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 2qow_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.509 176.600 -0.152 0.000 1.382 19 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 19 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 20 I N -1.872 118.641 120.570 -0.095 0.000 4.730 20 I HA 0.484 4.654 4.170 0.000 0.000 0.332 20 I C 0.347 176.450 176.117 -0.024 0.000 1.299 20 I CA -0.480 60.783 61.300 -0.062 0.000 1.294 20 I CB 0.853 38.815 38.000 -0.063 0.000 1.317 20 I HN -0.154 nan 8.210 nan 0.000 0.457 21 D N 0.574 120.948 120.400 -0.042 0.000 2.419 21 D HA 0.264 4.904 4.640 0.000 0.000 0.234 21 D C -0.062 176.213 176.300 -0.041 0.000 1.014 21 D CA -0.502 53.454 54.000 -0.074 0.000 0.919 21 D CB 2.431 43.126 40.800 -0.174 0.000 1.366 21 D HN 0.156 nan 8.370 nan 0.000 0.490 22 Y N 1.277 121.570 120.300 -0.012 0.000 2.262 22 Y HA 0.095 4.645 4.550 -0.000 0.000 0.295 22 Y C 1.813 177.711 175.900 -0.004 0.000 1.121 22 Y CA 0.497 58.592 58.100 -0.007 0.000 1.144 22 Y CB -0.430 38.032 38.460 0.003 0.000 1.043 22 Y HN 0.131 nan 8.280 nan 0.000 0.528 23 K N 0.622 120.741 120.400 -0.469 0.000 2.585 23 K HA -0.111 4.209 4.320 0.000 0.000 0.194 23 K C 0.155 176.682 176.600 -0.123 0.000 1.037 23 K CA 1.284 57.443 56.287 -0.213 0.000 0.964 23 K CB -0.531 31.779 32.500 -0.317 0.000 0.787 23 K HN 0.336 nan 8.250 nan 0.000 0.488 24 D N 1.028 121.363 120.400 -0.108 0.000 2.881 24 D HA 0.032 4.672 4.640 0.000 0.000 0.240 24 D C 0.944 177.237 176.300 -0.012 0.000 1.249 24 D CA -0.482 53.483 54.000 -0.058 0.000 0.839 24 D CB -0.361 40.403 40.800 -0.060 0.000 1.042 24 D HN 0.285 nan 8.370 nan 0.000 0.475 25 I N -1.187 119.383 120.570 -0.000 0.000 2.227 25 I HA -0.337 3.833 4.170 0.000 0.000 0.250 25 I C 2.116 178.242 176.117 0.015 0.000 1.087 25 I CA 1.872 63.183 61.300 0.017 0.000 1.352 25 I CB -1.048 36.960 38.000 0.014 0.000 1.043 25 I HN 0.057 nan 8.210 nan 0.000 0.425 26 A N 0.707 123.529 122.820 0.004 0.000 1.873 26 A HA -0.199 4.121 4.320 0.000 0.000 0.218 26 A C 2.114 179.703 177.584 0.009 0.000 1.193 26 A CA 2.637 54.674 52.037 -0.000 0.000 0.629 26 A CB -1.652 17.344 19.000 -0.008 0.000 0.826 26 A HN 0.615 nan 8.150 nan 0.000 0.447 27 T N -0.095 114.476 114.554 0.027 0.000 3.500 27 T HA 0.478 4.828 4.350 0.000 0.000 0.244 27 T C 0.765 175.566 174.700 0.169 0.000 0.962 27 T CA 0.272 62.414 62.100 0.070 0.000 0.932 27 T CB -0.240 68.672 68.868 0.074 0.000 1.096 27 T HN 0.356 nan 8.240 nan 0.000 0.617 28 L N -0.745 120.551 121.223 0.122 0.000 2.885 28 L HA 0.256 4.596 4.340 0.000 0.000 0.251 28 L C 1.828 178.760 176.870 0.103 0.000 1.071 28 L CA 0.025 54.977 54.840 0.188 0.000 0.956 28 L CB 0.150 42.274 42.059 0.108 0.000 1.483 28 L HN 0.103 nan 8.230 nan 0.000 0.525 29 K N 1.468 121.885 120.400 0.029 0.000 2.520 29 K HA -0.117 4.203 4.320 0.000 0.000 0.197 29 K C 1.052 177.625 176.600 -0.045 0.000 1.043 29 K CA 1.451 57.735 56.287 -0.005 0.000 0.944 29 K CB -0.208 32.284 32.500 -0.014 0.000 0.770 29 K HN 0.459 nan 8.250 nan 0.000 0.480 30 N N -0.910 117.728 118.700 -0.104 0.000 2.356 30 N HA -0.059 4.681 4.740 0.000 0.000 0.178 30 N C 0.612 175.914 175.510 -0.346 0.000 1.075 30 N CA 0.466 53.364 53.050 -0.255 0.000 0.889 30 N CB -0.043 38.212 38.487 -0.387 0.000 0.999 30 N HN 0.221 nan 8.380 nan 0.000 0.464 31 Y N 0.190 120.482 120.300 -0.012 0.000 2.458 31 Y HA 0.469 5.019 4.550 -0.000 0.000 0.256 31 Y C 0.195 176.088 175.900 -0.012 0.000 1.159 31 Y CA -0.491 57.603 58.100 -0.009 0.000 1.261 31 Y CB 0.652 39.106 38.460 -0.010 0.000 1.119 31 Y HN -0.069 nan 8.280 nan 0.000 0.524 32 I N 0.164 120.787 120.570 0.087 0.000 2.530 32 I HA 0.215 4.385 4.170 0.000 0.000 0.297 32 I C 0.681 176.807 176.117 0.016 0.000 1.011 32 I CA -0.981 60.347 61.300 0.045 0.000 1.107 32 I CB 1.928 39.942 38.000 0.024 0.000 1.285 32 I HN 0.004 nan 8.210 nan 0.000 0.436 33 T N 1.244 115.806 114.554 0.014 0.000 2.715 33 T HA 0.126 4.476 4.350 0.000 0.000 0.320 33 T C 0.460 175.161 174.700 0.002 0.000 1.046 33 T CA -0.193 61.911 62.100 0.006 0.000 0.983 33 T CB 0.418 69.292 68.868 0.010 0.000 1.183 33 T HN 0.560 nan 8.240 nan 0.000 0.522 34 E N -0.117 120.084 120.200 0.002 0.000 2.336 34 E HA 0.346 4.696 4.350 0.000 0.000 0.214 34 E C 0.347 176.952 176.600 0.008 0.000 1.144 34 E CA -0.225 56.176 56.400 0.003 0.000 1.294 34 E CB 0.208 29.909 29.700 0.001 0.000 1.263 34 E HN 0.511 nan 8.360 nan 0.000 0.439 35 S N -1.274 114.432 115.700 0.010 0.000 2.820 35 S HA 0.369 4.839 4.470 0.000 0.000 0.265 35 S C 1.335 175.946 174.600 0.019 0.000 1.043 35 S CA -0.053 58.157 58.200 0.017 0.000 1.245 35 S CB 1.283 64.494 63.200 0.018 0.000 1.187 35 S HN 0.452 nan 8.310 nan 0.000 0.673 36 G N 2.812 111.617 108.800 0.008 0.000 2.349 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.213 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.213 36 G C 0.044 174.933 174.900 -0.019 0.000 1.044 36 G CA -0.082 45.014 45.100 -0.006 0.000 0.633 36 G HN 0.546 nan 8.290 nan 0.000 0.506 37 K N 2.847 123.247 120.400 0.001 0.000 2.258 37 K HA 0.603 4.923 4.320 0.000 0.000 0.264 37 K C 1.321 177.924 176.600 0.006 0.000 1.007 37 K CA -0.201 56.087 56.287 0.002 0.000 0.941 37 K CB 1.506 34.015 32.500 0.015 0.000 0.966 37 K HN 0.564 nan 8.250 nan 0.000 0.480 38 I N -0.901 119.675 120.570 0.009 0.000 3.337 38 I HA 0.231 4.401 4.170 0.000 0.000 0.246 38 I C 0.235 176.377 176.117 0.042 0.000 1.235 38 I CA -0.847 60.471 61.300 0.031 0.000 0.805 38 I CB -0.025 37.992 38.000 0.029 0.000 1.684 38 I HN 0.554 nan 8.210 nan 0.000 0.868 39 V N -2.346 117.607 119.914 0.066 0.000 2.735 39 V HA 0.580 4.700 4.120 0.000 0.000 0.310 39 V C -2.793 173.342 176.094 0.069 0.000 1.061 39 V CA -2.129 60.209 62.300 0.064 0.000 0.913 39 V CB 0.836 32.702 31.823 0.072 0.000 1.005 39 V HN 0.638 nan 8.190 nan 0.000 0.428 40 P HA 0.130 nan 4.420 nan 0.000 0.263 40 P C 1.144 178.481 177.300 0.061 0.000 1.195 40 P CA 0.545 63.673 63.100 0.046 0.000 0.762 40 P CB 0.839 32.560 31.700 0.035 0.000 0.799 41 S N 4.029 119.763 115.700 0.057 0.000 2.440 41 S HA -0.274 4.196 4.470 0.000 0.000 0.240 41 S C 1.551 176.190 174.600 0.065 0.000 1.014 41 S CA 1.198 59.440 58.200 0.070 0.000 0.980 41 S CB -0.644 62.587 63.200 0.051 0.000 0.775 41 S HN 0.465 nan 8.310 nan 0.000 0.499 42 R N 3.028 123.556 120.500 0.047 0.000 2.064 42 R HA 0.131 4.471 4.340 0.000 0.000 0.228 42 R C 2.164 178.488 176.300 0.040 0.000 1.144 42 R CA 1.432 57.554 56.100 0.037 0.000 0.932 42 R CB -1.425 28.891 30.300 0.026 0.000 0.833 42 R HN 0.633 nan 8.270 nan 0.000 0.429 43 I N 0.625 121.218 120.570 0.039 0.000 3.535 43 I HA 0.158 4.328 4.170 0.000 0.000 0.307 43 I C -0.175 175.968 176.117 0.044 0.000 1.200 43 I CA 0.612 61.932 61.300 0.034 0.000 1.193 43 I CB -0.501 37.516 38.000 0.027 0.000 1.003 43 I HN 0.372 nan 8.210 nan 0.000 0.505 44 T N -3.830 110.762 114.554 0.063 0.000 3.407 44 T HA 0.457 4.807 4.350 0.000 0.000 0.308 44 T C 1.207 175.969 174.700 0.103 0.000 0.919 44 T CA 0.101 62.252 62.100 0.085 0.000 0.960 44 T CB 0.498 69.451 68.868 0.143 0.000 1.193 44 T HN 0.548 nan 8.240 nan 0.000 0.568 45 G N 2.082 110.929 108.800 0.078 0.000 3.163 45 G HA2 -0.394 3.566 3.960 0.000 0.000 0.227 45 G HA3 -0.394 3.566 3.960 0.000 0.000 0.227 45 G C 0.648 175.608 174.900 0.100 0.000 1.300 45 G CA 1.005 46.151 45.100 0.078 0.000 0.867 45 G HN 1.439 nan 8.290 nan 0.000 0.533 46 T N 2.625 117.273 114.554 0.156 0.000 2.828 46 T HA 0.250 4.600 4.350 0.000 0.000 0.282 46 T C 1.142 175.910 174.700 0.114 0.000 1.031 46 T CA 1.397 63.613 62.100 0.193 0.000 1.136 46 T CB 0.111 69.104 68.868 0.209 0.000 1.057 46 T HN 0.754 nan 8.240 nan 0.000 0.499 47 R N 3.264 123.813 120.500 0.081 0.000 2.571 47 R HA 0.626 4.966 4.340 0.000 0.000 0.259 47 R C 1.891 178.199 176.300 0.014 0.000 1.226 47 R CA -0.447 55.641 56.100 -0.022 0.000 1.157 47 R CB -0.031 30.155 30.300 -0.190 0.000 1.220 47 R HN 0.729 nan 8.270 nan 0.000 0.605 48 A N 0.963 123.773 122.820 -0.018 0.000 1.832 48 A HA -0.172 4.148 4.320 0.000 0.000 0.214 48 A C 2.084 179.678 177.584 0.017 0.000 1.200 48 A CA 1.663 53.700 52.037 0.001 0.000 0.610 48 A CB -0.653 18.341 19.000 -0.011 0.000 0.842 48 A HN 0.789 nan 8.150 nan 0.000 0.444 49 K N -1.354 119.038 120.400 -0.013 0.000 2.107 49 K HA -0.241 4.079 4.320 0.000 0.000 0.211 49 K C 1.862 178.546 176.600 0.140 0.000 1.049 49 K CA 2.160 58.459 56.287 0.019 0.000 0.927 49 K CB -0.397 32.077 32.500 -0.044 0.000 0.714 49 K HN 0.725 nan 8.250 nan 0.000 0.452 50 Y N -0.163 120.117 120.300 -0.033 0.000 2.184 50 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 50 Y C 2.827 178.673 175.900 -0.089 0.000 1.129 50 Y CA 0.687 58.754 58.100 -0.056 0.000 1.144 50 Y CB -0.022 38.410 38.460 -0.047 0.000 0.995 50 Y HN 0.284 nan 8.280 nan 0.000 0.513 51 Q N 1.078 120.937 119.800 0.098 0.000 2.014 51 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 51 Q C 2.083 178.073 176.000 -0.017 0.000 0.993 51 Q CA 1.853 57.656 55.803 -0.000 0.000 0.850 51 Q CB -0.253 28.494 28.738 0.016 0.000 0.916 51 Q HN 0.227 nan 8.270 nan 0.000 0.417 52 R N -0.239 120.268 120.500 0.010 0.000 2.154 52 R HA -0.296 4.044 4.340 0.000 0.000 0.236 52 R C 2.443 178.740 176.300 -0.004 0.000 1.121 52 R CA 2.205 58.308 56.100 0.005 0.000 0.915 52 R CB -0.751 29.558 30.300 0.015 0.000 0.856 52 R HN 0.555 nan 8.270 nan 0.000 0.431 53 Q N 0.828 120.632 119.800 0.006 0.000 2.152 53 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 53 Q C 2.141 178.116 176.000 -0.042 0.000 0.985 53 Q CA 1.677 57.477 55.803 -0.005 0.000 0.863 53 Q CB -0.139 28.604 28.738 0.008 0.000 0.904 53 Q HN 0.406 nan 8.270 nan 0.000 0.422 54 L N -0.077 121.093 121.223 -0.089 0.000 1.950 54 L HA -0.127 4.213 4.340 0.000 0.000 0.210 54 L C 2.386 179.185 176.870 -0.119 0.000 1.079 54 L CA 1.723 56.461 54.840 -0.170 0.000 0.754 54 L CB -0.729 41.129 42.059 -0.335 0.000 0.889 54 L HN 0.317 nan 8.230 nan 0.000 0.433 55 A N 0.104 122.862 122.820 -0.103 0.000 1.929 55 A HA -0.337 3.983 4.320 0.000 0.000 0.221 55 A C 2.289 179.856 177.584 -0.027 0.000 1.211 55 A CA 2.491 54.494 52.037 -0.056 0.000 0.657 55 A CB -0.916 18.065 19.000 -0.032 0.000 0.827 55 A HN 0.593 nan 8.150 nan 0.000 0.462 56 R N -0.878 119.614 120.500 -0.015 0.000 2.103 56 R HA -0.155 4.185 4.340 0.000 0.000 0.242 56 R C 2.490 178.802 176.300 0.019 0.000 1.142 56 R CA 1.344 57.447 56.100 0.006 0.000 0.960 56 R CB -0.609 29.696 30.300 0.009 0.000 0.858 56 R HN 0.560 nan 8.270 nan 0.000 0.439 57 A N 1.253 124.088 122.820 0.024 0.000 1.978 57 A HA -0.162 4.158 4.320 0.000 0.000 0.220 57 A C 2.137 179.763 177.584 0.069 0.000 1.170 57 A CA 1.288 53.373 52.037 0.080 0.000 0.636 57 A CB -0.492 18.553 19.000 0.076 0.000 0.810 57 A HN 0.205 nan 8.150 nan 0.000 0.448 58 I N -0.566 120.012 120.570 0.015 0.000 2.133 58 I HA -0.278 3.892 4.170 0.000 0.000 0.238 58 I C 2.459 178.536 176.117 -0.066 0.000 1.074 58 I CA 1.654 62.943 61.300 -0.018 0.000 1.342 58 I CB -0.436 37.543 38.000 -0.034 0.000 1.053 58 I HN 0.285 nan 8.210 nan 0.000 0.404 59 K N 1.192 121.563 120.400 -0.048 0.000 2.000 59 K HA -0.268 4.052 4.320 0.000 0.000 0.218 59 K C 2.155 178.779 176.600 0.041 0.000 1.053 59 K CA 2.382 58.641 56.287 -0.046 0.000 0.946 59 K CB -0.532 32.014 32.500 0.076 0.000 0.723 59 K HN 0.419 nan 8.250 nan 0.000 0.446 60 R N 0.941 121.529 120.500 0.148 0.000 2.117 60 R HA -0.107 4.233 4.340 0.000 0.000 0.243 60 R C 2.315 178.639 176.300 0.041 0.000 1.143 60 R CA 1.465 57.678 56.100 0.189 0.000 0.968 60 R CB -0.684 29.554 30.300 -0.102 0.000 0.863 60 R HN 0.179 nan 8.270 nan 0.000 0.444 61 A N 1.883 124.685 122.820 -0.030 0.000 1.908 61 A HA -0.139 4.181 4.320 0.000 0.000 0.218 61 A C 2.233 179.778 177.584 -0.065 0.000 1.181 61 A CA 1.507 53.548 52.037 0.008 0.000 0.627 61 A CB -0.478 18.568 19.000 0.076 0.000 0.818 61 A HN 0.396 nan 8.150 nan 0.000 0.445 62 R N -1.739 118.618 120.500 -0.239 0.000 2.127 62 R HA -0.164 4.176 4.340 0.000 0.000 0.238 62 R C 1.396 177.537 176.300 -0.265 0.000 1.134 62 R CA 1.598 57.442 56.100 -0.426 0.000 0.975 62 R CB -0.493 29.188 30.300 -1.031 0.000 0.865 62 R HN 0.675 nan 8.270 nan 0.000 0.447 63 Y N -0.269 120.016 120.300 -0.024 0.000 2.680 63 Y HA -0.038 4.512 4.550 -0.000 0.000 0.303 63 Y C 0.907 176.811 175.900 0.008 0.000 1.166 63 Y CA 0.458 58.579 58.100 0.035 0.000 1.344 63 Y CB 0.215 38.668 38.460 -0.012 0.000 1.002 63 Y HN -0.028 nan 8.280 nan 0.000 0.537 64 L N -1.593 119.685 121.223 0.090 0.000 3.229 64 L HA 0.219 4.559 4.340 0.000 0.000 0.286 64 L C 1.147 178.052 176.870 0.058 0.000 1.239 64 L CA -0.189 54.698 54.840 0.078 0.000 1.035 64 L CB 0.077 42.191 42.059 0.091 0.000 1.408 64 L HN -0.015 nan 8.230 nan 0.000 0.593 65 S N -0.389 115.336 115.700 0.042 0.000 3.473 65 S HA -0.215 4.255 4.470 0.000 0.000 0.339 65 S C 1.305 175.914 174.600 0.015 0.000 1.148 65 S CA 1.128 59.343 58.200 0.026 0.000 0.969 65 S CB -0.952 62.264 63.200 0.027 0.000 0.936 65 S HN 0.457 nan 8.310 nan 0.000 0.530 66 L N -0.925 120.308 121.223 0.016 0.000 2.307 66 L HA 0.331 4.671 4.340 0.000 0.000 0.211 66 L C 0.824 177.691 176.870 -0.004 0.000 1.099 66 L CA 0.711 55.564 54.840 0.022 0.000 0.816 66 L CB -0.025 42.070 42.059 0.060 0.000 0.952 66 L HN 0.331 nan 8.230 nan 0.000 0.455 67 L N 0.263 121.463 121.223 -0.040 0.000 2.388 67 L HA 0.485 4.825 4.340 0.000 0.000 0.264 67 L C -2.552 174.259 176.870 -0.098 0.000 0.998 67 L CA -1.764 53.035 54.840 -0.069 0.000 0.817 67 L CB 2.498 44.501 42.059 -0.094 0.000 1.338 67 L HN -0.241 nan 8.230 nan 0.000 0.414 68 P HA 0.169 nan 4.420 nan 0.000 0.288 68 P C -0.296 176.969 177.300 -0.058 0.000 1.267 68 P CA -0.335 62.748 63.100 -0.028 0.000 0.815 68 P CB 1.104 32.803 31.700 -0.003 0.000 0.989 69 Y N 1.069 121.323 120.300 -0.076 0.000 2.373 69 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 69 Y C 1.660 177.539 175.900 -0.035 0.000 1.129 69 Y CA 1.626 59.682 58.100 -0.073 0.000 1.226 69 Y CB 0.085 38.496 38.460 -0.081 0.000 1.000 69 Y HN 0.438 nan 8.280 nan 0.000 0.549 70 T N -5.400 109.230 114.554 0.128 0.000 2.762 70 T HA 0.286 4.636 4.350 0.000 0.000 0.301 70 T C -0.116 174.621 174.700 0.062 0.000 1.299 70 T CA -0.704 61.446 62.100 0.083 0.000 1.005 70 T CB 1.628 70.552 68.868 0.095 0.000 1.377 70 T HN -0.194 nan 8.240 nan 0.000 0.504 71 D N -0.507 119.924 120.400 0.052 0.000 2.201 71 D HA 0.038 4.678 4.640 0.000 0.000 0.209 71 D C 2.382 178.721 176.300 0.064 0.000 0.961 71 D CA 0.294 54.320 54.000 0.044 0.000 0.861 71 D CB 0.169 40.987 40.800 0.031 0.000 0.997 71 D HN 0.514 nan 8.370 nan 0.000 0.486 72 R N 0.253 120.797 120.500 0.073 0.000 2.152 72 R HA -0.074 4.266 4.340 0.000 0.000 0.232 72 R C 0.332 176.739 176.300 0.179 0.000 1.117 72 R CA 1.410 57.562 56.100 0.086 0.000 0.981 72 R CB -0.605 29.730 30.300 0.057 0.000 0.870 72 R HN 0.386 nan 8.270 nan 0.000 0.451 73 H N 0.000 119.081 119.070 0.019 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.059 56.048 0.018 0.000 1.023 73 H CB 0.000 29.767 29.762 0.007 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496