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 3ca7_1_A DATA FIRST_RESID 48 DATA SEQUENCE TFPTYKcPET FDAWYcLNDA HcFAVKIADL PVYScEcAIG FMGQRcEYKE 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 48 T HA 0.000 nan 4.350 nan 0.000 0.228 48 T C 0.000 174.668 174.700 -0.053 0.000 1.109 48 T CA 0.000 62.101 62.100 0.002 0.000 1.349 48 T CB 0.000 68.871 68.868 0.005 0.000 0.612 49 F N 3.776 123.733 119.950 0.013 0.000 2.410 49 F HA 0.491 5.018 4.527 -0.000 0.000 0.348 49 F C -1.266 174.530 175.800 -0.006 0.000 1.106 49 F CA -1.639 56.378 58.000 0.029 0.000 1.163 49 F CB 0.588 39.626 39.000 0.063 0.000 1.129 49 F HN 0.301 nan 8.300 nan 0.000 0.516 50 P HA 0.146 nan 4.420 nan 0.000 0.269 50 P C -0.590 176.634 177.300 -0.126 0.000 1.215 50 P CA -0.318 62.740 63.100 -0.070 0.000 0.780 50 P CB 0.767 32.399 31.700 -0.114 0.000 0.898 51 T N -0.861 113.497 114.554 -0.326 0.000 2.912 51 T HA 0.668 5.016 4.350 -0.003 0.000 0.288 51 T C -0.871 173.536 174.700 -0.489 0.000 1.030 51 T CA -0.571 61.423 62.100 -0.177 0.000 1.020 51 T CB 0.870 69.727 68.868 -0.018 0.000 1.056 51 T HN 0.302 nan 8.240 nan 0.000 0.480 52 Y N -0.335 120.061 120.300 0.160 0.000 2.605 52 Y HA 0.558 5.110 4.550 0.004 0.000 0.343 52 Y C 0.507 176.484 175.900 0.129 0.000 1.036 52 Y CA -1.468 56.701 58.100 0.115 0.000 1.065 52 Y CB 1.739 40.254 38.460 0.092 0.000 1.288 52 Y HN 0.726 nan 8.280 nan 0.000 0.481 53 K N 1.163 121.712 120.400 0.248 0.000 2.436 53 K HA 0.182 4.500 4.320 -0.003 0.000 0.275 53 K C -0.766 175.915 176.600 0.136 0.000 0.999 53 K CA -0.121 56.262 56.287 0.160 0.000 0.980 53 K CB 0.261 32.825 32.500 0.107 0.000 0.919 53 K HN 0.739 nan 8.250 nan 0.000 0.484 54 c N 4.933 123.577 118.600 0.074 0.000 2.595 54 c HA 0.276 4.844 4.570 -0.003 0.000 0.384 54 c C -1.876 172.148 174.090 -0.111 0.000 1.289 54 c CA -1.325 54.959 56.329 -0.076 0.000 2.372 54 c CB -0.096 42.343 42.510 -0.119 0.000 2.593 54 c HN 0.750 nan 8.230 nan 0.000 0.639 55 P HA 0.086 nan 4.420 nan 0.000 0.270 55 P C 0.493 177.740 177.300 -0.089 0.000 1.227 55 P CA 0.137 63.161 63.100 -0.126 0.000 0.788 55 P CB 0.387 32.008 31.700 -0.132 0.000 0.926 56 E N 0.000 120.142 120.200 -0.097 0.000 2.077 56 E HA -0.172 4.177 4.350 -0.003 0.000 0.193 56 E C 1.703 178.152 176.600 -0.252 0.000 0.989 56 E CA 1.976 58.285 56.400 -0.150 0.000 0.800 56 E CB -0.505 29.103 29.700 -0.154 0.000 0.746 56 E HN 0.650 nan 8.360 nan 0.000 0.452 57 T N -0.624 113.775 114.554 -0.259 0.000 2.746 57 T HA -0.167 4.182 4.350 -0.003 0.000 0.267 57 T C 1.774 176.277 174.700 -0.329 0.000 1.039 57 T CA 0.967 62.818 62.100 -0.416 0.000 1.142 57 T CB -0.626 68.058 68.868 -0.306 0.000 0.866 57 T HN 0.025 nan 8.240 nan 0.000 0.444 58 F N 2.116 121.904 119.950 -0.270 0.000 2.102 58 F HA 0.029 4.549 4.527 -0.012 0.000 0.298 58 F C 2.529 178.267 175.800 -0.103 0.000 1.105 58 F CA 1.464 59.333 58.000 -0.219 0.000 1.239 58 F CB -0.593 38.115 39.000 -0.487 0.000 0.991 58 F HN 0.136 nan 8.300 nan 0.000 0.474 59 D N -0.144 120.280 120.400 0.041 0.000 2.144 59 D HA -0.154 4.484 4.640 -0.003 0.000 0.199 59 D C 2.143 178.423 176.300 -0.034 0.000 0.984 59 D CA 1.269 55.282 54.000 0.021 0.000 0.834 59 D CB -0.191 40.600 40.800 -0.015 0.000 0.955 59 D HN 0.199 nan 8.370 nan 0.000 0.465 60 A N -0.645 122.056 122.820 -0.198 0.000 1.872 60 A HA -0.073 4.245 4.320 -0.003 0.000 0.214 60 A C 1.573 179.108 177.584 -0.083 0.000 1.187 60 A CA 0.986 52.825 52.037 -0.329 0.000 0.614 60 A CB -0.549 17.914 19.000 -0.894 0.000 0.826 60 A HN 0.350 nan 8.150 nan 0.000 0.442 61 W N -3.601 117.700 121.300 0.002 0.000 2.865 61 W HA 0.253 4.909 4.660 -0.006 0.000 0.300 61 W C 1.678 178.214 176.519 0.030 0.000 1.096 61 W CA -0.444 56.892 57.345 -0.014 0.000 1.524 61 W CB -0.884 28.544 29.460 -0.053 0.000 0.991 61 W HN 0.482 nan 8.180 nan 0.000 0.571 62 Y N 1.409 121.782 120.300 0.122 0.000 2.184 62 Y HA -0.027 4.533 4.550 0.017 0.000 0.290 62 Y C 1.143 177.084 175.900 0.068 0.000 1.129 62 Y CA 0.726 58.876 58.100 0.083 0.000 1.144 62 Y CB -0.314 38.251 38.460 0.176 0.000 0.995 62 Y HN -0.360 nan 8.280 nan 0.000 0.513 63 c N 2.547 121.198 118.600 0.086 0.000 2.330 63 c HA 0.550 5.118 4.570 -0.003 0.000 0.344 63 c C 0.092 174.132 174.090 -0.083 0.000 1.273 63 c CA -1.267 55.030 56.329 -0.053 0.000 1.879 63 c CB -0.477 42.057 42.510 0.041 0.000 2.376 63 c HN 0.243 nan 8.230 nan 0.000 0.534 64 L N 2.906 124.034 121.223 -0.158 0.000 2.304 64 L HA 0.546 4.884 4.340 -0.003 0.000 0.268 64 L C 0.416 177.096 176.870 -0.316 0.000 1.010 64 L CA -0.576 54.145 54.840 -0.199 0.000 0.813 64 L CB 0.534 42.468 42.059 -0.208 0.000 1.315 64 L HN 0.691 nan 8.230 nan 0.000 0.445 65 N N 1.699 120.166 118.700 -0.388 0.000 2.740 65 N HA -0.211 4.527 4.740 -0.003 0.000 0.248 65 N C -0.599 174.593 175.510 -0.530 0.000 1.062 65 N CA 1.158 53.810 53.050 -0.663 0.000 0.704 65 N CB -0.989 36.620 38.487 -1.465 0.000 0.968 65 N HN 0.835 nan 8.380 nan 0.000 0.547 66 D N -3.947 116.263 120.400 -0.317 0.000 3.077 66 D HA -0.198 4.440 4.640 -0.003 0.000 0.212 66 D C 0.541 176.631 176.300 -0.351 0.000 1.125 66 D CA 1.385 55.224 54.000 -0.270 0.000 0.970 66 D CB -1.382 39.306 40.800 -0.185 0.000 1.110 66 D HN 0.719 nan 8.370 nan 0.000 0.419 67 A N 0.344 122.990 122.820 -0.289 0.000 2.406 67 A HA 0.339 4.658 4.320 -0.003 0.000 0.243 67 A C 0.322 177.737 177.584 -0.281 0.000 1.082 67 A CA 0.262 52.173 52.037 -0.210 0.000 0.786 67 A CB 0.464 19.415 19.000 -0.081 0.000 1.029 67 A HN 0.255 nan 8.150 nan 0.000 0.495 68 H N -0.438 118.694 119.070 0.105 0.000 2.466 68 H HA 0.276 4.829 4.556 -0.005 0.000 0.338 68 H C -0.414 175.048 175.328 0.224 0.000 1.091 68 H CA -0.408 55.723 56.048 0.138 0.000 1.207 68 H CB 1.395 31.232 29.762 0.126 0.000 1.466 68 H HN 0.741 nan 8.280 nan 0.000 0.493 69 c N 6.119 124.907 118.600 0.314 0.000 2.527 69 c HA 0.508 5.076 4.570 -0.003 0.000 0.396 69 c C -0.231 174.062 174.090 0.338 0.000 1.289 69 c CA -0.372 56.122 56.329 0.276 0.000 2.047 69 c CB -2.033 40.610 42.510 0.222 0.000 2.568 69 c HN 0.690 nan 8.230 nan 0.000 0.573 70 F N 3.873 123.923 119.950 0.167 0.000 2.601 70 F HA 0.800 5.330 4.527 0.005 0.000 0.309 70 F C -0.422 175.478 175.800 0.166 0.000 1.089 70 F CA -0.898 57.184 58.000 0.137 0.000 0.940 70 F CB 0.932 39.987 39.000 0.092 0.000 1.273 70 F HN 0.736 nan 8.300 nan 0.000 0.450 71 A N 2.273 125.273 122.820 0.300 0.000 2.337 71 A HA 0.866 5.184 4.320 -0.003 0.000 0.329 71 A C -0.744 177.006 177.584 0.278 0.000 1.146 71 A CA -0.363 51.805 52.037 0.219 0.000 0.800 71 A CB 1.339 20.538 19.000 0.332 0.000 1.220 71 A HN 1.714 nan 8.150 nan 0.000 0.472 72 V N -0.572 119.392 119.914 0.084 0.000 3.074 72 V HA 0.790 4.908 4.120 -0.003 0.000 0.314 72 V C -0.486 175.609 176.094 0.001 0.000 1.117 72 V CA -0.992 61.392 62.300 0.139 0.000 1.014 72 V CB 1.790 33.630 31.823 0.029 0.000 1.057 72 V HN 0.932 nan 8.190 nan 0.000 0.438 73 K N 2.181 122.641 120.400 0.100 0.000 2.358 73 K HA 0.712 5.030 4.320 -0.003 0.000 0.260 73 K C -1.524 175.121 176.600 0.076 0.000 0.956 73 K CA -0.685 55.612 56.287 0.016 0.000 0.834 73 K CB 1.452 33.961 32.500 0.015 0.000 1.102 73 K HN 0.829 nan 8.250 nan 0.000 0.431 74 I N 3.735 124.282 120.570 -0.038 0.000 2.382 74 I HA 0.282 4.451 4.170 -0.003 0.000 0.286 74 I C 0.176 176.307 176.117 0.024 0.000 1.002 74 I CA -0.726 60.576 61.300 0.003 0.000 1.135 74 I CB 1.794 39.686 38.000 -0.181 0.000 1.288 74 I HN 0.922 nan 8.210 nan 0.000 0.448 75 A N 4.768 127.638 122.820 0.084 0.000 2.560 75 A HA -0.243 4.075 4.320 -0.003 0.000 0.299 75 A C 0.765 178.355 177.584 0.011 0.000 1.484 75 A CA 1.080 53.144 52.037 0.044 0.000 0.749 75 A CB -1.413 17.605 19.000 0.031 0.000 1.072 75 A HN 0.948 nan 8.150 nan 0.000 0.426 76 D N -3.921 116.485 120.400 0.010 0.000 3.028 76 D HA -0.203 4.435 4.640 -0.003 0.000 0.207 76 D C -0.036 176.238 176.300 -0.043 0.000 1.100 76 D CA 1.877 55.868 54.000 -0.015 0.000 0.995 76 D CB -1.319 39.474 40.800 -0.012 0.000 1.108 76 D HN 1.196 nan 8.370 nan 0.000 0.421 77 L N 0.559 121.745 121.223 -0.062 0.000 2.313 77 L HA 0.520 4.858 4.340 -0.003 0.000 0.283 77 L C -2.468 174.292 176.870 -0.183 0.000 1.013 77 L CA -1.546 53.229 54.840 -0.109 0.000 0.816 77 L CB 1.686 43.684 42.059 -0.102 0.000 1.236 77 L HN -0.354 nan 8.230 nan 0.000 0.419 78 P HA 0.207 nan 4.420 nan 0.000 0.276 78 P C -1.320 175.545 177.300 -0.724 0.000 1.235 78 P CA -0.111 62.710 63.100 -0.464 0.000 0.772 78 P CB 1.050 32.475 31.700 -0.457 0.000 0.871 79 V N 5.224 124.701 119.914 -0.728 0.000 2.444 79 V HA 0.333 4.451 4.120 -0.003 0.000 0.294 79 V C -0.626 175.010 176.094 -0.764 0.000 1.022 79 V CA -0.573 61.321 62.300 -0.677 0.000 0.850 79 V CB 0.782 32.382 31.823 -0.372 0.000 0.992 79 V HN 0.412 nan 8.190 nan 0.000 0.426 80 Y N 2.113 122.179 120.300 -0.390 0.000 2.342 80 Y HA 0.718 5.254 4.550 -0.024 0.000 0.334 80 Y C 0.773 176.493 175.900 -0.300 0.000 1.067 80 Y CA -0.345 57.471 58.100 -0.474 0.000 1.128 80 Y CB 1.926 39.860 38.460 -0.877 0.000 1.200 80 Y HN 0.598 nan 8.280 nan 0.000 0.464 81 S N 0.793 116.312 115.700 -0.302 0.000 2.651 81 S HA 0.639 5.107 4.470 -0.003 0.000 0.279 81 S C -1.507 172.937 174.600 -0.261 0.000 1.148 81 S CA -0.776 57.211 58.200 -0.354 0.000 0.837 81 S CB 1.555 64.286 63.200 -0.781 0.000 1.138 81 S HN 0.648 nan 8.310 nan 0.000 0.478 82 c N 1.576 120.171 118.600 -0.007 0.000 2.345 82 c HA 0.554 5.122 4.570 -0.003 0.000 0.323 82 c C 0.245 174.520 174.090 0.308 0.000 1.276 82 c CA -0.729 55.692 56.329 0.153 0.000 1.543 82 c CB 0.435 42.980 42.510 0.058 0.000 2.211 82 c HN 0.958 nan 8.230 nan 0.000 0.493 83 E N 1.894 122.356 120.200 0.437 0.000 2.044 83 E HA 0.313 4.661 4.350 -0.003 0.000 0.282 83 E C -0.460 176.269 176.600 0.215 0.000 1.031 83 E CA -0.324 56.285 56.400 0.348 0.000 0.824 83 E CB 0.381 30.265 29.700 0.307 0.000 1.076 83 E HN 0.780 nan 8.360 nan 0.000 0.395 84 c N 3.784 122.489 118.600 0.174 0.000 2.652 84 c HA 0.448 5.016 4.570 -0.003 0.000 0.412 84 c C 1.014 175.197 174.090 0.154 0.000 1.294 84 c CA -0.760 55.655 56.329 0.143 0.000 2.127 84 c CB -0.014 42.606 42.510 0.182 0.000 2.691 84 c HN 0.841 nan 8.230 nan 0.000 0.615 85 A N 2.870 125.775 122.820 0.142 0.000 2.448 85 A HA 0.404 4.722 4.320 -0.003 0.000 0.239 85 A C 0.165 177.911 177.584 0.270 0.000 1.080 85 A CA -0.234 51.917 52.037 0.190 0.000 0.779 85 A CB 0.001 19.104 19.000 0.172 0.000 1.026 85 A HN 0.804 nan 8.150 nan 0.000 0.499 86 I N 0.889 121.570 120.570 0.185 0.000 2.775 86 I HA 0.228 4.396 4.170 -0.003 0.000 0.290 86 I C 1.515 177.675 176.117 0.071 0.000 1.203 86 I CA 1.868 63.237 61.300 0.116 0.000 1.433 86 I CB 0.146 38.187 38.000 0.068 0.000 1.354 86 I HN 1.040 nan 8.210 nan 0.000 0.579 87 G N 4.812 113.579 108.800 -0.054 0.000 2.176 87 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.232 87 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.232 87 G C -0.170 174.361 174.900 -0.615 0.000 0.986 87 G CA -0.601 44.302 45.100 -0.328 0.000 0.643 87 G HN 0.448 nan 8.290 nan 0.000 0.522 88 F N -0.330 119.643 119.950 0.038 0.000 2.577 88 F HA 0.885 5.410 4.527 -0.002 0.000 0.318 88 F C 0.286 176.124 175.800 0.063 0.000 1.065 88 F CA -0.965 57.064 58.000 0.047 0.000 0.929 88 F CB 2.212 41.226 39.000 0.024 0.000 1.237 88 F HN 0.127 nan 8.300 nan 0.000 0.468 89 M N 1.074 120.844 119.600 0.282 0.000 2.618 89 M HA 0.792 5.270 4.480 -0.003 0.000 0.281 89 M C -0.666 175.788 176.300 0.257 0.000 1.267 89 M CA -0.089 55.339 55.300 0.214 0.000 0.845 89 M CB 2.737 35.431 32.600 0.156 0.000 1.732 89 M HN 0.855 nan 8.290 nan 0.000 0.461 90 G N 1.480 110.404 108.800 0.208 0.000 2.459 90 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.685 90 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.685 90 G C -0.377 174.580 174.900 0.095 0.000 1.303 90 G CA 0.096 45.328 45.100 0.221 0.000 0.907 90 G HN 0.974 nan 8.290 nan 0.000 0.632 91 Q N -0.366 119.476 119.800 0.070 0.000 2.133 91 Q HA -0.141 4.197 4.340 -0.003 0.000 0.208 91 Q C 2.037 177.950 176.000 -0.145 0.000 0.991 91 Q CA 2.209 58.014 55.803 0.003 0.000 0.867 91 Q CB -0.058 28.694 28.738 0.024 0.000 0.911 91 Q HN 0.567 nan 8.270 nan 0.000 0.417 92 R N -1.487 118.889 120.500 -0.208 0.000 2.546 92 R HA 0.219 4.557 4.340 -0.003 0.000 0.320 92 R C 0.060 176.245 176.300 -0.192 0.000 1.021 92 R CA 0.259 56.155 56.100 -0.340 0.000 1.088 92 R CB 0.331 30.389 30.300 -0.405 0.000 1.278 92 R HN 0.288 nan 8.270 nan 0.000 0.557 93 c N 2.673 121.228 118.600 -0.075 0.000 4.268 93 c HA -0.113 4.455 4.570 -0.003 0.000 0.299 93 c C 1.905 175.970 174.090 -0.041 0.000 1.429 93 c CA 1.170 57.502 56.329 0.004 0.000 2.018 93 c CB -1.755 40.747 42.510 -0.013 0.000 1.277 93 c HN 0.642 nan 8.230 nan 0.000 0.767 94 E N -1.031 119.090 120.200 -0.132 0.000 2.385 94 E HA -0.039 4.310 4.350 -0.003 0.000 0.194 94 E C -0.063 176.391 176.600 -0.242 0.000 1.013 94 E CA 0.742 56.983 56.400 -0.265 0.000 0.866 94 E CB 0.044 29.475 29.700 -0.449 0.000 0.832 94 E HN 0.742 nan 8.360 nan 0.000 0.500 95 Y N 2.029 122.407 120.300 0.130 0.000 2.341 95 Y HA 0.259 4.807 4.550 -0.004 0.000 0.340 95 Y C 0.525 176.532 175.900 0.179 0.000 0.997 95 Y CA -0.873 57.300 58.100 0.121 0.000 1.149 95 Y CB 1.319 39.815 38.460 0.060 0.000 1.171 95 Y HN -0.209 nan 8.280 nan 0.000 0.494 96 K N 5.012 125.571 120.400 0.266 0.000 2.228 96 K HA 0.030 4.348 4.320 -0.003 0.000 0.284 96 K C 0.267 176.814 176.600 -0.088 0.000 1.088 96 K CA -0.046 56.221 56.287 -0.034 0.000 0.941 96 K CB 0.227 32.704 32.500 -0.038 0.000 1.158 96 K HN 0.845 nan 8.250 nan 0.000 0.438 97 E N 0.000 120.120 120.200 -0.134 0.000 0.000 97 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 97 E CA 0.000 56.347 56.400 -0.089 0.000 0.000 97 E CB 0.000 29.675 29.700 -0.041 0.000 0.000 97 E HN 0.000 nan 8.360 nan 0.000 0.000