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 3fki_1_L DATA FIRST_RESID 24 DATA SEQUENCE TATLKYICAE CSSKLSLSRT DAVRCKDCGH RILLKARTKR LVQFEAR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.694 174.700 -0.010 0.000 1.109 24 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 24 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 25 A N 2.673 125.486 122.820 -0.012 0.000 2.901 25 A HA 0.845 5.163 4.320 -0.004 0.000 0.212 25 A C 0.724 178.295 177.584 -0.021 0.000 2.026 25 A CA 0.828 52.856 52.037 -0.015 0.000 0.806 25 A CB -0.699 18.293 19.000 -0.015 0.000 1.353 25 A HN 1.734 nan 8.150 nan 0.000 0.496 26 T N -0.488 114.050 114.554 -0.026 0.000 0.548 26 T HA 0.026 4.374 4.350 -0.004 0.000 0.773 26 T C -0.674 173.996 174.700 -0.050 0.000 0.992 26 T CA 0.900 62.977 62.100 -0.038 0.000 4.072 26 T CB -1.934 66.913 68.868 -0.034 0.000 2.300 26 T HN 1.706 nan 8.240 nan 0.000 0.397 27 L N -0.293 120.886 121.223 -0.073 0.000 2.469 27 L HA 0.918 5.256 4.340 -0.004 0.000 0.256 27 L C -0.161 176.603 176.870 -0.178 0.000 1.006 27 L CA -1.142 53.639 54.840 -0.097 0.000 0.832 27 L CB 1.917 43.934 42.059 -0.069 0.000 1.421 27 L HN 0.411 nan 8.230 nan 0.000 0.410 28 K N 0.402 120.641 120.400 -0.268 0.000 2.720 28 K HA 0.362 4.680 4.320 -0.004 0.000 0.231 28 K C -0.893 175.333 176.600 -0.624 0.000 1.638 28 K CA 0.307 56.228 56.287 -0.609 0.000 0.935 28 K CB 0.539 32.500 32.500 -0.898 0.000 1.982 28 K HN 0.668 nan 8.250 nan 0.000 0.400 29 Y N 0.859 121.163 120.300 0.007 0.000 2.425 29 Y HA 0.577 5.124 4.550 -0.004 0.000 0.344 29 Y C -0.173 175.731 175.900 0.007 0.000 0.969 29 Y CA -0.992 57.112 58.100 0.008 0.000 1.052 29 Y CB 1.682 40.148 38.460 0.009 0.000 1.215 29 Y HN -0.034 nan 8.280 nan 0.000 0.451 30 I N 3.296 123.955 120.570 0.149 0.000 2.478 30 I HA 0.383 4.551 4.170 -0.004 0.000 0.287 30 I C -0.166 175.994 176.117 0.071 0.000 1.042 30 I CA -0.887 60.462 61.300 0.083 0.000 1.067 30 I CB 1.322 39.349 38.000 0.044 0.000 1.233 30 I HN 0.797 nan 8.210 nan 0.000 0.431 31 C N 3.610 122.944 119.300 0.057 0.000 2.649 31 C HA 0.831 5.288 4.460 -0.004 0.000 0.377 31 C C 1.077 176.080 174.990 0.022 0.000 1.321 31 C CA -0.490 58.554 59.018 0.044 0.000 2.368 31 C CB 0.406 28.174 27.740 0.045 0.000 2.597 31 C HN 0.905 nan 8.230 nan 0.000 0.678 32 A N 0.918 123.748 122.820 0.017 0.000 2.249 32 A HA 0.556 4.874 4.320 -0.004 0.000 0.281 32 A C 0.852 178.411 177.584 -0.040 0.000 1.127 32 A CA 0.590 52.626 52.037 -0.003 0.000 0.833 32 A CB -0.134 18.871 19.000 0.007 0.000 1.140 32 A HN 1.150 nan 8.150 nan 0.000 0.502 33 E N -2.453 117.717 120.200 -0.051 0.000 3.966 33 E HA -0.337 4.010 4.350 -0.004 0.000 0.204 33 E C 0.812 177.365 176.600 -0.078 0.000 1.215 33 E CA 2.122 58.471 56.400 -0.086 0.000 2.203 33 E CB -1.824 27.772 29.700 -0.173 0.000 1.837 33 E HN 1.256 nan 8.360 nan 0.000 0.327 34 C N 2.787 122.028 119.300 -0.098 0.000 2.861 34 C HA 0.529 4.987 4.460 -0.004 0.000 0.542 34 C C 0.875 175.845 174.990 -0.033 0.000 1.074 34 C CA -0.419 58.560 59.018 -0.064 0.000 1.232 34 C CB -1.776 25.921 27.740 -0.072 0.000 1.433 34 C HN 0.392 nan 8.230 nan 0.000 0.606 35 S N 1.891 117.577 115.700 -0.023 0.000 2.589 35 S HA 0.387 4.855 4.470 -0.004 0.000 0.306 35 S C 0.180 174.779 174.600 -0.003 0.000 1.221 35 S CA 0.315 58.511 58.200 -0.008 0.000 1.159 35 S CB -0.409 62.786 63.200 -0.007 0.000 0.990 35 S HN 1.349 nan 8.310 nan 0.000 0.514 36 S N 2.230 117.934 115.700 0.006 0.000 2.572 36 S HA 0.491 4.959 4.470 -0.004 0.000 0.274 36 S C -1.017 173.593 174.600 0.018 0.000 1.150 36 S CA -1.315 56.890 58.200 0.008 0.000 0.944 36 S CB 0.866 64.070 63.200 0.007 0.000 1.071 36 S HN 0.690 nan 8.310 nan 0.000 0.479 37 K N 1.644 122.050 120.400 0.011 0.000 2.412 37 K HA 0.261 4.579 4.320 -0.004 0.000 0.281 37 K C 0.148 176.760 176.600 0.019 0.000 1.027 37 K CA -0.415 55.877 56.287 0.009 0.000 0.989 37 K CB 0.621 33.114 32.500 -0.011 0.000 0.935 37 K HN 0.524 nan 8.250 nan 0.000 0.475 38 L N 2.336 123.584 121.223 0.042 0.000 2.435 38 L HA 0.021 4.359 4.340 -0.004 0.000 0.195 38 L C -0.600 176.306 176.870 0.061 0.000 1.072 38 L CA 1.004 55.883 54.840 0.065 0.000 0.833 38 L CB 0.088 42.212 42.059 0.108 0.000 1.081 38 L HN 0.922 nan 8.230 nan 0.000 0.485 39 S N -0.400 115.333 115.700 0.055 0.000 3.232 39 S HA -0.153 4.315 4.470 -0.004 0.000 0.706 39 S C -0.716 173.956 174.600 0.121 0.000 0.765 39 S CA 0.646 58.849 58.200 0.006 0.000 1.402 39 S CB -2.269 60.903 63.200 -0.046 0.000 1.062 39 S HN 0.299 nan 8.310 nan 0.000 0.744 40 L N 2.604 123.992 121.223 0.275 0.000 2.322 40 L HA 0.894 5.231 4.340 -0.004 0.000 0.252 40 L C 0.704 177.724 176.870 0.250 0.000 1.055 40 L CA -0.454 54.530 54.840 0.240 0.000 0.849 40 L CB 2.321 44.499 42.059 0.198 0.000 1.446 40 L HN 0.991 nan 8.230 nan 0.000 0.416 41 S N -0.703 115.078 115.700 0.135 0.000 3.379 41 S HA 0.607 5.074 4.470 -0.004 0.000 0.273 41 S C -0.415 174.219 174.600 0.057 0.000 1.027 41 S CA -1.004 57.258 58.200 0.103 0.000 1.098 41 S CB 0.776 64.016 63.200 0.067 0.000 1.317 41 S HN 0.521 nan 8.310 nan 0.000 0.715 42 R N 1.243 121.765 120.500 0.037 0.000 2.490 42 R HA 0.514 4.852 4.340 -0.004 0.000 0.280 42 R C -0.300 176.007 176.300 0.011 0.000 1.077 42 R CA 0.376 56.486 56.100 0.017 0.000 1.065 42 R CB -0.260 30.049 30.300 0.015 0.000 1.003 42 R HN 0.762 nan 8.270 nan 0.000 0.470 43 T N 0.725 115.280 114.554 0.001 0.000 3.946 43 T HA -0.112 4.236 4.350 -0.004 0.000 0.356 43 T C -0.439 174.263 174.700 0.004 0.000 0.758 43 T CA 1.147 63.247 62.100 -0.000 0.000 1.911 43 T CB -1.219 67.650 68.868 0.001 0.000 1.835 43 T HN 0.749 nan 8.240 nan 0.000 0.807 44 D N 0.143 120.547 120.400 0.006 0.000 2.501 44 D HA 0.558 5.196 4.640 -0.004 0.000 0.226 44 D C 1.198 177.501 176.300 0.006 0.000 1.198 44 D CA 0.736 54.744 54.000 0.013 0.000 0.830 44 D CB 0.170 40.988 40.800 0.029 0.000 1.014 44 D HN 1.040 nan 8.370 nan 0.000 0.496 45 A N -0.697 122.120 122.820 -0.005 0.000 6.507 45 A HA -0.219 4.098 4.320 -0.004 0.000 0.242 45 A C 0.737 178.307 177.584 -0.024 0.000 2.201 45 A CA 0.609 52.639 52.037 -0.011 0.000 0.699 45 A CB -0.797 18.200 19.000 -0.004 0.000 0.971 45 A HN 0.261 nan 8.150 nan 0.000 0.369 46 V N -0.247 119.651 119.914 -0.026 0.000 3.398 46 V HA 0.180 4.297 4.120 -0.004 0.000 0.298 46 V C 1.121 177.204 176.094 -0.018 0.000 1.496 46 V CA 0.837 63.113 62.300 -0.041 0.000 1.044 46 V CB -0.126 31.665 31.823 -0.053 0.000 0.880 46 V HN 0.716 nan 8.190 nan 0.000 0.443 47 R N -0.186 120.312 120.500 -0.003 0.000 2.738 47 R HA 0.349 4.687 4.340 -0.004 0.000 0.268 47 R C 0.063 176.379 176.300 0.027 0.000 1.062 47 R CA 0.188 56.295 56.100 0.012 0.000 1.158 47 R CB 0.872 31.178 30.300 0.011 0.000 1.046 47 R HN 0.444 nan 8.270 nan 0.000 0.493 48 C N 1.086 120.411 119.300 0.042 0.000 2.380 48 C HA 0.330 4.788 4.460 -0.004 0.000 0.393 48 C C -0.245 174.772 174.990 0.045 0.000 1.284 48 C CA -0.843 58.205 59.018 0.050 0.000 2.033 48 C CB 0.800 28.578 27.740 0.063 0.000 2.165 48 C HN 0.573 nan 8.230 nan 0.000 0.540 49 K N 2.209 122.633 120.400 0.041 0.000 2.436 49 K HA 0.076 4.394 4.320 -0.004 0.000 0.282 49 K C 0.603 177.224 176.600 0.036 0.000 1.044 49 K CA 1.337 57.644 56.287 0.033 0.000 1.028 49 K CB 0.368 32.883 32.500 0.025 0.000 0.919 49 K HN 0.908 nan 8.250 nan 0.000 0.474 50 D N 0.404 120.823 120.400 0.032 0.000 4.356 50 D HA -0.274 4.364 4.640 -0.004 0.000 0.223 50 D C 0.136 176.465 176.300 0.047 0.000 1.133 50 D CA 2.399 56.419 54.000 0.033 0.000 2.270 50 D CB -0.977 39.840 40.800 0.028 0.000 1.185 50 D HN 0.763 nan 8.370 nan 0.000 0.408 51 C N 0.116 119.460 119.300 0.072 0.000 2.443 51 C HA 0.860 5.318 4.460 -0.004 0.000 0.369 51 C C 2.111 177.185 174.990 0.140 0.000 1.241 51 C CA 0.020 59.115 59.018 0.127 0.000 2.413 51 C CB 0.546 28.410 27.740 0.207 0.000 2.451 51 C HN 0.558 nan 8.230 nan 0.000 0.595 52 G N -0.153 108.708 108.800 0.102 0.000 2.752 52 G HA2 0.087 4.045 3.960 -0.004 0.000 0.209 52 G HA3 0.087 4.045 3.960 -0.004 0.000 0.209 52 G C 0.227 175.187 174.900 0.101 0.000 1.392 52 G CA 0.736 45.853 45.100 0.028 0.000 0.873 52 G HN 1.107 nan 8.290 nan 0.000 0.586 53 H N -0.216 118.854 119.070 0.000 0.000 2.506 53 H HA -0.121 4.433 4.556 -0.004 0.000 0.323 53 H C 0.121 175.449 175.328 -0.000 0.000 1.076 53 H CA 0.578 56.627 56.048 0.001 0.000 1.108 53 H CB -1.216 28.547 29.762 0.003 0.000 1.569 53 H HN 0.335 nan 8.280 nan 0.000 0.399 54 R N 1.927 122.454 120.500 0.045 0.000 2.609 54 R HA 0.185 4.523 4.340 -0.004 0.000 0.271 54 R C 1.335 177.647 176.300 0.019 0.000 1.403 54 R CA 0.366 56.481 56.100 0.024 0.000 1.138 54 R CB 0.001 30.298 30.300 -0.006 0.000 1.142 54 R HN 0.657 nan 8.270 nan 0.000 0.559 55 I N -1.729 118.861 120.570 0.034 0.000 3.650 55 I HA 0.240 4.408 4.170 -0.004 0.000 0.261 55 I C -0.140 175.985 176.117 0.014 0.000 1.154 55 I CA -0.520 60.795 61.300 0.024 0.000 1.418 55 I CB 0.016 38.041 38.000 0.041 0.000 1.539 55 I HN 0.219 nan 8.210 nan 0.000 0.449 56 L N 2.449 123.692 121.223 0.033 0.000 0.809 56 L HA -0.157 4.181 4.340 -0.004 0.000 0.364 56 L C -1.179 175.730 176.870 0.064 0.000 1.004 56 L CA 0.265 55.135 54.840 0.051 0.000 1.222 56 L CB -0.656 41.409 42.059 0.011 0.000 0.271 56 L HN 0.334 nan 8.230 nan 0.000 0.176 57 L N 3.432 124.717 121.223 0.103 0.000 2.410 57 L HA 0.407 4.744 4.340 -0.004 0.000 0.270 57 L C 0.853 177.810 176.870 0.145 0.000 0.983 57 L CA -0.712 54.187 54.840 0.099 0.000 0.822 57 L CB 1.876 43.971 42.059 0.061 0.000 1.285 57 L HN 0.581 nan 8.230 nan 0.000 0.409 58 K N 2.536 123.030 120.400 0.155 0.000 2.217 58 K HA 0.147 4.465 4.320 -0.004 0.000 0.202 58 K C 0.711 177.342 176.600 0.053 0.000 1.051 58 K CA 0.923 57.309 56.287 0.164 0.000 0.952 58 K CB 0.179 32.783 32.500 0.172 0.000 0.736 58 K HN 0.809 nan 8.250 nan 0.000 0.453 59 A N 0.781 123.628 122.820 0.045 0.000 5.100 59 A HA -0.256 4.061 4.320 -0.004 0.000 0.533 59 A C -0.238 177.354 177.584 0.013 0.000 1.142 59 A CA 0.594 52.644 52.037 0.021 0.000 0.463 59 A CB -0.828 18.175 19.000 0.006 0.000 3.021 59 A HN 0.567 nan 8.150 nan 0.000 0.487 60 R N 0.031 120.537 120.500 0.011 0.000 2.756 60 R HA 0.369 4.707 4.340 -0.004 0.000 0.264 60 R C 0.702 177.006 176.300 0.007 0.000 1.026 60 R CA 0.901 57.010 56.100 0.016 0.000 1.121 60 R CB 0.171 30.482 30.300 0.017 0.000 0.999 60 R HN 0.903 nan 8.270 nan 0.000 0.449 61 T N 2.657 117.220 114.554 0.015 0.000 2.828 61 T HA 0.103 4.451 4.350 -0.004 0.000 0.290 61 T C 1.006 175.710 174.700 0.006 0.000 1.019 61 T CA -0.668 61.437 62.100 0.007 0.000 1.031 61 T CB 1.004 69.880 68.868 0.013 0.000 1.001 61 T HN 0.522 nan 8.240 nan 0.000 0.531 62 K N 0.241 120.641 120.400 -0.001 0.000 2.155 62 K HA -0.033 4.284 4.320 -0.004 0.000 0.203 62 K C 1.018 177.622 176.600 0.006 0.000 1.052 62 K CA 0.743 57.029 56.287 -0.001 0.000 0.948 62 K CB 0.020 32.516 32.500 -0.007 0.000 0.728 62 K HN 0.553 nan 8.250 nan 0.000 0.448 63 R N 1.609 122.114 120.500 0.008 0.000 2.543 63 R HA 0.199 4.536 4.340 -0.004 0.000 0.277 63 R C -0.293 176.021 176.300 0.022 0.000 1.074 63 R CA -0.392 55.714 56.100 0.011 0.000 1.076 63 R CB 0.272 30.576 30.300 0.006 0.000 0.993 63 R HN -0.087 nan 8.270 nan 0.000 0.459 64 L N 2.086 123.323 121.223 0.024 0.000 2.452 64 L HA 0.248 4.586 4.340 -0.004 0.000 0.267 64 L C 0.061 176.958 176.870 0.044 0.000 1.188 64 L CA -0.672 54.192 54.840 0.041 0.000 0.821 64 L CB 1.220 43.300 42.059 0.035 0.000 1.102 64 L HN 0.535 nan 8.230 nan 0.000 0.470 65 V N 0.099 120.066 119.914 0.089 0.000 2.525 65 V HA 0.452 4.570 4.120 -0.004 0.000 0.299 65 V C -0.545 175.614 176.094 0.110 0.000 1.034 65 V CA -0.861 61.477 62.300 0.065 0.000 0.863 65 V CB 1.256 33.144 31.823 0.108 0.000 0.999 65 V HN 0.776 nan 8.190 nan 0.000 0.423 66 Q N 2.583 122.361 119.800 -0.038 0.000 2.259 66 Q HA 0.695 5.033 4.340 -0.004 0.000 0.249 66 Q C -1.702 174.207 176.000 -0.152 0.000 0.914 66 Q CA -0.302 55.503 55.803 0.003 0.000 0.904 66 Q CB 1.483 30.207 28.738 -0.023 0.000 1.213 66 Q HN 0.771 nan 8.270 nan 0.000 0.428 67 F N 0.746 120.696 119.950 0.000 0.000 2.588 67 F HA 0.225 4.752 4.527 0.000 0.000 0.314 67 F C -0.519 175.281 175.800 0.000 0.000 1.069 67 F CA -0.935 57.066 58.000 0.000 0.000 0.931 67 F CB 1.800 40.800 39.000 0.000 0.000 1.260 67 F HN 0.493 nan 8.300 nan 0.000 0.465 68 E N 1.149 121.466 120.200 0.194 0.000 2.217 68 E HA 0.470 4.818 4.350 -0.004 0.000 0.279 68 E C -0.079 176.597 176.600 0.128 0.000 1.068 68 E CA -0.246 56.226 56.400 0.119 0.000 0.882 68 E CB 1.444 31.190 29.700 0.076 0.000 1.039 68 E HN 0.677 nan 8.360 nan 0.000 0.418 69 A N 4.598 127.469 122.820 0.084 0.000 2.195 69 A HA 0.039 4.356 4.320 -0.004 0.000 0.210 69 A C 0.988 178.596 177.584 0.039 0.000 1.165 69 A CA -0.015 52.056 52.037 0.057 0.000 0.806 69 A CB 0.006 19.032 19.000 0.043 0.000 0.847 69 A HN 0.550 nan 8.150 nan 0.000 0.482 70 R N 0.000 120.523 120.500 0.039 0.000 0.000 70 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 70 R CA 0.000 56.117 56.100 0.028 0.000 0.000 70 R CB 0.000 30.314 30.300 0.024 0.000 0.000 70 R HN 0.000 nan 8.270 nan 0.000 0.000