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 2ei8_1_B DATA FIRST_RESID 85 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLE 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.701 174.700 0.001 0.000 1.109 85 T CA 0.000 62.100 62.100 0.001 0.000 1.349 85 T CB 0.000 68.868 68.868 0.001 0.000 0.612 86 R N 0.649 121.149 120.500 0.001 0.000 2.370 86 R HA 0.796 5.136 4.340 -0.000 0.000 0.309 86 R C 0.225 176.526 176.300 0.002 0.000 1.059 86 R CA 0.254 56.355 56.100 0.001 0.000 0.981 86 R CB -0.892 29.409 30.300 0.002 0.000 0.972 86 R HN 1.451 nan 8.270 nan 0.000 0.437 87 K N 1.772 122.173 120.400 0.002 0.000 2.352 87 K HA 0.876 5.196 4.320 -0.000 0.000 0.240 87 K C 1.039 177.641 176.600 0.003 0.000 1.017 87 K CA -0.007 56.281 56.287 0.002 0.000 0.851 87 K CB 0.542 33.043 32.500 0.002 0.000 1.261 87 K HN 0.998 nan 8.250 nan 0.000 0.451 88 L N -1.362 119.863 121.223 0.004 0.000 6.032 88 L HA -0.417 3.923 4.340 -0.000 0.000 0.053 88 L C 2.031 178.905 176.870 0.006 0.000 2.286 88 L CA 1.499 56.342 54.840 0.005 0.000 1.682 88 L CB -1.799 40.263 42.059 0.005 0.000 2.737 88 L HN 0.904 nan 8.230 nan 0.000 0.986 89 c N -0.151 118.455 118.600 0.009 0.000 2.449 89 c HA -0.056 4.514 4.570 -0.000 0.000 0.283 89 c C 2.600 176.695 174.090 0.009 0.000 1.453 89 c CA 1.109 57.445 56.329 0.012 0.000 1.779 89 c CB -0.958 41.561 42.510 0.015 0.000 1.779 89 c HN 0.583 nan 8.230 nan 0.000 0.546 90 S N -0.110 115.594 115.700 0.006 0.000 2.501 90 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 90 S C 0.435 175.038 174.600 0.004 0.000 0.997 90 S CA 0.060 58.263 58.200 0.005 0.000 0.919 90 S CB -0.091 63.111 63.200 0.003 0.000 0.778 90 S HN 0.492 nan 8.310 nan 0.000 0.523 91 L N 3.180 124.405 121.223 0.004 0.000 2.282 91 L HA 0.347 4.687 4.340 -0.000 0.000 0.287 91 L C -0.275 176.596 176.870 0.002 0.000 1.075 91 L CA 0.129 54.970 54.840 0.003 0.000 0.839 91 L CB -0.468 41.592 42.059 0.002 0.000 1.219 91 L HN -0.011 nan 8.230 nan 0.000 0.434 92 D N 3.551 123.952 120.400 0.002 0.000 2.701 92 D HA -0.303 4.337 4.640 -0.000 0.000 0.235 92 D C 0.746 177.047 176.300 0.001 0.000 1.155 92 D CA 1.369 55.370 54.000 0.001 0.000 0.649 92 D CB -0.967 39.832 40.800 -0.001 0.000 1.050 92 D HN 0.918 nan 8.370 nan 0.000 0.425 93 N N -1.124 117.579 118.700 0.005 0.000 2.741 93 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 93 N C 0.978 176.493 175.510 0.008 0.000 1.112 93 N CA 2.372 55.428 53.050 0.009 0.000 0.750 93 N CB -1.240 37.251 38.487 0.006 0.000 1.119 93 N HN 1.120 nan 8.380 nan 0.000 0.561 94 G N -0.497 108.306 108.800 0.006 0.000 2.166 94 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 94 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 94 G C 0.473 175.374 174.900 0.001 0.000 0.986 94 G CA 0.977 46.080 45.100 0.005 0.000 0.683 94 G HN 0.944 nan 8.290 nan 0.000 0.527 95 D N -2.783 117.616 120.400 -0.003 0.000 2.911 95 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 95 D C 0.884 177.176 176.300 -0.014 0.000 1.041 95 D CA 1.263 55.259 54.000 -0.007 0.000 1.013 95 D CB -1.759 39.037 40.800 -0.006 0.000 1.093 95 D HN 0.887 nan 8.370 nan 0.000 0.431 96 c N 0.450 119.042 118.600 -0.013 0.000 2.605 96 c HA 0.226 4.796 4.570 -0.000 0.000 0.404 96 c C 1.922 175.982 174.090 -0.050 0.000 1.284 96 c CA -0.654 55.659 56.329 -0.027 0.000 2.199 96 c CB 0.831 43.333 42.510 -0.012 0.000 2.647 96 c HN 0.213 nan 8.230 nan 0.000 0.604 97 D N -0.286 120.065 120.400 -0.082 0.000 2.183 97 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 97 D C 1.514 177.718 176.300 -0.160 0.000 0.969 97 D CA 1.431 55.363 54.000 -0.113 0.000 0.842 97 D CB 0.310 41.024 40.800 -0.144 0.000 0.957 97 D HN 0.712 nan 8.370 nan 0.000 0.484 98 Q N -1.384 118.292 119.800 -0.207 0.000 3.047 98 Q HA 0.239 4.579 4.340 -0.000 0.000 0.211 98 Q C -0.481 175.458 176.000 -0.102 0.000 1.151 98 Q CA -0.722 54.903 55.803 -0.297 0.000 0.364 98 Q CB 0.289 28.621 28.738 -0.676 0.000 5.593 98 Q HN -0.056 nan 8.270 nan 0.000 0.295 99 F N 1.318 121.233 119.950 -0.059 0.000 2.538 99 F HA 0.214 4.741 4.527 0.000 0.000 0.371 99 F C 0.221 176.004 175.800 -0.028 0.000 1.087 99 F CA -1.178 56.800 58.000 -0.037 0.000 1.250 99 F CB 0.296 39.279 39.000 -0.029 0.000 1.110 99 F HN 0.231 nan 8.300 nan 0.000 0.570 100 c N 3.831 122.536 118.600 0.174 0.000 2.369 100 c HA 0.851 5.421 4.570 -0.000 0.000 0.322 100 c C 0.040 174.168 174.090 0.064 0.000 1.258 100 c CA -0.034 56.348 56.329 0.088 0.000 1.487 100 c CB -0.760 41.782 42.510 0.053 0.000 2.165 100 c HN 1.053 nan 8.230 nan 0.000 0.483 101 H N 2.644 121.743 119.070 0.049 0.000 2.637 101 H HA 0.785 5.341 4.556 -0.000 0.000 0.363 101 H C -1.105 174.234 175.328 0.019 0.000 1.131 101 H CA -0.478 55.585 56.048 0.026 0.000 1.183 101 H CB 1.029 30.804 29.762 0.023 0.000 1.637 101 H HN 0.850 nan 8.280 nan 0.000 0.531 102 E N 1.507 121.714 120.200 0.011 0.000 2.134 102 E HA 0.359 4.709 4.350 -0.000 0.000 0.278 102 E C -0.892 175.712 176.600 0.006 0.000 0.959 102 E CA -0.326 56.079 56.400 0.008 0.000 0.783 102 E CB 1.698 31.401 29.700 0.006 0.000 1.095 102 E HN 0.696 nan 8.360 nan 0.000 0.399 103 E N 2.613 122.817 120.200 0.007 0.000 2.234 103 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 103 E C 0.317 176.920 176.600 0.005 0.000 0.877 103 E CA -0.100 56.304 56.400 0.006 0.000 0.758 103 E CB 1.714 31.419 29.700 0.008 0.000 1.170 103 E HN 0.647 nan 8.360 nan 0.000 0.415 104 Q N 2.437 122.239 119.800 0.004 0.000 1.669 104 Q HA -0.278 4.062 4.340 -0.000 0.000 0.383 104 Q C -0.053 175.949 176.000 0.003 0.000 0.879 104 Q CA 1.935 57.740 55.803 0.003 0.000 0.787 104 Q CB -1.291 27.449 28.738 0.003 0.000 3.896 104 Q HN 0.655 nan 8.270 nan 0.000 0.687 105 N N 1.356 120.058 118.700 0.003 0.000 2.546 105 N HA 0.438 5.178 4.740 -0.000 0.000 0.286 105 N C -0.771 174.742 175.510 0.004 0.000 1.259 105 N CA 0.888 53.940 53.050 0.003 0.000 0.939 105 N CB 0.474 38.963 38.487 0.002 0.000 1.243 105 N HN 1.117 nan 8.380 nan 0.000 0.511 106 S N -2.067 113.636 115.700 0.005 0.000 2.595 106 S HA 0.510 4.980 4.470 -0.000 0.000 0.281 106 S C -0.447 174.158 174.600 0.008 0.000 1.117 106 S CA -0.643 57.560 58.200 0.006 0.000 0.873 106 S CB 1.848 65.052 63.200 0.006 0.000 1.108 106 S HN -0.176 nan 8.310 nan 0.000 0.477 107 V N 1.998 121.917 119.914 0.009 0.000 2.583 107 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 107 V C -0.502 175.601 176.094 0.015 0.000 1.051 107 V CA -0.244 62.064 62.300 0.012 0.000 1.010 107 V CB 1.261 33.090 31.823 0.010 0.000 0.988 107 V HN 0.775 nan 8.190 nan 0.000 0.478 108 V N 4.641 124.568 119.914 0.021 0.000 2.483 108 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 108 V C -0.145 175.971 176.094 0.037 0.000 1.027 108 V CA -0.609 61.706 62.300 0.025 0.000 0.855 108 V CB 1.645 33.483 31.823 0.026 0.000 0.995 108 V HN 0.975 nan 8.190 nan 0.000 0.424 109 c N 3.892 122.511 118.600 0.031 0.000 2.398 109 c HA 0.906 5.476 4.570 -0.000 0.000 0.364 109 c C 0.857 174.975 174.090 0.047 0.000 1.219 109 c CA -0.243 56.106 56.329 0.034 0.000 2.312 109 c CB 0.914 43.426 42.510 0.004 0.000 2.428 109 c HN 1.069 nan 8.230 nan 0.000 0.564 110 S N 0.155 115.895 115.700 0.067 0.000 2.790 110 S HA 0.824 5.294 4.470 -0.000 0.000 0.292 110 S C -1.271 173.258 174.600 -0.118 0.000 1.197 110 S CA -0.630 57.607 58.200 0.063 0.000 0.851 110 S CB 0.888 64.199 63.200 0.184 0.000 1.217 110 S HN 0.808 nan 8.310 nan 0.000 0.526 111 c N 0.850 119.357 118.600 -0.155 0.000 2.985 111 c HA 0.914 5.484 4.570 -0.000 0.000 0.314 111 c C 0.836 174.741 174.090 -0.309 0.000 1.215 111 c CA -0.415 55.645 56.329 -0.449 0.000 1.414 111 c CB 0.995 43.401 42.510 -0.172 0.000 1.842 111 c HN 1.259 nan 8.230 nan 0.000 0.477 112 A N 1.935 124.461 122.820 -0.490 0.000 2.521 112 A HA 0.338 4.658 4.320 -0.000 0.000 0.237 112 A C 0.385 178.082 177.584 0.189 0.000 1.087 112 A CA 0.222 52.278 52.037 0.031 0.000 0.777 112 A CB 0.147 19.161 19.000 0.024 0.000 1.035 112 A HN 0.887 nan 8.150 nan 0.000 0.510 113 R N 0.141 120.762 120.500 0.201 0.000 2.570 113 R HA 0.353 4.693 4.340 -0.000 0.000 0.277 113 R C 1.166 177.561 176.300 0.157 0.000 1.039 113 R CA 0.936 57.128 56.100 0.154 0.000 1.065 113 R CB -0.049 30.319 30.300 0.114 0.000 0.964 113 R HN 1.610 nan 8.270 nan 0.000 0.428 114 G N 1.148 110.000 108.800 0.086 0.000 2.176 114 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 114 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 114 G C -0.641 174.159 174.900 -0.167 0.000 0.986 114 G CA -0.318 44.764 45.100 -0.031 0.000 0.643 114 G HN 0.544 nan 8.290 nan 0.000 0.522 115 Y N -0.188 120.099 120.300 -0.022 0.000 2.524 115 Y HA 0.735 5.285 4.550 -0.000 0.000 0.344 115 Y C 0.484 176.365 175.900 -0.032 0.000 1.012 115 Y CA -0.206 57.870 58.100 -0.040 0.000 1.068 115 Y CB 2.324 40.739 38.460 -0.076 0.000 1.249 115 Y HN 0.117 nan 8.280 nan 0.000 0.468 116 T N 2.838 117.466 114.554 0.123 0.000 2.823 116 T HA 0.443 4.793 4.350 -0.000 0.000 0.279 116 T C -1.141 173.597 174.700 0.062 0.000 0.998 116 T CA -0.673 61.468 62.100 0.069 0.000 0.994 116 T CB 0.446 69.332 68.868 0.030 0.000 0.960 116 T HN 0.513 nan 8.240 nan 0.000 0.448 117 L N 5.067 126.313 121.223 0.037 0.000 2.455 117 L HA 0.568 4.907 4.340 -0.000 0.000 0.272 117 L C 0.691 177.570 176.870 0.015 0.000 1.174 117 L CA 0.379 55.229 54.840 0.017 0.000 0.869 117 L CB -0.096 41.970 42.059 0.013 0.000 1.130 117 L HN 0.866 nan 8.230 nan 0.000 0.474 118 A N 3.636 126.462 122.820 0.010 0.000 2.296 118 A HA 0.197 4.516 4.320 -0.000 0.000 0.264 118 A C 1.000 178.587 177.584 0.005 0.000 1.097 118 A CA -0.129 51.913 52.037 0.008 0.000 0.811 118 A CB 0.058 19.061 19.000 0.005 0.000 1.072 118 A HN 0.849 nan 8.150 nan 0.000 0.495 119 D N 0.428 120.830 120.400 0.004 0.000 2.221 119 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 119 D C 1.285 177.586 176.300 0.002 0.000 0.982 119 D CA 1.848 55.849 54.000 0.003 0.000 0.857 119 D CB -0.234 40.568 40.800 0.002 0.000 0.934 119 D HN 0.722 nan 8.370 nan 0.000 0.475 120 N N 0.100 118.801 118.700 0.001 0.000 2.521 120 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 120 N C 1.380 176.889 175.510 -0.000 0.000 1.146 120 N CA 1.031 54.081 53.050 -0.000 0.000 0.893 120 N CB -0.403 38.083 38.487 -0.002 0.000 0.975 120 N HN 0.134 nan 8.380 nan 0.000 0.451 121 G N -0.327 108.474 108.800 0.001 0.000 2.168 121 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 121 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 121 G C 0.729 175.627 174.900 -0.003 0.000 0.997 121 G CA 1.070 46.172 45.100 0.002 0.000 0.708 121 G HN 0.556 nan 8.290 nan 0.000 0.520 122 K N -0.829 119.566 120.400 -0.009 0.000 2.606 122 K HA 0.563 4.883 4.320 -0.000 0.000 0.199 122 K C 1.456 178.037 176.600 -0.032 0.000 1.403 122 K CA 0.372 56.649 56.287 -0.017 0.000 1.011 122 K CB 0.428 32.919 32.500 -0.014 0.000 1.623 122 K HN 0.529 nan 8.250 nan 0.000 0.512 123 A N 1.052 123.857 122.820 -0.025 0.000 2.332 123 A HA 0.363 4.683 4.320 -0.000 0.000 0.258 123 A C -0.321 177.246 177.584 -0.029 0.000 1.087 123 A CA -0.213 51.806 52.037 -0.030 0.000 0.802 123 A CB 0.277 19.269 19.000 -0.013 0.000 1.042 123 A HN 0.410 nan 8.150 nan 0.000 0.489 124 c N 2.446 121.022 118.600 -0.039 0.000 2.322 124 c HA 0.588 5.158 4.570 -0.000 0.000 0.324 124 c C -0.271 173.907 174.090 0.147 0.000 1.284 124 c CA -0.581 55.748 56.329 -0.000 0.000 1.606 124 c CB -0.218 42.173 42.510 -0.198 0.000 2.251 124 c HN 0.578 nan 8.230 nan 0.000 0.502 125 I N 4.679 125.355 120.570 0.177 0.000 2.404 125 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 125 I C -2.362 173.793 176.117 0.063 0.000 0.992 125 I CA -3.014 58.363 61.300 0.128 0.000 1.149 125 I CB 1.255 39.279 38.000 0.039 0.000 1.315 125 I HN 0.248 nan 8.210 nan 0.000 0.446 126 P HA 0.119 nan 4.420 nan 0.000 0.271 126 P C 0.963 178.122 177.300 -0.234 0.000 1.216 126 P CA 0.021 62.852 63.100 -0.448 0.000 0.771 126 P CB 0.531 31.986 31.700 -0.409 0.000 0.864 127 T N -0.183 114.236 114.554 -0.225 0.000 3.081 127 T HA 0.328 4.678 4.350 -0.000 0.000 0.255 127 T C 0.810 175.444 174.700 -0.110 0.000 1.113 127 T CA 0.496 62.524 62.100 -0.120 0.000 1.082 127 T CB -0.333 68.487 68.868 -0.079 0.000 0.939 127 T HN 0.485 nan 8.240 nan 0.000 0.506 128 G N 1.093 109.806 108.800 -0.145 0.000 2.706 128 G HA2 0.608 4.568 3.960 -0.000 0.000 0.307 128 G HA3 0.608 4.568 3.960 -0.000 0.000 0.307 128 G C -3.190 171.629 174.900 -0.136 0.000 1.307 128 G CA -1.257 43.779 45.100 -0.107 0.000 0.790 128 G HN 0.113 nan 8.290 nan 0.000 0.503 129 P HA 0.429 nan 4.420 nan 0.000 0.275 129 P C -1.181 176.069 177.300 -0.082 0.000 1.228 129 P CA -0.025 62.967 63.100 -0.180 0.000 0.786 129 P CB 0.097 31.753 31.700 -0.073 0.000 0.927 130 Y N -0.625 119.644 120.300 -0.052 0.000 3.001 130 Y HA -0.168 4.382 4.550 -0.000 0.000 0.187 130 Y C -1.409 174.456 175.900 -0.058 0.000 1.462 130 Y CA -0.475 57.602 58.100 -0.040 0.000 0.936 130 Y CB -2.588 35.858 38.460 -0.023 0.000 1.337 130 Y HN 0.396 nan 8.280 nan 0.000 0.428 131 P HA 0.256 nan 4.420 nan 0.000 0.272 131 P C 0.475 177.805 177.300 0.051 0.000 1.230 131 P CA -0.171 62.857 63.100 -0.121 0.000 0.788 131 P CB 0.749 32.208 31.700 -0.402 0.000 0.949 132 C N -0.496 118.874 119.300 0.117 0.000 2.679 132 C HA 0.545 5.005 4.460 -0.000 0.000 0.417 132 C C 1.643 176.756 174.990 0.205 0.000 1.302 132 C CA 0.608 59.725 59.018 0.165 0.000 1.973 132 C CB -0.997 26.845 27.740 0.170 0.000 2.715 132 C HN 1.018 nan 8.230 nan 0.000 0.628 133 G N 1.932 110.812 108.800 0.134 0.000 2.179 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 133 G C -0.132 174.826 174.900 0.098 0.000 0.977 133 G CA 0.477 45.639 45.100 0.104 0.000 0.641 133 G HN 0.847 nan 8.290 nan 0.000 0.533 134 K N 1.297 121.765 120.400 0.114 0.000 2.213 134 K HA 0.420 4.740 4.320 -0.000 0.000 0.270 134 K C 0.706 177.353 176.600 0.078 0.000 1.002 134 K CA -0.470 55.871 56.287 0.089 0.000 0.868 134 K CB 1.251 33.801 32.500 0.084 0.000 1.093 134 K HN 0.545 nan 8.250 nan 0.000 0.454 135 Q N 0.985 120.821 119.800 0.060 0.000 2.386 135 Q HA 0.021 4.361 4.340 -0.000 0.000 0.282 135 Q C 0.206 176.248 176.000 0.069 0.000 1.050 135 Q CA 0.476 56.313 55.803 0.057 0.000 0.918 135 Q CB 0.259 29.021 28.738 0.040 0.000 1.266 135 Q HN 0.581 nan 8.270 nan 0.000 0.423 136 T N -0.579 114.028 114.554 0.087 0.000 2.832 136 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 136 T C 0.749 175.495 174.700 0.077 0.000 0.968 136 T CA -0.632 61.540 62.100 0.121 0.000 1.107 136 T CB 0.440 69.425 68.868 0.196 0.000 0.916 136 T HN 0.536 nan 8.240 nan 0.000 0.517 137 L N 0.326 121.582 121.223 0.055 0.000 2.638 137 L HA 0.515 4.855 4.340 -0.000 0.000 0.232 137 L C 1.304 178.195 176.870 0.036 0.000 1.099 137 L CA 0.003 54.862 54.840 0.031 0.000 0.883 137 L CB -0.730 41.334 42.059 0.008 0.000 1.136 137 L HN 0.972 nan 8.230 nan 0.000 0.492 138 E N 0.000 120.237 120.200 0.061 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.448 56.400 0.079 0.000 0.976 138 E CB 0.000 29.723 29.700 0.038 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440