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 3f1f_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.867 176.870 -0.006 0.000 1.165 9 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 10 L N 4.548 125.767 121.223 -0.006 0.000 2.417 10 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 10 L C -0.341 176.527 176.870 -0.002 0.000 1.158 10 L CA 0.147 54.982 54.840 -0.008 0.000 0.819 10 L CB 1.403 43.455 42.059 -0.012 0.000 1.112 10 L HN 0.518 nan 8.230 nan 0.000 0.458 11 L N 2.990 124.212 121.223 -0.001 0.000 2.415 11 L HA 0.495 4.835 4.340 -0.000 0.000 0.256 11 L C -0.945 175.940 176.870 0.025 0.000 1.010 11 L CA -0.487 54.361 54.840 0.012 0.000 0.826 11 L CB 2.543 44.604 42.059 0.005 0.000 1.405 11 L HN 0.682 nan 8.230 nan 0.000 0.410 12 E N 1.985 122.230 120.200 0.075 0.000 2.502 12 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 12 E C -1.167 175.567 176.600 0.223 0.000 0.974 12 E CA -0.447 56.051 56.400 0.162 0.000 0.795 12 E CB 0.745 30.561 29.700 0.192 0.000 1.385 12 E HN 0.417 nan 8.360 nan 0.000 0.400 13 C N 2.861 122.212 119.300 0.085 0.000 2.667 13 C HA 0.168 4.628 4.460 -0.000 0.000 0.392 13 C C 1.154 176.151 174.990 0.011 0.000 1.332 13 C CA 0.369 59.404 59.018 0.029 0.000 1.594 13 C CB -0.782 26.911 27.740 -0.079 0.000 2.345 13 C HN 0.656 nan 8.230 nan 0.000 0.594 14 T N 3.105 117.558 114.554 -0.169 0.000 2.899 14 T HA 0.110 4.460 4.350 -0.000 0.000 0.295 14 T C 0.114 174.652 174.700 -0.269 0.000 1.033 14 T CA -0.092 61.750 62.100 -0.431 0.000 1.084 14 T CB 0.445 69.016 68.868 -0.495 0.000 0.979 14 T HN 0.843 nan 8.240 nan 0.000 0.532 15 E N 2.362 122.309 120.200 -0.421 0.000 2.343 15 E HA 0.229 4.579 4.350 -0.000 0.000 0.269 15 E C -0.352 175.978 176.600 -0.450 0.000 1.047 15 E CA -0.810 55.069 56.400 -0.869 0.000 0.874 15 E CB 0.547 29.921 29.700 -0.543 0.000 1.033 15 E HN 0.690 nan 8.360 nan 0.000 0.409 16 C N 3.620 122.686 119.300 -0.390 0.000 2.656 16 C HA 0.131 4.591 4.460 -0.000 0.000 0.391 16 C C 0.665 175.571 174.990 -0.139 0.000 1.300 16 C CA -0.282 58.623 59.018 -0.188 0.000 2.302 16 C CB 0.216 27.886 27.740 -0.116 0.000 2.655 16 C HN 0.900 nan 8.230 nan 0.000 0.656 17 K N 1.104 121.451 120.400 -0.088 0.000 3.077 17 K HA -0.178 4.142 4.320 -0.000 0.000 0.264 17 K C 0.006 176.569 176.600 -0.062 0.000 1.008 17 K CA 1.214 57.465 56.287 -0.060 0.000 0.740 17 K CB -0.895 31.579 32.500 -0.043 0.000 1.273 17 K HN 0.989 nan 8.250 nan 0.000 0.477 18 R N -1.264 119.189 120.500 -0.077 0.000 4.515 18 R HA 0.236 4.576 4.340 -0.000 0.000 0.248 18 R C -0.677 175.575 176.300 -0.081 0.000 0.909 18 R CA 0.096 56.157 56.100 -0.065 0.000 0.654 18 R CB 0.383 30.644 30.300 -0.065 0.000 2.007 18 R HN 0.209 nan 8.270 nan 0.000 0.372 19 R N 0.210 120.662 120.500 -0.080 0.000 2.472 19 R HA 0.213 4.553 4.340 -0.000 0.000 0.368 19 R C -0.520 175.732 176.300 -0.081 0.000 0.825 19 R CA -0.371 55.676 56.100 -0.089 0.000 1.025 19 R CB -0.475 29.831 30.300 0.011 0.000 1.541 19 R HN 0.441 nan 8.270 nan 0.000 0.589 20 N N 0.621 119.260 118.700 -0.101 0.000 2.374 20 N HA 0.260 5.000 4.740 -0.000 0.000 0.284 20 N C -1.017 174.397 175.510 -0.160 0.000 1.280 20 N CA 0.190 53.258 53.050 0.031 0.000 0.963 20 N CB 0.776 39.351 38.487 0.146 0.000 1.141 20 N HN 0.019 nan 8.380 nan 0.000 0.565 21 Y N -1.816 118.580 120.300 0.159 0.000 2.705 21 Y HA 0.621 5.171 4.550 -0.000 0.000 0.332 21 Y C -0.505 175.453 175.900 0.098 0.000 1.221 21 Y CA -0.745 57.424 58.100 0.116 0.000 1.059 21 Y CB 1.697 40.190 38.460 0.056 0.000 1.298 21 Y HN 0.679 nan 8.280 nan 0.000 0.459 22 A N -0.170 122.748 122.820 0.162 0.000 2.609 22 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 22 A C -0.987 176.568 177.584 -0.048 0.000 1.096 22 A CA -0.501 51.500 52.037 -0.060 0.000 0.684 22 A CB 0.824 19.499 19.000 -0.541 0.000 1.282 22 A HN 0.786 nan 8.150 nan 0.000 0.412 23 T N -0.079 114.428 114.554 -0.078 0.000 2.743 23 T HA 0.536 4.886 4.350 -0.000 0.000 0.290 23 T C -0.214 174.439 174.700 -0.079 0.000 0.908 23 T CA 0.006 62.072 62.100 -0.056 0.000 1.092 23 T CB 0.253 69.096 68.868 -0.041 0.000 0.882 23 T HN 0.596 nan 8.240 nan 0.000 0.531 24 E N 2.368 122.535 120.200 -0.054 0.000 2.423 24 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 24 E C -1.000 175.580 176.600 -0.033 0.000 0.948 24 E CA -1.084 55.282 56.400 -0.057 0.000 0.802 24 E CB 2.171 31.838 29.700 -0.055 0.000 1.339 24 E HN 0.700 nan 8.360 nan 0.000 0.445 25 K N 1.849 122.230 120.400 -0.031 0.000 2.805 25 K HA 0.227 4.547 4.320 -0.000 0.000 0.276 25 K C -0.326 176.264 176.600 -0.016 0.000 1.209 25 K CA -0.431 55.844 56.287 -0.020 0.000 1.065 25 K CB 0.800 33.288 32.500 -0.020 0.000 1.363 25 K HN 0.348 nan 8.250 nan 0.000 0.546 26 N N 1.294 119.988 118.700 -0.010 0.000 2.256 26 N HA 0.086 4.826 4.740 -0.000 0.000 0.252 26 N C 0.317 175.823 175.510 -0.006 0.000 1.274 26 N CA 0.658 53.704 53.050 -0.006 0.000 0.872 26 N CB 0.433 38.919 38.487 -0.001 0.000 0.982 26 N HN 0.293 nan 8.380 nan 0.000 0.445 27 K N -0.664 119.735 120.400 -0.003 0.000 2.617 27 K HA 0.112 4.432 4.320 -0.000 0.000 0.184 27 K C 0.322 176.921 176.600 -0.001 0.000 1.295 27 K CA -0.222 56.063 56.287 -0.003 0.000 1.112 27 K CB 0.437 32.935 32.500 -0.003 0.000 1.069 27 K HN 0.559 nan 8.250 nan 0.000 0.570 28 R N 1.495 121.995 120.500 0.000 0.000 3.902 28 R HA -0.330 4.010 4.340 -0.000 0.000 0.356 28 R C 0.870 177.171 176.300 0.001 0.000 0.284 28 R CA 2.822 58.923 56.100 0.001 0.000 1.171 28 R CB -1.648 28.652 30.300 0.001 0.000 0.939 28 R HN 0.377 nan 8.270 nan 0.000 0.580 29 N N -0.601 118.100 118.700 0.001 0.000 2.244 29 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 29 N C -0.242 175.268 175.510 0.001 0.000 1.016 29 N CA 1.114 54.165 53.050 0.001 0.000 0.866 29 N CB -0.133 38.355 38.487 0.000 0.000 0.980 29 N HN 0.709 nan 8.380 nan 0.000 0.430 30 T N 0.752 115.306 114.554 0.000 0.000 2.916 30 T HA 0.109 4.459 4.350 -0.000 0.000 0.303 30 T C -2.454 172.247 174.700 0.001 0.000 1.025 30 T CA -1.559 60.541 62.100 0.000 0.000 1.142 30 T CB 0.875 69.743 68.868 -0.000 0.000 0.947 30 T HN -0.085 nan 8.240 nan 0.000 0.544 31 P HA -0.056 nan 4.420 nan 0.000 0.092 31 P C -0.541 176.760 177.300 0.002 0.000 0.866 31 P CA 0.679 63.780 63.100 0.002 0.000 0.981 31 P CB -0.936 30.766 31.700 0.002 0.000 1.597 32 N N 0.299 119.001 118.700 0.002 0.000 2.646 32 N HA 0.054 4.794 4.740 -0.000 0.000 0.296 32 N C 0.907 176.419 175.510 0.003 0.000 1.886 32 N CA -0.455 52.596 53.050 0.003 0.000 0.855 32 N CB 0.544 39.032 38.487 0.001 0.000 1.336 32 N HN -0.127 nan 8.380 nan 0.000 0.496 33 K N -0.016 120.387 120.400 0.004 0.000 2.062 33 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 33 K C 1.178 177.781 176.600 0.006 0.000 1.051 33 K CA 0.808 57.098 56.287 0.005 0.000 0.941 33 K CB -0.249 32.254 32.500 0.005 0.000 0.719 33 K HN 0.307 nan 8.250 nan 0.000 0.440 34 L N 0.558 121.785 121.223 0.006 0.000 2.482 34 L HA 0.486 4.826 4.340 -0.000 0.000 0.242 34 L C -0.236 176.639 176.870 0.008 0.000 1.210 34 L CA -0.280 54.564 54.840 0.008 0.000 0.819 34 L CB -0.579 41.486 42.059 0.008 0.000 1.203 34 L HN 0.130 nan 8.230 nan 0.000 0.495 35 E N 0.345 120.552 120.200 0.011 0.000 3.843 35 E HA 0.382 4.732 4.350 -0.000 0.000 0.391 35 E C -1.216 175.395 176.600 0.019 0.000 1.038 35 E CA -0.081 56.326 56.400 0.012 0.000 0.745 35 E CB -0.314 29.391 29.700 0.008 0.000 1.301 35 E HN 0.790 nan 8.360 nan 0.000 0.504 36 L N 0.888 122.127 121.223 0.027 0.000 3.293 36 L HA 0.633 4.973 4.340 -0.000 0.000 0.345 36 L C -0.056 176.852 176.870 0.063 0.000 1.311 36 L CA -1.012 53.854 54.840 0.043 0.000 0.846 36 L CB 0.354 42.433 42.059 0.033 0.000 1.293 36 L HN 0.104 nan 8.230 nan 0.000 0.601 37 R N 1.902 122.434 120.500 0.054 0.000 2.924 37 R HA 0.186 4.526 4.340 -0.000 0.000 0.272 37 R C 0.194 176.562 176.300 0.114 0.000 1.012 37 R CA 0.208 56.345 56.100 0.061 0.000 1.171 37 R CB 0.238 30.552 30.300 0.023 0.000 1.086 37 R HN 0.380 nan 8.270 nan 0.000 0.489 38 K N 1.170 121.644 120.400 0.124 0.000 2.172 38 K HA 0.220 4.540 4.320 -0.000 0.000 0.276 38 K C -1.175 175.528 176.600 0.170 0.000 1.013 38 K CA -0.298 56.102 56.287 0.189 0.000 0.913 38 K CB 0.558 33.176 32.500 0.196 0.000 1.055 38 K HN 0.431 nan 8.250 nan 0.000 0.461 39 Y N 1.935 122.178 120.300 -0.096 0.000 2.818 39 Y HA 0.493 5.043 4.550 0.000 0.000 0.322 39 Y C -1.607 174.044 175.900 -0.416 0.000 1.323 39 Y CA -1.581 56.251 58.100 -0.446 0.000 1.090 39 Y CB 1.633 39.437 38.460 -1.093 0.000 1.328 39 Y HN 0.662 nan 8.280 nan 0.000 0.482 40 C N 6.366 125.005 119.300 -1.101 0.000 2.522 40 C HA 0.673 5.133 4.460 -0.000 0.000 0.344 40 C C -2.753 171.911 174.990 -0.543 0.000 1.104 40 C CA -1.538 57.030 59.018 -0.749 0.000 1.317 40 C CB 0.088 27.342 27.740 -0.811 0.000 1.896 40 C HN 0.612 nan 8.230 nan 0.000 0.443 41 P HA 0.167 nan 4.420 nan 0.000 0.289 41 P C 0.408 177.834 177.300 0.210 0.000 1.299 41 P CA -0.196 62.941 63.100 0.062 0.000 0.766 41 P CB 0.887 32.658 31.700 0.119 0.000 1.226 42 W N -0.636 120.641 121.300 -0.040 0.000 2.640 42 W HA 0.108 4.768 4.660 -0.000 0.000 0.271 42 W C 0.423 176.932 176.519 -0.016 0.000 1.218 42 W CA -0.234 57.093 57.345 -0.030 0.000 1.382 42 W CB 0.332 29.785 29.460 -0.012 0.000 1.067 42 W HN 0.155 nan 8.180 nan 0.000 0.590 43 C N 3.957 123.322 119.300 0.108 0.000 2.627 43 C HA 0.330 4.790 4.460 -0.000 0.000 0.404 43 C C 0.796 175.781 174.990 -0.009 0.000 1.340 43 C CA 0.142 59.153 59.018 -0.011 0.000 1.758 43 C CB -1.261 26.491 27.740 0.020 0.000 2.501 43 C HN 0.560 nan 8.230 nan 0.000 0.588 44 R N 2.282 122.748 120.500 -0.056 0.000 4.005 44 R HA -0.115 4.225 4.340 -0.000 0.000 0.382 44 R C -1.055 175.241 176.300 -0.005 0.000 0.241 44 R CA 0.938 57.020 56.100 -0.030 0.000 1.232 44 R CB -0.634 29.665 30.300 -0.002 0.000 1.072 44 R HN 0.754 nan 8.270 nan 0.000 0.528 45 K N 0.793 121.214 120.400 0.035 0.000 2.582 45 K HA 0.280 4.600 4.320 -0.000 0.000 0.259 45 K C -1.627 175.061 176.600 0.147 0.000 0.973 45 K CA -0.501 55.830 56.287 0.074 0.000 0.880 45 K CB 1.357 33.903 32.500 0.078 0.000 1.310 45 K HN 0.701 nan 8.250 nan 0.000 0.443 46 H N 0.145 119.231 119.070 0.027 0.000 4.004 46 H HA -0.134 4.422 4.556 -0.000 0.000 0.291 46 H C -0.698 174.674 175.328 0.072 0.000 0.724 46 H CA 1.612 57.682 56.048 0.038 0.000 0.836 46 H CB -0.238 29.537 29.762 0.023 0.000 1.308 46 H HN 0.889 nan 8.280 nan 0.000 0.319 47 T N -0.808 113.886 114.554 0.232 0.000 2.693 47 T HA 0.572 4.922 4.350 -0.000 0.000 0.304 47 T C 0.368 175.244 174.700 0.293 0.000 1.471 47 T CA -0.482 61.740 62.100 0.204 0.000 0.993 47 T CB 1.602 70.527 68.868 0.094 0.000 1.554 47 T HN 0.479 nan 8.240 nan 0.000 0.496 48 V N -0.461 119.558 119.914 0.174 0.000 3.003 48 V HA 0.704 4.824 4.120 -0.000 0.000 0.305 48 V C -0.689 175.492 176.094 0.145 0.000 1.078 48 V CA -0.461 61.951 62.300 0.187 0.000 1.083 48 V CB -0.053 31.817 31.823 0.078 0.000 1.039 48 V HN 1.035 nan 8.190 nan 0.000 0.481 49 H N 1.404 120.498 119.070 0.040 0.000 3.018 49 H HA 0.579 5.135 4.556 -0.000 0.000 0.334 49 H C -0.187 175.129 175.328 -0.019 0.000 0.983 49 H CA -0.575 55.479 56.048 0.010 0.000 1.363 49 H CB 1.074 30.854 29.762 0.031 0.000 1.668 49 H HN 0.595 nan 8.280 nan 0.000 0.513 50 R N 1.235 121.741 120.500 0.010 0.000 2.652 50 R HA 0.091 4.431 4.340 -0.000 0.000 0.271 50 R C 1.438 177.743 176.300 0.009 0.000 1.129 50 R CA -0.288 55.813 56.100 0.001 0.000 1.200 50 R CB 0.788 31.071 30.300 -0.028 0.000 1.146 50 R HN 0.827 nan 8.270 nan 0.000 0.581 51 E N 0.616 120.823 120.200 0.012 0.000 1.998 51 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 51 E C -0.032 176.591 176.600 0.039 0.000 0.994 51 E CA 1.126 57.539 56.400 0.021 0.000 0.835 51 E CB 0.009 29.721 29.700 0.018 0.000 0.786 51 E HN 0.238 nan 8.360 nan 0.000 0.467 52 V N 0.000 119.939 119.914 0.042 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.346 62.300 0.077 0.000 0.000 52 V CB 0.000 31.860 31.823 0.062 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000