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 2ksj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 V N 2.999 122.913 119.914 0.000 0.000 2.318 2 V HA 0.238 4.358 4.120 0.000 0.000 0.271 2 V C -0.921 175.173 176.094 0.001 0.000 1.030 2 V CA 0.070 62.370 62.300 0.000 0.000 0.844 2 V CB 0.487 32.310 31.823 0.001 0.000 1.015 2 V HN -0.013 8.177 8.190 0.000 0.000 0.460 3 I N 3.621 124.191 120.570 0.000 0.000 2.533 3 I HA 0.383 4.554 4.170 0.001 0.000 0.290 3 I C -1.181 174.937 176.117 0.000 0.000 1.056 3 I CA -0.245 61.055 61.300 0.000 0.000 1.057 3 I CB 1.603 39.603 38.000 0.000 0.000 1.240 3 I HN 0.206 8.416 8.210 0.000 0.000 0.423 4 D N 4.863 125.263 120.400 0.001 0.000 2.738 4 D HA 0.046 4.687 4.640 0.000 0.000 0.308 4 D C 0.352 176.653 176.300 0.001 0.000 1.311 4 D CA -0.443 53.558 54.000 0.001 0.000 0.799 4 D CB 1.551 42.351 40.800 0.001 0.000 1.332 4 D HN -0.311 8.060 8.370 0.001 0.000 0.441 5 T N 1.576 116.131 114.554 0.001 0.000 2.822 5 T HA -0.350 4.001 4.350 0.001 0.000 0.270 5 T C 1.475 176.176 174.700 0.001 0.000 1.064 5 T CA 3.130 65.230 62.100 0.001 0.000 1.131 5 T CB -0.103 68.766 68.868 0.001 0.000 0.858 5 T HN 0.184 8.424 8.240 0.001 0.000 0.483 6 S N 2.576 118.276 115.700 0.001 0.000 2.368 6 S HA -0.461 4.010 4.470 0.001 0.000 0.226 6 S C 1.489 176.090 174.600 0.002 0.000 1.044 6 S CA 3.936 62.136 58.200 0.001 0.000 1.062 6 S CB -0.279 62.922 63.200 0.001 0.000 0.931 6 S HN -0.447 7.972 8.310 0.001 -0.108 0.440 7 A N 1.419 124.240 122.820 0.001 0.000 1.917 7 A HA -0.250 4.071 4.320 0.002 0.000 0.219 7 A C 2.560 180.145 177.584 0.002 0.000 1.182 7 A CA 2.957 54.995 52.037 0.002 0.000 0.633 7 A CB -0.857 18.144 19.000 0.001 0.000 0.819 7 A HN -0.521 7.630 8.150 0.001 0.000 0.448 8 V N -0.659 119.256 119.914 0.002 0.000 2.255 8 V HA -0.616 3.505 4.120 0.002 0.000 0.247 8 V C 1.872 177.967 176.094 0.002 0.000 1.051 8 V CA 5.253 67.554 62.300 0.002 0.000 1.018 8 V CB -0.445 31.379 31.823 0.001 0.000 0.641 8 V HN -0.763 7.346 8.190 0.001 0.082 0.445 9 E N -0.124 120.077 120.200 0.002 0.000 2.038 9 E HA -0.412 3.939 4.350 0.003 0.000 0.195 9 E C 2.186 178.787 176.600 0.003 0.000 1.000 9 E CA 3.629 60.031 56.400 0.003 0.000 0.803 9 E CB -0.187 29.514 29.700 0.002 0.000 0.750 9 E HN 0.593 8.839 8.360 0.002 0.115 0.448 10 S N 1.457 117.158 115.700 0.003 0.000 2.353 10 S HA -0.243 4.229 4.470 0.003 0.000 0.222 10 S C 2.252 176.854 174.600 0.003 0.000 1.035 10 S CA 3.211 61.413 58.200 0.003 0.000 1.025 10 S CB -0.623 62.578 63.200 0.002 0.000 0.902 10 S HN 0.544 8.742 8.310 0.002 0.114 0.440 11 A N 1.938 124.760 122.820 0.003 0.000 1.892 11 A HA -0.322 4.000 4.320 0.004 0.000 0.218 11 A C 1.612 179.198 177.584 0.005 0.000 1.188 11 A CA 2.814 54.853 52.037 0.004 0.000 0.631 11 A CB -0.538 18.464 19.000 0.003 0.000 0.822 11 A HN 0.091 8.124 8.150 0.003 0.118 0.447 12 I N -2.663 117.910 120.570 0.004 0.000 2.127 12 I HA -0.490 3.684 4.170 0.006 0.000 0.241 12 I C 1.865 177.986 176.117 0.006 0.000 1.075 12 I CA 2.962 64.266 61.300 0.005 0.000 1.334 12 I CB 0.221 38.224 38.000 0.005 0.000 1.040 12 I HN 0.093 8.185 8.210 0.004 0.121 0.405 13 T N -3.797 110.760 114.554 0.005 0.000 2.720 13 T HA -0.320 4.033 4.350 0.005 0.000 0.268 13 T C 2.292 176.995 174.700 0.005 0.000 1.037 13 T CA 2.951 65.054 62.100 0.005 0.000 1.144 13 T CB 0.031 68.902 68.868 0.004 0.000 0.864 13 T HN -0.064 8.070 8.240 0.004 0.108 0.444 14 D N 4.102 124.505 120.400 0.005 0.000 2.911 14 D HA -0.087 4.556 4.640 0.005 0.000 0.233 14 D C -0.269 176.035 176.300 0.007 0.000 1.134 14 D CA 0.952 54.955 54.000 0.005 0.000 1.011 14 D CB -2.327 38.475 40.800 0.004 0.000 1.174 14 D HN 0.337 8.523 8.370 0.005 0.187 0.440 15 G N -1.941 106.864 108.800 0.007 0.000 5.153 15 G HA2 0.011 3.977 3.960 0.010 0.000 0.213 15 G HA3 0.011 3.977 3.960 0.011 0.000 0.213 15 G C -1.068 173.839 174.900 0.011 0.000 1.576 15 G CA 0.273 45.379 45.100 0.010 0.000 0.640 15 G HN -0.011 8.169 8.290 0.007 0.115 0.237 16 Q N 1.102 120.907 119.800 0.008 0.000 2.276 16 Q HA -0.119 4.226 4.340 0.009 0.000 0.267 16 Q C 0.694 176.699 176.000 0.009 0.000 1.135 16 Q CA -0.222 55.586 55.803 0.008 0.000 0.910 16 Q CB -0.795 27.946 28.738 0.006 0.000 1.271 16 Q HN -0.308 7.966 8.270 0.007 0.000 0.417 17 G N 6.176 114.983 108.800 0.012 0.000 2.318 17 G HA2 -0.409 3.563 3.960 0.020 0.000 0.272 17 G HA3 -0.409 3.557 3.960 0.011 0.000 0.272 17 G C -0.740 174.166 174.900 0.010 0.000 0.845 17 G CA 0.698 45.806 45.100 0.014 0.000 1.153 17 G HN 0.342 8.640 8.290 0.013 0.000 0.460 18 D N 1.328 121.736 120.400 0.013 0.000 2.511 18 D HA 0.068 4.711 4.640 0.006 0.000 0.276 18 D C 1.410 177.717 176.300 0.013 0.000 1.220 18 D CA -1.962 52.044 54.000 0.010 0.000 1.077 18 D CB 1.491 42.297 40.800 0.010 0.000 1.126 18 D HN -0.494 7.893 8.370 0.017 -0.007 0.583 19 M N -0.836 118.770 119.600 0.010 0.000 2.628 19 M HA 0.068 4.553 4.480 0.008 0.000 0.232 19 M C 0.370 176.685 176.300 0.024 0.000 1.128 19 M CA 0.813 56.120 55.300 0.011 0.000 1.040 19 M CB -1.116 31.486 32.600 0.004 0.000 1.608 19 M HN -0.019 8.275 8.290 0.007 0.000 0.507 20 K N 1.054 121.470 120.400 0.027 0.000 2.288 20 K HA -0.201 4.135 4.320 0.027 0.000 0.201 20 K C 0.714 177.344 176.600 0.049 0.000 1.048 20 K CA 1.675 57.980 56.287 0.031 0.000 0.956 20 K CB -0.559 31.956 32.500 0.024 0.000 0.746 20 K HN 0.031 8.199 8.250 0.023 0.096 0.461 21 A N -2.160 120.700 122.820 0.067 0.000 1.911 21 A HA -0.025 4.352 4.320 0.094 0.000 0.212 21 A C 1.781 179.488 177.584 0.204 0.000 1.189 21 A CA 2.276 54.383 52.037 0.116 0.000 0.639 21 A CB -0.543 18.533 19.000 0.128 0.000 0.839 21 A HN -0.797 7.341 8.150 0.055 0.045 0.449 22 I N -4.257 116.394 120.570 0.137 0.000 2.462 22 I HA -0.525 3.685 4.170 0.067 0.000 0.259 22 I C 1.569 177.799 176.117 0.187 0.000 1.156 22 I CA 2.328 63.693 61.300 0.108 0.000 1.417 22 I CB -0.841 37.157 38.000 -0.004 0.000 1.088 22 I HN -0.121 8.137 8.210 0.079 0.000 0.442 23 G N -0.660 108.221 108.800 0.135 0.000 2.414 23 G HA2 -0.355 3.655 3.960 0.083 0.000 0.215 23 G HA3 -0.355 3.646 3.960 0.067 0.000 0.215 23 G C 1.043 176.009 174.900 0.110 0.000 1.188 23 G CA 1.823 46.982 45.100 0.099 0.000 0.783 23 G HN -0.368 7.952 8.290 0.105 0.033 0.537 24 G N 2.015 110.870 108.800 0.091 0.000 2.505 24 G HA2 -0.346 3.605 3.960 -0.015 0.000 0.220 24 G HA3 -0.346 3.575 3.960 -0.066 0.000 0.220 24 G C 1.162 176.041 174.900 -0.034 0.000 1.145 24 G CA 1.915 47.011 45.100 -0.007 0.000 0.761 24 G HN -0.243 8.041 8.290 0.096 0.064 0.571 25 Y N 0.676 120.976 120.300 -0.000 0.000 2.165 25 Y HA -0.379 4.171 4.550 0.000 0.000 0.286 25 Y C 2.257 178.157 175.900 -0.000 0.000 1.155 25 Y CA 3.495 61.595 58.100 -0.000 0.000 1.164 25 Y CB -0.553 37.907 38.460 -0.000 0.000 0.978 25 Y HN -0.791 7.752 8.280 0.441 0.001 0.513 26 I N -1.013 119.657 120.570 0.166 0.000 2.248 26 I HA -0.495 3.726 4.170 0.085 0.000 0.248 26 I C 2.208 178.355 176.117 0.051 0.000 1.107 26 I CA 3.330 64.682 61.300 0.086 0.000 1.373 26 I CB -0.944 37.093 38.000 0.061 0.000 1.055 26 I HN -0.215 8.008 8.210 0.200 0.107 0.418 27 V N -0.703 119.230 119.914 0.033 0.000 2.379 27 V HA -0.375 3.751 4.120 0.010 0.000 0.245 27 V C 1.891 177.983 176.094 -0.002 0.000 1.044 27 V CA 4.311 66.615 62.300 0.007 0.000 1.036 27 V CB -0.705 31.112 31.823 -0.009 0.000 0.664 27 V HN 0.039 8.164 8.190 0.039 0.088 0.453 28 G N -0.634 108.155 108.800 -0.017 0.000 2.514 28 G HA2 -0.413 3.524 3.960 -0.038 0.000 0.217 28 G HA3 -0.413 3.519 3.960 -0.046 0.000 0.217 28 G C 0.712 175.616 174.900 0.005 0.000 1.198 28 G CA 2.516 47.600 45.100 -0.026 0.000 0.780 28 G HN 0.290 8.496 8.290 -0.028 0.068 0.565 29 A N 1.243 124.081 122.820 0.030 0.000 1.978 29 A HA -0.248 4.089 4.320 0.029 0.000 0.220 29 A C 1.872 179.466 177.584 0.018 0.000 1.170 29 A CA 2.681 54.736 52.037 0.031 0.000 0.636 29 A CB -0.735 18.291 19.000 0.042 0.000 0.810 29 A HN -0.153 8.027 8.150 0.050 0.000 0.448 30 L N -0.960 120.272 121.223 0.015 0.000 1.994 30 L HA -0.343 4.003 4.340 0.009 0.000 0.208 30 L C 1.812 178.686 176.870 0.006 0.000 1.071 30 L CA 3.415 58.261 54.840 0.009 0.000 0.745 30 L CB -0.007 42.057 42.059 0.008 0.000 0.892 30 L HN -0.716 7.396 8.230 0.018 0.129 0.431 31 V N -0.814 119.101 119.914 0.002 0.000 2.380 31 V HA -0.537 3.583 4.120 0.001 0.000 0.251 31 V C 2.155 178.252 176.094 0.004 0.000 1.063 31 V CA 4.615 66.915 62.300 0.000 0.000 1.055 31 V CB -0.539 31.281 31.823 -0.006 0.000 0.657 31 V HN -0.207 7.982 8.190 -0.000 0.000 0.455 32 I N -0.953 119.621 120.570 0.006 0.000 2.163 32 I HA -0.582 3.594 4.170 0.010 0.000 0.240 32 I C 1.735 177.859 176.117 0.012 0.000 1.081 32 I CA 4.254 65.560 61.300 0.010 0.000 1.353 32 I CB -0.325 37.682 38.000 0.013 0.000 1.054 32 I HN -0.717 7.488 8.210 0.006 0.008 0.407 33 L N -1.362 119.868 121.223 0.010 0.000 2.042 33 L HA -0.487 3.857 4.340 0.008 0.000 0.210 33 L C 2.322 179.197 176.870 0.008 0.000 1.076 33 L CA 3.178 58.022 54.840 0.007 0.000 0.749 33 L CB -0.732 41.329 42.059 0.003 0.000 0.893 33 L HN -0.107 8.129 8.230 0.010 0.000 0.432 34 A N -1.157 121.668 122.820 0.008 0.000 1.855 34 A HA -0.285 4.039 4.320 0.008 0.000 0.215 34 A C 1.810 179.404 177.584 0.016 0.000 1.191 34 A CA 3.026 55.069 52.037 0.010 0.000 0.613 34 A CB -0.832 18.173 19.000 0.007 0.000 0.829 34 A HN -0.061 8.093 8.150 0.007 0.000 0.442 35 V N -0.476 119.447 119.914 0.015 0.000 2.278 35 V HA -0.635 3.495 4.120 0.016 0.000 0.251 35 V C 1.977 178.088 176.094 0.028 0.000 1.062 35 V CA 4.291 66.602 62.300 0.018 0.000 1.038 35 V CB -0.122 31.709 31.823 0.014 0.000 0.646 35 V HN -0.302 7.895 8.190 0.011 0.000 0.447 36 A N -2.319 120.520 122.820 0.031 0.000 1.902 36 A HA -0.294 4.057 4.320 0.051 0.000 0.217 36 A C 1.925 179.550 177.584 0.069 0.000 1.181 36 A CA 3.219 55.286 52.037 0.049 0.000 0.623 36 A CB -0.888 18.140 19.000 0.046 0.000 0.818 36 A HN -0.084 8.081 8.150 0.025 0.000 0.443 37 G N -1.069 107.760 108.800 0.049 0.000 2.505 37 G HA2 -0.383 3.610 3.960 0.055 0.000 0.220 37 G HA3 -0.383 3.615 3.960 0.030 -0.020 0.220 37 G C 1.426 176.373 174.900 0.078 0.000 1.145 37 G CA 2.135 47.267 45.100 0.053 0.000 0.761 37 G HN -0.486 7.741 8.290 0.032 0.082 0.571 38 L N -0.123 121.133 121.223 0.055 0.000 2.131 38 L HA -0.197 4.172 4.340 0.049 0.000 0.210 38 L C 2.662 179.567 176.870 0.058 0.000 1.092 38 L CA 2.502 57.372 54.840 0.049 0.000 0.759 38 L CB -0.892 41.185 42.059 0.031 0.000 0.903 38 L HN -0.558 7.700 8.230 0.042 -0.002 0.435 39 I N -1.388 119.221 120.570 0.066 0.000 2.142 39 I HA -0.570 3.616 4.170 0.026 0.000 0.240 39 I C 2.288 178.443 176.117 0.063 0.000 1.078 39 I CA 3.891 65.223 61.300 0.053 0.000 1.343 39 I CB -0.406 37.626 38.000 0.053 0.000 1.046 39 I HN -0.453 7.671 8.210 0.065 0.125 0.405 40 Y N 0.966 121.267 120.300 0.001 0.000 2.193 40 Y HA -0.586 3.964 4.550 0.001 0.000 0.285 40 Y C 1.521 177.422 175.900 0.001 0.000 1.166 40 Y CA 4.171 62.272 58.100 0.001 0.000 1.181 40 Y CB -0.068 38.393 38.460 0.002 0.000 0.976 40 Y HN -0.332 8.096 8.280 0.248 0.000 0.520 41 S N -1.999 113.801 115.700 0.166 0.000 2.420 41 S HA -0.449 4.101 4.470 0.132 0.000 0.237 41 S C 1.133 175.743 174.600 0.017 0.000 1.023 41 S CA 3.073 61.331 58.200 0.095 0.000 0.991 41 S CB -0.601 62.641 63.200 0.071 0.000 0.792 41 S HN -0.435 7.971 8.310 0.178 0.011 0.488 42 M N -0.014 119.575 119.600 -0.018 0.000 2.236 42 M HA -0.168 4.297 4.480 -0.025 0.000 0.266 42 M C 2.091 178.337 176.300 -0.091 0.000 1.070 42 M CA 2.281 57.555 55.300 -0.044 0.000 1.137 42 M CB 0.348 32.926 32.600 -0.036 0.000 1.378 42 M HN -0.139 7.972 8.290 -0.005 0.177 0.426 43 L N -0.024 121.092 121.223 -0.179 0.000 2.131 43 L HA -0.298 3.939 4.340 -0.171 0.000 0.210 43 L C 1.367 178.132 176.870 -0.175 0.000 1.092 43 L CA 2.651 57.348 54.840 -0.238 0.000 0.759 43 L CB -0.017 41.753 42.059 -0.482 0.000 0.903 43 L HN -0.313 7.677 8.230 -0.211 0.113 0.435 44 R N -4.232 116.185 120.500 -0.137 0.000 2.236 44 R HA -0.110 4.200 4.340 -0.049 0.000 0.208 44 R C -0.370 175.913 176.300 -0.028 0.000 1.036 44 R CA 0.419 56.489 56.100 -0.049 0.000 1.001 44 R CB 0.182 30.493 30.300 0.019 0.000 0.896 44 R HN -0.637 7.517 8.270 -0.145 0.029 0.464 45 K N 1.557 121.937 120.400 -0.035 0.000 2.402 45 K HA -0.245 4.068 4.320 -0.011 0.000 0.279 45 K C -1.447 175.139 176.600 -0.023 0.000 1.082 45 K CA 0.770 57.044 56.287 -0.022 0.000 1.080 45 K CB -0.533 31.953 32.500 -0.022 0.000 0.899 45 K HN -0.454 7.544 8.250 -0.054 0.219 0.469 46 A N 0.000 122.812 122.820 -0.014 0.000 2.254 46 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 46 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 46 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 46 A HN 0.000 8.145 8.150 -0.009 0.000 0.486