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 2voy_1_K DATA FIRST_RESID 749 DATA SEQUENCE EGRAIYNNMK QFIRYLISSN VGEVVCIFLT AA 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 749 E HA 0.000 nan 4.350 nan 0.000 0.291 749 E C 0.000 176.626 176.600 0.044 0.000 1.382 749 E CA 0.000 56.420 56.400 0.033 0.000 0.976 749 E CB 0.000 29.718 29.700 0.030 0.000 0.812 750 G N 1.970 110.792 108.800 0.037 0.000 2.469 750 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 750 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 750 G C 1.623 176.561 174.900 0.064 0.000 1.136 750 G CA 1.302 46.427 45.100 0.041 0.000 0.759 750 G HN 0.082 nan 8.290 nan 0.000 0.562 751 R N 0.245 120.781 120.500 0.059 0.000 2.052 751 R HA 0.267 4.607 4.340 0.000 0.000 0.224 751 R C 3.107 179.468 176.300 0.102 0.000 1.149 751 R CA 0.741 56.892 56.100 0.086 0.000 0.962 751 R CB -0.605 29.729 30.300 0.056 0.000 0.856 751 R HN 0.281 nan 8.270 nan 0.000 0.433 752 A N 2.560 125.418 122.820 0.064 0.000 1.863 752 A HA -0.256 4.064 4.320 0.000 0.000 0.218 752 A C 2.107 179.725 177.584 0.056 0.000 1.233 752 A CA 1.874 53.941 52.037 0.049 0.000 0.655 752 A CB -0.839 18.184 19.000 0.039 0.000 0.839 752 A HN 0.160 nan 8.150 nan 0.000 0.454 753 I N -1.655 118.957 120.570 0.070 0.000 2.093 753 I HA -0.316 3.854 4.170 0.000 0.000 0.239 753 I C 2.417 178.575 176.117 0.067 0.000 1.026 753 I CA 2.431 63.779 61.300 0.081 0.000 1.295 753 I CB -1.814 36.243 38.000 0.096 0.000 1.007 753 I HN 0.607 nan 8.210 nan 0.000 0.401 754 Y N 2.230 122.521 120.300 -0.015 0.000 2.403 754 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 754 Y C 2.323 178.181 175.900 -0.070 0.000 1.143 754 Y CA 1.418 59.488 58.100 -0.050 0.000 1.257 754 Y CB -0.307 38.129 38.460 -0.040 0.000 0.984 754 Y HN 0.284 nan 8.280 nan 0.000 0.550 755 N N 0.091 118.715 118.700 -0.128 0.000 2.173 755 N HA -0.149 4.591 4.740 0.000 0.000 0.184 755 N C 1.340 176.721 175.510 -0.214 0.000 1.025 755 N CA 1.262 54.206 53.050 -0.176 0.000 0.852 755 N CB -0.440 38.021 38.487 -0.044 0.000 0.998 755 N HN 0.385 nan 8.380 nan 0.000 0.427 756 N N 1.529 120.159 118.700 -0.117 0.000 2.051 756 N HA -0.100 4.640 4.740 0.000 0.000 0.192 756 N C 1.815 177.204 175.510 -0.202 0.000 1.049 756 N CA 0.650 53.672 53.050 -0.046 0.000 0.845 756 N CB -0.624 37.909 38.487 0.077 0.000 1.031 756 N HN 0.208 nan 8.380 nan 0.000 0.425 757 M N 1.586 121.028 119.600 -0.264 0.000 2.405 757 M HA -0.387 4.093 4.480 0.000 0.000 0.256 757 M C 2.084 177.683 176.300 -1.168 0.000 1.067 757 M CA 2.210 57.040 55.300 -0.782 0.000 1.073 757 M CB -0.232 32.156 32.600 -0.353 0.000 1.273 757 M HN 0.165 nan 8.290 nan 0.000 0.443 758 K N -0.388 119.479 120.400 -0.887 0.000 2.001 758 K HA -0.308 4.012 4.320 0.000 0.000 0.223 758 K C 1.907 178.210 176.600 -0.495 0.000 1.055 758 K CA 2.407 58.221 56.287 -0.788 0.000 0.965 758 K CB -0.459 31.549 32.500 -0.820 0.000 0.730 758 K HN 0.494 nan 8.250 nan 0.000 0.449 759 Q N 0.284 119.885 119.800 -0.332 0.000 1.985 759 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 759 Q C 2.213 178.196 176.000 -0.028 0.000 0.996 759 Q CA 2.141 57.861 55.803 -0.138 0.000 0.851 759 Q CB -0.883 27.816 28.738 -0.064 0.000 0.921 759 Q HN 0.698 nan 8.270 nan 0.000 0.418 760 F N 0.205 120.157 119.950 0.003 0.000 2.271 760 F HA -0.156 4.371 4.527 0.000 0.000 0.302 760 F C 1.856 177.722 175.800 0.110 0.000 1.063 760 F CA 0.749 58.805 58.000 0.093 0.000 1.362 760 F CB -0.922 38.116 39.000 0.063 0.000 1.060 760 F HN -0.000 nan 8.300 nan 0.000 0.521 761 I N 0.726 121.214 120.570 -0.137 0.000 2.286 761 I HA -0.185 3.985 4.170 0.000 0.000 0.245 761 I C 2.591 178.729 176.117 0.035 0.000 1.104 761 I CA 1.116 62.392 61.300 -0.041 0.000 1.397 761 I CB -0.463 37.387 38.000 -0.251 0.000 1.072 761 I HN 0.055 nan 8.210 nan 0.000 0.417 762 R N -0.026 120.477 120.500 0.005 0.000 2.096 762 R HA -0.233 4.107 4.340 0.000 0.000 0.235 762 R C 2.364 178.730 176.300 0.109 0.000 1.127 762 R CA 1.700 57.820 56.100 0.034 0.000 0.968 762 R CB -0.818 29.489 30.300 0.012 0.000 0.861 762 R HN 0.350 nan 8.270 nan 0.000 0.440 763 Y N 2.178 122.497 120.300 0.032 0.000 2.049 763 Y HA -0.185 4.365 4.550 0.000 0.000 0.277 763 Y C 1.876 177.804 175.900 0.047 0.000 1.143 763 Y CA 1.437 59.565 58.100 0.046 0.000 1.115 763 Y CB -0.594 37.909 38.460 0.073 0.000 0.975 763 Y HN -0.094 nan 8.280 nan 0.000 0.487 764 L N -0.145 120.933 121.223 -0.241 0.000 2.265 764 L HA -0.204 4.136 4.340 0.000 0.000 0.215 764 L C 2.335 179.109 176.870 -0.160 0.000 1.117 764 L CA 0.491 55.119 54.840 -0.354 0.000 0.782 764 L CB -0.567 41.386 42.059 -0.178 0.000 0.914 764 L HN 0.332 nan 8.230 nan 0.000 0.441 765 I N 0.115 120.646 120.570 -0.064 0.000 2.206 765 I HA -0.212 3.958 4.170 0.000 0.000 0.239 765 I C 2.883 178.976 176.117 -0.039 0.000 1.078 765 I CA 1.759 63.037 61.300 -0.038 0.000 1.367 765 I CB -1.092 36.901 38.000 -0.012 0.000 1.078 765 I HN 0.338 nan 8.210 nan 0.000 0.413 766 S N 1.052 116.741 115.700 -0.019 0.000 2.389 766 S HA -0.282 4.188 4.470 0.000 0.000 0.231 766 S C 2.270 176.857 174.600 -0.022 0.000 1.052 766 S CA 2.245 60.442 58.200 -0.006 0.000 1.053 766 S CB -1.158 62.058 63.200 0.027 0.000 0.886 766 S HN 0.563 nan 8.310 nan 0.000 0.456 767 S N 2.949 118.614 115.700 -0.059 0.000 2.353 767 S HA -0.239 4.231 4.470 0.000 0.000 0.222 767 S C 1.770 176.337 174.600 -0.056 0.000 1.035 767 S CA 1.681 59.838 58.200 -0.071 0.000 1.025 767 S CB -1.262 61.838 63.200 -0.167 0.000 0.902 767 S HN 0.636 nan 8.310 nan 0.000 0.440 768 N N 0.792 119.452 118.700 -0.066 0.000 2.205 768 N HA -0.053 4.687 4.740 0.000 0.000 0.186 768 N C 1.622 177.117 175.510 -0.026 0.000 1.015 768 N CA 1.352 54.376 53.050 -0.044 0.000 0.862 768 N CB -0.461 38.001 38.487 -0.042 0.000 0.986 768 N HN 0.323 nan 8.380 nan 0.000 0.429 769 V N 0.118 120.018 119.914 -0.024 0.000 2.261 769 V HA -0.171 3.949 4.120 0.000 0.000 0.246 769 V C 2.386 178.475 176.094 -0.009 0.000 1.047 769 V CA 2.127 64.416 62.300 -0.018 0.000 1.015 769 V CB -1.295 30.518 31.823 -0.016 0.000 0.642 769 V HN 0.430 nan 8.190 nan 0.000 0.446 770 G N -0.233 108.564 108.800 -0.005 0.000 2.491 770 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 770 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 770 G C 1.356 176.264 174.900 0.013 0.000 1.180 770 G CA 1.219 46.322 45.100 0.007 0.000 0.774 770 G HN 0.609 nan 8.290 nan 0.000 0.562 771 E N 0.001 120.203 120.200 0.004 0.000 2.048 771 E HA -0.195 4.155 4.350 0.000 0.000 0.202 771 E C 2.671 179.285 176.600 0.025 0.000 1.021 771 E CA 1.451 57.857 56.400 0.010 0.000 0.825 771 E CB -0.587 29.111 29.700 -0.003 0.000 0.756 771 E HN 0.253 nan 8.360 nan 0.000 0.454 772 V N 1.399 121.324 119.914 0.019 0.000 2.250 772 V HA -0.318 3.802 4.120 0.000 0.000 0.253 772 V C 2.483 178.619 176.094 0.071 0.000 1.065 772 V CA 1.984 64.303 62.300 0.032 0.000 1.039 772 V CB -0.606 31.219 31.823 0.003 0.000 0.647 772 V HN 0.161 nan 8.190 nan 0.000 0.446 773 V N -0.960 118.988 119.914 0.057 0.000 2.380 773 V HA -0.359 3.761 4.120 0.000 0.000 0.251 773 V C 2.556 178.735 176.094 0.143 0.000 1.063 773 V CA 2.288 64.651 62.300 0.105 0.000 1.055 773 V CB -0.874 30.988 31.823 0.065 0.000 0.657 773 V HN 0.843 nan 8.190 nan 0.000 0.455 774 C N 0.225 119.577 119.300 0.085 0.000 2.413 774 C HA -0.168 4.292 4.460 0.000 0.000 0.277 774 C C 2.581 177.613 174.990 0.070 0.000 1.228 774 C CA 1.123 60.180 59.018 0.065 0.000 1.731 774 C CB -0.995 26.768 27.740 0.039 0.000 2.042 774 C HN 0.533 nan 8.230 nan 0.000 0.468 775 I N 0.479 121.095 120.570 0.077 0.000 2.286 775 I HA -0.097 4.073 4.170 0.000 0.000 0.248 775 I C 2.377 178.556 176.117 0.104 0.000 1.115 775 I CA 1.619 62.961 61.300 0.070 0.000 1.392 775 I CB -1.690 36.350 38.000 0.067 0.000 1.065 775 I HN 0.390 nan 8.210 nan 0.000 0.418 776 F N 2.251 122.200 119.950 -0.002 0.000 2.069 776 F HA -0.230 4.297 4.527 0.000 0.000 0.298 776 F C 2.364 178.164 175.800 -0.001 0.000 1.113 776 F CA 1.761 59.761 58.000 -0.001 0.000 1.214 776 F CB -0.557 38.443 39.000 -0.001 0.000 0.978 776 F HN -0.097 nan 8.300 nan 0.000 0.474 777 L N -0.938 120.265 121.223 -0.035 0.000 1.994 777 L HA -0.229 4.111 4.340 0.000 0.000 0.208 777 L C 2.457 179.242 176.870 -0.143 0.000 1.071 777 L CA 1.872 56.617 54.840 -0.158 0.000 0.745 777 L CB -1.518 40.536 42.059 -0.008 0.000 0.892 777 L HN 0.114 nan 8.230 nan 0.000 0.431 778 T N -0.247 114.271 114.554 -0.061 0.000 2.721 778 T HA -0.262 4.088 4.350 0.000 0.000 0.268 778 T C 1.793 176.445 174.700 -0.080 0.000 1.038 778 T CA 1.713 63.783 62.100 -0.050 0.000 1.145 778 T CB -0.079 68.778 68.868 -0.017 0.000 0.858 778 T HN 0.503 nan 8.240 nan 0.000 0.459 779 A N 0.845 123.598 122.820 -0.112 0.000 1.861 779 A HA 0.597 4.917 4.320 0.000 0.000 0.212 779 A C 1.629 179.092 177.584 -0.202 0.000 1.199 779 A CA 0.889 52.851 52.037 -0.125 0.000 0.613 779 A CB -0.992 17.957 19.000 -0.085 0.000 0.846 779 A HN 0.577 nan 8.150 nan 0.000 0.446 780 A N 0.000 122.587 122.820 -0.388 0.000 0.000 780 A HA 0.000 4.320 4.320 0.000 0.000 0.000 780 A CA 0.000 51.783 52.037 -0.423 0.000 0.000 780 A CB 0.000 18.510 19.000 -0.817 0.000 0.000 780 A HN 0.000 nan 8.150 nan 0.000 0.000