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 3kiy_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPTLV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YAGRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 K N -1.255 119.161 120.400 0.026 0.000 2.367 3 K HA 0.639 4.959 4.320 0.000 0.000 0.272 3 K C 0.490 177.146 176.600 0.093 0.000 1.046 3 K CA -0.611 55.702 56.287 0.044 0.000 0.895 3 K CB 0.620 33.152 32.500 0.054 0.000 1.512 3 K HN 0.141 nan 8.250 nan 0.000 0.433 4 H N 0.178 119.249 119.070 0.002 0.000 2.368 4 H HA 0.068 4.624 4.556 0.000 0.000 0.303 4 H C -1.300 174.029 175.328 0.002 0.000 1.043 4 H CA 0.367 56.416 56.048 0.002 0.000 1.238 4 H CB -0.507 29.256 29.762 0.001 0.000 1.417 4 H HN 0.376 nan 8.280 nan 0.000 0.548 5 P HA 0.040 nan 4.420 nan 0.000 0.268 5 P C -1.495 175.823 177.300 0.030 0.000 1.205 5 P CA 0.431 63.537 63.100 0.009 0.000 0.771 5 P CB 1.283 32.974 31.700 -0.015 0.000 0.858 6 V N 4.445 124.370 119.914 0.018 0.000 2.851 6 V HA 0.314 4.434 4.120 0.000 0.000 0.307 6 V C -2.198 173.902 176.094 0.010 0.000 1.129 6 V CA -1.481 60.831 62.300 0.020 0.000 0.932 6 V CB 2.024 33.863 31.823 0.027 0.000 1.024 6 V HN 0.612 nan 8.190 nan 0.000 0.426 7 P HA 0.105 nan 4.420 nan 0.000 0.262 7 P C 0.120 177.423 177.300 0.005 0.000 1.199 7 P CA -0.106 62.998 63.100 0.006 0.000 0.763 7 P CB 1.068 32.772 31.700 0.007 0.000 0.790 8 K N 2.505 122.907 120.400 0.003 0.000 2.283 8 K HA -0.016 4.304 4.320 0.000 0.000 0.202 8 K C 0.551 177.152 176.600 0.003 0.000 1.048 8 K CA 1.285 57.574 56.287 0.003 0.000 0.948 8 K CB 0.213 32.713 32.500 0.001 0.000 0.742 8 K HN 0.315 nan 8.250 nan 0.000 0.458 9 K N 0.074 120.476 120.400 0.002 0.000 2.532 9 K HA 0.153 4.473 4.320 0.000 0.000 0.265 9 K C -1.420 175.180 176.600 0.001 0.000 0.948 9 K CA -0.790 55.498 56.287 0.002 0.000 0.842 9 K CB 1.652 34.153 32.500 0.000 0.000 1.392 9 K HN -0.090 nan 8.250 nan 0.000 0.436 10 K N 1.705 122.105 120.400 0.001 0.000 2.416 10 K HA 0.074 4.394 4.320 0.000 0.000 0.283 10 K C -0.445 176.154 176.600 -0.002 0.000 1.037 10 K CA 0.161 56.448 56.287 -0.000 0.000 0.995 10 K CB 0.276 32.776 32.500 -0.001 0.000 0.938 10 K HN 0.562 nan 8.250 nan 0.000 0.475 11 T N 2.057 116.609 114.554 -0.002 0.000 2.784 11 T HA 0.034 4.384 4.350 0.000 0.000 0.291 11 T C 0.441 175.136 174.700 -0.007 0.000 0.942 11 T CA -0.646 61.451 62.100 -0.004 0.000 1.161 11 T CB 0.434 69.299 68.868 -0.005 0.000 0.885 11 T HN 0.627 nan 8.240 nan 0.000 0.534 12 S N 2.776 118.471 115.700 -0.008 0.000 2.560 12 S HA 0.053 4.523 4.470 0.000 0.000 0.276 12 S C 1.227 175.819 174.600 -0.014 0.000 1.350 12 S CA -0.639 57.555 58.200 -0.009 0.000 1.024 12 S CB 0.580 63.775 63.200 -0.009 0.000 0.864 12 S HN 0.705 nan 8.310 nan 0.000 0.536 13 K N 1.982 122.373 120.400 -0.015 0.000 2.032 13 K HA -0.091 4.230 4.320 0.000 0.000 0.209 13 K C 2.484 179.070 176.600 -0.024 0.000 1.048 13 K CA 1.542 57.817 56.287 -0.020 0.000 0.927 13 K CB -0.980 31.509 32.500 -0.018 0.000 0.712 13 K HN 0.728 nan 8.250 nan 0.000 0.441 14 A N 1.329 124.137 122.820 -0.020 0.000 1.859 14 A HA -0.302 4.018 4.320 0.000 0.000 0.218 14 A C 2.175 179.745 177.584 -0.024 0.000 1.209 14 A CA 2.227 54.251 52.037 -0.021 0.000 0.639 14 A CB -0.730 18.260 19.000 -0.016 0.000 0.835 14 A HN 0.297 nan 8.150 nan 0.000 0.450 15 R N -0.545 119.944 120.500 -0.019 0.000 2.120 15 R HA -0.149 4.191 4.340 0.000 0.000 0.234 15 R C 2.480 178.764 176.300 -0.026 0.000 1.123 15 R CA 1.473 57.563 56.100 -0.017 0.000 0.975 15 R CB -0.246 30.049 30.300 -0.009 0.000 0.866 15 R HN 0.671 nan 8.270 nan 0.000 0.446 16 R N 0.635 121.116 120.500 -0.031 0.000 2.082 16 R HA -0.159 4.181 4.340 0.000 0.000 0.234 16 R C 1.321 177.577 176.300 -0.075 0.000 1.136 16 R CA 2.295 58.369 56.100 -0.044 0.000 0.935 16 R CB -0.359 29.917 30.300 -0.039 0.000 0.842 16 R HN 0.207 nan 8.270 nan 0.000 0.430 17 D N 0.425 120.781 120.400 -0.072 0.000 2.144 17 D HA -0.114 4.526 4.640 0.000 0.000 0.200 17 D C 1.848 178.088 176.300 -0.099 0.000 0.978 17 D CA 1.410 55.353 54.000 -0.094 0.000 0.833 17 D CB -0.235 40.524 40.800 -0.068 0.000 0.961 17 D HN 0.489 nan 8.370 nan 0.000 0.470 18 A N 1.362 124.141 122.820 -0.069 0.000 1.978 18 A HA -0.211 4.109 4.320 0.000 0.000 0.220 18 A C 2.186 179.733 177.584 -0.061 0.000 1.170 18 A CA 1.324 53.325 52.037 -0.061 0.000 0.636 18 A CB -0.559 18.422 19.000 -0.033 0.000 0.810 18 A HN 0.109 nan 8.150 nan 0.000 0.448 19 R N -0.194 120.274 120.500 -0.052 0.000 2.115 19 R HA -0.039 4.301 4.340 0.000 0.000 0.230 19 R C 1.565 177.828 176.300 -0.063 0.000 1.111 19 R CA 1.165 57.258 56.100 -0.012 0.000 0.976 19 R CB -0.172 30.119 30.300 -0.015 0.000 0.870 19 R HN 0.493 nan 8.270 nan 0.000 0.445 20 R N 0.484 120.839 120.500 -0.243 0.000 2.319 20 R HA 0.016 4.356 4.340 0.000 0.000 0.204 20 R C 2.032 178.231 176.300 -0.168 0.000 0.954 20 R CA 0.592 56.387 56.100 -0.509 0.000 1.066 20 R CB 0.186 30.134 30.300 -0.587 0.000 0.991 20 R HN 0.309 nan 8.270 nan 0.000 0.486 21 S N 0.631 116.231 115.700 -0.165 0.000 2.374 21 S HA -0.218 4.252 4.470 0.000 0.000 0.227 21 S C 1.489 175.941 174.600 -0.247 0.000 1.037 21 S CA 1.049 59.093 58.200 -0.260 0.000 1.024 21 S CB -0.369 62.566 63.200 -0.441 0.000 0.861 21 S HN 0.447 nan 8.310 nan 0.000 0.456 22 H N -0.048 119.108 119.070 0.142 0.000 2.547 22 H HA 0.144 4.700 4.556 0.000 0.000 0.266 22 H C 1.107 176.530 175.328 0.158 0.000 0.988 22 H CA 0.917 57.044 56.048 0.132 0.000 1.147 22 H CB -0.358 29.463 29.762 0.099 0.000 1.365 22 H HN 0.577 nan 8.280 nan 0.000 0.589 23 H N 0.758 119.858 119.070 0.051 0.000 2.555 23 H HA 0.223 4.779 4.556 0.000 0.000 0.269 23 H C 1.160 176.500 175.328 0.020 0.000 0.988 23 H CA 0.295 56.364 56.048 0.036 0.000 1.178 23 H CB -0.094 29.680 29.762 0.020 0.000 1.373 23 H HN 0.305 nan 8.280 nan 0.000 0.588 24 A N 0.802 123.692 122.820 0.117 0.000 2.613 24 A HA 0.056 4.376 4.320 0.000 0.000 0.230 24 A C 0.321 177.931 177.584 0.044 0.000 1.051 24 A CA 0.058 52.132 52.037 0.061 0.000 0.754 24 A CB -0.106 18.917 19.000 0.039 0.000 0.979 24 A HN 0.418 nan 8.150 nan 0.000 0.510 25 L N 1.179 122.420 121.223 0.031 0.000 2.343 25 L HA 0.452 4.792 4.340 0.000 0.000 0.275 25 L C 0.698 177.576 176.870 0.014 0.000 1.056 25 L CA -0.343 54.508 54.840 0.018 0.000 0.804 25 L CB 1.824 43.892 42.059 0.017 0.000 1.203 25 L HN 0.817 nan 8.230 nan 0.000 0.440 26 T N 4.121 118.680 114.554 0.009 0.000 2.767 26 T HA 0.464 4.814 4.350 0.000 0.000 0.288 26 T C -2.245 172.459 174.700 0.005 0.000 0.963 26 T CA -1.281 60.824 62.100 0.008 0.000 1.019 26 T CB 0.978 69.850 68.868 0.005 0.000 0.923 26 T HN 0.341 nan 8.240 nan 0.000 0.468 27 P HA 0.241 nan 4.420 nan 0.000 0.266 27 P C -2.224 175.078 177.300 0.004 0.000 1.195 27 P CA -0.925 62.177 63.100 0.005 0.000 0.768 27 P CB -0.071 31.632 31.700 0.005 0.000 0.838 28 P HA 0.020 nan 4.420 nan 0.000 0.270 28 P C -0.532 176.771 177.300 0.004 0.000 1.223 28 P CA -0.078 63.024 63.100 0.003 0.000 0.785 28 P CB 0.283 31.985 31.700 0.002 0.000 0.923 29 T N 0.196 114.753 114.554 0.006 0.000 2.733 29 T HA 0.609 4.959 4.350 0.000 0.000 0.294 29 T C -0.127 174.580 174.700 0.012 0.000 0.956 29 T CA -0.681 61.425 62.100 0.010 0.000 0.987 29 T CB -0.087 68.788 68.868 0.013 0.000 0.920 29 T HN 0.239 nan 8.240 nan 0.000 0.470 30 L N 3.769 124.997 121.223 0.009 0.000 2.381 30 L HA 0.834 5.174 4.340 0.000 0.000 0.268 30 L C -0.344 176.528 176.870 0.003 0.000 0.997 30 L CA -1.485 53.358 54.840 0.005 0.000 0.818 30 L CB 2.389 44.449 42.059 0.001 0.000 1.310 30 L HN 0.719 nan 8.230 nan 0.000 0.416 31 V N -0.051 119.862 119.914 -0.003 0.000 2.962 31 V HA 0.715 4.835 4.120 0.000 0.000 0.313 31 V C -2.827 173.257 176.094 -0.017 0.000 1.099 31 V CA -2.511 59.783 62.300 -0.009 0.000 0.971 31 V CB 1.936 33.750 31.823 -0.014 0.000 1.028 31 V HN 0.473 nan 8.190 nan 0.000 0.430 32 P HA 0.289 nan 4.420 nan 0.000 0.274 32 P C -0.618 176.666 177.300 -0.026 0.000 1.231 32 P CA -0.253 62.836 63.100 -0.018 0.000 0.790 32 P CB 0.684 32.375 31.700 -0.014 0.000 0.951 33 C N 5.387 124.672 119.300 -0.024 0.000 2.464 33 C HA 0.264 4.724 4.460 0.000 0.000 0.370 33 C C -1.448 173.527 174.990 -0.026 0.000 1.267 33 C CA -1.918 57.083 59.018 -0.027 0.000 1.781 33 C CB -0.643 27.087 27.740 -0.018 0.000 2.431 33 C HN 0.476 nan 8.230 nan 0.000 0.556 34 P HA 0.125 nan 4.420 nan 0.000 0.277 34 P C -0.343 176.920 177.300 -0.062 0.000 1.617 34 P CA 1.042 64.116 63.100 -0.043 0.000 0.829 34 P CB -0.121 31.552 31.700 -0.045 0.000 1.774 35 E N 0.254 120.429 120.200 -0.042 0.000 2.380 35 E HA 0.149 4.499 4.350 0.000 0.000 0.280 35 E C -0.767 175.820 176.600 -0.020 0.000 1.100 35 E CA 0.007 56.380 56.400 -0.045 0.000 0.608 35 E CB -0.311 29.350 29.700 -0.066 0.000 1.174 35 E HN 0.546 nan 8.360 nan 0.000 0.413 36 C N -0.422 118.867 119.300 -0.019 0.000 0.247 36 C HA -0.003 4.457 4.460 0.000 0.000 0.024 36 C C 1.486 176.469 174.990 -0.012 0.000 0.178 36 C CA -0.247 58.764 59.018 -0.012 0.000 0.502 36 C CB -0.537 27.200 27.740 -0.005 0.000 3.208 36 C HN 0.706 nan 8.230 nan 0.000 1.114 37 K N 2.091 122.485 120.400 -0.009 0.000 2.148 37 K HA 0.287 4.607 4.320 0.000 0.000 0.204 37 K C 1.071 177.666 176.600 -0.009 0.000 1.050 37 K CA 1.425 57.707 56.287 -0.009 0.000 0.942 37 K CB -0.453 32.042 32.500 -0.007 0.000 0.724 37 K HN 2.155 nan 8.250 nan 0.000 0.446 38 A N 2.541 125.357 122.820 -0.007 0.000 2.608 38 A HA -0.078 4.242 4.320 0.000 0.000 0.246 38 A C 0.267 177.845 177.584 -0.010 0.000 0.998 38 A CA 0.514 52.547 52.037 -0.007 0.000 0.796 38 A CB -0.214 18.783 19.000 -0.005 0.000 0.895 38 A HN 0.280 nan 8.150 nan 0.000 0.508 39 M N 3.096 122.690 119.600 -0.009 0.000 2.180 39 M HA 0.332 4.812 4.480 0.000 0.000 0.358 39 M C 0.428 176.720 176.300 -0.012 0.000 1.233 39 M CA 0.349 55.643 55.300 -0.010 0.000 1.114 39 M CB 0.884 33.480 32.600 -0.007 0.000 1.594 39 M HN 0.854 nan 8.290 nan 0.000 0.467 40 K N 4.221 124.610 120.400 -0.017 0.000 2.509 40 K HA 0.757 5.077 4.320 0.000 0.000 0.266 40 K C -3.120 173.471 176.600 -0.015 0.000 0.987 40 K CA -1.695 54.581 56.287 -0.019 0.000 0.868 40 K CB 2.271 34.752 32.500 -0.033 0.000 1.421 40 K HN 0.226 nan 8.250 nan 0.000 0.444 41 P HA 0.117 nan 4.420 nan 0.000 0.271 41 P C -2.450 174.859 177.300 0.014 0.000 1.216 41 P CA -1.118 61.986 63.100 0.007 0.000 0.776 41 P CB 0.142 31.846 31.700 0.008 0.000 0.881 42 P HA -0.064 nan 4.420 nan 0.000 0.268 42 P C 0.178 177.603 177.300 0.208 0.000 1.205 42 P CA 0.699 63.855 63.100 0.094 0.000 0.771 42 P CB -0.046 31.772 31.700 0.197 0.000 0.858 43 H N -1.417 117.615 119.070 -0.063 0.000 2.903 43 H HA -0.082 4.474 4.556 0.000 0.000 0.285 43 H C -0.559 174.715 175.328 -0.090 0.000 1.231 43 H CA 0.954 56.959 56.048 -0.070 0.000 1.135 43 H CB -2.434 27.303 29.762 -0.040 0.000 1.328 43 H HN 0.501 nan 8.280 nan 0.000 0.388 44 T N -0.668 113.852 114.554 -0.057 0.000 2.881 44 T HA 0.427 4.777 4.350 0.000 0.000 0.291 44 T C 0.496 175.097 174.700 -0.165 0.000 0.990 44 T CA -0.732 61.324 62.100 -0.074 0.000 0.976 44 T CB 2.742 71.591 68.868 -0.033 0.000 0.970 44 T HN 0.059 nan 8.240 nan 0.000 0.438 45 V N 2.680 122.485 119.914 -0.182 0.000 2.493 45 V HA 0.187 4.307 4.120 0.000 0.000 0.292 45 V C 0.604 176.645 176.094 -0.089 0.000 1.016 45 V CA -0.226 61.942 62.300 -0.220 0.000 1.097 45 V CB 0.242 32.016 31.823 -0.082 0.000 0.947 45 V HN 1.144 nan 8.190 nan 0.000 0.479 46 C N 9.049 128.310 119.300 -0.065 0.000 2.396 46 C HA 0.570 5.030 4.460 0.000 0.000 0.321 46 C C -0.525 174.474 174.990 0.015 0.000 1.233 46 C CA -1.764 57.243 59.018 -0.018 0.000 1.440 46 C CB 1.742 29.465 27.740 -0.028 0.000 2.110 46 C HN 0.790 nan 8.230 nan 0.000 0.473 47 P HA -0.240 nan 4.420 nan 0.000 0.224 47 P C 0.055 177.368 177.300 0.022 0.000 1.153 47 P CA 1.750 64.864 63.100 0.023 0.000 0.947 47 P CB -0.086 31.623 31.700 0.015 0.000 0.790 48 E N -0.042 120.166 120.200 0.014 0.000 1.833 48 E HA 0.168 4.518 4.350 0.000 0.000 0.258 48 E C 0.397 177.007 176.600 0.016 0.000 1.257 48 E CA 0.418 56.824 56.400 0.011 0.000 1.003 48 E CB -1.174 28.528 29.700 0.005 0.000 1.068 48 E HN 0.465 nan 8.360 nan 0.000 0.422 49 C N -0.183 119.131 119.300 0.023 0.000 4.513 49 C HA -0.070 4.390 4.460 0.000 0.000 0.290 49 C C 1.478 176.505 174.990 0.061 0.000 1.025 49 C CA -0.714 58.322 59.018 0.030 0.000 2.692 49 C CB -2.154 25.600 27.740 0.024 0.000 1.605 49 C HN 0.913 nan 8.230 nan 0.000 0.642 50 G N 1.163 110.000 108.800 0.061 0.000 2.999 50 G HA2 -0.059 3.901 3.960 0.000 0.000 0.335 50 G HA3 -0.059 3.901 3.960 0.000 0.000 0.335 50 G C 0.302 175.319 174.900 0.195 0.000 1.346 50 G CA 2.656 47.811 45.100 0.091 0.000 1.351 50 G HN 2.670 nan 8.290 nan 0.000 0.902 51 Y N -4.667 115.632 120.300 -0.002 0.000 3.064 51 Y HA 0.155 4.705 4.550 0.000 0.000 0.422 51 Y C 0.173 176.096 175.900 0.039 0.000 1.283 51 Y CA -0.367 57.732 58.100 -0.001 0.000 1.116 51 Y CB -1.024 37.456 38.460 0.033 0.000 2.880 51 Y HN 0.306 nan 8.280 nan 0.000 0.362 52 Y N 1.805 121.162 120.300 -1.571 0.000 2.874 52 Y HA 0.261 4.811 4.550 0.000 0.000 0.311 52 Y C 1.001 176.609 175.900 -0.487 0.000 1.174 52 Y CA 1.663 59.141 58.100 -1.035 0.000 1.414 52 Y CB -0.809 36.861 38.460 -1.316 0.000 0.987 52 Y HN 0.701 nan 8.280 nan 0.000 0.547 53 A N -1.798 120.933 122.820 -0.148 0.000 3.289 53 A HA 0.624 4.944 4.320 0.000 0.000 0.115 53 A C 0.054 177.641 177.584 0.004 0.000 1.427 53 A CA -0.143 51.870 52.037 -0.040 0.000 2.606 53 A CB -0.395 18.592 19.000 -0.022 0.000 2.953 53 A HN 0.116 nan 8.150 nan 0.000 1.262 54 G N -0.921 107.897 108.800 0.031 0.000 2.478 54 G HA2 0.580 4.540 3.960 0.000 0.000 0.317 54 G HA3 0.580 4.540 3.960 0.000 0.000 0.317 54 G C -0.346 174.589 174.900 0.059 0.000 1.259 54 G CA -0.084 45.039 45.100 0.039 0.000 0.933 54 G HN 0.659 nan 8.290 nan 0.000 0.478 55 R N 0.692 121.225 120.500 0.055 0.000 5.266 55 R HA 0.396 4.736 4.340 0.000 0.000 0.074 55 R C 0.056 176.379 176.300 0.038 0.000 0.697 55 R CA -0.047 56.086 56.100 0.054 0.000 1.217 55 R CB -0.339 30.005 30.300 0.074 0.000 1.389 55 R HN 0.617 nan 8.270 nan 0.000 0.392 56 K N 0.000 120.423 120.400 0.038 0.000 2.780 56 K HA 0.000 4.320 4.320 0.000 0.000 0.191 56 K CA 0.000 56.303 56.287 0.027 0.000 0.838 56 K CB 0.000 32.512 32.500 0.020 0.000 1.064 56 K HN 0.000 nan 8.250 nan 0.000 0.543