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 1ifk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADDATSQAKA AFDSLTAQAT EMSGYAWALV VLVVGATVGI KLFKKFVSRA DATA SEQUENCE S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N 0.985 121.391 120.400 0.009 0.000 2.183 2 D HA -0.125 4.519 4.640 0.006 0.000 0.203 2 D C 0.735 177.040 176.300 0.009 0.000 0.969 2 D CA 1.352 55.358 54.000 0.011 0.000 0.842 2 D CB 0.273 41.080 40.800 0.012 0.000 0.957 2 D HN 0.695 nan 8.370 nan 0.000 0.484 3 D N 1.492 121.895 120.400 0.005 0.000 2.123 3 D HA -0.154 4.489 4.640 0.006 0.000 0.196 3 D C 2.113 178.411 176.300 -0.003 0.000 0.992 3 D CA 1.003 55.004 54.000 0.001 0.000 0.833 3 D CB -0.088 40.711 40.800 -0.001 0.000 0.954 3 D HN 0.102 nan 8.370 nan 0.000 0.455 4 A N 0.965 123.784 122.820 -0.002 0.000 1.892 4 A HA -0.218 4.106 4.320 0.006 0.000 0.218 4 A C 2.419 180.000 177.584 -0.004 0.000 1.188 4 A CA 2.410 54.443 52.037 -0.006 0.000 0.631 4 A CB -1.075 17.925 19.000 -0.001 0.000 0.822 4 A HN 0.226 nan 8.150 nan 0.000 0.447 5 T N -0.031 114.530 114.554 0.011 0.000 2.915 5 T HA -0.072 4.281 4.350 0.006 0.000 0.269 5 T C 2.160 176.873 174.700 0.021 0.000 1.071 5 T CA 1.382 63.498 62.100 0.026 0.000 1.132 5 T CB -0.263 68.631 68.868 0.043 0.000 0.878 5 T HN 0.507 nan 8.240 nan 0.000 0.479 6 S N 1.314 117.020 115.700 0.010 0.000 2.356 6 S HA -0.129 4.344 4.470 0.006 0.000 0.223 6 S C 2.272 176.864 174.600 -0.013 0.000 1.032 6 S CA 0.831 59.034 58.200 0.004 0.000 1.005 6 S CB -0.260 62.942 63.200 0.003 0.000 0.867 6 S HN 0.447 nan 8.310 nan 0.000 0.449 7 Q N 1.180 120.963 119.800 -0.029 0.000 2.030 7 Q HA -0.056 4.287 4.340 0.006 0.000 0.204 7 Q C 2.587 178.522 176.000 -0.108 0.000 0.986 7 Q CA 1.616 57.385 55.803 -0.056 0.000 0.843 7 Q CB -0.844 27.862 28.738 -0.054 0.000 0.904 7 Q HN 0.578 nan 8.270 nan 0.000 0.420 8 A N 1.499 124.242 122.820 -0.129 0.000 1.940 8 A HA -0.227 4.097 4.320 0.006 0.000 0.219 8 A C 2.123 179.582 177.584 -0.209 0.000 1.176 8 A CA 1.745 53.623 52.037 -0.265 0.000 0.631 8 A CB -0.390 18.501 19.000 -0.181 0.000 0.814 8 A HN 0.284 nan 8.150 nan 0.000 0.446 9 K N -0.457 119.948 120.400 0.009 0.000 2.009 9 K HA -0.107 4.217 4.320 0.006 0.000 0.210 9 K C 2.386 179.025 176.600 0.064 0.000 1.049 9 K CA 1.245 57.594 56.287 0.105 0.000 0.929 9 K CB -0.392 32.160 32.500 0.086 0.000 0.714 9 K HN 0.439 nan 8.250 nan 0.000 0.440 10 A N 1.545 124.370 122.820 0.008 0.000 1.908 10 A HA -0.162 4.162 4.320 0.006 0.000 0.218 10 A C 2.376 179.951 177.584 -0.015 0.000 1.181 10 A CA 2.009 54.047 52.037 0.001 0.000 0.627 10 A CB -0.735 18.260 19.000 -0.008 0.000 0.818 10 A HN 0.373 nan 8.150 nan 0.000 0.445 11 A N -1.140 121.629 122.820 -0.085 0.000 1.933 11 A HA 0.035 4.359 4.320 0.006 0.000 0.218 11 A C 1.856 179.403 177.584 -0.061 0.000 1.175 11 A CA 1.504 53.471 52.037 -0.118 0.000 0.628 11 A CB -0.718 18.161 19.000 -0.202 0.000 0.814 11 A HN 0.451 nan 8.150 nan 0.000 0.444 12 F N 0.922 120.878 119.950 0.009 0.000 2.234 12 F HA -0.115 4.416 4.527 0.006 0.000 0.299 12 F C 2.087 177.893 175.800 0.011 0.000 1.087 12 F CA 0.883 58.889 58.000 0.010 0.000 1.340 12 F CB -0.605 38.400 39.000 0.009 0.000 1.031 12 F HN 0.272 nan 8.300 nan 0.000 0.500 13 D N -0.355 120.150 120.400 0.176 0.000 2.117 13 D HA -0.131 4.512 4.640 0.006 0.000 0.197 13 D C 2.320 178.667 176.300 0.078 0.000 0.987 13 D CA 1.592 55.654 54.000 0.103 0.000 0.829 13 D CB -0.291 40.553 40.800 0.072 0.000 0.961 13 D HN 0.198 nan 8.370 nan 0.000 0.460 14 S N 0.853 116.590 115.700 0.063 0.000 2.368 14 S HA -0.096 4.378 4.470 0.006 0.000 0.225 14 S C 2.287 176.925 174.600 0.063 0.000 1.030 14 S CA 0.587 58.817 58.200 0.050 0.000 0.999 14 S CB -0.223 62.994 63.200 0.028 0.000 0.844 14 S HN 0.247 nan 8.310 nan 0.000 0.459 15 L N 0.970 122.246 121.223 0.089 0.000 2.093 15 L HA -0.100 4.244 4.340 0.006 0.000 0.208 15 L C 2.587 179.512 176.870 0.092 0.000 1.085 15 L CA 1.186 56.087 54.840 0.103 0.000 0.755 15 L CB -1.236 40.916 42.059 0.155 0.000 0.904 15 L HN 0.307 nan 8.230 nan 0.000 0.435 16 T N -0.066 114.544 114.554 0.094 0.000 2.857 16 T HA -0.071 4.282 4.350 0.006 0.000 0.266 16 T C 2.096 176.831 174.700 0.059 0.000 1.048 16 T CA 1.094 63.234 62.100 0.067 0.000 1.139 16 T CB -0.211 68.691 68.868 0.056 0.000 0.874 16 T HN 0.410 nan 8.240 nan 0.000 0.455 17 A N 1.633 124.488 122.820 0.057 0.000 1.933 17 A HA -0.195 4.128 4.320 0.006 0.000 0.218 17 A C 2.301 179.918 177.584 0.055 0.000 1.175 17 A CA 1.569 53.636 52.037 0.051 0.000 0.628 17 A CB -0.713 18.313 19.000 0.044 0.000 0.814 17 A HN 0.535 nan 8.150 nan 0.000 0.444 18 Q N -0.640 119.195 119.800 0.058 0.000 2.096 18 Q HA -0.169 4.175 4.340 0.006 0.000 0.204 18 Q C 2.411 178.450 176.000 0.066 0.000 0.982 18 Q CA 1.597 57.437 55.803 0.062 0.000 0.850 18 Q CB -0.440 28.332 28.738 0.058 0.000 0.901 18 Q HN 0.706 nan 8.270 nan 0.000 0.422 19 A N 0.368 123.223 122.820 0.059 0.000 1.940 19 A HA -0.191 4.133 4.320 0.006 0.000 0.219 19 A C 2.190 179.812 177.584 0.063 0.000 1.176 19 A CA 1.896 53.966 52.037 0.054 0.000 0.631 19 A CB -0.784 18.243 19.000 0.044 0.000 0.814 19 A HN 0.374 nan 8.150 nan 0.000 0.446 20 T N -0.073 114.522 114.554 0.068 0.000 2.904 20 T HA -0.093 4.261 4.350 0.006 0.000 0.267 20 T C 1.676 176.420 174.700 0.073 0.000 1.059 20 T CA 1.494 63.642 62.100 0.081 0.000 1.137 20 T CB -0.194 68.717 68.868 0.072 0.000 0.879 20 T HN 0.681 nan 8.240 nan 0.000 0.467 21 E N 1.138 121.378 120.200 0.067 0.000 2.028 21 E HA -0.047 4.307 4.350 0.006 0.000 0.191 21 E C 2.253 178.933 176.600 0.134 0.000 0.988 21 E CA 1.108 57.548 56.400 0.067 0.000 0.799 21 E CB -0.262 29.493 29.700 0.092 0.000 0.755 21 E HN 0.452 nan 8.360 nan 0.000 0.447 22 M N 0.607 120.309 119.600 0.170 0.000 2.086 22 M HA -0.161 4.323 4.480 0.006 0.000 0.261 22 M C 2.488 178.871 176.300 0.138 0.000 1.067 22 M CA 1.174 56.596 55.300 0.204 0.000 1.116 22 M CB -0.219 32.449 32.600 0.114 0.000 1.348 22 M HN -0.028 nan 8.290 nan 0.000 0.407 23 S N 0.622 116.361 115.700 0.065 0.000 2.402 23 S HA -0.133 4.341 4.470 0.006 0.000 0.233 23 S C 1.989 176.629 174.600 0.067 0.000 1.030 23 S CA 1.371 59.574 58.200 0.004 0.000 1.003 23 S CB -0.916 62.283 63.200 -0.001 0.000 0.813 23 S HN 0.720 nan 8.310 nan 0.000 0.477 24 G N 0.330 109.197 108.800 0.110 0.000 2.446 24 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 24 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 24 G C 1.047 175.935 174.900 -0.018 0.000 1.168 24 G CA 0.807 45.950 45.100 0.072 0.000 0.771 24 G HN 0.541 nan 8.290 nan 0.000 0.551 25 Y N 1.343 121.683 120.300 0.066 0.000 2.256 25 Y HA 0.008 4.562 4.550 0.006 0.000 0.288 25 Y C 3.067 178.969 175.900 0.002 0.000 1.155 25 Y CA 0.675 58.796 58.100 0.035 0.000 1.203 25 Y CB -0.455 38.014 38.460 0.016 0.000 0.980 25 Y HN 0.277 nan 8.280 nan 0.000 0.530 26 A N -0.443 122.421 122.820 0.074 0.000 1.930 26 A HA -0.157 4.167 4.320 0.006 0.000 0.217 26 A C 1.975 179.466 177.584 -0.156 0.000 1.175 26 A CA 1.134 53.120 52.037 -0.085 0.000 0.627 26 A CB -1.023 17.857 19.000 -0.201 0.000 0.815 26 A HN 0.582 nan 8.150 nan 0.000 0.443 27 W N -0.157 121.159 121.300 0.027 0.000 2.335 27 W HA -0.148 4.515 4.660 0.005 0.000 0.311 27 W C 2.790 179.318 176.519 0.015 0.000 1.213 27 W CA 1.449 58.801 57.345 0.012 0.000 1.274 27 W CB -0.933 28.524 29.460 -0.005 0.000 1.148 27 W HN 0.464 nan 8.180 nan 0.000 0.498 28 A N 0.018 122.955 122.820 0.196 0.000 1.930 28 A HA -0.165 4.159 4.320 0.006 0.000 0.217 28 A C 2.093 179.744 177.584 0.113 0.000 1.175 28 A CA 1.456 53.575 52.037 0.137 0.000 0.627 28 A CB -1.057 18.008 19.000 0.108 0.000 0.815 28 A HN 0.268 nan 8.150 nan 0.000 0.443 29 L N 0.029 121.312 121.223 0.101 0.000 2.017 29 L HA -0.150 4.194 4.340 0.006 0.000 0.208 29 L C 2.268 179.165 176.870 0.044 0.000 1.073 29 L CA 1.598 56.476 54.840 0.063 0.000 0.745 29 L CB -0.151 41.937 42.059 0.048 0.000 0.894 29 L HN 0.247 nan 8.230 nan 0.000 0.432 30 V N -1.307 118.628 119.914 0.035 0.000 2.759 30 V HA -0.192 3.932 4.120 0.006 0.000 0.256 30 V C 2.417 178.560 176.094 0.081 0.000 1.080 30 V CA 1.064 63.389 62.300 0.042 0.000 1.101 30 V CB -0.293 31.534 31.823 0.006 0.000 0.698 30 V HN 0.283 nan 8.190 nan 0.000 0.477 31 V N 0.374 120.353 119.914 0.107 0.000 2.252 31 V HA -0.309 3.815 4.120 0.006 0.000 0.249 31 V C 2.327 178.461 176.094 0.068 0.000 1.056 31 V CA 2.407 64.763 62.300 0.094 0.000 1.022 31 V CB -0.549 31.334 31.823 0.100 0.000 0.641 31 V HN 0.466 nan 8.190 nan 0.000 0.445 32 L N -0.643 120.617 121.223 0.061 0.000 2.156 32 L HA -0.096 4.248 4.340 0.006 0.000 0.208 32 L C 2.382 179.276 176.870 0.040 0.000 1.095 32 L CA 0.751 55.620 54.840 0.048 0.000 0.770 32 L CB -0.593 41.494 42.059 0.045 0.000 0.914 32 L HN 0.193 nan 8.230 nan 0.000 0.439 33 V N -0.781 119.155 119.914 0.037 0.000 2.343 33 V HA -0.222 3.902 4.120 0.006 0.000 0.247 33 V C 2.400 178.516 176.094 0.036 0.000 1.051 33 V CA 1.477 63.795 62.300 0.030 0.000 1.036 33 V CB -0.348 31.488 31.823 0.021 0.000 0.654 33 V HN 0.218 nan 8.190 nan 0.000 0.451 34 V N 1.158 121.099 119.914 0.045 0.000 2.515 34 V HA -0.138 3.986 4.120 0.006 0.000 0.250 34 V C 2.648 178.771 176.094 0.049 0.000 1.058 34 V CA 1.936 64.266 62.300 0.049 0.000 1.064 34 V CB -1.473 30.384 31.823 0.057 0.000 0.675 34 V HN 0.599 nan 8.190 nan 0.000 0.461 35 G N 0.006 108.836 108.800 0.049 0.000 2.440 35 G HA2 -0.234 3.730 3.960 0.006 0.000 0.218 35 G HA3 -0.234 3.730 3.960 0.006 0.000 0.218 35 G C 1.786 176.718 174.900 0.053 0.000 1.154 35 G CA 1.093 46.222 45.100 0.049 0.000 0.767 35 G HN 0.602 nan 8.290 nan 0.000 0.552 36 A N 0.507 123.354 122.820 0.047 0.000 1.883 36 A HA -0.069 4.254 4.320 0.006 0.000 0.217 36 A C 2.562 180.177 177.584 0.053 0.000 1.186 36 A CA 2.636 54.700 52.037 0.045 0.000 0.624 36 A CB -1.014 18.003 19.000 0.028 0.000 0.822 36 A HN 0.336 nan 8.150 nan 0.000 0.444 37 T N -0.510 114.073 114.554 0.048 0.000 2.821 37 T HA -0.069 4.284 4.350 0.006 0.000 0.267 37 T C 1.838 176.576 174.700 0.064 0.000 1.046 37 T CA 1.393 63.524 62.100 0.051 0.000 1.139 37 T CB -0.443 68.450 68.868 0.041 0.000 0.871 37 T HN 0.163 nan 8.240 nan 0.000 0.454 38 V N 1.686 121.637 119.914 0.062 0.000 2.307 38 V HA -0.057 4.067 4.120 0.006 0.000 0.245 38 V C 2.907 179.049 176.094 0.080 0.000 1.045 38 V CA 1.915 64.253 62.300 0.063 0.000 1.024 38 V CB -1.497 30.356 31.823 0.050 0.000 0.651 38 V HN 0.579 nan 8.190 nan 0.000 0.449 39 G N 0.356 109.214 108.800 0.096 0.000 2.511 39 G HA2 -0.251 3.713 3.960 0.006 0.000 0.216 39 G HA3 -0.251 3.713 3.960 0.006 0.000 0.216 39 G C 1.578 176.657 174.900 0.299 0.000 1.218 39 G CA 1.306 46.496 45.100 0.150 0.000 0.788 39 G HN 0.472 nan 8.290 nan 0.000 0.560 40 I N 0.781 121.505 120.570 0.257 0.000 2.151 40 I HA -0.201 3.973 4.170 0.006 0.000 0.243 40 I C 2.681 178.925 176.117 0.212 0.000 1.080 40 I CA 1.336 62.775 61.300 0.231 0.000 1.339 40 I CB -0.097 37.942 38.000 0.065 0.000 1.039 40 I HN 0.020 nan 8.210 nan 0.000 0.409 41 K N 0.674 121.159 120.400 0.142 0.000 2.148 41 K HA -0.046 4.278 4.320 0.006 0.000 0.204 41 K C 2.083 178.761 176.600 0.129 0.000 1.050 41 K CA 1.211 57.568 56.287 0.117 0.000 0.942 41 K CB -0.550 31.998 32.500 0.080 0.000 0.724 41 K HN 0.380 nan 8.250 nan 0.000 0.446 42 L N -0.261 121.036 121.223 0.123 0.000 2.131 42 L HA -0.131 4.213 4.340 0.006 0.000 0.210 42 L C 2.266 179.208 176.870 0.121 0.000 1.092 42 L CA 0.971 55.885 54.840 0.123 0.000 0.759 42 L CB -0.503 41.603 42.059 0.078 0.000 0.903 42 L HN -0.033 nan 8.230 nan 0.000 0.435 43 F N 0.474 120.417 119.950 -0.010 0.000 2.065 43 F HA -0.275 4.254 4.527 0.003 0.000 0.298 43 F C 2.592 178.409 175.800 0.029 0.000 1.112 43 F CA 1.433 59.379 58.000 -0.090 0.000 1.212 43 F CB -0.408 38.524 39.000 -0.114 0.000 0.975 43 F HN -0.081 nan 8.300 nan 0.000 0.476 44 K N 0.434 120.975 120.400 0.235 0.000 2.147 44 K HA -0.142 4.182 4.320 0.006 0.000 0.205 44 K C 1.928 178.623 176.600 0.158 0.000 1.049 44 K CA 0.980 57.364 56.287 0.161 0.000 0.936 44 K CB -0.397 32.169 32.500 0.111 0.000 0.722 44 K HN 0.231 nan 8.250 nan 0.000 0.446 45 K N 0.409 120.914 120.400 0.176 0.000 2.032 45 K HA -0.104 4.220 4.320 0.006 0.000 0.209 45 K C 2.209 178.921 176.600 0.187 0.000 1.048 45 K CA 1.227 57.607 56.287 0.155 0.000 0.927 45 K CB -0.693 31.880 32.500 0.122 0.000 0.712 45 K HN 0.105 nan 8.250 nan 0.000 0.441 46 F N 1.391 121.345 119.950 0.005 0.000 2.161 46 F HA -0.188 4.342 4.527 0.004 0.000 0.300 46 F C 2.488 178.305 175.800 0.028 0.000 1.089 46 F CA 0.683 58.686 58.000 0.005 0.000 1.282 46 F CB -1.012 37.981 39.000 -0.011 0.000 1.010 46 F HN -0.252 nan 8.300 nan 0.000 0.485 47 V N -0.720 119.340 119.914 0.243 0.000 2.231 47 V HA -0.355 3.769 4.120 0.006 0.000 0.248 47 V C 2.355 178.508 176.094 0.098 0.000 1.054 47 V CA 2.372 64.759 62.300 0.145 0.000 1.015 47 V CB -1.097 30.798 31.823 0.121 0.000 0.638 47 V HN 0.300 nan 8.190 nan 0.000 0.444 48 S N -0.689 115.061 115.700 0.083 0.000 2.399 48 S HA -0.148 4.326 4.470 0.006 0.000 0.231 48 S C 2.044 176.663 174.600 0.031 0.000 1.022 48 S CA 0.980 59.210 58.200 0.050 0.000 0.983 48 S CB -0.281 62.944 63.200 0.042 0.000 0.803 48 S HN 0.446 nan 8.310 nan 0.000 0.480 49 R N 1.896 122.410 120.500 0.024 0.000 2.066 49 R HA 0.128 4.472 4.340 0.006 0.000 0.232 49 R C 2.444 178.739 176.300 -0.009 0.000 1.131 49 R CA 1.390 57.478 56.100 -0.019 0.000 0.955 49 R CB -1.391 28.854 30.300 -0.093 0.000 0.851 49 R HN 0.445 nan 8.270 nan 0.000 0.432 50 A N 1.244 124.077 122.820 0.022 0.000 2.121 50 A HA -0.011 4.313 4.320 0.006 0.000 0.218 50 A C 1.221 178.823 177.584 0.029 0.000 1.154 50 A CA 0.592 52.648 52.037 0.031 0.000 0.679 50 A CB -0.186 18.850 19.000 0.061 0.000 0.795 50 A HN 0.229 nan 8.150 nan 0.000 0.458 51 S N 0.000 115.719 115.700 0.031 0.000 2.498 51 S HA 0.000 4.474 4.470 0.006 0.000 0.327 51 S CA 0.000 58.215 58.200 0.025 0.000 1.107 51 S CB 0.000 63.217 63.200 0.029 0.000 0.593 51 S HN 0.000 nan 8.310 nan 0.000 0.517