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 3fif_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSDYVXATKD GRXILTDGKP EIDDDTGLVS YHDQQGNAXQ INRDDVSQII DATA SEQUENCE ERLEHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 S N 2.325 117.994 115.700 -0.051 0.000 2.617 3 S HA 0.334 4.802 4.470 -0.005 0.000 0.255 3 S C -0.309 174.194 174.600 -0.162 0.000 1.318 3 S CA -0.447 57.638 58.200 -0.192 0.000 0.978 3 S CB 0.266 63.227 63.200 -0.399 0.000 0.961 3 S HN 0.708 nan 8.310 nan 0.000 0.582 4 D N 0.365 120.598 120.400 -0.279 0.000 2.549 4 D HA 0.334 4.971 4.640 -0.005 0.000 0.251 4 D C -1.390 174.746 176.300 -0.272 0.000 1.153 4 D CA -0.145 53.767 54.000 -0.146 0.000 0.861 4 D CB 1.162 41.915 40.800 -0.079 0.000 1.207 4 D HN 0.360 nan 8.370 nan 0.000 0.543 5 Y N 0.654 120.943 120.300 -0.019 0.000 2.352 5 Y HA 0.479 5.026 4.550 -0.004 0.000 0.326 5 Y C 0.719 176.592 175.900 -0.044 0.000 1.166 5 Y CA -0.457 57.623 58.100 -0.032 0.000 1.182 5 Y CB 1.399 39.839 38.460 -0.034 0.000 1.216 5 Y HN 0.051 nan 8.280 nan 0.000 0.474 9 T N 0.029 114.566 114.554 -0.029 0.000 2.874 9 T HA 0.424 4.771 4.350 -0.005 0.000 0.281 9 T C 1.337 176.031 174.700 -0.010 0.000 0.994 9 T CA 0.026 62.114 62.100 -0.020 0.000 1.015 9 T CB 1.339 70.198 68.868 -0.015 0.000 1.028 9 T HN 0.872 nan 8.240 nan 0.000 0.523 10 K N 1.213 121.609 120.400 -0.006 0.000 2.063 10 K HA -0.201 4.117 4.320 -0.005 0.000 0.208 10 K C 1.231 177.830 176.600 -0.001 0.000 1.048 10 K CA 2.405 58.690 56.287 -0.002 0.000 0.928 10 K CB -0.987 31.514 32.500 0.000 0.000 0.713 10 K HN 0.834 nan 8.250 nan 0.000 0.442 11 D N -0.992 119.408 120.400 0.000 0.000 2.378 11 D HA 0.007 4.644 4.640 -0.005 0.000 0.227 11 D C 1.162 177.462 176.300 0.000 0.000 1.012 11 D CA 1.030 55.031 54.000 0.002 0.000 0.905 11 D CB -0.179 40.624 40.800 0.004 0.000 0.895 11 D HN 0.527 nan 8.370 nan 0.000 0.532 12 G N 0.069 108.868 108.800 -0.003 0.000 2.163 12 G HA2 -0.264 3.694 3.960 -0.005 0.000 0.213 12 G HA3 -0.264 3.694 3.960 -0.005 0.000 0.213 12 G C 0.380 175.277 174.900 -0.005 0.000 0.991 12 G CA -0.143 44.955 45.100 -0.004 0.000 0.653 12 G HN 0.430 nan 8.290 nan 0.000 0.518 16 L N 4.579 125.793 121.223 -0.016 0.000 2.307 16 L HA 0.717 5.054 4.340 -0.005 0.000 0.282 16 L C 0.564 177.462 176.870 0.047 0.000 1.051 16 L CA 0.011 54.859 54.840 0.013 0.000 0.804 16 L CB 1.654 43.733 42.059 0.033 0.000 1.197 16 L HN 0.741 nan 8.230 nan 0.000 0.431 17 T N -2.700 111.896 114.554 0.070 0.000 2.932 17 T HA 0.409 4.756 4.350 -0.005 0.000 0.289 17 T C -0.484 174.317 174.700 0.169 0.000 1.039 17 T CA -0.825 61.363 62.100 0.147 0.000 1.024 17 T CB 1.703 70.624 68.868 0.088 0.000 1.090 17 T HN 0.430 nan 8.240 nan 0.000 0.496 18 D N 0.718 121.242 120.400 0.207 0.000 2.564 18 D HA 0.504 5.141 4.640 -0.005 0.000 0.226 18 D C 0.615 177.019 176.300 0.173 0.000 1.149 18 D CA 0.797 54.908 54.000 0.185 0.000 0.994 18 D CB -0.593 40.323 40.800 0.193 0.000 1.029 18 D HN 1.215 nan 8.370 nan 0.000 0.517 19 G N 2.183 111.071 108.800 0.147 0.000 2.570 19 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.686 19 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.686 19 G C -0.539 174.265 174.900 -0.160 0.000 1.257 19 G CA -0.862 44.276 45.100 0.062 0.000 0.846 19 G HN 0.445 nan 8.290 nan 0.000 0.627 20 K N 1.203 121.261 120.400 -0.570 0.000 2.453 20 K HA 0.292 4.609 4.320 -0.005 0.000 0.280 20 K C -1.735 174.550 176.600 -0.525 0.000 1.045 20 K CA -0.549 55.011 56.287 -1.211 0.000 1.059 20 K CB 0.115 31.945 32.500 -1.117 0.000 0.901 20 K HN 0.250 nan 8.250 nan 0.000 0.475 21 P HA 0.005 nan 4.420 nan 0.000 0.270 21 P C -1.303 175.903 177.300 -0.158 0.000 1.223 21 P CA -0.108 62.895 63.100 -0.161 0.000 0.785 21 P CB 0.565 32.198 31.700 -0.111 0.000 0.923 22 E N 1.504 121.651 120.200 -0.089 0.000 2.141 22 E HA 0.322 4.670 4.350 -0.005 0.000 0.259 22 E C -0.847 175.730 176.600 -0.039 0.000 0.883 22 E CA -0.423 55.929 56.400 -0.079 0.000 0.744 22 E CB 0.144 29.794 29.700 -0.083 0.000 1.150 22 E HN 0.301 nan 8.360 nan 0.000 0.420 23 I N 3.729 124.278 120.570 -0.036 0.000 2.379 23 I HA 0.090 4.257 4.170 -0.005 0.000 0.290 23 I C 0.040 176.148 176.117 -0.015 0.000 1.063 23 I CA -0.142 61.147 61.300 -0.018 0.000 1.351 23 I CB 0.631 38.621 38.000 -0.016 0.000 1.410 23 I HN 0.453 nan 8.210 nan 0.000 0.505 24 D N 6.137 126.532 120.400 -0.009 0.000 2.428 24 D HA 0.105 4.742 4.640 -0.005 0.000 0.221 24 D C 0.530 176.827 176.300 -0.005 0.000 1.123 24 D CA -0.263 53.731 54.000 -0.008 0.000 0.869 24 D CB 0.827 41.622 40.800 -0.008 0.000 1.032 24 D HN 0.378 nan 8.370 nan 0.000 0.506 25 D N 2.026 122.423 120.400 -0.005 0.000 2.348 25 D HA -0.091 4.546 4.640 -0.005 0.000 0.216 25 D C 0.774 177.073 176.300 -0.003 0.000 0.970 25 D CA 0.537 54.535 54.000 -0.003 0.000 0.889 25 D CB 0.431 41.229 40.800 -0.004 0.000 0.912 25 D HN 0.455 nan 8.370 nan 0.000 0.524 26 D N -0.869 119.529 120.400 -0.003 0.000 2.249 26 D HA -0.042 4.595 4.640 -0.005 0.000 0.205 26 D C 2.053 178.352 176.300 -0.002 0.000 0.962 26 D CA 1.051 55.049 54.000 -0.003 0.000 0.860 26 D CB 0.240 41.037 40.800 -0.004 0.000 0.955 26 D HN 0.332 nan 8.370 nan 0.000 0.505 27 T N -4.274 110.279 114.554 -0.002 0.000 2.964 27 T HA 0.350 4.698 4.350 -0.005 0.000 0.249 27 T C 1.593 176.294 174.700 0.002 0.000 1.000 27 T CA 0.641 62.740 62.100 -0.000 0.000 0.992 27 T CB 0.995 69.862 68.868 -0.001 0.000 1.087 27 T HN 0.108 nan 8.240 nan 0.000 0.489 28 G N 1.466 110.268 108.800 0.002 0.000 2.142 28 G HA2 -0.123 3.835 3.960 -0.005 0.000 0.225 28 G HA3 -0.123 3.835 3.960 -0.005 0.000 0.225 28 G C -0.302 174.604 174.900 0.009 0.000 1.015 28 G CA 0.095 45.198 45.100 0.005 0.000 0.716 28 G HN 0.663 nan 8.290 nan 0.000 0.508 29 L N -0.381 120.848 121.223 0.010 0.000 2.370 29 L HA 0.738 5.076 4.340 -0.005 0.000 0.266 29 L C 0.102 176.986 176.870 0.024 0.000 1.002 29 L CA -1.475 53.376 54.840 0.018 0.000 0.818 29 L CB 2.448 44.514 42.059 0.012 0.000 1.325 29 L HN -0.088 nan 8.230 nan 0.000 0.418 30 V N 1.307 121.251 119.914 0.050 0.000 2.328 30 V HA 0.319 4.436 4.120 -0.005 0.000 0.278 30 V C 0.003 176.173 176.094 0.127 0.000 1.021 30 V CA -0.311 62.032 62.300 0.072 0.000 0.838 30 V CB 1.284 33.153 31.823 0.076 0.000 0.999 30 V HN 0.760 nan 8.190 nan 0.000 0.447 31 S N 5.173 120.911 115.700 0.063 0.000 2.480 31 S HA 0.799 5.266 4.470 -0.005 0.000 0.286 31 S C -0.728 173.899 174.600 0.046 0.000 1.180 31 S CA -0.438 57.770 58.200 0.015 0.000 1.075 31 S CB 0.805 63.976 63.200 -0.048 0.000 0.996 31 S HN 0.766 nan 8.310 nan 0.000 0.487 32 Y N -0.233 119.995 120.300 -0.119 0.000 2.744 32 Y HA 0.628 5.179 4.550 0.002 0.000 0.330 32 Y C -1.086 174.759 175.900 -0.092 0.000 1.263 32 Y CA -1.399 56.591 58.100 -0.184 0.000 1.065 32 Y CB 0.822 39.224 38.460 -0.096 0.000 1.306 32 Y HN 0.637 nan 8.280 nan 0.000 0.459 33 H N 0.770 119.910 119.070 0.116 0.000 2.524 33 H HA 0.373 4.925 4.556 -0.007 0.000 0.353 33 H C -0.995 174.462 175.328 0.214 0.000 1.136 33 H CA -0.970 55.097 56.048 0.031 0.000 1.193 33 H CB 1.734 31.514 29.762 0.031 0.000 1.558 33 H HN 0.784 nan 8.280 nan 0.000 0.515 34 D N 0.901 121.456 120.400 0.258 0.000 2.507 34 D HA -0.017 4.620 4.640 -0.005 0.000 0.280 34 D C 0.154 176.549 176.300 0.158 0.000 1.219 34 D CA -0.695 53.459 54.000 0.257 0.000 1.085 34 D CB 0.470 41.397 40.800 0.211 0.000 1.134 34 D HN 0.521 nan 8.370 nan 0.000 0.583 35 Q N -0.949 118.919 119.800 0.114 0.000 2.639 35 Q HA 0.153 4.490 4.340 -0.005 0.000 0.301 35 Q C -0.227 175.802 176.000 0.047 0.000 1.029 35 Q CA 0.245 56.093 55.803 0.076 0.000 0.936 35 Q CB 0.008 28.784 28.738 0.063 0.000 1.354 35 Q HN 0.371 nan 8.270 nan 0.000 0.417 36 Q N -1.716 118.105 119.800 0.036 0.000 1.932 36 Q HA 0.167 4.504 4.340 -0.005 0.000 0.191 36 Q C 0.770 176.753 176.000 -0.028 0.000 0.777 36 Q CA 0.202 56.009 55.803 0.006 0.000 0.953 36 Q CB 1.435 30.176 28.738 0.005 0.000 1.231 36 Q HN 0.526 nan 8.270 nan 0.000 0.418 37 G N 1.417 110.194 108.800 -0.039 0.000 2.245 37 G HA2 -0.338 3.620 3.960 -0.005 0.000 0.264 37 G HA3 -0.338 3.620 3.960 -0.005 0.000 0.264 37 G C -0.009 174.748 174.900 -0.239 0.000 0.985 37 G CA 0.393 45.404 45.100 -0.148 0.000 0.625 37 G HN 0.417 nan 8.290 nan 0.000 0.536 38 N N 1.466 120.096 118.700 -0.117 0.000 2.492 38 N HA 0.479 5.216 4.740 -0.005 0.000 0.262 38 N C 0.737 176.199 175.510 -0.080 0.000 1.202 38 N CA 0.126 53.114 53.050 -0.105 0.000 0.926 38 N CB 0.762 39.214 38.487 -0.059 0.000 1.078 38 N HN 0.627 nan 8.380 nan 0.000 0.454 42 I N 1.463 122.123 120.570 0.149 0.000 2.656 42 I HA 0.393 4.560 4.170 -0.005 0.000 0.292 42 I C -1.265 174.899 176.117 0.079 0.000 1.144 42 I CA -0.864 60.516 61.300 0.134 0.000 1.038 42 I CB 2.010 40.125 38.000 0.190 0.000 1.244 42 I HN 0.595 nan 8.210 nan 0.000 0.420 43 N N 6.094 124.824 118.700 0.050 0.000 2.411 43 N HA 0.040 4.777 4.740 -0.005 0.000 0.261 43 N C 0.876 176.402 175.510 0.027 0.000 1.248 43 N CA 0.192 53.261 53.050 0.032 0.000 0.885 43 N CB 0.612 39.112 38.487 0.023 0.000 1.062 43 N HN 0.545 nan 8.380 nan 0.000 0.471 44 R N 1.536 122.049 120.500 0.021 0.000 2.170 44 R HA -0.220 4.117 4.340 -0.005 0.000 0.242 44 R C 0.717 177.022 176.300 0.008 0.000 1.145 44 R CA 1.411 57.519 56.100 0.013 0.000 0.984 44 R CB 0.035 30.341 30.300 0.009 0.000 0.869 44 R HN 0.557 nan 8.270 nan 0.000 0.455 45 D N 0.477 120.883 120.400 0.010 0.000 2.178 45 D HA -0.155 4.482 4.640 -0.005 0.000 0.201 45 D C 0.806 177.110 176.300 0.007 0.000 0.980 45 D CA 1.226 55.230 54.000 0.007 0.000 0.842 45 D CB -0.104 40.701 40.800 0.008 0.000 0.948 45 D HN 0.250 nan 8.370 nan 0.000 0.472 46 D N -0.533 119.873 120.400 0.010 0.000 2.340 46 D HA 0.009 4.646 4.640 -0.005 0.000 0.220 46 D C -0.017 176.283 176.300 0.000 0.000 1.039 46 D CA 0.121 54.126 54.000 0.008 0.000 0.866 46 D CB 0.876 41.685 40.800 0.015 0.000 0.913 46 D HN 0.092 nan 8.370 nan 0.000 0.523 47 V N 1.145 121.057 119.914 -0.003 0.000 2.370 47 V HA 0.117 4.235 4.120 -0.005 0.000 0.279 47 V C 1.163 177.251 176.094 -0.010 0.000 1.029 47 V CA -0.221 62.071 62.300 -0.013 0.000 0.870 47 V CB 1.827 33.639 31.823 -0.019 0.000 0.984 47 V HN -0.068 nan 8.190 nan 0.000 0.451 48 S N 3.085 118.777 115.700 -0.013 0.000 2.371 48 S HA 0.122 4.589 4.470 -0.005 0.000 0.219 48 S C 0.460 175.055 174.600 -0.008 0.000 1.040 48 S CA 0.539 58.734 58.200 -0.009 0.000 0.958 48 S CB 0.124 63.319 63.200 -0.008 0.000 0.860 48 S HN 0.837 nan 8.310 nan 0.000 0.487 49 Q N 0.039 119.832 119.800 -0.012 0.000 2.389 49 Q HA 0.506 4.843 4.340 -0.005 0.000 0.277 49 Q C -1.616 174.380 176.000 -0.007 0.000 1.082 49 Q CA -0.576 55.223 55.803 -0.007 0.000 0.810 49 Q CB 2.074 30.809 28.738 -0.006 0.000 1.374 49 Q HN 0.145 nan 8.270 nan 0.000 0.422 50 I N 2.991 123.567 120.570 0.010 0.000 2.382 50 I HA 0.434 4.601 4.170 -0.005 0.000 0.286 50 I C -0.481 175.670 176.117 0.057 0.000 1.002 50 I CA -0.445 60.877 61.300 0.036 0.000 1.135 50 I CB 1.074 39.101 38.000 0.045 0.000 1.288 50 I HN 0.566 nan 8.210 nan 0.000 0.448 51 I N 5.312 125.914 120.570 0.052 0.000 2.354 51 I HA 0.324 4.492 4.170 -0.005 0.000 0.292 51 I C 0.325 176.414 176.117 -0.046 0.000 0.989 51 I CA -0.551 60.754 61.300 0.007 0.000 1.188 51 I CB 1.854 39.843 38.000 -0.019 0.000 1.342 51 I HN 0.541 nan 8.210 nan 0.000 0.457 52 E N 7.018 127.134 120.200 -0.139 0.000 2.113 52 E HA 0.276 4.623 4.350 -0.005 0.000 0.273 52 E C -0.669 175.749 176.600 -0.303 0.000 0.924 52 E CA -0.804 55.331 56.400 -0.440 0.000 0.764 52 E CB 1.190 30.663 29.700 -0.379 0.000 1.104 52 E HN 0.447 nan 8.360 nan 0.000 0.406 53 R N 6.164 126.469 120.500 -0.326 0.000 2.198 53 R HA 0.271 4.609 4.340 -0.005 0.000 0.339 53 R C -0.501 175.657 176.300 -0.237 0.000 1.020 53 R CA -0.501 55.478 56.100 -0.203 0.000 0.864 53 R CB 0.395 30.610 30.300 -0.142 0.000 1.105 53 R HN 0.562 nan 8.270 nan 0.000 0.463 54 L N 3.961 125.055 121.223 -0.214 0.000 2.426 54 L HA 0.174 4.511 4.340 -0.005 0.000 0.271 54 L C 0.417 177.022 176.870 -0.441 0.000 1.169 54 L CA -0.390 54.263 54.840 -0.312 0.000 0.836 54 L CB 0.731 42.614 42.059 -0.294 0.000 1.112 54 L HN 0.635 nan 8.230 nan 0.000 0.465 55 E N 0.809 120.740 120.200 -0.448 0.000 2.248 55 E HA 0.485 4.832 4.350 -0.005 0.000 0.272 55 E C -1.303 174.913 176.600 -0.641 0.000 1.008 55 E CA -0.557 55.610 56.400 -0.388 0.000 0.856 55 E CB 1.093 30.695 29.700 -0.164 0.000 1.120 55 E HN 0.476 nan 8.360 nan 0.000 0.397 56 H N 0.835 119.862 119.070 -0.073 0.000 2.840 56 H HA 0.320 4.874 4.556 -0.004 0.000 0.340 56 H C -0.505 174.817 175.328 -0.010 0.000 1.004 56 H CA -0.979 55.004 56.048 -0.109 0.000 1.288 56 H CB 0.778 30.503 29.762 -0.061 0.000 1.607 56 H HN 0.497 nan 8.280 nan 0.000 0.522 57 H N 0.000 119.127 119.070 0.095 0.000 0.000 57 H HA 0.000 4.553 4.556 -0.005 0.000 0.000 57 H CA 0.000 56.080 56.048 0.054 0.000 0.000 57 H CB 0.000 29.782 29.762 0.034 0.000 0.000 57 H HN 0.000 nan 8.280 nan 0.000 0.000