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 3m91_1_A DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQ 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.616 174.600 0.026 0.000 1.055 52 S CA 0.000 58.210 58.200 0.017 0.000 1.107 52 S CB 0.000 63.208 63.200 0.013 0.000 0.593 53 A N 1.914 124.749 122.820 0.026 0.000 1.908 53 A HA -0.083 4.237 4.320 0.000 0.000 0.218 53 A C 1.853 179.472 177.584 0.058 0.000 1.181 53 A CA 2.245 54.306 52.037 0.040 0.000 0.627 53 A CB -0.702 18.314 19.000 0.027 0.000 0.818 53 A HN 0.556 nan 8.150 nan 0.000 0.445 54 R N -0.766 119.754 120.500 0.033 0.000 2.148 54 R HA -0.107 4.233 4.340 0.000 0.000 0.223 54 R C 1.214 177.548 176.300 0.056 0.000 1.088 54 R CA 1.466 57.586 56.100 0.032 0.000 0.985 54 R CB -0.163 30.139 30.300 0.003 0.000 0.880 54 R HN 0.467 nan 8.270 nan 0.000 0.451 55 D N 0.478 120.904 120.400 0.044 0.000 2.091 55 D HA -0.113 4.527 4.640 0.000 0.000 0.199 55 D C 1.894 178.223 176.300 0.049 0.000 0.980 55 D CA 0.816 54.840 54.000 0.039 0.000 0.831 55 D CB -0.100 40.715 40.800 0.025 0.000 0.987 55 D HN 0.119 nan 8.370 nan 0.000 0.460 56 I N 1.249 121.849 120.570 0.049 0.000 2.185 56 I HA -0.283 3.887 4.170 0.000 0.000 0.246 56 I C 2.303 178.450 176.117 0.049 0.000 1.088 56 I CA 1.478 62.801 61.300 0.039 0.000 1.347 56 I CB -1.078 36.943 38.000 0.035 0.000 1.041 56 I HN 0.238 nan 8.210 nan 0.000 0.415 57 H N 0.964 120.034 119.070 -0.000 0.000 2.389 57 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 57 H C 2.146 177.474 175.328 -0.000 0.000 1.081 57 H CA 1.495 57.543 56.048 -0.000 0.000 1.345 57 H CB 0.336 30.098 29.762 -0.000 0.000 1.393 57 H HN 0.477 nan 8.280 nan 0.000 0.520 58 Q N -0.096 119.789 119.800 0.142 0.000 2.172 58 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 58 Q C 2.656 178.678 176.000 0.037 0.000 0.964 58 Q CA 0.672 56.527 55.803 0.087 0.000 0.855 58 Q CB 0.286 29.062 28.738 0.063 0.000 0.918 58 Q HN 0.434 nan 8.270 nan 0.000 0.444 59 L N 0.324 121.561 121.223 0.022 0.000 2.156 59 L HA -0.145 4.195 4.340 0.000 0.000 0.208 59 L C 2.003 178.862 176.870 -0.017 0.000 1.095 59 L CA 1.024 55.865 54.840 0.003 0.000 0.770 59 L CB -0.253 41.808 42.059 0.003 0.000 0.914 59 L HN 0.247 nan 8.230 nan 0.000 0.439 60 E N 0.239 120.414 120.200 -0.042 0.000 2.150 60 E HA -0.167 4.183 4.350 0.000 0.000 0.193 60 E C 2.230 178.786 176.600 -0.073 0.000 0.985 60 E CA 1.088 57.440 56.400 -0.081 0.000 0.814 60 E CB -0.040 29.566 29.700 -0.157 0.000 0.752 60 E HN 0.466 nan 8.360 nan 0.000 0.466 61 A N 1.046 123.834 122.820 -0.053 0.000 2.016 61 A HA -0.098 4.222 4.320 0.000 0.000 0.217 61 A C 2.001 179.581 177.584 -0.005 0.000 1.162 61 A CA 1.110 53.135 52.037 -0.021 0.000 0.662 61 A CB -0.166 18.852 19.000 0.031 0.000 0.812 61 A HN 0.020 nan 8.150 nan 0.000 0.450 62 R N 0.529 121.028 120.500 -0.002 0.000 2.062 62 R HA 0.041 4.381 4.340 0.000 0.000 0.229 62 R C 1.670 177.966 176.300 -0.006 0.000 1.128 62 R CA 1.784 57.883 56.100 -0.000 0.000 0.960 62 R CB -0.933 29.369 30.300 0.003 0.000 0.855 62 R HN 0.433 nan 8.270 nan 0.000 0.432 63 I N 1.223 121.785 120.570 -0.012 0.000 2.113 63 I HA -0.354 3.816 4.170 0.000 0.000 0.242 63 I C 1.604 177.711 176.117 -0.016 0.000 1.064 63 I CA 1.994 63.285 61.300 -0.015 0.000 1.320 63 I CB -0.449 37.538 38.000 -0.021 0.000 1.028 63 I HN 0.276 nan 8.210 nan 0.000 0.406 64 D N 0.021 120.408 120.400 -0.022 0.000 2.133 64 D HA -0.216 4.424 4.640 0.000 0.000 0.195 64 D C 2.281 178.574 176.300 -0.011 0.000 0.997 64 D CA 1.749 55.737 54.000 -0.020 0.000 0.840 64 D CB -0.391 40.394 40.800 -0.025 0.000 0.947 64 D HN 0.269 nan 8.370 nan 0.000 0.452 65 S N -0.306 115.390 115.700 -0.007 0.000 2.348 65 S HA -0.107 4.363 4.470 0.000 0.000 0.221 65 S C 2.123 176.722 174.600 -0.003 0.000 1.033 65 S CA 0.795 58.994 58.200 -0.002 0.000 1.010 65 S CB -0.366 62.834 63.200 0.001 0.000 0.891 65 S HN 0.210 nan 8.310 nan 0.000 0.442 66 L N 1.197 122.418 121.223 -0.004 0.000 2.083 66 L HA -0.034 4.306 4.340 0.000 0.000 0.209 66 L C 3.012 179.880 176.870 -0.004 0.000 1.083 66 L CA 1.138 55.976 54.840 -0.003 0.000 0.752 66 L CB -0.714 41.343 42.059 -0.004 0.000 0.899 66 L HN 0.451 nan 8.230 nan 0.000 0.433 67 A N 0.112 122.928 122.820 -0.006 0.000 1.902 67 A HA -0.166 4.154 4.320 0.000 0.000 0.217 67 A C 2.547 180.128 177.584 -0.005 0.000 1.181 67 A CA 1.762 53.795 52.037 -0.007 0.000 0.623 67 A CB -0.680 18.314 19.000 -0.009 0.000 0.818 67 A HN 0.393 nan 8.150 nan 0.000 0.443 68 A N -0.296 122.522 122.820 -0.005 0.000 1.898 68 A HA -0.131 4.189 4.320 0.000 0.000 0.216 68 A C 2.220 179.802 177.584 -0.002 0.000 1.181 68 A CA 1.591 53.626 52.037 -0.003 0.000 0.620 68 A CB -0.438 18.561 19.000 -0.002 0.000 0.819 68 A HN 0.520 nan 8.150 nan 0.000 0.442 69 R N -0.061 120.438 120.500 -0.002 0.000 2.091 69 R HA -0.111 4.229 4.340 0.000 0.000 0.238 69 R C 2.166 178.465 176.300 -0.001 0.000 1.136 69 R CA 1.722 57.822 56.100 -0.001 0.000 0.959 69 R CB -0.418 29.882 30.300 -0.001 0.000 0.856 69 R HN 0.663 nan 8.270 nan 0.000 0.437 70 N N -0.331 118.368 118.700 -0.002 0.000 2.084 70 N HA -0.171 4.569 4.740 0.000 0.000 0.190 70 N C 1.787 177.296 175.510 -0.002 0.000 1.030 70 N CA 1.335 54.384 53.050 -0.002 0.000 0.849 70 N CB -0.110 38.375 38.487 -0.003 0.000 1.012 70 N HN 0.108 nan 8.380 nan 0.000 0.423 71 S N 1.201 116.899 115.700 -0.002 0.000 2.365 71 S HA -0.193 4.277 4.470 0.000 0.000 0.225 71 S C 1.861 176.460 174.600 -0.002 0.000 1.039 71 S CA 1.535 59.734 58.200 -0.002 0.000 1.033 71 S CB -0.116 63.083 63.200 -0.003 0.000 0.887 71 S HN 0.164 nan 8.310 nan 0.000 0.447 72 K N 0.910 121.309 120.400 -0.001 0.000 2.057 72 K HA 0.124 4.444 4.320 0.000 0.000 0.206 72 K C 1.996 178.595 176.600 -0.001 0.000 1.050 72 K CA 1.299 57.585 56.287 -0.001 0.000 0.935 72 K CB -0.571 31.929 32.500 -0.001 0.000 0.715 72 K HN 0.432 nan 8.250 nan 0.000 0.439 73 L N -0.092 121.130 121.223 -0.001 0.000 2.093 73 L HA -0.091 4.249 4.340 0.000 0.000 0.208 73 L C 2.621 179.491 176.870 -0.001 0.000 1.085 73 L CA 1.344 56.184 54.840 -0.001 0.000 0.755 73 L CB -0.284 41.774 42.059 -0.001 0.000 0.904 73 L HN 0.318 nan 8.230 nan 0.000 0.435 74 M N -0.424 119.175 119.600 -0.001 0.000 2.099 74 M HA -0.218 4.262 4.480 0.000 0.000 0.262 74 M C 2.210 178.510 176.300 -0.001 0.000 1.067 74 M CA 1.614 56.913 55.300 -0.001 0.000 1.124 74 M CB 0.034 32.633 32.600 -0.001 0.000 1.353 74 M HN 0.083 nan 8.290 nan 0.000 0.410 75 E N -0.041 120.159 120.200 -0.001 0.000 2.070 75 E HA -0.178 4.172 4.350 0.000 0.000 0.197 75 E C 1.625 178.225 176.600 -0.001 0.000 1.004 75 E CA 2.477 58.877 56.400 -0.001 0.000 0.805 75 E CB -0.535 29.164 29.700 -0.001 0.000 0.744 75 E HN 0.487 nan 8.360 nan 0.000 0.451 76 T N 0.737 115.291 114.554 -0.001 0.000 2.821 76 T HA -0.118 4.232 4.350 0.000 0.000 0.267 76 T C 1.681 176.381 174.700 -0.000 0.000 1.046 76 T CA 1.105 63.205 62.100 -0.000 0.000 1.139 76 T CB -0.324 68.544 68.868 -0.000 0.000 0.871 76 T HN 0.092 nan 8.240 nan 0.000 0.454 77 L N 1.044 122.267 121.223 -0.001 0.000 2.093 77 L HA 0.064 4.404 4.340 0.000 0.000 0.208 77 L C 2.201 179.071 176.870 -0.001 0.000 1.085 77 L CA 1.698 56.538 54.840 -0.001 0.000 0.755 77 L CB -0.450 41.609 42.059 -0.001 0.000 0.904 77 L HN 0.085 nan 8.230 nan 0.000 0.435 78 K N -0.518 119.881 120.400 -0.001 0.000 2.057 78 K HA -0.187 4.133 4.320 0.000 0.000 0.207 78 K C 1.929 178.528 176.600 -0.001 0.000 1.049 78 K CA 1.813 58.100 56.287 -0.001 0.000 0.931 78 K CB -0.117 32.382 32.500 -0.001 0.000 0.714 78 K HN 0.441 nan 8.250 nan 0.000 0.440 79 E N 0.351 120.550 120.200 -0.000 0.000 2.085 79 E HA -0.206 4.144 4.350 0.000 0.000 0.194 79 E C 2.002 178.602 176.600 -0.000 0.000 0.994 79 E CA 1.202 57.602 56.400 -0.000 0.000 0.801 79 E CB -0.118 29.582 29.700 -0.000 0.000 0.743 79 E HN 0.335 nan 8.360 nan 0.000 0.453 80 A N 1.544 124.364 122.820 -0.000 0.000 1.930 80 A HA -0.163 4.157 4.320 0.000 0.000 0.217 80 A C 2.110 179.694 177.584 -0.000 0.000 1.175 80 A CA 0.947 52.984 52.037 -0.000 0.000 0.627 80 A CB -0.337 18.663 19.000 -0.000 0.000 0.815 80 A HN 0.018 nan 8.150 nan 0.000 0.443 81 R N 0.004 120.504 120.500 -0.000 0.000 2.097 81 R HA -0.213 4.127 4.340 0.000 0.000 0.236 81 R C 2.297 178.597 176.300 -0.000 0.000 1.135 81 R CA 2.337 58.437 56.100 -0.000 0.000 0.934 81 R CB -0.631 29.669 30.300 -0.000 0.000 0.846 81 R HN 0.757 nan 8.270 nan 0.000 0.431 82 Q N -0.333 119.467 119.800 -0.000 0.000 2.096 82 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 82 Q C 2.152 178.152 176.000 -0.000 0.000 0.982 82 Q CA 1.878 57.681 55.803 -0.000 0.000 0.850 82 Q CB -0.144 28.594 28.738 -0.000 0.000 0.901 82 Q HN 0.277 nan 8.270 nan 0.000 0.422 83 Q N 0.796 120.595 119.800 -0.000 0.000 2.123 83 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 83 Q C 1.852 177.852 176.000 -0.000 0.000 0.966 83 Q CA 1.050 56.853 55.803 -0.000 0.000 0.845 83 Q CB -0.083 28.655 28.738 -0.000 0.000 0.907 83 Q HN 0.360 nan 8.270 nan 0.000 0.439 84 L N -0.292 120.931 121.223 -0.000 0.000 2.042 84 L HA -0.193 4.147 4.340 0.000 0.000 0.210 84 L C 2.197 179.067 176.870 -0.000 0.000 1.076 84 L CA 0.937 55.776 54.840 -0.000 0.000 0.749 84 L CB -0.582 41.477 42.059 -0.000 0.000 0.893 84 L HN 0.314 nan 8.230 nan 0.000 0.432 85 L N -0.000 121.222 121.223 -0.000 0.000 2.017 85 L HA -0.150 4.190 4.340 0.000 0.000 0.208 85 L C 2.611 179.481 176.870 -0.000 0.000 1.073 85 L CA 2.035 56.875 54.840 -0.000 0.000 0.745 85 L CB -0.711 41.348 42.059 -0.000 0.000 0.894 85 L HN 0.151 nan 8.230 nan 0.000 0.432 86 A N -0.727 122.093 122.820 -0.000 0.000 1.933 86 A HA -0.157 4.163 4.320 0.000 0.000 0.218 86 A C 2.258 179.842 177.584 -0.000 0.000 1.175 86 A CA 1.979 54.016 52.037 -0.000 0.000 0.628 86 A CB -0.830 18.169 19.000 -0.000 0.000 0.814 86 A HN 0.518 nan 8.150 nan 0.000 0.444 87 L N -1.412 119.811 121.223 -0.000 0.000 2.072 87 L HA -0.087 4.253 4.340 0.000 0.000 0.205 87 L C 2.758 179.628 176.870 -0.000 0.000 1.079 87 L CA 1.304 56.144 54.840 -0.000 0.000 0.752 87 L CB -0.412 41.647 42.059 -0.000 0.000 0.906 87 L HN 0.417 nan 8.230 nan 0.000 0.436 88 R N 0.251 120.751 120.500 -0.000 0.000 2.091 88 R HA -0.175 4.165 4.340 0.000 0.000 0.238 88 R C 2.116 178.416 176.300 -0.000 0.000 1.136 88 R CA 1.413 57.513 56.100 -0.000 0.000 0.959 88 R CB -0.033 30.267 30.300 -0.000 0.000 0.856 88 R HN 0.334 nan 8.270 nan 0.000 0.437 89 E N 0.282 120.482 120.200 -0.000 0.000 2.153 89 E HA -0.221 4.129 4.350 0.000 0.000 0.194 89 E C 1.779 178.379 176.600 -0.000 0.000 0.988 89 E CA 1.205 57.605 56.400 -0.000 0.000 0.811 89 E CB -0.037 29.663 29.700 -0.000 0.000 0.746 89 E HN 0.385 nan 8.360 nan 0.000 0.466 90 E N 0.795 120.995 120.200 -0.000 0.000 2.107 90 E HA -0.085 4.265 4.350 0.000 0.000 0.191 90 E C 2.087 178.687 176.600 -0.000 0.000 0.982 90 E CA 0.546 56.946 56.400 -0.000 0.000 0.809 90 E CB -0.082 29.618 29.700 -0.000 0.000 0.756 90 E HN -0.035 nan 8.360 nan 0.000 0.459 91 V N 1.445 121.359 119.914 -0.000 0.000 2.332 91 V HA -0.255 3.865 4.120 0.000 0.000 0.248 91 V C 1.645 177.739 176.094 -0.000 0.000 1.055 91 V CA 2.242 64.542 62.300 -0.000 0.000 1.038 91 V CB -0.536 31.287 31.823 -0.000 0.000 0.651 91 V HN 0.302 nan 8.190 nan 0.000 0.450 92 D N -0.669 119.731 120.400 -0.000 0.000 2.183 92 D HA -0.087 4.553 4.640 0.000 0.000 0.203 92 D C 2.412 178.712 176.300 -0.000 0.000 0.969 92 D CA 0.849 54.849 54.000 -0.000 0.000 0.842 92 D CB -0.198 40.602 40.800 -0.000 0.000 0.957 92 D HN 0.330 nan 8.370 nan 0.000 0.484 93 R N -0.138 120.362 120.500 -0.000 0.000 2.115 93 R HA 0.069 4.409 4.340 0.000 0.000 0.226 93 R C 2.249 178.549 176.300 -0.000 0.000 1.100 93 R CA 0.445 56.545 56.100 -0.000 0.000 0.980 93 R CB -0.012 30.288 30.300 -0.000 0.000 0.875 93 R HN 0.212 nan 8.270 nan 0.000 0.445 94 L N -1.274 119.949 121.223 -0.000 0.000 2.209 94 L HA 0.059 4.399 4.340 0.000 0.000 0.207 94 L C 1.919 178.789 176.870 -0.000 0.000 1.094 94 L CA 0.769 55.609 54.840 -0.000 0.000 0.790 94 L CB -0.096 41.963 42.059 -0.000 0.000 0.932 94 L HN 0.220 nan 8.230 nan 0.000 0.447 95 G N -0.462 108.338 108.800 -0.000 0.000 3.327 95 G HA2 0.020 3.980 3.960 0.000 0.000 0.240 95 G HA3 0.020 3.980 3.960 0.000 0.000 0.240 95 G C 0.329 175.229 174.900 -0.000 0.000 1.222 95 G CA -0.188 44.912 45.100 -0.000 0.000 0.871 95 G HN 0.239 nan 8.290 nan 0.000 0.525 96 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 96 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 96 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 96 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481