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 1tih_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRIcTNccAG TKGcKYFSDD GTFVcEGESD PRNPKAcPRN cDPRIAYGIc DATA SEQUENCE PLA 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 1 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 R N 0.204 120.697 120.500 -0.012 0.000 3.741 2 R HA -0.265 4.066 4.340 -0.016 0.000 0.292 2 R C -0.843 175.446 176.300 -0.019 0.000 1.176 2 R CA 0.491 56.582 56.100 -0.015 0.000 0.794 2 R CB -0.585 29.708 30.300 -0.012 0.000 1.213 2 R HN 0.040 8.303 8.270 -0.012 0.000 0.494 3 I N -2.203 118.354 120.570 -0.022 0.000 2.710 3 I HA -0.173 3.981 4.170 -0.025 0.000 0.286 3 I C -0.176 175.919 176.117 -0.036 0.000 1.181 3 I CA 1.307 62.590 61.300 -0.028 0.000 1.430 3 I CB 0.604 38.585 38.000 -0.032 0.000 1.367 3 I HN -0.438 7.722 8.210 -0.020 0.038 0.577 4 c N 7.224 125.800 118.600 -0.040 0.000 3.214 4 c HA 0.309 4.851 4.570 -0.046 0.000 0.261 4 c C -1.263 172.794 174.090 -0.056 0.000 2.279 4 c CA -1.516 54.787 56.329 -0.044 0.000 1.606 4 c CB -1.360 41.129 42.510 -0.034 0.000 3.251 4 c HN 0.347 8.554 8.230 -0.038 0.000 0.443 5 T N 0.294 114.807 114.554 -0.068 0.000 2.882 5 T HA -0.065 4.231 4.350 -0.089 0.000 0.287 5 T C -1.724 172.909 174.700 -0.112 0.000 1.014 5 T CA -0.691 61.352 62.100 -0.095 0.000 1.049 5 T CB 1.107 69.909 68.868 -0.109 0.000 1.001 5 T HN -0.544 7.657 8.240 -0.064 0.000 0.525 6 N N -0.324 118.291 118.700 -0.141 0.000 2.610 6 N HA 0.161 4.827 4.740 -0.124 0.000 0.264 6 N C -0.079 175.314 175.510 -0.195 0.000 1.348 6 N CA -0.600 52.370 53.050 -0.134 0.000 0.819 6 N CB 3.154 41.591 38.487 -0.083 0.000 1.521 6 N HN 0.069 8.354 8.380 -0.157 0.000 0.497 7 c N 0.265 118.790 118.600 -0.124 0.000 2.409 7 c HA -0.228 4.240 4.570 -0.171 0.000 0.288 7 c C 0.836 174.942 174.090 0.028 0.000 1.395 7 c CA 1.708 58.020 56.329 -0.027 0.000 1.792 7 c CB -1.642 40.923 42.510 0.092 0.000 1.847 7 c HN 0.674 8.853 8.230 -0.085 0.000 0.534 8 c N -0.151 118.435 118.600 -0.023 0.000 2.413 8 c HA -0.305 4.291 4.570 0.043 0.000 0.278 8 c C 0.339 174.428 174.090 -0.003 0.000 1.224 8 c CA 1.818 58.151 56.329 0.006 0.000 1.732 8 c CB -1.101 41.400 42.510 -0.016 0.000 2.050 8 c HN -0.059 8.082 8.230 -0.051 0.058 0.463 9 A N -0.622 122.150 122.820 -0.080 0.000 2.618 9 A HA -0.071 4.231 4.320 -0.031 0.000 0.199 9 A C 0.437 177.899 177.584 -0.202 0.000 1.666 9 A CA 1.567 53.548 52.037 -0.094 0.000 0.621 9 A CB 0.572 19.512 19.000 -0.100 0.000 1.172 9 A HN -0.676 7.413 8.150 -0.102 0.000 0.489 10 G N -1.244 107.328 108.800 -0.380 0.000 3.181 10 G HA2 -0.325 3.287 3.960 -0.581 0.000 0.322 10 G HA3 -0.325 2.621 3.960 -1.690 0.000 0.322 10 G C -1.313 173.518 174.900 -0.116 0.000 1.246 10 G CA 1.044 45.747 45.100 -0.662 0.000 0.989 10 G HN 0.366 8.478 8.290 -0.298 0.000 0.607 11 T N -1.892 112.790 114.554 0.213 0.000 4.232 11 T HA -0.013 4.524 4.350 0.140 -0.103 0.407 11 T C -1.663 173.211 174.700 0.291 0.000 0.981 11 T CA -0.397 61.844 62.100 0.235 0.000 1.020 11 T CB 1.271 70.255 68.868 0.194 0.000 1.238 11 T HN 0.064 8.600 8.240 0.493 0.000 0.443 12 K N 7.712 128.220 120.400 0.181 0.000 2.361 12 K HA -0.383 3.965 4.320 0.119 0.044 0.283 12 K C 0.518 177.163 176.600 0.075 0.000 1.078 12 K CA 1.834 58.191 56.287 0.116 0.000 1.041 12 K CB -0.456 32.092 32.500 0.080 0.000 0.932 12 K HN 0.232 8.552 8.250 0.143 0.016 0.462 13 G N 3.045 111.870 108.800 0.043 0.000 2.551 13 G HA2 -0.261 3.703 3.960 0.008 0.000 0.186 13 G HA3 -0.261 3.721 3.960 0.037 0.000 0.186 13 G C -1.085 173.827 174.900 0.020 0.000 1.002 13 G CA -0.349 44.766 45.100 0.025 0.000 0.723 13 G HN -0.045 8.252 8.290 0.013 0.000 0.481 14 c N 1.834 120.460 118.600 0.043 0.000 2.358 14 c HA 0.059 4.666 4.570 0.060 0.000 0.342 14 c C -1.368 172.668 174.090 -0.090 0.000 1.234 14 c CA -0.495 55.875 56.329 0.067 0.000 1.969 14 c CB 1.522 44.161 42.510 0.215 0.000 2.346 14 c HN 0.010 8.293 8.230 0.089 0.000 0.525 15 K N 2.707 123.123 120.400 0.027 0.000 2.219 15 K HA 0.225 4.512 4.320 -0.055 0.000 0.280 15 K C -0.179 176.552 176.600 0.217 0.000 1.104 15 K CA -2.339 54.005 56.287 0.095 0.000 0.925 15 K CB -1.087 31.552 32.500 0.232 0.000 1.261 15 K HN -0.132 8.053 8.250 0.084 0.115 0.445 16 Y N 3.884 124.274 120.300 0.150 0.000 2.721 16 Y HA -0.164 4.588 4.550 0.112 -0.135 0.329 16 Y C -0.176 175.734 175.900 0.017 0.000 1.211 16 Y CA -0.254 57.875 58.100 0.049 0.000 1.512 16 Y CB -1.196 37.226 38.460 -0.065 0.000 1.249 16 Y HN -0.022 7.772 8.280 -0.810 0.000 0.549 17 F N 5.045 125.026 119.950 0.051 0.000 2.626 17 F HA 0.283 4.837 4.527 -0.128 -0.105 0.311 17 F C -2.839 172.837 175.800 -0.206 0.000 1.088 17 F CA -1.489 56.481 58.000 -0.051 0.000 0.949 17 F CB 4.785 43.863 39.000 0.130 0.000 1.322 17 F HN 0.880 9.395 8.300 0.359 0.000 0.461 18 S N 1.611 116.650 115.700 -1.102 0.000 2.437 18 S HA 0.456 4.716 4.470 -0.604 -0.153 0.305 18 S C 1.262 175.148 174.600 -1.190 0.000 1.109 18 S CA -3.089 54.574 58.200 -0.896 0.000 1.099 18 S CB 1.967 64.840 63.200 -0.544 0.000 1.004 18 S HN 0.438 7.956 8.310 -1.319 0.000 0.475 19 D N 9.168 129.215 120.400 -0.589 0.000 2.292 19 D HA -0.323 4.439 4.640 0.204 0.000 0.205 19 D C 0.509 176.759 176.300 -0.082 0.000 0.994 19 D CA 2.474 56.391 54.000 -0.139 0.000 0.897 19 D CB -0.667 40.102 40.800 -0.052 0.000 0.907 19 D HN 0.641 8.694 8.370 -0.529 0.000 0.467 20 D N -1.654 118.615 120.400 -0.218 0.000 2.190 20 D HA -0.259 4.348 4.640 -0.055 0.000 0.200 20 D C 1.499 177.777 176.300 -0.037 0.000 0.992 20 D CA 0.716 54.647 54.000 -0.115 0.000 0.854 20 D CB 0.544 41.253 40.800 -0.151 0.000 0.936 20 D HN -0.649 7.462 8.370 -0.329 0.061 0.462 21 G N 0.126 108.884 108.800 -0.070 0.000 2.188 21 G HA2 -0.257 4.021 3.960 0.529 0.000 0.112 21 G HA3 -0.257 3.802 3.960 0.164 0.000 0.112 21 G C -1.302 173.689 174.900 0.152 0.000 1.048 21 G CA -0.376 44.841 45.100 0.196 0.000 0.720 21 G HN -0.114 7.925 8.290 -0.368 0.030 0.487 22 T N 1.340 115.772 114.554 -0.202 0.000 2.933 22 T HA 0.333 4.806 4.350 0.204 0.000 0.305 22 T C -2.002 172.605 174.700 -0.155 0.000 1.092 22 T CA -1.008 61.067 62.100 -0.041 0.000 1.008 22 T CB 3.183 72.007 68.868 -0.072 0.000 1.102 22 T HN -0.488 7.432 8.240 -0.729 -0.117 0.469 23 F N 6.557 126.581 119.950 0.124 0.000 2.471 23 F HA -0.153 4.619 4.527 0.409 0.000 0.353 23 F C -1.768 174.051 175.800 0.032 0.000 1.113 23 F CA 1.607 59.730 58.000 0.205 0.000 1.262 23 F CB 0.819 39.945 39.000 0.209 0.000 1.146 23 F HN 0.356 8.927 8.300 0.452 0.000 0.578 24 V N 7.335 126.785 119.914 -0.774 0.000 2.627 24 V HA 0.115 4.004 4.120 -0.386 0.000 0.239 24 V C -0.897 174.674 176.094 -0.872 0.000 1.077 24 V CA 1.183 63.120 62.300 -0.604 0.000 1.103 24 V CB 1.640 33.273 31.823 -0.317 0.000 0.802 24 V HN 0.281 7.942 8.190 -0.720 0.098 0.482 25 c N -2.973 114.898 118.600 -1.214 0.000 3.231 25 c HA 0.225 4.456 4.570 -0.565 0.000 0.343 25 c C -2.520 171.364 174.090 -0.343 0.000 1.349 25 c CA -1.318 54.618 56.329 -0.655 0.000 1.209 25 c CB 2.114 44.551 42.510 -0.120 0.000 1.475 25 c HN -0.114 7.426 8.230 -1.150 0.000 0.460 26 E N 0.105 120.316 120.200 0.019 0.000 2.283 26 E HA 0.026 4.330 4.350 -0.078 0.000 0.267 26 E C 0.441 176.701 176.600 -0.567 0.000 1.045 26 E CA -0.963 55.359 56.400 -0.130 0.000 0.884 26 E CB 1.513 31.247 29.700 0.056 0.000 1.106 26 E HN 0.146 8.586 8.360 0.134 0.000 0.408 27 G N 1.421 109.852 108.800 -0.615 0.000 2.138 27 G HA2 -0.203 3.385 3.960 -0.733 0.000 0.256 27 G HA3 -0.203 3.702 3.960 -0.203 -0.066 0.256 27 G C -0.921 173.932 174.900 -0.078 0.000 1.141 27 G CA 0.670 45.512 45.100 -0.431 0.000 0.967 27 G HN 0.037 8.080 8.290 -0.412 0.000 0.435 28 E N 4.302 124.581 120.200 0.131 0.000 2.571 28 E HA 0.184 4.578 4.350 0.074 0.000 0.222 28 E C -1.441 175.244 176.600 0.141 0.000 0.904 28 E CA -0.218 56.262 56.400 0.133 0.000 1.157 28 E CB 3.103 32.889 29.700 0.143 0.000 1.158 28 E HN 0.437 9.029 8.360 0.388 0.000 0.540 29 S N -2.083 113.730 115.700 0.188 0.000 2.677 29 S HA 0.157 4.741 4.470 0.081 -0.066 0.283 29 S C -1.795 172.867 174.600 0.103 0.000 1.159 29 S CA -1.431 56.835 58.200 0.110 0.000 1.001 29 S CB 1.651 64.896 63.200 0.076 0.000 1.032 29 S HN -0.636 7.860 8.310 0.310 0.000 0.487 30 D N 8.454 128.898 120.400 0.073 0.000 2.345 30 D HA 0.229 4.979 4.640 0.076 -0.064 0.247 30 D C -0.302 176.023 176.300 0.042 0.000 1.108 30 D CA -2.273 51.763 54.000 0.060 0.000 0.894 30 D CB 1.653 42.481 40.800 0.047 0.000 1.203 30 D HN 0.219 8.749 8.370 0.062 -0.123 0.430 31 P HA -0.188 4.242 4.420 0.017 0.000 0.217 31 P C 0.107 177.418 177.300 0.019 0.000 1.148 31 P CA 1.678 64.792 63.100 0.023 0.000 0.828 31 P CB 0.340 32.054 31.700 0.023 0.000 0.783 32 R N -3.450 117.063 120.500 0.022 0.000 2.153 32 R HA -0.111 4.238 4.340 0.014 0.000 0.218 32 R C -0.600 175.710 176.300 0.017 0.000 1.072 32 R CA 0.604 56.714 56.100 0.017 0.000 0.990 32 R CB 0.785 31.096 30.300 0.018 0.000 0.889 32 R HN -0.268 8.296 8.270 0.026 -0.278 0.452 33 N N -0.218 118.494 118.700 0.021 0.000 2.499 33 N HA 0.174 4.924 4.740 0.017 0.000 0.281 33 N C -2.175 173.345 175.510 0.018 0.000 1.098 33 N CA -2.873 50.189 53.050 0.020 0.000 0.979 33 N CB -0.367 38.135 38.487 0.025 0.000 1.121 33 N HN -0.731 7.552 8.380 0.026 0.112 0.466 34 P HA 0.171 4.597 4.420 0.009 0.000 0.249 34 P C -1.430 175.878 177.300 0.013 0.000 1.737 34 P CA -0.032 63.074 63.100 0.011 0.000 1.128 34 P CB -1.264 30.441 31.700 0.008 0.000 1.942 35 K N 1.574 121.983 120.400 0.016 0.000 3.012 35 K HA 0.106 4.436 4.320 0.016 0.000 0.207 35 K C -1.609 175.000 176.600 0.015 0.000 1.130 35 K CA -0.606 55.693 56.287 0.019 0.000 1.021 35 K CB 1.238 33.756 32.500 0.030 0.000 0.736 35 K HN -0.216 8.014 8.250 0.015 0.028 0.448 36 A N -2.223 120.600 122.820 0.005 0.000 2.299 36 A HA 0.304 4.617 4.320 -0.011 0.000 0.332 36 A C -1.168 176.411 177.584 -0.009 0.000 1.131 36 A CA -1.141 50.891 52.037 -0.007 0.000 0.844 36 A CB 2.009 21.002 19.000 -0.013 0.000 1.251 36 A HN -0.470 7.683 8.150 0.005 0.000 0.486 37 c N -0.141 118.449 118.600 -0.018 0.000 3.418 37 c HA 0.352 4.915 4.570 -0.012 0.000 0.238 37 c C -1.675 172.401 174.090 -0.023 0.000 1.205 37 c CA -2.798 53.522 56.329 -0.017 0.000 1.376 37 c CB -1.072 41.429 42.510 -0.015 0.000 1.826 37 c HN 0.211 8.425 8.230 -0.027 0.000 0.513 38 P HA 0.158 4.561 4.420 -0.028 0.000 0.249 38 P C -1.225 176.063 177.300 -0.020 0.000 1.737 38 P CA 0.416 63.502 63.100 -0.023 0.000 1.128 38 P CB -0.950 30.739 31.700 -0.019 0.000 1.942 39 R N 0.233 120.719 120.500 -0.022 0.000 3.578 39 R HA -0.031 4.299 4.340 -0.017 0.000 0.131 39 R C 0.413 176.699 176.300 -0.023 0.000 0.722 39 R CA -0.132 55.957 56.100 -0.020 0.000 1.328 39 R CB 1.138 31.428 30.300 -0.016 0.000 1.650 39 R HN 0.237 8.461 8.270 -0.027 0.031 0.485 40 N N 1.032 119.716 118.700 -0.027 0.000 2.347 40 N HA 0.035 4.758 4.740 -0.028 0.000 0.253 40 N C -1.896 173.591 175.510 -0.037 0.000 1.274 40 N CA 0.896 53.927 53.050 -0.031 0.000 0.941 40 N CB 1.043 39.511 38.487 -0.033 0.000 1.200 40 N HN -0.223 8.141 8.380 -0.027 0.000 0.514 41 c N -1.276 117.299 118.600 -0.041 0.000 2.607 41 c HA 0.048 4.646 4.570 -0.050 -0.058 0.350 41 c C -2.093 171.965 174.090 -0.053 0.000 1.101 41 c CA -0.521 55.781 56.329 -0.046 0.000 1.282 41 c CB 1.756 44.244 42.510 -0.037 0.000 1.825 41 c HN 0.052 8.258 8.230 -0.039 0.000 0.460 42 D N 4.949 125.310 120.400 -0.066 0.000 2.483 42 D HA 0.435 5.033 4.640 -0.071 0.000 0.281 42 D C -0.536 175.715 176.300 -0.082 0.000 1.174 42 D CA -2.683 51.271 54.000 -0.077 0.000 0.938 42 D CB 2.257 43.001 40.800 -0.093 0.000 1.002 42 D HN 0.094 8.423 8.370 -0.069 0.000 0.501 43 P HA -0.131 4.252 4.420 -0.062 0.000 0.223 43 P C 0.284 177.532 177.300 -0.086 0.000 1.144 43 P CA 1.102 64.162 63.100 -0.067 0.000 0.783 43 P CB 0.311 31.980 31.700 -0.052 0.000 0.771 44 R N -3.991 116.447 120.500 -0.103 0.000 2.073 44 R HA -0.219 4.046 4.340 -0.126 0.000 0.229 44 R C 0.648 176.835 176.300 -0.187 0.000 1.120 44 R CA 1.213 57.230 56.100 -0.137 0.000 0.967 44 R CB 0.091 30.307 30.300 -0.140 0.000 0.862 44 R HN -0.632 7.597 8.270 -0.096 -0.016 0.436 45 I N -2.419 118.044 120.570 -0.178 0.000 2.932 45 I HA -0.488 3.522 4.170 -0.267 0.000 0.295 45 I C -1.463 174.528 176.117 -0.211 0.000 1.227 45 I CA 2.108 63.284 61.300 -0.206 0.000 1.429 45 I CB 0.538 38.446 38.000 -0.154 0.000 1.339 45 I HN -0.562 7.829 8.210 -0.148 -0.270 0.589 46 A N 6.957 129.590 122.820 -0.311 0.000 1.933 46 A HA 0.114 4.344 4.320 -0.151 0.000 0.198 46 A C -0.777 176.695 177.584 -0.187 0.000 1.617 46 A CA 0.626 52.458 52.037 -0.341 0.000 1.039 46 A CB 2.804 21.411 19.000 -0.655 0.000 1.066 46 A HN 0.315 8.251 8.150 -0.357 0.000 0.484 47 Y N -6.057 114.336 120.300 0.154 0.000 2.952 47 Y HA 0.169 4.773 4.550 0.090 0.000 0.346 47 Y C -2.261 173.770 175.900 0.219 0.000 1.388 47 Y CA -1.302 56.886 58.100 0.146 0.000 1.097 47 Y CB 0.296 38.832 38.460 0.127 0.000 1.732 47 Y HN -0.280 7.737 8.280 -0.438 0.000 0.431 48 G N -1.019 108.072 108.800 0.484 0.000 2.574 48 G HA2 0.369 4.769 3.960 0.472 0.000 0.306 48 G HA3 0.369 4.585 3.960 0.426 0.000 0.306 48 G C -1.086 173.999 174.900 0.308 0.000 1.334 48 G CA -1.210 44.147 45.100 0.428 0.000 0.954 48 G HN 0.158 8.706 8.290 0.430 0.000 0.500 49 I N 5.306 126.037 120.570 0.269 0.000 2.357 49 I HA 0.025 4.226 4.170 0.052 0.000 0.300 49 I C 0.018 176.179 176.117 0.073 0.000 1.159 49 I CA -1.904 59.457 61.300 0.102 0.000 1.339 49 I CB -2.666 35.339 38.000 0.007 0.000 1.458 49 I HN 0.081 8.491 8.210 0.332 0.000 0.577 50 c N 9.697 128.332 118.600 0.060 0.000 2.534 50 c HA 0.244 4.841 4.570 0.044 0.000 0.385 50 c C 0.046 174.141 174.090 0.009 0.000 1.264 50 c CA -2.391 53.962 56.329 0.040 0.000 2.342 50 c CB -0.743 41.797 42.510 0.049 0.000 2.564 50 c HN 0.096 8.284 8.230 0.059 0.077 0.603 51 P HA -0.190 4.220 4.420 -0.016 0.000 0.220 51 P C -0.344 176.950 177.300 -0.009 0.000 1.148 51 P CA 1.875 64.969 63.100 -0.009 0.000 0.803 51 P CB -0.057 31.637 31.700 -0.009 0.000 0.782 52 L N -3.584 117.637 121.223 -0.002 0.000 2.209 52 L HA -0.073 4.263 4.340 -0.007 0.000 0.207 52 L C 0.243 177.107 176.870 -0.010 0.000 1.094 52 L CA 0.956 55.794 54.840 -0.003 0.000 0.790 52 L CB -0.749 41.313 42.059 0.005 0.000 0.932 52 L HN 0.197 8.400 8.230 0.005 0.031 0.447 53 A N 0.000 122.814 122.820 -0.010 0.000 0.000 53 A HA 0.000 4.298 4.320 -0.037 0.000 0.000 53 A CA 0.000 52.022 52.037 -0.026 0.000 0.000 53 A CB 0.000 18.987 19.000 -0.022 0.000 0.000 53 A HN 0.000 8.041 8.150 -0.000 0.109 0.000