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_C 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 -0.002 0.000 1.182 715 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 715 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 716 S N 5.124 120.824 115.700 -0.001 0.000 2.608 716 S HA 0.411 4.881 4.470 -0.001 0.000 0.261 716 S C 1.090 175.690 174.600 -0.001 0.000 1.314 716 S CA -0.348 57.852 58.200 -0.001 0.000 0.992 716 S CB 1.181 64.381 63.200 -0.000 0.000 0.935 716 S HN 0.687 nan 8.310 nan 0.000 0.564 717 R N 0.535 121.035 120.500 -0.000 0.000 2.081 717 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 717 R C 1.535 177.836 176.300 0.001 0.000 1.131 717 R CA 1.819 57.919 56.100 0.000 0.000 0.960 717 R CB -0.661 29.640 30.300 0.001 0.000 0.856 717 R HN 0.715 nan 8.270 nan 0.000 0.436 718 D N 0.641 121.042 120.400 0.001 0.000 2.117 718 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 718 D C 1.735 178.036 176.300 0.002 0.000 0.987 718 D CA 1.231 55.232 54.000 0.002 0.000 0.829 718 D CB -0.109 40.692 40.800 0.002 0.000 0.961 718 D HN 0.380 nan 8.370 nan 0.000 0.460 719 E N 0.261 120.462 120.200 0.001 0.000 2.110 719 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 719 E C 1.074 177.674 176.600 -0.001 0.000 0.988 719 E CA 0.207 56.607 56.400 0.000 0.000 0.804 719 E CB 0.125 29.825 29.700 -0.001 0.000 0.745 719 E HN 0.235 nan 8.360 nan 0.000 0.458 723 A N 1.491 124.311 122.820 -0.001 0.000 1.930 723 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 723 A C 1.986 179.565 177.584 -0.008 0.000 1.175 723 A CA 1.253 53.288 52.037 -0.004 0.000 0.627 723 A CB -0.516 18.480 19.000 -0.006 0.000 0.815 723 A HN 0.320 nan 8.150 nan 0.000 0.443 724 I N -1.044 119.522 120.570 -0.007 0.000 2.179 724 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 724 I C 2.759 178.871 176.117 -0.009 0.000 1.088 724 I CA 1.721 63.014 61.300 -0.012 0.000 1.357 724 I CB -0.332 37.663 38.000 -0.008 0.000 1.051 724 I HN 0.338 nan 8.210 nan 0.000 0.409 725 Q N 1.365 121.167 119.800 0.004 0.000 2.084 725 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 725 Q C 2.145 178.156 176.000 0.019 0.000 0.978 725 Q CA 1.803 57.618 55.803 0.019 0.000 0.844 725 Q CB -0.197 28.556 28.738 0.026 0.000 0.898 725 Q HN 0.297 nan 8.270 nan 0.000 0.426 726 K N -0.775 119.631 120.400 0.009 0.000 2.026 726 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 726 K C 1.930 178.526 176.600 -0.005 0.000 1.048 726 K CA 1.401 57.693 56.287 0.008 0.000 0.929 726 K CB 0.057 32.558 32.500 0.002 0.000 0.713 726 K HN 0.181 nan 8.250 nan 0.000 0.439 727 Q N 0.661 120.448 119.800 -0.021 0.000 2.167 727 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 727 Q C 1.767 177.720 176.000 -0.078 0.000 0.970 727 Q CA 1.392 57.169 55.803 -0.042 0.000 0.855 727 Q CB 0.027 28.739 28.738 -0.043 0.000 0.911 727 Q HN 0.502 nan 8.270 nan 0.000 0.438 728 E N 0.515 120.665 120.200 -0.083 0.000 2.107 728 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 728 E C 1.870 178.375 176.600 -0.159 0.000 0.982 728 E CA 0.563 56.854 56.400 -0.183 0.000 0.809 728 E CB 0.073 29.704 29.700 -0.114 0.000 0.756 728 E HN 0.400 nan 8.360 nan 0.000 0.459 729 E N 0.884 121.104 120.200 0.033 0.000 2.072 729 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 729 E C 2.065 178.726 176.600 0.102 0.000 0.985 729 E CA 0.703 57.201 56.400 0.163 0.000 0.801 729 E CB 0.041 29.811 29.700 0.117 0.000 0.750 729 E HN 0.194 nan 8.360 nan 0.000 0.452 730 I N 1.673 122.255 120.570 0.020 0.000 2.226 730 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 730 I C 2.625 178.735 176.117 -0.013 0.000 1.100 730 I CA 0.979 62.282 61.300 0.004 0.000 1.374 730 I CB -0.498 37.491 38.000 -0.019 0.000 1.057 730 I HN 0.285 nan 8.210 nan 0.000 0.413 731 N N 1.383 120.028 118.700 -0.093 0.000 2.104 731 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 731 N C 2.071 177.528 175.510 -0.088 0.000 1.024 731 N CA 1.734 54.696 53.050 -0.147 0.000 0.853 731 N CB -0.168 38.145 38.487 -0.290 0.000 1.008 731 N HN 0.287 nan 8.380 nan 0.000 0.424 732 F N 1.019 120.977 119.950 0.014 0.000 2.134 732 F HA -0.041 4.486 4.527 0.000 0.000 0.299 732 F C 2.617 178.434 175.800 0.028 0.000 1.097 732 F CA 0.528 58.539 58.000 0.019 0.000 1.264 732 F CB 0.029 39.037 39.000 0.014 0.000 1.001 732 F HN -0.038 nan 8.300 nan 0.000 0.479 733 R N 0.522 121.149 120.500 0.212 0.000 2.092 733 R HA -0.086 4.253 4.340 -0.001 0.000 0.231 733 R C 2.193 178.568 176.300 0.125 0.000 1.119 733 R CA 0.967 57.149 56.100 0.137 0.000 0.970 733 R CB -1.220 29.128 30.300 0.081 0.000 0.864 733 R HN 0.375 nan 8.270 nan 0.000 0.440 734 L N 0.813 122.090 121.223 0.091 0.000 2.056 734 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 734 L C 2.582 179.535 176.870 0.138 0.000 1.078 734 L CA 1.349 56.246 54.840 0.095 0.000 0.749 734 L CB -0.484 41.599 42.059 0.040 0.000 0.901 734 L HN 0.206 nan 8.230 nan 0.000 0.433 735 Q N -0.161 119.709 119.800 0.116 0.000 2.084 735 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 735 Q C 1.799 177.871 176.000 0.120 0.000 0.978 735 Q CA 1.553 57.423 55.803 0.112 0.000 0.844 735 Q CB -0.120 28.693 28.738 0.124 0.000 0.898 735 Q HN 0.471 nan 8.270 nan 0.000 0.426 736 D N -0.254 120.231 120.400 0.142 0.000 2.117 736 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 736 D C 1.581 177.956 176.300 0.124 0.000 0.987 736 D CA 0.961 55.031 54.000 0.118 0.000 0.829 736 D CB -0.278 40.592 40.800 0.117 0.000 0.961 736 D HN 0.234 nan 8.370 nan 0.000 0.460 737 Y N 1.262 121.582 120.300 0.033 0.000 2.145 737 Y HA -0.131 4.418 4.550 -0.001 0.000 0.286 737 Y C 2.228 178.139 175.900 0.019 0.000 1.145 737 Y CA 1.149 59.262 58.100 0.023 0.000 1.148 737 Y CB -0.345 38.128 38.460 0.021 0.000 0.981 737 Y HN -0.092 nan 8.280 nan 0.000 0.507 738 I N -0.006 120.626 120.570 0.104 0.000 2.163 738 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 738 I C 1.926 178.014 176.117 -0.048 0.000 1.085 738 I CA 1.760 63.069 61.300 0.015 0.000 1.347 738 I CB -0.446 37.589 38.000 0.059 0.000 1.044 738 I HN 0.210 nan 8.210 nan 0.000 0.408 739 D N 0.275 120.665 120.400 -0.017 0.000 2.117 739 D HA -0.199 4.441 4.640 -0.001 0.000 0.197 739 D C 2.192 178.453 176.300 -0.065 0.000 0.987 739 D CA 1.010 54.994 54.000 -0.026 0.000 0.829 739 D CB -0.293 40.509 40.800 0.002 0.000 0.961 739 D HN 0.246 nan 8.370 nan 0.000 0.460 740 R N 0.415 120.853 120.500 -0.104 0.000 2.073 740 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 740 R C 1.973 178.162 176.300 -0.185 0.000 1.134 740 R CA 0.959 56.975 56.100 -0.139 0.000 0.952 740 R CB -0.090 30.107 30.300 -0.171 0.000 0.850 740 R HN 0.092 nan 8.270 nan 0.000 0.433 741 I N 1.209 121.610 120.570 -0.283 0.000 2.353 741 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 741 I C 2.343 178.384 176.117 -0.126 0.000 1.119 741 I CA 0.828 61.981 61.300 -0.246 0.000 1.417 741 I CB -0.895 36.910 38.000 -0.326 0.000 1.078 741 I HN 0.212 nan 8.210 nan 0.000 0.421 742 I N 0.594 121.106 120.570 -0.096 0.000 2.286 742 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 742 I C 2.730 178.820 176.117 -0.046 0.000 1.115 742 I CA 1.054 62.321 61.300 -0.054 0.000 1.392 742 I CB -0.989 36.990 38.000 -0.036 0.000 1.065 742 I HN 0.027 nan 8.210 nan 0.000 0.418 743 V N 1.545 121.429 119.914 -0.051 0.000 2.282 743 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 743 V C 2.864 178.936 176.094 -0.037 0.000 1.057 743 V CA 2.025 64.302 62.300 -0.039 0.000 1.032 743 V CB -1.245 30.554 31.823 -0.040 0.000 0.645 743 V HN 0.474 nan 8.190 nan 0.000 0.447 744 A N -0.172 122.620 122.820 -0.047 0.000 1.883 744 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 744 A C 1.404 178.970 177.584 -0.030 0.000 1.186 744 A CA 1.272 53.286 52.037 -0.039 0.000 0.624 744 A CB -0.489 18.482 19.000 -0.049 0.000 0.822 744 A HN 0.390 nan 8.150 nan 0.000 0.444 748 T N -1.817 112.731 114.554 -0.011 0.000 3.469 748 T HA 0.128 4.478 4.350 -0.001 0.000 0.242 748 T C 0.365 175.060 174.700 -0.008 0.000 0.994 748 T CA 0.147 62.241 62.100 -0.009 0.000 1.152 748 T CB 0.129 68.990 68.868 -0.011 0.000 1.205 748 T HN -0.029 nan 8.240 nan 0.000 0.372 749 N N 2.779 121.474 118.700 -0.008 0.000 2.750 749 N HA 0.414 5.154 4.740 -0.001 0.000 0.253 749 N C -2.333 173.173 175.510 -0.007 0.000 1.408 749 N CA -1.901 51.145 53.050 -0.006 0.000 0.780 749 N CB 1.821 40.305 38.487 -0.005 0.000 1.191 749 N HN 0.118 nan 8.380 nan 0.000 0.511 750 P HA -0.088 nan 4.420 nan 0.000 0.234 750 P C 0.967 178.265 177.300 -0.004 0.000 1.167 750 P CA 0.607 63.704 63.100 -0.006 0.000 0.763 750 P CB 0.221 31.918 31.700 -0.006 0.000 0.835 751 S N 1.310 117.008 115.700 -0.003 0.000 2.419 751 S HA -0.181 4.288 4.470 -0.001 0.000 0.235 751 S C 2.041 176.640 174.600 -0.002 0.000 1.019 751 S CA 1.176 59.375 58.200 -0.002 0.000 0.982 751 S CB -1.706 61.493 63.200 -0.002 0.000 0.789 751 S HN 0.377 nan 8.310 nan 0.000 0.490 752 I N -1.408 119.161 120.570 -0.002 0.000 3.176 752 I HA 0.140 4.309 4.170 -0.001 0.000 0.275 752 I C 1.556 177.673 176.117 -0.001 0.000 1.298 752 I CA 0.902 62.201 61.300 -0.001 0.000 1.445 752 I CB -0.407 37.592 38.000 -0.001 0.000 1.075 752 I HN 0.220 nan 8.210 nan 0.000 0.482 753 L N 1.053 122.275 121.223 -0.002 0.000 2.592 753 L HA 0.238 4.577 4.340 -0.001 0.000 0.227 753 L C 1.086 177.956 176.870 -0.000 0.000 1.127 753 L CA 0.030 54.869 54.840 -0.001 0.000 0.884 753 L CB -0.349 41.708 42.059 -0.003 0.000 1.065 753 L HN 0.348 nan 8.230 nan 0.000 0.457 754 E N 1.609 121.809 120.200 -0.000 0.000 2.373 754 E HA 0.286 4.636 4.350 -0.001 0.000 0.267 754 E C -0.776 175.825 176.600 0.001 0.000 1.032 754 E CA -0.338 56.062 56.400 -0.000 0.000 0.889 754 E CB 1.200 30.900 29.700 -0.000 0.000 0.984 754 E HN 0.019 nan 8.360 nan 0.000 0.425 755 V N 0.697 120.611 119.914 0.001 0.000 2.823 755 V HA 0.705 4.825 4.120 -0.001 0.000 0.312 755 V C -0.595 175.499 176.094 0.001 0.000 1.072 755 V CA -0.857 61.444 62.300 0.001 0.000 0.937 755 V CB 1.833 33.657 31.823 0.001 0.000 1.013 755 V HN 0.723 nan 8.190 nan 0.000 0.430 756 K N 0.000 120.401 120.400 0.001 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 0.001 0.000 0.838 756 K CB 0.000 32.500 32.500 0.001 0.000 1.064 756 K HN 0.000 nan 8.250 nan 0.000 0.543