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 3fik_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.004 0.000 0.946 3 G CA 0.000 45.102 45.100 0.004 0.000 0.502 4 I N 0.629 121.201 120.570 0.004 0.000 5.965 4 I HA -0.170 4.000 4.170 0.000 0.000 0.126 4 I C 0.037 176.157 176.117 0.005 0.000 1.819 4 I CA 0.906 62.208 61.300 0.004 0.000 2.039 4 I CB -1.009 36.993 38.000 0.004 0.000 3.417 4 I HN 0.448 nan 8.210 nan 0.000 0.170 5 R N 0.391 120.894 120.500 0.005 0.000 2.692 5 R HA 0.626 4.966 4.340 0.000 0.000 0.269 5 R C -1.337 174.967 176.300 0.007 0.000 1.030 5 R CA -0.725 55.379 56.100 0.007 0.000 0.882 5 R CB 1.801 32.106 30.300 0.009 0.000 1.250 5 R HN 0.066 nan 8.270 nan 0.000 0.465 6 E N 1.294 121.499 120.200 0.008 0.000 2.195 6 E HA 0.356 4.706 4.350 0.000 0.000 0.271 6 E C -0.947 175.659 176.600 0.010 0.000 0.923 6 E CA -0.712 55.693 56.400 0.007 0.000 0.790 6 E CB 1.650 31.354 29.700 0.007 0.000 1.155 6 E HN 0.228 nan 8.360 nan 0.000 0.402 7 K N 1.891 122.295 120.400 0.008 0.000 2.138 7 K HA 0.456 4.776 4.320 0.000 0.000 0.251 7 K C -0.199 176.409 176.600 0.014 0.000 1.015 7 K CA -0.509 55.784 56.287 0.010 0.000 0.917 7 K CB 0.730 33.232 32.500 0.002 0.000 1.021 7 K HN 0.359 nan 8.250 nan 0.000 0.485 8 I N 1.472 122.056 120.570 0.025 0.000 2.827 8 I HA 0.303 4.473 4.170 0.000 0.000 0.298 8 I C -0.732 175.415 176.117 0.051 0.000 1.235 8 I CA -0.698 60.624 61.300 0.038 0.000 1.021 8 I CB 2.100 40.133 38.000 0.054 0.000 1.259 8 I HN 0.566 nan 8.210 nan 0.000 0.427 9 K N 4.802 125.236 120.400 0.057 0.000 2.477 9 K HA 0.776 5.096 4.320 0.000 0.000 0.255 9 K C -1.684 175.017 176.600 0.169 0.000 0.952 9 K CA -0.875 55.472 56.287 0.101 0.000 0.826 9 K CB 3.074 35.570 32.500 -0.006 0.000 1.331 9 K HN 0.215 nan 8.250 nan 0.000 0.437 10 L N 1.872 123.288 121.223 0.321 0.000 2.376 10 L HA 0.348 4.688 4.340 0.000 0.000 0.275 10 L C -0.444 176.781 176.870 0.591 0.000 0.987 10 L CA -0.892 54.188 54.840 0.400 0.000 0.828 10 L CB 1.746 44.064 42.059 0.431 0.000 1.249 10 L HN 0.446 nan 8.230 nan 0.000 0.409 11 V N 0.042 120.236 119.914 0.466 0.000 2.686 11 V HA 0.604 4.724 4.120 0.000 0.000 0.295 11 V C 0.505 176.757 176.094 0.264 0.000 1.057 11 V CA -0.404 62.177 62.300 0.468 0.000 1.012 11 V CB 1.417 33.409 31.823 0.282 0.000 1.006 11 V HN 0.745 nan 8.190 nan 0.000 0.477 12 S N 3.256 119.066 115.700 0.182 0.000 2.564 12 S HA 0.192 4.662 4.470 0.000 0.000 0.278 12 S C 1.461 175.935 174.600 -0.210 0.000 1.333 12 S CA 0.042 58.121 58.200 -0.202 0.000 1.048 12 S CB 1.360 64.494 63.200 -0.109 0.000 0.900 12 S HN 1.215 nan 8.310 nan 0.000 0.505 13 S N 3.073 118.550 115.700 -0.373 0.000 2.368 13 S HA -0.122 4.348 4.470 0.000 0.000 0.224 13 S C 1.920 176.430 174.600 -0.150 0.000 1.029 13 S CA 0.723 58.792 58.200 -0.220 0.000 0.988 13 S CB -0.598 62.458 63.200 -0.241 0.000 0.838 13 S HN 0.790 nan 8.310 nan 0.000 0.462 14 A N 1.367 124.084 122.820 -0.172 0.000 1.968 14 A HA 0.455 4.775 4.320 0.000 0.000 0.217 14 A C 1.909 179.451 177.584 -0.070 0.000 1.169 14 A CA 1.022 52.994 52.037 -0.109 0.000 0.638 14 A CB -1.267 17.666 19.000 -0.112 0.000 0.812 14 A HN 1.641 nan 8.150 nan 0.000 0.446 15 G N -1.646 107.121 108.800 -0.054 0.000 2.165 15 G HA2 -0.141 3.819 3.960 0.000 0.000 0.226 15 G HA3 -0.141 3.819 3.960 0.000 0.000 0.226 15 G C 0.273 175.171 174.900 -0.002 0.000 1.035 15 G CA 0.632 45.731 45.100 -0.001 0.000 0.744 15 G HN 0.886 nan 8.290 nan 0.000 0.501 16 T N -1.491 113.038 114.554 -0.043 0.000 2.910 16 T HA 0.615 4.965 4.350 0.000 0.000 0.279 16 T C 1.739 176.349 174.700 -0.150 0.000 0.989 16 T CA 0.808 62.870 62.100 -0.064 0.000 0.968 16 T CB 1.076 69.900 68.868 -0.073 0.000 1.135 16 T HN 0.910 nan 8.240 nan 0.000 0.562 17 G N 0.133 108.827 108.800 -0.177 0.000 2.848 17 G HA2 0.006 3.966 3.960 0.000 0.000 0.208 17 G HA3 0.006 3.966 3.960 0.000 0.000 0.208 17 G C 0.647 175.129 174.900 -0.697 0.000 1.152 17 G CA 0.097 45.019 45.100 -0.296 0.000 0.789 17 G HN 0.791 nan 8.290 nan 0.000 0.531 18 H N -0.046 118.637 119.070 -0.645 0.000 2.929 18 H HA 0.257 4.813 4.556 0.000 0.000 0.317 18 H C -0.960 173.699 175.328 -1.115 0.000 1.031 18 H CA 0.411 56.048 56.048 -0.685 0.000 1.466 18 H CB 0.183 29.741 29.762 -0.340 0.000 1.482 18 H HN 0.008 nan 8.280 nan 0.000 0.561 19 F N 3.905 123.609 119.950 -0.409 0.000 2.565 19 F HA 0.197 4.724 4.527 0.000 0.000 0.313 19 F C -0.801 174.705 175.800 -0.489 0.000 1.091 19 F CA -0.921 56.971 58.000 -0.180 0.000 0.915 19 F CB 0.870 39.829 39.000 -0.068 0.000 1.208 19 F HN 0.383 nan 8.300 nan 0.000 0.453 20 Y N 1.417 121.772 120.300 0.092 0.000 2.535 20 Y HA 0.342 4.892 4.550 -0.000 0.000 0.349 20 Y C 0.400 176.336 175.900 0.059 0.000 0.992 20 Y CA -0.385 57.729 58.100 0.024 0.000 1.248 20 Y CB 0.609 39.053 38.460 -0.026 0.000 1.124 20 Y HN 0.461 nan 8.280 nan 0.000 0.520 21 T N 2.544 117.142 114.554 0.073 0.000 2.806 21 T HA 0.498 4.848 4.350 0.000 0.000 0.290 21 T C 0.129 174.880 174.700 0.084 0.000 0.966 21 T CA -0.410 61.734 62.100 0.074 0.000 1.060 21 T CB 1.360 70.245 68.868 0.028 0.000 0.927 21 T HN 0.639 nan 8.240 nan 0.000 0.485 22 T N 1.090 115.690 114.554 0.077 0.000 2.693 22 T HA 0.676 5.026 4.350 0.000 0.000 0.304 22 T C -0.797 173.931 174.700 0.048 0.000 1.471 22 T CA -0.444 61.696 62.100 0.066 0.000 0.993 22 T CB 1.392 70.309 68.868 0.082 0.000 1.554 22 T HN 0.804 nan 8.240 nan 0.000 0.496 23 T N -0.240 114.337 114.554 0.037 0.000 2.883 23 T HA 0.851 5.201 4.350 0.000 0.000 0.284 23 T C -1.046 173.672 174.700 0.029 0.000 1.041 23 T CA -0.705 61.412 62.100 0.029 0.000 1.007 23 T CB 1.830 70.710 68.868 0.021 0.000 1.220 23 T HN 0.827 nan 8.240 nan 0.000 0.552 24 K N 0.780 121.194 120.400 0.023 0.000 2.669 24 K HA 0.120 4.440 4.320 0.000 0.000 0.274 24 K C -1.646 174.964 176.600 0.017 0.000 1.057 24 K CA -0.625 55.674 56.287 0.021 0.000 1.001 24 K CB 1.174 33.689 32.500 0.025 0.000 1.384 24 K HN 0.771 nan 8.250 nan 0.000 0.418 25 N N 3.146 121.854 118.700 0.014 0.000 2.479 25 N HA 0.038 4.778 4.740 0.000 0.000 0.257 25 N C 0.056 175.573 175.510 0.011 0.000 1.232 25 N CA 0.347 53.404 53.050 0.011 0.000 0.920 25 N CB 1.273 39.765 38.487 0.009 0.000 1.105 25 N HN 0.634 nan 8.380 nan 0.000 0.444 26 K N 2.973 123.379 120.400 0.009 0.000 2.399 26 K HA 0.170 4.490 4.320 0.000 0.000 0.196 26 K C 1.180 177.784 176.600 0.007 0.000 1.103 26 K CA 0.278 56.570 56.287 0.009 0.000 0.986 26 K CB 0.380 32.884 32.500 0.008 0.000 0.952 26 K HN 0.543 nan 8.250 nan 0.000 0.541 27 R N 0.222 120.726 120.500 0.006 0.000 2.173 27 R HA -0.007 4.333 4.340 0.000 0.000 0.208 27 R C 2.261 178.564 176.300 0.006 0.000 1.035 27 R CA 1.453 57.556 56.100 0.005 0.000 1.004 27 R CB -0.218 30.084 30.300 0.005 0.000 0.917 27 R HN 0.221 nan 8.270 nan 0.000 0.462 28 T N -0.144 114.414 114.554 0.006 0.000 2.668 28 T HA -0.069 4.281 4.350 0.000 0.000 0.262 28 T C 0.857 175.562 174.700 0.008 0.000 1.045 28 T CA 0.784 62.888 62.100 0.007 0.000 1.152 28 T CB 0.041 68.913 68.868 0.007 0.000 0.864 28 T HN 0.018 nan 8.240 nan 0.000 0.419 29 K N 2.203 122.608 120.400 0.009 0.000 2.575 29 K HA 0.332 4.652 4.320 0.000 0.000 0.236 29 K C -2.380 174.227 176.600 0.011 0.000 0.976 29 K CA -2.055 54.239 56.287 0.010 0.000 0.985 29 K CB 2.444 34.951 32.500 0.012 0.000 1.198 29 K HN 0.141 nan 8.250 nan 0.000 0.464 30 P HA -0.121 nan 4.420 nan 0.000 0.230 30 P C -0.322 176.986 177.300 0.013 0.000 1.158 30 P CA 0.690 63.797 63.100 0.011 0.000 0.769 30 P CB 0.346 32.051 31.700 0.008 0.000 0.807 31 E N 1.366 121.574 120.200 0.014 0.000 2.398 31 E HA 0.076 4.426 4.350 0.000 0.000 0.263 31 E C 0.690 177.303 176.600 0.021 0.000 1.046 31 E CA 0.088 56.498 56.400 0.016 0.000 0.908 31 E CB 0.641 30.350 29.700 0.015 0.000 0.963 31 E HN 0.218 nan 8.360 nan 0.000 0.431 32 K N 1.215 121.628 120.400 0.023 0.000 2.138 32 K HA 0.438 4.758 4.320 0.000 0.000 0.251 32 K C 0.009 176.630 176.600 0.034 0.000 1.015 32 K CA -0.775 55.530 56.287 0.031 0.000 0.917 32 K CB 0.689 33.207 32.500 0.030 0.000 1.021 32 K HN 0.246 nan 8.250 nan 0.000 0.485 33 L N 0.817 122.067 121.223 0.046 0.000 2.505 33 L HA 0.251 4.591 4.340 0.000 0.000 0.259 33 L C -1.659 175.249 176.870 0.063 0.000 0.952 33 L CA -0.392 54.476 54.840 0.047 0.000 0.840 33 L CB 2.188 44.273 42.059 0.044 0.000 1.358 33 L HN 0.624 nan 8.230 nan 0.000 0.409 34 E N 4.534 124.767 120.200 0.055 0.000 2.182 34 E HA 0.693 5.043 4.350 0.000 0.000 0.258 34 E C -2.072 174.564 176.600 0.062 0.000 0.879 34 E CA -0.096 56.343 56.400 0.064 0.000 0.754 34 E CB 0.823 30.550 29.700 0.046 0.000 1.162 34 E HN 0.645 nan 8.360 nan 0.000 0.419 35 L N 3.296 124.569 121.223 0.084 0.000 2.350 35 L HA 0.600 4.940 4.340 0.000 0.000 0.260 35 L C -0.734 176.197 176.870 0.102 0.000 1.015 35 L CA -1.436 53.437 54.840 0.055 0.000 0.821 35 L CB 2.196 44.254 42.059 -0.002 0.000 1.370 35 L HN 0.456 nan 8.230 nan 0.000 0.416 36 K N 1.302 121.754 120.400 0.087 0.000 2.274 36 K HA 0.697 5.017 4.320 0.000 0.000 0.262 36 K C -1.303 175.382 176.600 0.141 0.000 0.961 36 K CA -0.725 55.653 56.287 0.151 0.000 0.833 36 K CB 1.776 34.363 32.500 0.145 0.000 1.102 36 K HN 0.165 nan 8.250 nan 0.000 0.436 37 K N 3.017 123.512 120.400 0.159 0.000 2.527 37 K HA 0.287 4.607 4.320 0.000 0.000 0.260 37 K C -1.302 175.270 176.600 -0.046 0.000 0.937 37 K CA -0.829 55.432 56.287 -0.043 0.000 0.826 37 K CB 1.356 33.471 32.500 -0.641 0.000 1.359 37 K HN 0.642 nan 8.250 nan 0.000 0.434 38 F N 2.374 121.935 119.950 -0.648 0.000 2.590 38 F HA -0.050 4.477 4.527 -0.000 0.000 0.389 38 F C 0.537 176.207 175.800 -0.216 0.000 1.049 38 F CA 0.113 57.739 58.000 -0.623 0.000 1.199 38 F CB 0.270 38.930 39.000 -0.567 0.000 1.058 38 F HN 0.380 nan 8.300 nan 0.000 0.556 39 D N 8.722 128.904 120.400 -0.362 0.000 2.313 39 D HA 0.271 4.911 4.640 0.000 0.000 0.239 39 D C -1.856 173.994 176.300 -0.749 0.000 1.142 39 D CA -2.366 51.417 54.000 -0.361 0.000 0.847 39 D CB 1.385 42.123 40.800 -0.105 0.000 1.082 39 D HN 0.239 nan 8.370 nan 0.000 0.480 40 P HA -0.067 nan 4.420 nan 0.000 0.237 40 P C 1.036 178.157 177.300 -0.298 0.000 1.178 40 P CA 0.222 63.047 63.100 -0.458 0.000 0.766 40 P CB 0.521 32.201 31.700 -0.033 0.000 0.876 41 V N 0.325 120.082 119.914 -0.261 0.000 2.599 41 V HA -0.085 4.035 4.120 0.000 0.000 0.245 41 V C 2.567 178.558 176.094 -0.172 0.000 1.046 41 V CA 1.648 63.852 62.300 -0.159 0.000 1.065 41 V CB -0.386 31.368 31.823 -0.116 0.000 0.703 41 V HN 0.050 nan 8.190 nan 0.000 0.464 42 V N -2.477 117.295 119.914 -0.237 0.000 3.590 42 V HA 0.306 4.426 4.120 0.000 0.000 0.265 42 V C 1.142 177.089 176.094 -0.246 0.000 1.239 42 V CA 0.291 62.472 62.300 -0.198 0.000 1.117 42 V CB -0.509 31.216 31.823 -0.163 0.000 0.818 42 V HN 0.606 nan 8.190 nan 0.000 0.451 43 R N -0.560 119.655 120.500 -0.475 0.000 3.654 43 R HA -0.163 4.177 4.340 0.000 0.000 0.302 43 R C 0.061 176.114 176.300 -0.412 0.000 1.166 43 R CA 1.085 56.849 56.100 -0.560 0.000 0.810 43 R CB -1.926 28.309 30.300 -0.109 0.000 1.323 43 R HN 0.679 nan 8.270 nan 0.000 0.478 44 Q N -0.032 119.439 119.800 -0.549 0.000 2.416 44 Q HA 0.338 4.678 4.340 0.000 0.000 0.281 44 Q C -1.321 174.637 176.000 -0.071 0.000 1.067 44 Q CA -0.931 54.833 55.803 -0.065 0.000 0.809 44 Q CB 1.140 29.862 28.738 -0.027 0.000 1.418 44 Q HN 0.260 nan 8.270 nan 0.000 0.411 45 H N 0.236 119.441 119.070 0.225 0.000 2.929 45 H HA 0.478 5.034 4.556 -0.000 0.000 0.317 45 H C -0.312 175.080 175.328 0.105 0.000 1.031 45 H CA 0.558 56.721 56.048 0.191 0.000 1.466 45 H CB 0.613 30.470 29.762 0.158 0.000 1.482 45 H HN 0.324 nan 8.280 nan 0.000 0.561 46 V N 3.959 123.959 119.914 0.143 0.000 3.112 46 V HA 0.399 4.519 4.120 0.000 0.000 0.310 46 V C -0.843 175.322 176.094 0.119 0.000 1.364 46 V CA -1.115 61.232 62.300 0.077 0.000 1.058 46 V CB 2.124 33.932 31.823 -0.025 0.000 1.079 46 V HN 0.719 nan 8.190 nan 0.000 0.463 47 I N 0.421 120.995 120.570 0.007 0.000 2.440 47 I HA 0.598 4.768 4.170 0.000 0.000 0.294 47 I C -1.524 174.511 176.117 -0.136 0.000 0.995 47 I CA -0.154 61.156 61.300 0.017 0.000 1.306 47 I CB 1.039 39.036 38.000 -0.004 0.000 1.407 47 I HN 0.489 nan 8.210 nan 0.000 0.501 48 Y N 5.065 125.394 120.300 0.048 0.000 2.346 48 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 48 Y C -0.043 175.901 175.900 0.073 0.000 0.985 48 Y CA -0.773 57.376 58.100 0.082 0.000 1.112 48 Y CB 1.801 40.329 38.460 0.114 0.000 1.170 48 Y HN 0.605 nan 8.280 nan 0.000 0.447 49 K N 2.059 122.564 120.400 0.175 0.000 2.416 49 K HA 0.579 4.899 4.320 0.000 0.000 0.244 49 K C -0.189 176.496 176.600 0.143 0.000 1.044 49 K CA -0.470 55.889 56.287 0.121 0.000 0.972 49 K CB 1.446 33.982 32.500 0.060 0.000 1.286 49 K HN 0.828 nan 8.250 nan 0.000 0.500 50 E N -0.985 119.271 120.200 0.094 0.000 4.479 50 E HA -0.307 4.043 4.350 0.000 0.000 0.204 50 E C -1.163 175.486 176.600 0.082 0.000 1.503 50 E CA 0.601 57.047 56.400 0.077 0.000 2.489 50 E CB -1.238 28.500 29.700 0.063 0.000 2.112 50 E HN 0.918 nan 8.360 nan 0.000 0.447 51 A N 0.511 123.368 122.820 0.062 0.000 2.566 51 A HA 0.791 5.111 4.320 0.000 0.000 0.292 51 A C -0.874 176.731 177.584 0.036 0.000 1.112 51 A CA 0.048 52.119 52.037 0.057 0.000 0.707 51 A CB 2.104 21.130 19.000 0.043 0.000 1.302 51 A HN 0.737 nan 8.150 nan 0.000 0.409 52 K N 0.000 120.414 120.400 0.023 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.282 56.287 -0.009 0.000 0.000 52 K CB 0.000 32.472 32.500 -0.047 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000