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 3a0h_1_F DATA FIRST_RESID 11 DATA SEQUENCE VSYPIFTVRW VAVHTLAVPT IFFLGAIAAM QFIQR 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 175.850 176.094 -0.407 0.000 1.182 11 V CA 0.000 62.090 62.300 -0.350 0.000 1.235 11 V CB 0.000 31.608 31.823 -0.359 0.000 1.184 12 S N -0.031 115.407 115.700 -0.436 0.000 2.279 12 S HA 0.590 5.060 4.470 -0.000 0.000 0.176 12 S C -1.481 173.022 174.600 -0.162 0.000 1.554 12 S CA -0.299 57.744 58.200 -0.261 0.000 1.242 12 S CB -0.126 63.002 63.200 -0.119 0.000 1.163 12 S HN 0.485 nan 8.310 nan 0.000 0.449 13 Y N 3.151 123.451 120.300 -0.001 0.000 2.365 13 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 13 Y C -1.277 174.620 175.900 -0.005 0.000 1.016 13 Y CA -2.088 56.014 58.100 0.002 0.000 1.196 13 Y CB 0.177 38.644 38.460 0.011 0.000 1.167 13 Y HN 0.478 nan 8.280 nan 0.000 0.509 14 P HA -0.129 nan 4.420 nan 0.000 0.272 14 P C 0.778 178.103 177.300 0.040 0.000 1.225 14 P CA 0.288 63.427 63.100 0.066 0.000 0.800 14 P CB 0.681 32.418 31.700 0.062 0.000 0.894 15 I N -4.138 116.430 120.570 -0.003 0.000 3.645 15 I HA 0.206 4.375 4.170 -0.000 0.000 0.300 15 I C 0.266 176.197 176.117 -0.310 0.000 1.260 15 I CA 0.472 61.708 61.300 -0.107 0.000 1.365 15 I CB -0.057 37.897 38.000 -0.078 0.000 1.077 15 I HN -0.046 nan 8.210 nan 0.000 0.439 16 F N 4.104 123.791 119.950 -0.438 0.000 2.395 16 F HA 0.355 4.882 4.527 -0.000 0.000 0.347 16 F C 0.566 176.299 175.800 -0.112 0.000 1.157 16 F CA -1.114 56.612 58.000 -0.456 0.000 1.272 16 F CB -0.056 38.742 39.000 -0.337 0.000 1.607 16 F HN 0.003 nan 8.300 nan 0.000 0.571 17 T N -1.917 112.682 114.554 0.074 0.000 2.928 17 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 17 T C 1.475 176.300 174.700 0.208 0.000 1.008 17 T CA -0.808 61.381 62.100 0.149 0.000 1.057 17 T CB 1.925 70.872 68.868 0.132 0.000 1.018 17 T HN 0.080 nan 8.240 nan 0.000 0.493 18 V N 1.793 121.787 119.914 0.133 0.000 2.215 18 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 18 V C 2.987 179.145 176.094 0.107 0.000 1.054 18 V CA 2.252 64.615 62.300 0.105 0.000 1.012 18 V CB -1.010 30.849 31.823 0.061 0.000 0.639 18 V HN 1.012 nan 8.190 nan 0.000 0.448 19 R N -0.840 119.715 120.500 0.091 0.000 2.165 19 R HA -0.312 4.028 4.340 -0.000 0.000 0.254 19 R C 2.150 178.511 176.300 0.102 0.000 1.153 19 R CA 2.978 59.125 56.100 0.078 0.000 0.971 19 R CB -0.809 29.538 30.300 0.078 0.000 0.878 19 R HN 0.713 nan 8.270 nan 0.000 0.449 20 W N 1.034 122.308 121.300 -0.044 0.000 2.381 20 W HA -0.149 4.511 4.660 -0.000 0.000 0.301 20 W C 2.074 178.533 176.519 -0.101 0.000 1.205 20 W CA 1.622 58.920 57.345 -0.079 0.000 1.285 20 W CB -0.346 29.011 29.460 -0.172 0.000 1.133 20 W HN -0.079 nan 8.180 nan 0.000 0.521 21 V N 1.988 121.863 119.914 -0.066 0.000 2.278 21 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 21 V C 2.500 178.365 176.094 -0.381 0.000 1.062 21 V CA 2.309 64.397 62.300 -0.353 0.000 1.038 21 V CB -2.154 29.664 31.823 -0.009 0.000 0.646 21 V HN 0.381 nan 8.190 nan 0.000 0.447 22 A N 0.412 123.114 122.820 -0.197 0.000 1.824 22 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 22 A C 2.290 179.761 177.584 -0.188 0.000 1.209 22 A CA 2.178 54.129 52.037 -0.144 0.000 0.614 22 A CB -1.111 17.845 19.000 -0.073 0.000 0.852 22 A HN 0.357 nan 8.150 nan 0.000 0.447 23 V N -0.068 119.749 119.914 -0.163 0.000 2.571 23 V HA -0.360 3.760 4.120 -0.000 0.000 0.264 23 V C 2.255 178.216 176.094 -0.221 0.000 1.121 23 V CA 2.755 64.970 62.300 -0.141 0.000 1.127 23 V CB -1.420 30.364 31.823 -0.066 0.000 0.695 23 V HN 0.713 nan 8.190 nan 0.000 0.477 24 H N 0.327 119.066 119.070 -0.552 0.000 2.361 24 H HA -0.025 4.531 4.556 -0.000 0.000 0.308 24 H C 2.559 177.690 175.328 -0.328 0.000 1.053 24 H CA 1.800 57.505 56.048 -0.571 0.000 1.377 24 H CB -0.564 28.524 29.762 -1.123 0.000 1.434 24 H HN 0.588 nan 8.280 nan 0.000 0.548 25 T N -0.489 113.950 114.554 -0.192 0.000 2.792 25 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 25 T C 1.883 176.538 174.700 -0.075 0.000 1.059 25 T CA 1.714 63.750 62.100 -0.108 0.000 1.136 25 T CB -0.522 68.296 68.868 -0.084 0.000 0.846 25 T HN 0.208 nan 8.240 nan 0.000 0.489 26 L N 0.688 121.850 121.223 -0.102 0.000 2.116 26 L HA 0.296 4.636 4.340 -0.000 0.000 0.200 26 L C 3.395 180.221 176.870 -0.072 0.000 1.084 26 L CA 0.911 55.711 54.840 -0.066 0.000 0.766 26 L CB -1.069 40.948 42.059 -0.071 0.000 0.930 26 L HN 0.317 nan 8.230 nan 0.000 0.453 27 A N 0.082 122.810 122.820 -0.153 0.000 2.032 27 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 27 A C 2.250 179.748 177.584 -0.144 0.000 1.165 27 A CA 1.785 53.722 52.037 -0.168 0.000 0.645 27 A CB -0.784 18.051 19.000 -0.275 0.000 0.807 27 A HN 0.245 nan 8.150 nan 0.000 0.453 28 V N -0.069 119.751 119.914 -0.157 0.000 2.273 28 V HA -0.110 4.010 4.120 -0.000 0.000 0.242 28 V C 0.032 176.163 176.094 0.061 0.000 1.035 28 V CA 1.991 64.250 62.300 -0.068 0.000 1.013 28 V CB -1.757 30.033 31.823 -0.054 0.000 0.652 28 V HN 0.320 nan 8.190 nan 0.000 0.452 29 P HA -0.138 nan 4.420 nan 0.000 0.213 29 P C 1.852 179.330 177.300 0.296 0.000 1.170 29 P CA 2.125 65.341 63.100 0.193 0.000 0.898 29 P CB -0.329 31.529 31.700 0.264 0.000 0.787 30 T N 0.255 114.965 114.554 0.258 0.000 2.602 30 T HA -0.232 4.118 4.350 -0.000 0.000 0.264 30 T C 1.658 176.476 174.700 0.197 0.000 1.085 30 T CA 1.725 63.950 62.100 0.208 0.000 1.164 30 T CB -1.060 67.852 68.868 0.073 0.000 0.860 30 T HN -0.006 nan 8.240 nan 0.000 0.442 31 I N 0.332 120.981 120.570 0.131 0.000 2.493 31 I HA -0.052 4.117 4.170 -0.000 0.000 0.254 31 I C 2.128 178.352 176.117 0.177 0.000 1.160 31 I CA 0.928 62.297 61.300 0.115 0.000 1.445 31 I CB -1.182 36.852 38.000 0.058 0.000 1.086 31 I HN 0.207 nan 8.210 nan 0.000 0.433 32 F N 1.910 121.837 119.950 -0.037 0.000 2.113 32 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 32 F C 2.292 178.005 175.800 -0.144 0.000 1.103 32 F CA 1.239 59.156 58.000 -0.138 0.000 1.248 32 F CB -1.037 37.804 39.000 -0.266 0.000 0.999 32 F HN -0.060 nan 8.300 nan 0.000 0.475 33 F N -0.033 119.956 119.950 0.065 0.000 2.060 33 F HA -0.208 4.319 4.527 -0.000 0.000 0.295 33 F C 2.528 178.334 175.800 0.011 0.000 1.120 33 F CA 0.852 58.805 58.000 -0.079 0.000 1.205 33 F CB -0.783 38.145 39.000 -0.120 0.000 0.986 33 F HN -0.142 nan 8.300 nan 0.000 0.470 34 L N 0.157 121.518 121.223 0.230 0.000 2.089 34 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 34 L C 2.498 179.443 176.870 0.125 0.000 1.079 34 L CA 2.146 57.069 54.840 0.138 0.000 0.758 34 L CB -1.950 40.171 42.059 0.103 0.000 0.891 34 L HN 0.308 nan 8.230 nan 0.000 0.433 35 G N -1.396 107.491 108.800 0.145 0.000 2.403 35 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 35 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 35 G C 1.770 176.754 174.900 0.139 0.000 1.154 35 G CA 0.716 45.895 45.100 0.131 0.000 0.784 35 G HN 0.490 nan 8.290 nan 0.000 0.538 36 A N 1.014 123.929 122.820 0.159 0.000 1.883 36 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 36 A C 2.386 180.035 177.584 0.108 0.000 1.186 36 A CA 1.519 53.634 52.037 0.129 0.000 0.624 36 A CB -0.412 18.631 19.000 0.070 0.000 0.822 36 A HN 0.370 nan 8.150 nan 0.000 0.444 37 I N -0.172 120.461 120.570 0.105 0.000 2.163 37 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 37 I C 2.921 179.073 176.117 0.058 0.000 1.081 37 I CA 1.128 62.469 61.300 0.069 0.000 1.353 37 I CB -0.436 37.598 38.000 0.057 0.000 1.054 37 I HN 0.308 nan 8.210 nan 0.000 0.407 38 A N 0.748 123.615 122.820 0.079 0.000 2.032 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 38 A C 2.483 180.174 177.584 0.178 0.000 1.165 38 A CA 1.981 54.075 52.037 0.097 0.000 0.645 38 A CB -0.814 18.256 19.000 0.118 0.000 0.807 38 A HN 0.474 nan 8.150 nan 0.000 0.453 39 A N -0.359 122.562 122.820 0.167 0.000 1.872 39 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 39 A C 2.218 179.934 177.584 0.219 0.000 1.187 39 A CA 1.600 53.764 52.037 0.212 0.000 0.614 39 A CB -0.532 18.553 19.000 0.142 0.000 0.826 39 A HN 0.527 nan 8.150 nan 0.000 0.442 40 M N -0.699 118.968 119.600 0.111 0.000 2.149 40 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 40 M C 1.866 178.160 176.300 -0.010 0.000 1.064 40 M CA 1.196 56.534 55.300 0.062 0.000 1.102 40 M CB -0.643 31.972 32.600 0.026 0.000 1.369 40 M HN 0.302 nan 8.290 nan 0.000 0.408 41 Q N -0.166 119.543 119.800 -0.151 0.000 2.490 41 Q HA -0.199 4.141 4.340 -0.000 0.000 0.218 41 Q C 1.112 176.650 176.000 -0.770 0.000 0.995 41 Q CA 1.709 57.203 55.803 -0.515 0.000 0.920 41 Q CB -0.587 27.670 28.738 -0.801 0.000 0.925 41 Q HN 0.634 nan 8.270 nan 0.000 0.469 42 F N -1.588 118.369 119.950 0.012 0.000 2.831 42 F HA 0.235 4.762 4.527 -0.000 0.000 0.334 42 F C 0.875 176.681 175.800 0.009 0.000 1.071 42 F CA -0.577 57.429 58.000 0.010 0.000 1.172 42 F CB 0.100 39.106 39.000 0.010 0.000 1.054 42 F HN -0.135 nan 8.300 nan 0.000 0.572 43 I N 3.522 124.178 120.570 0.143 0.000 3.349 43 I HA -0.117 4.053 4.170 -0.000 0.000 0.324 43 I C 0.900 177.053 176.117 0.060 0.000 1.103 43 I CA 0.036 61.392 61.300 0.092 0.000 2.716 43 I CB -1.373 36.663 38.000 0.060 0.000 1.772 43 I HN 0.328 nan 8.210 nan 0.000 1.271 44 Q N 3.327 123.169 119.800 0.071 0.000 2.677 44 Q HA 0.360 4.700 4.340 -0.000 0.000 0.187 44 Q C 0.625 176.646 176.000 0.035 0.000 1.146 44 Q CA -0.897 54.934 55.803 0.047 0.000 1.224 44 Q CB 0.313 29.084 28.738 0.054 0.000 1.268 44 Q HN 0.445 nan 8.270 nan 0.000 0.674 45 R N 0.000 120.516 120.500 0.026 0.000 0.000 45 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 45 R CA 0.000 56.112 56.100 0.020 0.000 0.000 45 R CB 0.000 30.313 30.300 0.021 0.000 0.000 45 R HN 0.000 nan 8.270 nan 0.000 0.000