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 2hv8_1_F DATA FIRST_RESID 716 DATA SEQUENCE SRDELMEAIQ KQEEINFRLQ DYIDRIIVAI METNPSILEV K 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 716 S HA 0.000 nan 4.470 nan 0.000 0.327 716 S C 0.000 174.598 174.600 -0.003 0.000 1.055 716 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 716 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 717 R N 0.497 120.995 120.500 -0.002 0.000 2.103 717 R HA -0.157 4.184 4.340 0.001 0.000 0.242 717 R C 1.311 177.609 176.300 -0.003 0.000 1.142 717 R CA 2.246 58.344 56.100 -0.002 0.000 0.960 717 R CB -0.294 30.005 30.300 -0.002 0.000 0.858 717 R HN 0.831 nan 8.270 nan 0.000 0.439 718 D N -0.368 120.030 120.400 -0.004 0.000 2.123 718 D HA -0.196 4.445 4.640 0.001 0.000 0.196 718 D C 1.953 178.250 176.300 -0.006 0.000 0.992 718 D CA 1.962 55.959 54.000 -0.005 0.000 0.833 718 D CB 0.166 40.962 40.800 -0.005 0.000 0.954 718 D HN 0.572 nan 8.370 nan 0.000 0.455 719 E N 0.864 121.061 120.200 -0.005 0.000 2.072 719 E HA -0.109 4.241 4.350 0.001 0.000 0.191 719 E C 2.408 179.005 176.600 -0.005 0.000 0.985 719 E CA 0.696 57.093 56.400 -0.005 0.000 0.801 719 E CB -0.940 28.757 29.700 -0.004 0.000 0.750 719 E HN 0.335 nan 8.360 nan 0.000 0.452 720 L N -0.561 120.660 121.223 -0.004 0.000 2.083 720 L HA -0.153 4.187 4.340 0.001 0.000 0.209 720 L C 2.877 179.745 176.870 -0.003 0.000 1.083 720 L CA 1.187 56.026 54.840 -0.003 0.000 0.752 720 L CB -0.343 41.715 42.059 -0.002 0.000 0.899 720 L HN 0.303 nan 8.230 nan 0.000 0.433 721 M N -0.290 119.307 119.600 -0.005 0.000 2.175 721 M HA -0.152 4.328 4.480 0.001 0.000 0.264 721 M C 2.631 178.925 176.300 -0.010 0.000 1.063 721 M CA 2.126 57.422 55.300 -0.006 0.000 1.119 721 M CB -1.334 31.262 32.600 -0.007 0.000 1.377 721 M HN 0.379 nan 8.290 nan 0.000 0.415 722 E N 0.276 120.470 120.200 -0.010 0.000 2.152 722 E HA 0.095 4.446 4.350 0.001 0.000 0.192 722 E C 2.187 178.780 176.600 -0.011 0.000 0.983 722 E CA 1.359 57.751 56.400 -0.012 0.000 0.818 722 E CB -0.796 28.897 29.700 -0.011 0.000 0.758 722 E HN 0.593 nan 8.360 nan 0.000 0.467 723 A N 0.432 123.248 122.820 -0.007 0.000 1.930 723 A HA 0.074 4.394 4.320 0.001 0.000 0.217 723 A C 2.457 180.039 177.584 -0.003 0.000 1.175 723 A CA 1.325 53.359 52.037 -0.005 0.000 0.627 723 A CB -0.318 18.681 19.000 -0.003 0.000 0.815 723 A HN 0.497 nan 8.150 nan 0.000 0.443 724 I N -0.518 120.051 120.570 -0.003 0.000 2.179 724 I HA -0.296 3.874 4.170 0.001 0.000 0.242 724 I C 3.327 179.441 176.117 -0.005 0.000 1.088 724 I CA 1.584 62.884 61.300 0.000 0.000 1.357 724 I CB -0.662 37.338 38.000 0.000 0.000 1.051 724 I HN 0.537 nan 8.210 nan 0.000 0.409 725 Q N 1.215 121.006 119.800 -0.016 0.000 2.096 725 Q HA -0.290 4.050 4.340 0.001 0.000 0.204 725 Q C 2.512 178.493 176.000 -0.031 0.000 0.982 725 Q CA 2.704 58.487 55.803 -0.032 0.000 0.850 725 Q CB -1.302 27.413 28.738 -0.038 0.000 0.901 725 Q HN 0.624 nan 8.270 nan 0.000 0.422 726 K N 0.348 120.737 120.400 -0.018 0.000 2.057 726 K HA -0.170 4.151 4.320 0.001 0.000 0.207 726 K C 2.151 178.751 176.600 0.001 0.000 1.049 726 K CA 1.681 57.961 56.287 -0.012 0.000 0.931 726 K CB -0.569 31.926 32.500 -0.008 0.000 0.714 726 K HN 0.640 nan 8.250 nan 0.000 0.440 727 Q N 0.071 119.876 119.800 0.008 0.000 2.119 727 Q HA -0.111 4.229 4.340 0.001 0.000 0.201 727 Q C 2.039 178.067 176.000 0.047 0.000 0.972 727 Q CA 1.681 57.498 55.803 0.023 0.000 0.847 727 Q CB -0.068 28.682 28.738 0.021 0.000 0.903 727 Q HN 0.825 nan 8.270 nan 0.000 0.433 728 E N 0.609 120.834 120.200 0.040 0.000 2.110 728 E HA -0.170 4.181 4.350 0.001 0.000 0.193 728 E C 1.896 178.547 176.600 0.085 0.000 0.988 728 E CA 0.818 57.265 56.400 0.079 0.000 0.804 728 E CB 0.065 29.774 29.700 0.015 0.000 0.745 728 E HN 0.442 nan 8.360 nan 0.000 0.458 729 E N 0.478 120.676 120.200 -0.003 0.000 2.072 729 E HA -0.155 4.195 4.350 0.001 0.000 0.191 729 E C 2.106 178.750 176.600 0.074 0.000 0.985 729 E CA 0.731 57.125 56.400 -0.011 0.000 0.801 729 E CB -0.030 29.645 29.700 -0.043 0.000 0.750 729 E HN 0.260 nan 8.360 nan 0.000 0.452 730 I N 1.695 122.301 120.570 0.060 0.000 2.226 730 I HA -0.294 3.877 4.170 0.001 0.000 0.245 730 I C 2.512 178.685 176.117 0.093 0.000 1.100 730 I CA 0.794 62.130 61.300 0.059 0.000 1.374 730 I CB -0.379 37.639 38.000 0.031 0.000 1.057 730 I HN 0.174 nan 8.210 nan 0.000 0.413 731 N N 1.146 119.923 118.700 0.128 0.000 2.084 731 N HA -0.216 4.525 4.740 0.001 0.000 0.190 731 N C 2.033 177.644 175.510 0.168 0.000 1.030 731 N CA 1.731 54.863 53.050 0.136 0.000 0.849 731 N CB -0.116 38.461 38.487 0.150 0.000 1.012 731 N HN 0.136 nan 8.380 nan 0.000 0.423 732 F N 1.741 121.699 119.950 0.013 0.000 2.126 732 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 732 F C 2.683 178.501 175.800 0.030 0.000 1.096 732 F CA 1.153 59.165 58.000 0.019 0.000 1.255 732 F CB -0.303 38.706 39.000 0.015 0.000 0.997 732 F HN 0.033 nan 8.300 nan 0.000 0.479 733 R N -0.181 120.443 120.500 0.206 0.000 2.066 733 R HA -0.113 4.227 4.340 0.001 0.000 0.232 733 R C 2.242 178.606 176.300 0.106 0.000 1.131 733 R CA 1.385 57.564 56.100 0.132 0.000 0.955 733 R CB -0.689 29.666 30.300 0.092 0.000 0.851 733 R HN 0.304 nan 8.270 nan 0.000 0.432 734 L N 0.297 121.562 121.223 0.069 0.000 2.056 734 L HA -0.180 4.161 4.340 0.001 0.000 0.207 734 L C 2.644 179.561 176.870 0.078 0.000 1.078 734 L CA 1.140 56.007 54.840 0.044 0.000 0.749 734 L CB -0.396 41.668 42.059 0.008 0.000 0.901 734 L HN 0.150 nan 8.230 nan 0.000 0.433 735 Q N 0.470 120.290 119.800 0.035 0.000 2.119 735 Q HA -0.242 4.098 4.340 0.001 0.000 0.201 735 Q C 1.684 177.688 176.000 0.006 0.000 0.972 735 Q CA 2.045 57.845 55.803 -0.006 0.000 0.847 735 Q CB -0.154 28.529 28.738 -0.093 0.000 0.903 735 Q HN 0.467 nan 8.270 nan 0.000 0.433 736 D N -1.530 118.884 120.400 0.023 0.000 2.117 736 D HA -0.218 4.422 4.640 0.001 0.000 0.197 736 D C 1.679 178.022 176.300 0.071 0.000 0.987 736 D CA 1.163 55.182 54.000 0.032 0.000 0.829 736 D CB -0.324 40.510 40.800 0.057 0.000 0.961 736 D HN 0.419 nan 8.370 nan 0.000 0.460 737 Y N 0.645 120.941 120.300 -0.006 0.000 2.114 737 Y HA -0.195 4.356 4.550 0.001 0.000 0.282 737 Y C 2.051 177.945 175.900 -0.009 0.000 1.165 737 Y CA 1.799 59.898 58.100 -0.003 0.000 1.148 737 Y CB -0.197 38.265 38.460 0.003 0.000 0.972 737 Y HN 0.063 nan 8.280 nan 0.000 0.504 738 I N -0.114 120.566 120.570 0.184 0.000 2.179 738 I HA -0.315 3.856 4.170 0.001 0.000 0.242 738 I C 1.907 178.022 176.117 -0.003 0.000 1.088 738 I CA 1.630 62.983 61.300 0.088 0.000 1.357 738 I CB -0.486 37.564 38.000 0.083 0.000 1.051 738 I HN 0.187 nan 8.210 nan 0.000 0.409 739 D N 0.701 121.095 120.400 -0.010 0.000 2.182 739 D HA -0.149 4.492 4.640 0.001 0.000 0.201 739 D C 2.319 178.589 176.300 -0.049 0.000 0.986 739 D CA 1.055 55.036 54.000 -0.032 0.000 0.847 739 D CB -0.233 40.544 40.800 -0.038 0.000 0.942 739 D HN 0.275 nan 8.370 nan 0.000 0.467 740 R N -0.055 120.402 120.500 -0.071 0.000 2.092 740 R HA -0.004 4.336 4.340 0.001 0.000 0.231 740 R C 2.430 178.665 176.300 -0.110 0.000 1.119 740 R CA 0.619 56.662 56.100 -0.095 0.000 0.970 740 R CB -0.152 30.071 30.300 -0.128 0.000 0.864 740 R HN 0.257 nan 8.270 nan 0.000 0.440 741 I N 0.477 120.967 120.570 -0.133 0.000 2.233 741 I HA -0.250 3.920 4.170 0.001 0.000 0.243 741 I C 2.073 178.153 176.117 -0.062 0.000 1.093 741 I CA 0.866 62.101 61.300 -0.109 0.000 1.380 741 I CB -0.196 37.738 38.000 -0.111 0.000 1.067 741 I HN 0.066 nan 8.210 nan 0.000 0.413 742 I N 0.258 120.800 120.570 -0.047 0.000 2.208 742 I HA -0.238 3.933 4.170 0.001 0.000 0.245 742 I C 2.714 178.813 176.117 -0.031 0.000 1.097 742 I CA 1.453 62.735 61.300 -0.031 0.000 1.363 742 I CB -1.150 36.837 38.000 -0.023 0.000 1.051 742 I HN 0.122 nan 8.210 nan 0.000 0.413 743 V N 1.282 121.175 119.914 -0.035 0.000 2.407 743 V HA -0.232 3.889 4.120 0.001 0.000 0.248 743 V C 2.696 178.772 176.094 -0.030 0.000 1.055 743 V CA 1.899 64.180 62.300 -0.030 0.000 1.049 743 V CB -0.478 31.326 31.823 -0.031 0.000 0.662 743 V HN 0.426 nan 8.190 nan 0.000 0.455 744 A N -0.056 122.742 122.820 -0.037 0.000 1.902 744 A HA -0.160 4.160 4.320 0.001 0.000 0.217 744 A C 2.098 179.666 177.584 -0.027 0.000 1.181 744 A CA 2.136 54.153 52.037 -0.034 0.000 0.623 744 A CB -0.582 18.392 19.000 -0.043 0.000 0.818 744 A HN 0.604 nan 8.150 nan 0.000 0.443 745 I N -0.820 119.734 120.570 -0.026 0.000 2.226 745 I HA -0.301 3.869 4.170 0.001 0.000 0.245 745 I C 2.671 178.778 176.117 -0.017 0.000 1.100 745 I CA 1.550 62.838 61.300 -0.020 0.000 1.374 745 I CB -0.383 37.606 38.000 -0.018 0.000 1.057 745 I HN 0.324 nan 8.210 nan 0.000 0.413 746 M N -0.040 119.550 119.600 -0.018 0.000 2.149 746 M HA -0.220 4.260 4.480 0.001 0.000 0.261 746 M C 1.612 177.904 176.300 -0.014 0.000 1.064 746 M CA 1.794 57.085 55.300 -0.015 0.000 1.102 746 M CB -0.347 32.244 32.600 -0.016 0.000 1.369 746 M HN 0.199 nan 8.290 nan 0.000 0.408 747 E N -0.978 119.213 120.200 -0.015 0.000 2.474 747 E HA -0.009 4.342 4.350 0.001 0.000 0.195 747 E C 1.460 178.052 176.600 -0.013 0.000 1.039 747 E CA 0.957 57.349 56.400 -0.014 0.000 0.881 747 E CB 0.310 30.001 29.700 -0.015 0.000 0.970 747 E HN 0.604 nan 8.360 nan 0.000 0.486 748 T N -2.738 111.809 114.554 -0.013 0.000 3.177 748 T HA 0.063 4.413 4.350 0.001 0.000 0.262 748 T C 0.705 175.399 174.700 -0.010 0.000 0.959 748 T CA -0.271 61.822 62.100 -0.012 0.000 0.996 748 T CB 0.201 69.061 68.868 -0.013 0.000 1.185 748 T HN -0.078 nan 8.240 nan 0.000 0.486 749 N N 2.060 120.754 118.700 -0.010 0.000 2.666 749 N HA 0.349 5.089 4.740 0.001 0.000 0.253 749 N C -2.396 173.109 175.510 -0.009 0.000 1.621 749 N CA -1.633 51.411 53.050 -0.009 0.000 0.785 749 N CB 1.453 39.934 38.487 -0.008 0.000 1.332 749 N HN 0.058 nan 8.380 nan 0.000 0.514 750 P HA -0.095 nan 4.420 nan 0.000 0.222 750 P C 1.075 178.371 177.300 -0.007 0.000 1.147 750 P CA 0.850 63.945 63.100 -0.008 0.000 0.790 750 P CB 0.154 31.849 31.700 -0.008 0.000 0.780 751 S N -0.025 115.672 115.700 -0.006 0.000 2.442 751 S HA -0.159 4.311 4.470 0.001 0.000 0.236 751 S C 2.318 176.915 174.600 -0.004 0.000 1.007 751 S CA 1.381 59.578 58.200 -0.005 0.000 0.965 751 S CB -1.956 61.242 63.200 -0.004 0.000 0.773 751 S HN 0.169 nan 8.310 nan 0.000 0.504 752 I N 0.790 121.357 120.570 -0.005 0.000 2.916 752 I HA 0.380 4.550 4.170 0.001 0.000 0.267 752 I C 2.237 178.351 176.117 -0.004 0.000 1.263 752 I CA 1.109 62.407 61.300 -0.004 0.000 1.471 752 I CB -1.301 36.696 38.000 -0.005 0.000 1.089 752 I HN 0.506 nan 8.210 nan 0.000 0.468 753 L N -0.391 120.829 121.223 -0.005 0.000 2.592 753 L HA 0.186 4.527 4.340 0.001 0.000 0.227 753 L C 1.203 178.070 176.870 -0.004 0.000 1.127 753 L CA 0.036 54.873 54.840 -0.005 0.000 0.884 753 L CB -0.131 41.924 42.059 -0.007 0.000 1.065 753 L HN 0.594 nan 8.230 nan 0.000 0.457 754 E N 1.263 121.461 120.200 -0.004 0.000 2.360 754 E HA 0.120 4.471 4.350 0.001 0.000 0.269 754 E C -0.666 175.933 176.600 -0.003 0.000 1.022 754 E CA -0.358 56.040 56.400 -0.003 0.000 0.887 754 E CB 1.232 30.930 29.700 -0.003 0.000 0.990 754 E HN -0.101 nan 8.360 nan 0.000 0.426 755 V N 4.262 124.174 119.914 -0.002 0.000 2.372 755 V HA 0.300 4.421 4.120 0.001 0.000 0.261 755 V C 0.794 176.887 176.094 -0.002 0.000 1.055 755 V CA 0.172 62.471 62.300 -0.002 0.000 0.930 755 V CB 0.117 31.939 31.823 -0.002 0.000 1.031 755 V HN 0.706 nan 8.190 nan 0.000 0.479 756 K N 0.000 120.399 120.400 -0.001 0.000 0.000 756 K HA 0.000 4.320 4.320 0.001 0.000 0.000 756 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 756 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 756 K HN 0.000 nan 8.250 nan 0.000 0.000