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 1n8r_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 1.337 121.734 120.400 -0.005 0.000 2.339 2 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 2 K C -0.008 176.589 176.600 -0.004 0.000 0.986 2 K CA -0.684 55.599 56.287 -0.006 0.000 0.866 2 K CB 2.161 34.659 32.500 -0.004 0.000 1.103 2 K HN 0.803 nan 8.250 nan 0.000 0.441 3 K N 0.460 120.857 120.400 -0.006 0.000 2.143 3 K HA 0.351 4.671 4.320 -0.000 0.000 0.272 3 K C 0.153 176.750 176.600 -0.003 0.000 1.001 3 K CA -0.463 55.821 56.287 -0.004 0.000 0.915 3 K CB 1.130 33.627 32.500 -0.006 0.000 1.047 3 K HN 0.501 nan 8.250 nan 0.000 0.458 4 S N 1.618 117.317 115.700 -0.002 0.000 2.686 4 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 4 S C 1.041 175.640 174.600 -0.001 0.000 1.194 4 S CA -0.681 57.518 58.200 -0.001 0.000 0.990 4 S CB 1.409 64.609 63.200 -0.000 0.000 1.029 4 S HN 0.848 nan 8.310 nan 0.000 0.560 5 K N 0.193 120.592 120.400 -0.001 0.000 2.026 5 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 5 K C 2.270 178.871 176.600 0.001 0.000 1.048 5 K CA 1.289 57.575 56.287 -0.000 0.000 0.929 5 K CB -0.914 31.586 32.500 -0.000 0.000 0.713 5 K HN 0.714 nan 8.250 nan 0.000 0.439 6 A N 0.523 123.344 122.820 0.001 0.000 1.858 6 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 6 A C 2.227 179.812 177.584 0.003 0.000 1.190 6 A CA 2.303 54.342 52.037 0.003 0.000 0.617 6 A CB -1.221 17.780 19.000 0.003 0.000 0.827 6 A HN 0.433 nan 8.150 nan 0.000 0.443 7 T N -0.436 114.119 114.554 0.002 0.000 2.699 7 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 7 T C 1.976 176.677 174.700 0.002 0.000 1.036 7 T CA 1.948 64.050 62.100 0.003 0.000 1.147 7 T CB -0.219 68.650 68.868 0.002 0.000 0.862 7 T HN 0.619 nan 8.240 nan 0.000 0.446 8 K N 0.764 121.164 120.400 0.000 0.000 2.147 8 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 8 K C 2.207 178.808 176.600 0.001 0.000 1.049 8 K CA 1.191 57.477 56.287 -0.001 0.000 0.936 8 K CB 0.021 32.520 32.500 -0.003 0.000 0.722 8 K HN 0.240 nan 8.250 nan 0.000 0.446 9 K N 0.080 120.481 120.400 0.003 0.000 2.057 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 9 K C 2.259 178.863 176.600 0.006 0.000 1.050 9 K CA 1.369 57.659 56.287 0.004 0.000 0.935 9 K CB -0.060 32.443 32.500 0.005 0.000 0.715 9 K HN 0.109 nan 8.250 nan 0.000 0.439 10 R N 0.814 121.318 120.500 0.007 0.000 2.073 10 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 10 R C 2.369 178.675 176.300 0.010 0.000 1.134 10 R CA 1.235 57.340 56.100 0.009 0.000 0.952 10 R CB -0.435 29.870 30.300 0.009 0.000 0.850 10 R HN 0.162 nan 8.270 nan 0.000 0.433 11 L N 0.125 121.353 121.223 0.008 0.000 2.083 11 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 11 L C 2.676 179.552 176.870 0.009 0.000 1.083 11 L CA 1.116 55.961 54.840 0.009 0.000 0.752 11 L CB -0.624 41.438 42.059 0.004 0.000 0.899 11 L HN 0.281 nan 8.230 nan 0.000 0.433 12 A N 0.293 123.117 122.820 0.007 0.000 1.877 12 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 12 A C 2.408 179.999 177.584 0.012 0.000 1.186 12 A CA 2.074 54.115 52.037 0.007 0.000 0.620 12 A CB -0.464 18.539 19.000 0.005 0.000 0.822 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 K N -0.340 120.068 120.400 0.013 0.000 2.026 13 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 13 K C 1.915 178.527 176.600 0.019 0.000 1.048 13 K CA 1.467 57.763 56.287 0.016 0.000 0.929 13 K CB -0.354 32.155 32.500 0.015 0.000 0.713 13 K HN 0.457 nan 8.250 nan 0.000 0.439 14 L N 0.918 122.153 121.223 0.020 0.000 2.127 14 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 14 L C 2.225 179.112 176.870 0.029 0.000 1.089 14 L CA 1.642 56.497 54.840 0.025 0.000 0.757 14 L CB -0.472 41.602 42.059 0.026 0.000 0.899 14 L HN 0.390 nan 8.230 nan 0.000 0.434 15 D N -0.208 120.207 120.400 0.025 0.000 2.123 15 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 15 D C 1.934 178.251 176.300 0.028 0.000 0.976 15 D CA 1.339 55.356 54.000 0.029 0.000 0.831 15 D CB -0.044 40.768 40.800 0.019 0.000 0.974 15 D HN 0.219 nan 8.370 nan 0.000 0.469 16 N N -0.643 118.071 118.700 0.024 0.000 2.120 16 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 16 N C 1.655 177.179 175.510 0.024 0.000 1.024 16 N CA 0.660 53.724 53.050 0.023 0.000 0.852 16 N CB 0.018 38.518 38.487 0.022 0.000 1.003 16 N HN 0.282 nan 8.380 nan 0.000 0.424 17 Q N 0.097 119.911 119.800 0.023 0.000 2.437 17 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 17 Q C 0.780 176.792 176.000 0.021 0.000 0.972 17 Q CA 0.563 56.378 55.803 0.020 0.000 0.903 17 Q CB -0.204 28.547 28.738 0.022 0.000 0.967 17 Q HN 0.433 nan 8.270 nan 0.000 0.486 18 N N 0.986 119.703 118.700 0.028 0.000 2.421 18 N HA -0.021 4.719 4.740 -0.000 0.000 0.201 18 N C -0.277 175.251 175.510 0.029 0.000 1.198 18 N CA -0.354 52.717 53.050 0.035 0.000 0.838 18 N CB 0.417 38.936 38.487 0.053 0.000 1.011 18 N HN 0.131 nan 8.380 nan 0.000 0.463 19 S N -0.487 115.224 115.700 0.018 0.000 2.707 19 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 19 S C 0.047 174.643 174.600 -0.007 0.000 1.179 19 S CA -0.855 57.353 58.200 0.013 0.000 0.992 19 S CB 2.158 65.367 63.200 0.016 0.000 1.030 19 S HN 0.229 nan 8.310 nan 0.000 0.554 20 R N 0.117 120.608 120.500 -0.014 0.000 2.500 20 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 20 R C -1.007 175.255 176.300 -0.062 0.000 1.026 20 R CA -0.761 55.315 56.100 -0.040 0.000 1.058 20 R CB 0.816 31.096 30.300 -0.034 0.000 1.078 20 R HN 0.617 nan 8.270 nan 0.000 0.509 21 V N 5.954 125.810 119.914 -0.097 0.000 2.475 21 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 21 V C -1.645 174.349 176.094 -0.166 0.000 1.003 21 V CA -0.874 61.338 62.300 -0.147 0.000 1.120 21 V CB 0.089 31.813 31.823 -0.165 0.000 0.937 21 V HN 0.826 nan 8.190 nan 0.000 0.476 22 P HA 0.052 nan 4.420 nan 0.000 0.265 22 P C 0.788 177.934 177.300 -0.257 0.000 1.193 22 P CA 0.257 63.239 63.100 -0.197 0.000 0.765 22 P CB 0.982 32.568 31.700 -0.189 0.000 0.823 23 A N 5.722 128.504 122.820 -0.063 0.000 1.915 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 23 A C 2.019 179.604 177.584 0.002 0.000 1.198 23 A CA 2.080 54.108 52.037 -0.016 0.000 0.647 23 A CB -1.839 17.196 19.000 0.058 0.000 0.825 23 A HN 0.856 nan 8.150 nan 0.000 0.456 24 W N -0.092 121.207 121.300 -0.001 0.000 2.374 24 W HA -0.077 4.583 4.660 -0.000 0.000 0.288 24 W C 1.318 177.837 176.519 -0.000 0.000 1.218 24 W CA 1.346 58.691 57.345 -0.000 0.000 1.245 24 W CB -1.260 28.200 29.460 0.000 0.000 1.126 24 W HN 0.139 nan 8.180 nan 0.000 0.545 25 V N 2.273 121.728 119.914 -0.765 0.000 2.515 25 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 25 V C 2.768 178.701 176.094 -0.267 0.000 1.058 25 V CA 1.927 63.800 62.300 -0.710 0.000 1.064 25 V CB -0.716 30.582 31.823 -0.874 0.000 0.675 25 V HN 0.066 nan 8.190 nan 0.000 0.461 26 M N -0.495 118.993 119.600 -0.186 0.000 2.086 26 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 26 M C 2.197 178.478 176.300 -0.032 0.000 1.067 26 M CA 1.911 57.157 55.300 -0.091 0.000 1.116 26 M CB -1.111 31.450 32.600 -0.065 0.000 1.348 26 M HN 0.293 nan 8.290 nan 0.000 0.407 27 L N -0.440 120.790 121.223 0.011 0.000 2.072 27 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 27 L C 2.535 179.441 176.870 0.060 0.000 1.079 27 L CA 1.082 55.950 54.840 0.048 0.000 0.752 27 L CB -0.739 41.372 42.059 0.086 0.000 0.906 27 L HN 0.311 nan 8.230 nan 0.000 0.436 28 K N 0.268 120.722 120.400 0.089 0.000 2.283 28 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 28 K C 1.595 178.223 176.600 0.047 0.000 1.048 28 K CA 1.604 57.955 56.287 0.106 0.000 0.948 28 K CB 0.102 32.728 32.500 0.210 0.000 0.742 28 K HN 0.401 nan 8.250 nan 0.000 0.458 29 T N -2.519 112.038 114.554 0.004 0.000 3.085 29 T HA 0.098 4.448 4.350 -0.000 0.000 0.264 29 T C -0.118 174.579 174.700 -0.005 0.000 1.019 29 T CA -0.173 61.922 62.100 -0.009 0.000 0.910 29 T CB 0.118 68.962 68.868 -0.040 0.000 1.059 29 T HN 0.145 nan 8.240 nan 0.000 0.542 30 D N 2.112 122.514 120.400 0.003 0.000 2.792 30 D HA -0.160 4.480 4.640 -0.000 0.000 0.231 30 D C 0.222 176.519 176.300 -0.005 0.000 1.160 30 D CA 1.675 55.677 54.000 0.003 0.000 0.697 30 D CB -1.273 39.531 40.800 0.008 0.000 1.070 30 D HN 0.849 nan 8.370 nan 0.000 0.426 36 N N 2.255 120.736 118.700 -0.365 0.000 2.558 36 N HA 0.145 4.885 4.740 -0.000 0.000 0.242 36 N C -0.139 175.208 175.510 -0.272 0.000 0.979 36 N CA -0.165 52.723 53.050 -0.271 0.000 0.931 36 N CB 0.664 39.073 38.487 -0.129 0.000 1.122 36 N HN 0.612 nan 8.380 nan 0.000 0.508 37 H N 1.488 120.548 119.070 -0.016 0.000 2.563 37 H HA 0.120 4.676 4.556 0.000 0.000 0.272 37 H C 0.446 175.770 175.328 -0.006 0.000 1.005 37 H CA 0.810 56.850 56.048 -0.012 0.000 1.171 37 H CB 0.610 30.364 29.762 -0.013 0.000 1.351 37 H HN 0.392 nan 8.280 nan 0.000 0.602 38 K N 1.001 121.440 120.400 0.065 0.000 2.498 38 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 38 K C -0.091 176.527 176.600 0.031 0.000 1.033 38 K CA -0.223 56.093 56.287 0.048 0.000 1.138 38 K CB 0.676 33.201 32.500 0.042 0.000 0.860 38 K HN 0.193 nan 8.250 nan 0.000 0.490 39 R N 1.922 122.433 120.500 0.018 0.000 2.484 39 R HA 0.081 4.421 4.340 -0.000 0.000 0.293 39 R C 0.118 176.441 176.300 0.039 0.000 1.023 39 R CA 0.390 56.502 56.100 0.020 0.000 1.037 39 R CB 0.395 30.695 30.300 0.000 0.000 0.951 39 R HN 0.061 nan 8.270 nan 0.000 0.418 40 R N 2.374 122.909 120.500 0.060 0.000 2.502 40 R HA 0.144 4.484 4.340 -0.000 0.000 0.300 40 R C -1.292 175.083 176.300 0.125 0.000 0.984 40 R CA -0.800 55.344 56.100 0.075 0.000 0.882 40 R CB 0.953 31.289 30.300 0.060 0.000 1.180 40 R HN 0.597 nan 8.270 nan 0.000 0.444 41 H N 4.324 123.384 119.070 -0.016 0.000 2.481 41 H HA 0.110 4.666 4.556 -0.000 0.000 0.339 41 H C 0.899 176.205 175.328 -0.038 0.000 1.131 41 H CA -0.441 55.572 56.048 -0.057 0.000 1.301 41 H CB 0.673 30.322 29.762 -0.187 0.000 1.476 41 H HN 0.728 nan 8.280 nan 0.000 0.529 42 W N 4.312 125.312 121.300 -0.501 0.000 2.392 42 W HA -0.078 4.582 4.660 -0.000 0.000 0.279 42 W C 1.124 177.470 176.519 -0.289 0.000 1.225 42 W CA 0.684 57.825 57.345 -0.341 0.000 1.233 42 W CB -0.280 28.992 29.460 -0.312 0.000 1.122 42 W HN 0.555 nan 8.180 nan 0.000 0.561 43 R N 0.197 119.991 120.500 -1.176 0.000 2.087 43 R HA 0.048 4.388 4.340 -0.000 0.000 0.216 43 R C 2.658 178.788 176.300 -0.284 0.000 1.114 43 R CA 0.249 55.878 56.100 -0.785 0.000 1.002 43 R CB -0.144 29.371 30.300 -1.309 0.000 0.903 43 R HN -0.231 nan 8.270 nan 0.000 0.445 44 R N 0.701 121.128 120.500 -0.121 0.000 2.115 44 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 44 R C 0.251 176.533 176.300 -0.031 0.000 1.100 44 R CA 0.717 56.790 56.100 -0.044 0.000 0.980 44 R CB -0.406 29.885 30.300 -0.016 0.000 0.875 44 R HN 0.284 nan 8.270 nan 0.000 0.445 45 N N 0.411 119.098 118.700 -0.022 0.000 2.563 45 N HA 0.119 4.859 4.740 -0.000 0.000 0.288 45 N C -0.981 174.531 175.510 0.004 0.000 1.246 45 N CA -0.376 52.675 53.050 0.000 0.000 0.946 45 N CB 1.438 39.939 38.487 0.022 0.000 1.213 45 N HN -0.035 nan 8.380 nan 0.000 0.578 46 D N 0.020 120.429 120.400 0.015 0.000 2.879 46 D HA 0.214 4.854 4.640 -0.000 0.000 0.236 46 D C -0.603 175.711 176.300 0.024 0.000 1.171 46 D CA -0.249 53.764 54.000 0.021 0.000 0.868 46 D CB 2.021 42.831 40.800 0.016 0.000 1.598 46 D HN 0.529 nan 8.370 nan 0.000 0.497 47 T N 0.783 115.355 114.554 0.029 0.000 2.849 47 T HA 0.387 4.737 4.350 -0.000 0.000 0.276 47 T C 0.292 175.004 174.700 0.020 0.000 0.971 47 T CA -0.573 61.543 62.100 0.026 0.000 0.949 47 T CB 1.406 70.292 68.868 0.029 0.000 1.093 47 T HN 0.187 nan 8.240 nan 0.000 0.545 48 D N 0.077 120.487 120.400 0.018 0.000 2.451 48 D HA 0.564 5.204 4.640 -0.000 0.000 0.259 48 D C 0.198 176.506 176.300 0.013 0.000 1.201 48 D CA 0.023 54.032 54.000 0.014 0.000 1.028 48 D CB 0.342 41.149 40.800 0.012 0.000 1.095 48 D HN 0.868 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.206 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440