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 3gym_1_J DATA FIRST_RESID 2 DATA SEQUENCE PDFcLEPPYT GPcKARIIRY FYNAKAGLcQ TFVYGGcRAK RNNFKSAEDc DATA SEQUENCE MRTc 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.024 177.300 -0.461 0.000 1.155 2 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 2 P CB 0.000 31.545 31.700 -0.258 0.000 0.726 3 D N -2.066 118.115 120.400 -0.364 0.000 4.719 3 D HA -0.142 4.498 4.640 -0.001 0.000 0.171 3 D C 0.967 177.147 176.300 -0.201 0.000 0.630 3 D CA 1.178 55.011 54.000 -0.277 0.000 1.506 3 D CB -1.857 38.791 40.800 -0.253 0.000 0.995 3 D HN 0.246 nan 8.370 nan 0.000 0.563 4 F N 1.341 121.314 119.950 0.038 0.000 2.529 4 F HA 0.104 4.630 4.527 -0.000 0.000 0.297 4 F C 2.183 178.038 175.800 0.092 0.000 1.114 4 F CA 0.792 58.818 58.000 0.042 0.000 1.467 4 F CB -1.057 37.955 39.000 0.020 0.000 1.096 4 F HN 0.148 nan 8.300 nan 0.000 0.586 5 c N 0.802 119.340 118.600 -0.103 0.000 2.443 5 c HA -0.059 4.511 4.570 -0.001 0.000 0.290 5 c C 2.368 176.609 174.090 0.251 0.000 1.476 5 c CA 0.381 56.797 56.329 0.145 0.000 1.772 5 c CB -1.598 40.858 42.510 -0.090 0.000 1.714 5 c HN 0.550 nan 8.230 nan 0.000 0.562 6 L N 0.693 122.011 121.223 0.159 0.000 2.477 6 L HA 0.134 4.473 4.340 -0.001 0.000 0.220 6 L C 1.421 178.365 176.870 0.124 0.000 1.106 6 L CA 0.762 55.684 54.840 0.138 0.000 0.851 6 L CB -0.737 41.369 42.059 0.080 0.000 0.994 6 L HN 0.497 nan 8.230 nan 0.000 0.462 7 E N 0.524 120.808 120.200 0.141 0.000 2.383 7 E HA 0.209 4.559 4.350 -0.001 0.000 0.264 7 E C -2.337 174.286 176.600 0.038 0.000 1.050 7 E CA -1.919 54.529 56.400 0.080 0.000 0.896 7 E CB 0.010 29.754 29.700 0.073 0.000 0.982 7 E HN 0.010 nan 8.360 nan 0.000 0.424 8 P HA 0.112 nan 4.420 nan 0.000 0.272 8 P C -2.376 174.728 177.300 -0.326 0.000 1.230 8 P CA -1.124 61.870 63.100 -0.177 0.000 0.788 8 P CB -0.219 31.404 31.700 -0.128 0.000 0.949 9 P HA -0.024 nan 4.420 nan 0.000 0.265 9 P C -1.263 175.750 177.300 -0.477 0.000 1.193 9 P CA 0.456 62.927 63.100 -1.049 0.000 0.765 9 P CB 0.115 30.727 31.700 -1.814 0.000 0.823 10 Y N 2.192 122.254 120.300 -0.396 0.000 2.356 10 Y HA 0.224 4.773 4.550 -0.001 0.000 0.334 10 Y C 1.296 177.320 175.900 0.207 0.000 0.958 10 Y CA -0.004 58.053 58.100 -0.071 0.000 1.196 10 Y CB 1.140 39.577 38.460 -0.038 0.000 1.137 10 Y HN 0.268 nan 8.280 nan 0.000 0.485 11 T N 3.852 118.307 114.554 -0.165 0.000 2.896 11 T HA 0.255 4.605 4.350 -0.001 0.000 0.263 11 T C 0.738 175.335 174.700 -0.172 0.000 1.050 11 T CA 1.222 63.334 62.100 0.021 0.000 1.140 11 T CB -0.716 68.135 68.868 -0.028 0.000 0.877 11 T HN 1.148 nan 8.240 nan 0.000 0.457 12 G N 1.379 109.741 108.800 -0.729 0.000 2.795 12 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.664 12 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.664 12 G C -2.231 172.538 174.900 -0.219 0.000 1.381 12 G CA -0.468 44.341 45.100 -0.485 0.000 0.853 12 G HN 0.169 nan 8.290 nan 0.000 0.545 13 P HA 0.168 nan 4.420 nan 0.000 0.222 13 P C 1.134 178.389 177.300 -0.076 0.000 1.153 13 P CA 0.866 63.931 63.100 -0.059 0.000 0.798 13 P CB 0.206 31.905 31.700 -0.002 0.000 0.796 14 c N 0.528 119.068 118.600 -0.100 0.000 2.595 14 c HA 0.198 4.767 4.570 -0.001 0.000 0.384 14 c C 1.380 175.389 174.090 -0.135 0.000 1.289 14 c CA -0.061 56.199 56.329 -0.115 0.000 2.372 14 c CB -0.245 42.180 42.510 -0.141 0.000 2.593 14 c HN 0.186 nan 8.230 nan 0.000 0.639 15 K N 1.016 121.350 120.400 -0.111 0.000 2.861 15 K HA 0.371 4.691 4.320 -0.001 0.000 0.210 15 K C 0.208 176.748 176.600 -0.101 0.000 1.112 15 K CA -0.070 56.157 56.287 -0.099 0.000 1.076 15 K CB 0.452 32.911 32.500 -0.069 0.000 0.853 15 K HN 0.745 nan 8.250 nan 0.000 0.463 16 A N 1.239 123.979 122.820 -0.134 0.000 2.272 16 A HA 0.350 4.670 4.320 -0.001 0.000 0.275 16 A C -0.226 177.284 177.584 -0.124 0.000 1.096 16 A CA -0.432 51.531 52.037 -0.122 0.000 0.822 16 A CB 0.418 19.334 19.000 -0.140 0.000 1.088 16 A HN 0.414 nan 8.150 nan 0.000 0.495 17 R N 1.274 121.718 120.500 -0.094 0.000 2.575 17 R HA 0.473 4.813 4.340 -0.001 0.000 0.281 17 R C -1.524 174.727 176.300 -0.082 0.000 1.272 17 R CA -0.108 55.941 56.100 -0.085 0.000 1.417 17 R CB -0.284 29.981 30.300 -0.059 0.000 1.121 17 R HN 0.655 nan 8.270 nan 0.000 0.583 18 I N 4.558 125.066 120.570 -0.102 0.000 2.321 18 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 18 I C 0.089 176.153 176.117 -0.089 0.000 0.998 18 I CA -0.844 60.417 61.300 -0.065 0.000 1.227 18 I CB 1.495 39.476 38.000 -0.031 0.000 1.368 18 I HN 0.318 nan 8.210 nan 0.000 0.466 19 I N 7.161 127.676 120.570 -0.091 0.000 2.416 19 I HA 0.321 4.490 4.170 -0.001 0.000 0.288 19 I C 0.431 176.440 176.117 -0.181 0.000 1.051 19 I CA 0.031 61.235 61.300 -0.161 0.000 1.375 19 I CB 0.330 38.257 38.000 -0.121 0.000 1.407 19 I HN 0.533 nan 8.210 nan 0.000 0.516 20 R N 5.018 125.299 120.500 -0.365 0.000 2.888 20 R HA 0.495 4.834 4.340 -0.001 0.000 0.264 20 R C -1.367 174.895 176.300 -0.063 0.000 1.045 20 R CA -0.913 55.054 56.100 -0.221 0.000 0.962 20 R CB 1.808 31.894 30.300 -0.357 0.000 1.210 20 R HN 0.306 nan 8.270 nan 0.000 0.479 21 Y N 0.660 121.163 120.300 0.338 0.000 2.387 21 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 21 Y C 0.120 176.472 175.900 0.753 0.000 1.067 21 Y CA -0.584 57.784 58.100 0.447 0.000 1.114 21 Y CB 1.377 39.985 38.460 0.246 0.000 1.208 21 Y HN 0.475 nan 8.280 nan 0.000 0.458 22 F N 0.740 121.064 119.950 0.623 0.000 2.599 22 F HA 0.560 5.087 4.527 -0.001 0.000 0.311 22 F C -1.884 174.125 175.800 0.348 0.000 1.076 22 F CA -1.867 56.415 58.000 0.470 0.000 0.937 22 F CB 0.897 39.944 39.000 0.078 0.000 1.282 22 F HN 0.385 nan 8.300 nan 0.000 0.460 23 Y N 3.182 123.626 120.300 0.238 0.000 2.336 23 Y HA 0.335 4.885 4.550 -0.001 0.000 0.335 23 Y C -0.189 175.767 175.900 0.094 0.000 1.046 23 Y CA -0.498 57.608 58.100 0.011 0.000 1.198 23 Y CB 0.500 39.001 38.460 0.067 0.000 1.182 23 Y HN 0.761 nan 8.280 nan 0.000 0.502 24 N N 5.054 123.387 118.700 -0.611 0.000 2.558 24 N HA 0.197 4.937 4.740 -0.001 0.000 0.233 24 N C 0.363 175.509 175.510 -0.607 0.000 1.038 24 N CA 0.451 53.310 53.050 -0.318 0.000 0.934 24 N CB 1.037 39.363 38.487 -0.269 0.000 1.175 24 N HN 0.885 nan 8.380 nan 0.000 0.512 25 A N 3.917 126.546 122.820 -0.317 0.000 2.015 25 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 25 A C 2.050 179.580 177.584 -0.090 0.000 1.163 25 A CA 1.103 53.044 52.037 -0.160 0.000 0.646 25 A CB -0.209 18.924 19.000 0.222 0.000 0.806 25 A HN 0.693 nan 8.150 nan 0.000 0.448 26 K N -0.299 120.061 120.400 -0.066 0.000 2.103 26 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 26 K C 1.896 178.457 176.600 -0.064 0.000 1.052 26 K CA 1.060 57.327 56.287 -0.034 0.000 0.945 26 K CB -0.229 32.266 32.500 -0.008 0.000 0.722 26 K HN 0.350 nan 8.250 nan 0.000 0.443 27 A N 0.359 123.107 122.820 -0.120 0.000 2.123 27 A HA 0.175 4.495 4.320 -0.001 0.000 0.214 27 A C 1.285 178.782 177.584 -0.144 0.000 1.152 27 A CA 0.829 52.795 52.037 -0.119 0.000 0.728 27 A CB -0.377 18.545 19.000 -0.129 0.000 0.814 27 A HN 0.511 nan 8.150 nan 0.000 0.464 28 G N -1.388 107.278 108.800 -0.223 0.000 2.246 28 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.273 28 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.273 28 G C -0.268 174.525 174.900 -0.180 0.000 1.055 28 G CA 0.698 45.706 45.100 -0.153 0.000 0.851 28 G HN 1.099 nan 8.290 nan 0.000 0.500 29 L N -0.984 119.993 121.223 -0.410 0.000 2.434 29 L HA 0.743 5.083 4.340 -0.001 0.000 0.260 29 L C -0.158 176.521 176.870 -0.317 0.000 0.983 29 L CA -0.788 53.902 54.840 -0.250 0.000 0.820 29 L CB 1.998 43.945 42.059 -0.187 0.000 1.361 29 L HN 0.177 nan 8.230 nan 0.000 0.410 30 c N 3.064 121.590 118.600 -0.124 0.000 2.281 30 c HA 0.640 5.210 4.570 -0.001 0.000 0.336 30 c C 0.070 174.122 174.090 -0.064 0.000 1.217 30 c CA -0.207 56.073 56.329 -0.082 0.000 1.730 30 c CB 0.148 42.650 42.510 -0.013 0.000 2.338 30 c HN 0.750 nan 8.230 nan 0.000 0.521 31 Q N 2.019 121.613 119.800 -0.343 0.000 2.301 31 Q HA 0.555 4.895 4.340 -0.001 0.000 0.267 31 Q C 0.096 176.003 176.000 -0.156 0.000 1.035 31 Q CA -0.107 55.486 55.803 -0.350 0.000 0.856 31 Q CB 1.467 29.759 28.738 -0.744 0.000 1.337 31 Q HN 0.755 nan 8.270 nan 0.000 0.450 32 T N 0.599 115.105 114.554 -0.080 0.000 2.856 32 T HA 0.661 5.011 4.350 -0.001 0.000 0.292 32 T C -0.340 174.527 174.700 0.279 0.000 0.980 32 T CA -0.554 61.465 62.100 -0.135 0.000 1.091 32 T CB 0.155 68.836 68.868 -0.311 0.000 0.936 32 T HN 0.436 nan 8.240 nan 0.000 0.503 33 F N 0.794 120.824 119.950 0.132 0.000 2.664 33 F HA 0.810 5.337 4.527 -0.001 0.000 0.329 33 F C -1.473 174.374 175.800 0.077 0.000 1.090 33 F CA -2.035 56.054 58.000 0.148 0.000 0.978 33 F CB 0.833 39.941 39.000 0.181 0.000 1.378 33 F HN 0.377 nan 8.300 nan 0.000 0.495 34 V N 3.023 122.920 119.914 -0.028 0.000 2.364 34 V HA 0.202 4.322 4.120 -0.001 0.000 0.272 34 V C -0.982 175.026 176.094 -0.144 0.000 1.036 34 V CA -0.525 61.687 62.300 -0.147 0.000 0.880 34 V CB 0.361 32.165 31.823 -0.032 0.000 0.991 34 V HN 0.734 nan 8.190 nan 0.000 0.460 35 Y N 3.652 123.679 120.300 -0.454 0.000 2.352 35 Y HA 0.618 5.167 4.550 -0.000 0.000 0.326 35 Y C 1.160 176.985 175.900 -0.125 0.000 1.166 35 Y CA -0.696 57.249 58.100 -0.259 0.000 1.182 35 Y CB 1.973 40.239 38.460 -0.324 0.000 1.216 35 Y HN 0.570 nan 8.280 nan 0.000 0.474 36 G N 1.388 109.839 108.800 -0.581 0.000 2.744 36 G HA2 0.323 4.282 3.960 -0.001 0.000 0.211 36 G HA3 0.323 4.282 3.960 -0.001 0.000 0.211 36 G C 0.880 175.393 174.900 -0.644 0.000 1.146 36 G CA 0.261 45.068 45.100 -0.488 0.000 0.787 36 G HN 1.616 nan 8.290 nan 0.000 0.534 37 G N -1.648 106.378 108.800 -1.290 0.000 2.192 37 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.193 37 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.193 37 G C 0.215 174.894 174.900 -0.369 0.000 0.999 37 G CA 0.213 44.872 45.100 -0.734 0.000 0.659 37 G HN 1.540 nan 8.290 nan 0.000 0.503 38 c N -2.720 115.697 118.600 -0.304 0.000 3.312 38 c HA 0.810 5.379 4.570 -0.001 0.000 0.332 38 c C 0.809 175.063 174.090 0.274 0.000 1.340 38 c CA -0.156 56.225 56.329 0.087 0.000 1.265 38 c CB 1.323 43.848 42.510 0.024 0.000 1.563 38 c HN 1.169 nan 8.230 nan 0.000 0.471 39 R N -0.679 119.976 120.500 0.258 0.000 3.875 39 R HA -0.142 4.198 4.340 -0.001 0.000 0.321 39 R C 0.540 177.051 176.300 0.352 0.000 1.196 39 R CA 0.929 57.188 56.100 0.264 0.000 0.868 39 R CB -2.209 28.265 30.300 0.290 0.000 1.333 39 R HN 1.727 nan 8.270 nan 0.000 0.522 40 A N 1.874 124.908 122.820 0.358 0.000 2.584 40 A HA 0.074 4.393 4.320 -0.001 0.000 0.239 40 A C 0.956 178.529 177.584 -0.017 0.000 1.043 40 A CA 0.565 52.665 52.037 0.105 0.000 0.756 40 A CB 0.374 19.196 19.000 -0.297 0.000 0.963 40 A HN 0.152 nan 8.150 nan 0.000 0.511 41 K N 1.814 122.185 120.400 -0.048 0.000 2.583 41 K HA 0.252 4.571 4.320 -0.001 0.000 0.266 41 K C 1.084 177.506 176.600 -0.297 0.000 1.037 41 K CA -0.388 55.787 56.287 -0.187 0.000 0.996 41 K CB 0.250 32.641 32.500 -0.181 0.000 1.307 41 K HN 0.721 nan 8.250 nan 0.000 0.502 42 R N 0.396 120.628 120.500 -0.447 0.000 2.223 42 R HA 0.014 4.353 4.340 -0.001 0.000 0.198 42 R C 0.578 176.418 176.300 -0.767 0.000 0.984 42 R CA 0.124 55.718 56.100 -0.843 0.000 1.018 42 R CB -0.000 29.372 30.300 -1.546 0.000 0.945 42 R HN 0.382 nan 8.270 nan 0.000 0.479 43 N N 2.093 120.649 118.700 -0.239 0.000 3.178 43 N HA -0.038 4.702 4.740 -0.001 0.000 0.300 43 N C -1.391 174.201 175.510 0.136 0.000 1.242 43 N CA 0.130 53.309 53.050 0.215 0.000 1.192 43 N CB -0.278 38.435 38.487 0.378 0.000 1.463 43 N HN 0.054 nan 8.380 nan 0.000 0.539 44 N N 2.094 120.636 118.700 -0.264 0.000 2.655 44 N HA 0.168 4.907 4.740 -0.001 0.000 0.277 44 N C -1.922 173.386 175.510 -0.337 0.000 1.177 44 N CA -0.246 52.796 53.050 -0.013 0.000 0.882 44 N CB 0.102 38.537 38.487 -0.086 0.000 1.481 44 N HN -0.019 nan 8.380 nan 0.000 0.547 45 F N 1.631 121.734 119.950 0.256 0.000 2.546 45 F HA 0.452 4.978 4.527 -0.000 0.000 0.320 45 F C 1.499 177.416 175.800 0.195 0.000 1.076 45 F CA -0.846 57.267 58.000 0.188 0.000 0.928 45 F CB 1.959 41.076 39.000 0.196 0.000 1.189 45 F HN 0.229 nan 8.300 nan 0.000 0.465 46 K N 0.330 120.904 120.400 0.291 0.000 2.296 46 K HA 0.057 4.377 4.320 -0.001 0.000 0.200 46 K C -0.058 176.698 176.600 0.261 0.000 1.048 46 K CA 0.503 56.922 56.287 0.221 0.000 0.966 46 K CB 0.103 32.684 32.500 0.135 0.000 0.754 46 K HN 0.587 nan 8.250 nan 0.000 0.466 47 S N -2.274 113.558 115.700 0.221 0.000 2.556 47 S HA 0.638 5.108 4.470 -0.001 0.000 0.271 47 S C 0.641 175.008 174.600 -0.388 0.000 1.135 47 S CA -0.563 57.625 58.200 -0.020 0.000 0.858 47 S CB 1.792 64.981 63.200 -0.020 0.000 1.114 47 S HN -0.045 nan 8.310 nan 0.000 0.468 48 A N 1.491 123.734 122.820 -0.962 0.000 1.908 48 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 48 A C 2.026 179.344 177.584 -0.444 0.000 1.181 48 A CA 1.721 53.150 52.037 -1.013 0.000 0.627 48 A CB -0.936 17.535 19.000 -0.883 0.000 0.818 48 A HN 0.959 nan 8.150 nan 0.000 0.445 49 E N -0.636 119.389 120.200 -0.291 0.000 2.230 49 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 49 E C 1.268 177.774 176.600 -0.157 0.000 0.987 49 E CA 0.974 57.263 56.400 -0.186 0.000 0.841 49 E CB -0.474 29.154 29.700 -0.122 0.000 0.783 49 E HN 0.485 nan 8.360 nan 0.000 0.481 50 D N 1.229 121.562 120.400 -0.111 0.000 2.182 50 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 50 D C 1.944 178.119 176.300 -0.208 0.000 0.986 50 D CA 1.005 55.001 54.000 -0.006 0.000 0.847 50 D CB -0.269 40.633 40.800 0.170 0.000 0.942 50 D HN 0.256 nan 8.370 nan 0.000 0.467 51 c N -0.291 117.990 118.600 -0.531 0.000 2.675 51 c HA -0.003 4.567 4.570 -0.001 0.000 0.285 51 c C 2.601 176.331 174.090 -0.600 0.000 1.282 51 c CA 0.511 56.161 56.329 -1.132 0.000 1.708 51 c CB -1.091 40.958 42.510 -0.769 0.000 2.134 51 c HN 0.275 nan 8.230 nan 0.000 0.494 52 M N 1.132 120.530 119.600 -0.338 0.000 2.108 52 M HA -0.152 4.328 4.480 -0.001 0.000 0.257 52 M C 2.310 178.481 176.300 -0.216 0.000 1.071 52 M CA 1.940 57.109 55.300 -0.218 0.000 1.093 52 M CB -1.669 30.850 32.600 -0.135 0.000 1.345 52 M HN 0.606 nan 8.290 nan 0.000 0.403 53 R N -0.558 119.832 120.500 -0.184 0.000 2.103 53 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 53 R C 1.944 178.174 176.300 -0.116 0.000 1.132 53 R CA 2.512 58.540 56.100 -0.120 0.000 0.925 53 R CB -0.651 29.605 30.300 -0.073 0.000 0.842 53 R HN 0.279 nan 8.270 nan 0.000 0.430 54 T N 0.043 114.534 114.554 -0.105 0.000 2.759 54 T HA -0.101 4.249 4.350 -0.001 0.000 0.269 54 T C 0.785 175.390 174.700 -0.159 0.000 1.042 54 T CA 1.177 63.264 62.100 -0.023 0.000 1.140 54 T CB -0.297 68.723 68.868 0.254 0.000 0.864 54 T HN 0.601 nan 8.240 nan 0.000 0.455 55 c N 0.000 118.410 118.600 -0.317 0.000 2.653 55 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 55 c CA 0.000 56.015 56.329 -0.523 0.000 1.963 55 c CB 0.000 42.127 42.510 -0.639 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568