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_H 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 0.000 175.517 175.510 0.012 0.000 1.280 1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 2 T N 1.473 116.032 114.554 0.009 0.000 2.928 2 T HA 0.131 4.482 4.350 0.001 0.000 0.305 2 T C 1.774 176.485 174.700 0.018 0.000 1.035 2 T CA 0.226 62.332 62.100 0.011 0.000 1.145 2 T CB 1.439 70.311 68.868 0.007 0.000 0.963 2 T HN 0.012 nan 8.240 nan 0.000 0.545 3 V N 3.792 123.716 119.914 0.017 0.000 2.392 3 V HA -0.191 3.930 4.120 0.001 0.000 0.249 3 V C 2.511 178.618 176.094 0.023 0.000 1.059 3 V CA 1.886 64.198 62.300 0.019 0.000 1.051 3 V CB -0.540 31.292 31.823 0.014 0.000 0.658 3 V HN 0.830 nan 8.190 nan 0.000 0.455 4 K N 0.123 120.534 120.400 0.019 0.000 2.025 4 K HA -0.207 4.113 4.320 0.001 0.000 0.207 4 K C 2.110 178.728 176.600 0.030 0.000 1.049 4 K CA 1.778 58.078 56.287 0.021 0.000 0.933 4 K CB -0.132 32.377 32.500 0.015 0.000 0.714 4 K HN 0.590 nan 8.250 nan 0.000 0.438 5 E N 0.727 120.944 120.200 0.028 0.000 2.058 5 E HA -0.216 4.134 4.350 0.001 0.000 0.194 5 E C 2.146 178.791 176.600 0.074 0.000 0.997 5 E CA 1.451 57.873 56.400 0.035 0.000 0.801 5 E CB -0.178 29.531 29.700 0.014 0.000 0.746 5 E HN 0.278 nan 8.360 nan 0.000 0.450 6 L N 1.076 122.344 121.223 0.075 0.000 2.042 6 L HA -0.240 4.101 4.340 0.001 0.000 0.210 6 L C 2.396 179.326 176.870 0.100 0.000 1.076 6 L CA 1.420 56.326 54.840 0.111 0.000 0.749 6 L CB -0.345 41.759 42.059 0.074 0.000 0.893 6 L HN 0.083 nan 8.230 nan 0.000 0.432 7 K N -0.652 119.784 120.400 0.060 0.000 2.148 7 K HA -0.120 4.200 4.320 0.001 0.000 0.204 7 K C 1.817 178.445 176.600 0.045 0.000 1.050 7 K CA 0.960 57.270 56.287 0.038 0.000 0.942 7 K CB -0.204 32.311 32.500 0.024 0.000 0.724 7 K HN 0.235 nan 8.250 nan 0.000 0.446 8 N N 0.623 119.365 118.700 0.069 0.000 2.106 8 N HA -0.164 4.577 4.740 0.001 0.000 0.188 8 N C 1.613 177.199 175.510 0.126 0.000 1.029 8 N CA 0.974 54.070 53.050 0.077 0.000 0.848 8 N CB -0.324 38.205 38.487 0.070 0.000 1.007 8 N HN 0.174 nan 8.380 nan 0.000 0.423 9 Y N 1.387 121.686 120.300 -0.000 0.000 2.242 9 Y HA 0.030 4.581 4.550 0.002 0.000 0.291 9 Y C 2.041 177.940 175.900 -0.000 0.000 1.137 9 Y CA 0.966 59.066 58.100 -0.000 0.000 1.181 9 Y CB -0.543 37.916 38.460 -0.000 0.000 0.989 9 Y HN 0.032 nan 8.280 nan 0.000 0.527 10 I N -0.015 120.506 120.570 -0.081 0.000 2.226 10 I HA -0.341 3.830 4.170 0.001 0.000 0.245 10 I C 2.464 178.512 176.117 -0.116 0.000 1.100 10 I CA 1.756 62.956 61.300 -0.167 0.000 1.374 10 I CB -0.423 37.531 38.000 -0.075 0.000 1.057 10 I HN 0.216 nan 8.210 nan 0.000 0.413 11 Q N 1.514 121.289 119.800 -0.043 0.000 2.112 11 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 11 Q C 1.857 177.839 176.000 -0.030 0.000 0.987 11 Q CA 2.030 57.819 55.803 -0.024 0.000 0.858 11 Q CB -0.155 28.585 28.738 0.005 0.000 0.905 11 Q HN 0.518 nan 8.270 nan 0.000 0.420 12 E N -0.327 119.862 120.200 -0.018 0.000 2.072 12 E HA -0.123 4.227 4.350 0.001 0.000 0.191 12 E C 2.129 178.689 176.600 -0.067 0.000 0.985 12 E CA 1.150 57.548 56.400 -0.002 0.000 0.801 12 E CB -0.185 29.573 29.700 0.096 0.000 0.750 12 E HN 0.348 nan 8.360 nan 0.000 0.452 13 L N 0.988 122.094 121.223 -0.194 0.000 2.042 13 L HA -0.220 4.121 4.340 0.001 0.000 0.210 13 L C 2.283 179.080 176.870 -0.121 0.000 1.076 13 L CA 1.339 56.046 54.840 -0.222 0.000 0.749 13 L CB -0.254 41.567 42.059 -0.397 0.000 0.893 13 L HN 0.136 nan 8.230 nan 0.000 0.432 14 E N -0.487 119.652 120.200 -0.101 0.000 2.208 14 E HA -0.179 4.172 4.350 0.001 0.000 0.193 14 E C 2.050 178.625 176.600 -0.041 0.000 0.988 14 E CA 0.604 56.966 56.400 -0.063 0.000 0.828 14 E CB 0.134 29.802 29.700 -0.053 0.000 0.763 14 E HN 0.479 nan 8.360 nan 0.000 0.478 15 E N 0.485 120.663 120.200 -0.035 0.000 2.047 15 E HA -0.190 4.160 4.350 0.001 0.000 0.191 15 E C 2.151 178.741 176.600 -0.017 0.000 0.987 15 E CA 0.745 57.133 56.400 -0.019 0.000 0.799 15 E CB -0.019 29.675 29.700 -0.010 0.000 0.752 15 E HN 0.044 nan 8.360 nan 0.000 0.449 16 R N 1.198 121.686 120.500 -0.020 0.000 2.092 16 R HA -0.117 4.224 4.340 0.001 0.000 0.231 16 R C 2.156 178.445 176.300 -0.019 0.000 1.119 16 R CA 1.355 57.447 56.100 -0.014 0.000 0.970 16 R CB -0.146 30.148 30.300 -0.009 0.000 0.864 16 R HN 0.123 nan 8.270 nan 0.000 0.440 17 N N 0.055 118.738 118.700 -0.029 0.000 2.104 17 N HA -0.203 4.537 4.740 0.001 0.000 0.190 17 N C 1.580 177.079 175.510 -0.019 0.000 1.024 17 N CA 1.569 54.603 53.050 -0.027 0.000 0.853 17 N CB -0.081 38.384 38.487 -0.036 0.000 1.008 17 N HN 0.355 nan 8.380 nan 0.000 0.424 18 A N 1.152 123.962 122.820 -0.017 0.000 1.877 18 A HA -0.161 4.159 4.320 0.001 0.000 0.216 18 A C 2.030 179.609 177.584 -0.007 0.000 1.186 18 A CA 1.434 53.465 52.037 -0.011 0.000 0.620 18 A CB -0.590 18.404 19.000 -0.009 0.000 0.822 18 A HN 0.467 nan 8.150 nan 0.000 0.443 19 E N -0.229 119.966 120.200 -0.008 0.000 2.051 19 E HA -0.164 4.187 4.350 0.001 0.000 0.192 19 E C 2.014 178.611 176.600 -0.006 0.000 0.991 19 E CA 1.261 57.657 56.400 -0.007 0.000 0.799 19 E CB -0.310 29.385 29.700 -0.007 0.000 0.748 19 E HN 0.623 nan 8.360 nan 0.000 0.449 20 L N 0.927 122.146 121.223 -0.007 0.000 2.017 20 L HA -0.212 4.129 4.340 0.001 0.000 0.208 20 L C 2.464 179.330 176.870 -0.006 0.000 1.073 20 L CA 1.309 56.146 54.840 -0.006 0.000 0.745 20 L CB -0.352 41.702 42.059 -0.008 0.000 0.894 20 L HN 0.047 nan 8.230 nan 0.000 0.432 21 K N -0.283 120.111 120.400 -0.009 0.000 2.063 21 K HA -0.200 4.121 4.320 0.001 0.000 0.208 21 K C 1.977 178.574 176.600 -0.005 0.000 1.048 21 K CA 1.510 57.790 56.287 -0.012 0.000 0.928 21 K CB -0.212 32.281 32.500 -0.011 0.000 0.713 21 K HN 0.205 nan 8.250 nan 0.000 0.442 22 N N 1.146 119.850 118.700 0.006 0.000 2.025 22 N HA -0.166 4.575 4.740 0.001 0.000 0.194 22 N C 1.682 177.217 175.510 0.041 0.000 1.044 22 N CA 0.918 53.982 53.050 0.024 0.000 0.851 22 N CB -0.425 38.071 38.487 0.015 0.000 1.036 22 N HN 0.015 nan 8.380 nan 0.000 0.422 23 L N 1.932 123.168 121.223 0.023 0.000 2.013 23 L HA -0.177 4.164 4.340 0.001 0.000 0.212 23 L C 2.163 179.070 176.870 0.062 0.000 1.073 23 L CA 1.898 56.762 54.840 0.040 0.000 0.753 23 L CB -0.829 41.240 42.059 0.016 0.000 0.890 23 L HN 0.189 nan 8.230 nan 0.000 0.432 24 K N -0.652 119.757 120.400 0.014 0.000 2.063 24 K HA -0.277 4.043 4.320 0.001 0.000 0.208 24 K C 2.179 178.737 176.600 -0.070 0.000 1.048 24 K CA 2.031 58.307 56.287 -0.020 0.000 0.928 24 K CB -0.247 32.233 32.500 -0.034 0.000 0.713 24 K HN 0.556 nan 8.250 nan 0.000 0.442 25 E N -0.380 119.771 120.200 -0.081 0.000 2.106 25 E HA -0.236 4.115 4.350 0.001 0.000 0.192 25 E C 2.111 178.569 176.600 -0.237 0.000 0.984 25 E CA 0.881 57.139 56.400 -0.236 0.000 0.806 25 E CB -0.105 29.514 29.700 -0.135 0.000 0.750 25 E HN 0.432 nan 8.360 nan 0.000 0.458 26 H N 0.864 119.903 119.070 -0.052 0.000 2.293 26 H HA -0.125 4.432 4.556 0.001 0.000 0.300 26 H C 2.188 177.540 175.328 0.039 0.000 1.082 26 H CA 1.659 57.753 56.048 0.077 0.000 1.308 26 H CB -0.143 29.661 29.762 0.071 0.000 1.375 26 H HN 0.206 nan 8.280 nan 0.000 0.495 27 L N 0.724 121.958 121.223 0.019 0.000 2.131 27 L HA -0.174 4.167 4.340 0.001 0.000 0.210 27 L C 2.920 179.733 176.870 -0.095 0.000 1.092 27 L CA 1.268 56.087 54.840 -0.036 0.000 0.759 27 L CB -0.407 41.668 42.059 0.027 0.000 0.903 27 L HN 0.263 nan 8.230 nan 0.000 0.435 28 K N 0.346 120.645 120.400 -0.168 0.000 2.002 28 K HA -0.197 4.124 4.320 0.001 0.000 0.209 28 K C 2.181 178.678 176.600 -0.172 0.000 1.048 28 K CA 1.686 57.839 56.287 -0.224 0.000 0.930 28 K CB -0.135 32.132 32.500 -0.390 0.000 0.714 28 K HN 0.028 nan 8.250 nan 0.000 0.438 29 F N 1.000 120.905 119.950 -0.075 0.000 2.102 29 F HA -0.113 4.416 4.527 0.002 0.000 0.298 29 F C 2.559 178.295 175.800 -0.106 0.000 1.105 29 F CA 1.112 59.059 58.000 -0.088 0.000 1.239 29 F CB -1.163 37.776 39.000 -0.101 0.000 0.991 29 F HN 0.144 nan 8.300 nan 0.000 0.474 30 A N -0.031 122.793 122.820 0.007 0.000 1.917 30 A HA -0.293 4.028 4.320 0.001 0.000 0.219 30 A C 2.327 179.914 177.584 0.004 0.000 1.182 30 A CA 2.187 54.194 52.037 -0.049 0.000 0.633 30 A CB -0.909 18.000 19.000 -0.152 0.000 0.819 30 A HN 0.390 nan 8.150 nan 0.000 0.448 31 K N -0.373 120.028 120.400 0.002 0.000 2.026 31 K HA -0.099 4.222 4.320 0.001 0.000 0.208 31 K C 2.166 178.796 176.600 0.051 0.000 1.048 31 K CA 1.334 57.634 56.287 0.021 0.000 0.929 31 K CB -0.394 32.109 32.500 0.005 0.000 0.713 31 K HN 0.349 nan 8.250 nan 0.000 0.439 32 A N 1.442 124.300 122.820 0.062 0.000 1.908 32 A HA -0.222 4.099 4.320 0.001 0.000 0.218 32 A C 1.846 179.499 177.584 0.116 0.000 1.181 32 A CA 1.923 54.015 52.037 0.093 0.000 0.627 32 A CB -0.531 18.536 19.000 0.112 0.000 0.818 32 A HN 0.541 nan 8.150 nan 0.000 0.445 33 E N -0.426 119.829 120.200 0.092 0.000 2.106 33 E HA -0.109 4.242 4.350 0.001 0.000 0.192 33 E C 1.930 178.614 176.600 0.139 0.000 0.984 33 E CA 0.989 57.448 56.400 0.097 0.000 0.806 33 E CB -0.237 29.491 29.700 0.045 0.000 0.750 33 E HN 0.636 nan 8.360 nan 0.000 0.458 34 L N 0.845 122.128 121.223 0.101 0.000 2.072 34 L HA -0.157 4.184 4.340 0.001 0.000 0.205 34 L C 2.287 179.222 176.870 0.108 0.000 1.079 34 L CA 1.107 56.004 54.840 0.094 0.000 0.752 34 L CB -0.210 41.888 42.059 0.066 0.000 0.906 34 L HN 0.092 nan 8.230 nan 0.000 0.436 35 E N -0.550 119.718 120.200 0.113 0.000 2.153 35 E HA -0.255 4.095 4.350 0.001 0.000 0.194 35 E C 1.951 178.632 176.600 0.135 0.000 0.988 35 E CA 1.314 57.779 56.400 0.110 0.000 0.811 35 E CB -0.074 29.688 29.700 0.104 0.000 0.746 35 E HN 0.378 nan 8.360 nan 0.000 0.466 36 F N 1.808 121.776 119.950 0.031 0.000 2.098 36 F HA -0.108 4.420 4.527 0.000 0.000 0.294 36 F C 2.356 178.161 175.800 0.008 0.000 1.107 36 F CA 1.520 59.532 58.000 0.019 0.000 1.234 36 F CB -0.022 38.977 39.000 -0.002 0.000 1.002 36 F HN -0.116 nan 8.300 nan 0.000 0.472 37 E N 0.183 120.448 120.200 0.108 0.000 2.130 37 E HA -0.279 4.072 4.350 0.001 0.000 0.196 37 E C 2.187 178.716 176.600 -0.119 0.000 0.998 37 E CA 1.584 57.964 56.400 -0.032 0.000 0.806 37 E CB -0.354 29.384 29.700 0.064 0.000 0.738 37 E HN 0.461 nan 8.360 nan 0.000 0.459 38 L N 0.542 121.779 121.223 0.024 0.000 2.056 38 L HA -0.059 4.282 4.340 0.001 0.000 0.207 38 L C 2.333 179.252 176.870 0.082 0.000 1.078 38 L CA 1.896 56.818 54.840 0.137 0.000 0.749 38 L CB -0.509 41.611 42.059 0.101 0.000 0.901 38 L HN 0.189 nan 8.230 nan 0.000 0.433 39 A N -0.683 122.116 122.820 -0.034 0.000 1.933 39 A HA -0.122 4.198 4.320 0.001 0.000 0.218 39 A C 2.434 179.992 177.584 -0.042 0.000 1.175 39 A CA 1.546 53.569 52.037 -0.024 0.000 0.628 39 A CB -1.083 17.899 19.000 -0.030 0.000 0.814 39 A HN 0.496 nan 8.150 nan 0.000 0.444 40 A N -0.576 122.052 122.820 -0.320 0.000 2.032 40 A HA -0.224 4.097 4.320 0.001 0.000 0.221 40 A C 1.797 179.299 177.584 -0.136 0.000 1.165 40 A CA 1.979 53.820 52.037 -0.328 0.000 0.645 40 A CB -0.977 17.693 19.000 -0.550 0.000 0.807 40 A HN 0.736 nan 8.150 nan 0.000 0.453 41 H N 0.036 119.085 119.070 -0.035 0.000 2.387 41 H HA -0.059 4.497 4.556 0.001 0.000 0.299 41 H C 0.976 176.296 175.328 -0.012 0.000 1.099 41 H CA 1.456 57.493 56.048 -0.018 0.000 1.315 41 H CB -0.093 29.653 29.762 -0.026 0.000 1.380 41 H HN 0.500 nan 8.280 nan 0.000 0.513 42 K N 0.070 120.510 120.400 0.066 0.000 2.143 42 K HA 0.228 4.548 4.320 0.001 0.000 0.239 42 K C -0.497 176.111 176.600 0.013 0.000 1.048 42 K CA -0.162 56.070 56.287 -0.091 0.000 0.867 42 K CB 0.337 32.649 32.500 -0.314 0.000 1.088 42 K HN -0.006 nan 8.250 nan 0.000 0.510 43 F N -1.113 118.818 119.950 -0.031 0.000 2.183 43 F HA -0.255 4.272 4.527 0.000 0.000 0.318 43 F C 0.269 176.053 175.800 -0.026 0.000 1.222 43 F CA 0.500 58.480 58.000 -0.034 0.000 0.912 43 F CB -0.520 38.447 39.000 -0.057 0.000 4.135 43 F HN 0.647 nan 8.300 nan 0.000 0.137 44 E N 0.000 120.325 120.200 0.209 0.000 0.000 44 E HA 0.000 4.351 4.350 0.001 0.000 0.000 44 E CA 0.000 56.462 56.400 0.103 0.000 0.000 44 E CB 0.000 29.741 29.700 0.068 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000