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_C DATA FIRST_RESID 798 DATA SEQUENCE IPAWASGNLL TQAIRQQYYK PIDVDRMYGT IDSPKLEELF N 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 0.000 176.021 176.117 -0.161 0.000 1.063 798 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 798 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 799 P HA 0.109 nan 4.420 nan 0.000 0.261 799 P C 0.612 177.723 177.300 -0.315 0.000 1.173 799 P CA 0.604 63.559 63.100 -0.242 0.000 0.760 799 P CB 0.667 32.149 31.700 -0.363 0.000 0.783 800 A N 4.666 127.421 122.820 -0.107 0.000 1.927 800 A HA -0.188 4.133 4.320 0.000 0.000 0.220 800 A C 1.860 179.419 177.584 -0.043 0.000 1.185 800 A CA 1.797 53.804 52.037 -0.050 0.000 0.639 800 A CB -1.426 17.600 19.000 0.044 0.000 0.820 800 A HN 0.892 nan 8.150 nan 0.000 0.451 801 W N -1.176 120.129 121.300 0.008 0.000 2.421 801 W HA 0.148 4.808 4.660 0.000 0.000 0.270 801 W C 1.509 178.034 176.519 0.009 0.000 1.233 801 W CA 1.016 58.368 57.345 0.010 0.000 1.226 801 W CB -0.805 28.662 29.460 0.012 0.000 1.121 801 W HN 0.417 nan 8.180 nan 0.000 0.579 802 A N 0.769 123.098 122.820 -0.818 0.000 2.308 802 A HA 0.135 4.456 4.320 0.000 0.000 0.217 802 A C 1.125 178.494 177.584 -0.358 0.000 1.216 802 A CA 0.279 51.848 52.037 -0.780 0.000 0.864 802 A CB -0.573 17.617 19.000 -1.349 0.000 0.902 802 A HN 0.111 nan 8.150 nan 0.000 0.499 803 S N -0.202 115.351 115.700 -0.245 0.000 2.549 803 S HA 0.369 4.839 4.470 0.000 0.000 0.283 803 S C 1.732 176.284 174.600 -0.079 0.000 1.320 803 S CA 0.157 58.273 58.200 -0.140 0.000 1.058 803 S CB 0.734 63.877 63.200 -0.095 0.000 0.882 803 S HN 0.688 nan 8.310 nan 0.000 0.498 804 G N 4.938 113.698 108.800 -0.066 0.000 2.783 804 G HA2 -0.369 3.591 3.960 0.000 0.000 0.225 804 G HA3 -0.369 3.591 3.960 0.000 0.000 0.225 804 G C 1.310 176.202 174.900 -0.014 0.000 1.191 804 G CA 1.456 46.534 45.100 -0.037 0.000 0.774 804 G HN 0.799 nan 8.290 nan 0.000 0.632 805 N N 0.370 119.065 118.700 -0.009 0.000 2.244 805 N HA 0.003 4.744 4.740 0.000 0.000 0.183 805 N C 2.251 177.773 175.510 0.021 0.000 1.016 805 N CA 0.717 53.770 53.050 0.006 0.000 0.866 805 N CB -0.259 38.231 38.487 0.005 0.000 0.980 805 N HN 0.337 nan 8.380 nan 0.000 0.430 806 L N 0.129 121.366 121.223 0.023 0.000 2.131 806 L HA -0.023 4.317 4.340 0.000 0.000 0.206 806 L C 2.202 179.118 176.870 0.076 0.000 1.087 806 L CA 0.528 55.401 54.840 0.054 0.000 0.767 806 L CB -0.528 41.572 42.059 0.068 0.000 0.917 806 L HN 0.127 nan 8.230 nan 0.000 0.441 807 L N 0.205 121.464 121.223 0.060 0.000 2.042 807 L HA -0.182 4.158 4.340 0.000 0.000 0.210 807 L C 2.440 179.354 176.870 0.074 0.000 1.076 807 L CA 2.043 56.935 54.840 0.086 0.000 0.749 807 L CB -0.821 41.261 42.059 0.039 0.000 0.893 807 L HN 0.135 nan 8.230 nan 0.000 0.432 808 T N -0.599 113.982 114.554 0.046 0.000 2.720 808 T HA -0.214 4.136 4.350 0.000 0.000 0.268 808 T C 1.828 176.561 174.700 0.055 0.000 1.037 808 T CA 1.704 63.828 62.100 0.039 0.000 1.144 808 T CB -0.213 68.670 68.868 0.025 0.000 0.864 808 T HN 0.475 nan 8.240 nan 0.000 0.444 809 Q N 0.522 120.360 119.800 0.063 0.000 2.079 809 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 809 Q C 2.812 178.865 176.000 0.089 0.000 0.974 809 Q CA 1.454 57.301 55.803 0.073 0.000 0.840 809 Q CB -0.381 28.396 28.738 0.065 0.000 0.898 809 Q HN 0.580 nan 8.270 nan 0.000 0.430 810 A N 1.132 124.010 122.820 0.096 0.000 1.930 810 A HA -0.151 4.169 4.320 0.000 0.000 0.217 810 A C 2.026 179.671 177.584 0.102 0.000 1.175 810 A CA 0.976 53.075 52.037 0.104 0.000 0.627 810 A CB -0.381 18.696 19.000 0.130 0.000 0.815 810 A HN 0.209 nan 8.150 nan 0.000 0.443 811 I N 0.026 120.654 120.570 0.096 0.000 2.252 811 I HA -0.204 3.967 4.170 0.000 0.000 0.245 811 I C 2.558 178.725 176.117 0.084 0.000 1.102 811 I CA 1.872 63.221 61.300 0.082 0.000 1.385 811 I CB -1.228 36.806 38.000 0.058 0.000 1.064 811 I HN 0.534 nan 8.210 nan 0.000 0.414 812 R N 1.002 121.555 120.500 0.088 0.000 2.083 812 R HA -0.197 4.143 4.340 0.000 0.000 0.237 812 R C 2.171 178.605 176.300 0.223 0.000 1.137 812 R CA 1.594 57.772 56.100 0.130 0.000 0.951 812 R CB -0.291 30.105 30.300 0.161 0.000 0.851 812 R HN 0.395 nan 8.270 nan 0.000 0.434 813 Q N 0.070 119.982 119.800 0.187 0.000 2.124 813 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 813 Q C 2.154 178.248 176.000 0.156 0.000 0.977 813 Q CA 1.813 57.728 55.803 0.186 0.000 0.850 813 Q CB 0.017 28.828 28.738 0.121 0.000 0.901 813 Q HN 0.549 nan 8.270 nan 0.000 0.429 814 Q N -0.522 119.351 119.800 0.122 0.000 2.119 814 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 814 Q C 1.753 177.803 176.000 0.084 0.000 0.972 814 Q CA 1.228 57.086 55.803 0.091 0.000 0.847 814 Q CB -0.057 28.732 28.738 0.085 0.000 0.903 814 Q HN 0.410 nan 8.270 nan 0.000 0.433 815 Y N -0.614 119.643 120.300 -0.071 0.000 2.163 815 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 815 Y C 1.311 177.089 175.900 -0.202 0.000 1.136 815 Y CA 1.742 59.727 58.100 -0.191 0.000 1.147 815 Y CB -0.218 38.026 38.460 -0.359 0.000 0.987 815 Y HN 0.163 nan 8.280 nan 0.000 0.509 816 Y N 0.098 120.473 120.300 0.125 0.000 2.395 816 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 816 Y C 0.686 176.564 175.900 -0.036 0.000 1.123 816 Y CA 0.860 58.969 58.100 0.014 0.000 1.227 816 Y CB 0.171 38.691 38.460 0.100 0.000 1.012 816 Y HN -0.082 nan 8.280 nan 0.000 0.552 817 K N 1.097 121.568 120.400 0.118 0.000 2.877 817 K HA 0.228 4.548 4.320 0.000 0.000 0.176 817 K C -2.812 173.798 176.600 0.016 0.000 1.075 817 K CA -1.617 54.703 56.287 0.056 0.000 0.939 817 K CB 0.758 33.298 32.500 0.067 0.000 1.237 817 K HN -0.030 nan 8.250 nan 0.000 0.607 818 P HA 0.112 nan 4.420 nan 0.000 0.274 818 P C 0.060 177.342 177.300 -0.030 0.000 1.231 818 P CA -0.494 62.589 63.100 -0.028 0.000 0.790 818 P CB 0.773 32.435 31.700 -0.064 0.000 0.951 819 I N -1.041 119.510 120.570 -0.032 0.000 2.934 819 I HA 0.379 4.549 4.170 0.000 0.000 0.315 819 I C -0.054 176.017 176.117 -0.077 0.000 0.997 819 I CA -0.665 60.600 61.300 -0.060 0.000 1.184 819 I CB 0.322 38.273 38.000 -0.082 0.000 1.400 819 I HN 0.180 nan 8.210 nan 0.000 0.549 820 D N 3.168 123.509 120.400 -0.097 0.000 2.416 820 D HA 0.118 4.758 4.640 0.000 0.000 0.240 820 D C 1.291 177.504 176.300 -0.145 0.000 1.250 820 D CA -0.191 53.752 54.000 -0.094 0.000 0.967 820 D CB 0.445 41.196 40.800 -0.083 0.000 1.059 820 D HN 0.492 nan 8.370 nan 0.000 0.512 821 V N 1.322 121.170 119.914 -0.110 0.000 2.809 821 V HA -0.108 4.012 4.120 0.000 0.000 0.256 821 V C 1.379 177.432 176.094 -0.068 0.000 1.080 821 V CA 1.080 63.306 62.300 -0.122 0.000 1.102 821 V CB -0.153 31.719 31.823 0.081 0.000 0.705 821 V HN 0.236 nan 8.190 nan 0.000 0.475 822 D N 0.732 121.108 120.400 -0.041 0.000 2.117 822 D HA -0.141 4.499 4.640 0.000 0.000 0.198 822 D C 2.285 178.558 176.300 -0.046 0.000 0.982 822 D CA 1.595 55.583 54.000 -0.019 0.000 0.828 822 D CB -0.125 40.665 40.800 -0.016 0.000 0.967 822 D HN 0.354 nan 8.370 nan 0.000 0.464 823 R N 0.047 120.498 120.500 -0.081 0.000 2.057 823 R HA 0.040 4.380 4.340 0.000 0.000 0.229 823 R C 2.160 178.380 176.300 -0.133 0.000 1.136 823 R CA 0.928 56.975 56.100 -0.088 0.000 0.952 823 R CB -0.361 29.886 30.300 -0.088 0.000 0.848 823 R HN 0.071 nan 8.270 nan 0.000 0.430 824 M N -1.267 118.178 119.600 -0.257 0.000 2.254 824 M HA -0.055 4.425 4.480 0.000 0.000 0.265 824 M C 1.440 177.504 176.300 -0.393 0.000 1.066 824 M CA 1.631 56.680 55.300 -0.418 0.000 1.123 824 M CB -0.515 31.644 32.600 -0.735 0.000 1.388 824 M HN 0.222 nan 8.290 nan 0.000 0.425 825 Y N -1.710 118.581 120.300 -0.015 0.000 2.664 825 Y HA 0.262 4.812 4.550 0.000 0.000 0.278 825 Y C 2.429 178.322 175.900 -0.012 0.000 1.130 825 Y CA 0.117 58.209 58.100 -0.014 0.000 1.260 825 Y CB -0.585 37.866 38.460 -0.014 0.000 1.369 825 Y HN 0.224 nan 8.280 nan 0.000 0.499 826 G N 0.308 109.178 108.800 0.117 0.000 2.432 826 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 826 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 826 G C 1.651 176.573 174.900 0.038 0.000 1.135 826 G CA 1.807 46.946 45.100 0.066 0.000 0.767 826 G HN 0.428 nan 8.290 nan 0.000 0.550 827 T N -1.224 113.342 114.554 0.020 0.000 3.088 827 T HA 0.285 4.635 4.350 0.000 0.000 0.259 827 T C 1.063 175.773 174.700 0.017 0.000 1.122 827 T CA -0.295 61.811 62.100 0.010 0.000 1.095 827 T CB -0.042 68.821 68.868 -0.007 0.000 0.930 827 T HN -0.012 nan 8.240 nan 0.000 0.508 828 I N 2.856 123.446 120.570 0.034 0.000 2.634 828 I HA 0.273 4.443 4.170 0.000 0.000 0.284 828 I C 0.541 176.674 176.117 0.026 0.000 1.124 828 I CA -0.791 60.531 61.300 0.036 0.000 1.417 828 I CB 0.271 38.310 38.000 0.064 0.000 1.396 828 I HN 0.206 nan 8.210 nan 0.000 0.571 829 D N 3.603 124.013 120.400 0.015 0.000 2.400 829 D HA 0.165 4.805 4.640 0.000 0.000 0.238 829 D C -0.483 175.820 176.300 0.004 0.000 1.157 829 D CA 0.719 54.723 54.000 0.008 0.000 0.889 829 D CB 0.764 41.565 40.800 0.002 0.000 1.199 829 D HN 0.482 nan 8.370 nan 0.000 0.436 830 S N 1.476 117.175 115.700 -0.001 0.000 2.568 830 S HA 0.578 5.048 4.470 0.000 0.000 0.293 830 S C -2.411 172.178 174.600 -0.019 0.000 1.089 830 S CA -1.186 57.008 58.200 -0.010 0.000 0.945 830 S CB 1.794 64.990 63.200 -0.007 0.000 1.077 830 S HN 0.430 nan 8.310 nan 0.000 0.485 831 P HA 0.221 nan 4.420 nan 0.000 0.271 831 P C -0.919 176.357 177.300 -0.040 0.000 1.218 831 P CA -0.403 62.672 63.100 -0.042 0.000 0.780 831 P CB 0.457 32.117 31.700 -0.067 0.000 0.901 832 K N 1.426 121.806 120.400 -0.033 0.000 2.355 832 K HA 0.093 4.413 4.320 0.000 0.000 0.270 832 K C 1.617 178.197 176.600 -0.034 0.000 1.003 832 K CA -0.362 55.913 56.287 -0.021 0.000 0.957 832 K CB 0.382 32.876 32.500 -0.010 0.000 0.939 832 K HN 0.394 nan 8.250 nan 0.000 0.482 833 L N 2.214 123.433 121.223 -0.005 0.000 2.079 833 L HA -0.236 4.105 4.340 0.000 0.000 0.210 833 L C 1.932 178.820 176.870 0.030 0.000 1.081 833 L CA 1.508 56.354 54.840 0.011 0.000 0.752 833 L CB -0.428 41.684 42.059 0.088 0.000 0.896 833 L HN 0.703 nan 8.230 nan 0.000 0.433 834 E N 0.320 120.550 120.200 0.050 0.000 2.097 834 E HA -0.257 4.093 4.350 0.000 0.000 0.196 834 E C 2.001 178.614 176.600 0.021 0.000 1.000 834 E CA 1.462 57.906 56.400 0.075 0.000 0.804 834 E CB -0.136 29.593 29.700 0.048 0.000 0.740 834 E HN 0.553 nan 8.360 nan 0.000 0.454 835 E N 0.700 120.875 120.200 -0.043 0.000 2.153 835 E HA -0.162 4.188 4.350 0.000 0.000 0.194 835 E C 2.126 178.619 176.600 -0.179 0.000 0.988 835 E CA 0.639 56.991 56.400 -0.080 0.000 0.811 835 E CB -0.136 29.519 29.700 -0.075 0.000 0.746 835 E HN 0.285 nan 8.360 nan 0.000 0.466 836 L N -0.385 120.622 121.223 -0.360 0.000 2.079 836 L HA -0.181 4.159 4.340 0.000 0.000 0.210 836 L C 1.763 178.160 176.870 -0.787 0.000 1.081 836 L CA 1.391 55.799 54.840 -0.720 0.000 0.752 836 L CB -0.313 41.027 42.059 -1.199 0.000 0.896 836 L HN 0.145 nan 8.230 nan 0.000 0.433 837 F N -1.940 118.010 119.950 0.000 0.000 2.522 837 F HA 0.352 4.879 4.527 0.000 0.000 0.275 837 F C 1.061 176.861 175.800 0.000 0.000 0.890 837 F CA 0.338 58.338 58.000 0.000 0.000 1.157 837 F CB -0.416 38.584 39.000 0.000 0.000 1.117 837 F HN 0.018 nan 8.300 nan 0.000 0.787 838 N N 0.000 118.824 118.700 0.207 0.000 0.000 838 N HA 0.000 4.740 4.740 0.000 0.000 0.000 838 N CA 0.000 nan 53.050 nan 0.000 0.000 838 N CB 0.000 nan 38.487 nan 0.000 0.000 838 N HN 0.000 nan 8.380 nan 0.000 0.000