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 2vxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSVEDIKAK MQASIEKGGS LPKVEAKFIN YVKNCFRMTD QEAIQDLWQW DATA SEQUENCE RKSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 G N -0.280 108.522 108.800 0.003 0.000 2.826 2 G HA2 0.177 4.288 3.960 0.014 0.000 0.197 2 G HA3 0.177 4.135 3.960 -0.003 0.000 0.197 2 G C -0.496 174.392 174.900 -0.019 0.000 1.072 2 G CA -0.087 45.013 45.100 -0.000 0.000 0.733 2 G HN 0.135 8.428 8.290 0.005 0.000 0.674 3 S N -2.001 113.688 115.700 -0.018 0.000 3.633 3 S HA -0.232 4.221 4.470 -0.028 0.000 0.637 3 S C 0.573 175.131 174.600 -0.069 0.000 2.289 3 S CA 0.308 58.486 58.200 -0.036 0.000 2.476 3 S CB 0.568 63.745 63.200 -0.039 0.000 0.330 3 S HN -0.609 7.698 8.310 -0.005 0.000 1.787 4 V N 2.119 121.979 119.914 -0.091 0.000 2.427 4 V HA -0.292 3.725 4.120 -0.173 0.000 0.248 4 V C 1.239 177.215 176.094 -0.197 0.000 1.051 4 V CA 2.611 64.823 62.300 -0.148 0.000 1.048 4 V CB -0.043 31.706 31.823 -0.125 0.000 0.666 4 V HN 0.355 8.502 8.190 -0.072 0.000 0.456 5 E N -0.795 119.314 120.200 -0.151 0.000 2.085 5 E HA -0.446 3.778 4.350 -0.210 0.000 0.194 5 E C 2.135 178.640 176.600 -0.158 0.000 0.994 5 E CA 3.526 59.830 56.400 -0.161 0.000 0.801 5 E CB -0.792 28.847 29.700 -0.103 0.000 0.743 5 E HN 0.181 8.460 8.360 -0.112 0.014 0.453 6 D N -0.504 119.830 120.400 -0.109 0.000 2.144 6 D HA -0.190 4.417 4.640 -0.056 0.000 0.199 6 D C 2.122 178.363 176.300 -0.098 0.000 0.984 6 D CA 2.842 56.800 54.000 -0.069 0.000 0.834 6 D CB -0.180 40.608 40.800 -0.019 0.000 0.955 6 D HN -0.494 7.821 8.370 -0.092 0.000 0.465 7 I N -0.113 120.338 120.570 -0.199 0.000 2.252 7 I HA -0.567 3.431 4.170 -0.287 0.000 0.245 7 I C 1.852 177.684 176.117 -0.474 0.000 1.102 7 I CA 3.863 64.897 61.300 -0.443 0.000 1.385 7 I CB -0.093 37.460 38.000 -0.745 0.000 1.064 7 I HN -0.756 7.244 8.210 -0.189 0.097 0.414 8 K N -0.080 120.034 120.400 -0.476 0.000 2.057 8 K HA -0.295 3.530 4.320 -0.826 0.000 0.207 8 K C 2.478 178.850 176.600 -0.379 0.000 1.049 8 K CA 3.507 59.394 56.287 -0.666 0.000 0.931 8 K CB -0.131 31.849 32.500 -0.866 0.000 0.714 8 K HN -0.071 7.928 8.250 -0.419 0.000 0.440 9 A N -0.683 122.008 122.820 -0.215 0.000 1.902 9 A HA -0.390 3.900 4.320 -0.050 0.000 0.217 9 A C 1.685 179.273 177.584 0.007 0.000 1.181 9 A CA 3.365 55.358 52.037 -0.073 0.000 0.623 9 A CB -0.788 18.183 19.000 -0.050 0.000 0.818 9 A HN 0.139 8.153 8.150 -0.227 0.000 0.443 10 K N -1.832 118.580 120.400 0.021 0.000 2.026 10 K HA -0.332 4.050 4.320 0.104 0.000 0.208 10 K C 2.433 179.136 176.600 0.171 0.000 1.048 10 K CA 3.366 59.724 56.287 0.118 0.000 0.929 10 K CB -0.025 32.605 32.500 0.217 0.000 0.713 10 K HN -0.197 8.035 8.250 -0.031 0.000 0.439 11 M N -0.514 119.191 119.600 0.175 0.000 2.117 11 M HA -0.402 4.281 4.480 0.340 0.000 0.262 11 M C 2.473 178.947 176.300 0.291 0.000 1.065 11 M CA 4.056 59.532 55.300 0.292 0.000 1.114 11 M CB -0.133 32.684 32.600 0.361 0.000 1.361 11 M HN -0.066 8.256 8.290 0.053 0.000 0.408 12 Q N -1.256 118.707 119.800 0.272 0.000 2.124 12 Q HA -0.294 4.261 4.340 0.359 0.000 0.202 12 Q C 2.352 178.455 176.000 0.172 0.000 0.977 12 Q CA 3.034 59.008 55.803 0.285 0.000 0.850 12 Q CB -0.308 28.595 28.738 0.275 0.000 0.901 12 Q HN -0.066 8.307 8.270 0.171 0.000 0.429 13 A N -0.204 122.695 122.820 0.132 0.000 1.877 13 A HA -0.289 4.083 4.320 0.086 0.000 0.216 13 A C 2.109 179.751 177.584 0.097 0.000 1.186 13 A CA 3.220 55.316 52.037 0.098 0.000 0.620 13 A CB -0.995 18.054 19.000 0.082 0.000 0.822 13 A HN 0.156 8.286 8.150 0.128 0.096 0.443 14 S N -2.292 113.478 115.700 0.116 0.000 2.382 14 S HA -0.256 4.260 4.470 0.078 0.000 0.228 14 S C 1.826 176.479 174.600 0.088 0.000 1.027 14 S CA 2.691 60.950 58.200 0.099 0.000 0.991 14 S CB 0.124 63.394 63.200 0.117 0.000 0.823 14 S HN -0.415 7.980 8.310 0.141 0.000 0.469 15 I N 1.218 121.856 120.570 0.113 0.000 2.252 15 I HA -0.311 3.856 4.170 0.072 0.046 0.245 15 I C 2.131 178.288 176.117 0.068 0.000 1.102 15 I CA 2.958 64.313 61.300 0.092 0.000 1.385 15 I CB -0.126 37.947 38.000 0.122 0.000 1.064 15 I HN -0.117 8.090 8.210 0.149 0.092 0.414 16 E N -0.266 119.979 120.200 0.075 0.000 2.152 16 E HA -0.251 4.128 4.350 0.047 0.000 0.192 16 E C 1.441 178.068 176.600 0.044 0.000 0.983 16 E CA 2.469 58.903 56.400 0.056 0.000 0.818 16 E CB 0.166 29.903 29.700 0.061 0.000 0.758 16 E HN 0.098 8.410 8.360 0.096 0.106 0.467 17 K N -3.574 116.855 120.400 0.048 0.000 2.437 17 K HA 0.075 4.414 4.320 0.032 0.000 0.198 17 K C -0.715 175.904 176.600 0.032 0.000 1.024 17 K CA -0.840 55.470 56.287 0.037 0.000 1.148 17 K CB -0.342 32.182 32.500 0.039 0.000 0.860 17 K HN -0.403 7.777 8.250 0.059 0.105 0.515 18 G N -0.925 107.894 108.800 0.032 0.000 3.002 18 G HA2 -0.189 3.783 3.960 0.021 0.000 0.224 18 G HA3 -0.189 3.783 3.960 0.021 0.000 0.224 18 G C -1.387 173.528 174.900 0.026 0.000 1.013 18 G CA -0.202 44.913 45.100 0.025 0.000 1.200 18 G HN -0.562 7.549 8.290 0.037 0.201 0.589 19 G N 1.562 110.380 108.800 0.030 0.000 2.749 19 G HA2 0.380 4.444 3.960 0.043 0.000 0.300 19 G HA3 0.380 4.350 3.960 0.016 0.000 0.300 19 G C -2.629 172.284 174.900 0.021 0.000 1.352 19 G CA -0.664 44.453 45.100 0.028 0.000 0.789 19 G HN -0.542 7.767 8.290 0.031 0.000 0.509 20 S N -2.007 113.699 115.700 0.010 0.000 2.558 20 S HA 0.075 4.555 4.470 0.017 0.000 0.277 20 S C -1.450 173.142 174.600 -0.014 0.000 1.143 20 S CA -0.305 57.898 58.200 0.005 0.000 0.865 20 S CB 2.536 65.734 63.200 -0.003 0.000 1.102 20 S HN -0.019 8.290 8.310 -0.001 0.000 0.454 21 L N 2.501 123.744 121.223 0.034 0.000 2.322 21 L HA 0.409 4.708 4.340 -0.069 0.000 0.281 21 L C -2.069 174.892 176.870 0.152 0.000 1.014 21 L CA -2.872 52.028 54.840 0.100 0.000 0.815 21 L CB 0.980 43.221 42.059 0.303 0.000 1.247 21 L HN 0.281 8.532 8.230 0.035 0.000 0.421 22 P HA -0.018 4.483 4.420 0.135 0.000 0.262 22 P C -1.649 175.831 177.300 0.300 0.000 1.182 22 P CA -0.175 63.062 63.100 0.229 0.000 0.761 22 P CB 0.894 32.761 31.700 0.279 0.000 0.795 23 K N 0.516 121.037 120.400 0.202 0.000 2.418 23 K HA -0.165 4.292 4.320 0.229 0.000 0.195 23 K C -0.529 176.260 176.600 0.315 0.000 1.035 23 K CA 0.707 57.126 56.287 0.220 0.000 1.003 23 K CB -0.188 32.382 32.500 0.116 0.000 0.793 23 K HN 0.106 8.442 8.250 0.144 0.000 0.494 24 V N 0.807 120.850 119.914 0.215 0.000 2.498 24 V HA -0.018 4.174 4.120 0.119 0.000 0.279 24 V C 0.747 176.772 176.094 -0.114 0.000 1.048 24 V CA -1.777 60.582 62.300 0.098 0.000 0.967 24 V CB 0.296 32.154 31.823 0.058 0.000 0.988 24 V HN -0.589 7.662 8.190 0.198 0.057 0.473 25 E N 9.861 129.767 120.200 -0.490 0.000 2.058 25 E HA -0.509 2.376 4.350 -2.443 0.000 0.194 25 E C 1.724 178.015 176.600 -0.516 0.000 0.997 25 E CA 4.130 59.789 56.400 -1.236 0.000 0.801 25 E CB 0.141 29.160 29.700 -1.135 0.000 0.746 25 E HN 0.714 8.935 8.360 -0.232 0.000 0.450 26 A N -0.962 121.704 122.820 -0.256 0.000 1.930 26 A HA -0.165 4.068 4.320 -0.145 0.000 0.217 26 A C 1.861 179.419 177.584 -0.044 0.000 1.175 26 A CA 2.743 54.703 52.037 -0.127 0.000 0.627 26 A CB -0.788 18.166 19.000 -0.078 0.000 0.815 26 A HN 0.125 8.143 8.150 -0.221 0.000 0.443 27 K N -0.948 119.458 120.400 0.010 0.000 2.155 27 K HA -0.168 4.192 4.320 0.066 0.000 0.203 27 K C 1.891 178.612 176.600 0.202 0.000 1.052 27 K CA 2.453 58.795 56.287 0.092 0.000 0.948 27 K CB -0.278 32.287 32.500 0.107 0.000 0.728 27 K HN -0.111 8.131 8.250 -0.013 0.000 0.448 28 F N 1.002 120.992 119.950 0.066 0.000 2.113 28 F HA -0.291 4.591 4.527 0.592 0.000 0.297 28 F C 1.337 177.157 175.800 0.034 0.000 1.103 28 F CA 3.590 61.723 58.000 0.221 0.000 1.248 28 F CB 0.354 39.465 39.000 0.185 0.000 0.999 28 F HN 0.174 8.386 8.300 0.195 0.205 0.475 29 I N -1.454 119.077 120.570 -0.064 0.000 2.208 29 I HA -0.691 3.325 4.170 -0.257 0.000 0.245 29 I C 1.925 177.937 176.117 -0.175 0.000 1.097 29 I CA 4.559 65.757 61.300 -0.170 0.000 1.363 29 I CB -0.451 37.487 38.000 -0.102 0.000 1.051 29 I HN 0.517 8.627 8.210 0.015 0.109 0.413 30 N N -0.168 118.485 118.700 -0.077 0.000 2.142 30 N HA -0.286 4.426 4.740 -0.047 0.000 0.186 30 N C 2.240 177.745 175.510 -0.009 0.000 1.023 30 N CA 2.840 55.870 53.050 -0.032 0.000 0.852 30 N CB -0.180 38.313 38.487 0.011 0.000 0.998 30 N HN -0.268 8.081 8.380 -0.038 0.008 0.424 31 Y N 1.243 121.498 120.300 -0.075 0.000 2.133 31 Y HA -0.241 4.293 4.550 -0.027 0.000 0.287 31 Y C 1.858 177.743 175.900 -0.024 0.000 1.134 31 Y CA 3.034 61.107 58.100 -0.046 0.000 1.133 31 Y CB -0.165 38.291 38.460 -0.008 0.000 0.987 31 Y HN -0.199 8.070 8.280 0.110 0.077 0.502 32 V N 0.402 119.693 119.914 -1.037 0.000 2.307 32 V HA -0.498 3.332 4.120 -0.484 0.000 0.245 32 V C 2.157 178.142 176.094 -0.183 0.000 1.045 32 V CA 3.067 64.901 62.300 -0.776 0.000 1.024 32 V CB -1.147 29.995 31.823 -1.135 0.000 0.651 32 V HN 0.400 7.871 8.190 -1.199 0.000 0.449 33 K N -0.494 119.776 120.400 -0.216 0.000 2.057 33 K HA -0.381 4.013 4.320 -0.068 -0.115 0.206 33 K C 1.785 178.356 176.600 -0.048 0.000 1.050 33 K CA 3.556 59.786 56.287 -0.095 0.000 0.935 33 K CB -0.170 32.274 32.500 -0.092 0.000 0.715 33 K HN 0.125 8.079 8.250 -0.312 0.108 0.439 34 N N -1.734 116.935 118.700 -0.052 0.000 2.300 34 N HA -0.202 4.516 4.740 -0.037 0.000 0.179 34 N C 1.796 177.265 175.510 -0.069 0.000 1.016 34 N CA 2.606 55.632 53.050 -0.040 0.000 0.876 34 N CB 0.367 38.843 38.487 -0.019 0.000 0.979 34 N HN -0.359 7.872 8.380 -0.069 0.108 0.432 35 C N -1.613 117.631 119.300 -0.092 0.000 2.505 35 C HA -0.194 4.113 4.460 -0.255 0.000 0.279 35 C C 0.869 175.546 174.990 -0.521 0.000 1.316 35 C CA 2.622 61.452 59.018 -0.313 0.000 1.720 35 C CB 1.425 28.945 27.740 -0.366 0.000 2.050 35 C HN 0.028 8.127 8.230 -0.038 0.108 0.493 36 F N -3.532 116.366 119.950 -0.087 0.000 2.654 36 F HA 0.249 4.746 4.527 -0.050 0.000 0.303 36 F C -1.117 174.636 175.800 -0.078 0.000 1.099 36 F CA -0.774 57.178 58.000 -0.079 0.000 1.270 36 F CB 0.230 39.167 39.000 -0.104 0.000 1.024 36 F HN -0.230 8.050 8.300 0.161 0.116 0.548 37 R N -2.518 118.011 120.500 0.047 0.000 3.863 37 R HA -0.455 4.011 4.340 -0.007 -0.131 0.313 37 R C -0.326 175.983 176.300 0.015 0.000 1.202 37 R CA 0.931 57.040 56.100 0.015 0.000 0.852 37 R CB -1.517 28.788 30.300 0.009 0.000 1.292 37 R HN -0.539 7.670 8.270 0.004 0.063 0.519 38 M N -1.491 118.121 119.600 0.019 0.000 3.447 38 M HA -0.071 4.402 4.480 -0.012 0.000 0.217 38 M C -0.389 175.891 176.300 -0.034 0.000 1.597 38 M CA 0.166 55.453 55.300 -0.021 0.000 1.695 38 M CB -2.755 29.802 32.600 -0.072 0.000 1.196 38 M HN -0.654 7.619 8.290 0.053 0.049 0.538 39 T N 0.806 115.348 114.554 -0.020 0.000 3.144 39 T HA 0.012 4.345 4.350 -0.027 0.000 0.249 39 T C -0.913 173.780 174.700 -0.011 0.000 1.089 39 T CA -0.584 61.505 62.100 -0.019 0.000 0.989 39 T CB 0.790 69.649 68.868 -0.015 0.000 0.992 39 T HN -0.159 8.032 8.240 -0.012 0.042 0.540 40 D N 1.094 121.489 120.400 -0.009 0.000 2.277 40 D HA 0.106 4.746 4.640 0.000 0.000 0.249 40 D C 0.494 176.799 176.300 0.009 0.000 1.134 40 D CA -0.162 53.838 54.000 -0.001 0.000 0.863 40 D CB 1.177 41.976 40.800 -0.002 0.000 1.143 40 D HN -0.414 7.871 8.370 -0.013 0.077 0.458 41 Q N 5.017 124.825 119.800 0.014 0.000 2.181 41 Q HA -0.446 3.911 4.340 0.029 0.000 0.205 41 Q C 1.896 177.921 176.000 0.042 0.000 0.980 41 Q CA 4.267 60.086 55.803 0.027 0.000 0.862 41 Q CB 0.026 28.778 28.738 0.024 0.000 0.905 41 Q HN 0.727 9.002 8.270 0.010 0.000 0.429 42 E N -1.162 119.056 120.200 0.031 0.000 2.047 42 E HA -0.344 4.032 4.350 0.044 0.000 0.191 42 E C 2.096 178.721 176.600 0.041 0.000 0.987 42 E CA 3.313 59.734 56.400 0.035 0.000 0.799 42 E CB -0.560 29.152 29.700 0.020 0.000 0.752 42 E HN 0.474 8.827 8.360 0.021 0.020 0.449 43 A N -0.267 122.568 122.820 0.025 0.000 1.930 43 A HA -0.146 4.179 4.320 0.009 0.000 0.217 43 A C 2.277 179.896 177.584 0.058 0.000 1.175 43 A CA 2.813 54.860 52.037 0.016 0.000 0.627 43 A CB -0.848 18.142 19.000 -0.017 0.000 0.815 43 A HN 0.028 8.188 8.150 0.016 0.000 0.443 44 I N -1.430 119.182 120.570 0.069 0.000 2.252 44 I HA -0.587 3.661 4.170 0.130 0.000 0.245 44 I C 2.228 178.495 176.117 0.249 0.000 1.102 44 I CA 4.373 65.752 61.300 0.131 0.000 1.385 44 I CB -0.201 37.842 38.000 0.072 0.000 1.064 44 I HN 0.539 8.670 8.210 0.044 0.106 0.414 45 Q N 0.021 119.933 119.800 0.186 0.000 2.050 45 Q HA -0.375 4.141 4.340 0.293 0.000 0.202 45 Q C 2.435 178.565 176.000 0.216 0.000 0.980 45 Q CA 3.764 59.697 55.803 0.216 0.000 0.840 45 Q CB -0.649 28.170 28.738 0.135 0.000 0.898 45 Q HN 0.093 8.333 8.270 0.125 0.105 0.424 46 D N 0.802 121.296 120.400 0.157 0.000 2.117 46 D HA -0.211 4.496 4.640 0.112 0.000 0.198 46 D C 2.705 179.132 176.300 0.211 0.000 0.982 46 D CA 3.862 57.941 54.000 0.131 0.000 0.828 46 D CB -0.050 40.788 40.800 0.063 0.000 0.967 46 D HN -0.199 8.247 8.370 0.126 0.000 0.464 47 L N -0.409 120.981 121.223 0.279 0.000 2.083 47 L HA -0.248 4.324 4.340 0.387 0.000 0.209 47 L C 1.619 178.882 176.870 0.655 0.000 1.083 47 L CA 3.751 58.883 54.840 0.487 0.000 0.752 47 L CB -0.545 41.765 42.059 0.419 0.000 0.899 47 L HN 0.231 8.483 8.230 0.225 0.113 0.433 48 W N -0.577 120.906 121.300 0.305 0.000 2.409 48 W HA -0.498 3.750 4.660 -0.687 0.000 0.299 48 W C 1.781 178.228 176.519 -0.119 0.000 1.203 48 W CA 2.222 59.519 57.345 -0.080 0.000 1.298 48 W CB 0.573 30.076 29.460 0.071 0.000 1.127 48 W HN 0.539 8.978 8.180 0.630 0.119 0.528 49 Q N -1.829 117.940 119.800 -0.051 0.000 2.135 49 Q HA -0.420 3.686 4.340 -0.390 0.000 0.204 49 Q C 2.379 178.289 176.000 -0.150 0.000 0.981 49 Q CA 3.818 59.510 55.803 -0.185 0.000 0.856 49 Q CB -0.362 28.363 28.738 -0.021 0.000 0.902 49 Q HN 0.073 8.337 8.270 0.172 0.110 0.425 50 W N 0.662 121.855 121.300 -0.178 0.000 2.381 50 W HA -0.313 4.273 4.660 -0.123 0.000 0.301 50 W C 1.668 178.051 176.519 -0.227 0.000 1.205 50 W CA 3.641 60.904 57.345 -0.137 0.000 1.285 50 W CB -0.028 29.419 29.460 -0.023 0.000 1.133 50 W HN 0.024 8.236 8.180 0.234 0.107 0.521 51 R N -1.841 118.446 120.500 -0.355 0.000 2.096 51 R HA -0.319 3.656 4.340 -0.609 0.000 0.235 51 R C 1.932 177.815 176.300 -0.695 0.000 1.127 51 R CA 2.682 58.407 56.100 -0.624 0.000 0.968 51 R CB -0.540 29.240 30.300 -0.866 0.000 0.861 51 R HN -0.389 7.690 8.270 -0.186 0.079 0.440 52 K N -3.644 116.261 120.400 -0.826 0.000 2.155 52 K HA -0.074 3.828 4.320 -0.696 0.000 0.203 52 K C 1.224 177.553 176.600 -0.452 0.000 1.052 52 K CA 2.214 58.076 56.287 -0.709 0.000 0.948 52 K CB 0.030 32.059 32.500 -0.785 0.000 0.728 52 K HN -0.240 7.383 8.250 -0.872 0.104 0.448 53 S N -2.492 112.955 115.700 -0.422 0.000 2.517 53 S HA -0.015 4.297 4.470 -0.263 0.000 0.214 53 S C 0.302 174.663 174.600 -0.397 0.000 0.991 53 S CA 0.483 58.489 58.200 -0.323 0.000 0.906 53 S CB 0.630 63.696 63.200 -0.222 0.000 0.789 53 S HN -0.711 7.191 8.310 -0.456 0.134 0.513 54 L N 0.000 120.868 121.223 -0.591 0.000 2.949 54 L HA 0.000 3.948 4.340 -0.653 0.000 0.249 54 L CA 0.000 54.439 54.840 -0.668 0.000 0.813 54 L CB 0.000 41.438 42.059 -1.035 0.000 0.961 54 L HN 0.000 7.600 8.230 -0.636 0.248 0.502