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 1iy6_7_A DATA FIRST_RESID 3 DATA SEQUENCE AVSVDcSEYP KcAcTMEYRP LcGSDNKTYG NKcNFccAVV ESNGTLTLSH DATA SEQUENCE FGKc 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 3 A HA 0.000 4.322 4.320 0.003 0.000 0.244 3 A C 0.000 177.584 177.584 -0.001 0.000 1.274 3 A CA 0.000 52.038 52.037 0.001 0.000 0.836 3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 V N 0.039 119.954 119.914 0.001 0.000 3.185 4 V HA 0.148 4.257 4.120 -0.018 0.000 0.305 4 V C -0.692 175.406 176.094 0.006 0.000 1.090 4 V CA -0.450 61.847 62.300 -0.005 0.000 1.107 4 V CB 1.128 32.946 31.823 -0.008 0.000 1.061 4 V HN 0.307 8.502 8.190 0.008 0.000 0.480 5 S N 4.004 119.706 115.700 0.004 0.000 3.170 5 S HA 0.199 4.672 4.470 0.005 0.000 0.257 5 S C -1.322 173.280 174.600 0.003 0.000 1.284 5 S CA -0.332 57.870 58.200 0.005 0.000 0.973 5 S CB -0.568 62.634 63.200 0.003 0.000 1.330 5 S HN 0.132 8.443 8.310 0.002 0.000 0.493 6 V N 2.876 122.802 119.914 0.019 0.000 2.655 6 V HA 0.132 4.252 4.120 -0.000 0.000 0.301 6 V C -1.777 174.341 176.094 0.041 0.000 1.082 6 V CA 0.390 62.712 62.300 0.036 0.000 0.899 6 V CB 2.390 34.280 31.823 0.112 0.000 1.014 6 V HN -0.506 7.699 8.190 0.025 0.000 0.429 7 D N 7.464 127.871 120.400 0.012 0.000 2.763 7 D HA 0.228 4.883 4.640 0.025 0.000 0.235 7 D C -1.202 175.092 176.300 -0.010 0.000 1.334 7 D CA -0.222 53.784 54.000 0.010 0.000 0.950 7 D CB 1.427 42.229 40.800 0.005 0.000 1.433 7 D HN 0.028 8.389 8.370 -0.015 0.000 0.580 8 c N 2.655 121.263 118.600 0.013 0.000 3.359 8 c HA 0.234 4.808 4.570 0.006 0.000 0.194 8 c C 0.381 174.520 174.090 0.081 0.000 1.659 8 c CA -2.114 54.232 56.329 0.028 0.000 1.338 8 c CB -0.536 41.983 42.510 0.015 0.000 2.109 8 c HN 0.312 8.557 8.230 0.026 0.000 0.518 9 S N 3.755 119.495 115.700 0.066 0.000 2.942 9 S HA 0.015 4.516 4.470 0.051 0.000 0.244 9 S C -0.588 174.058 174.600 0.077 0.000 1.011 9 S CA 1.271 59.507 58.200 0.059 0.000 1.102 9 S CB -0.949 62.275 63.200 0.040 0.000 0.812 9 S HN 0.092 8.624 8.310 0.052 -0.190 0.486 10 E N -2.835 117.440 120.200 0.126 0.000 3.194 10 E HA 0.011 4.400 4.350 0.065 0.000 0.114 10 E C -1.592 175.105 176.600 0.162 0.000 0.882 10 E CA 0.159 56.626 56.400 0.112 0.000 1.545 10 E CB -1.089 28.669 29.700 0.096 0.000 0.986 10 E HN -0.495 7.836 8.360 0.167 0.129 0.357 11 Y N 1.461 121.766 120.300 0.008 0.000 2.525 11 Y HA 0.280 4.836 4.550 0.010 0.000 0.365 11 Y C -2.388 173.517 175.900 0.009 0.000 0.929 11 Y CA -2.659 55.448 58.100 0.011 0.000 1.196 11 Y CB 1.209 39.680 38.460 0.017 0.000 1.232 11 Y HN -0.840 7.577 8.280 0.229 0.000 0.613 12 P HA 0.148 4.589 4.420 0.035 0.000 0.252 12 P C -1.691 175.590 177.300 -0.031 0.000 1.727 12 P CA -0.186 62.915 63.100 0.002 0.000 1.134 12 P CB -1.155 30.537 31.700 -0.013 0.000 1.876 13 K N 0.970 121.373 120.400 0.005 0.000 2.767 13 K HA 0.166 4.476 4.320 -0.018 0.000 0.286 13 K C -1.159 175.468 176.600 0.046 0.000 1.177 13 K CA -0.457 55.825 56.287 -0.008 0.000 1.078 13 K CB 0.000 32.456 32.500 -0.073 0.000 1.358 13 K HN -0.452 7.812 8.250 0.062 0.024 0.531 14 c N -0.321 118.301 118.600 0.037 0.000 2.319 14 c HA 0.102 4.719 4.570 0.079 0.000 0.350 14 c C -0.080 174.030 174.090 0.033 0.000 1.326 14 c CA -0.438 55.922 56.329 0.050 0.000 1.737 14 c CB -2.153 40.380 42.510 0.038 0.000 1.988 14 c HN 0.318 8.560 8.230 0.021 0.000 0.582 15 A N -0.591 122.246 122.820 0.027 0.000 3.248 15 A HA 0.155 4.483 4.320 0.014 0.000 0.315 15 A C -1.049 176.548 177.584 0.021 0.000 0.974 15 A CA -0.159 51.888 52.037 0.016 0.000 0.939 15 A CB 0.027 19.030 19.000 0.005 0.000 1.061 15 A HN -0.230 7.830 8.150 0.028 0.107 0.481 16 c N 0.607 119.228 118.600 0.034 0.000 2.397 16 c HA 0.225 4.815 4.570 0.032 0.000 0.343 16 c C -0.435 173.666 174.090 0.018 0.000 1.188 16 c CA -0.779 55.572 56.329 0.037 0.000 1.992 16 c CB 0.852 43.402 42.510 0.067 0.000 2.358 16 c HN -0.069 8.185 8.230 0.041 0.000 0.518 17 T N 2.748 117.312 114.554 0.016 0.000 3.824 17 T HA 0.201 4.545 4.350 -0.010 0.000 0.232 17 T C -1.231 173.479 174.700 0.018 0.000 0.927 17 T CA 0.813 62.917 62.100 0.008 0.000 1.620 17 T CB -0.501 68.374 68.868 0.012 0.000 0.762 17 T HN 0.121 8.375 8.240 0.023 0.000 0.619 18 M N 0.960 120.570 119.600 0.017 0.000 3.033 18 M HA 0.248 4.746 4.480 0.030 0.000 0.178 18 M C 0.177 176.499 176.300 0.036 0.000 1.565 18 M CA 0.116 55.431 55.300 0.026 0.000 1.488 18 M CB 0.482 33.097 32.600 0.025 0.000 0.877 18 M HN -0.369 7.925 8.290 0.007 0.000 0.542 19 E N 0.017 120.233 120.200 0.026 0.000 2.318 19 E HA 0.080 4.473 4.350 0.072 0.000 0.265 19 E C -0.908 175.725 176.600 0.055 0.000 1.069 19 E CA -0.667 55.761 56.400 0.047 0.000 0.893 19 E CB 0.916 30.628 29.700 0.020 0.000 1.076 19 E HN -0.374 7.994 8.360 0.013 0.000 0.414 20 Y N 3.274 123.569 120.300 -0.007 0.000 2.365 20 Y HA 0.036 4.591 4.550 0.008 0.000 0.340 20 Y C 0.247 176.138 175.900 -0.016 0.000 1.016 20 Y CA 0.721 58.820 58.100 -0.002 0.000 1.196 20 Y CB 0.663 39.124 38.460 0.002 0.000 1.167 20 Y HN 0.270 8.676 8.280 0.210 0.000 0.509 21 R N 6.363 126.785 120.500 -0.131 0.000 2.921 21 R HA 0.383 4.742 4.340 0.032 0.000 0.269 21 R C -2.699 173.559 176.300 -0.071 0.000 1.696 21 R CA -2.628 53.438 56.100 -0.057 0.000 1.161 21 R CB 2.081 32.307 30.300 -0.122 0.000 1.337 21 R HN 0.139 8.165 8.270 -0.408 0.000 0.496 22 P HA 0.390 5.034 4.420 0.024 -0.210 0.279 22 P C -1.677 175.681 177.300 0.096 0.000 1.318 22 P CA -0.723 62.420 63.100 0.072 0.000 0.819 22 P CB 0.290 32.094 31.700 0.174 0.000 0.927 23 L N 3.182 124.484 121.223 0.131 0.000 2.313 23 L HA 0.335 4.795 4.340 0.200 0.000 0.283 23 L C -1.577 175.365 176.870 0.119 0.000 1.013 23 L CA -1.690 53.248 54.840 0.165 0.000 0.816 23 L CB 1.914 44.072 42.059 0.165 0.000 1.236 23 L HN -0.320 8.007 8.230 0.161 0.000 0.419 24 c N 5.860 124.375 118.600 -0.141 0.000 2.262 24 c HA 0.640 5.467 4.570 0.034 -0.237 0.413 24 c C 1.488 175.580 174.090 0.003 0.000 1.019 24 c CA -1.407 54.819 56.329 -0.171 0.000 1.320 24 c CB -1.905 40.126 42.510 -0.799 0.000 1.657 24 c HN 0.183 8.231 8.230 -0.303 0.000 0.510 25 G N 5.873 114.815 108.800 0.237 0.000 2.568 25 G HA2 -0.220 4.018 3.960 0.315 0.000 0.231 25 G HA3 -0.220 4.016 3.960 0.330 -0.077 0.231 25 G C 0.252 175.254 174.900 0.170 0.000 1.261 25 G CA 0.461 45.718 45.100 0.262 0.000 0.855 25 G HN 0.262 8.805 8.290 0.421 0.000 0.576 26 S N 2.905 118.688 115.700 0.137 0.000 2.461 26 S HA -0.210 4.314 4.470 0.091 0.000 0.246 26 S C 0.174 174.832 174.600 0.096 0.000 1.007 26 S CA 2.656 60.913 58.200 0.096 0.000 0.976 26 S CB -0.057 63.185 63.200 0.070 0.000 0.763 26 S HN -0.060 8.261 8.310 0.167 0.089 0.508 27 D N -2.103 118.365 120.400 0.114 0.000 2.413 27 D HA -0.034 4.649 4.640 0.072 0.000 0.237 27 D C -0.438 175.924 176.300 0.104 0.000 1.171 27 D CA -1.141 52.916 54.000 0.096 0.000 0.839 27 D CB -1.077 39.780 40.800 0.095 0.000 0.950 27 D HN -0.368 8.021 8.370 0.140 0.064 0.499 28 N N -2.254 116.518 118.700 0.121 0.000 2.727 28 N HA -0.589 4.242 4.740 0.151 0.000 0.249 28 N C -1.861 173.717 175.510 0.113 0.000 1.048 28 N CA 1.616 54.739 53.050 0.122 0.000 0.714 28 N CB -0.782 37.760 38.487 0.091 0.000 0.959 28 N HN -0.075 8.259 8.380 0.126 0.122 0.544 29 K N -2.333 118.159 120.400 0.153 0.000 2.203 29 K HA 0.212 4.556 4.320 0.041 0.000 0.251 29 K C -1.576 175.116 176.600 0.153 0.000 0.944 29 K CA -1.328 55.023 56.287 0.107 0.000 0.829 29 K CB 3.261 35.811 32.500 0.084 0.000 1.125 29 K HN -0.615 7.861 8.250 0.203 -0.104 0.430 30 T N 6.295 120.867 114.554 0.030 0.000 2.753 30 T HA 0.228 4.840 4.350 0.165 -0.163 0.297 30 T C -0.791 173.908 174.700 -0.002 0.000 0.981 30 T CA -0.053 62.093 62.100 0.078 0.000 0.956 30 T CB 0.001 68.896 68.868 0.045 0.000 0.936 30 T HN 0.141 8.355 8.240 -0.043 0.000 0.463 31 Y N 6.156 126.480 120.300 0.039 0.000 2.320 31 Y HA 0.052 4.613 4.550 0.018 0.000 0.324 31 Y C 1.125 176.999 175.900 -0.044 0.000 1.190 31 Y CA 0.023 58.142 58.100 0.031 0.000 1.215 31 Y CB 1.532 40.065 38.460 0.122 0.000 1.221 31 Y HN 0.048 8.641 8.280 0.521 0.000 0.486 32 G N -0.612 108.206 108.800 0.031 0.000 2.443 32 G HA2 -0.347 3.453 3.960 -0.266 0.000 0.219 32 G HA3 -0.347 3.528 3.960 -0.141 0.000 0.219 32 G C -1.538 173.268 174.900 -0.158 0.000 1.131 32 G CA 1.311 46.324 45.100 -0.146 0.000 0.775 32 G HN 0.695 9.008 8.290 0.037 0.000 0.547 33 N N -5.966 112.734 118.700 0.000 0.000 3.501 33 N HA 0.159 5.099 4.740 -0.076 -0.245 0.235 33 N C -0.662 174.871 175.510 0.038 0.000 1.442 33 N CA -1.100 51.932 53.050 -0.031 0.000 0.872 33 N CB 0.708 39.157 38.487 -0.063 0.000 1.414 33 N HN -0.697 7.730 8.380 0.120 0.025 0.485 34 K N -0.640 119.734 120.400 -0.044 0.000 2.442 34 K HA -0.235 4.081 4.320 -0.006 0.000 0.199 34 K C 1.021 177.649 176.600 0.046 0.000 1.044 34 K CA 2.816 59.080 56.287 -0.039 0.000 0.941 34 K CB -0.243 32.156 32.500 -0.169 0.000 0.759 34 K HN 0.467 8.655 8.250 -0.103 0.000 0.472 35 c N -3.507 115.128 118.600 0.057 0.000 2.450 35 c HA -0.154 4.473 4.570 0.095 0.000 0.279 35 c C 1.549 175.739 174.090 0.167 0.000 1.335 35 c CA 2.228 58.628 56.329 0.118 0.000 1.749 35 c CB -1.702 40.888 42.510 0.134 0.000 1.963 35 c HN 0.099 8.401 8.230 0.035 -0.052 0.501 36 N N -0.296 118.515 118.700 0.185 0.000 2.409 36 N HA -0.189 4.667 4.740 0.195 0.000 0.179 36 N C 1.439 177.133 175.510 0.307 0.000 1.032 36 N CA 2.994 56.199 53.050 0.258 0.000 0.898 36 N CB 0.307 38.972 38.487 0.298 0.000 0.971 36 N HN -0.222 8.390 8.380 0.162 -0.134 0.441 37 F N 1.565 121.521 119.950 0.011 0.000 2.293 37 F HA -0.231 3.909 4.527 -0.645 0.000 0.297 37 F C 1.032 176.753 175.800 -0.131 0.000 1.089 37 F CA 3.690 61.516 58.000 -0.290 0.000 1.377 37 F CB 0.334 39.136 39.000 -0.329 0.000 1.051 37 F HN -0.477 7.840 8.300 0.273 0.147 0.511 38 c N -0.632 118.049 118.600 0.136 0.000 2.446 38 c HA -0.241 4.372 4.570 0.072 0.000 0.279 38 c C 1.862 175.983 174.090 0.053 0.000 1.366 38 c CA 3.078 59.450 56.329 0.071 0.000 1.763 38 c CB -2.810 39.705 42.510 0.009 0.000 1.929 38 c HN -0.096 8.147 8.230 0.175 0.092 0.509 39 c N 0.775 119.422 118.600 0.078 0.000 2.466 39 c HA -0.162 4.461 4.570 0.088 0.000 0.278 39 c C 1.788 175.884 174.090 0.010 0.000 1.288 39 c CA 3.760 60.133 56.329 0.073 0.000 1.722 39 c CB -1.544 41.026 42.510 0.100 0.000 2.017 39 c HN -0.395 7.761 8.230 0.107 0.137 0.488 40 A N -0.649 122.153 122.820 -0.031 0.000 2.015 40 A HA -0.294 4.022 4.320 -0.008 0.000 0.219 40 A C 1.719 179.200 177.584 -0.171 0.000 1.163 40 A CA 3.038 55.028 52.037 -0.078 0.000 0.646 40 A CB -0.778 18.173 19.000 -0.081 0.000 0.806 40 A HN -0.283 7.856 8.150 -0.018 0.000 0.448 41 V N -1.672 118.108 119.914 -0.225 0.000 2.591 41 V HA -0.278 3.725 4.120 -0.195 0.000 0.249 41 V C 1.704 177.761 176.094 -0.061 0.000 1.053 41 V CA 3.686 65.886 62.300 -0.167 0.000 1.068 41 V CB 0.174 31.919 31.823 -0.131 0.000 0.689 41 V HN -0.522 7.393 8.190 -0.235 0.134 0.462 42 V N -3.437 116.462 119.914 -0.024 0.000 3.406 42 V HA -0.198 3.926 4.120 0.006 0.000 0.263 42 V C 0.712 176.805 176.094 -0.002 0.000 1.172 42 V CA 1.887 64.191 62.300 0.006 0.000 1.140 42 V CB -0.033 31.813 31.823 0.039 0.000 0.784 42 V HN -0.540 7.538 8.190 -0.022 0.099 0.467 43 E N -2.408 117.784 120.200 -0.013 0.000 2.473 43 E HA 0.064 4.412 4.350 -0.004 0.000 0.204 43 E C 0.705 177.294 176.600 -0.018 0.000 0.994 43 E CA 1.322 57.717 56.400 -0.009 0.000 0.945 43 E CB 0.523 30.222 29.700 -0.002 0.000 0.990 43 E HN -0.412 7.769 8.360 -0.026 0.164 0.493 44 S N -1.211 114.470 115.700 -0.033 0.000 2.523 44 S HA -0.053 4.403 4.470 -0.023 0.000 0.217 44 S C 0.589 175.173 174.600 -0.028 0.000 0.996 44 S CA 0.129 58.309 58.200 -0.034 0.000 0.921 44 S CB 1.697 64.862 63.200 -0.058 0.000 0.829 44 S HN -0.414 7.764 8.310 -0.045 0.105 0.495 45 N N 0.760 119.445 118.700 -0.024 0.000 2.901 45 N HA -0.227 4.508 4.740 -0.009 0.000 0.248 45 N C -0.046 175.453 175.510 -0.017 0.000 1.044 45 N CA 0.959 54.000 53.050 -0.015 0.000 0.847 45 N CB -0.717 37.764 38.487 -0.010 0.000 1.127 45 N HN -0.228 8.090 8.380 -0.025 0.048 0.562 46 G N -4.169 104.612 108.800 -0.031 0.000 2.159 46 G HA2 -0.433 3.504 3.960 -0.038 0.000 0.256 46 G HA3 -0.433 3.520 3.960 -0.011 0.000 0.256 46 G C 0.262 175.147 174.900 -0.026 0.000 0.977 46 G CA 0.450 45.534 45.100 -0.027 0.000 0.652 46 G HN -0.164 8.063 8.290 -0.044 0.037 0.531 47 T N 0.737 115.272 114.554 -0.031 0.000 2.942 47 T HA -0.104 4.239 4.350 -0.012 0.000 0.265 47 T C 0.464 175.145 174.700 -0.031 0.000 1.062 47 T CA 1.448 63.535 62.100 -0.022 0.000 1.139 47 T CB 0.554 69.411 68.868 -0.017 0.000 0.883 47 T HN -0.304 7.743 8.240 -0.035 0.172 0.468 48 L N 1.276 122.459 121.223 -0.067 0.000 2.436 48 L HA 0.113 4.425 4.340 -0.046 0.000 0.265 48 L C -1.374 175.444 176.870 -0.086 0.000 1.168 48 L CA 0.559 55.342 54.840 -0.095 0.000 0.815 48 L CB 0.865 42.813 42.059 -0.184 0.000 1.109 48 L HN -0.474 7.707 8.230 -0.082 0.000 0.462 49 T N -2.558 111.990 114.554 -0.011 0.000 2.565 49 T HA 0.208 4.686 4.350 0.214 0.000 0.266 49 T C -1.712 173.199 174.700 0.350 0.000 0.905 49 T CA -2.226 59.966 62.100 0.153 0.000 1.122 49 T CB 2.535 71.456 68.868 0.088 0.000 1.437 49 T HN -0.398 7.840 8.240 -0.004 0.000 0.506 50 L N -1.794 119.577 121.223 0.247 0.000 2.333 50 L HA 0.324 4.811 4.340 0.245 0.000 0.269 50 L C -1.391 175.458 176.870 -0.034 0.000 1.010 50 L CA -1.048 53.836 54.840 0.074 0.000 0.818 50 L CB 3.554 45.449 42.059 -0.275 0.000 1.306 50 L HN 0.187 8.504 8.230 0.145 0.000 0.430 51 S N 1.797 117.458 115.700 -0.064 0.000 2.731 51 S HA 0.064 4.548 4.470 0.024 0.000 0.244 51 S C -0.919 173.701 174.600 0.033 0.000 1.084 51 S CA 0.220 58.435 58.200 0.025 0.000 0.877 51 S CB 1.122 64.419 63.200 0.162 0.000 0.798 51 S HN 0.359 8.528 8.310 -0.098 0.083 0.496 52 H N -4.018 114.929 119.070 -0.205 0.000 3.629 52 H HA 0.022 4.331 4.556 -0.411 0.000 0.402 52 H C -1.504 173.744 175.328 -0.133 0.000 1.713 52 H CA -0.986 54.914 56.048 -0.246 0.000 1.641 52 H CB -0.454 29.247 29.762 -0.102 0.000 2.619 52 H HN -0.618 7.440 8.280 -0.370 0.000 0.346 53 F N 4.698 124.579 119.950 -0.115 0.000 2.433 53 F HA -0.272 4.147 4.527 -0.180 0.000 0.398 53 F C 0.622 176.395 175.800 -0.045 0.000 1.002 53 F CA 0.785 58.711 58.000 -0.124 0.000 1.053 53 F CB -1.408 37.544 39.000 -0.080 0.000 0.928 53 F HN 0.393 8.117 8.300 -0.959 0.000 0.529 54 G N 2.672 111.522 108.800 0.082 0.000 2.368 54 G HA2 -0.148 3.909 3.960 0.162 0.000 0.301 54 G HA3 -0.148 3.966 3.960 0.257 0.000 0.301 54 G C -2.989 171.976 174.900 0.108 0.000 1.640 54 G CA -0.655 44.535 45.100 0.150 0.000 0.941 54 G HN -0.313 7.978 8.290 0.002 0.000 0.695 55 K N 0.833 121.326 120.400 0.154 0.000 2.530 55 K HA -0.334 4.061 4.320 0.125 0.000 0.280 55 K C 0.489 177.204 176.600 0.191 0.000 1.004 55 K CA 1.158 57.533 56.287 0.146 0.000 1.071 55 K CB 0.296 32.878 32.500 0.136 0.000 0.876 55 K HN 0.076 8.421 8.250 0.158 0.000 0.487 56 c N 0.000 118.693 118.600 0.154 0.000 0.000 56 c HA 0.000 4.790 4.570 0.367 0.000 0.000 56 c CA 0.000 56.455 56.329 0.211 0.000 0.000 56 c CB 0.000 42.599 42.510 0.149 0.000 0.000 56 c HN 0.000 8.299 8.230 0.114 0.000 0.000