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_F 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 2 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 3 S N 0.774 116.543 115.700 0.115 0.000 3.812 3 S HA -0.166 4.304 4.470 0.000 0.000 0.341 3 S C -0.685 174.007 174.600 0.152 0.000 1.057 3 S CA 1.032 59.365 58.200 0.223 0.000 1.015 3 S CB -0.832 62.443 63.200 0.125 0.000 0.893 3 S HN 0.791 nan 8.310 nan 0.000 0.476 4 D N -0.153 120.260 120.400 0.022 0.000 2.337 4 D HA 0.521 5.161 4.640 0.000 0.000 0.238 4 D C -0.927 175.284 176.300 -0.148 0.000 1.331 4 D CA -0.140 53.858 54.000 -0.003 0.000 0.967 4 D CB 0.586 41.356 40.800 -0.050 0.000 1.382 4 D HN 0.209 nan 8.370 nan 0.000 0.549 5 Y N 0.730 121.037 120.300 0.011 0.000 2.528 5 Y HA 0.791 5.341 4.550 0.001 0.000 0.335 5 Y C 0.314 176.208 175.900 -0.010 0.000 1.093 5 Y CA -0.801 57.299 58.100 -0.000 0.000 1.134 5 Y CB 1.560 40.019 38.460 -0.001 0.000 1.253 5 Y HN 0.029 nan 8.280 nan 0.000 0.478 9 T N 0.134 114.669 114.554 -0.032 0.000 2.902 9 T HA 0.496 4.846 4.350 0.000 0.000 0.283 9 T C 0.979 175.670 174.700 -0.015 0.000 1.009 9 T CA -0.649 61.435 62.100 -0.027 0.000 1.051 9 T CB 1.463 70.316 68.868 -0.026 0.000 0.999 9 T HN 0.464 nan 8.240 nan 0.000 0.474 10 K N 1.389 121.782 120.400 -0.011 0.000 2.107 10 K HA -0.175 4.145 4.320 0.000 0.000 0.211 10 K C 1.649 178.247 176.600 -0.005 0.000 1.049 10 K CA 2.163 58.446 56.287 -0.007 0.000 0.927 10 K CB -0.560 31.937 32.500 -0.004 0.000 0.714 10 K HN 0.929 nan 8.250 nan 0.000 0.452 11 D N -1.838 118.560 120.400 -0.004 0.000 2.355 11 D HA 0.001 4.641 4.640 0.000 0.000 0.218 11 D C 1.127 177.426 176.300 -0.002 0.000 1.004 11 D CA 1.073 55.072 54.000 -0.001 0.000 0.880 11 D CB 0.126 40.926 40.800 0.001 0.000 0.911 11 D HN 0.292 nan 8.370 nan 0.000 0.528 12 G N -0.261 108.537 108.800 -0.004 0.000 2.205 12 G HA2 -0.222 3.738 3.960 0.000 0.000 0.180 12 G HA3 -0.222 3.738 3.960 0.000 0.000 0.180 12 G C 0.432 175.329 174.900 -0.005 0.000 1.004 12 G CA -0.255 44.842 45.100 -0.004 0.000 0.670 12 G HN 0.390 nan 8.290 nan 0.000 0.496 16 L N 4.665 125.899 121.223 0.019 0.000 2.453 16 L HA 0.425 4.766 4.340 0.000 0.000 0.272 16 L C 0.665 177.587 176.870 0.086 0.000 1.182 16 L CA 0.779 55.648 54.840 0.048 0.000 0.858 16 L CB 0.980 43.073 42.059 0.056 0.000 1.120 16 L HN 0.759 nan 8.230 nan 0.000 0.474 17 T N -1.362 113.257 114.554 0.109 0.000 2.881 17 T HA 0.234 4.585 4.350 0.000 0.000 0.290 17 T C -0.367 174.438 174.700 0.175 0.000 1.000 17 T CA -0.971 61.234 62.100 0.176 0.000 0.978 17 T CB 1.671 70.626 68.868 0.144 0.000 0.997 17 T HN 0.428 nan 8.240 nan 0.000 0.443 18 D N 2.304 122.814 120.400 0.184 0.000 2.398 18 D HA 0.477 5.117 4.640 0.000 0.000 0.250 18 D C 0.930 177.310 176.300 0.133 0.000 1.287 18 D CA 1.710 55.795 54.000 0.141 0.000 0.992 18 D CB -0.747 40.122 40.800 0.115 0.000 1.071 18 D HN 1.235 nan 8.370 nan 0.000 0.514 19 G N 2.809 111.688 108.800 0.132 0.000 2.525 19 G HA2 -0.150 3.810 3.960 0.000 0.000 0.685 19 G HA3 -0.150 3.810 3.960 0.000 0.000 0.685 19 G C -0.717 174.153 174.900 -0.052 0.000 1.290 19 G CA -0.646 44.502 45.100 0.081 0.000 0.915 19 G HN 0.586 nan 8.290 nan 0.000 0.548 20 K N 0.864 121.089 120.400 -0.292 0.000 2.297 20 K HA 0.523 4.844 4.320 0.000 0.000 0.286 20 K C -1.923 174.460 176.600 -0.361 0.000 1.053 20 K CA -1.125 54.677 56.287 -0.808 0.000 0.940 20 K CB 0.482 32.521 32.500 -0.768 0.000 1.019 20 K HN 0.288 nan 8.250 nan 0.000 0.475 21 P HA 0.036 nan 4.420 nan 0.000 0.272 21 P C -1.355 175.891 177.300 -0.091 0.000 1.223 21 P CA -0.221 62.816 63.100 -0.106 0.000 0.784 21 P CB 0.680 32.320 31.700 -0.100 0.000 0.923 22 E N 1.895 122.080 120.200 -0.024 0.000 2.102 22 E HA 0.326 4.676 4.350 0.000 0.000 0.263 22 E C -1.079 175.517 176.600 -0.008 0.000 0.894 22 E CA -0.169 56.219 56.400 -0.021 0.000 0.746 22 E CB -0.213 29.483 29.700 -0.007 0.000 1.129 22 E HN 0.263 nan 8.360 nan 0.000 0.416 23 I N 3.964 124.525 120.570 -0.015 0.000 2.291 23 I HA 0.171 4.341 4.170 0.000 0.000 0.290 23 I C -0.061 176.053 176.117 -0.004 0.000 1.050 23 I CA -0.499 60.797 61.300 -0.007 0.000 1.245 23 I CB 0.876 38.870 38.000 -0.010 0.000 1.405 23 I HN 0.447 nan 8.210 nan 0.000 0.478 24 D N 6.395 126.794 120.400 -0.001 0.000 2.441 24 D HA 0.065 4.705 4.640 0.000 0.000 0.221 24 D C 0.597 176.897 176.300 -0.000 0.000 1.156 24 D CA -0.159 53.840 54.000 -0.001 0.000 0.896 24 D CB 0.869 41.668 40.800 -0.001 0.000 1.028 24 D HN 0.406 nan 8.370 nan 0.000 0.509 25 D N 2.023 122.422 120.400 -0.001 0.000 2.348 25 D HA -0.102 4.538 4.640 0.000 0.000 0.216 25 D C 0.826 177.126 176.300 -0.000 0.000 0.970 25 D CA 0.524 54.524 54.000 -0.000 0.000 0.889 25 D CB 0.428 41.228 40.800 -0.000 0.000 0.912 25 D HN 0.450 nan 8.370 nan 0.000 0.524 26 D N -0.603 119.797 120.400 -0.000 0.000 2.305 26 D HA -0.031 4.609 4.640 0.000 0.000 0.206 26 D C 1.727 178.027 176.300 -0.001 0.000 0.974 26 D CA 0.924 54.923 54.000 -0.001 0.000 0.871 26 D CB 0.304 41.103 40.800 -0.001 0.000 0.947 26 D HN 0.308 nan 8.370 nan 0.000 0.516 27 T N -3.985 110.569 114.554 -0.001 0.000 3.043 27 T HA 0.337 4.687 4.350 0.000 0.000 0.272 27 T C 1.378 176.078 174.700 0.001 0.000 0.990 27 T CA 0.282 62.381 62.100 -0.001 0.000 0.897 27 T CB 0.649 69.516 68.868 -0.002 0.000 1.111 27 T HN 0.073 nan 8.240 nan 0.000 0.529 28 G N 1.728 110.529 108.800 0.001 0.000 2.393 28 G HA2 -0.189 3.771 3.960 0.000 0.000 0.299 28 G HA3 -0.189 3.771 3.960 0.000 0.000 0.299 28 G C -0.330 174.573 174.900 0.005 0.000 0.990 28 G CA 0.511 45.613 45.100 0.003 0.000 1.118 28 G HN 0.721 nan 8.290 nan 0.000 0.513 29 L N -0.386 120.841 121.223 0.007 0.000 2.455 29 L HA 0.587 4.927 4.340 0.000 0.000 0.264 29 L C -0.276 176.605 176.870 0.020 0.000 0.968 29 L CA -1.164 53.684 54.840 0.013 0.000 0.827 29 L CB 2.498 44.561 42.059 0.007 0.000 1.317 29 L HN -0.043 nan 8.230 nan 0.000 0.407 30 V N 2.496 122.433 119.914 0.040 0.000 2.328 30 V HA 0.386 4.506 4.120 0.000 0.000 0.278 30 V C -0.083 176.086 176.094 0.125 0.000 1.021 30 V CA -0.350 61.986 62.300 0.059 0.000 0.838 30 V CB 1.477 33.325 31.823 0.040 0.000 0.999 30 V HN 0.747 nan 8.190 nan 0.000 0.447 31 S N 5.691 121.443 115.700 0.086 0.000 2.429 31 S HA 0.755 5.225 4.470 0.000 0.000 0.302 31 S C -0.747 173.911 174.600 0.097 0.000 1.115 31 S CA -0.515 57.712 58.200 0.045 0.000 1.095 31 S CB 0.617 63.801 63.200 -0.027 0.000 0.987 31 S HN 0.747 nan 8.310 nan 0.000 0.474 32 Y N -0.236 119.976 120.300 -0.146 0.000 2.715 32 Y HA 0.640 5.190 4.550 -0.001 0.000 0.331 32 Y C -0.903 174.841 175.900 -0.259 0.000 1.197 32 Y CA -1.357 56.667 58.100 -0.126 0.000 1.079 32 Y CB 1.078 39.504 38.460 -0.057 0.000 1.298 32 Y HN 0.462 nan 8.280 nan 0.000 0.477 33 H N 1.291 120.390 119.070 0.048 0.000 2.589 33 H HA 0.236 4.792 4.556 0.001 0.000 0.335 33 H C -1.032 174.350 175.328 0.090 0.000 1.019 33 H CA -0.838 55.184 56.048 -0.044 0.000 1.213 33 H CB 1.887 31.644 29.762 -0.008 0.000 1.472 33 H HN 0.811 nan 8.280 nan 0.000 0.508 34 D N 0.977 121.439 120.400 0.104 0.000 2.303 34 D HA -0.117 4.523 4.640 0.000 0.000 0.233 34 D C 1.369 177.763 176.300 0.156 0.000 1.313 34 D CA 0.371 54.466 54.000 0.158 0.000 0.883 34 D CB 0.964 41.808 40.800 0.073 0.000 1.220 34 D HN 0.481 nan 8.370 nan 0.000 0.490 35 Q N -0.128 119.748 119.800 0.127 0.000 2.439 35 Q HA -0.153 4.187 4.340 0.000 0.000 0.211 35 Q C 0.971 177.012 176.000 0.070 0.000 0.978 35 Q CA 1.181 57.040 55.803 0.094 0.000 0.897 35 Q CB 0.161 28.945 28.738 0.075 0.000 0.956 35 Q HN 0.403 nan 8.270 nan 0.000 0.483 36 Q N -2.078 117.762 119.800 0.067 0.000 2.280 36 Q HA 0.219 4.559 4.340 0.000 0.000 0.228 36 Q C 0.724 176.749 176.000 0.042 0.000 0.857 36 Q CA 0.679 56.509 55.803 0.045 0.000 0.939 36 Q CB 1.357 30.117 28.738 0.036 0.000 1.114 36 Q HN 0.368 nan 8.270 nan 0.000 0.514 37 G N 0.590 109.432 108.800 0.071 0.000 2.138 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.193 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.193 37 G C -0.601 174.401 174.900 0.169 0.000 0.998 37 G CA -0.514 44.627 45.100 0.068 0.000 0.668 37 G HN 0.257 nan 8.290 nan 0.000 0.516 38 N N 1.243 120.018 118.700 0.125 0.000 2.442 38 N HA 0.601 5.341 4.740 0.000 0.000 0.265 38 N C 0.818 176.326 175.510 -0.003 0.000 1.138 38 N CA 0.694 53.783 53.050 0.064 0.000 0.956 38 N CB 1.298 39.782 38.487 -0.004 0.000 1.067 38 N HN 0.720 nan 8.380 nan 0.000 0.474 42 I N 1.232 121.898 120.570 0.159 0.000 2.775 42 I HA 0.387 4.557 4.170 0.000 0.000 0.295 42 I C -1.354 174.803 176.117 0.066 0.000 1.287 42 I CA -0.825 60.549 61.300 0.123 0.000 1.029 42 I CB 2.370 40.465 38.000 0.160 0.000 1.282 42 I HN 0.877 nan 8.210 nan 0.000 0.426 43 N N 5.695 124.418 118.700 0.038 0.000 2.458 43 N HA 0.077 4.817 4.740 0.000 0.000 0.258 43 N C 0.951 176.470 175.510 0.015 0.000 1.219 43 N CA -0.047 53.016 53.050 0.021 0.000 0.902 43 N CB 0.856 39.351 38.487 0.014 0.000 1.076 43 N HN 0.527 nan 8.380 nan 0.000 0.455 44 R N 2.035 122.541 120.500 0.010 0.000 2.127 44 R HA -0.212 4.128 4.340 0.000 0.000 0.238 44 R C 1.008 177.307 176.300 -0.000 0.000 1.134 44 R CA 1.715 57.816 56.100 0.002 0.000 0.975 44 R CB -0.100 30.201 30.300 0.002 0.000 0.865 44 R HN 0.654 nan 8.270 nan 0.000 0.447 45 D N -0.076 120.325 120.400 0.002 0.000 2.309 45 D HA -0.140 4.500 4.640 0.000 0.000 0.212 45 D C 0.527 176.827 176.300 -0.000 0.000 0.968 45 D CA 1.231 55.232 54.000 0.001 0.000 0.882 45 D CB 0.042 40.843 40.800 0.002 0.000 0.918 45 D HN 0.295 nan 8.370 nan 0.000 0.503 46 D N -0.961 119.439 120.400 0.000 0.000 2.367 46 D HA 0.078 4.719 4.640 0.000 0.000 0.207 46 D C 0.038 176.331 176.300 -0.011 0.000 1.034 46 D CA 0.037 54.036 54.000 -0.002 0.000 0.861 46 D CB 0.587 41.389 40.800 0.004 0.000 0.943 46 D HN 0.051 nan 8.370 nan 0.000 0.515 47 V N 0.804 120.709 119.914 -0.015 0.000 2.607 47 V HA 0.260 4.380 4.120 0.000 0.000 0.289 47 V C 1.284 177.367 176.094 -0.018 0.000 1.053 47 V CA 0.066 62.350 62.300 -0.026 0.000 0.996 47 V CB 1.737 33.539 31.823 -0.035 0.000 0.995 47 V HN 0.048 nan 8.190 nan 0.000 0.476 48 S N 2.943 118.631 115.700 -0.020 0.000 2.691 48 S HA 0.268 4.739 4.470 0.000 0.000 0.241 48 S C 0.409 175.003 174.600 -0.009 0.000 1.077 48 S CA 0.052 58.244 58.200 -0.012 0.000 0.900 48 S CB 0.388 63.581 63.200 -0.011 0.000 0.805 48 S HN 0.811 nan 8.310 nan 0.000 0.529 49 Q N 0.594 120.388 119.800 -0.011 0.000 2.389 49 Q HA 0.508 4.848 4.340 0.000 0.000 0.277 49 Q C -1.732 174.268 176.000 0.001 0.000 1.082 49 Q CA -0.704 55.098 55.803 -0.002 0.000 0.810 49 Q CB 2.160 30.898 28.738 -0.000 0.000 1.374 49 Q HN 0.298 nan 8.270 nan 0.000 0.422 50 I N 3.366 123.950 120.570 0.022 0.000 2.371 50 I HA 0.378 4.548 4.170 0.000 0.000 0.282 50 I C -0.282 175.894 176.117 0.098 0.000 1.031 50 I CA -0.318 61.016 61.300 0.056 0.000 1.180 50 I CB 0.399 38.433 38.000 0.057 0.000 1.336 50 I HN 0.563 nan 8.210 nan 0.000 0.467 51 I N 4.888 125.506 120.570 0.079 0.000 2.440 51 I HA 0.302 4.472 4.170 0.000 0.000 0.294 51 I C 0.491 176.591 176.117 -0.027 0.000 0.995 51 I CA -0.392 60.925 61.300 0.029 0.000 1.306 51 I CB 1.495 39.493 38.000 -0.003 0.000 1.407 51 I HN 0.549 nan 8.210 nan 0.000 0.501 52 E N 6.307 126.413 120.200 -0.157 0.000 2.210 52 E HA 0.328 4.678 4.350 0.000 0.000 0.266 52 E C -0.933 175.479 176.600 -0.313 0.000 0.883 52 E CA -0.919 55.187 56.400 -0.490 0.000 0.761 52 E CB 1.692 31.082 29.700 -0.516 0.000 1.156 52 E HN 0.476 nan 8.360 nan 0.000 0.412 53 R N 6.077 126.376 120.500 -0.335 0.000 2.207 53 R HA 0.307 4.647 4.340 0.000 0.000 0.334 53 R C -0.459 175.735 176.300 -0.177 0.000 1.013 53 R CA -0.465 55.531 56.100 -0.174 0.000 0.858 53 R CB 0.514 30.744 30.300 -0.117 0.000 1.094 53 R HN 0.572 nan 8.270 nan 0.000 0.457 54 L N 3.065 124.217 121.223 -0.117 0.000 2.436 54 L HA 0.230 4.570 4.340 0.000 0.000 0.265 54 L C 0.526 177.247 176.870 -0.247 0.000 1.168 54 L CA 0.108 54.835 54.840 -0.189 0.000 0.815 54 L CB 0.969 42.921 42.059 -0.178 0.000 1.109 54 L HN 0.609 nan 8.230 nan 0.000 0.462 55 E N 0.423 120.413 120.200 -0.350 0.000 2.191 55 E HA 0.392 4.742 4.350 0.000 0.000 0.278 55 E C -1.483 174.797 176.600 -0.534 0.000 0.972 55 E CA -0.628 55.610 56.400 -0.271 0.000 0.804 55 E CB 1.123 30.748 29.700 -0.124 0.000 1.110 55 E HN 0.460 nan 8.360 nan 0.000 0.394 56 H N 1.941 120.957 119.070 -0.090 0.000 2.877 56 H HA 0.257 4.814 4.556 0.000 0.000 0.347 56 H C -0.606 174.658 175.328 -0.106 0.000 1.042 56 H CA -0.757 55.191 56.048 -0.166 0.000 1.276 56 H CB 0.968 30.667 29.762 -0.104 0.000 1.681 56 H HN 0.489 nan 8.280 nan 0.000 0.521 57 H N 0.000 119.129 119.070 0.099 0.000 0.000 57 H HA 0.000 4.556 4.556 0.000 0.000 0.000 57 H CA 0.000 56.083 56.048 0.058 0.000 0.000 57 H CB 0.000 29.780 29.762 0.030 0.000 0.000 57 H HN 0.000 nan 8.280 nan 0.000 0.000