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 1nh2_1_B DATA FIRST_RESID 3 DATA SEQUENCE NAEASRVYEI IVESVVNEVR EDFENAGIDE QTLQDLKNIW QKKLTE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.456 175.510 -0.089 0.000 1.280 3 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 3 N CB 0.000 38.448 38.487 -0.064 0.000 1.341 4 A N 0.447 123.227 122.820 -0.068 0.000 1.896 4 A HA -0.333 3.990 4.320 0.004 0.000 0.220 4 A C 1.817 179.353 177.584 -0.080 0.000 1.206 4 A CA 2.428 54.425 52.037 -0.065 0.000 0.647 4 A CB -1.143 17.829 19.000 -0.047 0.000 0.828 4 A HN 0.879 nan 8.150 nan 0.000 0.455 5 E N -0.615 119.538 120.200 -0.079 0.000 2.051 5 E HA -0.112 4.240 4.350 0.004 0.000 0.192 5 E C 2.214 178.735 176.600 -0.131 0.000 0.991 5 E CA 1.131 57.481 56.400 -0.082 0.000 0.799 5 E CB -0.284 29.377 29.700 -0.064 0.000 0.748 5 E HN 0.568 nan 8.360 nan 0.000 0.449 6 A N 0.443 123.148 122.820 -0.192 0.000 1.873 6 A HA -0.150 4.173 4.320 0.004 0.000 0.215 6 A C 2.373 179.658 177.584 -0.499 0.000 1.186 6 A CA 1.796 53.611 52.037 -0.370 0.000 0.616 6 A CB -0.590 18.174 19.000 -0.393 0.000 0.823 6 A HN 0.291 nan 8.150 nan 0.000 0.442 7 S N -0.493 115.019 115.700 -0.314 0.000 2.370 7 S HA -0.191 4.281 4.470 0.004 0.000 0.226 7 S C 2.081 176.604 174.600 -0.128 0.000 1.033 7 S CA 1.687 59.759 58.200 -0.214 0.000 1.011 7 S CB -0.344 62.786 63.200 -0.118 0.000 0.852 7 S HN 0.629 nan 8.310 nan 0.000 0.457 8 R N 1.419 121.853 120.500 -0.109 0.000 2.081 8 R HA -0.018 4.324 4.340 0.004 0.000 0.235 8 R C 2.004 178.283 176.300 -0.035 0.000 1.131 8 R CA 1.388 57.452 56.100 -0.061 0.000 0.960 8 R CB -0.995 29.272 30.300 -0.054 0.000 0.856 8 R HN 0.253 nan 8.270 nan 0.000 0.436 9 V N 0.090 119.974 119.914 -0.049 0.000 2.343 9 V HA -0.264 3.858 4.120 0.004 0.000 0.247 9 V C 1.958 178.140 176.094 0.147 0.000 1.051 9 V CA 1.902 64.219 62.300 0.028 0.000 1.036 9 V CB -0.620 31.216 31.823 0.022 0.000 0.654 9 V HN 0.418 nan 8.190 nan 0.000 0.451 10 Y N 0.098 120.362 120.300 -0.059 0.000 2.224 10 Y HA -0.266 4.285 4.550 0.002 0.000 0.289 10 Y C 2.776 178.578 175.900 -0.164 0.000 1.146 10 Y CA 1.377 59.416 58.100 -0.102 0.000 1.182 10 Y CB 0.019 38.415 38.460 -0.106 0.000 0.983 10 Y HN 0.354 nan 8.280 nan 0.000 0.524 11 E N 0.991 121.212 120.200 0.035 0.000 2.072 11 E HA -0.201 4.151 4.350 0.004 0.000 0.191 11 E C 2.022 178.586 176.600 -0.059 0.000 0.985 11 E CA 1.098 57.466 56.400 -0.054 0.000 0.801 11 E CB -0.183 29.492 29.700 -0.042 0.000 0.750 11 E HN 0.472 nan 8.360 nan 0.000 0.452 12 I N 0.761 121.321 120.570 -0.018 0.000 2.179 12 I HA -0.288 3.885 4.170 0.004 0.000 0.242 12 I C 2.395 178.508 176.117 -0.007 0.000 1.088 12 I CA 0.964 62.258 61.300 -0.009 0.000 1.357 12 I CB -0.188 37.818 38.000 0.011 0.000 1.051 12 I HN 0.202 nan 8.210 nan 0.000 0.409 13 I N -0.076 120.499 120.570 0.008 0.000 2.163 13 I HA -0.286 3.886 4.170 0.004 0.000 0.243 13 I C 2.507 178.611 176.117 -0.021 0.000 1.085 13 I CA 1.329 62.648 61.300 0.031 0.000 1.347 13 I CB -0.380 37.661 38.000 0.068 0.000 1.044 13 I HN 0.012 nan 8.210 nan 0.000 0.408 14 V N 0.529 120.284 119.914 -0.264 0.000 2.261 14 V HA -0.247 3.876 4.120 0.004 0.000 0.246 14 V C 2.514 178.521 176.094 -0.145 0.000 1.047 14 V CA 1.792 63.785 62.300 -0.511 0.000 1.015 14 V CB -0.665 30.682 31.823 -0.792 0.000 0.642 14 V HN 0.399 nan 8.190 nan 0.000 0.446 15 E N 0.233 120.367 120.200 -0.109 0.000 2.077 15 E HA -0.156 4.196 4.350 0.004 0.000 0.193 15 E C 2.459 179.056 176.600 -0.005 0.000 0.989 15 E CA 1.617 57.987 56.400 -0.049 0.000 0.800 15 E CB -0.433 29.239 29.700 -0.047 0.000 0.746 15 E HN 0.557 nan 8.360 nan 0.000 0.452 16 S N 0.430 116.137 115.700 0.012 0.000 2.387 16 S HA -0.072 4.400 4.470 0.004 0.000 0.226 16 S C 2.252 176.888 174.600 0.061 0.000 1.026 16 S CA 0.722 58.941 58.200 0.033 0.000 0.972 16 S CB -0.074 63.149 63.200 0.038 0.000 0.814 16 S HN 0.037 nan 8.310 nan 0.000 0.477 17 V N 1.489 121.474 119.914 0.118 0.000 2.270 17 V HA -0.135 3.987 4.120 0.004 0.000 0.245 17 V C 2.333 178.491 176.094 0.107 0.000 1.043 17 V CA 1.426 63.823 62.300 0.161 0.000 1.014 17 V CB -0.715 31.312 31.823 0.341 0.000 0.645 17 V HN 0.320 nan 8.190 nan 0.000 0.447 18 V N 0.829 120.811 119.914 0.114 0.000 2.282 18 V HA -0.284 3.838 4.120 0.004 0.000 0.249 18 V C 2.294 178.355 176.094 -0.055 0.000 1.057 18 V CA 2.327 64.633 62.300 0.009 0.000 1.032 18 V CB -0.842 30.986 31.823 0.009 0.000 0.645 18 V HN 0.589 nan 8.190 nan 0.000 0.447 19 N N -0.263 118.425 118.700 -0.021 0.000 2.270 19 N HA -0.122 4.621 4.740 0.004 0.000 0.181 19 N C 1.827 177.329 175.510 -0.014 0.000 1.016 19 N CA 1.075 54.109 53.050 -0.026 0.000 0.870 19 N CB -0.144 38.336 38.487 -0.013 0.000 0.979 19 N HN 0.606 nan 8.380 nan 0.000 0.431 20 E N 0.218 120.422 120.200 0.007 0.000 2.285 20 E HA -0.042 4.310 4.350 0.004 0.000 0.194 20 E C 1.361 177.979 176.600 0.030 0.000 0.997 20 E CA 0.385 56.797 56.400 0.021 0.000 0.845 20 E CB 0.350 30.070 29.700 0.034 0.000 0.782 20 E HN 0.228 nan 8.360 nan 0.000 0.491 21 V N -1.553 118.373 119.914 0.019 0.000 3.514 21 V HA 0.208 4.330 4.120 0.004 0.000 0.301 21 V C 1.721 177.849 176.094 0.057 0.000 1.346 21 V CA 0.171 62.516 62.300 0.074 0.000 1.156 21 V CB 0.024 31.923 31.823 0.125 0.000 1.029 21 V HN 0.038 nan 8.190 nan 0.000 0.428 22 R N 0.805 121.286 120.500 -0.031 0.000 2.115 22 R HA -0.087 4.255 4.340 0.004 0.000 0.226 22 R C 2.230 178.580 176.300 0.083 0.000 1.100 22 R CA 1.710 57.788 56.100 -0.037 0.000 0.980 22 R CB -0.021 30.244 30.300 -0.058 0.000 0.875 22 R HN 0.741 nan 8.270 nan 0.000 0.445 23 E N -0.007 120.237 120.200 0.074 0.000 2.107 23 E HA -0.169 4.184 4.350 0.004 0.000 0.191 23 E C 0.964 177.626 176.600 0.102 0.000 0.982 23 E CA 1.321 57.766 56.400 0.075 0.000 0.809 23 E CB 0.151 29.880 29.700 0.049 0.000 0.756 23 E HN 0.282 nan 8.360 nan 0.000 0.459 24 D N -0.386 120.095 120.400 0.135 0.000 2.149 24 D HA -0.106 4.537 4.640 0.004 0.000 0.201 24 D C 1.509 177.900 176.300 0.152 0.000 0.972 24 D CA 0.613 54.688 54.000 0.124 0.000 0.835 24 D CB -0.176 40.699 40.800 0.125 0.000 0.966 24 D HN 0.162 nan 8.370 nan 0.000 0.476 25 F N 1.653 121.603 119.950 0.001 0.000 2.102 25 F HA -0.078 4.451 4.527 0.003 0.000 0.298 25 F C 2.335 178.136 175.800 0.002 0.000 1.105 25 F CA 1.120 59.121 58.000 0.001 0.000 1.239 25 F CB -0.194 38.809 39.000 0.006 0.000 0.991 25 F HN -0.021 nan 8.300 nan 0.000 0.474 26 E N -0.473 119.850 120.200 0.205 0.000 2.106 26 E HA -0.182 4.170 4.350 0.004 0.000 0.192 26 E C 1.770 178.406 176.600 0.061 0.000 0.984 26 E CA 0.972 57.438 56.400 0.111 0.000 0.806 26 E CB -0.277 29.474 29.700 0.086 0.000 0.750 26 E HN 0.323 nan 8.360 nan 0.000 0.458 27 N N 0.765 119.498 118.700 0.054 0.000 2.289 27 N HA -0.103 4.640 4.740 0.004 0.000 0.184 27 N C 1.223 176.735 175.510 0.003 0.000 1.016 27 N CA 1.114 54.179 53.050 0.025 0.000 0.872 27 N CB -0.015 38.486 38.487 0.023 0.000 0.973 27 N HN 0.124 nan 8.380 nan 0.000 0.433 28 A N -0.512 122.301 122.820 -0.012 0.000 2.308 28 A HA 0.456 4.778 4.320 0.004 0.000 0.217 28 A C 1.304 178.863 177.584 -0.041 0.000 1.216 28 A CA 0.404 52.411 52.037 -0.050 0.000 0.864 28 A CB -0.323 18.608 19.000 -0.115 0.000 0.902 28 A HN 0.204 nan 8.150 nan 0.000 0.499 29 G N 0.386 109.184 108.800 -0.004 0.000 2.305 29 G HA2 -0.279 3.683 3.960 0.004 0.000 0.287 29 G HA3 -0.279 3.683 3.960 0.004 0.000 0.287 29 G C 0.736 175.641 174.900 0.009 0.000 1.036 29 G CA 0.498 45.604 45.100 0.010 0.000 0.887 29 G HN 0.286 nan 8.290 nan 0.000 0.505 30 I N 0.147 120.721 120.570 0.007 0.000 2.072 30 I HA 0.091 4.263 4.170 0.004 0.000 0.235 30 I C 1.134 177.298 176.117 0.078 0.000 1.058 30 I CA 2.321 63.623 61.300 0.003 0.000 1.320 30 I CB -0.762 37.171 38.000 -0.112 0.000 1.047 30 I HN 0.540 nan 8.210 nan 0.000 0.397 31 D N -2.165 118.330 120.400 0.158 0.000 2.516 31 D HA -0.080 4.562 4.640 0.004 0.000 0.168 31 D C 0.337 176.729 176.300 0.154 0.000 0.803 31 D CA -0.039 54.037 54.000 0.125 0.000 1.087 31 D CB 0.179 41.037 40.800 0.097 0.000 4.924 31 D HN 0.086 nan 8.370 nan 0.000 0.512 32 E N 2.149 122.402 120.200 0.087 0.000 2.106 32 E HA -0.158 4.195 4.350 0.004 0.000 0.192 32 E C 1.506 178.128 176.600 0.037 0.000 0.984 32 E CA 2.060 58.487 56.400 0.046 0.000 0.806 32 E CB 0.118 29.832 29.700 0.022 0.000 0.750 32 E HN 0.414 nan 8.360 nan 0.000 0.458 33 Q N -0.320 119.509 119.800 0.049 0.000 2.224 33 Q HA -0.043 4.300 4.340 0.004 0.000 0.203 33 Q C 1.813 177.852 176.000 0.065 0.000 0.970 33 Q CA 2.011 57.840 55.803 0.043 0.000 0.865 33 Q CB -0.547 28.214 28.738 0.038 0.000 0.922 33 Q HN 0.313 nan 8.270 nan 0.000 0.445 34 T N 0.540 115.159 114.554 0.109 0.000 2.857 34 T HA -0.072 4.280 4.350 0.004 0.000 0.266 34 T C 1.461 176.278 174.700 0.194 0.000 1.048 34 T CA 0.979 63.175 62.100 0.159 0.000 1.139 34 T CB -0.246 68.744 68.868 0.202 0.000 0.874 34 T HN 0.259 nan 8.240 nan 0.000 0.455 35 L N 1.309 122.611 121.223 0.132 0.000 2.083 35 L HA -0.022 4.320 4.340 0.004 0.000 0.209 35 L C 2.294 179.119 176.870 -0.075 0.000 1.083 35 L CA 1.728 56.471 54.840 -0.163 0.000 0.752 35 L CB -0.719 41.043 42.059 -0.495 0.000 0.899 35 L HN 0.066 nan 8.230 nan 0.000 0.433 36 Q N -0.350 119.437 119.800 -0.022 0.000 2.167 36 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 36 Q C 1.840 177.860 176.000 0.033 0.000 0.970 36 Q CA 1.470 57.273 55.803 -0.001 0.000 0.855 36 Q CB -0.258 28.481 28.738 0.002 0.000 0.911 36 Q HN 0.588 nan 8.270 nan 0.000 0.438 37 D N 0.380 120.812 120.400 0.053 0.000 2.117 37 D HA -0.125 4.518 4.640 0.004 0.000 0.198 37 D C 1.910 178.264 176.300 0.090 0.000 0.982 37 D CA 0.389 54.429 54.000 0.067 0.000 0.828 37 D CB -0.234 40.608 40.800 0.069 0.000 0.967 37 D HN 0.109 nan 8.370 nan 0.000 0.464 38 L N 1.371 122.660 121.223 0.109 0.000 1.989 38 L HA -0.178 4.164 4.340 0.004 0.000 0.211 38 L C 2.010 178.997 176.870 0.196 0.000 1.071 38 L CA 1.920 56.842 54.840 0.137 0.000 0.749 38 L CB -0.574 41.576 42.059 0.152 0.000 0.890 38 L HN -0.106 nan 8.230 nan 0.000 0.431 39 K N -0.669 119.832 120.400 0.168 0.000 2.044 39 K HA -0.237 4.085 4.320 0.004 0.000 0.210 39 K C 1.917 178.600 176.600 0.140 0.000 1.049 39 K CA 1.989 58.388 56.287 0.187 0.000 0.927 39 K CB -0.235 32.307 32.500 0.070 0.000 0.713 39 K HN 0.501 nan 8.250 nan 0.000 0.443 40 N N 0.703 119.458 118.700 0.093 0.000 2.216 40 N HA -0.102 4.641 4.740 0.004 0.000 0.183 40 N C 1.985 177.549 175.510 0.091 0.000 1.017 40 N CA 1.257 54.346 53.050 0.066 0.000 0.861 40 N CB -0.106 38.407 38.487 0.043 0.000 0.986 40 N HN 0.292 nan 8.380 nan 0.000 0.428 41 I N -0.234 120.407 120.570 0.119 0.000 2.252 41 I HA -0.221 3.952 4.170 0.004 0.000 0.245 41 I C 2.386 178.615 176.117 0.186 0.000 1.102 41 I CA 0.709 62.080 61.300 0.118 0.000 1.385 41 I CB -0.205 37.852 38.000 0.096 0.000 1.064 41 I HN 0.201 nan 8.210 nan 0.000 0.414 42 W N 2.232 123.529 121.300 -0.004 0.000 2.333 42 W HA -0.235 4.427 4.660 0.002 0.000 0.316 42 W C 2.529 179.037 176.519 -0.018 0.000 1.215 42 W CA 1.513 58.849 57.345 -0.015 0.000 1.278 42 W CB -0.834 28.614 29.460 -0.020 0.000 1.154 42 W HN 0.168 nan 8.180 nan 0.000 0.486 43 Q N 0.002 119.836 119.800 0.057 0.000 2.124 43 Q HA -0.245 4.097 4.340 0.004 0.000 0.202 43 Q C 2.250 178.249 176.000 -0.001 0.000 0.977 43 Q CA 2.049 57.798 55.803 -0.090 0.000 0.850 43 Q CB -0.463 28.210 28.738 -0.108 0.000 0.901 43 Q HN 0.371 nan 8.270 nan 0.000 0.429 44 K N 1.518 121.945 120.400 0.046 0.000 2.002 44 K HA -0.177 4.146 4.320 0.004 0.000 0.209 44 K C 1.750 178.383 176.600 0.056 0.000 1.048 44 K CA 1.370 57.684 56.287 0.044 0.000 0.930 44 K CB 0.064 32.593 32.500 0.049 0.000 0.714 44 K HN -0.028 nan 8.250 nan 0.000 0.438 45 K N 0.443 120.895 120.400 0.087 0.000 2.209 45 K HA -0.122 4.201 4.320 0.004 0.000 0.204 45 K C 2.028 178.678 176.600 0.084 0.000 1.048 45 K CA 0.821 57.160 56.287 0.086 0.000 0.940 45 K CB -0.083 32.480 32.500 0.105 0.000 0.729 45 K HN 0.111 nan 8.250 nan 0.000 0.451 46 L N 0.862 122.136 121.223 0.085 0.000 2.072 46 L HA -0.114 4.228 4.340 0.004 0.000 0.205 46 L C 1.938 178.838 176.870 0.049 0.000 1.079 46 L CA 1.885 56.756 54.840 0.052 0.000 0.752 46 L CB -0.628 41.415 42.059 -0.027 0.000 0.906 46 L HN 0.041 nan 8.230 nan 0.000 0.436 47 T N -0.501 114.075 114.554 0.035 0.000 2.788 47 T HA -0.114 4.238 4.350 0.004 0.000 0.268 47 T C 0.876 175.597 174.700 0.035 0.000 1.044 47 T CA 0.723 62.842 62.100 0.032 0.000 1.139 47 T CB -0.206 68.673 68.868 0.019 0.000 0.867 47 T HN 0.409 nan 8.240 nan 0.000 0.454 48 E N 0.000 120.222 120.200 0.037 0.000 2.725 48 E HA 0.000 4.352 4.350 0.004 0.000 0.291 48 E CA 0.000 56.420 56.400 0.034 0.000 0.976 48 E CB 0.000 29.721 29.700 0.034 0.000 0.812 48 E HN 0.000 nan 8.360 nan 0.000 0.440