085 0.469 10 I N -3.718 116.915 120.570 0.105 0.000 3.030 10 I HA -0.070 4.148 4.170 0.080 0.000 0.270 10 I C 0.959 177.134 176.117 0.097 0.000 1.211 10 I CA 1.432 62.783 61.300 0.084 0.000 1.479 10 I CB 0.213 38.246 38.000 0.055 0.000 1.105 10 I HN -0.415 7.702 8.210 0.098 0.152 0.447 11 G N -0.650 108.218 108.800 0.113 0.000 2.545 11 G HA2 0.012 4.010 3.960 0.063 0.000 0.212 11 G HA3 0.012 4.004 3.960 0.054 0.000 0.212 11 G C 0.312 175.291 174.900 0.133 0.000 1.144 11 G CA 0.622 45.773 45.100 0.086 0.000 0.813 11 G HN -0.400 7.835 8.290 0.125 0.130 0.531 12 W N 2.600 123.905 121.300 0.009 0.000 2.315 12 W HA -0.288 4.377 4.660 0.008 0.000 0.323 12 W C -1.071 175.452 176.519 0.007 0.000 1.233 12 W CA 4.418 61.769 57.345 0.009 0.000 1.267 12 W CB -1.267 28.200 29.460 0.011 0.000 1.160 12 W HN 0.426 8.785 8.180 0.299 0.000 0.474 13 P HA -0.422 4.139 4.420 0.235 0.000 0.218 13 P C 0.611 178.017 177.300 0.176 0.000 1.154 13 P CA 2.816 66.051 63.100 0.224 0.000 0.872 13 P CB -1.061 30.713 31.700 0.122 0.000 0.790 14 A N -3.622 119.278 122.820 0.133 0.000 1.930 14 A HA -0.156 4.203 4.320 0.065 0.000 0.215 14 A C 1.710 179.323 177.584 0.048 0.000 1.176 14 A CA 2.475 54.554 52.037 0.071 0.000 0.632 14 A CB -0.531 18.494 19.000 0.041 0.000 0.819 14 A HN -0.190 7.911 8.150 0.142 0.134 0.445 15 V N -2.019 117.910 119.914 0.026 0.000 2.261 15 V HA -0.403 3.664 4.120 -0.090 0.000 0.246 15 V C 1.452 177.537 176.094 -0.015 0.000 1.047 15 V CA 2.866 65.110 62.300 -0.094 0.000 1.015 15 V CB -0.436 31.170 31.823 -0.362 0.000 0.642 15 V HN -0.332 7.791 8.190 0.061 0.104 0.446 16 R N -0.062 120.541 120.500 0.172 0.000 2.083 16 R HA -0.391 4.081 4.340 0.220 0.000 0.237 16 R C 2.118 178.505 176.300 0.144 0.000 1.137 16 R CA 3.969 60.237 56.100 0.280 0.000 0.951 16 R CB -0.119 30.468 30.300 0.479 0.000 0.851 16 R HN 0.643 8.985 8.270 0.310 0.113 0.434 17 E N -4.028 116.247 120.200 0.125 0.000 2.472 17 E HA -0.207 4.185 4.350 0.071 0.000 0.200 17 E C 1.469 178.096 176.600 0.045 0.000 1.046 17 E CA 1.860 58.304 56.400 0.074 0.000 0.871 17 E CB -0.525 29.215 29.700 0.066 0.000 0.806 17 E HN -0.297 8.053 8.360 0.160 0.106 0.533 18 R N -1.029 119.491 120.500 0.033 0.000 2.084 18 R HA 0.047 4.394 4.340 0.011 0.000 0.209 18 R C 1.927 178.232 176.300 0.008 0.000 1.173 18 R CA 2.134 58.239 56.100 0.009 0.000 1.053 18 R CB 0.945 31.238 30.300 -0.012 0.000 0.948 18 R HN -0.275 7.788 8.270 0.039 0.231 0.460 19 M N -0.445 119.158 119.600 0.004 0.000 2.144 19 M HA -0.272 4.205 4.480 -0.005 0.000 0.260 19 M C 1.966 178.282 176.300 0.025 0.000 1.067 19 M CA 1.643 56.947 55.300 0.006 0.000 1.095 19 M CB -1.226 31.375 32.600 0.000 0.000 1.365 19 M HN 0.349 8.532 8.290 -0.004 0.106 0.406 20 R N -1.172 119.354 120.500 0.043 0.000 2.122 20 R HA -0.327 4.040 4.340 0.045 0.000 0.236 20 R C 1.528 177.844 176.300 0.027 0.000 1.129 20 R CA 2.924 59.050 56.100 0.042 0.000 0.925 20 R CB -0.490 29.839 30.300 0.049 0.000 0.850 20 R HN 0.242 8.423 8.270 0.053 0.121 0.431 21 R N -1.353 119.160 120.500 0.023 0.000 2.143 21 R HA -0.311 4.038 4.340 0.015 0.000 0.239 21 R C 1.851 178.157 176.300 0.011 0.000 1.126 21 R CA 2.652 58.761 56.100 0.015 0.000 0.927 21 R CB -0.297 30.011 30.300 0.012 0.000 0.860 21 R HN -0.120 8.165 8.270 0.027 0.000 0.433 22 A N -2.694 120.131 122.820 0.008 0.000 1.903 22 A HA -0.186 4.135 4.320 0.003 0.000 0.219 22 A C 0.537 178.125 177.584 0.007 0.000 1.191 22 A CA 2.110 54.150 52.037 0.004 0.000 0.638 22 A CB 0.387 19.387 19.000 -0.001 0.000 0.823 22 A HN -0.644 7.511 8.150 0.007 0.000 0.451 23 E N -6.572 113.635 120.200 0.011 0.000 3.284 23 E HA 0.378 4.734 4.350 0.011 0.000 0.277 23 E C -1.900 174.711 176.600 0.019 0.000 1.218 23 E CA -2.859 53.550 56.400 0.013 0.000 0.925 23 E CB 0.273 29.980 29.700 0.012 0.000 1.409 23 E HN -0.217 8.139 8.360 0.014 0.011 0.388 24 P HA 0.085 4.543 4.420 0.027 -0.022 0.269 24 P C -0.969 176.342 177.300 0.019 0.000 1.461 24 P CA -0.350 62.763 63.100 0.021 0.000 0.809 24 P CB -0.775 30.936 31.700 0.018 0.000 1.503 25 A N 0.000 122.831 122.820 0.019 0.000 0.000 25 A HA 0.000 4.329 4.320 0.014 0.000 0.000 25 A CA 0.000 52.047 52.037 0.017 0.000 0.000 25 A CB 0.000 19.009 19.000 0.015 0.000 0.000 25 A HN 0.000 8.013 8.150 0.019 0.149 0.000