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 2pxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.945 175.800 0.241 0.000 0.967 1 F CA 0.000 58.095 58.000 0.158 0.000 1.383 1 F CB 0.000 39.090 39.000 0.149 0.000 1.145 2 D N 2.741 123.017 120.400 -0.207 0.000 2.451 2 D HA 0.242 4.882 4.640 -0.000 0.000 0.259 2 D C 1.258 177.250 176.300 -0.514 0.000 1.201 2 D CA -0.483 53.352 54.000 -0.274 0.000 1.028 2 D CB 0.742 41.443 40.800 -0.165 0.000 1.095 2 D HN 0.462 nan 8.370 nan 0.000 0.539 3 L N -0.270 120.648 121.223 -0.509 0.000 2.265 3 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 3 L C 1.917 178.676 176.870 -0.184 0.000 1.117 3 L CA 0.747 55.348 54.840 -0.398 0.000 0.782 3 L CB -0.676 41.156 42.059 -0.377 0.000 0.914 3 L HN 0.390 nan 8.230 nan 0.000 0.441 4 N N 0.454 119.047 118.700 -0.178 0.000 2.069 4 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 4 N C 1.312 176.776 175.510 -0.075 0.000 1.031 4 N CA 1.757 54.747 53.050 -0.100 0.000 0.852 4 N CB -0.290 38.149 38.487 -0.081 0.000 1.018 4 N HN 0.466 nan 8.380 nan 0.000 0.423 5 D N 0.847 121.177 120.400 -0.116 0.000 2.077 5 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 5 D C 1.785 178.126 176.300 0.068 0.000 0.989 5 D CA 0.552 54.547 54.000 -0.008 0.000 0.831 5 D CB -0.915 39.911 40.800 0.044 0.000 0.979 5 D HN 0.160 nan 8.370 nan 0.000 0.449 6 F N 1.503 121.327 119.950 -0.209 0.000 2.214 6 F HA -0.229 4.298 4.527 -0.000 0.000 0.302 6 F C 2.041 177.882 175.800 0.068 0.000 1.063 6 F CA 0.750 58.808 58.000 0.097 0.000 1.319 6 F CB -0.129 38.907 39.000 0.060 0.000 1.046 6 F HN -0.100 nan 8.300 nan 0.000 0.505 7 L N 0.463 121.660 121.223 -0.043 0.000 2.023 7 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 7 L C 2.354 179.157 176.870 -0.112 0.000 1.073 7 L CA 1.740 56.516 54.840 -0.105 0.000 0.745 7 L CB -1.129 40.904 42.059 -0.044 0.000 0.900 7 L HN 0.000 nan 8.230 nan 0.000 0.435 8 E N 0.275 120.445 120.200 -0.051 0.000 2.065 8 E HA -0.231 4.119 4.350 -0.000 0.000 0.201 8 E C 1.171 177.740 176.600 -0.051 0.000 1.016 8 E CA 1.009 57.391 56.400 -0.030 0.000 0.818 8 E CB -0.475 29.231 29.700 0.010 0.000 0.749 8 E HN 0.677 nan 8.360 nan 0.000 0.453 24 V N 1.536 121.453 119.914 0.005 0.000 3.406 24 V HA 0.584 4.704 4.120 -0.000 0.000 0.263 24 V C 2.682 178.782 176.094 0.010 0.000 1.172 24 V CA 1.932 64.239 62.300 0.011 0.000 1.140 24 V CB -0.226 31.607 31.823 0.016 0.000 0.784 24 V HN 0.968 nan 8.190 nan 0.000 0.467 25 L N -0.815 120.407 121.223 -0.002 0.000 2.102 25 L HA 0.396 4.736 4.340 -0.000 0.000 0.202 25 L C 2.780 179.642 176.870 -0.014 0.000 1.076 25 L CA 1.989 56.820 54.840 -0.015 0.000 0.761 25 L CB -1.374 40.667 42.059 -0.030 0.000 0.921 25 L HN 0.649 nan 8.230 nan 0.000 0.444 26 V N 0.262 120.169 119.914 -0.010 0.000 3.140 26 V HA 0.219 4.339 4.120 -0.000 0.000 0.269 26 V C 1.866 177.959 176.094 -0.002 0.000 1.149 26 V CA 2.328 64.623 62.300 -0.009 0.000 1.162 26 V CB -1.822 29.997 31.823 -0.006 0.000 0.756 26 V HN 0.958 nan 8.190 nan 0.000 0.523 30 A N 1.716 124.537 122.820 0.001 0.000 1.948 30 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 30 A C 2.104 179.692 177.584 0.005 0.000 1.177 30 A CA 1.565 53.603 52.037 0.002 0.000 0.636 30 A CB -0.708 18.294 19.000 0.003 0.000 0.815 30 A HN 0.270 nan 8.150 nan 0.000 0.449 31 I N -0.512 120.067 120.570 0.014 0.000 2.315 31 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 31 I C 2.157 178.281 176.117 0.011 0.000 1.117 31 I CA 1.210 62.521 61.300 0.018 0.000 1.404 31 I CB -0.161 37.859 38.000 0.035 0.000 1.071 31 I HN 0.348 nan 8.210 nan 0.000 0.419 32 I N 0.394 120.972 120.570 0.014 0.000 2.500 32 I HA -0.183 3.987 4.170 -0.000 0.000 0.252 32 I C 1.490 177.599 176.117 -0.014 0.000 1.142 32 I CA 0.710 62.010 61.300 -0.000 0.000 1.451 32 I CB -0.499 37.507 38.000 0.010 0.000 1.093 32 I HN 0.240 nan 8.210 nan 0.000 0.430 33 N N 0.924 119.618 118.700 -0.010 0.000 2.635 33 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 33 N C 0.520 176.022 175.510 -0.013 0.000 1.155 33 N CA 0.424 53.466 53.050 -0.014 0.000 0.927 33 N CB -0.016 38.464 38.487 -0.011 0.000 0.976 33 N HN 0.194 nan 8.380 nan 0.000 0.448 39 E N 1.968 122.132 120.200 -0.060 0.000 2.048 39 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 39 E C 1.642 178.169 176.600 -0.121 0.000 1.021 39 E CA 1.741 58.094 56.400 -0.078 0.000 0.825 39 E CB -0.094 29.565 29.700 -0.067 0.000 0.756 39 E HN 0.170 nan 8.360 nan 0.000 0.454 40 R N 0.136 120.563 120.500 -0.123 0.000 2.249 40 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 40 R C 2.017 178.210 176.300 -0.178 0.000 1.121 40 R CA 0.910 56.909 56.100 -0.168 0.000 0.997 40 R CB -0.142 30.084 30.300 -0.125 0.000 0.867 40 R HN 0.149 nan 8.270 nan 0.000 0.465 41 A N 0.842 123.589 122.820 -0.122 0.000 1.924 41 A HA 0.022 4.342 4.320 -0.000 0.000 0.211 41 A C 1.154 178.688 177.584 -0.082 0.000 1.198 41 A CA 0.426 52.406 52.037 -0.095 0.000 0.657 41 A CB 0.372 19.337 19.000 -0.059 0.000 0.852 41 A HN 0.096 nan 8.150 nan 0.000 0.454 42 K N 0.046 120.400 120.400 -0.075 0.000 2.753 42 K HA 0.333 4.653 4.320 -0.000 0.000 0.185 42 K C -2.523 174.042 176.600 -0.058 0.000 1.071 42 K CA -1.715 54.544 56.287 -0.046 0.000 0.999 42 K CB 1.177 33.663 32.500 -0.023 0.000 1.244 42 K HN -0.034 nan 8.250 nan 0.000 0.594 43 P HA -0.271 nan 4.420 nan 0.000 0.217 43 P C 0.917 178.201 177.300 -0.026 0.000 1.151 43 P CA 1.246 64.284 63.100 -0.103 0.000 0.849 43 P CB 0.216 31.792 31.700 -0.207 0.000 0.787 44 E N 0.870 121.078 120.200 0.013 0.000 2.147 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 44 E C 1.974 178.577 176.600 0.005 0.000 1.005 44 E CA 1.681 58.095 56.400 0.023 0.000 0.810 44 E CB -1.649 28.069 29.700 0.029 0.000 0.736 44 E HN 0.420 nan 8.360 nan 0.000 0.460 45 I N -0.439 120.128 120.570 -0.006 0.000 2.530 45 I HA -0.070 4.100 4.170 -0.000 0.000 0.257 45 I C 1.267 177.377 176.117 -0.013 0.000 1.179 45 I CA 0.561 61.855 61.300 -0.010 0.000 1.440 45 I CB -0.536 37.455 38.000 -0.016 0.000 1.087 45 I HN -0.141 nan 8.210 nan 0.000 0.440 46 I N 3.949 124.508 120.570 -0.018 0.000 2.576 46 I HA 0.080 4.250 4.170 -0.000 0.000 0.288 46 I C 0.398 176.511 176.117 -0.007 0.000 1.126 46 I CA 0.400 61.689 61.300 -0.018 0.000 1.362 46 I CB -0.165 37.817 38.000 -0.030 0.000 1.419 46 I HN 0.249 nan 8.210 nan 0.000 0.533 47 K N 4.435 124.832 120.400 -0.006 0.000 2.082 47 K HA 0.508 4.828 4.320 -0.000 0.000 0.246 47 K C 1.150 177.749 176.600 -0.002 0.000 1.061 47 K CA -0.451 55.835 56.287 -0.002 0.000 0.952 47 K CB -0.366 32.133 32.500 -0.001 0.000 1.513 47 K HN 0.454 nan 8.250 nan 0.000 0.631 48 G N 0.901 109.701 108.800 -0.000 0.000 2.957 48 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.207 48 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.207 48 G C 1.482 176.381 174.900 -0.001 0.000 1.389 48 G CA 2.115 47.216 45.100 0.000 0.000 0.796 48 G HN 0.508 nan 8.290 nan 0.000 0.704 49 S N 0.084 115.783 115.700 -0.002 0.000 2.408 49 S HA -0.304 4.166 4.470 -0.000 0.000 0.241 49 S C 2.485 177.082 174.600 -0.005 0.000 1.080 49 S CA 2.358 60.556 58.200 -0.003 0.000 1.109 49 S CB -0.330 62.868 63.200 -0.003 0.000 0.966 49 S HN 0.498 nan 8.310 nan 0.000 0.449 50 R N 0.436 120.932 120.500 -0.006 0.000 2.073 50 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 50 R C 2.630 178.925 176.300 -0.008 0.000 1.134 50 R CA 1.733 57.828 56.100 -0.009 0.000 0.952 50 R CB -0.286 30.006 30.300 -0.013 0.000 0.850 50 R HN 0.429 nan 8.270 nan 0.000 0.433 51 K N 0.269 120.665 120.400 -0.006 0.000 2.044 51 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 51 K C 2.133 178.732 176.600 -0.001 0.000 1.049 51 K CA 1.555 57.840 56.287 -0.003 0.000 0.927 51 K CB -0.131 32.369 32.500 0.000 0.000 0.713 51 K HN 0.164 nan 8.250 nan 0.000 0.443 52 R N 0.379 120.879 120.500 -0.001 0.000 2.105 52 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 52 R C 2.421 178.720 176.300 -0.001 0.000 1.135 52 R CA 1.194 57.293 56.100 -0.000 0.000 0.967 52 R CB -0.338 29.961 30.300 -0.000 0.000 0.861 52 R HN 0.264 nan 8.270 nan 0.000 0.442 53 R N 1.088 121.586 120.500 -0.004 0.000 2.066 53 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 53 R C 2.331 178.628 176.300 -0.005 0.000 1.131 53 R CA 1.223 57.320 56.100 -0.005 0.000 0.955 53 R CB -0.196 30.100 30.300 -0.007 0.000 0.851 53 R HN 0.141 nan 8.270 nan 0.000 0.432 54 I N 0.884 121.451 120.570 -0.006 0.000 2.099 54 I HA -0.300 3.870 4.170 -0.000 0.000 0.239 54 I C 2.662 178.779 176.117 -0.000 0.000 1.066 54 I CA 1.446 62.743 61.300 -0.005 0.000 1.324 54 I CB -0.589 37.407 38.000 -0.007 0.000 1.037 54 I HN 0.294 nan 8.210 nan 0.000 0.401 55 A N 0.997 123.818 122.820 0.002 0.000 1.852 55 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 55 A C 2.532 180.118 177.584 0.004 0.000 1.215 55 A CA 2.565 54.606 52.037 0.005 0.000 0.641 55 A CB -1.293 17.711 19.000 0.006 0.000 0.838 55 A HN 0.476 nan 8.150 nan 0.000 0.450 56 A N -0.979 121.842 122.820 0.002 0.000 2.032 56 A HA 0.067 4.387 4.320 -0.000 0.000 0.221 56 A C 2.276 179.860 177.584 0.000 0.000 1.165 56 A CA 2.020 54.058 52.037 0.001 0.000 0.645 56 A CB -1.270 17.730 19.000 0.000 0.000 0.807 56 A HN 0.942 nan 8.150 nan 0.000 0.453 57 G N -0.853 107.947 108.800 -0.001 0.000 2.572 57 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 57 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 57 G C 1.029 175.929 174.900 -0.001 0.000 1.133 57 G CA 1.214 46.313 45.100 -0.002 0.000 0.791 57 G HN 1.039 nan 8.290 nan 0.000 0.538 58 S N -0.438 115.263 115.700 0.001 0.000 2.668 58 S HA 0.542 5.012 4.470 -0.000 0.000 0.244 58 S C 0.926 175.529 174.600 0.004 0.000 1.140 58 S CA 0.354 58.556 58.200 0.003 0.000 1.134 58 S CB 0.203 63.406 63.200 0.005 0.000 0.954 58 S HN 1.248 nan 8.310 nan 0.000 0.490 62 V N 1.180 121.100 119.914 0.010 0.000 2.490 62 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 62 V C 2.035 178.138 176.094 0.015 0.000 1.061 62 V CA 2.439 64.745 62.300 0.011 0.000 1.064 62 V CB -0.703 31.125 31.823 0.009 0.000 0.670 62 V HN 0.787 nan 8.190 nan 0.000 0.461 63 Q N 0.149 119.958 119.800 0.015 0.000 2.096 63 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 63 Q C 1.711 177.725 176.000 0.023 0.000 0.982 63 Q CA 2.139 57.953 55.803 0.018 0.000 0.850 63 Q CB -0.633 28.114 28.738 0.016 0.000 0.901 63 Q HN 0.562 nan 8.270 nan 0.000 0.422 64 D N 0.973 121.387 120.400 0.023 0.000 2.104 64 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 64 D C 2.202 178.524 176.300 0.037 0.000 0.994 64 D CA 1.793 55.811 54.000 0.030 0.000 0.830 64 D CB -0.035 40.781 40.800 0.026 0.000 0.959 64 D HN 0.193 nan 8.370 nan 0.000 0.452 65 V N 2.062 121.994 119.914 0.029 0.000 2.261 65 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 65 V C 2.219 178.333 176.094 0.034 0.000 1.047 65 V CA 1.427 63.745 62.300 0.030 0.000 1.015 65 V CB -0.577 31.257 31.823 0.018 0.000 0.642 65 V HN 0.171 nan 8.190 nan 0.000 0.446 66 N N 0.298 119.015 118.700 0.028 0.000 2.137 66 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 66 N C 2.118 177.651 175.510 0.037 0.000 1.017 66 N CA 2.293 55.360 53.050 0.028 0.000 0.859 66 N CB -0.244 38.257 38.487 0.022 0.000 1.002 66 N HN 0.635 nan 8.380 nan 0.000 0.428 67 R N 1.918 122.443 120.500 0.042 0.000 2.070 67 R HA -0.023 4.317 4.340 -0.000 0.000 0.233 67 R C 2.253 178.597 176.300 0.073 0.000 1.137 67 R CA 1.147 57.277 56.100 0.051 0.000 0.945 67 R CB -1.501 28.829 30.300 0.051 0.000 0.845 67 R HN 0.161 nan 8.270 nan 0.000 0.430 68 L N 0.866 122.143 121.223 0.089 0.000 1.990 68 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 68 L C 2.453 179.385 176.870 0.102 0.000 1.072 68 L CA 2.163 57.085 54.840 0.137 0.000 0.755 68 L CB -1.031 41.112 42.059 0.140 0.000 0.889 68 L HN 0.495 nan 8.230 nan 0.000 0.432 69 L N -0.134 121.133 121.223 0.073 0.000 2.127 69 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 69 L C 2.585 179.507 176.870 0.086 0.000 1.089 69 L CA 1.388 56.279 54.840 0.085 0.000 0.757 69 L CB -0.524 41.570 42.059 0.058 0.000 0.899 69 L HN 0.274 nan 8.230 nan 0.000 0.434 70 K N 0.303 120.734 120.400 0.052 0.000 2.057 70 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 70 K C 2.058 178.660 176.600 0.003 0.000 1.050 70 K CA 1.517 57.819 56.287 0.025 0.000 0.935 70 K CB -0.136 32.381 32.500 0.028 0.000 0.715 70 K HN 0.284 nan 8.250 nan 0.000 0.439 71 Q N -0.830 118.991 119.800 0.034 0.000 2.050 71 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 71 Q C 2.029 177.951 176.000 -0.131 0.000 0.980 71 Q CA 1.830 57.657 55.803 0.040 0.000 0.840 71 Q CB -0.384 28.477 28.738 0.205 0.000 0.898 71 Q HN 0.395 nan 8.270 nan 0.000 0.424 72 F N 2.227 121.901 119.950 -0.460 0.000 2.095 72 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 72 F C 1.761 177.409 175.800 -0.255 0.000 1.104 72 F CA 2.066 59.645 58.000 -0.702 0.000 1.232 72 F CB -0.468 38.144 39.000 -0.648 0.000 0.987 72 F HN 0.062 nan 8.300 nan 0.000 0.475 73 D N 0.426 120.561 120.400 -0.441 0.000 2.103 73 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 73 D C 0.815 176.893 176.300 -0.371 0.000 0.997 73 D CA 1.579 55.313 54.000 -0.444 0.000 0.833 73 D CB -0.514 40.199 40.800 -0.146 0.000 0.961 73 D HN 0.292 nan 8.370 nan 0.000 0.447 81 K N 0.000 120.368 120.400 -0.053 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 81 K CB 0.000 32.471 32.500 -0.048 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000