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_A 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 -0.048 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 -0.048 0.000 1.023 1 H CB 0.000 29.742 29.762 -0.032 0.000 1.292 2 M N -0.643 118.917 119.600 -0.067 0.000 2.724 2 M HA 0.275 4.719 4.480 -0.061 0.000 0.231 2 M C 0.444 176.610 176.300 -0.223 0.000 1.568 2 M CA 1.244 56.469 55.300 -0.124 0.000 1.153 2 M CB 1.843 34.350 32.600 -0.155 0.000 1.345 2 M HN 0.334 8.546 8.290 -0.129 0.000 0.555 3 G N -0.013 108.557 108.800 -0.383 0.000 2.733 3 G HA2 -0.249 3.520 3.960 -0.318 0.000 0.686 3 G HA3 -0.249 3.593 3.960 -0.196 0.000 0.686 3 G C -1.664 172.863 174.900 -0.621 0.000 1.373 3 G CA -0.357 44.512 45.100 -0.386 0.000 0.838 3 G HN 0.302 8.351 8.290 -0.401 0.000 0.588 4 H N -0.424 118.644 119.070 -0.003 0.000 3.233 4 H HA 0.094 4.649 4.556 -0.002 0.000 0.263 4 H C -0.368 174.959 175.328 -0.002 0.000 1.168 4 H CA -0.412 55.634 56.048 -0.003 0.000 1.159 4 H CB 0.961 30.720 29.762 -0.006 0.000 1.593 4 H HN 0.014 8.261 8.280 -0.054 0.000 0.580 5 I N 1.288 121.901 120.570 0.072 0.000 2.607 5 I HA 0.162 4.364 4.170 0.053 0.000 0.305 5 I C -0.345 175.782 176.117 0.018 0.000 0.995 5 I CA -0.562 60.765 61.300 0.045 0.000 1.148 5 I CB 1.069 39.093 38.000 0.039 0.000 1.323 5 I HN -0.572 7.659 8.210 0.034 0.000 0.461 6 Q N 2.047 121.857 119.800 0.016 0.000 2.409 6 Q HA 0.158 4.499 4.340 0.001 0.000 0.345 6 Q C -1.417 174.587 176.000 0.007 0.000 0.847 6 Q CA 0.264 56.071 55.803 0.007 0.000 1.092 6 Q CB 0.989 29.732 28.738 0.009 0.000 1.377 6 Q HN 0.159 8.442 8.270 0.021 0.000 0.399 7 I N 2.004 122.578 120.570 0.006 0.000 2.542 7 I HA 0.262 4.435 4.170 0.006 0.000 0.278 7 I C -2.334 173.784 176.117 0.002 0.000 1.069 7 I CA -2.291 59.013 61.300 0.006 0.000 1.100 7 I CB 1.624 39.629 38.000 0.009 0.000 1.204 7 I HN -0.039 8.175 8.210 0.007 0.000 0.470 8 P HA 0.333 4.747 4.420 -0.010 0.000 0.275 8 P C -1.966 175.332 177.300 -0.004 0.000 1.276 8 P CA -1.525 61.570 63.100 -0.008 0.000 0.782 8 P CB -0.457 31.235 31.700 -0.013 0.000 0.851 9 P HA 0.047 4.469 4.420 0.004 0.000 0.278 9 P C 0.417 177.716 177.300 -0.002 0.000 1.238 9 P CA -0.188 62.912 63.100 -0.000 0.000 0.794 9 P CB 0.554 32.254 31.700 -0.001 0.000 0.955 10 G N 2.395 111.199 108.800 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 0.599 175.505 174.900 0.010 0.000 0.989 10 G CA 0.922 46.028 45.100 0.011 0.000 0.692 10 G HN 0.174 8.470 8.290 0.009 0.000 0.526 11 L N -0.694 120.531 121.223 0.005 0.000 2.168 11 L HA 0.029 4.361 4.340 -0.013 0.000 0.203 11 L C 0.803 177.687 176.870 0.023 0.000 1.078 11 L CA 2.213 57.053 54.840 -0.000 0.000 0.780 11 L CB -0.359 41.693 42.059 -0.010 0.000 0.939 11 L HN -0.712 7.444 8.230 0.004 0.077 0.451 12 T N 2.206 116.776 114.554 0.027 0.000 2.545 12 T HA -0.421 3.953 4.350 0.040 0.000 0.261 12 T C 1.436 176.170 174.700 0.056 0.000 1.097 12 T CA 4.342 66.465 62.100 0.039 0.000 1.189 12 T CB -1.175 67.712 68.868 0.031 0.000 0.863 12 T HN -0.009 8.243 8.240 0.020 0.000 0.405 13 E N 0.857 121.089 120.200 0.054 0.000 2.055 13 E HA -0.300 4.089 4.350 0.066 0.000 0.209 13 E C 2.168 178.829 176.600 0.101 0.000 1.036 13 E CA 3.382 59.823 56.400 0.069 0.000 0.849 13 E CB -0.583 29.153 29.700 0.059 0.000 0.767 13 E HN 0.177 8.563 8.360 0.043 0.000 0.461 14 L N -1.763 119.524 121.223 0.106 0.000 1.976 14 L HA -0.510 3.956 4.340 0.209 0.000 0.223 14 L C 2.220 179.208 176.870 0.197 0.000 1.081 14 L CA 3.016 57.957 54.840 0.168 0.000 0.784 14 L CB -0.150 41.982 42.059 0.122 0.000 0.896 14 L HN -0.683 7.595 8.230 0.080 0.000 0.438 15 L N -3.352 117.953 121.223 0.137 0.000 1.990 15 L HA -0.579 3.855 4.340 0.158 0.000 0.213 15 L C 2.189 179.175 176.870 0.193 0.000 1.072 15 L CA 2.892 57.824 54.840 0.154 0.000 0.755 15 L CB -0.701 41.414 42.059 0.095 0.000 0.889 15 L HN -0.297 7.989 8.230 0.093 0.000 0.432 16 Q N -1.604 118.276 119.800 0.134 0.000 2.012 16 Q HA -0.491 3.906 4.340 0.095 0.000 0.211 16 Q C 2.528 178.602 176.000 0.124 0.000 1.009 16 Q CA 3.396 59.265 55.803 0.110 0.000 0.866 16 Q CB -0.238 28.549 28.738 0.082 0.000 0.945 16 Q HN 0.513 8.739 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 -0.411 3.601 3.960 0.087 0.000 0.220 17 G HA3 -0.411 3.644 3.960 0.159 0.000 0.220 17 G C 0.491 175.456 174.900 0.109 0.000 1.156 17 G CA 2.530 47.705 45.100 0.125 0.000 0.766 17 G HN -0.121 8.254 8.290 0.141 0.000 0.583 18 Y N 3.035 123.310 120.300 -0.041 0.000 2.002 18 Y HA -0.389 4.069 4.550 -0.313 -0.096 0.268 18 Y C 1.998 177.852 175.900 -0.078 0.000 1.177 18 Y CA 2.822 60.853 58.100 -0.116 0.000 1.111 18 Y CB -0.520 37.953 38.460 0.021 0.000 0.952 18 Y HN -0.446 7.962 8.280 0.322 0.065 0.491 19 T N -0.481 114.110 114.554 0.061 0.000 2.737 19 T HA -0.414 3.873 4.350 -0.104 0.000 0.269 19 T C 2.290 176.940 174.700 -0.084 0.000 1.040 19 T CA 4.800 66.874 62.100 -0.043 0.000 1.142 19 T CB -0.483 68.399 68.868 0.023 0.000 0.861 19 T HN -0.480 7.875 8.240 0.192 0.000 0.456 20 V N -1.304 118.584 119.914 -0.043 0.000 2.809 20 V HA -0.374 3.720 4.120 -0.044 0.000 0.256 20 V C 1.226 177.268 176.094 -0.087 0.000 1.080 20 V CA 3.147 65.419 62.300 -0.046 0.000 1.102 20 V CB -0.323 31.499 31.823 -0.003 0.000 0.705 20 V HN -0.220 7.848 8.190 0.002 0.123 0.475 21 E N 0.237 120.353 120.200 -0.139 0.000 2.057 21 E HA -0.150 4.147 4.350 -0.087 0.000 0.191 21 E C 2.105 178.519 176.600 -0.311 0.000 0.959 21 E CA 2.218 58.524 56.400 -0.158 0.000 0.828 21 E CB -0.051 29.559 29.700 -0.150 0.000 0.800 21 E HN -0.118 7.984 8.360 -0.150 0.168 0.460 22 V N -0.651 118.942 119.914 -0.536 0.000 2.527 22 V HA -0.383 3.055 4.120 -1.137 0.000 0.255 22 V C 1.737 177.572 176.094 -0.431 0.000 1.081 22 V CA 3.027 64.879 62.300 -0.746 0.000 1.092 22 V CB -1.219 30.155 31.823 -0.749 0.000 0.673 22 V HN -0.168 7.696 8.190 -0.544 0.000 0.470 23 L N -2.956 118.097 121.223 -0.283 0.000 2.168 23 L HA -0.139 4.090 4.340 -0.186 0.000 0.203 23 L C 2.817 179.597 176.870 -0.150 0.000 1.078 23 L CA 2.774 57.503 54.840 -0.185 0.000 0.780 23 L CB -0.157 41.824 42.059 -0.130 0.000 0.939 23 L HN -0.654 7.377 8.230 -0.265 0.040 0.451 24 R N -1.833 118.586 120.500 -0.135 0.000 2.339 24 R HA -0.150 4.145 4.340 -0.074 0.000 0.199 24 R C 0.175 176.415 176.300 -0.099 0.000 1.018 24 R CA 1.975 58.020 56.100 -0.092 0.000 1.036 24 R CB 0.154 30.416 30.300 -0.064 0.000 0.899 24 R HN -0.643 7.467 8.270 -0.145 0.074 0.473 25 Q N -5.701 114.007 119.800 -0.153 0.000 1.906 25 Q HA 0.060 4.339 4.340 -0.100 0.000 0.199 25 Q C -1.683 174.188 176.000 -0.215 0.000 0.816 25 Q CA -0.984 54.732 55.803 -0.145 0.000 0.951 25 Q CB -0.409 28.264 28.738 -0.110 0.000 1.246 25 Q HN -0.560 7.489 8.270 -0.203 0.098 0.407 26 Q N 1.757 121.412 119.800 -0.241 0.000 2.524 26 Q HA -0.313 4.007 4.340 -0.324 -0.174 0.241 26 Q C -1.426 174.420 176.000 -0.257 0.000 1.234 26 Q CA 0.802 56.450 55.803 -0.260 0.000 0.852 26 Q CB -0.842 27.797 28.738 -0.165 0.000 0.965 26 Q HN -0.637 7.400 8.270 -0.214 0.104 0.331 27 P HA 0.145 4.459 4.420 -0.177 0.000 0.272 27 P C -1.774 175.429 177.300 -0.161 0.000 1.240 27 P CA -1.757 61.175 63.100 -0.280 0.000 0.791 27 P CB 0.389 31.799 31.700 -0.483 0.000 0.978 28 P HA -0.025 4.365 4.420 -0.050 0.000 0.234 28 P C -1.638 175.648 177.300 -0.023 0.000 1.167 28 P CA 0.785 63.862 63.100 -0.039 0.000 0.763 28 P CB 0.347 32.042 31.700 -0.009 0.000 0.835 29 D N -4.344 116.046 120.400 -0.017 0.000 2.787 29 D HA 0.047 4.689 4.640 0.004 0.000 0.215 29 D C -1.127 175.212 176.300 0.065 0.000 1.246 29 D CA -0.479 53.534 54.000 0.023 0.000 0.798 29 D CB 2.143 42.976 40.800 0.056 0.000 1.649 29 D HN -0.780 7.494 8.370 -0.037 0.073 0.507 30 L N 3.784 125.049 121.223 0.070 0.000 2.062 30 L HA -0.054 4.379 4.340 0.154 0.000 0.202 30 L C 0.951 177.988 176.870 0.278 0.000 1.079 30 L CA 3.385 58.323 54.840 0.162 0.000 0.755 30 L CB 0.439 42.564 42.059 0.109 0.000 0.913 30 L HN 0.278 8.535 8.230 0.046 0.000 0.445 31 V N -0.543 119.491 119.914 0.200 0.000 2.233 31 V HA -0.576 3.667 4.120 0.206 0.000 0.256 31 V C 1.890 178.103 176.094 0.199 0.000 1.069 31 V CA 4.712 67.125 62.300 0.188 0.000 1.054 31 V CB -0.743 31.153 31.823 0.122 0.000 0.664 31 V HN -0.125 8.155 8.190 0.149 0.000 0.453 32 D N -3.005 117.495 120.400 0.167 0.000 2.123 32 D HA -0.265 4.446 4.640 0.119 0.000 0.196 32 D C 1.963 178.376 176.300 0.188 0.000 0.992 32 D CA 3.081 57.171 54.000 0.149 0.000 0.833 32 D CB -0.516 40.357 40.800 0.121 0.000 0.954 32 D HN 0.104 8.560 8.370 0.144 0.000 0.455 33 F N 0.882 120.880 119.950 0.081 0.000 2.216 33 F HA -0.320 4.242 4.527 0.059 0.000 0.300 33 F C 0.875 176.777 175.800 0.170 0.000 1.085 33 F CA 2.936 60.978 58.000 0.070 0.000 1.326 33 F CB 0.005 38.992 39.000 -0.020 0.000 1.027 33 F HN -0.781 7.645 8.300 0.349 0.082 0.497 34 A N 0.355 123.363 122.820 0.313 0.000 1.930 34 A HA -0.200 4.382 4.320 0.437 0.000 0.217 34 A C 2.176 179.965 177.584 0.342 0.000 1.175 34 A CA 2.905 55.200 52.037 0.429 0.000 0.627 34 A CB -0.777 18.559 19.000 0.561 0.000 0.815 34 A HN 0.884 9.056 8.150 0.416 0.228 0.443 35 V N -1.131 118.913 119.914 0.217 0.000 2.379 35 V HA -0.544 3.696 4.120 0.198 0.000 0.245 35 V C 2.224 178.363 176.094 0.076 0.000 1.044 35 V CA 5.045 67.440 62.300 0.158 0.000 1.036 35 V CB 0.098 31.987 31.823 0.110 0.000 0.664 35 V HN -0.155 8.075 8.190 0.201 0.081 0.453 36 E N 0.050 120.254 120.200 0.006 0.000 2.028 36 E HA -0.353 3.982 4.350 -0.025 0.000 0.191 36 E C 2.231 178.749 176.600 -0.136 0.000 0.988 36 E CA 3.193 59.561 56.400 -0.054 0.000 0.799 36 E CB -0.304 29.365 29.700 -0.053 0.000 0.755 36 E HN -0.058 8.313 8.360 0.018 0.000 0.447 37 Y N 0.794 120.819 120.300 -0.458 0.000 2.128 37 Y HA -0.448 3.845 4.550 -0.429 0.000 0.284 37 Y C 1.649 177.336 175.900 -0.355 0.000 1.154 37 Y CA 3.753 61.518 58.100 -0.558 0.000 1.149 37 Y CB -0.077 37.748 38.460 -1.059 0.000 0.976 37 Y HN 0.035 8.093 8.280 -0.370 0.000 0.505 38 F N -3.238 116.590 119.950 -0.204 0.000 2.098 38 F HA -0.275 3.980 4.527 -0.453 0.000 0.294 38 F C 2.122 177.795 175.800 -0.212 0.000 1.107 38 F CA 3.068 60.915 58.000 -0.256 0.000 1.234 38 F CB -0.460 38.505 39.000 -0.057 0.000 1.002 38 F HN -0.402 7.843 8.300 -0.091 0.000 0.472 39 T N 0.662 115.258 114.554 0.069 0.000 2.721 39 T HA -0.472 3.889 4.350 0.018 0.000 0.268 39 T C 1.690 176.360 174.700 -0.049 0.000 1.038 39 T CA 4.669 66.773 62.100 0.007 0.000 1.145 39 T CB -0.164 68.709 68.868 0.007 0.000 0.858 39 T HN 0.091 8.289 8.240 0.116 0.112 0.459 40 R N -1.154 119.280 120.500 -0.110 0.000 2.093 40 R HA -0.149 4.142 4.340 -0.082 0.000 0.224 40 R C 2.460 178.668 176.300 -0.153 0.000 1.101 40 R CA 2.625 58.649 56.100 -0.126 0.000 0.979 40 R CB -0.017 30.191 30.300 -0.152 0.000 0.877 40 R HN -0.519 7.650 8.270 -0.142 0.016 0.441 41 L N 0.706 121.782 121.223 -0.244 0.000 2.137 41 L HA -0.350 3.852 4.340 -0.230 0.000 0.213 41 L C 2.194 179.008 176.870 -0.093 0.000 1.085 41 L CA 3.022 57.735 54.840 -0.210 0.000 0.760 41 L CB -0.417 41.504 42.059 -0.231 0.000 0.893 41 L HN -0.094 7.848 8.230 -0.335 0.088 0.434 42 R N -1.273 119.188 120.500 -0.064 0.000 2.127 42 R HA -0.318 4.003 4.340 -0.033 0.000 0.238 42 R C 1.534 177.810 176.300 -0.039 0.000 1.134 42 R CA 2.894 58.970 56.100 -0.040 0.000 0.975 42 R CB -0.017 30.264 30.300 -0.032 0.000 0.865 42 R HN -0.574 7.633 8.270 -0.066 0.023 0.447 43 E N -2.849 117.322 120.200 -0.047 0.000 2.476 43 E HA 0.145 4.477 4.350 -0.029 0.000 0.196 43 E C -0.048 176.528 176.600 -0.040 0.000 1.029 43 E CA -0.143 56.235 56.400 -0.037 0.000 0.896 43 E CB 0.254 29.933 29.700 -0.035 0.000 1.012 43 E HN -0.072 8.109 8.360 -0.060 0.143 0.475 44 A N 0.960 123.748 122.820 -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 3.210 55.218 52.037 -0.047 0.000 0.671 44 A CB -0.812 18.158 19.000 -0.049 0.000 0.842 44 A HN -0.117 7.780 8.150 -0.062 0.215 0.460 45 R N -0.472 120.015 120.500 -0.020 0.000 2.208 45 R HA -0.324 4.010 4.340 -0.009 0.000 0.262 45 R C 1.384 177.677 176.300 -0.012 0.000 1.166 45 R CA 1.614 57.707 56.100 -0.012 0.000 0.987 45 R CB 0.064 30.357 30.300 -0.011 0.000 0.887 45 R HN 0.268 8.525 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 -0.016 0.000 0.687 46 R HN 0.000 8.119 8.270 -0.019 0.140 0.535