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 1nyu_1_D DATA FIRST_RESID 11 DATA SEQUENCE cCKKXFFVSX XXXXXXXXII APSGYHXNYc EGEcPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXC cVPTKLRPMS MLYYDDGXXI IKKDIQNMIV DATA SEQUENCE EEcGcS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.096 174.090 0.010 0.000 1.270 11 c CA 0.000 56.334 56.329 0.009 0.000 1.963 11 c CB 0.000 42.516 42.510 0.009 0.000 2.134 12 C N 2.620 121.928 119.300 0.012 0.000 3.303 12 C HA 0.942 5.402 4.460 0.000 0.000 0.340 12 C C -0.318 174.684 174.990 0.020 0.000 1.274 12 C CA 0.075 59.101 59.018 0.014 0.000 1.234 12 C CB 0.553 28.300 27.740 0.010 0.000 1.532 12 C HN 1.325 nan 8.230 nan 0.000 0.483 13 K N 1.357 121.770 120.400 0.023 0.000 2.264 13 K HA 0.877 5.197 4.320 0.000 0.000 0.277 13 K C -0.004 176.618 176.600 0.037 0.000 1.067 13 K CA 0.639 56.944 56.287 0.032 0.000 0.900 13 K CB 0.318 32.836 32.500 0.031 0.000 1.124 13 K HN 2.085 nan 8.250 nan 0.000 0.469 17 F N 4.032 123.147 119.950 -1.392 0.000 2.484 17 F HA 0.589 5.116 4.527 0.000 0.000 0.360 17 F C -0.091 175.226 175.800 -0.805 0.000 1.101 17 F CA 0.417 57.804 58.000 -1.021 0.000 1.251 17 F CB 0.447 38.922 39.000 -0.875 0.000 1.132 17 F HN 0.584 nan 8.300 nan 0.000 0.570 18 V N 3.222 122.508 119.914 -1.047 0.000 2.876 18 V HA 0.780 4.900 4.120 0.000 0.000 0.312 18 V C -0.188 175.499 176.094 -0.679 0.000 1.085 18 V CA -0.328 61.546 62.300 -0.709 0.000 0.945 18 V CB 1.296 32.819 31.823 -0.500 0.000 1.017 18 V HN 1.049 nan 8.190 nan 0.000 0.428 30 I N 3.216 123.830 120.570 0.074 0.000 2.406 30 I HA 0.167 4.337 4.170 0.000 0.000 0.249 30 I C 1.022 177.146 176.117 0.011 0.000 1.122 30 I CA 0.956 62.244 61.300 -0.020 0.000 1.431 30 I CB 0.249 38.163 38.000 -0.142 0.000 1.087 30 I HN 0.711 nan 8.210 nan 0.000 0.424 31 A N 0.321 123.162 122.820 0.035 0.000 2.590 31 A HA 0.537 4.857 4.320 0.000 0.000 0.296 31 A C -2.725 174.893 177.584 0.057 0.000 1.050 31 A CA -0.905 51.155 52.037 0.038 0.000 0.697 31 A CB 0.717 19.728 19.000 0.019 0.000 1.277 31 A HN -0.181 nan 8.150 nan 0.000 0.411 32 P HA 0.347 nan 4.420 nan 0.000 0.289 32 P C 0.654 177.986 177.300 0.054 0.000 1.299 32 P CA 0.010 63.148 63.100 0.064 0.000 0.766 32 P CB 1.069 32.827 31.700 0.096 0.000 1.226 33 S N -1.331 114.404 115.700 0.058 0.000 2.348 33 S HA 0.171 4.641 4.470 0.000 0.000 0.219 33 S C 1.153 175.751 174.600 -0.002 0.000 1.033 33 S CA 1.254 59.473 58.200 0.033 0.000 0.974 33 S CB -0.700 62.524 63.200 0.040 0.000 0.868 33 S HN 0.826 nan 8.310 nan 0.000 0.459 34 G N 0.231 109.014 108.800 -0.028 0.000 2.682 34 G HA2 0.594 4.554 3.960 0.000 0.000 0.300 34 G HA3 0.594 4.554 3.960 0.000 0.000 0.300 34 G C -1.086 173.672 174.900 -0.237 0.000 1.391 34 G CA -0.827 44.135 45.100 -0.230 0.000 0.990 34 G HN 0.255 nan 8.290 nan 0.000 0.501 35 Y N -1.017 119.032 120.300 -0.418 0.000 2.565 35 Y HA 0.859 5.409 4.550 0.000 0.000 0.325 35 Y C 0.610 176.361 175.900 -0.249 0.000 1.221 35 Y CA -0.959 57.045 58.100 -0.160 0.000 1.316 35 Y CB -0.147 38.264 38.460 -0.082 0.000 1.404 35 Y HN 0.917 nan 8.280 nan 0.000 0.527 39 Y N -1.613 118.719 120.300 0.052 0.000 2.562 39 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 39 Y C -0.730 175.194 175.900 0.041 0.000 1.045 39 Y CA -1.427 56.700 58.100 0.045 0.000 1.028 39 Y CB 1.062 39.550 38.460 0.047 0.000 1.297 39 Y HN 0.812 nan 8.280 nan 0.000 0.463 40 c N 2.761 121.380 118.600 0.032 0.000 2.281 40 c HA 0.824 5.394 4.570 0.000 0.000 0.323 40 c C 0.319 174.423 174.090 0.022 0.000 1.270 40 c CA 0.010 56.355 56.329 0.027 0.000 1.559 40 c CB -0.198 42.326 42.510 0.024 0.000 2.239 40 c HN 1.219 nan 8.230 nan 0.000 0.488 41 E N 1.455 121.667 120.200 0.020 0.000 2.292 41 E HA 0.850 5.200 4.350 0.000 0.000 0.272 41 E C -0.206 176.401 176.600 0.011 0.000 0.881 41 E CA 0.147 56.556 56.400 0.015 0.000 0.754 41 E CB 1.663 31.372 29.700 0.015 0.000 1.201 41 E HN 1.687 nan 8.360 nan 0.000 0.425 42 G N -1.101 107.705 108.800 0.009 0.000 2.362 42 G HA2 0.662 4.622 3.960 0.000 0.000 0.288 42 G HA3 0.662 4.622 3.960 0.000 0.000 0.288 42 G C -0.554 174.349 174.900 0.006 0.000 1.305 42 G CA 0.835 45.939 45.100 0.007 0.000 0.910 42 G HN 1.418 nan 8.290 nan 0.000 0.518 43 E N -1.977 118.226 120.200 0.005 0.000 2.336 43 E HA 0.724 5.074 4.350 0.000 0.000 0.267 43 E C -0.650 175.952 176.600 0.005 0.000 0.906 43 E CA -0.244 56.159 56.400 0.005 0.000 0.781 43 E CB 1.858 31.560 29.700 0.004 0.000 1.261 43 E HN 1.417 nan 8.360 nan 0.000 0.436 44 c N 2.821 121.424 118.600 0.005 0.000 2.456 44 c HA 0.867 5.437 4.570 0.000 0.000 0.325 44 c C -1.277 172.815 174.090 0.004 0.000 1.217 44 c CA -1.049 55.282 56.329 0.004 0.000 1.687 44 c CB 0.726 43.239 42.510 0.005 0.000 2.270 44 c HN 0.996 nan 8.230 nan 0.000 0.499 81 c N 5.230 123.835 118.600 0.009 0.000 2.192 81 c HA 0.723 5.293 4.570 0.000 0.000 0.337 81 c C 0.286 174.384 174.090 0.013 0.000 1.103 81 c CA 0.054 56.389 56.329 0.010 0.000 1.581 81 c CB -2.178 40.339 42.510 0.010 0.000 2.070 81 c HN 0.851 nan 8.230 nan 0.000 0.485 82 V N 3.950 123.871 119.914 0.013 0.000 2.914 82 V HA 0.793 4.913 4.120 0.000 0.000 0.314 82 V C -2.672 173.432 176.094 0.016 0.000 1.084 82 V CA -2.542 59.767 62.300 0.015 0.000 0.963 82 V CB 1.591 33.422 31.823 0.013 0.000 1.025 82 V HN 0.552 nan 8.190 nan 0.000 0.432 83 P HA 0.160 nan 4.420 nan 0.000 0.266 83 P C 0.208 177.518 177.300 0.018 0.000 1.195 83 P CA 0.459 63.571 63.100 0.021 0.000 0.768 83 P CB 0.977 32.693 31.700 0.026 0.000 0.838 84 T N 0.011 114.575 114.554 0.017 0.000 3.026 84 T HA 0.197 4.547 4.350 0.000 0.000 0.245 84 T C 0.563 175.272 174.700 0.015 0.000 1.004 84 T CA 0.766 62.875 62.100 0.014 0.000 1.069 84 T CB -0.142 68.734 68.868 0.012 0.000 1.005 84 T HN 0.461 nan 8.240 nan 0.000 0.472 85 K N 0.842 121.252 120.400 0.018 0.000 2.206 85 K HA 0.872 5.192 4.320 0.000 0.000 0.264 85 K C -0.372 176.242 176.600 0.023 0.000 0.967 85 K CA -0.208 56.090 56.287 0.018 0.000 0.844 85 K CB 0.512 33.023 32.500 0.018 0.000 1.099 85 K HN 0.563 nan 8.250 nan 0.000 0.441 86 L N -0.632 120.605 121.223 0.023 0.000 2.260 86 L HA 1.072 5.412 4.340 0.000 0.000 0.265 86 L C 0.494 177.381 176.870 0.030 0.000 1.015 86 L CA -0.766 54.091 54.840 0.029 0.000 0.826 86 L CB 0.847 42.920 42.059 0.024 0.000 1.373 86 L HN 1.568 nan 8.230 nan 0.000 0.450 87 R N 1.191 121.713 120.500 0.036 0.000 2.512 87 R HA 0.749 5.089 4.340 0.000 0.000 0.291 87 R C -3.189 173.130 176.300 0.033 0.000 1.097 87 R CA -0.926 55.196 56.100 0.036 0.000 0.940 87 R CB 0.507 30.834 30.300 0.046 0.000 1.198 87 R HN 0.849 nan 8.270 nan 0.000 0.429 88 P HA 0.562 nan 4.420 nan 0.000 0.274 88 P C -0.396 176.919 177.300 0.024 0.000 1.256 88 P CA -0.384 62.725 63.100 0.015 0.000 0.795 88 P CB 1.025 32.731 31.700 0.010 0.000 1.038 89 M N -2.965 116.646 119.600 0.018 0.000 2.471 89 M HA 0.651 5.132 4.480 0.000 0.000 0.284 89 M C -0.698 175.618 176.300 0.026 0.000 1.203 89 M CA -0.805 54.513 55.300 0.031 0.000 0.915 89 M CB 1.461 34.091 32.600 0.050 0.000 1.734 89 M HN 0.265 nan 8.290 nan 0.000 0.485 90 S N 3.557 119.279 115.700 0.036 0.000 2.585 90 S HA 0.770 5.240 4.470 0.000 0.000 0.273 90 S C -0.188 174.448 174.600 0.060 0.000 1.339 90 S CA -0.262 57.964 58.200 0.042 0.000 1.028 90 S CB 0.395 63.614 63.200 0.032 0.000 0.906 90 S HN 0.722 nan 8.310 nan 0.000 0.528 91 M N 2.650 122.315 119.600 0.108 0.000 2.277 91 M HA 0.357 4.837 4.480 0.000 0.000 0.282 91 M C -1.741 174.709 176.300 0.250 0.000 1.074 91 M CA -0.590 54.829 55.300 0.199 0.000 0.954 91 M CB 1.560 34.283 32.600 0.204 0.000 1.672 91 M HN 0.549 nan 8.290 nan 0.000 0.471 92 L N 5.555 126.862 121.223 0.140 0.000 2.305 92 L HA 0.745 5.085 4.340 0.000 0.000 0.284 92 L C -1.296 175.551 176.870 -0.040 0.000 1.013 92 L CA -0.039 54.737 54.840 -0.108 0.000 0.819 92 L CB 0.878 42.873 42.059 -0.106 0.000 1.227 92 L HN 0.640 nan 8.230 nan 0.000 0.417 93 Y N 2.164 122.377 120.300 -0.146 0.000 2.967 93 Y HA 0.618 5.168 4.550 0.000 0.000 0.311 93 Y C -1.665 174.107 175.900 -0.212 0.000 1.555 93 Y CA -1.669 56.335 58.100 -0.159 0.000 1.084 93 Y CB 0.543 38.975 38.460 -0.046 0.000 1.508 93 Y HN 0.314 nan 8.280 nan 0.000 0.457 94 Y N -0.139 120.254 120.300 0.155 0.000 2.387 94 Y HA 0.568 5.119 4.550 0.000 0.000 0.336 94 Y C -0.087 175.894 175.900 0.134 0.000 1.067 94 Y CA -0.380 57.759 58.100 0.065 0.000 1.114 94 Y CB 1.701 40.194 38.460 0.054 0.000 1.208 94 Y HN 0.802 nan 8.280 nan 0.000 0.458 95 D N 0.580 121.116 120.400 0.227 0.000 2.440 95 D HA 0.442 5.082 4.640 0.000 0.000 0.252 95 D C -0.004 176.366 176.300 0.117 0.000 1.180 95 D CA -0.176 53.927 54.000 0.171 0.000 0.894 95 D CB 0.296 41.170 40.800 0.123 0.000 1.111 95 D HN 0.983 nan 8.370 nan 0.000 0.544 96 D N 1.138 121.594 120.400 0.095 0.000 3.003 96 D HA 0.414 5.054 4.640 0.000 0.000 0.223 96 D C 1.477 177.806 176.300 0.048 0.000 1.204 96 D CA 1.376 55.407 54.000 0.052 0.000 0.828 96 D CB -1.776 39.047 40.800 0.039 0.000 0.918 96 D HN 2.271 nan 8.370 nan 0.000 0.401 101 I N 1.980 122.284 120.570 -0.443 0.000 3.004 101 I HA 0.756 4.926 4.170 0.000 0.000 0.305 101 I C -0.372 175.500 176.117 -0.408 0.000 1.312 101 I CA -0.522 60.574 61.300 -0.339 0.000 0.992 101 I CB 2.139 40.006 38.000 -0.222 0.000 1.282 101 I HN 0.637 nan 8.210 nan 0.000 0.449 102 K N 2.410 122.690 120.400 -0.199 0.000 2.413 102 K HA 0.977 5.297 4.320 0.000 0.000 0.257 102 K C -0.742 175.838 176.600 -0.033 0.000 0.946 102 K CA -0.574 55.638 56.287 -0.126 0.000 0.823 102 K CB 1.403 33.852 32.500 -0.086 0.000 1.109 102 K HN 0.861 nan 8.250 nan 0.000 0.427 103 K N 2.024 122.449 120.400 0.042 0.000 2.482 103 K HA 0.587 4.907 4.320 0.000 0.000 0.251 103 K C -1.404 175.238 176.600 0.071 0.000 0.936 103 K CA -0.716 55.616 56.287 0.075 0.000 0.791 103 K CB 0.932 33.520 32.500 0.147 0.000 1.213 103 K HN 0.733 nan 8.250 nan 0.000 0.428 104 D N 2.816 123.239 120.400 0.039 0.000 2.347 104 D HA 0.288 4.928 4.640 0.000 0.000 0.235 104 D C 0.033 176.349 176.300 0.026 0.000 1.149 104 D CA -0.158 53.861 54.000 0.031 0.000 0.850 104 D CB 0.947 41.758 40.800 0.018 0.000 1.061 104 D HN 0.486 nan 8.370 nan 0.000 0.487 105 I N 1.794 122.377 120.570 0.021 0.000 2.396 105 I HA 0.054 4.224 4.170 0.000 0.000 0.292 105 I C 0.664 176.774 176.117 -0.012 0.000 0.999 105 I CA -0.578 60.720 61.300 -0.003 0.000 1.310 105 I CB 1.278 39.257 38.000 -0.035 0.000 1.404 105 I HN 0.092 nan 8.210 nan 0.000 0.496 106 Q N 5.899 125.690 119.800 -0.015 0.000 2.288 106 Q HA 0.127 4.467 4.340 0.000 0.000 0.258 106 Q C 0.139 176.129 176.000 -0.016 0.000 0.957 106 Q CA 0.278 56.075 55.803 -0.011 0.000 0.919 106 Q CB 0.341 29.075 28.738 -0.006 0.000 1.185 106 Q HN 0.541 nan 8.270 nan 0.000 0.408 107 N N 4.303 123.001 118.700 -0.003 0.000 2.556 107 N HA -0.220 4.521 4.740 0.000 0.000 0.288 107 N C -0.649 174.858 175.510 -0.006 0.000 1.226 107 N CA 0.615 53.667 53.050 0.005 0.000 0.719 107 N CB -0.158 38.333 38.487 0.006 0.000 0.923 107 N HN 0.778 nan 8.380 nan 0.000 0.544 108 M N 1.357 120.959 119.600 0.003 0.000 2.393 108 M HA 0.214 4.694 4.480 0.000 0.000 0.270 108 M C 0.144 176.522 176.300 0.130 0.000 1.127 108 M CA 0.330 55.618 55.300 -0.020 0.000 1.104 108 M CB 0.481 33.005 32.600 -0.126 0.000 1.523 108 M HN 0.244 nan 8.290 nan 0.000 0.546 109 I N 1.311 121.952 120.570 0.119 0.000 2.465 109 I HA 0.290 4.460 4.170 0.000 0.000 0.291 109 I C -0.096 176.071 176.117 0.084 0.000 1.014 109 I CA -0.841 60.541 61.300 0.137 0.000 1.093 109 I CB 1.718 39.803 38.000 0.141 0.000 1.267 109 I HN -0.299 nan 8.210 nan 0.000 0.431 110 V N 5.873 125.833 119.914 0.077 0.000 2.381 110 V HA 0.176 4.296 4.120 0.000 0.000 0.257 110 V C 1.524 177.646 176.094 0.048 0.000 1.057 110 V CA 0.434 62.767 62.300 0.055 0.000 1.013 110 V CB 0.022 31.876 31.823 0.051 0.000 1.069 110 V HN 1.046 nan 8.190 nan 0.000 0.484 111 E N 4.039 124.263 120.200 0.040 0.000 2.016 111 E HA 0.116 4.466 4.350 0.000 0.000 0.190 111 E C 1.030 177.648 176.600 0.029 0.000 0.985 111 E CA 1.428 57.849 56.400 0.034 0.000 0.802 111 E CB -0.114 29.603 29.700 0.029 0.000 0.762 111 E HN 0.964 nan 8.360 nan 0.000 0.448 112 E N -1.336 118.879 120.200 0.025 0.000 2.292 112 E HA 0.592 4.942 4.350 0.000 0.000 0.272 112 E C -0.290 176.322 176.600 0.020 0.000 0.881 112 E CA -0.183 56.230 56.400 0.021 0.000 0.754 112 E CB 0.949 30.659 29.700 0.017 0.000 1.201 112 E HN 0.581 nan 8.360 nan 0.000 0.425 113 c N 0.287 118.899 118.600 0.019 0.000 2.097 113 c HA 1.076 5.646 4.570 0.000 0.000 0.316 113 c C 1.585 175.684 174.090 0.014 0.000 2.863 113 c CA 0.610 56.950 56.329 0.018 0.000 1.809 113 c CB 0.555 43.077 42.510 0.019 0.000 2.092 113 c HN 1.816 nan 8.230 nan 0.000 0.382 114 G N -1.512 107.296 108.800 0.013 0.000 2.343 114 G HA2 0.220 4.180 3.960 0.000 0.000 0.465 114 G HA3 0.220 4.180 3.960 0.000 0.000 0.465 114 G C -1.275 173.630 174.900 0.010 0.000 1.282 114 G CA -0.313 44.794 45.100 0.011 0.000 0.996 114 G HN 1.018 nan 8.290 nan 0.000 0.521 115 c N 0.383 118.988 118.600 0.008 0.000 2.411 115 c HA 0.837 5.407 4.570 0.000 0.000 0.330 115 c C 1.382 175.476 174.090 0.007 0.000 1.224 115 c CA -0.111 56.222 56.329 0.007 0.000 1.770 115 c CB 0.547 43.061 42.510 0.006 0.000 2.297 115 c HN 1.215 nan 8.230 nan 0.000 0.507 116 S N 0.000 115.704 115.700 0.007 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.204 58.200 0.006 0.000 1.107 116 S CB 0.000 63.203 63.200 0.006 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517