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 3ft7_1_B DATA FIRST_RESID 7 DATA SEQUENCE LLNGIKLGVY IPQEWHDRLM EIAKEKNLTL SDVCRLAIKE YLDNHD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.872 176.870 0.003 0.000 1.165 7 L CA 0.000 54.842 54.840 0.003 0.000 0.813 7 L CB 0.000 42.060 42.059 0.002 0.000 0.961 8 L N -1.095 120.129 121.223 0.003 0.000 2.670 8 L HA 0.358 4.691 4.340 -0.012 0.000 0.177 8 L C 1.241 178.112 176.870 0.003 0.000 1.181 8 L CA 0.639 55.481 54.840 0.003 0.000 0.856 8 L CB 0.104 42.164 42.059 0.002 0.000 1.205 8 L HN 0.219 nan 8.230 nan 0.000 0.506 9 N N -0.625 118.077 118.700 0.003 0.000 2.259 9 N HA 0.257 4.989 4.740 -0.012 0.000 0.241 9 N C 0.592 176.105 175.510 0.004 0.000 1.239 9 N CA 1.401 54.453 53.050 0.004 0.000 0.855 9 N CB -0.308 38.181 38.487 0.004 0.000 0.915 9 N HN 0.619 nan 8.380 nan 0.000 0.400 10 G N -0.741 108.062 108.800 0.004 0.000 1.672 10 G HA2 -0.127 3.826 3.960 -0.012 0.000 0.110 10 G HA3 -0.127 3.826 3.960 -0.012 0.000 0.110 10 G C -0.516 174.388 174.900 0.005 0.000 1.946 10 G CA -0.299 44.804 45.100 0.005 0.000 1.302 10 G HN 0.425 nan 8.290 nan 0.000 0.416 11 I N 2.320 122.894 120.570 0.006 0.000 2.815 11 I HA 0.253 4.415 4.170 -0.012 0.000 0.291 11 I C 0.676 176.797 176.117 0.007 0.000 1.209 11 I CA 0.351 61.655 61.300 0.008 0.000 1.431 11 I CB 0.677 38.682 38.000 0.009 0.000 1.351 11 I HN 0.382 nan 8.210 nan 0.000 0.585 12 K N 6.316 126.721 120.400 0.007 0.000 2.130 12 K HA 0.627 4.939 4.320 -0.012 0.000 0.268 12 K C -1.150 175.454 176.600 0.006 0.000 0.983 12 K CA -0.624 55.666 56.287 0.005 0.000 0.893 12 K CB 1.140 33.642 32.500 0.003 0.000 1.066 12 K HN 0.534 nan 8.250 nan 0.000 0.450 13 L N 1.969 123.193 121.223 0.002 0.000 2.330 13 L HA 0.596 4.929 4.340 -0.012 0.000 0.271 13 L C 0.238 177.100 176.870 -0.013 0.000 1.013 13 L CA -1.197 53.644 54.840 0.003 0.000 0.816 13 L CB 2.062 44.125 42.059 0.006 0.000 1.287 13 L HN 0.832 nan 8.230 nan 0.000 0.435 14 G N 1.335 110.129 108.800 -0.009 0.000 2.702 14 G HA2 0.594 4.546 3.960 -0.012 0.000 0.295 14 G HA3 0.594 4.546 3.960 -0.012 0.000 0.295 14 G C -1.344 173.543 174.900 -0.022 0.000 1.446 14 G CA -0.227 44.847 45.100 -0.044 0.000 0.983 14 G HN 0.268 nan 8.290 nan 0.000 0.520 15 V N 2.983 122.848 119.914 -0.082 0.000 2.524 15 V HA 0.316 4.429 4.120 -0.012 0.000 0.297 15 V C -1.241 174.804 176.094 -0.082 0.000 1.035 15 V CA -0.925 61.367 62.300 -0.013 0.000 0.867 15 V CB 1.453 33.283 31.823 0.012 0.000 1.004 15 V HN 0.709 nan 8.190 nan 0.000 0.426 16 Y N 5.829 126.109 120.300 -0.034 0.000 2.425 16 Y HA 0.635 5.178 4.550 -0.011 0.000 0.347 16 Y C 0.510 176.342 175.900 -0.114 0.000 0.976 16 Y CA -0.241 57.817 58.100 -0.070 0.000 1.190 16 Y CB 1.148 39.563 38.460 -0.076 0.000 1.136 16 Y HN 0.661 nan 8.280 nan 0.000 0.517 17 I N 2.071 122.614 120.570 -0.045 0.000 2.957 17 I HA 0.767 4.930 4.170 -0.012 0.000 0.310 17 I C -2.659 173.275 176.117 -0.305 0.000 1.063 17 I CA -2.893 58.287 61.300 -0.200 0.000 1.033 17 I CB 1.661 39.659 38.000 -0.004 0.000 1.230 17 I HN 0.250 nan 8.210 nan 0.000 0.447 18 P HA 0.088 nan 4.420 nan 0.000 0.270 18 P C 0.108 177.285 177.300 -0.205 0.000 1.227 18 P CA -0.288 62.504 63.100 -0.514 0.000 0.788 18 P CB 0.491 31.639 31.700 -0.921 0.000 0.926 19 Q N 0.525 120.272 119.800 -0.090 0.000 2.119 19 Q HA -0.202 4.131 4.340 -0.012 0.000 0.201 19 Q C 1.785 177.868 176.000 0.138 0.000 0.972 19 Q CA 1.509 57.337 55.803 0.041 0.000 0.847 19 Q CB -0.079 28.674 28.738 0.024 0.000 0.903 19 Q HN 0.530 nan 8.270 nan 0.000 0.433 20 E N 0.043 120.309 120.200 0.110 0.000 2.110 20 E HA -0.184 4.159 4.350 -0.012 0.000 0.193 20 E C 1.416 178.210 176.600 0.324 0.000 0.988 20 E CA 1.325 57.845 56.400 0.200 0.000 0.804 20 E CB -0.238 29.590 29.700 0.212 0.000 0.745 20 E HN 0.285 nan 8.360 nan 0.000 0.458 21 W N 0.620 121.948 121.300 0.047 0.000 2.418 21 W HA -0.017 4.658 4.660 0.025 0.000 0.292 21 W C 2.566 179.107 176.519 0.037 0.000 1.213 21 W CA 1.157 58.520 57.345 0.030 0.000 1.283 21 W CB -1.439 28.038 29.460 0.029 0.000 1.119 21 W HN 0.350 nan 8.180 nan 0.000 0.542 22 H N 0.894 120.090 119.070 0.209 0.000 2.256 22 H HA -0.136 4.412 4.556 -0.014 0.000 0.301 22 H C 1.324 176.696 175.328 0.072 0.000 1.062 22 H CA 2.208 58.317 56.048 0.101 0.000 1.283 22 H CB -0.403 29.383 29.762 0.040 0.000 1.379 22 H HN -0.072 nan 8.280 nan 0.000 0.493 23 D N 0.386 120.812 120.400 0.044 0.000 2.190 23 D HA -0.151 4.482 4.640 -0.012 0.000 0.200 23 D C 2.403 178.677 176.300 -0.043 0.000 0.992 23 D CA 0.764 54.748 54.000 -0.026 0.000 0.854 23 D CB -0.291 40.560 40.800 0.085 0.000 0.936 23 D HN 0.356 nan 8.370 nan 0.000 0.462 24 R N -0.009 120.499 120.500 0.013 0.000 2.080 24 R HA 0.075 4.408 4.340 -0.012 0.000 0.222 24 R C 2.471 178.757 176.300 -0.023 0.000 1.107 24 R CA 0.155 56.260 56.100 0.009 0.000 0.980 24 R CB -0.181 30.146 30.300 0.045 0.000 0.879 24 R HN 0.168 nan 8.270 nan 0.000 0.439 25 L N 0.488 121.696 121.223 -0.025 0.000 2.042 25 L HA -0.256 4.076 4.340 -0.012 0.000 0.210 25 L C 2.704 179.529 176.870 -0.075 0.000 1.076 25 L CA 1.305 56.118 54.840 -0.045 0.000 0.749 25 L CB -0.388 41.653 42.059 -0.030 0.000 0.893 25 L HN 0.254 nan 8.230 nan 0.000 0.432 26 M N -0.511 119.009 119.600 -0.133 0.000 2.108 26 M HA -0.274 4.199 4.480 -0.012 0.000 0.257 26 M C 2.202 178.460 176.300 -0.070 0.000 1.071 26 M CA 1.911 57.134 55.300 -0.129 0.000 1.093 26 M CB -0.780 31.706 32.600 -0.190 0.000 1.345 26 M HN 0.366 nan 8.290 nan 0.000 0.403 27 E N -0.385 119.783 120.200 -0.054 0.000 2.152 27 E HA -0.088 4.255 4.350 -0.012 0.000 0.192 27 E C 2.025 178.608 176.600 -0.028 0.000 0.983 27 E CA 0.842 57.222 56.400 -0.033 0.000 0.818 27 E CB -0.071 29.615 29.700 -0.022 0.000 0.758 27 E HN 0.539 nan 8.360 nan 0.000 0.467 28 I N 1.660 122.211 120.570 -0.031 0.000 2.179 28 I HA -0.279 3.884 4.170 -0.012 0.000 0.242 28 I C 2.667 178.769 176.117 -0.025 0.000 1.088 28 I CA 0.953 62.236 61.300 -0.027 0.000 1.357 28 I CB -0.395 37.586 38.000 -0.030 0.000 1.051 28 I HN 0.041 nan 8.210 nan 0.000 0.409 29 A N 0.893 123.694 122.820 -0.030 0.000 1.859 29 A HA -0.269 4.043 4.320 -0.012 0.000 0.218 29 A C 2.258 179.830 177.584 -0.021 0.000 1.209 29 A CA 1.840 53.861 52.037 -0.026 0.000 0.639 29 A CB -0.562 18.418 19.000 -0.032 0.000 0.835 29 A HN 0.215 nan 8.150 nan 0.000 0.450 30 K N -0.344 120.043 120.400 -0.023 0.000 2.286 30 K HA -0.183 4.129 4.320 -0.012 0.000 0.203 30 K C 1.745 178.337 176.600 -0.014 0.000 1.045 30 K CA 1.684 57.960 56.287 -0.017 0.000 0.935 30 K CB -0.264 32.226 32.500 -0.017 0.000 0.737 30 K HN 0.852 nan 8.250 nan 0.000 0.460 31 E N 0.579 120.770 120.200 -0.015 0.000 2.447 31 E HA -0.027 4.316 4.350 -0.012 0.000 0.195 31 E C 0.803 177.397 176.600 -0.011 0.000 1.028 31 E CA 0.291 56.683 56.400 -0.012 0.000 0.876 31 E CB 0.354 30.047 29.700 -0.012 0.000 0.885 31 E HN 0.118 nan 8.360 nan 0.000 0.500 32 K N 0.469 120.861 120.400 -0.012 0.000 2.358 32 K HA 0.123 4.435 4.320 -0.012 0.000 0.200 32 K C -0.040 176.555 176.600 -0.009 0.000 1.030 32 K CA -0.215 56.066 56.287 -0.011 0.000 1.097 32 K CB 0.313 32.806 32.500 -0.012 0.000 0.862 32 K HN -0.000 nan 8.250 nan 0.000 0.534 33 N N 1.791 120.485 118.700 -0.010 0.000 2.586 33 N HA -0.182 4.550 4.740 -0.012 0.000 0.282 33 N C -1.187 174.318 175.510 -0.009 0.000 1.171 33 N CA 0.908 53.953 53.050 -0.009 0.000 0.733 33 N CB -0.762 37.720 38.487 -0.007 0.000 0.910 33 N HN 0.211 nan 8.380 nan 0.000 0.548 34 L N -0.172 121.044 121.223 -0.011 0.000 2.409 34 L HA 0.487 4.819 4.340 -0.012 0.000 0.255 34 L C 0.928 177.790 176.870 -0.013 0.000 1.027 34 L CA -0.980 53.853 54.840 -0.011 0.000 0.834 34 L CB 1.747 43.799 42.059 -0.011 0.000 1.426 34 L HN 0.255 nan 8.230 nan 0.000 0.411 35 T N -1.477 113.071 114.554 -0.011 0.000 2.860 35 T HA 0.134 4.476 4.350 -0.012 0.000 0.299 35 T C 0.959 175.649 174.700 -0.017 0.000 1.045 35 T CA -0.503 61.590 62.100 -0.012 0.000 1.071 35 T CB 0.842 69.706 68.868 -0.007 0.000 0.985 35 T HN 0.527 nan 8.240 nan 0.000 0.537 36 L N 1.787 122.996 121.223 -0.023 0.000 2.043 36 L HA -0.127 4.205 4.340 -0.012 0.000 0.212 36 L C 2.493 179.353 176.870 -0.017 0.000 1.075 36 L CA 2.280 57.100 54.840 -0.034 0.000 0.752 36 L CB -1.554 40.478 42.059 -0.045 0.000 0.891 36 L HN 0.860 nan 8.230 nan 0.000 0.432 37 S N -0.387 115.309 115.700 -0.007 0.000 2.382 37 S HA -0.181 4.282 4.470 -0.012 0.000 0.228 37 S C 1.612 176.211 174.600 -0.001 0.000 1.027 37 S CA 1.187 59.387 58.200 -0.001 0.000 0.991 37 S CB -0.757 62.443 63.200 0.001 0.000 0.823 37 S HN 0.560 nan 8.310 nan 0.000 0.469 38 D N 1.608 122.005 120.400 -0.004 0.000 2.104 38 D HA -0.075 4.557 4.640 -0.012 0.000 0.194 38 D C 2.088 178.386 176.300 -0.005 0.000 0.994 38 D CA 0.989 54.986 54.000 -0.004 0.000 0.830 38 D CB -0.557 40.240 40.800 -0.006 0.000 0.959 38 D HN 0.261 nan 8.370 nan 0.000 0.452 39 V N 0.784 120.693 119.914 -0.009 0.000 2.490 39 V HA -0.247 3.866 4.120 -0.012 0.000 0.250 39 V C 2.614 178.703 176.094 -0.008 0.000 1.061 39 V CA 1.192 63.484 62.300 -0.012 0.000 1.064 39 V CB -0.382 31.428 31.823 -0.021 0.000 0.670 39 V HN 0.290 nan 8.190 nan 0.000 0.461 40 C N -0.893 118.406 119.300 -0.002 0.000 2.544 40 C HA -0.010 4.443 4.460 -0.012 0.000 0.280 40 C C 2.800 177.795 174.990 0.008 0.000 1.295 40 C CA 0.261 59.281 59.018 0.004 0.000 1.702 40 C CB -0.917 26.831 27.740 0.013 0.000 2.090 40 C HN 0.482 nan 8.230 nan 0.000 0.493 41 R N 1.261 121.766 120.500 0.009 0.000 2.159 41 R HA -0.249 4.083 4.340 -0.012 0.000 0.252 41 R C 1.936 178.244 176.300 0.015 0.000 1.144 41 R CA 2.219 58.326 56.100 0.012 0.000 0.961 41 R CB -0.609 29.696 30.300 0.008 0.000 0.877 41 R HN 0.716 nan 8.270 nan 0.000 0.444 42 L N -3.386 117.843 121.223 0.010 0.000 2.307 42 L HA 0.313 4.645 4.340 -0.012 0.000 0.211 42 L C 2.356 179.236 176.870 0.018 0.000 1.099 42 L CA 1.163 56.010 54.840 0.013 0.000 0.816 42 L CB -0.438 41.625 42.059 0.006 0.000 0.952 42 L HN -0.056 nan 8.230 nan 0.000 0.455 43 A N 1.369 124.193 122.820 0.008 0.000 1.903 43 A HA -0.199 4.113 4.320 -0.012 0.000 0.219 43 A C 2.314 179.923 177.584 0.042 0.000 1.191 43 A CA 2.472 54.511 52.037 0.003 0.000 0.638 43 A CB -0.893 18.092 19.000 -0.025 0.000 0.823 43 A HN 0.510 nan 8.150 nan 0.000 0.451 44 I N -1.109 119.491 120.570 0.050 0.000 2.193 44 I HA -0.204 3.959 4.170 -0.012 0.000 0.240 44 I C 2.549 178.733 176.117 0.112 0.000 1.084 44 I CA 1.796 63.156 61.300 0.100 0.000 1.365 44 I CB -0.224 37.813 38.000 0.062 0.000 1.064 44 I HN 0.315 nan 8.210 nan 0.000 0.410 45 K N 1.552 121.987 120.400 0.059 0.000 2.063 45 K HA -0.208 4.104 4.320 -0.012 0.000 0.208 45 K C 1.847 178.468 176.600 0.035 0.000 1.048 45 K CA 1.719 58.027 56.287 0.035 0.000 0.928 45 K CB -0.192 32.320 32.500 0.020 0.000 0.713 45 K HN 0.294 nan 8.250 nan 0.000 0.442 46 E N -1.104 119.127 120.200 0.053 0.000 2.051 46 E HA -0.217 4.126 4.350 -0.012 0.000 0.192 46 E C 1.900 178.549 176.600 0.082 0.000 0.991 46 E CA 1.373 57.805 56.400 0.054 0.000 0.799 46 E CB -0.363 29.369 29.700 0.053 0.000 0.748 46 E HN 0.395 nan 8.360 nan 0.000 0.449 47 Y N 1.452 121.740 120.300 -0.020 0.000 2.165 47 Y HA -0.217 4.305 4.550 -0.048 0.000 0.286 47 Y C 1.854 177.720 175.900 -0.056 0.000 1.155 47 Y CA 1.450 59.531 58.100 -0.033 0.000 1.164 47 Y CB -0.250 38.169 38.460 -0.070 0.000 0.978 47 Y HN -0.042 nan 8.280 nan 0.000 0.513 48 L N -0.334 120.776 121.223 -0.189 0.000 2.156 48 L HA -0.158 4.175 4.340 -0.012 0.000 0.208 48 L C 2.039 178.826 176.870 -0.139 0.000 1.095 48 L CA 1.115 55.788 54.840 -0.278 0.000 0.770 48 L CB -0.558 41.431 42.059 -0.118 0.000 0.914 48 L HN 0.156 nan 8.230 nan 0.000 0.439 49 D N 0.372 120.735 120.400 -0.061 0.000 2.084 49 D HA -0.146 4.486 4.640 -0.012 0.000 0.194 49 D C 1.295 177.588 176.300 -0.011 0.000 0.990 49 D CA 1.119 55.105 54.000 -0.023 0.000 0.826 49 D CB -0.453 40.345 40.800 -0.004 0.000 0.971 49 D HN 0.249 nan 8.370 nan 0.000 0.453 50 N N 0.794 119.496 118.700 0.004 0.000 2.586 50 N HA -0.089 4.644 4.740 -0.012 0.000 0.206 50 N C -0.091 175.479 175.510 0.101 0.000 1.377 50 N CA 0.380 53.453 53.050 0.039 0.000 0.871 50 N CB -0.631 37.902 38.487 0.076 0.000 1.107 50 N HN 0.473 nan 8.380 nan 0.000 0.462 51 H N -0.280 118.682 119.070 -0.180 0.000 2.591 51 H HA 0.170 4.726 4.556 -0.001 0.000 0.241 51 H C 0.282 175.547 175.328 -0.105 0.000 1.292 51 H CA 0.113 56.061 56.048 -0.167 0.000 1.022 51 H CB -0.022 29.585 29.762 -0.259 0.000 1.875 51 H HN 0.362 nan 8.280 nan 0.000 0.570 52 D N 0.000 120.395 120.400 -0.008 0.000 6.856 52 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 52 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 52 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 52 D HN 0.000 nan 8.370 nan 0.000 0.683