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_A DATA FIRST_RESID 3 DATA SEQUENCE SDYVXATKDG RXILTDGKPE IDDDTGLVSY HDQQGNAXQI NRDDVSQIIE DATA SEQUENCE RLEHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.549 174.600 -0.085 0.000 1.055 3 S CA 0.000 58.140 58.200 -0.101 0.000 1.107 3 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 4 D N 1.669 121.909 120.400 -0.266 0.000 2.402 4 D HA 0.463 4.753 4.640 -0.584 0.000 0.252 4 D C -1.413 174.741 176.300 -0.243 0.000 1.294 4 D CA -0.071 53.854 54.000 -0.125 0.000 0.948 4 D CB 0.888 41.633 40.800 -0.091 0.000 1.202 4 D HN 0.285 nan 8.370 nan 0.000 0.561 5 Y N 0.487 120.774 120.300 -0.020 0.000 2.320 5 Y HA 0.552 4.752 4.550 -0.584 0.000 0.324 5 Y C 0.848 176.728 175.900 -0.033 0.000 1.190 5 Y CA -0.527 57.555 58.100 -0.029 0.000 1.215 5 Y CB 1.100 39.539 38.460 -0.034 0.000 1.221 5 Y HN 0.029 nan 8.280 nan 0.000 0.486 9 T N -0.582 113.951 114.554 -0.035 0.000 2.895 9 T HA 0.514 4.513 4.350 -0.584 0.000 0.283 9 T C 0.899 175.589 174.700 -0.016 0.000 1.014 9 T CA -0.369 61.714 62.100 -0.028 0.000 1.037 9 T CB 1.783 70.635 68.868 -0.025 0.000 1.006 9 T HN 0.733 nan 8.240 nan 0.000 0.468 10 K N 0.567 120.960 120.400 -0.012 0.000 2.218 10 K HA -0.167 3.803 4.320 -0.584 0.000 0.205 10 K C 1.050 177.647 176.600 -0.004 0.000 1.046 10 K CA 1.803 58.086 56.287 -0.007 0.000 0.933 10 K CB -0.141 32.356 32.500 -0.004 0.000 0.728 10 K HN 0.811 nan 8.250 nan 0.000 0.454 11 D N -1.664 118.734 120.400 -0.004 0.000 2.370 11 D HA 0.082 4.371 4.640 -0.584 0.000 0.230 11 D C 0.977 177.276 176.300 -0.002 0.000 1.143 11 D CA 0.596 54.596 54.000 -0.001 0.000 0.834 11 D CB 0.278 41.079 40.800 0.002 0.000 0.944 11 D HN 0.338 nan 8.370 nan 0.000 0.504 12 G N 0.458 109.255 108.800 -0.005 0.000 2.336 12 G HA2 -0.354 3.255 3.960 -0.584 0.000 0.233 12 G HA3 -0.354 3.255 3.960 -0.584 0.000 0.233 12 G C 0.733 175.629 174.900 -0.007 0.000 1.053 12 G CA 0.033 45.130 45.100 -0.005 0.000 0.625 12 G HN 0.491 nan 8.290 nan 0.000 0.511 16 L N 4.294 125.519 121.223 0.003 0.000 2.453 16 L HA 0.665 4.655 4.340 -0.584 0.000 0.261 16 L C 0.476 177.383 176.870 0.061 0.000 1.179 16 L CA 0.094 54.950 54.840 0.028 0.000 0.813 16 L CB 1.350 43.434 42.059 0.040 0.000 1.110 16 L HN 0.635 nan 8.230 nan 0.000 0.466 17 T N -0.827 113.779 114.554 0.088 0.000 2.787 17 T HA 0.237 4.237 4.350 -0.584 0.000 0.297 17 T C -1.880 172.909 174.700 0.148 0.000 1.221 17 T CA -0.622 61.567 62.100 0.149 0.000 1.006 17 T CB 1.824 70.768 68.868 0.127 0.000 1.328 17 T HN 0.678 nan 8.240 nan 0.000 0.509 18 D N 0.425 120.926 120.400 0.168 0.000 2.454 18 D HA 0.540 4.830 4.640 -0.584 0.000 0.247 18 D C 0.225 176.591 176.300 0.110 0.000 1.129 18 D CA 0.782 54.870 54.000 0.147 0.000 0.877 18 D CB 0.649 41.544 40.800 0.159 0.000 1.082 18 D HN 1.169 nan 8.370 nan 0.000 0.537 19 G N 3.150 112.008 108.800 0.096 0.000 2.661 19 G HA2 -0.159 3.451 3.960 -0.584 0.000 0.685 19 G HA3 -0.159 3.451 3.960 -0.584 0.000 0.685 19 G C -0.651 174.138 174.900 -0.185 0.000 1.298 19 G CA -0.659 44.438 45.100 -0.005 0.000 0.855 19 G HN 0.591 nan 8.290 nan 0.000 0.560 20 K N 1.025 121.142 120.400 -0.471 0.000 2.312 20 K HA 0.515 4.485 4.320 -0.584 0.000 0.287 20 K C -1.731 174.565 176.600 -0.508 0.000 1.062 20 K CA -1.139 54.544 56.287 -1.007 0.000 0.934 20 K CB 0.453 32.338 32.500 -1.025 0.000 1.027 20 K HN 0.301 nan 8.250 nan 0.000 0.478 21 P HA -0.032 nan 4.420 nan 0.000 0.272 21 P C -1.304 175.899 177.300 -0.163 0.000 1.248 21 P CA -0.152 62.841 63.100 -0.179 0.000 0.799 21 P CB 0.460 32.086 31.700 -0.124 0.000 0.997 22 E N 0.838 120.988 120.200 -0.083 0.000 2.244 22 E HA 0.321 4.321 4.350 -0.584 0.000 0.260 22 E C -1.032 175.549 176.600 -0.032 0.000 0.884 22 E CA -0.434 55.925 56.400 -0.067 0.000 0.777 22 E CB 0.576 30.238 29.700 -0.062 0.000 1.197 22 E HN 0.287 nan 8.360 nan 0.000 0.416 23 I N 3.898 124.449 120.570 -0.032 0.000 2.291 23 I HA 0.139 3.958 4.170 -0.584 0.000 0.292 23 I C -0.102 176.008 176.117 -0.012 0.000 1.064 23 I CA -0.430 60.860 61.300 -0.017 0.000 1.269 23 I CB 0.571 38.562 38.000 -0.016 0.000 1.418 23 I HN 0.405 nan 8.210 nan 0.000 0.485 24 D N 5.842 126.239 120.400 -0.005 0.000 2.396 24 D HA 0.105 4.395 4.640 -0.584 0.000 0.225 24 D C 0.600 176.899 176.300 -0.001 0.000 1.121 24 D CA -0.217 53.780 54.000 -0.004 0.000 0.853 24 D CB 1.013 41.812 40.800 -0.002 0.000 1.043 24 D HN 0.372 nan 8.370 nan 0.000 0.500 25 D N 2.352 122.750 120.400 -0.003 0.000 2.347 25 D HA -0.078 4.212 4.640 -0.584 0.000 0.215 25 D C 0.669 176.969 176.300 -0.000 0.000 0.976 25 D CA 0.417 54.416 54.000 -0.001 0.000 0.884 25 D CB 0.451 41.249 40.800 -0.002 0.000 0.915 25 D HN 0.478 nan 8.370 nan 0.000 0.526 26 D N -0.388 120.011 120.400 -0.001 0.000 2.289 26 D HA -0.044 4.246 4.640 -0.584 0.000 0.207 26 D C 1.957 178.258 176.300 0.001 0.000 0.966 26 D CA 0.970 54.970 54.000 -0.000 0.000 0.868 26 D CB 0.330 41.130 40.800 -0.001 0.000 0.943 26 D HN 0.313 nan 8.370 nan 0.000 0.514 27 T N -4.109 110.446 114.554 0.002 0.000 2.971 27 T HA 0.332 4.331 4.350 -0.584 0.000 0.252 27 T C 1.534 176.237 174.700 0.006 0.000 1.022 27 T CA 0.471 62.574 62.100 0.004 0.000 0.980 27 T CB 0.912 69.783 68.868 0.005 0.000 1.044 27 T HN 0.095 nan 8.240 nan 0.000 0.501 28 G N 1.590 110.394 108.800 0.006 0.000 2.256 28 G HA2 -0.149 3.461 3.960 -0.584 0.000 0.272 28 G HA3 -0.149 3.461 3.960 -0.584 0.000 0.272 28 G C -0.343 174.564 174.900 0.012 0.000 1.076 28 G CA 0.216 45.320 45.100 0.007 0.000 0.882 28 G HN 0.667 nan 8.290 nan 0.000 0.497 29 L N -0.961 120.271 121.223 0.014 0.000 2.422 29 L HA 0.661 4.651 4.340 -0.584 0.000 0.264 29 L C -0.005 176.883 176.870 0.029 0.000 0.984 29 L CA -1.375 53.479 54.840 0.024 0.000 0.819 29 L CB 2.554 44.627 42.059 0.024 0.000 1.330 29 L HN -0.047 nan 8.230 nan 0.000 0.410 30 V N 1.334 121.277 119.914 0.049 0.000 2.370 30 V HA 0.390 4.159 4.120 -0.584 0.000 0.283 30 V C 0.087 176.259 176.094 0.130 0.000 1.023 30 V CA -0.338 61.997 62.300 0.059 0.000 0.857 30 V CB 1.533 33.378 31.823 0.036 0.000 0.985 30 V HN 0.754 nan 8.190 nan 0.000 0.443 31 S N 4.379 120.136 115.700 0.096 0.000 2.541 31 S HA 0.836 4.956 4.470 -0.584 0.000 0.283 31 S C -0.870 173.833 174.600 0.172 0.000 1.196 31 S CA -0.411 57.849 58.200 0.101 0.000 1.062 31 S CB 0.907 64.118 63.200 0.019 0.000 1.009 31 S HN 0.777 nan 8.310 nan 0.000 0.502 32 Y N -0.386 119.890 120.300 -0.040 0.000 2.713 32 Y HA 0.546 5.087 4.550 -0.015 0.000 0.335 32 Y C -1.283 174.667 175.900 0.082 0.000 1.222 32 Y CA -1.314 56.742 58.100 -0.074 0.000 1.061 32 Y CB 0.752 39.184 38.460 -0.045 0.000 1.314 32 Y HN 0.662 nan 8.280 nan 0.000 0.453 33 H N 1.589 120.696 119.070 0.063 0.000 2.469 33 H HA 0.316 4.530 4.556 -0.571 0.000 0.342 33 H C -0.852 174.543 175.328 0.112 0.000 1.115 33 H CA -0.840 55.194 56.048 -0.023 0.000 1.204 33 H CB 1.725 31.491 29.762 0.007 0.000 1.492 33 H HN 0.811 nan 8.280 nan 0.000 0.499 34 D N 0.973 121.468 120.400 0.159 0.000 2.312 34 D HA -0.056 4.234 4.640 -0.584 0.000 0.290 34 D C 1.108 177.487 176.300 0.131 0.000 1.170 34 D CA -0.180 53.938 54.000 0.197 0.000 1.085 34 D CB 0.375 41.266 40.800 0.152 0.000 1.154 34 D HN 0.403 nan 8.370 nan 0.000 0.535 35 Q N -1.321 118.534 119.800 0.092 0.000 2.302 35 Q HA 0.028 4.018 4.340 -0.584 0.000 0.202 35 Q C 1.223 177.244 176.000 0.035 0.000 0.936 35 Q CA 0.761 56.602 55.803 0.064 0.000 0.886 35 Q CB -0.127 28.645 28.738 0.056 0.000 0.986 35 Q HN 0.467 nan 8.270 nan 0.000 0.487 36 Q N 0.189 120.001 119.800 0.020 0.000 2.244 36 Q HA 0.288 4.278 4.340 -0.584 0.000 0.239 36 Q C 0.147 176.131 176.000 -0.028 0.000 0.890 36 Q CA 0.354 56.155 55.803 -0.002 0.000 0.964 36 Q CB 0.074 28.809 28.738 -0.005 0.000 1.076 36 Q HN 0.420 nan 8.270 nan 0.000 0.447 37 G N 1.385 110.164 108.800 -0.034 0.000 2.372 37 G HA2 -0.277 3.333 3.960 -0.584 0.000 0.297 37 G HA3 -0.277 3.333 3.960 -0.584 0.000 0.297 37 G C -0.678 174.136 174.900 -0.143 0.000 1.005 37 G CA -0.150 44.890 45.100 -0.100 0.000 1.173 37 G HN 0.294 nan 8.290 nan 0.000 0.511 38 N N 0.044 118.669 118.700 -0.125 0.000 2.399 38 N HA 0.715 5.104 4.740 -0.584 0.000 0.280 38 N C 0.517 175.931 175.510 -0.161 0.000 1.008 38 N CA 0.351 53.320 53.050 -0.134 0.000 0.894 38 N CB 1.761 40.193 38.487 -0.092 0.000 1.273 38 N HN 0.664 nan 8.380 nan 0.000 0.486 42 I N 1.629 122.304 120.570 0.175 0.000 2.619 42 I HA 0.378 4.198 4.170 -0.584 0.000 0.292 42 I C -1.008 175.154 176.117 0.075 0.000 1.100 42 I CA -0.733 60.650 61.300 0.137 0.000 1.043 42 I CB 1.924 40.026 38.000 0.171 0.000 1.239 42 I HN 0.682 nan 8.210 nan 0.000 0.420 43 N N 6.351 125.081 118.700 0.049 0.000 2.411 43 N HA -0.004 4.386 4.740 -0.584 0.000 0.265 43 N C 1.089 176.612 175.510 0.022 0.000 1.266 43 N CA 0.092 53.160 53.050 0.030 0.000 0.889 43 N CB 0.636 39.136 38.487 0.023 0.000 1.069 43 N HN 0.528 nan 8.380 nan 0.000 0.476 44 R N 2.619 123.130 120.500 0.017 0.000 2.119 44 R HA -0.281 3.709 4.340 -0.584 0.000 0.246 44 R C 1.072 177.374 176.300 0.003 0.000 1.146 44 R CA 1.984 58.089 56.100 0.008 0.000 0.962 44 R CB -0.110 30.193 30.300 0.006 0.000 0.863 44 R HN 0.631 nan 8.270 nan 0.000 0.442 45 D N 0.212 120.615 120.400 0.006 0.000 2.158 45 D HA -0.163 4.127 4.640 -0.584 0.000 0.197 45 D C 0.827 177.128 176.300 0.002 0.000 0.995 45 D CA 1.447 55.450 54.000 0.004 0.000 0.846 45 D CB -0.136 40.667 40.800 0.005 0.000 0.941 45 D HN 0.272 nan 8.370 nan 0.000 0.456 46 D N -0.563 119.840 120.400 0.004 0.000 2.336 46 D HA 0.023 4.313 4.640 -0.584 0.000 0.229 46 D C -0.275 176.021 176.300 -0.007 0.000 1.061 46 D CA 0.118 54.119 54.000 0.002 0.000 0.875 46 D CB 0.572 41.377 40.800 0.009 0.000 0.904 46 D HN 0.072 nan 8.370 nan 0.000 0.525 47 V N 1.151 121.058 119.914 -0.011 0.000 2.435 47 V HA 0.186 3.955 4.120 -0.584 0.000 0.290 47 V C 1.163 177.247 176.094 -0.017 0.000 1.030 47 V CA -0.321 61.965 62.300 -0.023 0.000 0.881 47 V CB 1.912 33.717 31.823 -0.030 0.000 0.983 47 V HN 0.056 nan 8.190 nan 0.000 0.445 48 S N 2.656 118.345 115.700 -0.019 0.000 2.524 48 S HA 0.328 4.447 4.470 -0.584 0.000 0.222 48 S C 0.313 174.906 174.600 -0.012 0.000 1.040 48 S CA -0.313 57.879 58.200 -0.013 0.000 0.915 48 S CB 0.351 63.545 63.200 -0.011 0.000 0.831 48 S HN 0.726 nan 8.310 nan 0.000 0.492 49 Q N 0.474 120.264 119.800 -0.016 0.000 2.353 49 Q HA 0.493 4.483 4.340 -0.584 0.000 0.275 49 Q C -1.888 174.107 176.000 -0.009 0.000 1.029 49 Q CA -0.622 55.175 55.803 -0.010 0.000 0.848 49 Q CB 2.107 30.839 28.738 -0.009 0.000 1.390 49 Q HN 0.211 nan 8.270 nan 0.000 0.401 50 I N 3.469 124.043 120.570 0.008 0.000 2.354 50 I HA 0.423 4.243 4.170 -0.584 0.000 0.286 50 I C -0.345 175.806 176.117 0.057 0.000 1.007 50 I CA -0.408 60.913 61.300 0.035 0.000 1.167 50 I CB 0.931 38.959 38.000 0.047 0.000 1.320 50 I HN 0.573 nan 8.210 nan 0.000 0.458 51 I N 5.515 126.115 120.570 0.050 0.000 2.330 51 I HA 0.284 4.104 4.170 -0.584 0.000 0.289 51 I C 0.484 176.560 176.117 -0.069 0.000 1.001 51 I CA -0.478 60.821 61.300 -0.001 0.000 1.193 51 I CB 1.501 39.487 38.000 -0.024 0.000 1.345 51 I HN 0.552 nan 8.210 nan 0.000 0.461 52 E N 7.435 127.531 120.200 -0.173 0.000 2.134 52 E HA 0.339 4.338 4.350 -0.584 0.000 0.278 52 E C -0.743 175.652 176.600 -0.342 0.000 0.959 52 E CA -0.787 55.293 56.400 -0.533 0.000 0.783 52 E CB 0.912 30.317 29.700 -0.492 0.000 1.095 52 E HN 0.496 nan 8.360 nan 0.000 0.399 53 R N 4.395 124.679 120.500 -0.360 0.000 2.215 53 R HA 0.236 4.225 4.340 -0.584 0.000 0.337 53 R C -0.568 175.588 176.300 -0.240 0.000 1.010 53 R CA -0.804 55.167 56.100 -0.215 0.000 0.871 53 R CB 0.482 30.693 30.300 -0.149 0.000 1.134 53 R HN 0.372 nan 8.270 nan 0.000 0.477 54 L N 1.859 122.952 121.223 -0.217 0.000 2.485 54 L HA 0.048 4.037 4.340 -0.584 0.000 0.275 54 L C 0.935 177.550 176.870 -0.424 0.000 1.207 54 L CA 0.891 55.543 54.840 -0.314 0.000 0.855 54 L CB 0.090 41.968 42.059 -0.302 0.000 1.114 54 L HN 0.493 nan 8.230 nan 0.000 0.485 55 E N 2.290 122.212 120.200 -0.464 0.000 2.231 55 E HA 0.289 4.288 4.350 -0.584 0.000 0.277 55 E C -1.183 175.010 176.600 -0.679 0.000 0.999 55 E CA -0.673 55.475 56.400 -0.420 0.000 0.827 55 E CB 0.733 30.290 29.700 -0.239 0.000 1.101 55 E HN 0.498 nan 8.360 nan 0.000 0.393 56 H N 2.204 121.182 119.070 -0.154 0.000 2.600 56 H HA 0.280 4.487 4.556 -0.582 0.000 0.357 56 H C -0.272 174.992 175.328 -0.107 0.000 1.106 56 H CA -0.731 55.215 56.048 -0.170 0.000 1.193 56 H CB 1.127 30.842 29.762 -0.078 0.000 1.594 56 H HN 0.533 nan 8.280 nan 0.000 0.526 57 H N 0.000 119.132 119.070 0.104 0.000 2.539 57 H HA 0.000 4.206 4.556 -0.583 0.000 0.296 57 H CA 0.000 56.083 56.048 0.058 0.000 1.023 57 H CB 0.000 29.784 29.762 0.036 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496