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 1l6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR 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 H HA 0.000 4.527 4.556 -0.049 0.000 0.296 1 H C 0.000 175.285 175.328 -0.072 0.000 0.993 1 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 1 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 2 M N -0.664 118.896 119.600 -0.067 0.000 2.724 2 M HA 0.275 4.720 4.480 -0.059 0.000 0.231 2 M C 0.445 176.610 176.300 -0.225 0.000 1.568 2 M CA 1.240 56.466 55.300 -0.123 0.000 1.153 2 M CB 1.868 34.378 32.600 -0.150 0.000 1.345 2 M HN 0.334 8.546 8.290 -0.129 0.000 0.555 3 G N -0.019 108.546 108.800 -0.392 0.000 2.733 3 G HA2 -0.249 3.509 3.960 -0.338 0.000 0.686 3 G HA3 -0.249 3.589 3.960 -0.205 0.000 0.686 3 G C -1.667 172.848 174.900 -0.642 0.000 1.373 3 G CA -0.359 44.500 45.100 -0.402 0.000 0.838 3 G HN 0.308 8.351 8.290 -0.412 0.000 0.588 4 H N -0.502 118.566 119.070 -0.003 0.000 3.398 4 H HA 0.095 4.650 4.556 -0.002 0.000 0.260 4 H C -0.410 174.917 175.328 -0.002 0.000 1.189 4 H CA -0.424 55.623 56.048 -0.003 0.000 1.145 4 H CB 0.969 30.728 29.762 -0.006 0.000 1.599 4 H HN 0.013 8.253 8.280 -0.065 0.000 0.615 5 I N 1.313 121.925 120.570 0.069 0.000 2.648 5 I HA 0.165 4.366 4.170 0.053 0.000 0.304 5 I C -0.361 175.767 176.117 0.017 0.000 1.009 5 I CA -0.574 60.753 61.300 0.044 0.000 1.114 5 I CB 1.089 39.112 38.000 0.038 0.000 1.293 5 I HN -0.572 7.656 8.210 0.029 0.000 0.449 6 Q N 2.129 121.939 119.800 0.016 0.000 2.409 6 Q HA 0.161 4.501 4.340 0.001 0.000 0.345 6 Q C -1.418 174.586 176.000 0.007 0.000 0.847 6 Q CA 0.268 56.075 55.803 0.007 0.000 1.092 6 Q CB 0.972 29.715 28.738 0.009 0.000 1.377 6 Q HN 0.161 8.443 8.270 0.020 0.000 0.399 7 I N 2.005 122.579 120.570 0.006 0.000 2.542 7 I HA 0.259 4.433 4.170 0.006 0.000 0.278 7 I C -2.339 173.778 176.117 0.001 0.000 1.069 7 I CA -2.277 59.026 61.300 0.005 0.000 1.100 7 I CB 1.634 39.639 38.000 0.008 0.000 1.204 7 I HN -0.030 8.183 8.210 0.006 0.000 0.470 8 P HA 0.333 4.747 4.420 -0.011 0.000 0.275 8 P C -1.964 175.333 177.300 -0.004 0.000 1.276 8 P CA -1.519 61.576 63.100 -0.008 0.000 0.782 8 P CB -0.456 31.236 31.700 -0.013 0.000 0.851 9 P HA 0.047 4.470 4.420 0.004 0.000 0.278 9 P C 0.416 177.715 177.300 -0.002 0.000 1.238 9 P CA -0.194 62.906 63.100 -0.000 0.000 0.794 9 P CB 0.560 32.260 31.700 -0.001 0.000 0.955 10 G N 2.380 111.183 108.800 0.006 0.000 2.180 10 G HA2 -0.264 3.708 3.960 0.019 0.000 0.263 10 G HA3 -0.264 3.700 3.960 0.006 0.000 0.263 10 G C 0.600 175.506 174.900 0.010 0.000 0.989 10 G CA 0.925 46.031 45.100 0.011 0.000 0.692 10 G HN 0.175 8.471 8.290 0.009 0.000 0.526 11 L N -0.702 120.524 121.223 0.005 0.000 2.168 11 L HA 0.029 4.362 4.340 -0.013 0.000 0.203 11 L C 0.801 177.685 176.870 0.023 0.000 1.078 11 L CA 2.214 57.054 54.840 -0.000 0.000 0.780 11 L CB -0.358 41.694 42.059 -0.010 0.000 0.939 11 L HN -0.714 7.442 8.230 0.004 0.077 0.451 12 T N 2.204 116.774 114.554 0.027 0.000 2.545 12 T HA -0.422 3.952 4.350 0.040 0.000 0.261 12 T C 1.436 176.169 174.700 0.056 0.000 1.097 12 T CA 4.338 66.462 62.100 0.039 0.000 1.189 12 T CB -1.176 67.711 68.868 0.031 0.000 0.863 12 T HN -0.005 8.247 8.240 0.020 0.000 0.405 13 E N 0.852 121.084 120.200 0.054 0.000 2.055 13 E HA -0.301 4.089 4.350 0.066 0.000 0.209 13 E C 2.167 178.827 176.600 0.101 0.000 1.036 13 E CA 3.375 59.817 56.400 0.069 0.000 0.849 13 E CB -0.584 29.152 29.700 0.059 0.000 0.767 13 E HN 0.176 8.562 8.360 0.043 0.000 0.461 14 L N -1.771 119.516 121.223 0.107 0.000 1.976 14 L HA -0.510 3.956 4.340 0.210 0.000 0.223 14 L C 2.223 179.211 176.870 0.198 0.000 1.081 14 L CA 3.014 57.955 54.840 0.169 0.000 0.784 14 L CB -0.151 41.982 42.059 0.123 0.000 0.896 14 L HN -0.685 7.593 8.230 0.080 0.000 0.438 15 L N -3.351 117.955 121.223 0.138 0.000 1.990 15 L HA -0.579 3.857 4.340 0.160 0.000 0.213 15 L C 2.187 179.173 176.870 0.193 0.000 1.072 15 L CA 2.893 57.826 54.840 0.155 0.000 0.755 15 L CB -0.703 41.413 42.059 0.095 0.000 0.889 15 L HN -0.296 7.990 8.230 0.093 0.000 0.432 16 Q N -1.599 118.282 119.800 0.134 0.000 2.012 16 Q HA -0.491 3.906 4.340 0.095 0.000 0.211 16 Q C 2.525 178.599 176.000 0.124 0.000 1.009 16 Q CA 3.401 59.270 55.803 0.110 0.000 0.866 16 Q CB -0.240 28.547 28.738 0.082 0.000 0.945 16 Q HN 0.510 8.737 8.270 0.110 0.110 0.414 17 G N -2.258 106.624 108.800 0.138 0.000 2.556 17 G HA2 -0.412 3.600 3.960 0.087 0.000 0.220 17 G HA3 -0.412 3.644 3.960 0.159 0.000 0.220 17 G C 0.491 175.457 174.900 0.109 0.000 1.156 17 G CA 2.528 47.703 45.100 0.125 0.000 0.766 17 G HN -0.127 8.247 8.290 0.141 0.000 0.583 18 Y N 3.032 123.308 120.300 -0.041 0.000 2.002 18 Y HA -0.395 4.058 4.550 -0.313 -0.091 0.268 18 Y C 1.914 177.766 175.900 -0.079 0.000 1.177 18 Y CA 2.890 60.920 58.100 -0.116 0.000 1.111 18 Y CB -0.490 37.983 38.460 0.022 0.000 0.952 18 Y HN -0.457 7.952 8.280 0.323 0.064 0.491 19 T N -0.478 114.112 114.554 0.061 0.000 2.737 19 T HA -0.414 3.872 4.350 -0.106 0.000 0.269 19 T C 2.286 176.935 174.700 -0.085 0.000 1.040 19 T CA 4.805 66.879 62.100 -0.044 0.000 1.142 19 T CB -0.478 68.403 68.868 0.022 0.000 0.861 19 T HN -0.482 7.873 8.240 0.192 0.000 0.456 20 V N -1.304 118.584 119.914 -0.044 0.000 2.809 20 V HA -0.377 3.716 4.120 -0.045 0.000 0.256 20 V C 1.222 177.264 176.094 -0.088 0.000 1.080 20 V CA 3.130 65.401 62.300 -0.047 0.000 1.102 20 V CB -0.324 31.497 31.823 -0.003 0.000 0.705 20 V HN -0.216 7.853 8.190 0.001 0.122 0.475 21 E N 0.238 120.353 120.200 -0.141 0.000 2.057 21 E HA -0.150 4.147 4.350 -0.089 0.000 0.191 21 E C 2.096 178.507 176.600 -0.314 0.000 0.959 21 E CA 2.210 58.514 56.400 -0.160 0.000 0.828 21 E CB -0.060 29.548 29.700 -0.153 0.000 0.800 21 E HN -0.128 7.973 8.360 -0.152 0.169 0.460 22 V N -0.612 118.977 119.914 -0.541 0.000 2.527 22 V HA -0.385 3.049 4.120 -1.142 0.000 0.255 22 V C 1.737 177.572 176.094 -0.432 0.000 1.081 22 V CA 3.034 64.884 62.300 -0.751 0.000 1.092 22 V CB -1.221 30.149 31.823 -0.755 0.000 0.673 22 V HN -0.186 7.673 8.190 -0.551 0.000 0.470 23 L N -1.942 119.111 121.223 -0.285 0.000 2.168 23 L HA -0.179 4.049 4.340 -0.186 0.000 0.203 23 L C 2.837 179.617 176.870 -0.151 0.000 1.078 23 L CA 3.292 58.021 54.840 -0.186 0.000 0.780 23 L CB -0.205 41.775 42.059 -0.131 0.000 0.939 23 L HN -0.794 7.237 8.230 -0.267 0.040 0.451 24 R N -1.740 118.679 120.500 -0.135 0.000 2.339 24 R HA -0.175 4.120 4.340 -0.075 0.000 0.199 24 R C 0.246 176.487 176.300 -0.099 0.000 1.018 24 R CA 1.936 57.981 56.100 -0.092 0.000 1.036 24 R CB -0.214 30.047 30.300 -0.064 0.000 0.899 24 R HN -0.302 7.806 8.270 -0.146 0.075 0.473 25 Q N -5.732 113.977 119.800 -0.153 0.000 1.882 25 Q HA 0.061 4.342 4.340 -0.099 0.000 0.188 25 Q C -1.674 174.198 176.000 -0.213 0.000 0.795 25 Q CA -0.977 54.740 55.803 -0.144 0.000 0.932 25 Q CB -0.365 28.308 28.738 -0.108 0.000 1.239 25 Q HN -0.557 7.493 8.270 -0.204 0.097 0.406 26 Q N 1.719 121.375 119.800 -0.240 0.000 2.524 26 Q HA -0.315 4.005 4.340 -0.323 -0.173 0.241 26 Q C -1.442 174.404 176.000 -0.256 0.000 1.234 26 Q CA 0.786 56.434 55.803 -0.259 0.000 0.852 26 Q CB -0.839 27.801 28.738 -0.165 0.000 0.965 26 Q HN -0.637 7.398 8.270 -0.215 0.106 0.331 27 P HA 0.145 4.461 4.420 -0.173 0.000 0.272 27 P C -1.771 175.433 177.300 -0.159 0.000 1.240 27 P CA -1.748 61.186 63.100 -0.277 0.000 0.791 27 P CB 0.384 31.798 31.700 -0.476 0.000 0.978 28 P HA -0.028 4.363 4.420 -0.049 0.000 0.234 28 P C -1.636 175.651 177.300 -0.022 0.000 1.167 28 P CA 0.807 63.884 63.100 -0.038 0.000 0.763 28 P CB 0.352 32.047 31.700 -0.008 0.000 0.835 29 D N -4.354 116.037 120.400 -0.015 0.000 2.787 29 D HA 0.049 4.691 4.640 0.005 0.000 0.215 29 D C -1.123 175.218 176.300 0.067 0.000 1.246 29 D CA -0.487 53.528 54.000 0.024 0.000 0.798 29 D CB 2.157 42.991 40.800 0.057 0.000 1.649 29 D HN -0.778 7.502 8.370 -0.033 0.070 0.507 30 L N 3.776 125.041 121.223 0.071 0.000 2.062 30 L HA -0.060 4.374 4.340 0.156 0.000 0.202 30 L C 0.957 177.994 176.870 0.279 0.000 1.079 30 L CA 3.403 58.341 54.840 0.163 0.000 0.755 30 L CB 0.432 42.556 42.059 0.110 0.000 0.913 30 L HN 0.282 8.539 8.230 0.046 0.000 0.445 31 V N -0.633 119.401 119.914 0.200 0.000 2.233 31 V HA -0.577 3.667 4.120 0.206 0.000 0.256 31 V C 1.895 178.108 176.094 0.199 0.000 1.069 31 V CA 4.716 67.129 62.300 0.188 0.000 1.054 31 V CB -0.726 31.171 31.823 0.122 0.000 0.664 31 V HN -0.124 8.156 8.190 0.150 0.000 0.453 32 D N -3.002 117.499 120.400 0.167 0.000 2.123 32 D HA -0.264 4.447 4.640 0.119 0.000 0.196 32 D C 1.954 178.366 176.300 0.188 0.000 0.992 32 D CA 3.074 57.163 54.000 0.149 0.000 0.833 32 D CB -0.507 40.365 40.800 0.121 0.000 0.954 32 D HN 0.090 8.546 8.370 0.144 0.000 0.455 33 F N 0.900 120.899 119.950 0.081 0.000 2.216 33 F HA -0.326 4.237 4.527 0.060 0.000 0.300 33 F C 0.890 176.793 175.800 0.172 0.000 1.085 33 F CA 2.946 60.989 58.000 0.072 0.000 1.326 33 F CB 0.007 38.995 39.000 -0.019 0.000 1.027 33 F HN -0.769 7.665 8.300 0.349 0.075 0.497 34 A N 0.298 123.308 122.820 0.317 0.000 1.930 34 A HA -0.198 4.395 4.320 0.456 0.000 0.217 34 A C 2.164 179.956 177.584 0.347 0.000 1.175 34 A CA 2.895 55.195 52.037 0.437 0.000 0.627 34 A CB -0.773 18.566 19.000 0.566 0.000 0.815 34 A HN 0.886 9.059 8.150 0.419 0.229 0.443 35 V N -1.112 118.934 119.914 0.219 0.000 2.379 35 V HA -0.538 3.700 4.120 0.198 0.000 0.245 35 V C 2.220 178.359 176.094 0.076 0.000 1.044 35 V CA 5.065 67.460 62.300 0.158 0.000 1.036 35 V CB 0.102 31.991 31.823 0.110 0.000 0.664 35 V HN -0.170 8.059 8.190 0.202 0.083 0.453 36 E N 0.048 120.252 120.200 0.006 0.000 2.028 36 E HA -0.354 3.981 4.350 -0.025 0.000 0.191 36 E C 2.229 178.748 176.600 -0.136 0.000 0.988 36 E CA 3.193 59.560 56.400 -0.054 0.000 0.799 36 E CB -0.298 29.369 29.700 -0.054 0.000 0.755 36 E HN -0.047 8.324 8.360 0.018 0.000 0.447 37 Y N 0.801 120.827 120.300 -0.457 0.000 2.097 37 Y HA -0.452 3.841 4.550 -0.429 0.000 0.282 37 Y C 1.662 177.350 175.900 -0.353 0.000 1.152 37 Y CA 3.761 61.527 58.100 -0.557 0.000 1.136 37 Y CB -0.079 37.746 38.460 -1.057 0.000 0.975 37 Y HN 0.028 8.086 8.280 -0.370 0.000 0.498 38 F N -3.275 116.551 119.950 -0.206 0.000 2.084 38 F HA -0.283 3.969 4.527 -0.458 0.000 0.296 38 F C 2.126 177.798 175.800 -0.214 0.000 1.111 38 F CA 3.112 60.957 58.000 -0.259 0.000 1.224 38 F CB -0.465 38.501 39.000 -0.057 0.000 0.991 38 F HN -0.428 7.820 8.300 -0.086 0.000 0.471 39 T N 0.615 115.210 114.554 0.069 0.000 2.721 39 T HA -0.472 3.888 4.350 0.018 0.000 0.268 39 T C 1.689 176.359 174.700 -0.050 0.000 1.038 39 T CA 4.642 66.746 62.100 0.006 0.000 1.145 39 T CB -0.170 68.702 68.868 0.007 0.000 0.858 39 T HN 0.075 8.275 8.240 0.117 0.111 0.459 40 R N -1.130 119.303 120.500 -0.111 0.000 2.093 40 R HA -0.148 4.143 4.340 -0.083 0.000 0.224 40 R C 2.455 178.662 176.300 -0.154 0.000 1.101 40 R CA 2.625 58.649 56.100 -0.127 0.000 0.979 40 R CB -0.015 30.193 30.300 -0.154 0.000 0.877 40 R HN -0.517 7.650 8.270 -0.144 0.017 0.441 41 L N 0.693 121.769 121.223 -0.245 0.000 2.137 41 L HA -0.348 3.854 4.340 -0.230 0.000 0.213 41 L C 2.194 179.009 176.870 -0.093 0.000 1.085 41 L CA 3.012 57.725 54.840 -0.210 0.000 0.760 41 L CB -0.418 41.503 42.059 -0.231 0.000 0.893 41 L HN -0.093 7.847 8.230 -0.336 0.089 0.434 42 R N -1.249 119.212 120.500 -0.064 0.000 2.120 42 R HA -0.317 4.004 4.340 -0.033 0.000 0.234 42 R C 1.536 177.813 176.300 -0.039 0.000 1.123 42 R CA 2.901 58.977 56.100 -0.040 0.000 0.975 42 R CB -0.020 30.261 30.300 -0.032 0.000 0.866 42 R HN -0.575 7.632 8.270 -0.066 0.024 0.446 43 E N -2.827 117.345 120.200 -0.047 0.000 2.476 43 E HA 0.143 4.476 4.350 -0.029 0.000 0.196 43 E C -0.040 176.536 176.600 -0.040 0.000 1.029 43 E CA -0.141 56.236 56.400 -0.037 0.000 0.896 43 E CB 0.244 29.923 29.700 -0.035 0.000 1.012 43 E HN -0.088 8.095 8.360 -0.060 0.141 0.475 44 A N 0.957 123.745 122.820 -0.052 0.000 1.873 44 A HA -0.366 3.921 4.320 -0.055 0.000 0.219 44 A C 1.224 178.792 177.584 -0.027 0.000 1.269 44 A CA 3.209 55.218 52.037 -0.047 0.000 0.671 44 A CB -0.811 18.160 19.000 -0.049 0.000 0.842 44 A HN -0.133 7.764 8.150 -0.062 0.215 0.460 45 R N -0.484 120.004 120.500 -0.020 0.000 2.208 45 R HA -0.325 4.010 4.340 -0.009 0.000 0.262 45 R C 1.381 177.674 176.300 -0.012 0.000 1.166 45 R CA 1.615 57.708 56.100 -0.012 0.000 0.987 45 R CB 0.065 30.359 30.300 -0.011 0.000 0.887 45 R HN 0.268 8.524 8.270 -0.022 0.000 0.459 46 R N 0.000 120.491 120.500 -0.015 0.000 2.786 46 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 46 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 46 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 46 R HN 0.000 8.117 8.270 -0.019 0.141 0.535