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 2hba_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GMGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 4.066 124.484 120.400 0.030 0.000 2.276 2 K HA 0.710 5.037 4.320 0.012 0.000 0.285 2 K C -1.070 175.549 176.600 0.032 0.000 1.062 2 K CA -0.492 55.813 56.287 0.030 0.000 0.918 2 K CB 0.683 33.202 32.500 0.031 0.000 1.055 2 K HN 0.668 nan 8.250 nan 0.000 0.477 3 V N 2.290 122.208 119.914 0.006 0.000 2.914 3 V HA 0.621 4.748 4.120 0.012 0.000 0.314 3 V C -0.675 175.396 176.094 -0.039 0.000 1.084 3 V CA -1.111 61.171 62.300 -0.031 0.000 0.963 3 V CB 1.710 33.438 31.823 -0.158 0.000 1.025 3 V HN 0.810 nan 8.190 nan 0.000 0.432 4 I N 2.950 123.485 120.570 -0.057 0.000 2.406 4 I HA 0.579 4.756 4.170 0.012 0.000 0.290 4 I C -0.980 175.097 176.117 -0.067 0.000 0.999 4 I CA -0.751 60.551 61.300 0.004 0.000 1.124 4 I CB 1.219 39.236 38.000 0.028 0.000 1.289 4 I HN 0.695 nan 8.210 nan 0.000 0.441 5 F N 6.835 126.808 119.950 0.039 0.000 2.456 5 F HA 0.210 4.742 4.527 0.009 0.000 0.358 5 F C 0.967 176.787 175.800 0.032 0.000 1.095 5 F CA -0.065 57.960 58.000 0.041 0.000 1.216 5 F CB 0.888 39.914 39.000 0.043 0.000 1.125 5 F HN 0.417 nan 8.300 nan 0.000 0.549 6 L N 2.364 123.679 121.223 0.153 0.000 2.554 6 L HA 0.190 4.537 4.340 0.012 0.000 0.225 6 L C 0.285 177.224 176.870 0.116 0.000 1.104 6 L CA 0.396 55.296 54.840 0.099 0.000 0.866 6 L CB -0.268 41.816 42.059 0.042 0.000 1.047 6 L HN 0.405 nan 8.230 nan 0.000 0.468 7 K N -0.100 120.407 120.400 0.177 0.000 2.512 7 K HA 0.349 4.676 4.320 0.012 0.000 0.263 7 K C -1.444 175.252 176.600 0.161 0.000 0.966 7 K CA -0.781 55.592 56.287 0.143 0.000 0.851 7 K CB 2.063 34.639 32.500 0.127 0.000 1.395 7 K HN -0.286 nan 8.250 nan 0.000 0.440 8 D N 1.415 121.868 120.400 0.089 0.000 2.350 8 D HA 0.333 4.980 4.640 0.012 0.000 0.249 8 D C -0.323 176.019 176.300 0.069 0.000 1.119 8 D CA -0.078 53.948 54.000 0.044 0.000 0.886 8 D CB 0.987 41.799 40.800 0.020 0.000 1.195 8 D HN 0.188 nan 8.370 nan 0.000 0.437 9 V N 0.085 120.027 119.914 0.047 0.000 2.711 9 V HA 0.289 4.416 4.120 0.012 0.000 0.304 9 V C -0.006 176.108 176.094 0.033 0.000 1.097 9 V CA -1.325 61.029 62.300 0.089 0.000 0.906 9 V CB 1.780 33.728 31.823 0.208 0.000 1.015 9 V HN 0.358 nan 8.190 nan 0.000 0.427 10 K N 2.785 123.204 120.400 0.033 0.000 2.472 10 K HA 0.377 4.704 4.320 0.012 0.000 0.280 10 K C 1.285 177.881 176.600 -0.006 0.000 1.028 10 K CA 1.315 57.605 56.287 0.004 0.000 1.045 10 K CB 0.144 32.649 32.500 0.009 0.000 0.902 10 K HN 1.766 nan 8.250 nan 0.000 0.478 11 G N 3.761 112.543 108.800 -0.030 0.000 2.168 11 G HA2 -0.301 3.667 3.960 0.012 0.000 0.263 11 G HA3 -0.301 3.667 3.960 0.012 0.000 0.263 11 G C 0.405 175.287 174.900 -0.029 0.000 0.977 11 G CA 0.923 46.001 45.100 -0.037 0.000 0.659 11 G HN 0.669 nan 8.290 nan 0.000 0.533 12 M N -1.490 118.091 119.600 -0.032 0.000 2.902 12 M HA 0.517 5.004 4.480 0.012 0.000 0.225 12 M C 1.182 177.284 176.300 -0.331 0.000 1.711 12 M CA 1.333 56.653 55.300 0.034 0.000 1.213 12 M CB 1.040 33.788 32.600 0.246 0.000 1.265 12 M HN 0.744 nan 8.290 nan 0.000 0.577 13 G N 0.252 108.687 108.800 -0.608 0.000 2.506 13 G HA2 0.547 4.515 3.960 0.012 0.000 0.292 13 G HA3 0.547 4.515 3.960 0.012 0.000 0.292 13 G C -1.987 172.559 174.900 -0.590 0.000 1.425 13 G CA -0.821 43.578 45.100 -1.169 0.000 0.788 13 G HN 0.033 nan 8.290 nan 0.000 0.490 14 K N 0.189 120.329 120.400 -0.433 0.000 2.385 14 K HA 0.434 4.761 4.320 0.012 0.000 0.248 14 K C -0.324 176.268 176.600 -0.013 0.000 0.955 14 K CA -0.923 55.278 56.287 -0.143 0.000 0.816 14 K CB 2.712 35.160 32.500 -0.087 0.000 1.250 14 K HN 0.382 nan 8.250 nan 0.000 0.434 15 K N 0.547 120.981 120.400 0.056 0.000 2.504 15 K HA -0.106 4.222 4.320 0.012 0.000 0.278 15 K C 0.857 177.513 176.600 0.093 0.000 1.025 15 K CA 1.639 57.989 56.287 0.105 0.000 1.093 15 K CB 0.057 32.598 32.500 0.069 0.000 0.873 15 K HN 0.905 nan 8.250 nan 0.000 0.483 16 G N 2.581 111.457 108.800 0.126 0.000 2.225 16 G HA2 -0.279 3.688 3.960 0.012 0.000 0.254 16 G HA3 -0.279 3.688 3.960 0.012 0.000 0.254 16 G C -0.085 174.882 174.900 0.111 0.000 0.988 16 G CA -0.006 45.151 45.100 0.096 0.000 0.625 16 G HN 0.653 nan 8.290 nan 0.000 0.527 17 E N 0.006 120.291 120.200 0.141 0.000 2.383 17 E HA 0.518 4.875 4.350 0.012 0.000 0.264 17 E C 0.125 176.873 176.600 0.247 0.000 1.050 17 E CA 0.051 56.535 56.400 0.141 0.000 0.896 17 E CB 0.967 30.694 29.700 0.046 0.000 0.982 17 E HN 0.398 nan 8.360 nan 0.000 0.424 18 I N 2.669 123.344 120.570 0.175 0.000 2.418 18 I HA 0.294 4.472 4.170 0.012 0.000 0.287 18 I C -0.323 175.889 176.117 0.159 0.000 1.008 18 I CA -0.518 60.878 61.300 0.160 0.000 1.104 18 I CB 1.293 39.347 38.000 0.091 0.000 1.264 18 I HN 0.240 nan 8.210 nan 0.000 0.438 19 K N 4.465 124.978 120.400 0.188 0.000 2.426 19 K HA 0.444 4.771 4.320 0.012 0.000 0.251 19 K C -1.135 175.529 176.600 0.106 0.000 0.941 19 K CA -0.986 55.401 56.287 0.166 0.000 0.808 19 K CB 2.248 34.908 32.500 0.266 0.000 1.265 19 K HN 0.401 nan 8.250 nan 0.000 0.432 20 N N 1.336 120.087 118.700 0.084 0.000 2.408 20 N HA 0.214 4.961 4.740 0.012 0.000 0.257 20 N C -0.719 174.835 175.510 0.073 0.000 1.064 20 N CA -0.434 52.651 53.050 0.060 0.000 0.952 20 N CB 1.066 39.583 38.487 0.050 0.000 1.093 20 N HN 0.324 nan 8.380 nan 0.000 0.490 21 V N -0.387 119.554 119.914 0.045 0.000 3.074 21 V HA 0.913 5.040 4.120 0.012 0.000 0.314 21 V C 0.111 176.238 176.094 0.055 0.000 1.117 21 V CA -1.420 60.928 62.300 0.079 0.000 1.014 21 V CB 1.370 33.186 31.823 -0.011 0.000 1.057 21 V HN 0.590 nan 8.190 nan 0.000 0.438 22 A N 1.122 124.027 122.820 0.141 0.000 2.483 22 A HA 0.341 4.668 4.320 0.012 0.000 0.238 22 A C 0.792 178.394 177.584 0.030 0.000 1.070 22 A CA 0.331 52.424 52.037 0.094 0.000 0.770 22 A CB -0.194 18.883 19.000 0.128 0.000 1.008 22 A HN 0.996 nan 8.150 nan 0.000 0.497 23 D N 2.214 122.617 120.400 0.005 0.000 2.144 23 D HA -0.070 4.577 4.640 0.012 0.000 0.200 23 D C 2.094 178.368 176.300 -0.042 0.000 0.978 23 D CA 1.907 55.886 54.000 -0.035 0.000 0.833 23 D CB -0.422 40.375 40.800 -0.004 0.000 0.961 23 D HN 0.687 nan 8.370 nan 0.000 0.470 24 G N -0.074 108.733 108.800 0.013 0.000 2.418 24 G HA2 -0.315 3.653 3.960 0.012 0.000 0.217 24 G HA3 -0.315 3.653 3.960 0.012 0.000 0.217 24 G C 1.573 176.514 174.900 0.068 0.000 1.158 24 G CA 0.643 45.762 45.100 0.031 0.000 0.771 24 G HN 0.252 nan 8.290 nan 0.000 0.545 25 Y N 2.346 122.610 120.300 -0.059 0.000 2.128 25 Y HA -0.045 4.510 4.550 0.009 0.000 0.284 25 Y C 2.780 178.607 175.900 -0.121 0.000 1.154 25 Y CA 1.078 59.149 58.100 -0.047 0.000 1.149 25 Y CB -0.867 37.565 38.460 -0.046 0.000 0.976 25 Y HN 0.256 nan 8.280 nan 0.000 0.505 26 A N 0.770 123.335 122.820 -0.425 0.000 1.845 26 A HA -0.209 4.118 4.320 0.012 0.000 0.215 26 A C 2.223 179.216 177.584 -0.984 0.000 1.195 26 A CA 1.885 53.371 52.037 -0.919 0.000 0.616 26 A CB -0.868 17.566 19.000 -0.944 0.000 0.832 26 A HN 0.571 nan 8.150 nan 0.000 0.443 27 N N 0.255 118.653 118.700 -0.504 0.000 2.171 27 N HA -0.078 4.670 4.740 0.012 0.000 0.184 27 N C 0.882 176.359 175.510 -0.055 0.000 1.021 27 N CA 1.249 54.188 53.050 -0.185 0.000 0.854 27 N CB -0.361 38.118 38.487 -0.013 0.000 0.994 27 N HN 0.471 nan 8.380 nan 0.000 0.426 28 N N -0.829 117.859 118.700 -0.020 0.000 2.280 28 N HA 0.051 4.798 4.740 0.012 0.000 0.192 28 N C 0.643 176.234 175.510 0.135 0.000 1.109 28 N CA 0.088 53.175 53.050 0.061 0.000 0.855 28 N CB 0.493 39.028 38.487 0.079 0.000 0.974 28 N HN 0.193 nan 8.380 nan 0.000 0.482 29 F N 0.116 120.050 119.950 -0.027 0.000 2.102 29 F HA 0.310 4.843 4.527 0.009 0.000 0.254 29 F C 1.710 177.497 175.800 -0.021 0.000 0.975 29 F CA -0.108 57.907 58.000 0.025 0.000 1.176 29 F CB -0.221 38.861 39.000 0.136 0.000 1.358 29 F HN -0.248 nan 8.300 nan 0.000 0.728 30 L N 0.052 121.241 121.223 -0.057 0.000 2.017 30 L HA -0.202 4.145 4.340 0.012 0.000 0.208 30 L C 2.354 179.185 176.870 -0.064 0.000 1.073 30 L CA 1.846 56.592 54.840 -0.157 0.000 0.745 30 L CB -0.794 41.023 42.059 -0.403 0.000 0.894 30 L HN 0.210 nan 8.230 nan 0.000 0.432 31 F N -0.027 119.828 119.950 -0.157 0.000 2.163 31 F HA -0.185 4.347 4.527 0.009 0.000 0.297 31 F C 2.746 178.466 175.800 -0.133 0.000 1.094 31 F CA 0.565 58.482 58.000 -0.137 0.000 1.290 31 F CB -0.179 38.757 39.000 -0.107 0.000 1.017 31 F HN 0.017 nan 8.300 nan 0.000 0.483 32 K N 0.287 120.712 120.400 0.041 0.000 2.103 32 K HA -0.207 4.120 4.320 0.012 0.000 0.207 32 K C 1.664 178.193 176.600 -0.117 0.000 1.048 32 K CA 1.309 57.571 56.287 -0.042 0.000 0.930 32 K CB 0.008 32.469 32.500 -0.065 0.000 0.716 32 K HN 0.187 nan 8.250 nan 0.000 0.444 33 Q N -0.855 118.809 119.800 -0.227 0.000 2.360 33 Q HA 0.087 4.434 4.340 0.012 0.000 0.202 33 Q C 0.701 176.628 176.000 -0.122 0.000 0.915 33 Q CA 0.797 56.451 55.803 -0.248 0.000 0.943 33 Q CB 1.098 29.528 28.738 -0.514 0.000 1.064 33 Q HN 0.590 nan 8.270 nan 0.000 0.511 34 G N 1.392 110.152 108.800 -0.066 0.000 2.176 34 G HA2 -0.268 3.699 3.960 0.012 0.000 0.252 34 G HA3 -0.268 3.699 3.960 0.012 0.000 0.252 34 G C 0.627 175.522 174.900 -0.008 0.000 1.024 34 G CA 0.555 45.637 45.100 -0.029 0.000 0.755 34 G HN 0.407 nan 8.290 nan 0.000 0.507 35 L N -1.120 120.100 121.223 -0.005 0.000 2.416 35 L HA 0.600 4.947 4.340 0.012 0.000 0.216 35 L C 1.424 178.290 176.870 -0.006 0.000 1.098 35 L CA 1.047 55.914 54.840 0.045 0.000 0.840 35 L CB -0.007 42.116 42.059 0.107 0.000 0.981 35 L HN 0.652 nan 8.230 nan 0.000 0.462 36 A N 0.369 123.156 122.820 -0.055 0.000 2.610 36 A HA 0.764 5.091 4.320 0.012 0.000 0.291 36 A C -1.205 176.395 177.584 0.026 0.000 1.086 36 A CA -0.541 51.412 52.037 -0.139 0.000 0.677 36 A CB 1.650 20.337 19.000 -0.522 0.000 1.278 36 A HN 0.105 nan 8.150 nan 0.000 0.414 37 I N -2.324 118.211 120.570 -0.057 0.000 3.174 37 I HA 0.690 4.867 4.170 0.012 0.000 0.313 37 I C -0.163 175.882 176.117 -0.121 0.000 1.155 37 I CA -0.826 60.322 61.300 -0.253 0.000 0.977 37 I CB 1.839 39.674 38.000 -0.275 0.000 1.248 37 I HN 0.791 nan 8.210 nan 0.000 0.453 38 E N 1.707 121.756 120.200 -0.253 0.000 2.392 38 E HA 0.285 4.642 4.350 0.012 0.000 0.264 38 E C 0.047 176.620 176.600 -0.044 0.000 1.024 38 E CA -0.238 56.141 56.400 -0.035 0.000 0.903 38 E CB 1.130 30.799 29.700 -0.053 0.000 0.963 38 E HN 0.758 nan 8.360 nan 0.000 0.432 39 A N 4.375 127.193 122.820 -0.003 0.000 3.135 39 A HA 0.111 4.438 4.320 0.012 0.000 0.253 39 A C 0.369 177.949 177.584 -0.007 0.000 1.638 39 A CA -0.177 51.856 52.037 -0.005 0.000 1.295 39 A CB -0.921 18.088 19.000 0.014 0.000 1.106 39 A HN 0.629 nan 8.150 nan 0.000 0.648 40 T N -2.492 112.049 114.554 -0.022 0.000 2.898 40 T HA 0.300 4.658 4.350 0.012 0.000 0.301 40 T C -1.539 173.151 174.700 -0.017 0.000 1.049 40 T CA -1.182 60.906 62.100 -0.020 0.000 1.095 40 T CB 0.722 69.570 68.868 -0.032 0.000 0.976 40 T HN 0.139 nan 8.240 nan 0.000 0.539 41 P HA -0.065 nan 4.420 nan 0.000 0.216 41 P C 1.685 178.976 177.300 -0.015 0.000 1.150 41 P CA 1.541 64.635 63.100 -0.010 0.000 0.837 41 P CB -0.335 31.361 31.700 -0.007 0.000 0.786 42 A N -0.200 122.607 122.820 -0.021 0.000 1.902 42 A HA -0.234 4.093 4.320 0.012 0.000 0.217 42 A C 2.143 179.709 177.584 -0.031 0.000 1.181 42 A CA 2.028 54.050 52.037 -0.025 0.000 0.623 42 A CB -1.438 17.544 19.000 -0.030 0.000 0.818 42 A HN 0.133 nan 8.150 nan 0.000 0.443 43 N N 0.079 118.755 118.700 -0.039 0.000 2.216 43 N HA -0.033 4.715 4.740 0.012 0.000 0.183 43 N C 1.635 177.127 175.510 -0.031 0.000 1.017 43 N CA 1.147 54.169 53.050 -0.046 0.000 0.861 43 N CB -0.488 37.959 38.487 -0.067 0.000 0.986 43 N HN 0.503 nan 8.380 nan 0.000 0.428 44 L N 0.913 122.124 121.223 -0.021 0.000 2.046 44 L HA -0.125 4.222 4.340 0.012 0.000 0.208 44 L C 2.432 179.297 176.870 -0.008 0.000 1.077 44 L CA 1.136 55.970 54.840 -0.010 0.000 0.747 44 L CB -0.349 41.708 42.059 -0.003 0.000 0.896 44 L HN 0.178 nan 8.230 nan 0.000 0.432 45 K N 0.407 120.801 120.400 -0.011 0.000 2.026 45 K HA -0.195 4.132 4.320 0.012 0.000 0.208 45 K C 2.153 178.746 176.600 -0.011 0.000 1.048 45 K CA 1.449 57.730 56.287 -0.009 0.000 0.929 45 K CB -0.090 32.403 32.500 -0.010 0.000 0.713 45 K HN 0.266 nan 8.250 nan 0.000 0.439 46 A N 1.131 123.941 122.820 -0.017 0.000 1.930 46 A HA -0.101 4.226 4.320 0.012 0.000 0.217 46 A C 2.098 179.673 177.584 -0.015 0.000 1.175 46 A CA 1.167 53.193 52.037 -0.018 0.000 0.627 46 A CB -0.512 18.473 19.000 -0.026 0.000 0.815 46 A HN 0.309 nan 8.150 nan 0.000 0.443 47 L N -0.888 120.327 121.223 -0.015 0.000 2.056 47 L HA -0.175 4.172 4.340 0.012 0.000 0.207 47 L C 2.646 179.515 176.870 -0.002 0.000 1.078 47 L CA 1.711 56.545 54.840 -0.009 0.000 0.749 47 L CB -0.470 41.585 42.059 -0.007 0.000 0.901 47 L HN 0.596 nan 8.230 nan 0.000 0.433 48 E N 0.527 120.726 120.200 -0.001 0.000 2.110 48 E HA -0.248 4.109 4.350 0.012 0.000 0.193 48 E C 2.171 178.771 176.600 -0.000 0.000 0.988 48 E CA 1.191 57.592 56.400 0.001 0.000 0.804 48 E CB 0.055 29.756 29.700 0.002 0.000 0.745 48 E HN 0.465 nan 8.360 nan 0.000 0.458 49 A N 0.654 123.472 122.820 -0.003 0.000 1.930 49 A HA -0.203 4.125 4.320 0.012 0.000 0.217 49 A C 2.056 179.638 177.584 -0.003 0.000 1.175 49 A CA 1.412 53.447 52.037 -0.004 0.000 0.627 49 A CB -0.410 18.586 19.000 -0.006 0.000 0.815 49 A HN 0.308 nan 8.150 nan 0.000 0.443 50 Q N -0.549 119.248 119.800 -0.004 0.000 2.050 50 Q HA -0.180 4.167 4.340 0.012 0.000 0.202 50 Q C 2.212 178.212 176.000 -0.000 0.000 0.980 50 Q CA 1.797 57.598 55.803 -0.003 0.000 0.840 50 Q CB -0.188 28.547 28.738 -0.005 0.000 0.898 50 Q HN 0.697 nan 8.270 nan 0.000 0.424 51 K N 0.780 121.181 120.400 0.002 0.000 2.009 51 K HA -0.160 4.167 4.320 0.012 0.000 0.210 51 K C 0.767 177.370 176.600 0.004 0.000 1.049 51 K CA 0.989 57.279 56.287 0.005 0.000 0.929 51 K CB 0.076 32.581 32.500 0.008 0.000 0.714 51 K HN 0.190 nan 8.250 nan 0.000 0.440 52 Q N 0.000 119.802 119.800 0.003 0.000 2.315 52 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 52 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 52 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 52 Q HN 0.000 nan 8.270 nan 0.000 0.481