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 2zjs_1_E DATA FIRST_RESID 12 DATA SEQUENCE ARAELARVTW PTREQVVEGT QAILLFTLAF MVILGLYDTV FRFLIG 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.588 177.584 0.006 0.000 1.274 12 A CA 0.000 52.039 52.037 0.004 0.000 0.836 12 A CB 0.000 19.002 19.000 0.003 0.000 0.831 13 R N -0.694 119.810 120.500 0.007 0.000 2.635 13 R HA 0.635 4.975 4.340 -0.001 0.000 0.393 13 R C -0.049 176.257 176.300 0.010 0.000 1.070 13 R CA 0.388 56.493 56.100 0.009 0.000 1.118 13 R CB 0.548 30.852 30.300 0.008 0.000 1.341 13 R HN 1.387 nan 8.270 nan 0.000 0.628 14 A N 0.984 123.810 122.820 0.010 0.000 2.320 14 A HA 0.541 4.860 4.320 -0.001 0.000 0.334 14 A C -0.669 176.925 177.584 0.017 0.000 1.147 14 A CA -0.709 51.335 52.037 0.012 0.000 0.820 14 A CB 0.908 19.913 19.000 0.008 0.000 1.218 14 A HN 0.435 nan 8.150 nan 0.000 0.482 15 E N 0.626 120.839 120.200 0.020 0.000 2.197 15 E HA 0.413 4.763 4.350 -0.001 0.000 0.281 15 E C -1.039 175.576 176.600 0.026 0.000 0.995 15 E CA -0.183 56.235 56.400 0.031 0.000 0.808 15 E CB 1.505 31.229 29.700 0.039 0.000 1.093 15 E HN 0.501 nan 8.360 nan 0.000 0.394 16 L N 3.162 124.401 121.223 0.027 0.000 2.956 16 L HA 0.243 4.583 4.340 -0.001 0.000 0.232 16 L C 1.276 178.159 176.870 0.021 0.000 1.291 16 L CA -0.149 54.696 54.840 0.008 0.000 1.122 16 L CB 0.161 42.212 42.059 -0.014 0.000 1.461 16 L HN 0.729 nan 8.230 nan 0.000 0.470 17 A N 0.476 123.334 122.820 0.063 0.000 1.948 17 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 17 A C 1.668 179.309 177.584 0.095 0.000 1.177 17 A CA 0.952 53.072 52.037 0.138 0.000 0.636 17 A CB -0.294 18.788 19.000 0.136 0.000 0.815 17 A HN 0.573 nan 8.150 nan 0.000 0.449 18 R N 0.136 120.645 120.500 0.015 0.000 2.606 18 R HA 0.320 4.660 4.340 -0.001 0.000 0.276 18 R C -1.530 174.667 176.300 -0.171 0.000 1.416 18 R CA 0.178 56.250 56.100 -0.048 0.000 1.064 18 R CB -0.362 29.920 30.300 -0.029 0.000 1.117 18 R HN 0.133 nan 8.270 nan 0.000 0.543 19 V N 3.212 122.903 119.914 -0.372 0.000 2.808 19 V HA 0.192 4.311 4.120 -0.001 0.000 0.308 19 V C -0.330 175.191 176.094 -0.955 0.000 1.099 19 V CA -0.887 61.041 62.300 -0.620 0.000 0.920 19 V CB 2.678 34.040 31.823 -0.767 0.000 1.014 19 V HN 0.681 nan 8.190 nan 0.000 0.425 20 T N 4.069 118.253 114.554 -0.615 0.000 2.902 20 T HA 0.108 4.458 4.350 -0.001 0.000 0.301 20 T C -0.515 173.813 174.700 -0.621 0.000 1.012 20 T CA 0.383 62.190 62.100 -0.489 0.000 1.151 20 T CB -0.003 68.730 68.868 -0.226 0.000 0.946 20 T HN 0.614 nan 8.240 nan 0.000 0.542 21 W N 3.957 125.254 121.300 -0.004 0.000 2.243 21 W HA 0.385 5.045 4.660 -0.000 0.000 0.331 21 W C -2.119 174.398 176.519 -0.004 0.000 0.895 21 W CA -2.558 54.784 57.345 -0.005 0.000 1.580 21 W CB -0.192 29.266 29.460 -0.005 0.000 1.568 21 W HN 0.553 nan 8.180 nan 0.000 0.372 22 P HA -0.139 nan 4.420 nan 0.000 0.224 22 P C 0.629 177.976 177.300 0.077 0.000 1.142 22 P CA 1.458 64.594 63.100 0.060 0.000 0.778 22 P CB 0.080 31.796 31.700 0.027 0.000 0.764 23 T N -4.029 110.592 114.554 0.112 0.000 2.791 23 T HA 0.508 4.857 4.350 -0.001 0.000 0.288 23 T C 0.583 175.349 174.700 0.109 0.000 0.999 23 T CA -0.795 61.358 62.100 0.088 0.000 0.952 23 T CB 2.422 71.331 68.868 0.068 0.000 0.938 23 T HN -0.264 nan 8.240 nan 0.000 0.444 24 R N 1.689 122.238 120.500 0.081 0.000 2.123 24 R HA 0.272 4.611 4.340 -0.001 0.000 0.209 24 R C 1.232 177.545 176.300 0.023 0.000 1.078 24 R CA 0.816 56.955 56.100 0.064 0.000 1.028 24 R CB 0.382 30.722 30.300 0.067 0.000 0.939 24 R HN 0.789 nan 8.270 nan 0.000 0.463 25 E N -0.746 119.467 120.200 0.022 0.000 3.029 25 E HA 0.036 4.386 4.350 -0.001 0.000 0.196 25 E C 0.071 176.679 176.600 0.013 0.000 0.973 25 E CA -0.077 56.328 56.400 0.009 0.000 1.242 25 E CB 1.047 30.749 29.700 0.004 0.000 1.056 25 E HN 0.224 nan 8.360 nan 0.000 0.469 26 Q N 0.723 120.536 119.800 0.021 0.000 2.389 26 Q HA -0.022 4.318 4.340 -0.001 0.000 0.204 26 Q C 1.773 177.784 176.000 0.018 0.000 0.944 26 Q CA 0.456 56.271 55.803 0.021 0.000 0.908 26 Q CB 0.425 29.179 28.738 0.026 0.000 1.002 26 Q HN 0.140 nan 8.270 nan 0.000 0.493 27 V N 0.373 120.297 119.914 0.016 0.000 2.277 27 V HA -0.346 3.774 4.120 -0.001 0.000 0.253 27 V C 2.314 178.409 176.094 0.003 0.000 1.067 27 V CA 1.927 64.231 62.300 0.007 0.000 1.047 27 V CB -0.781 31.038 31.823 -0.007 0.000 0.649 27 V HN 0.258 nan 8.190 nan 0.000 0.447 28 V N -0.527 119.389 119.914 0.002 0.000 2.332 28 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 28 V C 2.373 178.472 176.094 0.008 0.000 1.055 28 V CA 2.315 64.616 62.300 0.002 0.000 1.038 28 V CB -0.655 31.169 31.823 0.002 0.000 0.651 28 V HN 0.609 nan 8.190 nan 0.000 0.450 29 E N -0.100 120.106 120.200 0.011 0.000 2.216 29 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 29 E C 2.292 178.902 176.600 0.016 0.000 0.988 29 E CA 0.764 57.173 56.400 0.015 0.000 0.834 29 E CB -0.264 29.446 29.700 0.016 0.000 0.772 29 E HN 0.657 nan 8.360 nan 0.000 0.479 30 G N 0.741 109.548 108.800 0.012 0.000 2.453 30 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.215 30 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.215 30 G C 1.617 176.521 174.900 0.008 0.000 1.201 30 G CA 1.367 46.472 45.100 0.009 0.000 0.784 30 G HN 0.200 nan 8.290 nan 0.000 0.545 31 T N 0.705 115.263 114.554 0.007 0.000 2.803 31 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 31 T C 2.386 177.097 174.700 0.019 0.000 1.052 31 T CA 1.636 63.740 62.100 0.008 0.000 1.136 31 T CB -0.196 68.673 68.868 0.003 0.000 0.864 31 T HN 0.364 nan 8.240 nan 0.000 0.467 32 Q N 0.125 119.938 119.800 0.021 0.000 2.167 32 Q HA 0.076 4.416 4.340 -0.001 0.000 0.202 32 Q C 2.656 178.683 176.000 0.044 0.000 0.970 32 Q CA 1.145 56.965 55.803 0.029 0.000 0.855 32 Q CB -0.216 28.537 28.738 0.024 0.000 0.911 32 Q HN 0.593 nan 8.270 nan 0.000 0.438 33 A N 0.821 123.667 122.820 0.044 0.000 1.872 33 A HA -0.148 4.172 4.320 -0.001 0.000 0.214 33 A C 1.916 179.555 177.584 0.092 0.000 1.187 33 A CA 0.968 53.044 52.037 0.065 0.000 0.614 33 A CB -0.395 18.631 19.000 0.044 0.000 0.826 33 A HN 0.241 nan 8.150 nan 0.000 0.442 34 I N 0.127 120.729 120.570 0.053 0.000 2.142 34 I HA -0.225 3.944 4.170 -0.001 0.000 0.240 34 I C 2.471 178.655 176.117 0.112 0.000 1.078 34 I CA 1.256 62.589 61.300 0.054 0.000 1.343 34 I CB -1.654 36.349 38.000 0.004 0.000 1.046 34 I HN 0.255 nan 8.210 nan 0.000 0.405 35 L N -0.091 121.179 121.223 0.078 0.000 2.187 35 L HA -0.219 4.121 4.340 -0.001 0.000 0.213 35 L C 2.601 179.528 176.870 0.096 0.000 1.100 35 L CA 0.771 55.657 54.840 0.076 0.000 0.765 35 L CB -0.408 41.678 42.059 0.046 0.000 0.904 35 L HN 0.229 nan 8.230 nan 0.000 0.437 36 L N -0.937 120.352 121.223 0.111 0.000 2.023 36 L HA -0.202 4.138 4.340 -0.001 0.000 0.205 36 L C 2.315 179.280 176.870 0.159 0.000 1.073 36 L CA 1.565 56.471 54.840 0.110 0.000 0.745 36 L CB -0.550 41.569 42.059 0.100 0.000 0.900 36 L HN 0.056 nan 8.230 nan 0.000 0.435 37 F N 0.184 120.175 119.950 0.070 0.000 2.043 37 F HA -0.385 4.142 4.527 -0.001 0.000 0.297 37 F C 2.648 178.548 175.800 0.166 0.000 1.118 37 F CA 2.848 60.922 58.000 0.124 0.000 1.202 37 F CB -0.718 38.330 39.000 0.080 0.000 0.965 37 F HN 0.368 nan 8.300 nan 0.000 0.482 38 T N -0.719 114.039 114.554 0.340 0.000 2.643 38 T HA -0.246 4.104 4.350 -0.001 0.000 0.264 38 T C 2.078 176.851 174.700 0.121 0.000 1.045 38 T CA 1.876 64.102 62.100 0.209 0.000 1.155 38 T CB -1.220 67.736 68.868 0.147 0.000 0.863 38 T HN 0.387 nan 8.240 nan 0.000 0.420 39 L N 1.294 122.570 121.223 0.088 0.000 2.187 39 L HA -0.017 4.322 4.340 -0.001 0.000 0.213 39 L C 3.276 180.155 176.870 0.014 0.000 1.100 39 L CA 0.961 55.828 54.840 0.045 0.000 0.765 39 L CB -0.967 41.113 42.059 0.035 0.000 0.904 39 L HN 0.442 nan 8.230 nan 0.000 0.437 40 A N 0.552 123.373 122.820 0.003 0.000 1.824 40 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 40 A C 2.020 179.529 177.584 -0.124 0.000 1.209 40 A CA 1.547 53.534 52.037 -0.083 0.000 0.614 40 A CB -1.119 17.797 19.000 -0.140 0.000 0.852 40 A HN 0.228 nan 8.150 nan 0.000 0.447 41 F N -0.386 119.420 119.950 -0.241 0.000 2.111 41 F HA -0.326 4.201 4.527 -0.000 0.000 0.300 41 F C 2.601 178.287 175.800 -0.190 0.000 1.088 41 F CA 2.366 60.218 58.000 -0.246 0.000 1.243 41 F CB -0.403 38.441 39.000 -0.260 0.000 0.996 41 F HN 0.338 nan 8.300 nan 0.000 0.483 42 M N -0.183 119.460 119.600 0.070 0.000 2.088 42 M HA -0.265 4.215 4.480 -0.001 0.000 0.256 42 M C 1.922 178.204 176.300 -0.030 0.000 1.071 42 M CA 2.113 57.424 55.300 0.018 0.000 1.097 42 M CB -0.411 32.205 32.600 0.026 0.000 1.315 42 M HN 0.005 nan 8.290 nan 0.000 0.406 43 V N 0.642 120.528 119.914 -0.045 0.000 2.591 43 V HA -0.217 3.903 4.120 -0.001 0.000 0.249 43 V C 2.449 178.487 176.094 -0.094 0.000 1.053 43 V CA 1.055 63.324 62.300 -0.053 0.000 1.068 43 V CB -0.770 31.028 31.823 -0.042 0.000 0.689 43 V HN 0.497 nan 8.190 nan 0.000 0.462 44 I N 0.234 120.697 120.570 -0.178 0.000 2.127 44 I HA -0.237 3.932 4.170 -0.001 0.000 0.241 44 I C 2.316 178.137 176.117 -0.493 0.000 1.075 44 I CA 2.040 63.163 61.300 -0.294 0.000 1.334 44 I CB -0.983 36.744 38.000 -0.454 0.000 1.040 44 I HN 0.288 nan 8.210 nan 0.000 0.405 45 L N 0.227 121.161 121.223 -0.483 0.000 2.313 45 L HA 0.015 4.355 4.340 -0.001 0.000 0.214 45 L C 2.625 179.424 176.870 -0.119 0.000 1.119 45 L CA 0.821 55.364 54.840 -0.495 0.000 0.809 45 L CB -0.922 40.989 42.059 -0.247 0.000 0.933 45 L HN 0.261 nan 8.230 nan 0.000 0.449 46 G N 0.573 109.338 108.800 -0.058 0.000 2.402 46 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 46 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 46 G C 1.605 176.554 174.900 0.082 0.000 1.162 46 G CA 0.436 45.547 45.100 0.019 0.000 0.777 46 G HN 0.227 nan 8.290 nan 0.000 0.539 47 L N -0.857 120.425 121.223 0.099 0.000 2.156 47 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 47 L C 2.507 179.563 176.870 0.310 0.000 1.095 47 L CA 0.324 55.263 54.840 0.165 0.000 0.770 47 L CB -0.455 41.683 42.059 0.132 0.000 0.914 47 L HN 0.087 nan 8.230 nan 0.000 0.439 48 Y N 0.873 121.250 120.300 0.128 0.000 2.348 48 Y HA -0.315 4.235 4.550 -0.000 0.000 0.285 48 Y C 2.364 178.431 175.900 0.278 0.000 1.173 48 Y CA 0.819 59.052 58.100 0.221 0.000 1.263 48 Y CB -0.749 37.799 38.460 0.147 0.000 0.974 48 Y HN 0.334 nan 8.280 nan 0.000 0.547 49 D N -1.459 119.133 120.400 0.320 0.000 2.110 49 D HA -0.095 4.545 4.640 -0.001 0.000 0.202 49 D C 2.010 178.464 176.300 0.256 0.000 0.975 49 D CA 1.820 55.956 54.000 0.227 0.000 0.839 49 D CB -0.313 40.568 40.800 0.135 0.000 0.996 49 D HN 0.256 nan 8.370 nan 0.000 0.464 50 T N 1.042 115.727 114.554 0.218 0.000 2.867 50 T HA -0.050 4.300 4.350 -0.001 0.000 0.268 50 T C 2.211 177.089 174.700 0.296 0.000 1.057 50 T CA 0.340 62.561 62.100 0.202 0.000 1.136 50 T CB -0.094 68.846 68.868 0.121 0.000 0.874 50 T HN -0.053 nan 8.240 nan 0.000 0.466 51 V N 0.574 120.676 119.914 0.313 0.000 2.720 51 V HA -0.072 4.048 4.120 -0.001 0.000 0.256 51 V C 1.712 177.906 176.094 0.167 0.000 1.082 51 V CA 1.406 63.922 62.300 0.360 0.000 1.101 51 V CB -0.729 31.220 31.823 0.209 0.000 0.693 51 V HN 0.449 nan 8.190 nan 0.000 0.479 52 F N -0.792 119.228 119.950 0.117 0.000 2.776 52 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 52 F C 2.256 178.070 175.800 0.023 0.000 1.116 52 F CA 0.163 58.173 58.000 0.018 0.000 1.375 52 F CB 0.009 39.014 39.000 0.009 0.000 1.109 52 F HN -0.033 nan 8.300 nan 0.000 0.585 53 R N 0.148 120.792 120.500 0.241 0.000 2.066 53 R HA -0.047 4.293 4.340 -0.001 0.000 0.224 53 R C 2.088 178.480 176.300 0.153 0.000 1.122 53 R CA 1.149 57.354 56.100 0.175 0.000 0.974 53 R CB -1.477 28.925 30.300 0.171 0.000 0.871 53 R HN 0.458 nan 8.270 nan 0.000 0.435 54 F N -0.437 119.519 119.950 0.010 0.000 2.748 54 F HA 0.156 4.683 4.527 -0.001 0.000 0.299 54 F C 1.434 177.211 175.800 -0.038 0.000 1.154 54 F CA 0.447 58.439 58.000 -0.014 0.000 1.446 54 F CB -0.199 38.789 39.000 -0.020 0.000 1.112 54 F HN -0.140 nan 8.300 nan 0.000 0.584 55 L N 0.296 121.177 121.223 -0.571 0.000 2.509 55 L HA 0.121 4.460 4.340 -0.001 0.000 0.222 55 L C 1.946 178.673 176.870 -0.237 0.000 1.123 55 L CA 0.212 54.715 54.840 -0.561 0.000 0.856 55 L CB -0.141 41.554 42.059 -0.607 0.000 0.985 55 L HN 0.252 nan 8.230 nan 0.000 0.456 56 I N -0.812 119.694 120.570 -0.107 0.000 2.500 56 I HA 0.026 4.196 4.170 -0.001 0.000 0.252 56 I C 1.164 177.257 176.117 -0.040 0.000 1.142 56 I CA 0.663 61.941 61.300 -0.037 0.000 1.451 56 I CB -0.212 37.797 38.000 0.016 0.000 1.093 56 I HN 0.243 nan 8.210 nan 0.000 0.430 57 G N 0.000 108.774 108.800 -0.043 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 57 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925