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 3ms1_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.098 122.504 120.400 0.010 0.000 2.430 2 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 2 K C -0.404 176.207 176.600 0.020 0.000 1.063 2 K CA -0.151 56.141 56.287 0.009 0.000 1.071 2 K CB 0.157 32.659 32.500 0.002 0.000 0.899 2 K HN 0.345 nan 8.250 nan 0.000 0.473 3 R N 1.026 121.543 120.500 0.028 0.000 2.543 3 R HA 0.032 4.372 4.340 -0.000 0.000 0.268 3 R C 1.549 177.892 176.300 0.072 0.000 1.067 3 R CA -0.270 55.862 56.100 0.054 0.000 1.142 3 R CB 0.678 31.022 30.300 0.074 0.000 1.110 3 R HN 0.673 nan 8.270 nan 0.000 0.549 4 T N -0.101 114.515 114.554 0.104 0.000 3.007 4 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 4 T C 0.114 174.952 174.700 0.231 0.000 1.107 4 T CA 0.686 62.865 62.100 0.132 0.000 1.118 4 T CB 0.067 69.006 68.868 0.118 0.000 0.889 4 T HN 0.535 nan 8.240 nan 0.000 0.506 5 W N 2.564 123.867 121.300 0.005 0.000 2.394 5 W HA 0.398 5.058 4.660 0.000 0.000 0.312 5 W C -1.292 175.231 176.519 0.007 0.000 0.981 5 W CA -0.953 56.395 57.345 0.005 0.000 1.519 5 W CB 0.683 30.143 29.460 0.000 0.000 1.304 5 W HN 0.048 nan 8.180 nan 0.000 0.412 6 Q N 5.503 125.005 119.800 -0.497 0.000 2.466 6 Q HA 0.276 4.616 4.340 -0.000 0.000 0.242 6 Q C -2.019 173.456 176.000 -0.874 0.000 1.046 6 Q CA -1.673 53.798 55.803 -0.554 0.000 0.841 6 Q CB 1.169 29.748 28.738 -0.265 0.000 1.193 6 Q HN 0.300 nan 8.270 nan 0.000 0.508 7 P HA 0.068 nan 4.420 nan 0.000 0.268 7 P C -0.487 176.555 177.300 -0.430 0.000 1.208 7 P CA 0.067 62.596 63.100 -0.951 0.000 0.777 7 P CB 0.527 31.960 31.700 -0.445 0.000 0.875 8 N N 0.110 118.652 118.700 -0.263 0.000 2.648 8 N HA 0.128 4.868 4.740 -0.000 0.000 0.272 8 N C 0.697 176.195 175.510 -0.019 0.000 1.118 8 N CA -0.598 52.384 53.050 -0.114 0.000 0.973 8 N CB 0.855 39.276 38.487 -0.109 0.000 1.565 8 N HN 0.047 nan 8.380 nan 0.000 0.542 9 R N 1.505 122.008 120.500 0.005 0.000 2.080 9 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 9 R C 1.932 178.261 176.300 0.048 0.000 1.137 9 R CA 1.453 57.578 56.100 0.042 0.000 0.943 9 R CB -0.136 30.184 30.300 0.034 0.000 0.846 9 R HN 0.547 nan 8.270 nan 0.000 0.431 10 R N 1.256 121.773 120.500 0.028 0.000 2.083 10 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 10 R C 2.211 178.535 176.300 0.040 0.000 1.137 10 R CA 2.028 58.145 56.100 0.029 0.000 0.951 10 R CB -0.111 30.197 30.300 0.013 0.000 0.851 10 R HN -0.082 nan 8.270 nan 0.000 0.434 11 K N 0.654 121.074 120.400 0.035 0.000 2.009 11 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 11 K C 2.095 178.759 176.600 0.106 0.000 1.049 11 K CA 2.114 58.430 56.287 0.048 0.000 0.929 11 K CB -0.362 32.157 32.500 0.032 0.000 0.714 11 K HN 0.116 nan 8.250 nan 0.000 0.440 12 R N -0.321 120.273 120.500 0.157 0.000 2.097 12 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 12 R C 2.140 178.575 176.300 0.225 0.000 1.135 12 R CA 2.003 58.263 56.100 0.266 0.000 0.934 12 R CB -0.752 29.688 30.300 0.233 0.000 0.846 12 R HN 0.342 nan 8.270 nan 0.000 0.431 13 A N -0.024 122.882 122.820 0.143 0.000 2.067 13 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 13 A C 1.962 179.600 177.584 0.091 0.000 1.158 13 A CA 1.422 53.531 52.037 0.120 0.000 0.661 13 A CB -0.270 18.785 19.000 0.091 0.000 0.801 13 A HN 0.343 nan 8.150 nan 0.000 0.452 14 K N -0.807 119.631 120.400 0.063 0.000 2.379 14 K HA -0.016 4.304 4.320 -0.000 0.000 0.194 14 K C 1.391 177.979 176.600 -0.020 0.000 1.031 14 K CA 1.253 57.556 56.287 0.026 0.000 1.037 14 K CB 0.157 32.668 32.500 0.019 0.000 0.824 14 K HN 0.584 nan 8.250 nan 0.000 0.516 15 T N -3.544 110.971 114.554 -0.064 0.000 3.043 15 T HA 0.145 4.495 4.350 -0.000 0.000 0.272 15 T C 0.768 175.179 174.700 -0.481 0.000 0.990 15 T CA -0.329 61.619 62.100 -0.253 0.000 0.897 15 T CB 0.144 68.823 68.868 -0.315 0.000 1.111 15 T HN 0.117 nan 8.240 nan 0.000 0.529 16 H N -0.068 119.031 119.070 0.049 0.000 3.540 16 H HA 0.386 4.942 4.556 -0.000 0.000 0.259 16 H C 1.258 176.620 175.328 0.055 0.000 1.197 16 H CA -0.302 55.773 56.048 0.046 0.000 1.136 16 H CB 0.591 30.388 29.762 0.058 0.000 1.605 16 H HN 0.476 nan 8.280 nan 0.000 0.657 17 G N 0.100 108.986 108.800 0.144 0.000 2.636 17 G HA2 0.053 4.013 3.960 -0.000 0.000 0.246 17 G HA3 0.053 4.013 3.960 -0.000 0.000 0.246 17 G C 0.707 175.699 174.900 0.154 0.000 1.216 17 G CA -0.394 44.797 45.100 0.152 0.000 0.854 17 G HN 0.252 nan 8.290 nan 0.000 0.572 18 F N 0.454 120.433 119.950 0.048 0.000 2.161 18 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 18 F C 2.695 178.511 175.800 0.027 0.000 1.089 18 F CA 1.386 59.408 58.000 0.037 0.000 1.282 18 F CB 0.245 39.264 39.000 0.033 0.000 1.010 18 F HN 0.294 nan 8.300 nan 0.000 0.485 19 R N 0.657 121.328 120.500 0.285 0.000 2.075 19 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 19 R C 2.367 178.695 176.300 0.047 0.000 1.126 19 R CA 1.329 57.535 56.100 0.178 0.000 0.963 19 R CB -1.294 29.092 30.300 0.144 0.000 0.858 19 R HN 0.412 nan 8.270 nan 0.000 0.435 20 A N 1.019 123.855 122.820 0.027 0.000 1.930 20 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 20 A C 2.154 179.707 177.584 -0.052 0.000 1.175 20 A CA 0.859 52.888 52.037 -0.014 0.000 0.627 20 A CB -0.254 18.734 19.000 -0.020 0.000 0.815 20 A HN 0.112 nan 8.150 nan 0.000 0.443 21 R N -0.803 119.647 120.500 -0.083 0.000 2.081 21 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 21 R C 1.955 178.155 176.300 -0.166 0.000 1.131 21 R CA 1.340 57.362 56.100 -0.129 0.000 0.960 21 R CB -0.590 29.603 30.300 -0.179 0.000 0.856 21 R HN 0.463 nan 8.270 nan 0.000 0.436 22 M N -0.059 119.405 119.600 -0.226 0.000 2.394 22 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 22 M C 2.127 178.375 176.300 -0.086 0.000 1.073 22 M CA 0.955 56.141 55.300 -0.191 0.000 1.111 22 M CB -0.660 31.817 32.600 -0.206 0.000 1.401 22 M HN 0.111 nan 8.290 nan 0.000 0.448 23 R N -0.297 120.167 120.500 -0.060 0.000 2.070 23 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 23 R C 0.843 177.123 176.300 -0.033 0.000 1.137 23 R CA 1.214 57.295 56.100 -0.032 0.000 0.945 23 R CB -0.158 30.130 30.300 -0.021 0.000 0.845 23 R HN 0.204 nan 8.270 nan 0.000 0.430 24 T N 0.664 115.193 114.554 -0.040 0.000 2.889 24 T HA 0.192 4.542 4.350 -0.000 0.000 0.291 24 T C -1.799 172.879 174.700 -0.036 0.000 0.995 24 T CA -2.157 59.923 62.100 -0.034 0.000 1.092 24 T CB 1.543 70.392 68.868 -0.032 0.000 0.954 24 T HN 0.125 nan 8.240 nan 0.000 0.506 25 P HA 0.026 nan 4.420 nan 0.000 0.218 25 P C 1.435 178.719 177.300 -0.026 0.000 1.149 25 P CA 1.039 64.124 63.100 -0.025 0.000 0.817 25 P CB -0.159 31.531 31.700 -0.017 0.000 0.785 26 G N -0.093 108.693 108.800 -0.024 0.000 2.430 26 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 26 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 26 G C 1.807 176.690 174.900 -0.028 0.000 1.146 26 G CA 0.730 45.817 45.100 -0.022 0.000 0.793 26 G HN 0.363 nan 8.290 nan 0.000 0.537 27 G N 0.887 109.664 108.800 -0.038 0.000 2.404 27 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 27 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 27 G C 1.900 176.756 174.900 -0.073 0.000 1.174 27 G CA 0.552 45.621 45.100 -0.052 0.000 0.780 27 G HN 0.423 nan 8.290 nan 0.000 0.537 28 R N 0.102 120.554 120.500 -0.079 0.000 2.120 28 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 28 R C 2.475 178.739 176.300 -0.060 0.000 1.123 28 R CA 0.907 56.952 56.100 -0.091 0.000 0.975 28 R CB -0.199 30.056 30.300 -0.074 0.000 0.866 28 R HN 0.119 nan 8.270 nan 0.000 0.446 29 K N 0.884 121.259 120.400 -0.041 0.000 2.103 29 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 29 K C 2.001 178.587 176.600 -0.024 0.000 1.048 29 K CA 1.213 57.484 56.287 -0.026 0.000 0.930 29 K CB -0.175 32.313 32.500 -0.019 0.000 0.716 29 K HN 0.073 nan 8.250 nan 0.000 0.444 30 V N 1.740 121.637 119.914 -0.029 0.000 2.490 30 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 30 V C 2.450 178.530 176.094 -0.022 0.000 1.061 30 V CA 1.092 63.380 62.300 -0.021 0.000 1.064 30 V CB -0.380 31.433 31.823 -0.018 0.000 0.670 30 V HN 0.198 nan 8.190 nan 0.000 0.461 31 L N 0.309 121.506 121.223 -0.045 0.000 2.017 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 31 L C 2.467 179.332 176.870 -0.007 0.000 1.073 31 L CA 2.287 57.104 54.840 -0.039 0.000 0.745 31 L CB -1.272 40.731 42.059 -0.094 0.000 0.894 31 L HN 0.438 nan 8.230 nan 0.000 0.432 32 K N 0.069 120.462 120.400 -0.011 0.000 2.009 32 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 32 K C 2.239 178.844 176.600 0.008 0.000 1.049 32 K CA 1.488 57.776 56.287 0.002 0.000 0.929 32 K CB 0.009 32.508 32.500 -0.002 0.000 0.714 32 K HN 0.187 nan 8.250 nan 0.000 0.440 33 R N 0.023 120.525 120.500 0.003 0.000 2.082 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 33 R C 2.508 178.816 176.300 0.013 0.000 1.136 33 R CA 1.298 57.401 56.100 0.006 0.000 0.935 33 R CB -0.426 29.874 30.300 0.000 0.000 0.842 33 R HN 0.147 nan 8.270 nan 0.000 0.430 34 R N 0.873 121.382 120.500 0.015 0.000 2.096 34 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 34 R C 2.214 178.540 176.300 0.044 0.000 1.139 34 R CA 1.445 57.561 56.100 0.027 0.000 0.952 34 R CB -0.611 29.708 30.300 0.032 0.000 0.854 34 R HN 0.294 nan 8.270 nan 0.000 0.436 35 R N 0.282 120.809 120.500 0.045 0.000 2.075 35 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 35 R C 2.374 178.703 176.300 0.048 0.000 1.126 35 R CA 1.513 57.646 56.100 0.056 0.000 0.963 35 R CB -0.187 30.144 30.300 0.052 0.000 0.858 35 R HN 0.353 nan 8.270 nan 0.000 0.435 36 Q N 0.825 120.645 119.800 0.034 0.000 2.119 36 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 36 Q C 1.988 178.005 176.000 0.029 0.000 0.972 36 Q CA 1.603 57.423 55.803 0.028 0.000 0.847 36 Q CB 0.059 28.808 28.738 0.018 0.000 0.903 36 Q HN 0.134 nan 8.270 nan 0.000 0.433 37 K N -0.872 119.544 120.400 0.026 0.000 2.097 37 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 37 K C 0.605 177.227 176.600 0.036 0.000 1.050 37 K CA 1.269 57.568 56.287 0.021 0.000 0.938 37 K CB -0.035 32.470 32.500 0.008 0.000 0.718 37 K HN 0.418 nan 8.250 nan 0.000 0.442 38 G N 1.426 110.263 108.800 0.061 0.000 2.173 38 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.174 38 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.174 38 G C -0.620 174.368 174.900 0.146 0.000 1.025 38 G CA -0.392 44.772 45.100 0.107 0.000 0.706 38 G HN 0.112 nan 8.290 nan 0.000 0.499 39 R N -0.848 119.715 120.500 0.105 0.000 2.679 39 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 39 R C 1.014 177.484 176.300 0.283 0.000 1.044 39 R CA -0.425 55.736 56.100 0.102 0.000 1.105 39 R CB 0.211 30.547 30.300 0.059 0.000 0.989 39 R HN 0.334 nan 8.270 nan 0.000 0.447 40 W N 1.525 122.831 121.300 0.010 0.000 2.800 40 W HA 0.068 4.728 4.660 -0.000 0.000 0.249 40 W C 0.329 176.859 176.519 0.018 0.000 1.294 40 W CA 0.187 57.539 57.345 0.012 0.000 1.402 40 W CB 0.032 29.495 29.460 0.006 0.000 1.126 40 W HN 0.216 nan 8.180 nan 0.000 0.652 41 R N 0.627 121.264 120.500 0.229 0.000 2.545 41 R HA 0.209 4.549 4.340 -0.000 0.000 0.289 41 R C 0.820 177.190 176.300 0.118 0.000 1.327 41 R CA -0.327 55.864 56.100 0.151 0.000 1.040 41 R CB 0.712 31.087 30.300 0.124 0.000 1.176 41 R HN -0.076 nan 8.270 nan 0.000 0.518 42 L N 0.293 121.595 121.223 0.131 0.000 2.353 42 L HA -0.035 4.305 4.340 -0.000 0.000 0.220 42 L C 0.907 177.847 176.870 0.117 0.000 1.133 42 L CA 1.233 56.146 54.840 0.122 0.000 0.798 42 L CB -0.174 41.981 42.059 0.160 0.000 0.922 42 L HN 0.474 nan 8.230 nan 0.000 0.445 43 T N -1.182 113.449 114.554 0.129 0.000 2.982 43 T HA 0.405 4.755 4.350 -0.000 0.000 0.321 43 T C -2.625 172.134 174.700 0.099 0.000 1.229 43 T CA -1.233 60.942 62.100 0.124 0.000 1.044 43 T CB 1.815 70.794 68.868 0.186 0.000 1.184 43 T HN -0.271 nan 8.240 nan 0.000 0.477 44 P HA 0.352 nan 4.420 nan 0.000 0.261 44 P C -0.741 176.604 177.300 0.074 0.000 1.173 44 P CA -0.123 63.008 63.100 0.052 0.000 0.760 44 P CB 0.219 31.936 31.700 0.028 0.000 0.783 45 A N 2.948 125.806 122.820 0.063 0.000 2.351 45 A HA 0.484 4.804 4.320 -0.000 0.000 0.257 45 A C -0.392 177.234 177.584 0.070 0.000 1.087 45 A CA -0.134 51.941 52.037 0.065 0.000 0.798 45 A CB 0.435 19.469 19.000 0.056 0.000 1.033 45 A HN 0.381 nan 8.150 nan 0.000 0.488 46 V N 3.065 123.018 119.914 0.064 0.000 2.577 46 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 46 V C -0.134 175.989 176.094 0.048 0.000 1.052 46 V CA -0.467 61.871 62.300 0.065 0.000 0.891 46 V CB 1.478 33.345 31.823 0.072 0.000 1.017 46 V HN 0.918 nan 8.190 nan 0.000 0.436 47 R N 3.949 124.475 120.500 0.045 0.000 3.171 47 R HA 0.624 4.964 4.340 -0.000 0.000 0.241 47 R C -0.190 176.127 176.300 0.028 0.000 1.421 47 R CA -0.189 55.931 56.100 0.033 0.000 1.444 47 R CB 0.624 30.943 30.300 0.032 0.000 1.247 47 R HN 0.720 nan 8.270 nan 0.000 0.636 48 K N 0.000 120.415 120.400 0.026 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.299 56.287 0.020 0.000 0.838 48 K CB 0.000 32.512 32.500 0.020 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543