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 3n7p_1_C DATA FIRST_RESID 35 DATA SEQUENCE GVTRNKIXTA QYEcYQKIXQ DPIXXXXXXX XNRTWDGWLc WXXXXXGTES DATA SEQUENCE XQLCPDYXXX XXXXXXVTKI CDQDGNWFRH PASNRTWTNY 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.907 174.900 0.012 0.000 0.946 35 G CA 0.000 45.108 45.100 0.012 0.000 0.502 36 V N 0.590 120.512 119.914 0.014 0.000 5.175 36 V HA -0.220 3.900 4.120 -0.000 0.000 0.279 36 V C 1.383 177.485 176.094 0.014 0.000 0.571 36 V CA 3.043 65.351 62.300 0.014 0.000 0.694 36 V CB -1.935 29.894 31.823 0.011 0.000 0.525 36 V HN 2.139 nan 8.190 nan 0.000 1.093 37 T N -2.639 111.925 114.554 0.017 0.000 3.332 37 T HA 0.558 4.908 4.350 -0.000 0.000 0.246 37 T C 1.436 176.150 174.700 0.024 0.000 0.943 37 T CA 1.118 63.230 62.100 0.020 0.000 0.922 37 T CB 0.470 69.351 68.868 0.022 0.000 1.086 37 T HN 1.880 nan 8.240 nan 0.000 0.590 38 R N 1.229 121.740 120.500 0.018 0.000 2.090 38 R HA 0.038 4.378 4.340 -0.000 0.000 0.228 38 R C 2.518 178.831 176.300 0.021 0.000 1.110 38 R CA 1.725 57.835 56.100 0.016 0.000 0.973 38 R CB -2.129 28.183 30.300 0.020 0.000 0.869 38 R HN 0.766 nan 8.270 nan 0.000 0.440 39 N N 0.760 119.473 118.700 0.021 0.000 2.364 39 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 39 N C 2.372 177.900 175.510 0.030 0.000 1.022 39 N CA 2.379 55.441 53.050 0.020 0.000 0.883 39 N CB -0.699 37.795 38.487 0.012 0.000 0.965 39 N HN 0.830 nan 8.380 nan 0.000 0.438 40 K N 0.205 120.633 120.400 0.047 0.000 2.025 40 K HA 0.442 4.762 4.320 -0.000 0.000 0.207 40 K C 1.856 178.543 176.600 0.144 0.000 1.049 40 K CA 1.319 57.656 56.287 0.084 0.000 0.933 40 K CB -1.701 30.861 32.500 0.103 0.000 0.714 40 K HN 1.027 nan 8.250 nan 0.000 0.438 44 A N 1.263 124.071 122.820 -0.021 0.000 1.969 44 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 44 A C 2.645 179.946 177.584 -0.472 0.000 1.169 44 A CA 2.787 54.797 52.037 -0.046 0.000 0.635 44 A CB -1.047 18.108 19.000 0.258 0.000 0.810 44 A HN 1.119 nan 8.150 nan 0.000 0.445 45 Q N -2.007 117.404 119.800 -0.649 0.000 2.049 45 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 45 Q C 2.471 178.149 176.000 -0.537 0.000 0.971 45 Q CA 2.321 57.456 55.803 -1.113 0.000 0.833 45 Q CB -1.785 26.637 28.738 -0.526 0.000 0.896 45 Q HN 1.316 nan 8.270 nan 0.000 0.434 46 Y N 0.126 120.278 120.300 -0.247 0.000 2.145 46 Y HA 0.055 4.605 4.550 -0.000 0.000 0.286 46 Y C 2.571 178.401 175.900 -0.118 0.000 1.145 46 Y CA 3.052 61.082 58.100 -0.117 0.000 1.148 46 Y CB -1.336 37.078 38.460 -0.077 0.000 0.981 46 Y HN 0.710 nan 8.280 nan 0.000 0.507 47 E N -0.984 119.127 120.200 -0.148 0.000 2.150 47 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 47 E C 2.398 178.912 176.600 -0.144 0.000 0.985 47 E CA 1.301 57.633 56.400 -0.112 0.000 0.814 47 E CB -1.568 28.082 29.700 -0.084 0.000 0.752 47 E HN 0.883 nan 8.360 nan 0.000 0.466 48 c N -0.756 117.673 118.600 -0.284 0.000 2.453 48 c HA -0.053 4.517 4.570 -0.000 0.000 0.277 48 c C 2.478 176.393 174.090 -0.292 0.000 1.262 48 c CA 1.244 57.375 56.329 -0.330 0.000 1.718 48 c CB -1.252 40.919 42.510 -0.564 0.000 2.031 48 c HN 0.746 nan 8.230 nan 0.000 0.480 49 Y N 0.440 120.602 120.300 -0.230 0.000 2.373 49 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 49 Y C 2.963 178.807 175.900 -0.093 0.000 1.129 49 Y CA 1.688 59.698 58.100 -0.149 0.000 1.226 49 Y CB -0.555 37.800 38.460 -0.175 0.000 1.000 49 Y HN 0.514 nan 8.280 nan 0.000 0.549 50 Q N 0.932 120.755 119.800 0.038 0.000 2.230 50 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 50 Q C 2.056 178.059 176.000 0.005 0.000 0.963 50 Q CA 1.795 57.607 55.803 0.014 0.000 0.866 50 Q CB -0.990 27.743 28.738 -0.009 0.000 0.931 50 Q HN 0.593 nan 8.270 nan 0.000 0.452 51 K N -0.352 120.041 120.400 -0.012 0.000 2.305 51 K HA 0.588 4.908 4.320 -0.000 0.000 0.199 51 K C 1.470 178.075 176.600 0.008 0.000 1.047 51 K CA 0.824 57.107 56.287 -0.006 0.000 0.976 51 K CB -1.168 31.322 32.500 -0.017 0.000 0.765 51 K HN 1.069 nan 8.250 nan 0.000 0.474 55 D N -0.839 119.575 120.400 0.023 0.000 2.622 55 D HA 0.915 5.555 4.640 -0.000 0.000 0.255 55 D C -1.812 174.505 176.300 0.028 0.000 1.246 55 D CA -0.271 53.745 54.000 0.026 0.000 0.795 55 D CB 0.612 41.432 40.800 0.033 0.000 1.369 55 D HN 1.140 nan 8.370 nan 0.000 0.425 56 P HA 0.701 nan 4.420 nan 0.000 0.264 56 P C 0.566 177.885 177.300 0.032 0.000 1.236 56 P CA 0.935 64.051 63.100 0.027 0.000 0.811 56 P CB -0.856 30.859 31.700 0.026 0.000 0.840 67 R N -0.015 120.613 120.500 0.214 0.000 2.585 67 R HA 0.830 5.170 4.340 -0.000 0.000 0.275 67 R C 0.874 177.178 176.300 0.007 0.000 1.018 67 R CA 1.292 57.478 56.100 0.143 0.000 1.072 67 R CB -0.779 29.589 30.300 0.113 0.000 0.953 67 R HN 2.352 nan 8.270 nan 0.000 0.419 68 T N 0.297 114.760 114.554 -0.151 0.000 2.787 68 T HA 0.615 4.965 4.350 -0.000 0.000 0.297 68 T C -1.202 173.404 174.700 -0.157 0.000 1.221 68 T CA -0.659 61.337 62.100 -0.173 0.000 1.006 68 T CB 1.327 70.029 68.868 -0.277 0.000 1.328 68 T HN 0.941 nan 8.240 nan 0.000 0.509 69 W N 3.362 124.461 121.300 -0.334 0.000 2.529 69 W HA 0.451 5.111 4.660 -0.000 0.000 0.321 69 W C -0.737 175.654 176.519 -0.213 0.000 1.047 69 W CA -0.632 56.518 57.345 -0.325 0.000 1.216 69 W CB 1.646 30.789 29.460 -0.529 0.000 1.357 69 W HN 0.880 nan 8.180 nan 0.000 0.489 70 D N 2.423 122.415 120.400 -0.680 0.000 2.349 70 D HA 0.169 4.809 4.640 -0.000 0.000 0.214 70 D C 1.520 177.338 176.300 -0.802 0.000 1.063 70 D CA 0.548 54.173 54.000 -0.624 0.000 0.847 70 D CB 0.255 40.779 40.800 -0.460 0.000 0.933 70 D HN 0.763 nan 8.370 nan 0.000 0.513 71 G N -0.348 107.502 108.800 -1.583 0.000 2.241 71 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 71 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 71 G C 0.727 175.272 174.900 -0.592 0.000 0.998 71 G CA 0.219 44.747 45.100 -0.953 0.000 0.621 71 G HN 0.382 nan 8.290 nan 0.000 0.519 72 W N -0.329 120.270 121.300 -1.169 0.000 3.330 72 W HA 0.588 5.248 4.660 0.000 0.000 0.243 72 W C 1.208 177.397 176.519 -0.550 0.000 0.954 72 W CA 1.109 58.010 57.345 -0.740 0.000 2.074 72 W CB 0.284 29.460 29.460 -0.472 0.000 1.096 72 W HN 0.528 nan 8.180 nan 0.000 0.643 73 L N 0.179 121.240 121.223 -0.270 0.000 2.323 73 L HA 0.644 4.984 4.340 -0.000 0.000 0.265 73 L C -0.546 176.378 176.870 0.091 0.000 1.012 73 L CA -0.691 54.175 54.840 0.043 0.000 0.820 73 L CB 0.832 42.953 42.059 0.103 0.000 1.334 73 L HN 0.049 nan 8.230 nan 0.000 0.427 74 c N 0.536 119.331 118.600 0.325 0.000 2.452 74 c HA 0.909 5.479 4.570 -0.000 0.000 0.379 74 c C 0.496 174.656 174.090 0.117 0.000 1.275 74 c CA 0.139 56.641 56.329 0.288 0.000 2.056 74 c CB -0.477 42.163 42.510 0.216 0.000 2.506 74 c HN 1.465 nan 8.230 nan 0.000 0.560 82 T N 1.121 115.606 114.554 -0.115 0.000 2.933 82 T HA 0.488 4.838 4.350 -0.000 0.000 0.306 82 T C 0.390 175.006 174.700 -0.139 0.000 1.045 82 T CA 1.529 63.566 62.100 -0.104 0.000 1.143 82 T CB -0.185 68.634 68.868 -0.083 0.000 1.003 82 T HN 1.238 nan 8.240 nan 0.000 0.540 83 E N 2.417 122.564 120.200 -0.089 0.000 2.261 83 E HA 0.627 4.977 4.350 -0.000 0.000 0.239 83 E C 0.740 177.327 176.600 -0.021 0.000 0.991 83 E CA -0.090 56.269 56.400 -0.070 0.000 0.847 83 E CB -0.525 29.143 29.700 -0.052 0.000 1.223 83 E HN 1.281 nan 8.360 nan 0.000 0.446 87 L N 0.007 121.246 121.223 0.026 0.000 2.360 87 L HA 0.706 5.046 4.340 -0.000 0.000 0.276 87 L C 1.373 178.247 176.870 0.008 0.000 1.121 87 L CA -0.221 54.626 54.840 0.012 0.000 0.845 87 L CB -0.871 41.186 42.059 -0.004 0.000 1.143 87 L HN 2.093 nan 8.230 nan 0.000 0.452 88 C N 3.673 122.982 119.300 0.015 0.000 2.638 88 C HA 0.573 5.033 4.460 -0.000 0.000 0.410 88 C C 0.031 174.984 174.990 -0.061 0.000 1.404 88 C CA 0.213 59.244 59.018 0.022 0.000 1.651 88 C CB -1.389 26.382 27.740 0.051 0.000 2.495 88 C HN 1.324 nan 8.230 nan 0.000 0.606 89 P HA 0.587 nan 4.420 nan 0.000 0.284 89 P C -0.082 176.900 177.300 -0.530 0.000 1.253 89 P CA 0.747 63.587 63.100 -0.433 0.000 0.800 89 P CB 0.586 31.823 31.700 -0.771 0.000 0.961 90 D N 1.525 121.682 120.400 -0.405 0.000 2.398 90 D HA 0.429 5.069 4.640 -0.000 0.000 0.250 90 D C -0.109 175.999 176.300 -0.320 0.000 1.287 90 D CA 0.109 53.954 54.000 -0.259 0.000 0.992 90 D CB -0.804 39.903 40.800 -0.155 0.000 1.071 90 D HN 0.439 nan 8.370 nan 0.000 0.514 102 T N 0.718 115.301 114.554 0.049 0.000 2.841 102 T HA 1.290 5.640 4.350 -0.000 0.000 0.296 102 T C -0.293 174.462 174.700 0.093 0.000 1.166 102 T CA 0.063 62.203 62.100 0.066 0.000 1.007 102 T CB 1.724 70.622 68.868 0.050 0.000 1.253 102 T HN 2.503 nan 8.240 nan 0.000 0.511 103 K N -0.088 120.395 120.400 0.137 0.000 2.606 103 K HA 0.859 5.179 4.320 -0.000 0.000 0.259 103 K C -0.433 176.260 176.600 0.155 0.000 1.001 103 K CA -0.046 56.386 56.287 0.242 0.000 0.881 103 K CB -0.170 32.598 32.500 0.447 0.000 1.288 103 K HN 2.138 nan 8.250 nan 0.000 0.452 104 I N -0.387 120.248 120.570 0.109 0.000 2.581 104 I HA 0.735 4.905 4.170 -0.000 0.000 0.288 104 I C 0.884 176.931 176.117 -0.116 0.000 1.047 104 I CA -0.381 60.898 61.300 -0.035 0.000 1.374 104 I CB -0.095 37.849 38.000 -0.094 0.000 1.423 104 I HN 1.601 nan 8.210 nan 0.000 0.549 105 C N 4.105 123.223 119.300 -0.303 0.000 2.340 105 C HA 0.792 5.252 4.460 -0.000 0.000 0.323 105 C C 0.620 175.490 174.990 -0.200 0.000 1.260 105 C CA -0.034 58.701 59.018 -0.472 0.000 1.464 105 C CB -0.137 27.114 27.740 -0.815 0.000 2.156 105 C HN 1.445 nan 8.230 nan 0.000 0.476 106 D N 1.952 122.303 120.400 -0.081 0.000 2.419 106 D HA 0.462 5.102 4.640 -0.000 0.000 0.236 106 D C 1.189 177.462 176.300 -0.046 0.000 1.165 106 D CA 0.904 54.897 54.000 -0.013 0.000 0.882 106 D CB 0.490 41.315 40.800 0.041 0.000 1.201 106 D HN 1.515 nan 8.370 nan 0.000 0.443 107 Q N -1.168 118.617 119.800 -0.025 0.000 2.291 107 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 107 Q C 1.997 177.987 176.000 -0.018 0.000 0.976 107 Q CA 2.226 58.013 55.803 -0.027 0.000 0.875 107 Q CB -1.128 27.599 28.738 -0.018 0.000 0.927 107 Q HN 1.072 nan 8.270 nan 0.000 0.450 108 D N -1.837 118.559 120.400 -0.006 0.000 2.328 108 D HA 0.398 5.038 4.640 -0.000 0.000 0.226 108 D C 1.624 177.928 176.300 0.006 0.000 1.066 108 D CA 1.152 55.154 54.000 0.004 0.000 0.861 108 D CB -0.344 40.465 40.800 0.014 0.000 0.912 108 D HN 1.218 nan 8.370 nan 0.000 0.521 109 G N 0.403 109.195 108.800 -0.012 0.000 2.490 109 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.214 109 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.214 109 G C 0.599 175.495 174.900 -0.007 0.000 1.151 109 G CA 0.022 45.115 45.100 -0.012 0.000 0.684 109 G HN 0.670 nan 8.290 nan 0.000 0.518 110 N N 0.627 119.355 118.700 0.046 0.000 2.307 110 N HA 0.195 4.935 4.740 -0.000 0.000 0.230 110 N C -0.058 175.519 175.510 0.112 0.000 1.297 110 N CA 0.576 53.701 53.050 0.124 0.000 0.884 110 N CB 0.366 38.921 38.487 0.113 0.000 1.115 110 N HN 0.449 nan 8.380 nan 0.000 0.436 111 W N 0.004 121.346 121.300 0.070 0.000 2.183 111 W HA 0.283 4.943 4.660 -0.000 0.000 0.348 111 W C 0.660 177.260 176.519 0.135 0.000 1.257 111 W CA -0.582 56.827 57.345 0.106 0.000 1.324 111 W CB 0.159 29.673 29.460 0.091 0.000 1.144 111 W HN 0.297 nan 8.180 nan 0.000 0.622 112 F N 3.666 123.798 119.950 0.303 0.000 2.571 112 F HA 0.152 4.679 4.527 -0.000 0.000 0.384 112 F C 0.418 176.373 175.800 0.259 0.000 1.058 112 F CA -0.041 58.094 58.000 0.225 0.000 1.200 112 F CB 0.172 39.307 39.000 0.225 0.000 1.077 112 F HN 0.118 nan 8.300 nan 0.000 0.558 113 R N 5.239 125.375 120.500 -0.607 0.000 2.295 113 R HA 0.129 4.469 4.340 -0.000 0.000 0.324 113 R C -0.408 175.293 176.300 -0.998 0.000 0.968 113 R CA -0.946 54.830 56.100 -0.540 0.000 0.837 113 R CB 0.788 30.968 30.300 -0.199 0.000 1.133 113 R HN 0.634 nan 8.270 nan 0.000 0.450 114 H N 5.112 123.696 119.070 -0.810 0.000 2.964 114 H HA 0.010 4.566 4.556 -0.000 0.000 0.328 114 H C -1.660 173.472 175.328 -0.325 0.000 1.030 114 H CA -1.279 54.402 56.048 -0.611 0.000 1.445 114 H CB 1.312 30.818 29.762 -0.426 0.000 1.449 114 H HN 0.360 nan 8.280 nan 0.000 0.581 115 P HA -0.137 nan 4.420 nan 0.000 0.215 115 P C 1.107 178.441 177.300 0.056 0.000 1.153 115 P CA 2.065 65.130 63.100 -0.058 0.000 0.853 115 P CB 0.052 31.698 31.700 -0.089 0.000 0.788 116 A N -0.465 122.484 122.820 0.216 0.000 2.015 116 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 116 A C 2.136 179.732 177.584 0.019 0.000 1.163 116 A CA 2.207 54.301 52.037 0.096 0.000 0.646 116 A CB -1.039 18.005 19.000 0.074 0.000 0.806 116 A HN 0.379 nan 8.150 nan 0.000 0.448 117 S N -3.025 112.682 115.700 0.013 0.000 2.593 117 S HA 0.149 4.619 4.470 -0.000 0.000 0.235 117 S C 0.636 175.223 174.600 -0.021 0.000 1.059 117 S CA 0.659 58.841 58.200 -0.030 0.000 0.953 117 S CB -0.087 63.070 63.200 -0.072 0.000 0.897 117 S HN 0.507 nan 8.310 nan 0.000 0.507 118 N N 1.506 120.192 118.700 -0.023 0.000 2.780 118 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 118 N C -0.239 175.251 175.510 -0.033 0.000 1.102 118 N CA 0.763 53.788 53.050 -0.042 0.000 0.697 118 N CB -1.394 37.076 38.487 -0.029 0.000 1.028 118 N HN 0.795 nan 8.380 nan 0.000 0.554 119 R N -0.660 119.828 120.500 -0.019 0.000 2.598 119 R HA 0.481 4.821 4.340 -0.000 0.000 0.279 119 R C -0.523 175.790 176.300 0.022 0.000 0.984 119 R CA -0.320 55.785 56.100 0.009 0.000 0.999 119 R CB 0.757 31.072 30.300 0.026 0.000 1.114 119 R HN 0.107 nan 8.270 nan 0.000 0.493 120 T N 3.661 118.232 114.554 0.028 0.000 2.775 120 T HA 0.043 4.393 4.350 -0.000 0.000 0.287 120 T C -1.118 173.649 174.700 0.113 0.000 0.909 120 T CA 0.161 62.296 62.100 0.059 0.000 1.081 120 T CB -0.249 68.633 68.868 0.023 0.000 0.891 120 T HN 0.396 nan 8.240 nan 0.000 0.544 121 W N 3.231 124.539 121.300 0.015 0.000 2.417 121 W HA 0.440 5.100 4.660 -0.000 0.000 0.317 121 W C -0.048 176.644 176.519 0.289 0.000 1.121 121 W CA -0.322 57.110 57.345 0.145 0.000 1.208 121 W CB 1.085 30.687 29.460 0.235 0.000 1.253 121 W HN 0.325 nan 8.180 nan 0.000 0.533 122 T N 5.919 120.210 114.554 -0.439 0.000 2.807 122 T HA 0.138 4.488 4.350 -0.000 0.000 0.279 122 T C -0.382 173.799 174.700 -0.865 0.000 0.993 122 T CA -0.660 61.215 62.100 -0.374 0.000 0.970 122 T CB 0.689 69.391 68.868 -0.277 0.000 0.950 122 T HN 0.259 nan 8.240 nan 0.000 0.441 123 N N 1.914 120.417 118.700 -0.327 0.000 2.513 123 N HA 0.447 5.187 4.740 -0.000 0.000 0.268 123 N C -0.453 174.976 175.510 -0.136 0.000 1.180 123 N CA 0.270 53.220 53.050 -0.166 0.000 0.948 123 N CB 0.196 38.770 38.487 0.145 0.000 1.083 123 N HN 0.725 nan 8.380 nan 0.000 0.455 124 Y N 0.000 120.265 120.300 -0.058 0.000 2.660 124 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 124 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 124 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 124 Y HN 0.000 nan 8.280 nan 0.000 0.758