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 2a9h_1_E DATA FIRST_RESID 802 DATA SEQUENCE FTNVScTTSK EcWSVcQRLH NTSRGKcMNK KcRcYS 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 802 F HA 0.000 4.552 4.527 0.042 0.000 0.279 802 F C 0.000 175.817 175.800 0.029 0.000 0.967 802 F CA 0.000 58.006 58.000 0.011 0.000 1.383 802 F CB 0.000 39.002 39.000 0.004 0.000 1.145 803 T N 1.243 115.938 114.554 0.235 0.000 2.807 803 T HA 0.186 4.613 4.350 0.129 0.000 0.277 803 T C -0.783 173.989 174.700 0.120 0.000 1.006 803 T CA -1.372 60.819 62.100 0.153 0.000 1.006 803 T CB 1.762 70.721 68.868 0.151 0.000 1.274 803 T HN 0.319 8.719 8.240 0.267 0.000 0.569 804 N N 1.976 120.726 118.700 0.084 0.000 2.895 804 N HA -0.013 4.761 4.740 0.057 0.000 0.277 804 N C -1.280 174.260 175.510 0.050 0.000 1.185 804 N CA -0.150 52.935 53.050 0.058 0.000 1.106 804 N CB -0.739 37.774 38.487 0.042 0.000 1.422 804 N HN 0.184 8.611 8.380 0.078 0.000 0.521 805 V N 4.189 124.138 119.914 0.058 0.000 2.398 805 V HA 0.198 4.337 4.120 0.031 0.000 0.286 805 V C -0.392 175.717 176.094 0.026 0.000 1.026 805 V CA -1.604 60.722 62.300 0.043 0.000 0.868 805 V CB 2.493 34.352 31.823 0.060 0.000 0.982 805 V HN -0.271 7.922 8.190 0.072 0.040 0.443 806 S N 6.393 122.099 115.700 0.010 0.000 2.549 806 S HA -0.222 4.249 4.470 0.002 0.000 0.278 806 S C -0.546 174.051 174.600 -0.005 0.000 1.344 806 S CA 1.574 59.774 58.200 -0.001 0.000 1.025 806 S CB 0.492 63.685 63.200 -0.010 0.000 0.851 806 S HN 0.323 8.638 8.310 0.008 0.000 0.530 807 c N 3.687 122.280 118.600 -0.011 0.000 2.383 807 c HA 0.515 5.073 4.570 -0.020 0.000 0.330 807 c C -0.042 174.031 174.090 -0.028 0.000 1.168 807 c CA -0.241 56.077 56.329 -0.017 0.000 1.374 807 c CB -0.158 42.346 42.510 -0.009 0.000 2.014 807 c HN 0.515 8.738 8.230 -0.011 0.000 0.439 808 T N 5.123 119.650 114.554 -0.045 0.000 3.434 808 T HA 0.236 4.563 4.350 -0.039 0.000 0.279 808 T C -0.676 173.983 174.700 -0.069 0.000 0.955 808 T CA 0.198 62.268 62.100 -0.051 0.000 1.048 808 T CB 1.112 69.949 68.868 -0.052 0.000 1.186 808 T HN 0.514 8.834 8.240 -0.055 -0.113 0.485 809 T N 2.990 117.482 114.554 -0.104 0.000 2.864 809 T HA 0.400 4.685 4.350 -0.108 0.000 0.299 809 T C -0.729 173.837 174.700 -0.223 0.000 1.166 809 T CA -1.484 60.528 62.100 -0.146 0.000 1.007 809 T CB 2.888 71.654 68.868 -0.170 0.000 1.219 809 T HN -0.705 7.689 8.240 -0.109 -0.220 0.506 810 S N 1.575 117.113 115.700 -0.271 0.000 2.421 810 S HA -0.101 4.221 4.470 -0.247 0.000 0.224 810 S C 1.206 175.026 174.600 -1.300 0.000 1.035 810 S CA 1.877 59.848 58.200 -0.383 0.000 0.953 810 S CB 0.403 63.596 63.200 -0.012 0.000 0.810 810 S HN 0.263 8.448 8.310 -0.208 0.000 0.497 811 K N 0.421 120.077 120.400 -1.239 0.000 2.152 811 K HA -0.237 1.925 4.320 -3.596 0.000 0.206 811 K C 1.895 177.828 176.600 -1.112 0.000 1.048 811 K CA 2.924 58.193 56.287 -1.697 0.000 0.933 811 K CB -0.282 31.813 32.500 -0.676 0.000 0.721 811 K HN 0.352 8.193 8.250 -0.681 0.000 0.447 812 E N -2.098 117.709 120.200 -0.656 0.000 2.190 812 E HA -0.059 4.134 4.350 -0.262 0.000 0.191 812 E C 1.706 178.133 176.600 -0.287 0.000 0.978 812 E CA 2.087 58.279 56.400 -0.347 0.000 0.839 812 E CB -1.118 28.455 29.700 -0.213 0.000 0.787 812 E HN 0.150 8.141 8.360 -0.584 0.019 0.473 813 c N 0.860 119.238 118.600 -0.370 0.000 2.403 813 c HA -0.240 4.294 4.570 -0.060 0.000 0.279 813 c C 2.375 176.499 174.090 0.056 0.000 1.269 813 c CA 4.681 60.929 56.329 -0.135 0.000 1.774 813 c CB -1.868 40.598 42.510 -0.073 0.000 1.993 813 c HN -0.638 7.197 8.230 -0.505 0.092 0.496 814 W N -2.255 119.063 121.300 0.029 0.000 2.408 814 W HA -0.332 4.356 4.660 0.047 0.000 0.311 814 W C 1.854 178.380 176.519 0.011 0.000 1.190 814 W CA 0.837 58.201 57.345 0.030 0.000 1.321 814 W CB -1.621 27.856 29.460 0.029 0.000 1.143 814 W HN -0.489 7.281 8.180 -0.639 0.027 0.501 815 S N 0.094 115.905 115.700 0.186 0.000 2.402 815 S HA -0.361 4.179 4.470 0.117 0.000 0.233 815 S C 2.132 176.755 174.600 0.039 0.000 1.030 815 S CA 3.868 62.123 58.200 0.091 0.000 1.003 815 S CB -0.532 62.686 63.200 0.031 0.000 0.813 815 S HN -0.598 7.788 8.310 0.126 0.000 0.477 816 V N 1.168 121.095 119.914 0.021 0.000 2.379 816 V HA -0.344 3.759 4.120 -0.029 0.000 0.245 816 V C 1.426 177.486 176.094 -0.057 0.000 1.044 816 V CA 4.061 66.351 62.300 -0.016 0.000 1.036 816 V CB -0.590 31.227 31.823 -0.010 0.000 0.664 816 V HN -0.247 7.935 8.190 0.025 0.023 0.453 817 c N 0.779 119.380 118.600 0.001 0.000 2.432 817 c HA -0.161 4.284 4.570 -0.208 0.000 0.277 817 c C 2.736 176.745 174.090 -0.134 0.000 1.249 817 c CA 3.706 60.000 56.329 -0.058 0.000 1.725 817 c CB -1.862 40.737 42.510 0.148 0.000 2.028 817 c HN -0.679 7.513 8.230 0.081 0.087 0.477 818 Q N -1.299 118.499 119.800 -0.004 0.000 2.124 818 Q HA -0.291 4.167 4.340 0.023 -0.104 0.202 818 Q C 2.802 178.775 176.000 -0.044 0.000 0.977 818 Q CA 3.167 58.973 55.803 0.004 0.000 0.850 818 Q CB -0.375 28.392 28.738 0.047 0.000 0.901 818 Q HN 0.042 8.347 8.270 0.058 0.000 0.429 819 R N -0.883 119.580 120.500 -0.062 0.000 2.062 819 R HA -0.218 4.101 4.340 -0.035 0.000 0.229 819 R C 2.159 178.392 176.300 -0.113 0.000 1.128 819 R CA 1.858 57.921 56.100 -0.063 0.000 0.960 819 R CB -0.223 30.051 30.300 -0.044 0.000 0.855 819 R HN -0.644 7.500 8.270 -0.049 0.096 0.432 820 L N -2.507 118.578 121.223 -0.231 0.000 1.943 820 L HA -0.322 3.928 4.340 -0.150 0.000 0.215 820 L C 1.700 178.420 176.870 -0.251 0.000 1.074 820 L CA 2.884 57.535 54.840 -0.314 0.000 0.759 820 L CB 0.264 41.971 42.059 -0.586 0.000 0.888 820 L HN 0.310 8.281 8.230 -0.243 0.112 0.433 821 H N -6.763 112.317 119.070 0.017 0.000 2.451 821 H HA 0.166 4.724 4.556 0.003 0.000 0.240 821 H C -0.172 175.162 175.328 0.010 0.000 1.071 821 H CA 0.182 56.234 56.048 0.006 0.000 1.477 821 H CB 1.580 31.338 29.762 -0.006 0.000 1.376 821 H HN -0.138 7.501 8.280 -1.067 0.000 0.549 822 N N -2.826 115.984 118.700 0.183 0.000 3.596 822 N HA -0.013 4.894 4.740 0.059 -0.132 0.135 822 N C -1.433 174.154 175.510 0.128 0.000 0.982 822 N CA 0.173 53.287 53.050 0.106 0.000 2.806 822 N CB 0.149 38.683 38.487 0.078 0.000 1.378 822 N HN -0.271 8.315 8.380 0.344 0.000 0.776 823 T N -3.350 111.309 114.554 0.174 0.000 2.838 823 T HA 0.341 4.754 4.350 0.105 0.000 0.292 823 T C -2.295 172.489 174.700 0.140 0.000 1.113 823 T CA -1.549 60.645 62.100 0.158 0.000 1.008 823 T CB 2.511 71.504 68.868 0.208 0.000 1.259 823 T HN -0.569 7.664 8.240 0.164 0.105 0.520 824 S N -1.452 114.321 115.700 0.122 0.000 2.752 824 S HA 0.190 4.782 4.470 0.204 0.000 0.284 824 S C -1.609 173.035 174.600 0.074 0.000 1.189 824 S CA -1.205 57.063 58.200 0.113 0.000 0.835 824 S CB 1.993 65.206 63.200 0.022 0.000 1.192 824 S HN -0.350 8.023 8.310 0.106 0.000 0.506 825 R N 0.305 120.759 120.500 -0.076 0.000 1.933 825 R HA -0.271 3.841 4.340 -0.380 0.000 0.367 825 R C -2.401 174.010 176.300 0.186 0.000 1.206 825 R CA 1.184 57.212 56.100 -0.120 0.000 1.060 825 R CB -0.303 29.895 30.300 -0.170 0.000 3.102 825 R HN 0.391 8.539 8.270 -0.204 0.000 0.490 826 G N 3.147 112.141 108.800 0.324 0.000 2.728 826 G HA2 0.036 4.153 3.960 0.262 0.000 0.294 826 G HA3 0.036 4.373 3.960 0.365 -0.158 0.294 826 G C -2.140 172.912 174.900 0.253 0.000 1.398 826 G CA -0.366 44.921 45.100 0.312 0.000 1.183 826 G HN 0.113 8.690 8.290 0.478 0.000 0.578 827 K N 1.354 121.844 120.400 0.148 0.000 2.234 827 K HA -0.029 4.357 4.320 0.109 0.000 0.251 827 K C -0.885 175.765 176.600 0.082 0.000 1.011 827 K CA 0.196 56.539 56.287 0.093 0.000 0.889 827 K CB 1.676 34.190 32.500 0.023 0.000 1.011 827 K HN 0.055 8.368 8.250 0.105 0.000 0.505 828 c N 0.779 119.405 118.600 0.044 0.000 2.303 828 c HA 0.326 4.916 4.570 0.033 0.000 0.326 828 c C -0.529 173.561 174.090 -0.000 0.000 1.285 828 c CA -0.370 55.972 56.329 0.022 0.000 1.675 828 c CB -0.138 42.376 42.510 0.006 0.000 2.289 828 c HN 0.193 8.446 8.230 0.037 0.000 0.512 829 M N 5.088 124.681 119.600 -0.010 0.000 2.472 829 M HA 0.155 4.619 4.480 -0.027 0.000 0.331 829 M C -0.515 175.774 176.300 -0.019 0.000 1.170 829 M CA -0.307 54.977 55.300 -0.027 0.000 1.009 829 M CB 3.056 35.623 32.600 -0.054 0.000 1.672 829 M HN 0.095 8.383 8.290 -0.002 0.000 0.453 830 N N 1.170 119.858 118.700 -0.019 0.000 2.184 830 N HA -0.285 4.447 4.740 -0.013 0.000 0.190 830 N C 0.764 176.266 175.510 -0.012 0.000 1.011 830 N CA 2.892 55.933 53.050 -0.015 0.000 0.867 830 N CB 0.011 38.490 38.487 -0.014 0.000 0.993 830 N HN 0.283 8.649 8.380 -0.023 0.000 0.433 831 K N -1.854 118.537 120.400 -0.015 0.000 2.017 831 K HA -0.116 4.200 4.320 -0.006 0.000 0.207 831 K C -0.443 176.155 176.600 -0.002 0.000 1.035 831 K CA 1.582 57.863 56.287 -0.009 0.000 0.947 831 K CB 0.687 33.179 32.500 -0.012 0.000 0.749 831 K HN -0.125 8.083 8.250 -0.022 0.029 0.443 832 K N -4.184 116.215 120.400 -0.002 0.000 2.546 832 K HA 0.135 4.521 4.320 0.012 -0.058 0.264 832 K C -0.644 175.969 176.600 0.021 0.000 0.937 832 K CA -1.059 55.237 56.287 0.014 0.000 0.833 832 K CB 2.791 35.309 32.500 0.031 0.000 1.378 832 K HN -0.717 7.525 8.250 -0.014 0.000 0.432 833 c N 4.384 123.005 118.600 0.037 0.000 2.596 833 c HA -0.179 4.419 4.570 0.046 0.000 0.414 833 c C -0.307 173.852 174.090 0.115 0.000 1.396 833 c CA 0.664 57.029 56.329 0.061 0.000 1.698 833 c CB -0.510 42.034 42.510 0.057 0.000 2.572 833 c HN 0.562 8.724 8.230 0.030 0.087 0.604 834 R N 7.111 127.692 120.500 0.136 0.000 2.368 834 R HA 0.314 4.852 4.340 0.330 0.000 0.302 834 R C -0.853 175.688 176.300 0.403 0.000 1.002 834 R CA -1.090 55.170 56.100 0.267 0.000 0.929 834 R CB 2.587 32.900 30.300 0.021 0.000 1.073 834 R HN -0.387 7.943 8.270 0.100 0.000 0.464 835 c N 2.888 121.763 118.600 0.459 0.000 2.401 835 c HA 0.287 5.080 4.570 0.372 0.000 0.365 835 c C -0.442 173.848 174.090 0.333 0.000 1.250 835 c CA 0.047 56.603 56.329 0.379 0.000 2.131 835 c CB 0.001 42.745 42.510 0.391 0.000 2.445 835 c HN 0.440 8.975 8.230 0.509 0.000 0.550 836 Y N 2.016 122.433 120.300 0.194 0.000 2.705 836 Y HA 0.228 4.839 4.550 0.102 0.000 0.332 836 Y C -1.521 174.420 175.900 0.070 0.000 1.157 836 Y CA -1.096 57.080 58.100 0.127 0.000 1.091 836 Y CB 4.382 42.924 38.460 0.137 0.000 1.301 836 Y HN 0.061 8.569 8.280 0.380 0.000 0.488 837 S N 0.000 115.848 115.700 0.247 0.000 2.498 837 S HA 0.000 4.526 4.470 0.094 0.000 0.327 837 S CA 0.000 58.276 58.200 0.126 0.000 1.107 837 S CB 0.000 63.235 63.200 0.059 0.000 0.593 837 S HN 0.000 8.540 8.310 0.383 0.000 0.517