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 3m36_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDc DQFCHEEQNS VVcSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.599 176.600 -0.001 0.000 0.988 87 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 88 L N 0.220 121.440 121.223 -0.004 0.000 5.531 88 L HA -0.479 3.861 4.340 0.000 0.000 0.053 88 L C 1.641 178.509 176.870 -0.003 0.000 2.831 88 L CA 1.976 56.812 54.840 -0.007 0.000 1.552 88 L CB -1.590 40.463 42.059 -0.010 0.000 2.889 88 L HN 0.293 nan 8.230 nan 0.000 0.964 89 C N 0.040 119.341 119.300 0.001 0.000 2.409 89 C HA -0.105 4.355 4.460 0.000 0.000 0.284 89 C C 2.653 177.651 174.990 0.013 0.000 1.354 89 C CA 1.220 60.244 59.018 0.011 0.000 1.787 89 C CB -1.151 26.604 27.740 0.024 0.000 1.900 89 C HN 0.651 nan 8.230 nan 0.000 0.520 90 S N -0.029 115.677 115.700 0.009 0.000 2.522 90 S HA 0.036 4.506 4.470 0.000 0.000 0.227 90 S C 0.394 174.997 174.600 0.006 0.000 0.986 90 S CA 0.301 58.506 58.200 0.008 0.000 0.929 90 S CB -0.168 63.036 63.200 0.006 0.000 0.769 90 S HN 0.525 nan 8.310 nan 0.000 0.529 91 L N 2.848 124.073 121.223 0.004 0.000 2.272 91 L HA 0.421 4.761 4.340 0.000 0.000 0.284 91 L C -0.395 176.476 176.870 0.001 0.000 1.045 91 L CA 0.011 54.852 54.840 0.001 0.000 0.842 91 L CB 0.107 42.166 42.059 -0.001 0.000 1.224 91 L HN -0.068 nan 8.230 nan 0.000 0.430 92 D N 3.590 123.991 120.400 0.002 0.000 2.686 92 D HA -0.302 4.338 4.640 0.000 0.000 0.235 92 D C 0.725 177.026 176.300 0.002 0.000 1.160 92 D CA 1.417 55.417 54.000 0.001 0.000 0.645 92 D CB -0.931 39.867 40.800 -0.002 0.000 1.039 92 D HN 0.951 nan 8.370 nan 0.000 0.423 93 N N -0.932 117.773 118.700 0.008 0.000 2.693 93 N HA -0.230 4.510 4.740 0.000 0.000 0.249 93 N C 0.905 176.421 175.510 0.009 0.000 1.119 93 N CA 2.323 55.382 53.050 0.014 0.000 0.717 93 N CB -1.204 37.292 38.487 0.014 0.000 1.071 93 N HN 1.025 nan 8.380 nan 0.000 0.555 94 G N -0.165 108.636 108.800 0.002 0.000 2.203 94 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 94 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 94 G C 0.468 175.362 174.900 -0.010 0.000 1.012 94 G CA 1.016 46.113 45.100 -0.006 0.000 0.749 94 G HN 0.963 nan 8.290 nan 0.000 0.512 95 D N -2.924 117.471 120.400 -0.009 0.000 3.077 95 D HA -0.204 4.436 4.640 0.000 0.000 0.212 95 D C 0.923 177.212 176.300 -0.018 0.000 1.125 95 D CA 1.307 55.299 54.000 -0.013 0.000 0.970 95 D CB -1.723 39.069 40.800 -0.013 0.000 1.110 95 D HN 0.877 nan 8.370 nan 0.000 0.419 96 c N 0.046 118.637 118.600 -0.015 0.000 2.604 96 c HA 0.255 4.825 4.570 0.000 0.000 0.396 96 c C 1.954 176.017 174.090 -0.045 0.000 1.282 96 c CA -0.698 55.617 56.329 -0.023 0.000 2.292 96 c CB 0.888 43.398 42.510 -0.002 0.000 2.633 96 c HN 0.219 nan 8.230 nan 0.000 0.620 97 D N -0.510 119.843 120.400 -0.078 0.000 2.162 97 D HA -0.009 4.631 4.640 0.000 0.000 0.203 97 D C 1.531 177.734 176.300 -0.161 0.000 0.967 97 D CA 1.418 55.348 54.000 -0.116 0.000 0.840 97 D CB 0.319 41.028 40.800 -0.152 0.000 0.972 97 D HN 0.709 nan 8.370 nan 0.000 0.482 98 Q N -1.423 118.260 119.800 -0.195 0.000 2.964 98 Q HA 0.238 4.578 4.340 0.000 0.000 0.209 98 Q C -0.450 175.518 176.000 -0.053 0.000 1.114 98 Q CA -0.741 54.902 55.803 -0.266 0.000 0.368 98 Q CB 0.283 28.625 28.738 -0.659 0.000 5.277 98 Q HN -0.056 nan 8.270 nan 0.000 0.295 99 F N 1.252 121.190 119.950 -0.020 0.000 2.572 99 F HA 0.181 4.708 4.527 -0.000 0.000 0.370 99 F C 0.248 176.093 175.800 0.075 0.000 1.103 99 F CA -1.034 56.981 58.000 0.025 0.000 1.286 99 F CB 0.234 39.251 39.000 0.028 0.000 1.105 99 F HN 0.232 nan 8.300 nan 0.000 0.583 100 C N 6.415 125.895 119.300 0.299 0.000 2.446 100 C HA 0.627 5.087 4.460 0.000 0.000 0.329 100 C C -0.777 174.353 174.990 0.232 0.000 1.166 100 C CA -0.274 58.867 59.018 0.206 0.000 1.341 100 C CB -0.190 27.610 27.740 0.100 0.000 1.970 100 C HN 0.962 nan 8.230 nan 0.000 0.452 101 H N 2.283 121.379 119.070 0.043 0.000 2.894 101 H HA 0.666 5.222 4.556 0.000 0.000 0.368 101 H C -1.393 173.945 175.328 0.017 0.000 1.181 101 H CA -0.927 55.134 56.048 0.021 0.000 1.146 101 H CB 1.131 30.900 29.762 0.012 0.000 1.839 101 H HN 0.674 nan 8.280 nan 0.000 0.557 102 E N 1.066 121.282 120.200 0.028 0.000 2.158 102 E HA 0.369 4.719 4.350 0.000 0.000 0.271 102 E C -0.902 175.691 176.600 -0.011 0.000 0.911 102 E CA -0.678 55.698 56.400 -0.040 0.000 0.767 102 E CB 2.231 31.928 29.700 -0.005 0.000 1.120 102 E HN 0.498 nan 8.360 nan 0.000 0.405 103 E N 2.434 122.604 120.200 -0.050 0.000 2.234 103 E HA 0.152 4.502 4.350 0.000 0.000 0.266 103 E C -0.774 175.817 176.600 -0.015 0.000 0.877 103 E CA -0.846 55.549 56.400 -0.008 0.000 0.758 103 E CB 1.606 31.303 29.700 -0.005 0.000 1.170 103 E HN 0.320 nan 8.360 nan 0.000 0.415 104 Q N 1.672 121.472 119.800 -0.001 0.000 2.481 104 Q HA -0.275 4.065 4.340 0.000 0.000 0.272 104 Q C -0.419 175.576 176.000 -0.008 0.000 1.157 104 Q CA 1.059 56.860 55.803 -0.003 0.000 0.935 104 Q CB -1.989 26.746 28.738 -0.004 0.000 1.338 104 Q HN 0.798 nan 8.270 nan 0.000 0.494 105 N N -1.829 116.866 118.700 -0.008 0.000 2.735 105 N HA -0.210 4.530 4.740 0.000 0.000 0.248 105 N C -1.195 174.304 175.510 -0.018 0.000 1.083 105 N CA 1.183 54.227 53.050 -0.010 0.000 0.703 105 N CB -0.617 37.867 38.487 -0.006 0.000 1.005 105 N HN 0.513 nan 8.380 nan 0.000 0.550 106 S N -1.579 114.104 115.700 -0.029 0.000 2.599 106 S HA 0.715 5.185 4.470 0.000 0.000 0.287 106 S C -0.486 174.074 174.600 -0.068 0.000 1.105 106 S CA -0.517 57.659 58.200 -0.040 0.000 0.899 106 S CB 1.605 64.782 63.200 -0.037 0.000 1.100 106 S HN 0.126 nan 8.310 nan 0.000 0.482 107 V N 2.991 122.864 119.914 -0.068 0.000 2.530 107 V HA 0.493 4.613 4.120 0.000 0.000 0.282 107 V C -0.496 175.514 176.094 -0.140 0.000 1.048 107 V CA -0.221 62.022 62.300 -0.096 0.000 0.997 107 V CB 1.212 33.000 31.823 -0.058 0.000 0.987 107 V HN 0.668 nan 8.190 nan 0.000 0.477 108 V N 4.404 124.163 119.914 -0.260 0.000 2.525 108 V HA 0.360 4.480 4.120 0.000 0.000 0.299 108 V C -0.195 175.757 176.094 -0.237 0.000 1.034 108 V CA -0.561 61.557 62.300 -0.304 0.000 0.863 108 V CB 1.684 33.193 31.823 -0.522 0.000 0.999 108 V HN 0.991 nan 8.190 nan 0.000 0.423 109 c N 3.699 122.269 118.600 -0.050 0.000 2.364 109 c HA 0.919 5.489 4.570 0.000 0.000 0.356 109 c C 0.728 174.894 174.090 0.127 0.000 1.201 109 c CA -0.384 55.973 56.329 0.047 0.000 2.227 109 c CB 0.981 43.497 42.510 0.010 0.000 2.387 109 c HN 1.025 nan 8.230 nan 0.000 0.546 110 S N 0.130 115.936 115.700 0.176 0.000 2.671 110 S HA 0.842 5.312 4.470 0.000 0.000 0.277 110 S C -1.072 173.528 174.600 0.000 0.000 1.165 110 S CA -0.657 57.651 58.200 0.180 0.000 0.822 110 S CB 0.739 64.137 63.200 0.331 0.000 1.150 110 S HN 0.844 nan 8.310 nan 0.000 0.479 111 C N 0.585 119.858 119.300 -0.045 0.000 3.044 111 C HA 0.989 5.449 4.460 0.000 0.000 0.315 111 C C 0.938 175.794 174.990 -0.223 0.000 1.320 111 C CA -0.583 58.226 59.018 -0.348 0.000 1.582 111 C CB 0.980 28.622 27.740 -0.163 0.000 2.039 111 C HN 1.227 nan 8.230 nan 0.000 0.466 112 A N 0.678 123.285 122.820 -0.354 0.000 2.296 112 A HA 0.577 4.897 4.320 0.000 0.000 0.264 112 A C 0.165 177.885 177.584 0.227 0.000 1.097 112 A CA -0.273 51.815 52.037 0.084 0.000 0.811 112 A CB 0.166 19.213 19.000 0.079 0.000 1.072 112 A HN 0.871 nan 8.150 nan 0.000 0.495 113 R N -0.547 120.079 120.500 0.210 0.000 2.570 113 R HA 0.371 4.711 4.340 0.000 0.000 0.277 113 R C 1.117 177.483 176.300 0.109 0.000 1.039 113 R CA 1.275 57.461 56.100 0.144 0.000 1.065 113 R CB 0.190 30.552 30.300 0.103 0.000 0.964 113 R HN 1.462 nan 8.270 nan 0.000 0.428 114 G N 1.374 110.191 108.800 0.028 0.000 2.179 114 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 114 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 114 G C -0.666 174.064 174.900 -0.283 0.000 0.990 114 G CA -0.474 44.549 45.100 -0.128 0.000 0.646 114 G HN 0.533 nan 8.290 nan 0.000 0.517 115 Y N 0.392 120.681 120.300 -0.018 0.000 2.485 115 Y HA 0.697 5.247 4.550 -0.000 0.000 0.345 115 Y C 0.432 176.317 175.900 -0.025 0.000 0.998 115 Y CA -0.514 57.565 58.100 -0.035 0.000 1.059 115 Y CB 2.417 40.835 38.460 -0.070 0.000 1.234 115 Y HN 0.042 nan 8.280 nan 0.000 0.461 116 T N 3.599 118.239 114.554 0.143 0.000 2.829 116 T HA 0.336 4.686 4.350 0.000 0.000 0.280 116 T C -1.057 173.683 174.700 0.068 0.000 0.999 116 T CA -0.634 61.514 62.100 0.080 0.000 0.983 116 T CB 1.066 69.960 68.868 0.043 0.000 0.968 116 T HN 0.392 nan 8.240 nan 0.000 0.446 117 L N 3.903 125.154 121.223 0.048 0.000 2.462 117 L HA 0.551 4.891 4.340 0.000 0.000 0.272 117 L C 0.687 177.570 176.870 0.023 0.000 1.166 117 L CA 0.106 54.963 54.840 0.028 0.000 0.880 117 L CB -0.251 41.827 42.059 0.030 0.000 1.142 117 L HN 0.822 nan 8.230 nan 0.000 0.473 118 A N 3.790 126.619 122.820 0.014 0.000 2.366 118 A HA 0.127 4.447 4.320 0.000 0.000 0.250 118 A C 1.011 178.600 177.584 0.007 0.000 1.099 118 A CA 0.085 52.128 52.037 0.010 0.000 0.794 118 A CB 0.009 19.012 19.000 0.005 0.000 1.056 118 A HN 0.859 nan 8.150 nan 0.000 0.499 119 D N 0.220 120.623 120.400 0.006 0.000 2.178 119 D HA -0.157 4.483 4.640 0.000 0.000 0.201 119 D C 1.383 177.683 176.300 0.001 0.000 0.980 119 D CA 1.851 55.853 54.000 0.004 0.000 0.842 119 D CB -0.275 40.527 40.800 0.003 0.000 0.948 119 D HN 0.735 nan 8.370 nan 0.000 0.472 120 N N 0.054 118.753 118.700 -0.001 0.000 2.571 120 N HA -0.006 4.734 4.740 0.000 0.000 0.189 120 N C 1.362 176.869 175.510 -0.005 0.000 1.154 120 N CA 1.016 54.063 53.050 -0.004 0.000 0.907 120 N CB -0.461 38.022 38.487 -0.006 0.000 0.977 120 N HN 0.124 nan 8.380 nan 0.000 0.449 121 G N -0.340 108.458 108.800 -0.002 0.000 2.179 121 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 121 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 121 G C 0.681 175.576 174.900 -0.008 0.000 1.010 121 G CA 1.005 46.104 45.100 -0.002 0.000 0.736 121 G HN 0.549 nan 8.290 nan 0.000 0.513 122 K N -0.763 119.629 120.400 -0.012 0.000 2.485 122 K HA 0.542 4.862 4.320 0.000 0.000 0.200 122 K C 1.506 178.086 176.600 -0.033 0.000 1.344 122 K CA 0.357 56.632 56.287 -0.021 0.000 0.948 122 K CB 0.419 32.907 32.500 -0.020 0.000 1.454 122 K HN 0.530 nan 8.250 nan 0.000 0.502 123 A N 1.258 124.062 122.820 -0.028 0.000 2.366 123 A HA 0.317 4.637 4.320 0.000 0.000 0.249 123 A C -0.237 177.324 177.584 -0.038 0.000 1.084 123 A CA -0.139 51.877 52.037 -0.035 0.000 0.794 123 A CB 0.204 19.193 19.000 -0.017 0.000 1.034 123 A HN 0.421 nan 8.150 nan 0.000 0.491 124 C N 1.777 121.042 119.300 -0.060 0.000 2.319 124 C HA 0.572 5.032 4.460 0.000 0.000 0.323 124 C C -0.009 175.047 174.990 0.111 0.000 1.277 124 C CA -0.361 58.632 59.018 -0.041 0.000 1.517 124 C CB -0.837 26.727 27.740 -0.293 0.000 2.206 124 C HN 0.632 nan 8.230 nan 0.000 0.486 125 I N 5.121 125.790 120.570 0.165 0.000 2.377 125 I HA 0.336 4.506 4.170 0.000 0.000 0.293 125 I C -2.280 173.923 176.117 0.144 0.000 0.987 125 I CA -1.900 59.487 61.300 0.145 0.000 1.185 125 I CB 1.670 39.704 38.000 0.058 0.000 1.341 125 I HN 0.290 nan 8.210 nan 0.000 0.455 126 P HA 0.086 nan 4.420 nan 0.000 0.271 126 P C 0.585 177.792 177.300 -0.156 0.000 1.218 126 P CA -0.200 62.753 63.100 -0.244 0.000 0.780 126 P CB 0.669 32.222 31.700 -0.245 0.000 0.901 127 T N -1.273 113.167 114.554 -0.190 0.000 3.044 127 T HA 0.362 4.712 4.350 0.000 0.000 0.250 127 T C 0.799 175.435 174.700 -0.106 0.000 1.081 127 T CA 0.183 62.217 62.100 -0.110 0.000 1.040 127 T CB -0.225 68.593 68.868 -0.084 0.000 0.962 127 T HN 0.469 nan 8.240 nan 0.000 0.506 128 G N 1.386 110.101 108.800 -0.142 0.000 2.766 128 G HA2 0.578 4.539 3.960 0.000 0.000 0.288 128 G HA3 0.578 4.539 3.960 0.000 0.000 0.288 128 G C -2.133 172.660 174.900 -0.177 0.000 1.408 128 G CA -1.195 43.833 45.100 -0.120 0.000 0.852 128 G HN -0.097 nan 8.290 nan 0.000 0.487 129 P HA 0.023 nan 4.420 nan 0.000 0.226 129 P C -0.667 176.159 177.300 -0.790 0.000 1.153 129 P CA 0.903 63.721 63.100 -0.470 0.000 0.777 129 P CB 0.188 31.601 31.700 -0.479 0.000 0.794 130 Y N 1.448 121.709 120.300 -0.065 0.000 2.511 130 Y HA 0.338 4.888 4.550 0.000 0.000 0.356 130 Y C -1.884 173.962 175.900 -0.089 0.000 1.002 130 Y CA -2.836 55.229 58.100 -0.057 0.000 1.127 130 Y CB 0.173 38.611 38.460 -0.036 0.000 1.137 130 Y HN 0.013 nan 8.280 nan 0.000 0.652 131 P HA 0.118 nan 4.420 nan 0.000 0.272 131 P C 0.215 177.504 177.300 -0.018 0.000 1.223 131 P CA -0.249 62.721 63.100 -0.216 0.000 0.784 131 P CB 1.090 32.483 31.700 -0.513 0.000 0.923 132 C N -0.515 118.802 119.300 0.028 0.000 2.703 132 C HA 0.552 5.012 4.460 0.000 0.000 0.411 132 C C 1.626 176.737 174.990 0.202 0.000 1.290 132 C CA 0.470 59.567 59.018 0.132 0.000 2.054 132 C CB -0.912 26.917 27.740 0.148 0.000 2.732 132 C HN 1.025 nan 8.230 nan 0.000 0.650 133 G N 1.645 110.528 108.800 0.137 0.000 2.162 133 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 133 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 133 G C -0.139 174.823 174.900 0.105 0.000 0.976 133 G CA 0.505 45.673 45.100 0.114 0.000 0.655 133 G HN 0.856 nan 8.290 nan 0.000 0.533 134 K N 0.869 121.339 120.400 0.116 0.000 2.274 134 K HA 0.415 4.736 4.320 0.000 0.000 0.262 134 K C 0.632 177.283 176.600 0.085 0.000 0.961 134 K CA -0.494 55.851 56.287 0.096 0.000 0.833 134 K CB 1.391 33.952 32.500 0.100 0.000 1.102 134 K HN 0.517 nan 8.250 nan 0.000 0.436 135 Q N 0.650 120.490 119.800 0.065 0.000 2.392 135 Q HA 0.072 4.412 4.340 0.000 0.000 0.262 135 Q C 0.141 176.186 176.000 0.074 0.000 1.003 135 Q CA 0.218 56.057 55.803 0.060 0.000 0.888 135 Q CB 0.397 29.160 28.738 0.043 0.000 1.260 135 Q HN 0.532 nan 8.270 nan 0.000 0.435 136 T N -0.095 114.511 114.554 0.086 0.000 3.162 136 T HA 0.315 4.665 4.350 0.000 0.000 0.316 136 T C -0.237 174.509 174.700 0.076 0.000 1.182 136 T CA -0.721 61.449 62.100 0.115 0.000 1.015 136 T CB 0.033 69.003 68.868 0.171 0.000 1.089 136 T HN 0.226 nan 8.240 nan 0.000 0.646 137 L N 4.984 126.239 121.223 0.054 0.000 2.353 137 L HA 0.461 4.801 4.340 0.000 0.000 0.269 137 L C 0.582 177.471 176.870 0.031 0.000 1.085 137 L CA -0.013 54.849 54.840 0.037 0.000 0.938 137 L CB -0.597 41.477 42.059 0.026 0.000 1.312 137 L HN 0.835 nan 8.230 nan 0.000 0.429 138 E N 0.000 120.224 120.200 0.040 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.419 56.400 0.032 0.000 0.976 138 E CB 0.000 29.729 29.700 0.047 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440