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 2bfx_1_D DATA FIRST_RESID 798 DATA SEQUENCE IPAWASGNLL TQAIRQQYYK PIDVDRMYGT IDSPKLEELF NKS 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 798 I HA 0.000 nan 4.170 nan 0.000 0.288 798 I C 0.000 176.006 176.117 -0.185 0.000 1.063 798 I CA 0.000 61.208 61.300 -0.153 0.000 1.566 798 I CB 0.000 37.898 38.000 -0.170 0.000 1.214 799 P HA 0.348 nan 4.420 nan 0.000 0.269 799 P C 0.774 177.888 177.300 -0.310 0.000 1.211 799 P CA -0.215 62.736 63.100 -0.247 0.000 0.781 799 P CB 0.715 32.212 31.700 -0.339 0.000 0.877 800 A N 2.430 125.179 122.820 -0.118 0.000 1.877 800 A HA -0.148 4.175 4.320 0.004 0.000 0.216 800 A C 1.910 179.456 177.584 -0.063 0.000 1.186 800 A CA 1.590 53.590 52.037 -0.060 0.000 0.620 800 A CB -1.484 17.538 19.000 0.037 0.000 0.822 800 A HN 0.901 nan 8.150 nan 0.000 0.443 801 W N -0.649 120.656 121.300 0.008 0.000 2.387 801 W HA 0.091 4.752 4.660 0.002 0.000 0.272 801 W C 1.214 177.739 176.519 0.009 0.000 1.224 801 W CA 0.922 58.273 57.345 0.010 0.000 1.210 801 W CB -0.608 28.859 29.460 0.011 0.000 1.125 801 W HN 0.415 nan 8.180 nan 0.000 0.572 802 A N 1.181 123.477 122.820 -0.874 0.000 2.462 802 A HA 0.369 4.691 4.320 0.004 0.000 0.261 802 A C 0.428 177.780 177.584 -0.387 0.000 1.323 802 A CA 0.486 51.983 52.037 -0.899 0.000 0.913 802 A CB -0.744 17.297 19.000 -1.598 0.000 1.028 802 A HN 0.231 nan 8.150 nan 0.000 0.511 803 S N -3.214 112.358 115.700 -0.214 0.000 2.565 803 S HA 0.686 5.159 4.470 0.004 0.000 0.269 803 S C 0.594 175.159 174.600 -0.058 0.000 1.153 803 S CA 0.186 58.309 58.200 -0.127 0.000 0.835 803 S CB 0.865 63.982 63.200 -0.139 0.000 1.122 803 S HN 1.940 nan 8.310 nan 0.000 0.462 804 G N 3.024 111.800 108.800 -0.041 0.000 2.651 804 G HA2 -0.457 3.506 3.960 0.004 0.000 0.315 804 G HA3 -0.457 3.506 3.960 0.004 0.000 0.315 804 G C 0.841 175.742 174.900 0.002 0.000 1.258 804 G CA 0.877 45.966 45.100 -0.018 0.000 1.002 804 G HN 1.085 nan 8.290 nan 0.000 0.551 805 N N -0.356 118.349 118.700 0.009 0.000 2.171 805 N HA -0.062 4.680 4.740 0.004 0.000 0.184 805 N C 2.473 178.007 175.510 0.040 0.000 1.021 805 N CA 1.378 54.441 53.050 0.022 0.000 0.854 805 N CB -0.199 38.300 38.487 0.019 0.000 0.994 805 N HN 0.386 nan 8.380 nan 0.000 0.426 806 L N 1.274 122.525 121.223 0.046 0.000 2.079 806 L HA -0.153 4.190 4.340 0.004 0.000 0.210 806 L C 2.465 179.400 176.870 0.108 0.000 1.081 806 L CA 1.000 55.888 54.840 0.079 0.000 0.752 806 L CB -1.553 40.562 42.059 0.094 0.000 0.896 806 L HN 0.325 nan 8.230 nan 0.000 0.433 807 L N -0.363 120.914 121.223 0.090 0.000 2.044 807 L HA -0.127 4.215 4.340 0.004 0.000 0.205 807 L C 2.463 179.388 176.870 0.092 0.000 1.075 807 L CA 1.910 56.819 54.840 0.114 0.000 0.747 807 L CB -0.935 41.158 42.059 0.057 0.000 0.903 807 L HN 0.188 nan 8.230 nan 0.000 0.435 808 T N -0.254 114.335 114.554 0.059 0.000 2.635 808 T HA -0.261 4.092 4.350 0.004 0.000 0.267 808 T C 1.791 176.533 174.700 0.069 0.000 1.040 808 T CA 1.973 64.104 62.100 0.051 0.000 1.156 808 T CB -0.344 68.545 68.868 0.035 0.000 0.863 808 T HN 0.499 nan 8.240 nan 0.000 0.430 809 Q N 0.861 120.703 119.800 0.071 0.000 2.096 809 Q HA -0.085 4.258 4.340 0.004 0.000 0.204 809 Q C 2.782 178.839 176.000 0.095 0.000 0.982 809 Q CA 1.506 57.357 55.803 0.080 0.000 0.850 809 Q CB -0.430 28.350 28.738 0.069 0.000 0.901 809 Q HN 0.594 nan 8.270 nan 0.000 0.422 810 A N 1.184 124.065 122.820 0.102 0.000 1.902 810 A HA -0.167 4.155 4.320 0.004 0.000 0.217 810 A C 2.053 179.700 177.584 0.106 0.000 1.181 810 A CA 1.089 53.190 52.037 0.106 0.000 0.623 810 A CB -0.412 18.668 19.000 0.132 0.000 0.818 810 A HN 0.227 nan 8.150 nan 0.000 0.443 811 I N -0.201 120.432 120.570 0.104 0.000 2.226 811 I HA -0.197 3.976 4.170 0.004 0.000 0.245 811 I C 2.539 178.720 176.117 0.106 0.000 1.100 811 I CA 1.795 63.151 61.300 0.093 0.000 1.374 811 I CB -1.225 36.815 38.000 0.067 0.000 1.057 811 I HN 0.479 nan 8.210 nan 0.000 0.413 812 R N 0.906 121.478 120.500 0.119 0.000 2.081 812 R HA -0.199 4.144 4.340 0.004 0.000 0.235 812 R C 2.234 178.699 176.300 0.275 0.000 1.131 812 R CA 1.517 57.732 56.100 0.192 0.000 0.960 812 R CB -0.147 30.278 30.300 0.208 0.000 0.856 812 R HN 0.418 nan 8.270 nan 0.000 0.436 813 Q N 0.019 119.938 119.800 0.198 0.000 2.096 813 Q HA -0.240 4.103 4.340 0.004 0.000 0.204 813 Q C 2.199 178.291 176.000 0.155 0.000 0.982 813 Q CA 1.906 57.817 55.803 0.180 0.000 0.850 813 Q CB -0.017 28.789 28.738 0.114 0.000 0.901 813 Q HN 0.500 nan 8.270 nan 0.000 0.422 814 Q N -0.731 119.142 119.800 0.121 0.000 2.119 814 Q HA -0.199 4.143 4.340 0.004 0.000 0.201 814 Q C 1.737 177.774 176.000 0.061 0.000 0.972 814 Q CA 1.201 57.055 55.803 0.084 0.000 0.847 814 Q CB -0.040 28.745 28.738 0.078 0.000 0.903 814 Q HN 0.408 nan 8.270 nan 0.000 0.433 815 Y N -0.559 119.696 120.300 -0.074 0.000 2.145 815 Y HA -0.266 4.286 4.550 0.004 0.000 0.286 815 Y C 1.298 177.043 175.900 -0.257 0.000 1.145 815 Y CA 1.784 59.750 58.100 -0.223 0.000 1.148 815 Y CB -0.258 37.959 38.460 -0.406 0.000 0.981 815 Y HN 0.153 nan 8.280 nan 0.000 0.507 816 Y N 0.017 120.362 120.300 0.076 0.000 2.516 816 Y HA 0.088 4.642 4.550 0.006 0.000 0.291 816 Y C 0.587 176.462 175.900 -0.043 0.000 1.131 816 Y CA 0.700 58.793 58.100 -0.012 0.000 1.281 816 Y CB 0.210 38.723 38.460 0.089 0.000 1.013 816 Y HN -0.101 nan 8.280 nan 0.000 0.554 817 K N 0.914 121.370 120.400 0.093 0.000 2.842 817 K HA 0.273 4.596 4.320 0.004 0.000 0.176 817 K C -2.946 173.658 176.600 0.007 0.000 1.080 817 K CA -1.612 54.703 56.287 0.047 0.000 0.954 817 K CB 0.955 33.493 32.500 0.062 0.000 1.203 817 K HN -0.072 nan 8.250 nan 0.000 0.611 818 P HA 0.088 nan 4.420 nan 0.000 0.269 818 P C -0.197 177.091 177.300 -0.021 0.000 1.209 818 P CA -0.545 62.532 63.100 -0.037 0.000 0.776 818 P CB 0.565 32.219 31.700 -0.075 0.000 0.876 819 I N 1.264 121.828 120.570 -0.010 0.000 2.918 819 I HA 0.227 4.399 4.170 0.004 0.000 0.316 819 I C 0.105 176.202 176.117 -0.034 0.000 1.001 819 I CA -0.803 60.481 61.300 -0.026 0.000 1.142 819 I CB 0.884 38.864 38.000 -0.032 0.000 1.356 819 I HN 0.194 nan 8.210 nan 0.000 0.524 820 D N 3.855 124.220 120.400 -0.057 0.000 2.498 820 D HA 0.060 4.703 4.640 0.004 0.000 0.229 820 D C 1.168 177.421 176.300 -0.079 0.000 1.188 820 D CA 0.146 54.112 54.000 -0.057 0.000 1.028 820 D CB 0.153 40.916 40.800 -0.062 0.000 1.087 820 D HN 0.376 nan 8.370 nan 0.000 0.510 821 V N 0.807 120.705 119.914 -0.026 0.000 2.515 821 V HA -0.185 3.938 4.120 0.004 0.000 0.250 821 V C 1.367 177.474 176.094 0.022 0.000 1.058 821 V CA 1.562 63.877 62.300 0.024 0.000 1.064 821 V CB -0.601 31.320 31.823 0.164 0.000 0.675 821 V HN 0.213 nan 8.190 nan 0.000 0.461 822 D N 0.773 121.179 120.400 0.010 0.000 2.149 822 D HA -0.177 4.465 4.640 0.004 0.000 0.198 822 D C 2.250 178.542 176.300 -0.014 0.000 0.990 822 D CA 1.926 55.933 54.000 0.012 0.000 0.839 822 D CB -0.210 40.592 40.800 0.003 0.000 0.948 822 D HN 0.596 nan 8.370 nan 0.000 0.460 823 R N -0.277 120.192 120.500 -0.052 0.000 2.075 823 R HA 0.051 4.394 4.340 0.004 0.000 0.220 823 R C 1.887 178.110 176.300 -0.128 0.000 1.118 823 R CA 0.443 56.500 56.100 -0.071 0.000 0.986 823 R CB -0.140 30.118 30.300 -0.070 0.000 0.884 823 R HN -0.030 nan 8.270 nan 0.000 0.439 824 M N -0.273 119.185 119.600 -0.237 0.000 2.202 824 M HA -0.102 4.380 4.480 0.004 0.000 0.262 824 M C 0.571 176.511 176.300 -0.600 0.000 1.063 824 M CA 1.867 56.883 55.300 -0.473 0.000 1.097 824 M CB 0.043 32.230 32.600 -0.688 0.000 1.382 824 M HN 0.331 nan 8.290 nan 0.000 0.413 825 Y N -3.822 116.469 120.300 -0.015 0.000 2.476 825 Y HA 0.365 4.920 4.550 0.008 0.000 0.274 825 Y C 1.925 177.818 175.900 -0.012 0.000 1.120 825 Y CA -0.054 58.038 58.100 -0.014 0.000 1.214 825 Y CB -0.200 38.251 38.460 -0.014 0.000 1.285 825 Y HN 0.115 nan 8.280 nan 0.000 0.520 826 G N -0.828 108.036 108.800 0.106 0.000 3.181 826 G HA2 0.035 3.998 3.960 0.004 0.000 0.219 826 G HA3 0.035 3.998 3.960 0.004 0.000 0.219 826 G C 1.025 175.943 174.900 0.029 0.000 1.182 826 G CA 0.908 46.046 45.100 0.063 0.000 0.791 826 G HN 0.206 nan 8.290 nan 0.000 0.537 827 T N 0.224 114.789 114.554 0.018 0.000 3.004 827 T HA 0.285 4.638 4.350 0.004 0.000 0.266 827 T C 0.253 174.959 174.700 0.010 0.000 0.986 827 T CA -0.296 61.805 62.100 0.002 0.000 0.902 827 T CB 0.178 69.033 68.868 -0.021 0.000 1.118 827 T HN -0.014 nan 8.240 nan 0.000 0.522 828 I N 2.501 123.089 120.570 0.029 0.000 2.472 828 I HA 0.272 4.444 4.170 0.004 0.000 0.290 828 I C 0.408 176.544 176.117 0.030 0.000 1.016 828 I CA -1.354 59.967 61.300 0.034 0.000 1.348 828 I CB 0.658 38.697 38.000 0.065 0.000 1.417 828 I HN 0.023 nan 8.210 nan 0.000 0.521 829 D N 3.408 123.820 120.400 0.020 0.000 2.419 829 D HA 0.140 4.782 4.640 0.004 0.000 0.236 829 D C -0.372 175.937 176.300 0.015 0.000 1.165 829 D CA 0.514 54.523 54.000 0.015 0.000 0.882 829 D CB 0.668 41.473 40.800 0.009 0.000 1.201 829 D HN 0.423 nan 8.370 nan 0.000 0.443 830 S N 1.125 116.831 115.700 0.011 0.000 2.536 830 S HA 0.541 5.014 4.470 0.004 0.000 0.298 830 S C -2.243 172.357 174.600 0.001 0.000 1.083 830 S CA -1.101 57.103 58.200 0.006 0.000 0.995 830 S CB 2.037 65.242 63.200 0.007 0.000 1.058 830 S HN 0.345 nan 8.310 nan 0.000 0.488 831 P HA 0.258 nan 4.420 nan 0.000 0.274 831 P C -1.001 176.299 177.300 -0.000 0.000 1.231 831 P CA -0.497 62.599 63.100 -0.007 0.000 0.790 831 P CB 0.470 32.157 31.700 -0.020 0.000 0.951 832 K N 1.462 121.866 120.400 0.006 0.000 2.401 832 K HA 0.099 4.421 4.320 0.004 0.000 0.278 832 K C 1.518 178.130 176.600 0.021 0.000 1.018 832 K CA -0.333 55.962 56.287 0.014 0.000 0.981 832 K CB 0.382 32.892 32.500 0.017 0.000 0.933 832 K HN 0.395 nan 8.250 nan 0.000 0.477 833 L N 2.001 123.240 121.223 0.028 0.000 2.187 833 L HA -0.206 4.136 4.340 0.004 0.000 0.213 833 L C 2.300 179.213 176.870 0.072 0.000 1.100 833 L CA 1.268 56.135 54.840 0.045 0.000 0.765 833 L CB -0.313 41.775 42.059 0.047 0.000 0.904 833 L HN 0.761 nan 8.230 nan 0.000 0.437 834 E N 0.356 120.590 120.200 0.057 0.000 2.150 834 E HA -0.209 4.144 4.350 0.004 0.000 0.193 834 E C 1.611 178.257 176.600 0.077 0.000 0.985 834 E CA 1.060 57.498 56.400 0.064 0.000 0.814 834 E CB 0.196 29.921 29.700 0.041 0.000 0.752 834 E HN 0.607 nan 8.360 nan 0.000 0.466 835 E N 0.024 120.257 120.200 0.055 0.000 2.447 835 E HA -0.000 4.352 4.350 0.004 0.000 0.195 835 E C 2.050 178.669 176.600 0.031 0.000 1.028 835 E CA -0.160 56.266 56.400 0.044 0.000 0.876 835 E CB 0.177 29.888 29.700 0.020 0.000 0.885 835 E HN 0.233 nan 8.360 nan 0.000 0.500 836 L N 0.028 121.262 121.223 0.019 0.000 2.089 836 L HA -0.198 4.144 4.340 0.004 0.000 0.213 836 L C 1.466 178.180 176.870 -0.261 0.000 1.079 836 L CA 1.396 56.166 54.840 -0.116 0.000 0.758 836 L CB -0.280 41.692 42.059 -0.144 0.000 0.891 836 L HN 0.184 nan 8.230 nan 0.000 0.433 837 F N -1.051 118.899 119.950 0.001 0.000 2.660 837 F HA 0.123 4.649 4.527 -0.003 0.000 0.302 837 F C 1.087 176.887 175.800 0.001 0.000 1.103 837 F CA -0.412 57.588 58.000 0.001 0.000 1.340 837 F CB -0.135 38.866 39.000 0.001 0.000 1.048 837 F HN 0.075 nan 8.300 nan 0.000 0.551 838 N N 0.034 118.797 118.700 0.104 0.000 2.776 838 N HA 0.211 4.954 4.740 0.004 0.000 0.319 838 N C -0.133 175.393 175.510 0.027 0.000 1.316 838 N CA -0.745 52.346 53.050 0.068 0.000 0.890 838 N CB 0.404 38.927 38.487 0.060 0.000 1.165 838 N HN -0.079 nan 8.380 nan 0.000 0.596 839 K N 0.775 121.188 120.400 0.022 0.000 2.511 839 K HA 0.036 4.359 4.320 0.004 0.000 0.280 839 K C 0.511 177.110 176.600 -0.002 0.000 1.008 839 K CA 0.203 56.495 56.287 0.009 0.000 1.050 839 K CB 0.184 32.690 32.500 0.010 0.000 0.889 839 K HN 0.619 nan 8.250 nan 0.000 0.484 840 S N 0.000 115.694 115.700 -0.009 0.000 2.498 840 S HA 0.000 4.473 4.470 0.004 0.000 0.327 840 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 840 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 840 S HN 0.000 nan 8.310 nan 0.000 0.517