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 3he4_1_D DATA FIRST_RESID 1 DATA SEQUENCE NTVKELKNYI QELEERNAEL KNLKEHLKFA KAELEFELAA HKFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.514 175.510 0.007 0.000 1.280 1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1 N CB 0.000 38.487 38.487 0.001 0.000 1.341 2 T N -0.251 114.309 114.554 0.010 0.000 2.876 2 T HA 0.329 4.679 4.350 0.002 0.000 0.289 2 T C 1.498 176.209 174.700 0.018 0.000 1.014 2 T CA -0.362 61.744 62.100 0.011 0.000 0.986 2 T CB 2.513 71.386 68.868 0.007 0.000 1.021 2 T HN -0.181 nan 8.240 nan 0.000 0.458 3 V N 3.204 123.128 119.914 0.017 0.000 2.392 3 V HA -0.179 3.942 4.120 0.002 0.000 0.249 3 V C 2.545 178.653 176.094 0.023 0.000 1.059 3 V CA 1.900 64.212 62.300 0.019 0.000 1.051 3 V CB -0.452 31.380 31.823 0.014 0.000 0.658 3 V HN 0.805 nan 8.190 nan 0.000 0.455 4 K N 0.112 120.523 120.400 0.019 0.000 2.025 4 K HA -0.208 4.113 4.320 0.002 0.000 0.207 4 K C 2.112 178.730 176.600 0.030 0.000 1.049 4 K CA 1.785 58.084 56.287 0.021 0.000 0.933 4 K CB -0.135 32.374 32.500 0.015 0.000 0.714 4 K HN 0.590 nan 8.250 nan 0.000 0.438 5 E N 0.698 120.916 120.200 0.029 0.000 2.058 5 E HA -0.213 4.138 4.350 0.002 0.000 0.194 5 E C 2.144 178.789 176.600 0.075 0.000 0.997 5 E CA 1.427 57.848 56.400 0.036 0.000 0.801 5 E CB -0.161 29.548 29.700 0.015 0.000 0.746 5 E HN 0.281 nan 8.360 nan 0.000 0.450 6 L N 1.086 122.354 121.223 0.076 0.000 2.042 6 L HA -0.233 4.108 4.340 0.002 0.000 0.210 6 L C 2.386 179.316 176.870 0.099 0.000 1.076 6 L CA 1.400 56.307 54.840 0.111 0.000 0.749 6 L CB -0.338 41.766 42.059 0.075 0.000 0.893 6 L HN 0.080 nan 8.230 nan 0.000 0.432 7 K N -0.606 119.829 120.400 0.059 0.000 2.148 7 K HA -0.131 4.190 4.320 0.002 0.000 0.204 7 K C 1.810 178.436 176.600 0.044 0.000 1.050 7 K CA 1.006 57.315 56.287 0.037 0.000 0.942 7 K CB -0.227 32.288 32.500 0.024 0.000 0.724 7 K HN 0.241 nan 8.250 nan 0.000 0.446 8 N N 0.559 119.300 118.700 0.069 0.000 2.142 8 N HA -0.156 4.585 4.740 0.002 0.000 0.186 8 N C 1.606 177.192 175.510 0.126 0.000 1.023 8 N CA 0.943 54.038 53.050 0.076 0.000 0.852 8 N CB -0.276 38.254 38.487 0.071 0.000 0.998 8 N HN 0.186 nan 8.380 nan 0.000 0.424 9 Y N 1.360 121.660 120.300 -0.001 0.000 2.242 9 Y HA 0.063 4.614 4.550 0.001 0.000 0.291 9 Y C 2.044 177.943 175.900 -0.001 0.000 1.137 9 Y CA 0.901 59.000 58.100 -0.001 0.000 1.181 9 Y CB -0.530 37.930 38.460 -0.001 0.000 0.989 9 Y HN 0.011 nan 8.280 nan 0.000 0.527 10 I N 0.041 120.557 120.570 -0.089 0.000 2.226 10 I HA -0.339 3.832 4.170 0.002 0.000 0.245 10 I C 2.461 178.506 176.117 -0.120 0.000 1.100 10 I CA 1.756 62.952 61.300 -0.173 0.000 1.374 10 I CB -0.409 37.543 38.000 -0.079 0.000 1.057 10 I HN 0.218 nan 8.210 nan 0.000 0.413 11 Q N 1.513 121.286 119.800 -0.046 0.000 2.112 11 Q HA -0.268 4.073 4.340 0.002 0.000 0.206 11 Q C 1.859 177.840 176.000 -0.032 0.000 0.987 11 Q CA 2.027 57.814 55.803 -0.026 0.000 0.858 11 Q CB -0.158 28.582 28.738 0.004 0.000 0.905 11 Q HN 0.514 nan 8.270 nan 0.000 0.420 12 E N -0.304 119.884 120.200 -0.020 0.000 2.072 12 E HA -0.130 4.221 4.350 0.002 0.000 0.191 12 E C 2.130 178.689 176.600 -0.068 0.000 0.985 12 E CA 1.179 57.577 56.400 -0.004 0.000 0.801 12 E CB -0.194 29.563 29.700 0.095 0.000 0.750 12 E HN 0.351 nan 8.360 nan 0.000 0.452 13 L N 0.975 122.080 121.223 -0.196 0.000 2.042 13 L HA -0.221 4.120 4.340 0.002 0.000 0.210 13 L C 2.281 179.077 176.870 -0.122 0.000 1.076 13 L CA 1.328 56.034 54.840 -0.223 0.000 0.749 13 L CB -0.256 41.563 42.059 -0.399 0.000 0.893 13 L HN 0.137 nan 8.230 nan 0.000 0.432 14 E N -0.487 119.652 120.200 -0.102 0.000 2.208 14 E HA -0.178 4.173 4.350 0.002 0.000 0.193 14 E C 2.048 178.623 176.600 -0.042 0.000 0.988 14 E CA 0.601 56.962 56.400 -0.064 0.000 0.828 14 E CB 0.139 29.806 29.700 -0.054 0.000 0.763 14 E HN 0.480 nan 8.360 nan 0.000 0.478 15 E N 0.469 120.648 120.200 -0.036 0.000 2.047 15 E HA -0.183 4.168 4.350 0.002 0.000 0.191 15 E C 2.146 178.735 176.600 -0.018 0.000 0.987 15 E CA 0.709 57.097 56.400 -0.020 0.000 0.799 15 E CB -0.011 29.683 29.700 -0.011 0.000 0.752 15 E HN 0.041 nan 8.360 nan 0.000 0.449 16 R N 1.196 121.683 120.500 -0.021 0.000 2.115 16 R HA -0.114 4.227 4.340 0.002 0.000 0.230 16 R C 2.153 178.441 176.300 -0.019 0.000 1.111 16 R CA 1.323 57.415 56.100 -0.015 0.000 0.976 16 R CB -0.137 30.157 30.300 -0.010 0.000 0.870 16 R HN 0.121 nan 8.270 nan 0.000 0.445 17 N N 0.064 118.746 118.700 -0.029 0.000 2.104 17 N HA -0.200 4.541 4.740 0.002 0.000 0.190 17 N C 1.576 177.074 175.510 -0.019 0.000 1.024 17 N CA 1.556 54.589 53.050 -0.027 0.000 0.853 17 N CB -0.075 38.390 38.487 -0.036 0.000 1.008 17 N HN 0.352 nan 8.380 nan 0.000 0.424 18 A N 1.165 123.975 122.820 -0.018 0.000 1.877 18 A HA -0.160 4.161 4.320 0.002 0.000 0.216 18 A C 2.029 179.609 177.584 -0.008 0.000 1.186 18 A CA 1.426 53.456 52.037 -0.011 0.000 0.620 18 A CB -0.592 18.402 19.000 -0.010 0.000 0.822 18 A HN 0.464 nan 8.150 nan 0.000 0.443 19 E N -0.207 119.988 120.200 -0.009 0.000 2.058 19 E HA -0.172 4.179 4.350 0.002 0.000 0.194 19 E C 2.017 178.614 176.600 -0.006 0.000 0.997 19 E CA 1.293 57.688 56.400 -0.008 0.000 0.801 19 E CB -0.322 29.373 29.700 -0.008 0.000 0.746 19 E HN 0.622 nan 8.360 nan 0.000 0.450 20 L N 0.929 122.148 121.223 -0.007 0.000 2.017 20 L HA -0.217 4.124 4.340 0.002 0.000 0.208 20 L C 2.474 179.340 176.870 -0.007 0.000 1.073 20 L CA 1.335 56.171 54.840 -0.006 0.000 0.745 20 L CB -0.363 41.691 42.059 -0.009 0.000 0.894 20 L HN 0.051 nan 8.230 nan 0.000 0.432 21 K N -0.300 120.094 120.400 -0.010 0.000 2.063 21 K HA -0.200 4.121 4.320 0.002 0.000 0.208 21 K C 1.974 178.570 176.600 -0.006 0.000 1.048 21 K CA 1.501 57.781 56.287 -0.013 0.000 0.928 21 K CB -0.208 32.285 32.500 -0.012 0.000 0.713 21 K HN 0.208 nan 8.250 nan 0.000 0.442 22 N N 1.132 119.835 118.700 0.005 0.000 2.039 22 N HA -0.162 4.579 4.740 0.002 0.000 0.193 22 N C 1.677 177.211 175.510 0.040 0.000 1.044 22 N CA 0.900 53.964 53.050 0.023 0.000 0.847 22 N CB -0.405 38.091 38.487 0.014 0.000 1.030 22 N HN 0.016 nan 8.380 nan 0.000 0.422 23 L N 1.912 123.149 121.223 0.022 0.000 2.013 23 L HA -0.170 4.171 4.340 0.002 0.000 0.212 23 L C 2.156 179.062 176.870 0.060 0.000 1.073 23 L CA 1.889 56.753 54.840 0.039 0.000 0.753 23 L CB -0.809 41.259 42.059 0.015 0.000 0.890 23 L HN 0.181 nan 8.230 nan 0.000 0.432 24 K N -0.644 119.764 120.400 0.013 0.000 2.063 24 K HA -0.277 4.044 4.320 0.002 0.000 0.208 24 K C 2.180 178.737 176.600 -0.071 0.000 1.048 24 K CA 2.028 58.303 56.287 -0.021 0.000 0.928 24 K CB -0.244 32.234 32.500 -0.036 0.000 0.713 24 K HN 0.557 nan 8.250 nan 0.000 0.442 25 E N -0.384 119.768 120.200 -0.081 0.000 2.106 25 E HA -0.235 4.116 4.350 0.002 0.000 0.192 25 E C 2.113 178.574 176.600 -0.232 0.000 0.984 25 E CA 0.872 57.132 56.400 -0.234 0.000 0.806 25 E CB -0.107 29.513 29.700 -0.133 0.000 0.750 25 E HN 0.433 nan 8.360 nan 0.000 0.458 26 H N 0.877 119.917 119.070 -0.050 0.000 2.293 26 H HA -0.127 4.430 4.556 0.001 0.000 0.300 26 H C 2.192 177.543 175.328 0.039 0.000 1.082 26 H CA 1.664 57.758 56.048 0.077 0.000 1.308 26 H CB -0.136 29.667 29.762 0.070 0.000 1.375 26 H HN 0.206 nan 8.280 nan 0.000 0.495 27 L N 0.720 121.953 121.223 0.017 0.000 2.131 27 L HA -0.176 4.165 4.340 0.002 0.000 0.210 27 L C 2.923 179.734 176.870 -0.098 0.000 1.092 27 L CA 1.297 56.113 54.840 -0.039 0.000 0.759 27 L CB -0.418 41.655 42.059 0.024 0.000 0.903 27 L HN 0.261 nan 8.230 nan 0.000 0.435 28 K N 0.345 120.643 120.400 -0.170 0.000 2.002 28 K HA -0.201 4.120 4.320 0.002 0.000 0.209 28 K C 2.180 178.673 176.600 -0.178 0.000 1.048 28 K CA 1.713 57.864 56.287 -0.227 0.000 0.930 28 K CB -0.139 32.126 32.500 -0.391 0.000 0.714 28 K HN 0.032 nan 8.250 nan 0.000 0.438 29 F N 0.972 120.874 119.950 -0.079 0.000 2.102 29 F HA -0.105 4.423 4.527 0.001 0.000 0.298 29 F C 2.553 178.286 175.800 -0.111 0.000 1.105 29 F CA 1.089 59.033 58.000 -0.093 0.000 1.239 29 F CB -1.142 37.795 39.000 -0.105 0.000 0.991 29 F HN 0.144 nan 8.300 nan 0.000 0.474 30 A N 0.004 122.826 122.820 0.003 0.000 1.892 30 A HA -0.290 4.031 4.320 0.002 0.000 0.218 30 A C 2.329 179.913 177.584 -0.000 0.000 1.188 30 A CA 2.169 54.174 52.037 -0.053 0.000 0.631 30 A CB -0.907 18.000 19.000 -0.155 0.000 0.822 30 A HN 0.384 nan 8.150 nan 0.000 0.447 31 K N -0.349 120.049 120.400 -0.003 0.000 2.032 31 K HA -0.113 4.208 4.320 0.002 0.000 0.209 31 K C 2.157 178.784 176.600 0.044 0.000 1.048 31 K CA 1.374 57.671 56.287 0.016 0.000 0.927 31 K CB -0.396 32.104 32.500 0.000 0.000 0.712 31 K HN 0.351 nan 8.250 nan 0.000 0.441 32 A N 1.398 124.252 122.820 0.055 0.000 1.908 32 A HA -0.219 4.102 4.320 0.002 0.000 0.218 32 A C 1.844 179.492 177.584 0.106 0.000 1.181 32 A CA 1.910 53.997 52.037 0.084 0.000 0.627 32 A CB -0.519 18.542 19.000 0.103 0.000 0.818 32 A HN 0.542 nan 8.150 nan 0.000 0.445 33 E N -0.413 119.837 120.200 0.084 0.000 2.106 33 E HA -0.106 4.245 4.350 0.002 0.000 0.192 33 E C 1.931 178.612 176.600 0.135 0.000 0.984 33 E CA 0.987 57.442 56.400 0.091 0.000 0.806 33 E CB -0.234 29.491 29.700 0.041 0.000 0.750 33 E HN 0.633 nan 8.360 nan 0.000 0.458 34 L N 0.852 122.133 121.223 0.097 0.000 2.072 34 L HA -0.158 4.183 4.340 0.002 0.000 0.205 34 L C 2.286 179.219 176.870 0.104 0.000 1.079 34 L CA 1.112 56.007 54.840 0.092 0.000 0.752 34 L CB -0.217 41.879 42.059 0.061 0.000 0.906 34 L HN 0.096 nan 8.230 nan 0.000 0.436 35 E N -0.539 119.723 120.200 0.104 0.000 2.153 35 E HA -0.258 4.093 4.350 0.002 0.000 0.194 35 E C 1.951 178.621 176.600 0.116 0.000 0.988 35 E CA 1.332 57.791 56.400 0.097 0.000 0.811 35 E CB -0.084 29.669 29.700 0.090 0.000 0.746 35 E HN 0.375 nan 8.360 nan 0.000 0.466 36 F N 1.835 121.792 119.950 0.010 0.000 2.098 36 F HA -0.117 4.411 4.527 0.001 0.000 0.294 36 F C 2.364 178.159 175.800 -0.009 0.000 1.107 36 F CA 1.576 59.566 58.000 -0.016 0.000 1.234 36 F CB -0.051 38.928 39.000 -0.036 0.000 1.002 36 F HN -0.114 nan 8.300 nan 0.000 0.472 37 E N 0.177 120.447 120.200 0.117 0.000 2.097 37 E HA -0.284 4.067 4.350 0.002 0.000 0.196 37 E C 2.191 178.802 176.600 0.018 0.000 1.000 37 E CA 1.619 58.032 56.400 0.021 0.000 0.804 37 E CB -0.370 29.399 29.700 0.114 0.000 0.740 37 E HN 0.461 nan 8.360 nan 0.000 0.454 38 L N 0.508 121.790 121.223 0.097 0.000 2.056 38 L HA -0.061 4.280 4.340 0.002 0.000 0.207 38 L C 2.323 179.268 176.870 0.126 0.000 1.078 38 L CA 1.892 56.839 54.840 0.179 0.000 0.749 38 L CB -0.493 41.619 42.059 0.088 0.000 0.901 38 L HN 0.192 nan 8.230 nan 0.000 0.433 39 A N -0.720 122.086 122.820 -0.023 0.000 1.930 39 A HA -0.104 4.217 4.320 0.002 0.000 0.217 39 A C 2.431 179.973 177.584 -0.070 0.000 1.175 39 A CA 1.486 53.502 52.037 -0.035 0.000 0.627 39 A CB -1.064 17.853 19.000 -0.137 0.000 0.815 39 A HN 0.488 nan 8.150 nan 0.000 0.443 40 A N -0.671 121.919 122.820 -0.383 0.000 2.032 40 A HA -0.226 4.095 4.320 0.002 0.000 0.221 40 A C 1.817 179.323 177.584 -0.130 0.000 1.165 40 A CA 1.981 53.768 52.037 -0.416 0.000 0.645 40 A CB -0.944 17.701 19.000 -0.591 0.000 0.807 40 A HN 0.721 nan 8.150 nan 0.000 0.453 41 H N -0.383 118.674 119.070 -0.022 0.000 2.456 41 H HA -0.006 4.551 4.556 0.002 0.000 0.296 41 H C 1.544 176.901 175.328 0.049 0.000 1.079 41 H CA 1.584 57.640 56.048 0.014 0.000 1.322 41 H CB 0.056 29.816 29.762 -0.002 0.000 1.388 41 H HN 0.476 nan 8.280 nan 0.000 0.538 42 K N -0.049 120.480 120.400 0.215 0.000 2.444 42 K HA 0.099 4.420 4.320 0.002 0.000 0.193 42 K C -0.694 175.845 176.600 -0.101 0.000 1.024 42 K CA 0.078 56.407 56.287 0.070 0.000 1.077 42 K CB 0.538 33.057 32.500 0.031 0.000 0.833 42 K HN 0.122 nan 8.250 nan 0.000 0.517 43 F N 0.527 120.448 119.950 -0.049 0.000 2.561 43 F HA 0.329 4.857 4.527 0.001 0.000 0.321 43 F C 0.448 176.222 175.800 -0.043 0.000 1.065 43 F CA -1.000 56.969 58.000 -0.051 0.000 0.934 43 F CB 1.975 40.929 39.000 -0.077 0.000 1.215 43 F HN -0.199 nan 8.300 nan 0.000 0.471 44 E N 0.000 120.278 120.200 0.131 0.000 0.000 44 E HA 0.000 4.351 4.350 0.002 0.000 0.000 44 E CA 0.000 56.441 56.400 0.069 0.000 0.000 44 E CB 0.000 29.713 29.700 0.022 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000