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 2zfc_1_B DATA FIRST_RESID 6 DATA SEQUENCE VSGLVQQQNN ILRALEATQH AVQALVWGVK QLQARVLALE RYIK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.001 0.000 1.182 6 V CA 0.000 62.301 62.300 0.001 0.000 1.235 6 V CB 0.000 31.824 31.823 0.002 0.000 1.184 7 S N 0.261 115.962 115.700 0.001 0.000 2.688 7 S HA 1.020 5.491 4.470 0.001 0.000 0.275 7 S C 0.549 175.150 174.600 0.001 0.000 1.175 7 S CA 0.254 58.455 58.200 0.001 0.000 0.818 7 S CB 0.968 64.169 63.200 0.001 0.000 1.157 7 S HN 3.079 nan 8.310 nan 0.000 0.482 8 G N 0.778 109.579 108.800 0.001 0.000 2.547 8 G HA2 -0.233 3.728 3.960 0.001 0.000 0.271 8 G HA3 -0.233 3.728 3.960 0.001 0.000 0.271 8 G C 0.556 175.457 174.900 0.001 0.000 1.209 8 G CA 0.497 45.598 45.100 0.001 0.000 0.959 8 G HN 1.605 nan 8.290 nan 0.000 0.563 9 L N 0.468 121.691 121.223 0.001 0.000 2.093 9 L HA 0.106 4.447 4.340 0.001 0.000 0.208 9 L C 3.059 179.930 176.870 0.001 0.000 1.085 9 L CA 2.745 57.586 54.840 0.001 0.000 0.755 9 L CB -0.531 41.528 42.059 0.001 0.000 0.904 9 L HN 0.622 nan 8.230 nan 0.000 0.435 10 V N -0.303 119.611 119.914 0.001 0.000 2.427 10 V HA -0.310 3.811 4.120 0.001 0.000 0.248 10 V C 2.549 178.644 176.094 0.002 0.000 1.051 10 V CA 1.963 64.264 62.300 0.002 0.000 1.048 10 V CB -0.610 31.214 31.823 0.002 0.000 0.666 10 V HN 0.669 nan 8.190 nan 0.000 0.456 11 Q N -0.256 119.545 119.800 0.002 0.000 2.046 11 Q HA -0.250 4.091 4.340 0.001 0.000 0.200 11 Q C 2.307 178.309 176.000 0.003 0.000 0.975 11 Q CA 1.859 57.664 55.803 0.003 0.000 0.836 11 Q CB -0.085 28.654 28.738 0.002 0.000 0.896 11 Q HN 0.712 nan 8.270 nan 0.000 0.428 12 Q N -0.410 119.391 119.800 0.002 0.000 2.050 12 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 12 Q C 2.243 178.244 176.000 0.003 0.000 0.980 12 Q CA 1.237 57.042 55.803 0.003 0.000 0.840 12 Q CB -0.014 28.726 28.738 0.002 0.000 0.898 12 Q HN 0.400 nan 8.270 nan 0.000 0.424 13 Q N 0.449 120.250 119.800 0.002 0.000 2.119 13 Q HA -0.083 4.257 4.340 0.001 0.000 0.201 13 Q C 1.644 177.646 176.000 0.003 0.000 0.972 13 Q CA 0.944 56.748 55.803 0.002 0.000 0.847 13 Q CB -0.209 28.530 28.738 0.001 0.000 0.903 13 Q HN 0.387 nan 8.270 nan 0.000 0.433 14 N N 0.940 119.643 118.700 0.003 0.000 2.188 14 N HA -0.090 4.650 4.740 0.001 0.000 0.184 14 N C 1.354 176.868 175.510 0.006 0.000 1.018 14 N CA 0.829 53.882 53.050 0.005 0.000 0.858 14 N CB -0.377 38.113 38.487 0.005 0.000 0.989 14 N HN 0.382 nan 8.380 nan 0.000 0.426 15 N N 0.382 119.086 118.700 0.006 0.000 2.142 15 N HA 0.005 4.746 4.740 0.001 0.000 0.186 15 N C 1.663 177.177 175.510 0.007 0.000 1.023 15 N CA 0.627 53.681 53.050 0.007 0.000 0.852 15 N CB 0.005 38.495 38.487 0.006 0.000 0.998 15 N HN 0.153 nan 8.380 nan 0.000 0.424 16 I N 1.018 121.591 120.570 0.005 0.000 2.226 16 I HA -0.255 3.916 4.170 0.001 0.000 0.245 16 I C 1.924 178.043 176.117 0.004 0.000 1.100 16 I CA 1.054 62.356 61.300 0.004 0.000 1.374 16 I CB -0.136 37.865 38.000 0.002 0.000 1.057 16 I HN 0.147 nan 8.210 nan 0.000 0.413 17 L N -0.156 121.069 121.223 0.003 0.000 2.093 17 L HA -0.163 4.177 4.340 0.001 0.000 0.208 17 L C 2.694 179.568 176.870 0.007 0.000 1.085 17 L CA 0.888 55.729 54.840 0.001 0.000 0.755 17 L CB -0.545 41.514 42.059 0.001 0.000 0.904 17 L HN 0.158 nan 8.230 nan 0.000 0.435 18 R N 0.265 120.773 120.500 0.013 0.000 2.092 18 R HA -0.044 4.296 4.340 0.001 0.000 0.231 18 R C 2.284 178.600 176.300 0.028 0.000 1.119 18 R CA 1.380 57.495 56.100 0.025 0.000 0.970 18 R CB -1.182 29.132 30.300 0.024 0.000 0.864 18 R HN 0.350 nan 8.270 nan 0.000 0.440 19 A N 1.016 123.847 122.820 0.019 0.000 1.898 19 A HA -0.100 4.221 4.320 0.001 0.000 0.216 19 A C 2.164 179.758 177.584 0.016 0.000 1.181 19 A CA 1.079 53.128 52.037 0.019 0.000 0.620 19 A CB -0.521 18.487 19.000 0.013 0.000 0.819 19 A HN 0.226 nan 8.150 nan 0.000 0.442 20 L N 0.230 121.457 121.223 0.005 0.000 2.046 20 L HA -0.148 4.193 4.340 0.001 0.000 0.208 20 L C 2.079 178.936 176.870 -0.022 0.000 1.077 20 L CA 2.478 57.314 54.840 -0.007 0.000 0.747 20 L CB -0.669 41.383 42.059 -0.012 0.000 0.896 20 L HN 0.522 nan 8.230 nan 0.000 0.432 21 E N -0.295 119.892 120.200 -0.021 0.000 2.077 21 E HA -0.197 4.154 4.350 0.001 0.000 0.193 21 E C 2.213 178.814 176.600 0.002 0.000 0.989 21 E CA 1.169 57.530 56.400 -0.065 0.000 0.800 21 E CB -0.360 29.328 29.700 -0.020 0.000 0.746 21 E HN 0.668 nan 8.360 nan 0.000 0.452 22 A N 0.810 123.689 122.820 0.098 0.000 1.902 22 A HA -0.190 4.131 4.320 0.001 0.000 0.217 22 A C 2.372 180.016 177.584 0.100 0.000 1.181 22 A CA 1.949 54.078 52.037 0.152 0.000 0.623 22 A CB -0.902 18.150 19.000 0.088 0.000 0.818 22 A HN 0.196 nan 8.150 nan 0.000 0.443 23 T N 0.036 114.617 114.554 0.044 0.000 2.821 23 T HA -0.163 4.187 4.350 0.001 0.000 0.267 23 T C 2.040 176.750 174.700 0.016 0.000 1.046 23 T CA 1.679 63.797 62.100 0.030 0.000 1.139 23 T CB -0.251 68.625 68.868 0.014 0.000 0.871 23 T HN 0.627 nan 8.240 nan 0.000 0.454 24 Q N -0.088 119.693 119.800 -0.031 0.000 2.084 24 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 24 Q C 2.350 178.320 176.000 -0.049 0.000 0.978 24 Q CA 1.173 56.932 55.803 -0.072 0.000 0.844 24 Q CB -0.185 28.461 28.738 -0.153 0.000 0.898 24 Q HN 0.597 nan 8.270 nan 0.000 0.426 25 H N -0.016 119.058 119.070 0.006 0.000 2.353 25 H HA -0.067 4.490 4.556 0.001 0.000 0.300 25 H C 2.056 177.390 175.328 0.011 0.000 1.090 25 H CA 1.507 57.557 56.048 0.004 0.000 1.327 25 H CB -0.183 29.577 29.762 -0.003 0.000 1.383 25 H HN 0.328 nan 8.280 nan 0.000 0.508 26 A N 0.546 123.454 122.820 0.146 0.000 1.902 26 A HA -0.099 4.222 4.320 0.001 0.000 0.217 26 A C 2.858 180.488 177.584 0.078 0.000 1.181 26 A CA 1.475 53.567 52.037 0.092 0.000 0.623 26 A CB -0.804 18.236 19.000 0.067 0.000 0.818 26 A HN 0.218 nan 8.150 nan 0.000 0.443 27 V N 0.067 120.017 119.914 0.061 0.000 2.343 27 V HA -0.248 3.872 4.120 0.001 0.000 0.247 27 V C 2.713 178.848 176.094 0.068 0.000 1.051 27 V CA 2.015 64.346 62.300 0.052 0.000 1.036 27 V CB -0.662 31.179 31.823 0.030 0.000 0.654 27 V HN 0.546 nan 8.190 nan 0.000 0.451 28 Q N -0.301 119.542 119.800 0.072 0.000 2.119 28 Q HA -0.062 4.279 4.340 0.001 0.000 0.201 28 Q C 2.414 178.486 176.000 0.121 0.000 0.972 28 Q CA 1.723 57.578 55.803 0.086 0.000 0.847 28 Q CB -0.590 28.194 28.738 0.075 0.000 0.903 28 Q HN 0.652 nan 8.270 nan 0.000 0.433 29 A N 0.728 123.618 122.820 0.116 0.000 1.898 29 A HA -0.102 4.218 4.320 0.001 0.000 0.216 29 A C 2.243 179.951 177.584 0.207 0.000 1.181 29 A CA 0.890 53.010 52.037 0.139 0.000 0.620 29 A CB -0.640 18.411 19.000 0.086 0.000 0.819 29 A HN 0.296 nan 8.150 nan 0.000 0.442 30 L N -0.582 120.726 121.223 0.142 0.000 2.083 30 L HA -0.152 4.188 4.340 0.001 0.000 0.209 30 L C 2.503 179.443 176.870 0.118 0.000 1.083 30 L CA 0.870 55.783 54.840 0.121 0.000 0.752 30 L CB -0.470 41.635 42.059 0.077 0.000 0.899 30 L HN 0.237 nan 8.230 nan 0.000 0.433 31 V N -1.034 118.951 119.914 0.119 0.000 2.332 31 V HA -0.321 3.800 4.120 0.001 0.000 0.248 31 V C 2.065 178.235 176.094 0.126 0.000 1.055 31 V CA 2.187 64.545 62.300 0.097 0.000 1.038 31 V CB -0.581 31.297 31.823 0.091 0.000 0.651 31 V HN 0.666 nan 8.190 nan 0.000 0.450 32 W N 1.170 122.477 121.300 0.012 0.000 2.381 32 W HA -0.035 4.626 4.660 0.000 0.000 0.301 32 W C 2.295 178.819 176.519 0.008 0.000 1.205 32 W CA 1.653 59.004 57.345 0.010 0.000 1.285 32 W CB -0.599 28.868 29.460 0.012 0.000 1.133 32 W HN 0.224 nan 8.180 nan 0.000 0.521 33 G N 0.105 109.006 108.800 0.167 0.000 2.408 33 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 33 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 33 G C 1.344 176.144 174.900 -0.166 0.000 1.150 33 G CA 1.475 46.532 45.100 -0.072 0.000 0.776 33 G HN 0.237 nan 8.290 nan 0.000 0.542 34 V N 0.730 120.597 119.914 -0.079 0.000 2.427 34 V HA -0.106 4.015 4.120 0.001 0.000 0.248 34 V C 2.646 178.660 176.094 -0.133 0.000 1.051 34 V CA 2.088 64.339 62.300 -0.081 0.000 1.048 34 V CB -0.250 31.555 31.823 -0.030 0.000 0.666 34 V HN 0.450 nan 8.190 nan 0.000 0.456 35 K N -0.283 120.014 120.400 -0.172 0.000 2.057 35 K HA -0.222 4.099 4.320 0.001 0.000 0.207 35 K C 2.271 178.712 176.600 -0.265 0.000 1.049 35 K CA 1.394 57.570 56.287 -0.185 0.000 0.931 35 K CB -0.060 32.332 32.500 -0.180 0.000 0.714 35 K HN 0.351 nan 8.250 nan 0.000 0.440 36 Q N 0.801 120.331 119.800 -0.450 0.000 2.084 36 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 36 Q C 2.276 178.122 176.000 -0.256 0.000 0.978 36 Q CA 1.184 56.721 55.803 -0.444 0.000 0.844 36 Q CB -0.319 27.985 28.738 -0.723 0.000 0.898 36 Q HN 0.377 nan 8.270 nan 0.000 0.426 37 L N 0.490 121.589 121.223 -0.207 0.000 2.056 37 L HA -0.214 4.127 4.340 0.001 0.000 0.207 37 L C 2.571 179.385 176.870 -0.094 0.000 1.078 37 L CA 1.156 55.923 54.840 -0.122 0.000 0.749 37 L CB -0.334 41.672 42.059 -0.089 0.000 0.901 37 L HN 0.266 nan 8.230 nan 0.000 0.433 38 Q N -0.530 119.213 119.800 -0.094 0.000 2.096 38 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 38 Q C 2.357 178.320 176.000 -0.063 0.000 0.982 38 Q CA 1.788 57.550 55.803 -0.067 0.000 0.850 38 Q CB -0.282 28.419 28.738 -0.063 0.000 0.901 38 Q HN 0.590 nan 8.270 nan 0.000 0.422 39 A N 0.965 123.736 122.820 -0.082 0.000 1.898 39 A HA -0.161 4.160 4.320 0.001 0.000 0.216 39 A C 1.973 179.525 177.584 -0.053 0.000 1.181 39 A CA 1.162 53.160 52.037 -0.065 0.000 0.620 39 A CB -0.294 18.658 19.000 -0.080 0.000 0.819 39 A HN 0.197 nan 8.150 nan 0.000 0.442 40 R N -0.698 119.763 120.500 -0.064 0.000 2.075 40 R HA -0.054 4.286 4.340 0.001 0.000 0.232 40 R C 2.007 178.289 176.300 -0.029 0.000 1.126 40 R CA 1.391 57.462 56.100 -0.047 0.000 0.963 40 R CB -0.492 29.774 30.300 -0.057 0.000 0.858 40 R HN 0.375 nan 8.270 nan 0.000 0.435 41 V N 1.249 121.145 119.914 -0.029 0.000 2.307 41 V HA -0.209 3.911 4.120 0.001 0.000 0.245 41 V C 2.146 178.236 176.094 -0.006 0.000 1.045 41 V CA 1.441 63.732 62.300 -0.015 0.000 1.024 41 V CB -0.415 31.397 31.823 -0.019 0.000 0.651 41 V HN 0.229 nan 8.190 nan 0.000 0.449 42 L N 0.866 122.082 121.223 -0.012 0.000 2.083 42 L HA -0.075 4.265 4.340 0.001 0.000 0.209 42 L C 2.400 179.276 176.870 0.010 0.000 1.083 42 L CA 2.282 57.120 54.840 -0.004 0.000 0.752 42 L CB -0.838 41.214 42.059 -0.011 0.000 0.899 42 L HN 0.226 nan 8.230 nan 0.000 0.433 43 A N -0.776 122.048 122.820 0.008 0.000 1.930 43 A HA -0.130 4.191 4.320 0.001 0.000 0.217 43 A C 2.253 179.873 177.584 0.059 0.000 1.175 43 A CA 1.760 53.813 52.037 0.026 0.000 0.627 43 A CB -0.757 18.247 19.000 0.006 0.000 0.815 43 A HN 0.486 nan 8.150 nan 0.000 0.443 44 L N -0.761 120.491 121.223 0.048 0.000 2.056 44 L HA -0.194 4.146 4.340 0.001 0.000 0.207 44 L C 2.611 179.540 176.870 0.099 0.000 1.078 44 L CA 1.643 56.534 54.840 0.084 0.000 0.749 44 L CB -0.494 41.595 42.059 0.049 0.000 0.901 44 L HN 0.464 nan 8.230 nan 0.000 0.433 45 E N -0.276 119.955 120.200 0.051 0.000 2.072 45 E HA -0.199 4.152 4.350 0.001 0.000 0.191 45 E C 2.332 178.947 176.600 0.026 0.000 0.985 45 E CA 0.911 57.328 56.400 0.029 0.000 0.801 45 E CB -0.014 29.692 29.700 0.011 0.000 0.750 45 E HN 0.393 nan 8.360 nan 0.000 0.452 46 R N -0.244 120.280 120.500 0.039 0.000 2.115 46 R HA -0.139 4.202 4.340 0.001 0.000 0.230 46 R C 2.279 178.606 176.300 0.045 0.000 1.111 46 R CA 1.177 57.296 56.100 0.031 0.000 0.976 46 R CB -0.305 30.017 30.300 0.036 0.000 0.870 46 R HN 0.260 nan 8.270 nan 0.000 0.445 47 Y N 1.526 121.820 120.300 -0.009 0.000 2.163 47 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 47 Y C 1.981 177.877 175.900 -0.007 0.000 1.136 47 Y CA 1.244 59.339 58.100 -0.007 0.000 1.147 47 Y CB -0.131 38.324 38.460 -0.008 0.000 0.987 47 Y HN -0.135 nan 8.280 nan 0.000 0.509 48 I N 1.004 121.465 120.570 -0.182 0.000 2.335 48 I HA -0.222 3.949 4.170 0.001 0.000 0.251 48 I C 1.138 177.125 176.117 -0.215 0.000 1.129 48 I CA 1.211 62.369 61.300 -0.237 0.000 1.402 48 I CB -1.261 36.715 38.000 -0.040 0.000 1.069 48 I HN 0.238 nan 8.210 nan 0.000 0.424 49 K N 0.000 120.315 120.400 -0.141 0.000 0.000 49 K HA 0.000 4.321 4.320 0.001 0.000 0.000 49 K CA 0.000 56.224 56.287 -0.105 0.000 0.000 49 K CB 0.000 32.465 32.500 -0.058 0.000 0.000 49 K HN 0.000 nan 8.250 nan 0.000 0.000