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 2jv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMVNTGLPAG WEVRHSNSKN LPYYFNPATR ESRWEPPADT DMETLKMYMA DATA SEQUENCE TYH 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 1 S HA 0.000 4.497 4.470 0.045 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.227 58.200 0.044 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 M N 7.328 126.942 119.600 0.024 0.000 3.093 2 M HA 0.376 4.863 4.480 0.011 0.000 0.336 2 M C -1.528 174.770 176.300 -0.005 0.000 1.637 2 M CA 0.321 55.627 55.300 0.011 0.000 0.543 2 M CB 0.720 33.328 32.600 0.014 0.000 1.571 2 M HN 0.090 8.398 8.290 0.029 0.000 0.431 3 V N -3.035 116.858 119.914 -0.036 0.000 2.960 3 V HA 0.254 4.358 4.120 -0.027 0.000 0.315 3 V C -1.182 174.789 176.094 -0.206 0.000 1.087 3 V CA -1.926 60.331 62.300 -0.071 0.000 0.982 3 V CB 1.968 33.782 31.823 -0.014 0.000 1.039 3 V HN -0.594 7.571 8.190 -0.041 0.000 0.437 4 N N 2.711 121.274 118.700 -0.229 0.000 2.455 4 N HA 0.264 4.726 4.740 -0.463 0.000 0.280 4 N C -0.848 174.293 175.510 -0.616 0.000 1.055 4 N CA 0.066 52.888 53.050 -0.380 0.000 0.961 4 N CB 1.228 39.573 38.487 -0.237 0.000 1.121 4 N HN 0.054 8.367 8.380 -0.112 0.000 0.476 5 T N -2.073 111.966 114.554 -0.858 0.000 2.879 5 T HA 0.119 3.969 4.350 -0.832 0.000 0.290 5 T C 0.534 174.780 174.700 -0.757 0.000 0.993 5 T CA -1.027 60.522 62.100 -0.918 0.000 0.975 5 T CB 2.683 70.915 68.868 -1.059 0.000 0.981 5 T HN 0.065 7.714 8.240 -0.984 0.000 0.439 6 G N 5.198 113.736 108.800 -0.437 0.000 3.325 6 G HA2 0.057 3.829 3.960 -0.315 0.000 0.242 6 G HA3 0.057 4.122 3.960 -0.177 -0.211 0.242 6 G C -1.409 173.368 174.900 -0.204 0.000 1.120 6 G CA 0.008 44.939 45.100 -0.283 0.000 1.778 6 G HN 0.425 8.459 8.290 -0.318 0.065 0.610 7 L N 1.104 122.171 121.223 -0.260 0.000 2.479 7 L HA 0.614 4.883 4.340 -0.119 0.000 0.249 7 L C -0.943 176.015 176.870 0.147 0.000 1.178 7 L CA -2.402 52.378 54.840 -0.099 0.000 0.811 7 L CB 0.497 42.419 42.059 -0.229 0.000 1.187 7 L HN -0.568 7.288 8.230 -0.466 0.095 0.480 8 P HA -0.040 4.452 4.420 0.121 0.000 0.272 8 P C -0.448 176.940 177.300 0.146 0.000 1.223 8 P CA -0.606 62.563 63.100 0.115 0.000 0.784 8 P CB 0.763 32.481 31.700 0.031 0.000 0.923 9 A N 1.278 124.090 122.820 -0.013 0.000 2.032 9 A HA -0.240 3.639 4.320 -0.736 0.000 0.221 9 A C 1.568 178.779 177.584 -0.621 0.000 1.165 9 A CA 1.915 53.708 52.037 -0.408 0.000 0.645 9 A CB 0.007 18.819 19.000 -0.313 0.000 0.807 9 A HN 0.428 8.585 8.150 0.012 0.000 0.453 10 G N -2.145 106.466 108.800 -0.315 0.000 3.284 10 G HA2 -0.094 3.687 3.960 -0.369 0.000 0.251 10 G HA3 -0.094 3.783 3.960 -0.221 -0.050 0.251 10 G C -1.169 173.642 174.900 -0.150 0.000 0.913 10 G CA -1.270 43.660 45.100 -0.284 0.000 1.947 10 G HN 0.265 8.395 8.290 -0.186 0.048 0.635 11 W N -0.344 120.897 121.300 -0.099 0.000 2.449 11 W HA 0.239 4.835 4.660 -0.106 0.000 0.331 11 W C -1.589 174.906 176.519 -0.040 0.000 1.119 11 W CA -2.333 54.949 57.345 -0.106 0.000 1.240 11 W CB 1.236 30.593 29.460 -0.173 0.000 1.251 11 W HN -0.439 7.262 8.180 -0.665 0.080 0.576 12 E N 1.364 121.742 120.200 0.296 0.000 3.064 12 E HA 0.029 4.519 4.350 0.234 0.000 0.362 12 E C -2.078 174.622 176.600 0.167 0.000 1.042 12 E CA 0.114 56.657 56.400 0.239 0.000 0.686 12 E CB 0.817 30.682 29.700 0.275 0.000 1.368 12 E HN -0.018 8.486 8.360 0.240 0.000 0.437 13 V N 7.514 127.494 119.914 0.111 0.000 2.450 13 V HA -0.204 4.127 4.120 0.352 0.000 0.281 13 V C -0.277 175.856 176.094 0.064 0.000 1.019 13 V CA 1.541 63.950 62.300 0.181 0.000 1.062 13 V CB -0.688 31.264 31.823 0.215 0.000 0.979 13 V HN 0.469 8.683 8.190 0.040 0.000 0.477 14 R N 6.164 126.576 120.500 -0.147 0.000 2.810 14 R HA 0.244 4.504 4.340 -0.132 0.000 0.245 14 R C -1.762 174.444 176.300 -0.157 0.000 1.168 14 R CA -2.164 53.719 56.100 -0.360 0.000 1.096 14 R CB 2.728 32.400 30.300 -1.047 0.000 1.259 14 R HN 0.657 8.810 8.270 -0.194 0.000 0.518 15 H N -4.646 114.345 119.070 -0.131 0.000 3.094 15 H HA 0.315 4.950 4.556 0.130 0.000 0.346 15 H C -0.763 174.657 175.328 0.155 0.000 1.238 15 H CA -1.017 55.072 56.048 0.068 0.000 1.209 15 H CB 2.240 32.033 29.762 0.052 0.000 1.911 15 H HN 0.186 8.197 8.280 -0.449 0.000 0.540 16 S N 1.583 117.410 115.700 0.212 0.000 2.593 16 S HA -0.054 4.480 4.470 0.108 0.000 0.269 16 S C 0.352 175.013 174.600 0.102 0.000 1.334 16 S CA 0.432 58.710 58.200 0.130 0.000 1.015 16 S CB 0.580 63.854 63.200 0.124 0.000 0.912 16 S HN 0.083 8.558 8.310 0.275 0.000 0.541 17 N N 1.300 120.033 118.700 0.055 0.000 2.084 17 N HA -0.145 4.626 4.740 0.051 0.000 0.190 17 N C 0.089 175.645 175.510 0.075 0.000 1.030 17 N CA 2.016 55.098 53.050 0.053 0.000 0.849 17 N CB 0.267 38.770 38.487 0.027 0.000 1.012 17 N HN 0.401 8.806 8.380 0.041 0.000 0.423 18 S N -1.779 113.960 115.700 0.065 0.000 2.691 18 S HA 0.085 4.589 4.470 0.057 0.000 0.258 18 S C -0.556 174.078 174.600 0.056 0.000 1.078 18 S CA 0.529 58.762 58.200 0.055 0.000 1.000 18 S CB 1.577 64.799 63.200 0.037 0.000 0.942 18 S HN -0.275 8.068 8.310 0.056 0.000 0.521 19 K N 2.676 123.112 120.400 0.060 0.000 2.295 19 K HA 0.120 4.468 4.320 0.047 0.000 0.270 19 K C -0.496 176.151 176.600 0.079 0.000 1.011 19 K CA 0.440 56.762 56.287 0.059 0.000 0.953 19 K CB 0.463 32.995 32.500 0.053 0.000 0.956 19 K HN -0.545 7.741 8.250 0.060 0.000 0.477 20 N N -0.189 118.550 118.700 0.066 0.000 2.299 20 N HA -0.031 4.751 4.740 0.070 0.000 0.187 20 N C -0.457 175.097 175.510 0.074 0.000 1.099 20 N CA 0.128 53.217 53.050 0.065 0.000 0.867 20 N CB 0.002 38.515 38.487 0.044 0.000 0.974 20 N HN 0.088 8.500 8.380 0.053 0.000 0.477 21 L N 1.368 122.643 121.223 0.086 0.000 2.352 21 L HA 0.510 4.897 4.340 0.078 0.000 0.269 21 L C -1.573 175.373 176.870 0.127 0.000 1.034 21 L CA -2.294 52.600 54.840 0.089 0.000 0.806 21 L CB -0.008 42.096 42.059 0.075 0.000 1.244 21 L HN -0.643 7.639 8.230 0.086 0.000 0.447 22 P HA 0.070 4.690 4.420 0.212 -0.073 0.277 22 P C -1.918 175.407 177.300 0.041 0.000 1.271 22 P CA -0.779 62.385 63.100 0.106 0.000 0.795 22 P CB 1.053 32.830 31.700 0.127 0.000 1.101 23 Y N -6.114 114.129 120.300 -0.095 0.000 2.470 23 Y HA 0.257 4.533 4.550 -0.457 0.000 0.341 23 Y C -2.331 173.548 175.900 -0.035 0.000 1.021 23 Y CA -1.880 56.103 58.100 -0.196 0.000 1.025 23 Y CB 2.046 40.493 38.460 -0.022 0.000 1.266 23 Y HN 0.248 8.369 8.280 -0.072 0.116 0.448 24 Y N 2.001 122.357 120.300 0.094 0.000 2.518 24 Y HA 0.296 4.987 4.550 -0.017 -0.151 0.344 24 Y C -0.759 175.194 175.900 0.088 0.000 0.982 24 Y CA -3.007 55.105 58.100 0.020 0.000 1.234 24 Y CB -1.157 37.299 38.460 -0.007 0.000 1.114 24 Y HN 0.819 8.955 8.280 -0.240 0.000 0.515 25 F N 6.026 126.021 119.950 0.075 0.000 2.456 25 F HA -0.031 4.593 4.527 0.161 0.000 0.358 25 F C -0.824 175.001 175.800 0.042 0.000 1.095 25 F CA -0.234 57.819 58.000 0.088 0.000 1.216 25 F CB 1.467 40.496 39.000 0.048 0.000 1.125 25 F HN 0.603 9.064 8.300 0.268 0.000 0.549 26 N N 8.123 126.500 118.700 -0.537 0.000 2.422 26 N HA 0.358 4.961 4.740 -0.315 -0.052 0.264 26 N C -1.323 173.642 175.510 -0.908 0.000 1.063 26 N CA -3.200 49.528 53.050 -0.537 0.000 0.959 26 N CB 1.101 39.368 38.487 -0.367 0.000 1.087 26 N HN -0.096 7.928 8.380 -0.594 0.000 0.483 27 P HA 0.026 4.347 4.420 -0.166 0.000 0.219 27 P C -0.612 176.569 177.300 -0.198 0.000 1.154 27 P CA 1.510 64.479 63.100 -0.219 0.000 0.826 27 P CB 0.414 32.115 31.700 0.001 0.000 0.795 28 A N -2.815 119.877 122.820 -0.214 0.000 2.147 28 A HA 0.092 4.342 4.320 -0.117 0.000 0.211 28 A C -0.485 177.011 177.584 -0.147 0.000 1.160 28 A CA 0.824 52.766 52.037 -0.158 0.000 0.781 28 A CB 0.699 19.598 19.000 -0.169 0.000 0.842 28 A HN 0.031 8.241 8.150 -0.256 -0.213 0.475 29 T N 0.267 114.709 114.554 -0.188 0.000 2.886 29 T HA 0.164 4.448 4.350 -0.111 0.000 0.292 29 T C -1.751 172.831 174.700 -0.196 0.000 1.012 29 T CA -0.831 61.177 62.100 -0.153 0.000 0.982 29 T CB 2.209 70.998 68.868 -0.131 0.000 1.018 29 T HN -0.743 7.565 8.240 -0.254 -0.220 0.451 30 R N 3.880 124.304 120.500 -0.126 0.000 2.605 30 R HA -0.110 4.133 4.340 -0.162 0.000 0.271 30 R C -0.260 175.987 176.300 -0.089 0.000 1.418 30 R CA 0.773 56.810 56.100 -0.105 0.000 1.102 30 R CB -0.970 29.313 30.300 -0.028 0.000 1.131 30 R HN 0.589 8.808 8.270 -0.085 0.000 0.554 31 E N 3.297 123.405 120.200 -0.154 0.000 2.432 31 E HA 0.214 4.553 4.350 -0.018 0.000 0.279 31 E C -2.271 174.249 176.600 -0.132 0.000 1.099 31 E CA -0.504 55.837 56.400 -0.097 0.000 0.859 31 E CB 3.728 33.373 29.700 -0.091 0.000 1.402 31 E HN -0.254 7.929 8.360 -0.295 0.000 0.451 32 S N -0.917 114.727 115.700 -0.093 0.000 2.570 32 S HA 0.738 5.296 4.470 -0.096 -0.146 0.270 32 S C -1.488 172.774 174.600 -0.564 0.000 1.149 32 S CA -1.106 57.017 58.200 -0.129 0.000 0.837 32 S CB 3.257 66.522 63.200 0.109 0.000 1.124 32 S HN 0.098 8.372 8.310 -0.059 0.000 0.465 33 R N 1.068 121.178 120.500 -0.649 0.000 2.740 33 R HA 0.402 3.349 4.340 -2.322 0.000 0.282 33 R C -0.813 174.994 176.300 -0.822 0.000 0.969 33 R CA -1.905 53.529 56.100 -1.110 0.000 0.918 33 R CB 3.188 33.273 30.300 -0.358 0.000 1.175 33 R HN 0.493 8.512 8.270 -0.239 0.107 0.464 34 W N -0.056 121.277 121.300 0.055 0.000 2.866 34 W HA 0.330 4.889 4.660 -0.168 0.000 0.258 34 W C -0.207 176.241 176.519 -0.118 0.000 1.183 34 W CA 0.705 58.002 57.345 -0.081 0.000 1.451 34 W CB 1.231 30.686 29.460 -0.009 0.000 0.959 34 W HN 0.334 8.010 8.180 -0.839 0.000 0.622 35 E N -1.812 118.561 120.200 0.288 0.000 2.446 35 E HA 0.317 4.853 4.350 0.310 0.000 0.276 35 E C -2.777 174.044 176.600 0.369 0.000 0.969 35 E CA -2.758 53.833 56.400 0.318 0.000 0.800 35 E CB 1.339 31.198 29.700 0.266 0.000 1.341 35 E HN -0.640 7.937 8.360 0.361 0.000 0.460 36 P HA 0.175 4.715 4.420 0.200 0.000 0.270 36 P C -2.044 175.354 177.300 0.164 0.000 1.242 36 P CA -0.924 62.300 63.100 0.207 0.000 0.768 36 P CB -0.320 31.470 31.700 0.149 0.000 0.820 37 P HA 0.107 4.622 4.420 0.157 0.000 0.284 37 P C 0.206 177.559 177.300 0.089 0.000 1.292 37 P CA -1.141 62.034 63.100 0.126 0.000 0.800 37 P CB 0.743 32.507 31.700 0.106 0.000 1.188 38 A N -1.134 121.735 122.820 0.082 0.000 2.015 38 A HA -0.205 4.149 4.320 0.056 0.000 0.219 38 A C 0.867 178.478 177.584 0.046 0.000 1.163 38 A CA 2.052 54.124 52.037 0.060 0.000 0.646 38 A CB -0.461 18.573 19.000 0.057 0.000 0.806 38 A HN 0.232 8.440 8.150 0.096 0.000 0.448 39 D N -3.500 116.927 120.400 0.045 0.000 2.363 39 D HA -0.022 4.636 4.640 0.030 0.000 0.226 39 D C -0.332 175.991 176.300 0.037 0.000 1.020 39 D CA 0.793 54.814 54.000 0.035 0.000 0.892 39 D CB 0.058 40.874 40.800 0.026 0.000 0.900 39 D HN -0.038 8.363 8.370 0.052 0.000 0.531 40 T N -0.224 114.353 114.554 0.038 0.000 2.816 40 T HA -0.017 4.354 4.350 0.035 0.000 0.282 40 T C -0.182 174.529 174.700 0.018 0.000 0.993 40 T CA 0.998 63.115 62.100 0.029 0.000 0.994 40 T CB 1.013 69.896 68.868 0.026 0.000 1.025 40 T HN -0.746 7.424 8.240 0.043 0.096 0.529 41 D N 3.475 123.873 120.400 -0.003 0.000 2.886 41 D HA 0.200 4.838 4.640 -0.005 0.000 0.355 41 D C 0.600 176.881 176.300 -0.033 0.000 1.274 41 D CA -1.192 52.798 54.000 -0.017 0.000 0.836 41 D CB 0.523 41.308 40.800 -0.025 0.000 1.109 41 D HN 0.731 8.978 8.370 -0.021 0.110 0.488 42 M N 0.259 119.851 119.600 -0.013 0.000 2.168 42 M HA -0.587 3.894 4.480 0.000 0.000 0.248 42 M C 1.485 177.769 176.300 -0.026 0.000 1.086 42 M CA 4.714 60.009 55.300 -0.008 0.000 1.070 42 M CB 0.007 32.611 32.600 0.007 0.000 1.332 42 M HN 0.243 8.533 8.290 -0.001 0.000 0.399 43 E N -1.332 118.848 120.200 -0.035 0.000 2.049 43 E HA -0.331 3.986 4.350 -0.055 0.000 0.198 43 E C 2.026 178.585 176.600 -0.069 0.000 1.007 43 E CA 2.870 59.239 56.400 -0.051 0.000 0.809 43 E CB -0.789 28.884 29.700 -0.044 0.000 0.749 43 E HN 0.334 8.664 8.360 -0.027 0.014 0.450 44 T N -0.701 113.807 114.554 -0.076 0.000 3.113 44 T HA -0.164 4.125 4.350 -0.101 0.000 0.263 44 T C 1.186 175.831 174.700 -0.092 0.000 1.143 44 T CA 2.231 64.268 62.100 -0.105 0.000 1.090 44 T CB -0.304 68.477 68.868 -0.144 0.000 0.922 44 T HN -0.364 7.835 8.240 -0.068 0.000 0.521 45 L N 0.822 122.018 121.223 -0.046 0.000 2.463 45 L HA 0.057 4.467 4.340 0.116 0.000 0.219 45 L C 0.890 177.786 176.870 0.043 0.000 1.088 45 L CA 1.702 56.570 54.840 0.047 0.000 0.849 45 L CB -0.329 41.765 42.059 0.059 0.000 1.012 45 L HN -0.169 7.810 8.230 -0.047 0.222 0.468 46 K N 1.217 121.596 120.400 -0.035 0.000 2.097 46 K HA -0.268 4.036 4.320 -0.027 0.000 0.205 46 K C 2.294 178.796 176.600 -0.162 0.000 1.050 46 K CA 3.024 59.261 56.287 -0.083 0.000 0.938 46 K CB -0.397 32.028 32.500 -0.125 0.000 0.718 46 K HN 0.147 8.260 8.250 -0.050 0.107 0.442 47 M N -3.739 115.752 119.600 -0.181 0.000 2.539 47 M HA -0.261 4.055 4.480 -0.273 0.000 0.261 47 M C 0.268 176.604 176.300 0.061 0.000 1.069 47 M CA 2.814 58.038 55.300 -0.127 0.000 1.081 47 M CB -0.080 32.459 32.600 -0.103 0.000 1.412 47 M HN -0.685 7.516 8.290 -0.149 0.000 0.482 48 Y N 0.069 120.342 120.300 -0.045 0.000 2.624 48 Y HA 0.025 4.557 4.550 -0.030 0.000 0.260 48 Y C 0.644 176.549 175.900 0.007 0.000 1.090 48 Y CA 1.448 59.525 58.100 -0.038 0.000 1.347 48 Y CB 2.056 40.452 38.460 -0.105 0.000 1.349 48 Y HN -0.479 7.625 8.280 0.093 0.232 0.502 49 M N -2.797 116.580 119.600 -0.373 0.000 2.446 49 M HA -0.270 3.829 4.480 -0.635 0.000 0.263 49 M C -0.137 176.058 176.300 -0.175 0.000 1.066 49 M CA 2.584 57.680 55.300 -0.341 0.000 1.087 49 M CB 0.560 33.133 32.600 -0.045 0.000 1.406 49 M HN -0.061 8.117 8.290 -0.009 0.106 0.459 50 A N -2.749 120.039 122.820 -0.055 0.000 2.401 50 A HA 0.314 4.612 4.320 -0.036 0.000 0.310 50 A C -1.413 176.177 177.584 0.010 0.000 1.075 50 A CA -0.907 51.141 52.037 0.017 0.000 0.746 50 A CB 2.076 21.152 19.000 0.128 0.000 1.277 50 A HN -0.809 7.282 8.150 -0.011 0.052 0.425 51 T N 1.151 115.638 114.554 -0.111 0.000 2.980 51 T HA -0.021 4.243 4.350 -0.143 0.000 0.239 51 T C 0.403 174.860 174.700 -0.404 0.000 1.011 51 T CA 1.497 63.490 62.100 -0.179 0.000 1.171 51 T CB 0.227 69.042 68.868 -0.089 0.000 0.873 51 T HN 0.062 8.257 8.240 -0.075 0.000 0.431 52 Y N 1.866 121.934 120.300 -0.386 0.000 2.301 52 Y HA 0.046 4.303 4.550 -0.489 0.000 0.325 52 Y C -0.300 175.320 175.900 -0.467 0.000 1.203 52 Y CA 0.172 58.019 58.100 -0.422 0.000 1.255 52 Y CB 0.816 39.161 38.460 -0.191 0.000 1.232 52 Y HN -0.423 7.838 8.280 -0.031 0.000 0.501 53 H N 0.000 118.753 119.070 -0.528 0.000 0.000 53 H HA 0.000 4.494 4.556 -0.103 0.000 0.000 53 H CA 0.000 55.888 56.048 -0.266 0.000 0.000 53 H CB 0.000 29.610 29.762 -0.253 0.000 0.000 53 H HN 0.000 7.391 8.280 -1.481 0.000 0.000