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 3kiw_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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 K N -1.228 119.187 120.400 0.026 0.000 2.367 3 K HA 0.640 4.960 4.320 -0.000 0.000 0.272 3 K C 0.473 177.129 176.600 0.093 0.000 1.046 3 K CA -0.619 55.694 56.287 0.044 0.000 0.895 3 K CB 0.622 33.154 32.500 0.053 0.000 1.512 3 K HN 0.142 nan 8.250 nan 0.000 0.433 4 H N 0.164 119.235 119.070 0.002 0.000 2.368 4 H HA 0.068 4.624 4.556 -0.000 0.000 0.303 4 H C -1.299 174.030 175.328 0.002 0.000 1.043 4 H CA 0.378 56.427 56.048 0.002 0.000 1.238 4 H CB -0.503 29.260 29.762 0.001 0.000 1.417 4 H HN 0.380 nan 8.280 nan 0.000 0.548 5 P HA 0.045 nan 4.420 nan 0.000 0.268 5 P C -1.494 175.824 177.300 0.031 0.000 1.205 5 P CA 0.422 63.528 63.100 0.009 0.000 0.771 5 P CB 1.299 32.991 31.700 -0.014 0.000 0.858 6 V N 4.274 124.199 119.914 0.019 0.000 2.851 6 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 6 V C -2.218 173.883 176.094 0.011 0.000 1.129 6 V CA -1.451 60.861 62.300 0.020 0.000 0.932 6 V CB 2.046 33.886 31.823 0.028 0.000 1.024 6 V HN 0.616 nan 8.190 nan 0.000 0.426 7 P HA 0.113 nan 4.420 nan 0.000 0.262 7 P C 0.114 177.417 177.300 0.006 0.000 1.199 7 P CA -0.113 62.991 63.100 0.006 0.000 0.763 7 P CB 1.095 32.799 31.700 0.007 0.000 0.790 8 K N 2.505 122.907 120.400 0.003 0.000 2.211 8 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 8 K C 0.555 177.157 176.600 0.003 0.000 1.050 8 K CA 1.299 57.588 56.287 0.003 0.000 0.945 8 K CB 0.212 32.712 32.500 0.001 0.000 0.732 8 K HN 0.314 nan 8.250 nan 0.000 0.451 9 K N 0.109 120.511 120.400 0.002 0.000 2.532 9 K HA 0.155 4.475 4.320 -0.000 0.000 0.265 9 K C -1.413 175.188 176.600 0.001 0.000 0.948 9 K CA -0.788 55.500 56.287 0.002 0.000 0.842 9 K CB 1.673 34.173 32.500 0.001 0.000 1.392 9 K HN -0.087 nan 8.250 nan 0.000 0.436 10 K N 1.732 122.132 120.400 0.001 0.000 2.416 10 K HA 0.072 4.392 4.320 -0.000 0.000 0.283 10 K C -0.450 176.149 176.600 -0.002 0.000 1.037 10 K CA 0.156 56.442 56.287 -0.000 0.000 0.995 10 K CB 0.260 32.760 32.500 -0.001 0.000 0.938 10 K HN 0.562 nan 8.250 nan 0.000 0.475 11 T N 2.095 116.647 114.554 -0.002 0.000 2.784 11 T HA 0.032 4.382 4.350 -0.000 0.000 0.291 11 T C 0.446 175.141 174.700 -0.007 0.000 0.942 11 T CA -0.633 61.464 62.100 -0.004 0.000 1.161 11 T CB 0.405 69.270 68.868 -0.005 0.000 0.885 11 T HN 0.630 nan 8.240 nan 0.000 0.534 12 S N 2.801 118.497 115.700 -0.008 0.000 2.560 12 S HA 0.044 4.514 4.470 -0.000 0.000 0.276 12 S C 1.230 175.822 174.600 -0.014 0.000 1.350 12 S CA -0.622 57.572 58.200 -0.009 0.000 1.024 12 S CB 0.567 63.762 63.200 -0.009 0.000 0.864 12 S HN 0.707 nan 8.310 nan 0.000 0.536 13 K N 1.957 122.348 120.400 -0.015 0.000 2.032 13 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 13 K C 2.494 179.080 176.600 -0.024 0.000 1.048 13 K CA 1.525 57.800 56.287 -0.020 0.000 0.927 13 K CB -0.993 31.497 32.500 -0.018 0.000 0.712 13 K HN 0.724 nan 8.250 nan 0.000 0.441 14 A N 1.357 124.165 122.820 -0.020 0.000 1.870 14 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 14 A C 2.176 179.745 177.584 -0.024 0.000 1.224 14 A CA 2.256 54.280 52.037 -0.021 0.000 0.650 14 A CB -0.743 18.248 19.000 -0.016 0.000 0.836 14 A HN 0.301 nan 8.150 nan 0.000 0.454 15 R N -0.545 119.944 120.500 -0.019 0.000 2.115 15 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 15 R C 2.475 178.760 176.300 -0.026 0.000 1.111 15 R CA 1.456 57.546 56.100 -0.017 0.000 0.976 15 R CB -0.240 30.055 30.300 -0.009 0.000 0.870 15 R HN 0.674 nan 8.270 nan 0.000 0.445 16 R N 0.607 121.089 120.500 -0.030 0.000 2.082 16 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 16 R C 1.309 177.565 176.300 -0.074 0.000 1.136 16 R CA 2.264 58.338 56.100 -0.044 0.000 0.935 16 R CB -0.334 29.943 30.300 -0.039 0.000 0.842 16 R HN 0.201 nan 8.270 nan 0.000 0.430 17 D N 0.470 120.827 120.400 -0.071 0.000 2.144 17 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 17 D C 1.856 178.097 176.300 -0.098 0.000 0.978 17 D CA 1.417 55.361 54.000 -0.092 0.000 0.833 17 D CB -0.247 40.512 40.800 -0.067 0.000 0.961 17 D HN 0.483 nan 8.370 nan 0.000 0.470 18 A N 1.371 124.150 122.820 -0.068 0.000 1.978 18 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 18 A C 2.183 179.731 177.584 -0.060 0.000 1.170 18 A CA 1.341 53.342 52.037 -0.060 0.000 0.636 18 A CB -0.567 18.413 19.000 -0.033 0.000 0.810 18 A HN 0.111 nan 8.150 nan 0.000 0.448 19 R N -0.191 120.278 120.500 -0.052 0.000 2.115 19 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 19 R C 1.569 177.832 176.300 -0.061 0.000 1.111 19 R CA 1.150 57.243 56.100 -0.011 0.000 0.976 19 R CB -0.173 30.118 30.300 -0.014 0.000 0.870 19 R HN 0.498 nan 8.270 nan 0.000 0.445 20 R N 0.501 120.856 120.500 -0.242 0.000 2.319 20 R HA 0.016 4.356 4.340 -0.000 0.000 0.204 20 R C 2.041 178.240 176.300 -0.168 0.000 0.954 20 R CA 0.599 56.396 56.100 -0.506 0.000 1.066 20 R CB 0.179 30.134 30.300 -0.574 0.000 0.991 20 R HN 0.308 nan 8.270 nan 0.000 0.486 21 S N 0.664 116.268 115.700 -0.161 0.000 2.374 21 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 21 S C 1.497 175.954 174.600 -0.238 0.000 1.037 21 S CA 1.046 59.093 58.200 -0.255 0.000 1.024 21 S CB -0.378 62.556 63.200 -0.442 0.000 0.861 21 S HN 0.447 nan 8.310 nan 0.000 0.456 22 H N -0.054 119.100 119.070 0.139 0.000 2.556 22 H HA 0.141 4.697 4.556 0.000 0.000 0.268 22 H C 1.124 176.548 175.328 0.160 0.000 0.996 22 H CA 0.922 57.049 56.048 0.131 0.000 1.157 22 H CB -0.361 29.460 29.762 0.099 0.000 1.355 22 H HN 0.574 nan 8.280 nan 0.000 0.597 23 H N 0.799 119.902 119.070 0.055 0.000 2.555 23 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 23 H C 1.156 176.497 175.328 0.021 0.000 0.988 23 H CA 0.294 56.365 56.048 0.038 0.000 1.178 23 H CB -0.108 29.667 29.762 0.022 0.000 1.373 23 H HN 0.308 nan 8.280 nan 0.000 0.588 24 A N 0.801 123.692 122.820 0.118 0.000 2.613 24 A HA 0.052 4.372 4.320 -0.000 0.000 0.230 24 A C 0.330 177.940 177.584 0.044 0.000 1.051 24 A CA 0.067 52.141 52.037 0.062 0.000 0.754 24 A CB -0.119 18.904 19.000 0.040 0.000 0.979 24 A HN 0.419 nan 8.150 nan 0.000 0.510 25 L N 1.207 122.449 121.223 0.031 0.000 2.343 25 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 25 L C 0.709 177.587 176.870 0.014 0.000 1.056 25 L CA -0.342 54.509 54.840 0.019 0.000 0.804 25 L CB 1.825 43.894 42.059 0.017 0.000 1.203 25 L HN 0.815 nan 8.230 nan 0.000 0.440 26 T N 4.022 118.581 114.554 0.009 0.000 2.767 26 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 26 T C -2.253 172.450 174.700 0.005 0.000 0.963 26 T CA -1.297 60.807 62.100 0.008 0.000 1.019 26 T CB 0.994 69.865 68.868 0.005 0.000 0.923 26 T HN 0.340 nan 8.240 nan 0.000 0.468 27 P HA 0.237 nan 4.420 nan 0.000 0.266 27 P C -2.222 175.080 177.300 0.004 0.000 1.195 27 P CA -0.912 62.191 63.100 0.005 0.000 0.768 27 P CB -0.067 31.636 31.700 0.005 0.000 0.838 28 P HA 0.018 nan 4.420 nan 0.000 0.269 28 P C -0.530 176.773 177.300 0.004 0.000 1.217 28 P CA -0.071 63.031 63.100 0.003 0.000 0.783 28 P CB 0.284 31.985 31.700 0.002 0.000 0.898 29 T N 0.205 114.763 114.554 0.006 0.000 2.744 29 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 29 T C -0.118 174.589 174.700 0.012 0.000 0.957 29 T CA -0.679 61.427 62.100 0.010 0.000 1.002 29 T CB -0.026 68.850 68.868 0.013 0.000 0.919 29 T HN 0.244 nan 8.240 nan 0.000 0.468 30 L N 3.613 124.842 121.223 0.009 0.000 2.388 30 L HA 0.839 5.179 4.340 -0.000 0.000 0.264 30 L C -0.396 176.476 176.870 0.003 0.000 0.998 30 L CA -1.493 53.350 54.840 0.005 0.000 0.817 30 L CB 2.431 44.491 42.059 0.001 0.000 1.338 30 L HN 0.726 nan 8.230 nan 0.000 0.414 31 V N -0.226 119.686 119.914 -0.004 0.000 2.962 31 V HA 0.708 4.828 4.120 -0.000 0.000 0.313 31 V C -2.833 173.250 176.094 -0.018 0.000 1.099 31 V CA -2.495 59.800 62.300 -0.010 0.000 0.971 31 V CB 1.927 33.741 31.823 -0.016 0.000 1.028 31 V HN 0.471 nan 8.190 nan 0.000 0.430 32 P HA 0.275 nan 4.420 nan 0.000 0.274 32 P C -0.585 176.699 177.300 -0.026 0.000 1.231 32 P CA -0.229 62.860 63.100 -0.018 0.000 0.790 32 P CB 0.642 32.334 31.700 -0.014 0.000 0.951 33 C N 5.411 124.696 119.300 -0.025 0.000 2.464 33 C HA 0.266 4.726 4.460 -0.000 0.000 0.370 33 C C -1.435 173.539 174.990 -0.026 0.000 1.267 33 C CA -1.933 57.069 59.018 -0.027 0.000 1.781 33 C CB -0.631 27.099 27.740 -0.017 0.000 2.431 33 C HN 0.479 nan 8.230 nan 0.000 0.556 34 P HA 0.121 nan 4.420 nan 0.000 0.277 34 P C -0.338 176.924 177.300 -0.062 0.000 1.617 34 P CA 1.050 64.124 63.100 -0.043 0.000 0.829 34 P CB -0.120 31.553 31.700 -0.046 0.000 1.774 35 E N 0.248 120.423 120.200 -0.042 0.000 2.380 35 E HA 0.154 4.504 4.350 -0.000 0.000 0.280 35 E C -0.765 175.823 176.600 -0.020 0.000 1.100 35 E CA 0.006 56.379 56.400 -0.045 0.000 0.608 35 E CB -0.262 29.399 29.700 -0.066 0.000 1.174 35 E HN 0.538 nan 8.360 nan 0.000 0.413 36 C N -0.407 118.882 119.300 -0.019 0.000 0.247 36 C HA -0.005 4.455 4.460 -0.000 0.000 0.024 36 C C 1.482 176.465 174.990 -0.012 0.000 0.178 36 C CA -0.253 58.757 59.018 -0.012 0.000 0.502 36 C CB -0.543 27.194 27.740 -0.005 0.000 3.208 36 C HN 0.711 nan 8.230 nan 0.000 1.114 37 K N 2.074 122.468 120.400 -0.009 0.000 2.147 37 K HA 0.284 4.604 4.320 -0.000 0.000 0.205 37 K C 1.067 177.661 176.600 -0.009 0.000 1.049 37 K CA 1.430 57.712 56.287 -0.009 0.000 0.936 37 K CB -0.446 32.050 32.500 -0.007 0.000 0.722 37 K HN 2.143 nan 8.250 nan 0.000 0.446 38 A N 2.516 125.332 122.820 -0.007 0.000 2.608 38 A HA -0.071 4.249 4.320 -0.000 0.000 0.246 38 A C 0.261 177.839 177.584 -0.010 0.000 0.998 38 A CA 0.502 52.535 52.037 -0.007 0.000 0.796 38 A CB -0.201 18.796 19.000 -0.004 0.000 0.895 38 A HN 0.276 nan 8.150 nan 0.000 0.508 39 M N 3.085 122.679 119.600 -0.009 0.000 2.180 39 M HA 0.341 4.821 4.480 -0.000 0.000 0.358 39 M C 0.415 176.708 176.300 -0.012 0.000 1.233 39 M CA 0.321 55.615 55.300 -0.010 0.000 1.114 39 M CB 0.919 33.515 32.600 -0.007 0.000 1.594 39 M HN 0.854 nan 8.290 nan 0.000 0.467 40 K N 4.106 124.495 120.400 -0.017 0.000 2.509 40 K HA 0.752 5.072 4.320 -0.000 0.000 0.266 40 K C -3.129 173.461 176.600 -0.016 0.000 0.987 40 K CA -1.692 54.584 56.287 -0.020 0.000 0.868 40 K CB 2.284 34.765 32.500 -0.033 0.000 1.421 40 K HN 0.228 nan 8.250 nan 0.000 0.444 41 P HA 0.116 nan 4.420 nan 0.000 0.271 41 P C -2.446 174.862 177.300 0.013 0.000 1.216 41 P CA -1.111 61.993 63.100 0.006 0.000 0.776 41 P CB 0.156 31.860 31.700 0.008 0.000 0.881 42 P HA -0.067 nan 4.420 nan 0.000 0.268 42 P C 0.178 177.597 177.300 0.197 0.000 1.205 42 P CA 0.717 63.868 63.100 0.087 0.000 0.771 42 P CB -0.047 31.768 31.700 0.193 0.000 0.858 43 H N -1.439 117.592 119.070 -0.064 0.000 2.903 43 H HA -0.081 4.475 4.556 -0.000 0.000 0.285 43 H C -0.550 174.723 175.328 -0.091 0.000 1.231 43 H CA 0.953 56.958 56.048 -0.071 0.000 1.135 43 H CB -2.429 27.308 29.762 -0.041 0.000 1.328 43 H HN 0.503 nan 8.280 nan 0.000 0.388 44 T N -0.677 113.842 114.554 -0.058 0.000 2.881 44 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 44 T C 0.498 175.099 174.700 -0.166 0.000 0.990 44 T CA -0.734 61.321 62.100 -0.075 0.000 0.976 44 T CB 2.785 71.633 68.868 -0.033 0.000 0.970 44 T HN 0.057 nan 8.240 nan 0.000 0.438 45 V N 2.671 122.476 119.914 -0.181 0.000 2.485 45 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 45 V C 0.580 176.623 176.094 -0.086 0.000 1.022 45 V CA -0.232 61.938 62.300 -0.216 0.000 1.067 45 V CB 0.253 32.029 31.823 -0.078 0.000 0.967 45 V HN 1.145 nan 8.190 nan 0.000 0.479 46 C N 9.056 128.318 119.300 -0.063 0.000 2.441 46 C HA 0.570 5.030 4.460 -0.000 0.000 0.318 46 C C -0.525 174.475 174.990 0.017 0.000 1.222 46 C CA -1.765 57.243 59.018 -0.017 0.000 1.474 46 C CB 1.752 29.476 27.740 -0.027 0.000 2.125 46 C HN 0.790 nan 8.230 nan 0.000 0.479 47 P HA -0.237 nan 4.420 nan 0.000 0.221 47 P C 0.055 177.369 177.300 0.023 0.000 1.160 47 P CA 1.741 64.855 63.100 0.024 0.000 0.933 47 P CB -0.079 31.630 31.700 0.015 0.000 0.793 48 E N -0.038 120.171 120.200 0.014 0.000 1.833 48 E HA 0.169 4.519 4.350 -0.000 0.000 0.258 48 E C 0.400 177.009 176.600 0.016 0.000 1.257 48 E CA 0.400 56.806 56.400 0.011 0.000 1.003 48 E CB -1.181 28.521 29.700 0.005 0.000 1.068 48 E HN 0.465 nan 8.360 nan 0.000 0.422 49 C N -0.151 119.163 119.300 0.023 0.000 4.513 49 C HA -0.069 4.391 4.460 -0.000 0.000 0.290 49 C C 1.467 176.493 174.990 0.060 0.000 1.025 49 C CA -0.688 58.348 59.018 0.030 0.000 2.692 49 C CB -2.138 25.617 27.740 0.024 0.000 1.605 49 C HN 0.913 nan 8.230 nan 0.000 0.642 50 G N 1.176 110.012 108.800 0.061 0.000 2.999 50 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.335 50 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.335 50 G C 0.318 175.335 174.900 0.195 0.000 1.346 50 G CA 2.666 47.821 45.100 0.090 0.000 1.351 50 G HN 2.685 nan 8.290 nan 0.000 0.902 51 Y N -4.678 115.621 120.300 -0.002 0.000 3.064 51 Y HA 0.151 4.701 4.550 -0.000 0.000 0.422 51 Y C 0.193 176.116 175.900 0.038 0.000 1.283 51 Y CA -0.340 57.759 58.100 -0.002 0.000 1.116 51 Y CB -1.027 37.451 38.460 0.031 0.000 2.880 51 Y HN 0.307 nan 8.280 nan 0.000 0.362 52 Y N 1.796 121.126 120.300 -1.616 0.000 2.874 52 Y HA 0.256 4.806 4.550 0.000 0.000 0.311 52 Y C 1.009 176.616 175.900 -0.488 0.000 1.174 52 Y CA 1.675 59.146 58.100 -1.048 0.000 1.414 52 Y CB -0.807 36.867 38.460 -1.310 0.000 0.987 52 Y HN 0.704 nan 8.280 nan 0.000 0.547 53 A N -1.801 120.928 122.820 -0.152 0.000 3.289 53 A HA 0.621 4.941 4.320 -0.000 0.000 0.115 53 A C 0.066 177.651 177.584 0.002 0.000 1.427 53 A CA -0.144 51.869 52.037 -0.041 0.000 2.606 53 A CB -0.402 18.585 19.000 -0.023 0.000 2.953 53 A HN 0.115 nan 8.150 nan 0.000 1.262 54 G N -0.894 107.923 108.800 0.029 0.000 2.478 54 G HA2 0.579 4.539 3.960 -0.000 0.000 0.317 54 G HA3 0.579 4.539 3.960 -0.000 0.000 0.317 54 G C -0.336 174.598 174.900 0.058 0.000 1.259 54 G CA -0.079 45.044 45.100 0.038 0.000 0.933 54 G HN 0.659 nan 8.290 nan 0.000 0.478 55 R N 0.712 121.245 120.500 0.054 0.000 5.225 55 R HA 0.407 4.747 4.340 -0.000 0.000 0.088 55 R C 0.036 176.359 176.300 0.038 0.000 0.705 55 R CA -0.060 56.073 56.100 0.054 0.000 1.064 55 R CB -0.316 30.029 30.300 0.074 0.000 1.417 55 R HN 0.615 nan 8.270 nan 0.000 0.390 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 0.026 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