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 2d7c_1_D DATA FIRST_RESID 715 DATA SEQUENCE VSRDELXEAI QKQEEINFRL QDYIDRIIVA IXETNPSILE VK 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 715 V HA 0.000 nan 4.120 nan 0.000 0.244 715 V C 0.000 176.093 176.094 -0.001 0.000 1.182 715 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 715 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 716 S N 0.333 116.032 115.700 -0.001 0.000 2.690 716 S HA 0.490 4.960 4.470 -0.001 0.000 0.291 716 S C 0.887 175.486 174.600 -0.000 0.000 1.138 716 S CA 0.132 58.332 58.200 -0.001 0.000 1.013 716 S CB 2.130 65.329 63.200 -0.000 0.000 1.053 716 S HN 0.401 nan 8.310 nan 0.000 0.539 717 R N 0.845 121.345 120.500 0.000 0.000 2.092 717 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 717 R C 0.727 177.028 176.300 0.001 0.000 1.119 717 R CA 2.038 58.138 56.100 0.000 0.000 0.970 717 R CB -0.432 29.869 30.300 0.001 0.000 0.864 717 R HN 0.649 nan 8.270 nan 0.000 0.440 718 D N 0.548 120.949 120.400 0.001 0.000 2.117 718 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 718 D C 1.650 177.951 176.300 0.002 0.000 0.982 718 D CA 1.279 55.280 54.000 0.002 0.000 0.828 718 D CB -0.142 40.659 40.800 0.003 0.000 0.967 718 D HN 0.420 nan 8.370 nan 0.000 0.464 719 E N 0.259 120.459 120.200 0.001 0.000 2.110 719 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 719 E C 0.974 177.574 176.600 -0.001 0.000 0.988 719 E CA 0.254 56.654 56.400 -0.000 0.000 0.804 719 E CB 0.063 29.763 29.700 -0.001 0.000 0.745 719 E HN 0.255 nan 8.360 nan 0.000 0.458 723 A N 1.639 124.458 122.820 -0.003 0.000 1.933 723 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 723 A C 2.012 179.588 177.584 -0.012 0.000 1.175 723 A CA 1.382 53.415 52.037 -0.007 0.000 0.628 723 A CB -0.560 18.435 19.000 -0.009 0.000 0.814 723 A HN 0.346 nan 8.150 nan 0.000 0.444 724 I N 0.118 120.681 120.570 -0.012 0.000 2.202 724 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 724 I C 2.821 178.925 176.117 -0.022 0.000 1.091 724 I CA 1.788 63.076 61.300 -0.020 0.000 1.368 724 I CB -0.500 37.491 38.000 -0.015 0.000 1.058 724 I HN 0.571 nan 8.210 nan 0.000 0.410 725 Q N 1.732 121.531 119.800 -0.003 0.000 2.124 725 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 725 Q C 1.980 177.987 176.000 0.012 0.000 0.977 725 Q CA 1.749 57.560 55.803 0.013 0.000 0.850 725 Q CB -0.588 28.168 28.738 0.030 0.000 0.901 725 Q HN 0.392 nan 8.270 nan 0.000 0.429 726 K N -0.245 120.157 120.400 0.004 0.000 2.057 726 K HA -0.240 4.079 4.320 -0.001 0.000 0.206 726 K C 2.234 178.827 176.600 -0.013 0.000 1.050 726 K CA 1.536 57.826 56.287 0.004 0.000 0.935 726 K CB -0.015 32.486 32.500 0.001 0.000 0.715 726 K HN 0.278 nan 8.250 nan 0.000 0.439 727 Q N 1.260 121.041 119.800 -0.032 0.000 2.119 727 Q HA -0.117 4.223 4.340 -0.001 0.000 0.201 727 Q C 1.437 177.375 176.000 -0.102 0.000 0.972 727 Q CA 1.758 57.529 55.803 -0.055 0.000 0.847 727 Q CB 0.110 28.816 28.738 -0.055 0.000 0.903 727 Q HN 0.394 nan 8.270 nan 0.000 0.433 728 E N -0.258 119.863 120.200 -0.131 0.000 2.110 728 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 728 E C 1.753 178.159 176.600 -0.323 0.000 0.988 728 E CA 1.150 57.372 56.400 -0.296 0.000 0.804 728 E CB -0.031 29.518 29.700 -0.252 0.000 0.745 728 E HN 0.396 nan 8.360 nan 0.000 0.458 729 E N 1.472 121.653 120.200 -0.032 0.000 2.047 729 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 729 E C 1.849 178.507 176.600 0.096 0.000 0.987 729 E CA 1.120 57.611 56.400 0.152 0.000 0.799 729 E CB -0.263 29.509 29.700 0.120 0.000 0.752 729 E HN 0.239 nan 8.360 nan 0.000 0.449 730 I N 0.734 121.312 120.570 0.014 0.000 2.226 730 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 730 I C 1.778 177.891 176.117 -0.007 0.000 1.100 730 I CA 1.133 62.437 61.300 0.006 0.000 1.374 730 I CB -0.418 37.571 38.000 -0.017 0.000 1.057 730 I HN 0.164 nan 8.210 nan 0.000 0.413 731 N N 0.646 119.296 118.700 -0.083 0.000 2.166 731 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 731 N C 1.693 177.179 175.510 -0.041 0.000 1.019 731 N CA 1.348 54.332 53.050 -0.111 0.000 0.856 731 N CB -0.418 37.939 38.487 -0.218 0.000 0.993 731 N HN 0.197 nan 8.380 nan 0.000 0.426 732 F N 1.531 121.489 119.950 0.014 0.000 2.171 732 F HA -0.015 4.512 4.527 0.000 0.000 0.300 732 F C 2.197 178.014 175.800 0.028 0.000 1.090 732 F CA 0.842 58.853 58.000 0.019 0.000 1.293 732 F CB -0.175 38.834 39.000 0.015 0.000 1.013 732 F HN -0.028 nan 8.300 nan 0.000 0.486 733 R N 0.196 120.826 120.500 0.217 0.000 2.092 733 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 733 R C 2.313 178.690 176.300 0.127 0.000 1.119 733 R CA 0.913 57.096 56.100 0.139 0.000 0.970 733 R CB -1.173 29.179 30.300 0.086 0.000 0.864 733 R HN 0.347 nan 8.270 nan 0.000 0.440 734 L N 0.820 122.101 121.223 0.097 0.000 2.093 734 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 734 L C 2.539 179.495 176.870 0.144 0.000 1.085 734 L CA 1.302 56.199 54.840 0.095 0.000 0.755 734 L CB -0.444 41.640 42.059 0.042 0.000 0.904 734 L HN 0.212 nan 8.230 nan 0.000 0.435 735 Q N -0.201 119.678 119.800 0.132 0.000 2.119 735 Q HA -0.201 4.138 4.340 -0.001 0.000 0.201 735 Q C 1.746 177.823 176.000 0.129 0.000 0.972 735 Q CA 1.392 57.272 55.803 0.128 0.000 0.847 735 Q CB -0.066 28.763 28.738 0.152 0.000 0.903 735 Q HN 0.448 nan 8.270 nan 0.000 0.433 736 D N -0.143 120.344 120.400 0.146 0.000 2.117 736 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 736 D C 1.556 177.929 176.300 0.121 0.000 0.987 736 D CA 0.993 55.061 54.000 0.114 0.000 0.829 736 D CB -0.271 40.595 40.800 0.110 0.000 0.961 736 D HN 0.233 nan 8.370 nan 0.000 0.460 737 Y N 1.149 121.468 120.300 0.033 0.000 2.181 737 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 737 Y C 2.211 178.122 175.900 0.020 0.000 1.146 737 Y CA 1.152 59.266 58.100 0.023 0.000 1.164 737 Y CB -0.305 38.168 38.460 0.021 0.000 0.982 737 Y HN -0.082 nan 8.280 nan 0.000 0.515 738 I N -0.028 120.618 120.570 0.125 0.000 2.163 738 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 738 I C 1.898 177.994 176.117 -0.034 0.000 1.085 738 I CA 1.742 63.065 61.300 0.038 0.000 1.347 738 I CB -0.424 37.621 38.000 0.075 0.000 1.044 738 I HN 0.203 nan 8.210 nan 0.000 0.408 739 D N 0.256 120.650 120.400 -0.009 0.000 2.144 739 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 739 D C 2.173 178.435 176.300 -0.063 0.000 0.984 739 D CA 0.942 54.929 54.000 -0.022 0.000 0.834 739 D CB -0.303 40.498 40.800 0.002 0.000 0.955 739 D HN 0.255 nan 8.370 nan 0.000 0.465 740 R N 0.533 120.970 120.500 -0.105 0.000 2.073 740 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 740 R C 1.966 178.157 176.300 -0.181 0.000 1.134 740 R CA 1.033 57.046 56.100 -0.145 0.000 0.952 740 R CB -0.115 30.067 30.300 -0.197 0.000 0.850 740 R HN 0.090 nan 8.270 nan 0.000 0.433 741 I N 1.232 121.642 120.570 -0.266 0.000 2.439 741 I HA -0.210 3.959 4.170 -0.001 0.000 0.251 741 I C 2.373 178.423 176.117 -0.112 0.000 1.139 741 I CA 0.785 61.954 61.300 -0.218 0.000 1.438 741 I CB -0.897 36.943 38.000 -0.266 0.000 1.085 741 I HN 0.222 nan 8.210 nan 0.000 0.427 742 I N 0.658 121.177 120.570 -0.085 0.000 2.286 742 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 742 I C 2.715 178.807 176.117 -0.041 0.000 1.115 742 I CA 1.114 62.386 61.300 -0.047 0.000 1.392 742 I CB -0.905 37.077 38.000 -0.029 0.000 1.065 742 I HN 0.033 nan 8.210 nan 0.000 0.418 743 V N 1.439 121.324 119.914 -0.048 0.000 2.287 743 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 743 V C 2.844 178.916 176.094 -0.036 0.000 1.053 743 V CA 1.877 64.154 62.300 -0.037 0.000 1.027 743 V CB -1.176 30.623 31.823 -0.039 0.000 0.646 743 V HN 0.464 nan 8.190 nan 0.000 0.447 744 A N -0.492 122.300 122.820 -0.047 0.000 1.908 744 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 744 A C 1.434 179.000 177.584 -0.030 0.000 1.181 744 A CA 1.183 53.196 52.037 -0.040 0.000 0.627 744 A CB -0.454 18.516 19.000 -0.051 0.000 0.818 744 A HN 0.486 nan 8.150 nan 0.000 0.445 748 T N -1.955 112.592 114.554 -0.011 0.000 3.449 748 T HA 0.134 4.483 4.350 -0.001 0.000 0.268 748 T C 0.360 175.056 174.700 -0.007 0.000 0.996 748 T CA 0.172 62.266 62.100 -0.009 0.000 1.125 748 T CB 0.183 69.045 68.868 -0.010 0.000 1.172 748 T HN -0.024 nan 8.240 nan 0.000 0.430 749 N N 2.500 121.196 118.700 -0.007 0.000 2.722 749 N HA 0.387 5.126 4.740 -0.001 0.000 0.242 749 N C -2.502 173.005 175.510 -0.006 0.000 1.398 749 N CA -1.633 51.414 53.050 -0.006 0.000 0.755 749 N CB 1.819 40.303 38.487 -0.004 0.000 1.268 749 N HN 0.088 nan 8.380 nan 0.000 0.522 750 P HA -0.050 nan 4.420 nan 0.000 0.237 750 P C 0.930 178.228 177.300 -0.003 0.000 1.178 750 P CA 0.503 63.600 63.100 -0.005 0.000 0.766 750 P CB 0.223 31.920 31.700 -0.005 0.000 0.876 751 S N 1.481 117.180 115.700 -0.002 0.000 2.400 751 S HA -0.190 4.280 4.470 -0.001 0.000 0.232 751 S C 2.039 176.639 174.600 -0.001 0.000 1.025 751 S CA 1.279 59.478 58.200 -0.001 0.000 0.993 751 S CB -1.746 61.453 63.200 -0.001 0.000 0.808 751 S HN 0.379 nan 8.310 nan 0.000 0.478 752 I N -1.364 119.205 120.570 -0.001 0.000 3.176 752 I HA 0.138 4.308 4.170 -0.001 0.000 0.275 752 I C 1.566 177.684 176.117 0.001 0.000 1.298 752 I CA 0.877 62.178 61.300 0.000 0.000 1.445 752 I CB -0.469 37.532 38.000 0.001 0.000 1.075 752 I HN 0.211 nan 8.210 nan 0.000 0.482 753 L N 1.065 122.288 121.223 -0.000 0.000 2.592 753 L HA 0.233 4.573 4.340 -0.001 0.000 0.227 753 L C 1.096 177.967 176.870 0.001 0.000 1.127 753 L CA 0.045 54.885 54.840 0.001 0.000 0.884 753 L CB -0.361 41.697 42.059 -0.001 0.000 1.065 753 L HN 0.349 nan 8.230 nan 0.000 0.457 754 E N 1.541 121.741 120.200 0.001 0.000 2.383 754 E HA 0.293 4.643 4.350 -0.001 0.000 0.264 754 E C -0.798 175.803 176.600 0.002 0.000 1.050 754 E CA -0.358 56.043 56.400 0.001 0.000 0.896 754 E CB 1.227 30.927 29.700 0.001 0.000 0.982 754 E HN 0.012 nan 8.360 nan 0.000 0.424 755 V N 0.615 120.530 119.914 0.002 0.000 2.735 755 V HA 0.679 4.799 4.120 -0.001 0.000 0.310 755 V C -0.621 175.474 176.094 0.002 0.000 1.061 755 V CA -0.881 61.421 62.300 0.002 0.000 0.913 755 V CB 1.777 33.602 31.823 0.003 0.000 1.005 755 V HN 0.696 nan 8.190 nan 0.000 0.428 756 K N 0.000 120.401 120.400 0.002 0.000 2.780 756 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 756 K CA 0.000 56.288 56.287 0.002 0.000 0.838 756 K CB 0.000 32.501 32.500 0.001 0.000 1.064 756 K HN 0.000 nan 8.250 nan 0.000 0.543