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 2ei7_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 0.172 120.673 120.500 0.001 0.000 2.316 86 R HA 0.826 5.166 4.340 -0.000 0.000 0.314 86 R C 0.098 176.399 176.300 0.002 0.000 1.069 86 R CA 0.200 56.301 56.100 0.002 0.000 0.959 86 R CB -0.811 29.490 30.300 0.002 0.000 0.987 86 R HN 1.517 nan 8.270 nan 0.000 0.446 87 K N 1.668 122.069 120.400 0.002 0.000 2.495 87 K HA 0.832 5.152 4.320 -0.000 0.000 0.268 87 K C 0.798 177.400 176.600 0.004 0.000 1.008 87 K CA -0.027 56.261 56.287 0.003 0.000 0.882 87 K CB 0.504 33.006 32.500 0.002 0.000 1.443 87 K HN 1.078 nan 8.250 nan 0.000 0.447 88 L N -1.045 120.180 121.223 0.004 0.000 6.136 88 L HA -0.440 3.900 4.340 -0.000 0.000 0.053 88 L C 2.100 178.974 176.870 0.007 0.000 2.071 88 L CA 1.460 56.304 54.840 0.005 0.000 1.739 88 L CB -1.812 40.250 42.059 0.006 0.000 2.668 88 L HN 0.955 nan 8.230 nan 0.000 0.983 89 c N -0.376 118.230 118.600 0.010 0.000 2.401 89 c HA -0.138 4.432 4.570 -0.000 0.000 0.286 89 c C 2.673 176.769 174.090 0.010 0.000 1.332 89 c CA 1.302 57.639 56.329 0.012 0.000 1.795 89 c CB -1.205 41.315 42.510 0.017 0.000 1.922 89 c HN 0.627 nan 8.230 nan 0.000 0.520 90 S N -0.306 115.398 115.700 0.007 0.000 2.527 90 S HA 0.167 4.637 4.470 -0.000 0.000 0.222 90 S C 0.694 175.297 174.600 0.004 0.000 0.985 90 S CA 0.716 58.919 58.200 0.005 0.000 0.921 90 S CB -0.274 62.928 63.200 0.004 0.000 0.772 90 S HN 0.647 nan 8.310 nan 0.000 0.529 91 L N 1.978 123.203 121.223 0.004 0.000 2.268 91 L HA 0.560 4.899 4.340 -0.000 0.000 0.289 91 L C 0.542 177.413 176.870 0.002 0.000 1.064 91 L CA -0.423 54.418 54.840 0.003 0.000 0.824 91 L CB -1.043 41.017 42.059 0.002 0.000 1.202 91 L HN 0.223 nan 8.230 nan 0.000 0.433 92 D N 2.393 122.794 120.400 0.002 0.000 2.692 92 D HA -0.278 4.362 4.640 -0.000 0.000 0.233 92 D C 1.044 177.344 176.300 0.000 0.000 1.172 92 D CA 1.589 55.589 54.000 0.000 0.000 0.636 92 D CB -1.098 39.701 40.800 -0.002 0.000 1.028 92 D HN 1.215 nan 8.370 nan 0.000 0.419 93 N N -1.150 117.553 118.700 0.004 0.000 2.741 93 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 93 N C 0.932 176.446 175.510 0.007 0.000 1.112 93 N CA 2.375 55.430 53.050 0.008 0.000 0.750 93 N CB -1.207 37.283 38.487 0.004 0.000 1.119 93 N HN 1.113 nan 8.380 nan 0.000 0.561 94 G N -0.463 108.340 108.800 0.005 0.000 2.148 94 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 94 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 94 G C 0.450 175.350 174.900 -0.000 0.000 0.981 94 G CA 0.872 45.975 45.100 0.005 0.000 0.670 94 G HN 0.955 nan 8.290 nan 0.000 0.528 95 D N -2.594 117.804 120.400 -0.004 0.000 2.946 95 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 95 D C 0.920 177.211 176.300 -0.015 0.000 1.068 95 D CA 1.369 55.364 54.000 -0.009 0.000 1.011 95 D CB -1.743 39.053 40.800 -0.006 0.000 1.105 95 D HN 0.916 nan 8.370 nan 0.000 0.425 96 c N 0.342 118.932 118.600 -0.016 0.000 2.605 96 c HA 0.212 4.782 4.570 -0.000 0.000 0.404 96 c C 1.915 175.974 174.090 -0.052 0.000 1.284 96 c CA -0.654 55.657 56.329 -0.031 0.000 2.199 96 c CB 0.825 43.323 42.510 -0.020 0.000 2.647 96 c HN 0.221 nan 8.230 nan 0.000 0.604 97 D N -0.282 120.068 120.400 -0.083 0.000 2.183 97 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 97 D C 1.540 177.739 176.300 -0.168 0.000 0.969 97 D CA 1.447 55.378 54.000 -0.114 0.000 0.842 97 D CB 0.292 41.010 40.800 -0.137 0.000 0.957 97 D HN 0.701 nan 8.370 nan 0.000 0.484 98 Q N -1.400 118.264 119.800 -0.227 0.000 2.964 98 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 98 Q C -0.507 175.394 176.000 -0.165 0.000 1.114 98 Q CA -0.699 54.895 55.803 -0.348 0.000 0.368 98 Q CB 0.325 28.625 28.738 -0.729 0.000 5.277 98 Q HN -0.041 nan 8.270 nan 0.000 0.295 99 F N 1.207 121.122 119.950 -0.058 0.000 2.495 99 F HA 0.239 4.766 4.527 0.000 0.000 0.365 99 F C 0.209 175.993 175.800 -0.027 0.000 1.090 99 F CA -1.153 56.825 58.000 -0.037 0.000 1.235 99 F CB 0.298 39.280 39.000 -0.030 0.000 1.119 99 F HN 0.212 nan 8.300 nan 0.000 0.562 100 c N 3.681 122.384 118.600 0.171 0.000 2.408 100 c HA 0.871 5.441 4.570 -0.000 0.000 0.321 100 c C 0.018 174.150 174.090 0.069 0.000 1.245 100 c CA 0.001 56.383 56.329 0.089 0.000 1.523 100 c CB -0.685 41.857 42.510 0.053 0.000 2.178 100 c HN 1.074 nan 8.230 nan 0.000 0.488 101 H N 2.510 121.610 119.070 0.051 0.000 2.768 101 H HA 0.769 5.325 4.556 -0.000 0.000 0.371 101 H C -1.105 174.235 175.328 0.021 0.000 1.151 101 H CA -0.495 55.570 56.048 0.029 0.000 1.165 101 H CB 0.970 30.748 29.762 0.026 0.000 1.722 101 H HN 0.840 nan 8.280 nan 0.000 0.543 102 E N 1.256 121.463 120.200 0.013 0.000 2.081 102 E HA 0.500 4.850 4.350 -0.000 0.000 0.281 102 E C -0.306 176.298 176.600 0.008 0.000 0.986 102 E CA -0.163 56.243 56.400 0.010 0.000 0.796 102 E CB 1.276 30.980 29.700 0.007 0.000 1.085 102 E HN 0.856 nan 8.360 nan 0.000 0.398 103 E N 2.850 123.055 120.200 0.009 0.000 2.199 103 E HA 0.534 4.884 4.350 -0.000 0.000 0.265 103 E C 0.270 176.874 176.600 0.006 0.000 0.882 103 E CA 0.008 56.412 56.400 0.007 0.000 0.759 103 E CB 1.025 30.731 29.700 0.010 0.000 1.148 103 E HN 0.727 nan 8.360 nan 0.000 0.412 104 Q N 1.280 121.083 119.800 0.005 0.000 0.903 104 Q HA -0.221 4.119 4.340 -0.000 0.000 0.328 104 Q C 0.499 176.501 176.000 0.004 0.000 1.052 104 Q CA 1.223 57.028 55.803 0.004 0.000 0.518 104 Q CB -1.585 27.155 28.738 0.004 0.000 5.039 104 Q HN 1.121 nan 8.270 nan 0.000 0.421 105 N N 1.368 120.070 118.700 0.004 0.000 2.758 105 N HA 0.378 5.118 4.740 -0.000 0.000 0.293 105 N C -0.586 174.926 175.510 0.004 0.000 1.273 105 N CA 0.990 54.042 53.050 0.003 0.000 1.022 105 N CB -0.393 38.096 38.487 0.003 0.000 1.334 105 N HN 1.194 nan 8.380 nan 0.000 0.519 106 S N -2.232 113.471 115.700 0.005 0.000 2.671 106 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 106 S C -0.614 173.991 174.600 0.009 0.000 1.165 106 S CA -0.697 57.506 58.200 0.006 0.000 0.822 106 S CB 1.756 64.960 63.200 0.006 0.000 1.150 106 S HN -0.179 nan 8.310 nan 0.000 0.479 107 V N 1.685 121.604 119.914 0.009 0.000 2.432 107 V HA 0.518 4.638 4.120 -0.000 0.000 0.275 107 V C -0.670 175.433 176.094 0.015 0.000 1.043 107 V CA -0.325 61.982 62.300 0.013 0.000 0.925 107 V CB 1.146 32.975 31.823 0.011 0.000 0.985 107 V HN 0.734 nan 8.190 nan 0.000 0.466 108 V N 5.014 124.941 119.914 0.022 0.000 2.444 108 V HA 0.384 4.503 4.120 -0.000 0.000 0.294 108 V C -0.032 176.084 176.094 0.038 0.000 1.022 108 V CA -0.592 61.724 62.300 0.026 0.000 0.850 108 V CB 1.500 33.340 31.823 0.027 0.000 0.992 108 V HN 0.956 nan 8.190 nan 0.000 0.426 109 c N 3.815 122.433 118.600 0.030 0.000 2.351 109 c HA 0.926 5.496 4.570 -0.000 0.000 0.359 109 c C 0.826 174.941 174.090 0.043 0.000 1.193 109 c CA -0.231 56.117 56.329 0.032 0.000 2.270 109 c CB 1.081 43.590 42.510 -0.001 0.000 2.369 109 c HN 1.077 nan 8.230 nan 0.000 0.553 110 S N -0.111 115.619 115.700 0.051 0.000 2.727 110 S HA 0.792 5.262 4.470 -0.000 0.000 0.278 110 S C -1.360 173.137 174.600 -0.171 0.000 1.186 110 S CA -0.633 57.592 58.200 0.041 0.000 0.836 110 S CB 0.778 64.082 63.200 0.173 0.000 1.186 110 S HN 0.820 nan 8.310 nan 0.000 0.499 111 c N 1.168 119.651 118.600 -0.195 0.000 2.888 111 c HA 0.925 5.495 4.570 -0.000 0.000 0.308 111 c C 0.995 174.894 174.090 -0.319 0.000 1.213 111 c CA -0.299 55.761 56.329 -0.449 0.000 1.461 111 c CB 0.839 43.250 42.510 -0.166 0.000 1.934 111 c HN 1.290 nan 8.230 nan 0.000 0.474 112 A N 2.225 124.743 122.820 -0.503 0.000 2.567 112 A HA 0.258 4.578 4.320 -0.000 0.000 0.236 112 A C 0.587 178.289 177.584 0.196 0.000 1.088 112 A CA 0.365 52.406 52.037 0.007 0.000 0.776 112 A CB 0.168 19.145 19.000 -0.037 0.000 1.033 112 A HN 0.924 nan 8.150 nan 0.000 0.513 113 R N 0.130 120.762 120.500 0.221 0.000 2.491 113 R HA 0.383 4.723 4.340 -0.000 0.000 0.283 113 R C 1.048 177.456 176.300 0.180 0.000 1.072 113 R CA 1.079 57.283 56.100 0.173 0.000 1.048 113 R CB -0.040 30.337 30.300 0.130 0.000 0.983 113 R HN 1.846 nan 8.270 nan 0.000 0.450 114 G N 2.428 111.289 108.800 0.101 0.000 2.141 114 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.242 114 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.242 114 G C -0.827 173.969 174.900 -0.174 0.000 0.982 114 G CA 0.234 45.320 45.100 -0.024 0.000 0.662 114 G HN 0.590 nan 8.290 nan 0.000 0.527 115 Y N -0.589 119.702 120.300 -0.014 0.000 2.570 115 Y HA 0.747 5.297 4.550 -0.000 0.000 0.345 115 Y C 0.541 176.423 175.900 -0.028 0.000 1.014 115 Y CA -0.551 57.529 58.100 -0.033 0.000 1.063 115 Y CB 2.365 40.786 38.460 -0.066 0.000 1.272 115 Y HN 0.064 nan 8.280 nan 0.000 0.477 116 T N 2.509 117.145 114.554 0.137 0.000 2.876 116 T HA 0.356 4.706 4.350 -0.000 0.000 0.289 116 T C -1.439 173.297 174.700 0.060 0.000 1.014 116 T CA -0.609 61.534 62.100 0.071 0.000 0.986 116 T CB 1.040 69.928 68.868 0.033 0.000 1.021 116 T HN 0.367 nan 8.240 nan 0.000 0.458 117 L N 3.999 125.242 121.223 0.034 0.000 2.418 117 L HA 0.584 4.923 4.340 -0.000 0.000 0.274 117 L C 0.762 177.640 176.870 0.014 0.000 1.135 117 L CA 0.059 54.908 54.840 0.015 0.000 0.870 117 L CB -0.282 41.784 42.059 0.011 0.000 1.154 117 L HN 0.829 nan 8.230 nan 0.000 0.462 118 A N 3.845 126.671 122.820 0.010 0.000 2.433 118 A HA 0.057 4.376 4.320 -0.000 0.000 0.250 118 A C 1.040 178.627 177.584 0.004 0.000 1.113 118 A CA 0.222 52.264 52.037 0.007 0.000 0.794 118 A CB 0.002 19.004 19.000 0.004 0.000 1.067 118 A HN 0.837 nan 8.150 nan 0.000 0.510 119 D N 0.087 120.489 120.400 0.003 0.000 2.219 119 D HA -0.141 4.498 4.640 -0.000 0.000 0.205 119 D C 1.392 177.693 176.300 0.002 0.000 0.970 119 D CA 1.668 55.669 54.000 0.003 0.000 0.851 119 D CB -0.265 40.536 40.800 0.002 0.000 0.943 119 D HN 0.730 nan 8.370 nan 0.000 0.488 120 N N 0.126 118.826 118.700 0.000 0.000 2.515 120 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 120 N C 1.436 176.946 175.510 -0.001 0.000 1.109 120 N CA 1.061 54.111 53.050 -0.001 0.000 0.903 120 N CB -0.396 38.090 38.487 -0.003 0.000 0.969 120 N HN 0.122 nan 8.380 nan 0.000 0.450 121 G N -0.145 108.655 108.800 -0.000 0.000 2.166 121 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 121 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 121 G C 0.763 175.660 174.900 -0.005 0.000 0.986 121 G CA 0.978 46.078 45.100 0.000 0.000 0.683 121 G HN 0.556 nan 8.290 nan 0.000 0.527 122 K N -0.851 119.543 120.400 -0.010 0.000 2.485 122 K HA 0.540 4.860 4.320 -0.000 0.000 0.200 122 K C 1.318 177.898 176.600 -0.033 0.000 1.352 122 K CA 0.477 56.753 56.287 -0.019 0.000 0.953 122 K CB 0.628 33.119 32.500 -0.015 0.000 1.387 122 K HN 0.554 nan 8.250 nan 0.000 0.512 123 A N 1.288 124.093 122.820 -0.025 0.000 2.286 123 A HA 0.459 4.778 4.320 -0.000 0.000 0.286 123 A C -0.415 177.154 177.584 -0.025 0.000 1.097 123 A CA -0.313 51.707 52.037 -0.029 0.000 0.821 123 A CB 0.549 19.541 19.000 -0.012 0.000 1.076 123 A HN 0.351 nan 8.150 nan 0.000 0.490 124 c N 1.840 120.425 118.600 -0.025 0.000 2.369 124 c HA 0.587 5.157 4.570 -0.000 0.000 0.322 124 c C -0.613 173.570 174.090 0.156 0.000 1.258 124 c CA -0.531 55.806 56.329 0.013 0.000 1.487 124 c CB 0.183 42.592 42.510 -0.168 0.000 2.165 124 c HN 0.605 nan 8.230 nan 0.000 0.483 125 I N 4.961 125.639 120.570 0.180 0.000 2.389 125 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 125 I C -2.276 173.876 176.117 0.058 0.000 0.999 125 I CA -3.301 58.067 61.300 0.113 0.000 1.129 125 I CB 1.354 39.377 38.000 0.038 0.000 1.288 125 I HN 0.281 nan 8.210 nan 0.000 0.444 126 P HA 0.023 nan 4.420 nan 0.000 0.258 126 P C 0.764 177.917 177.300 -0.244 0.000 1.187 126 P CA 0.325 63.168 63.100 -0.429 0.000 0.767 126 P CB 0.130 31.659 31.700 -0.285 0.000 0.770 127 T N 1.049 115.462 114.554 -0.236 0.000 3.273 127 T HA 0.519 4.869 4.350 -0.000 0.000 0.254 127 T C 0.564 175.198 174.700 -0.109 0.000 1.002 127 T CA -0.227 61.799 62.100 -0.123 0.000 0.913 127 T CB -0.606 68.221 68.868 -0.068 0.000 1.056 127 T HN 0.462 nan 8.240 nan 0.000 0.576 128 G N 1.373 110.090 108.800 -0.140 0.000 2.441 128 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 128 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 128 G C -3.290 171.531 174.900 -0.131 0.000 1.393 128 G CA -1.081 43.958 45.100 -0.103 0.000 0.796 128 G HN 0.162 nan 8.290 nan 0.000 0.494 129 P HA 0.514 nan 4.420 nan 0.000 0.278 129 P C -0.974 176.260 177.300 -0.110 0.000 1.266 129 P CA -0.417 62.548 63.100 -0.225 0.000 0.807 129 P CB 0.173 31.710 31.700 -0.272 0.000 1.094 130 Y N -2.603 117.665 120.300 -0.053 0.000 3.027 130 Y HA -0.155 4.395 4.550 -0.000 0.000 0.195 130 Y C -1.482 174.383 175.900 -0.058 0.000 1.381 130 Y CA -0.334 57.742 58.100 -0.039 0.000 1.015 130 Y CB -2.820 35.625 38.460 -0.024 0.000 1.329 130 Y HN 0.355 nan 8.280 nan 0.000 0.462 131 P HA 0.246 nan 4.420 nan 0.000 0.271 131 P C 0.464 177.797 177.300 0.054 0.000 1.218 131 P CA -0.114 62.913 63.100 -0.121 0.000 0.780 131 P CB 0.811 32.276 31.700 -0.391 0.000 0.901 132 C N 0.084 119.457 119.300 0.122 0.000 2.665 132 C HA 0.512 4.971 4.460 -0.000 0.000 0.416 132 C C 1.601 176.718 174.990 0.211 0.000 1.305 132 C CA 0.597 59.717 59.018 0.170 0.000 1.903 132 C CB -1.157 26.688 27.740 0.176 0.000 2.704 132 C HN 1.018 nan 8.230 nan 0.000 0.629 133 G N 2.077 110.960 108.800 0.139 0.000 2.176 133 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.253 133 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.253 133 G C -0.151 174.810 174.900 0.102 0.000 0.979 133 G CA 0.396 45.562 45.100 0.110 0.000 0.641 133 G HN 0.854 nan 8.290 nan 0.000 0.530 134 K N 0.932 121.400 120.400 0.113 0.000 2.182 134 K HA 0.446 4.766 4.320 -0.000 0.000 0.262 134 K C 0.617 177.263 176.600 0.077 0.000 0.957 134 K CA -0.539 55.801 56.287 0.087 0.000 0.842 134 K CB 1.307 33.856 32.500 0.081 0.000 1.099 134 K HN 0.503 nan 8.250 nan 0.000 0.438 135 Q N 0.977 120.811 119.800 0.058 0.000 2.364 135 Q HA 0.075 4.415 4.340 -0.000 0.000 0.267 135 Q C 0.127 176.165 176.000 0.063 0.000 0.999 135 Q CA 0.169 56.005 55.803 0.055 0.000 0.886 135 Q CB 0.369 29.131 28.738 0.039 0.000 1.243 135 Q HN 0.578 nan 8.270 nan 0.000 0.415 136 T N -0.580 114.023 114.554 0.081 0.000 2.869 136 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 136 T C 0.867 175.609 174.700 0.069 0.000 0.987 136 T CA -0.566 61.600 62.100 0.110 0.000 1.109 136 T CB 0.550 69.534 68.868 0.193 0.000 0.932 136 T HN 0.508 nan 8.240 nan 0.000 0.518 137 L N 1.082 122.331 121.223 0.045 0.000 2.221 137 L HA 0.460 4.799 4.340 -0.000 0.000 0.202 137 L C 1.653 178.543 176.870 0.033 0.000 1.074 137 L CA 0.811 55.665 54.840 0.022 0.000 0.795 137 L CB -0.672 41.383 42.059 -0.008 0.000 0.960 137 L HN 0.958 nan 8.230 nan 0.000 0.458 138 E N 0.000 120.230 120.200 0.049 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.444 56.400 0.073 0.000 0.976 138 E CB 0.000 29.718 29.700 0.031 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440