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 3fga_1_D DATA FIRST_RESID 50 DATA SEQUENCE PSTLLKNYQD NNKMLVLALE NEKSKVKEAQ DIILQLRKEC YYLTCQL 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 50 P HA 0.000 nan 4.420 nan 0.000 0.216 50 P C 0.000 177.318 177.300 0.030 0.000 1.155 50 P CA 0.000 63.115 63.100 0.025 0.000 0.800 50 P CB 0.000 31.710 31.700 0.017 0.000 0.726 51 S N 0.204 115.919 115.700 0.025 0.000 2.325 51 S HA -0.105 4.365 4.470 0.000 0.000 0.213 51 S C 1.777 176.398 174.600 0.036 0.000 1.031 51 S CA 2.368 60.584 58.200 0.026 0.000 0.984 51 S CB -0.888 62.323 63.200 0.018 0.000 0.939 51 S HN 0.316 nan 8.310 nan 0.000 0.438 52 T N 3.564 118.136 114.554 0.030 0.000 2.760 52 T HA -0.117 4.233 4.350 0.000 0.000 0.269 52 T C 1.790 176.518 174.700 0.046 0.000 1.047 52 T CA 1.259 63.377 62.100 0.030 0.000 1.139 52 T CB -0.607 68.271 68.868 0.017 0.000 0.855 52 T HN 0.272 nan 8.240 nan 0.000 0.471 53 L N 0.301 121.562 121.223 0.064 0.000 1.989 53 L HA -0.046 4.294 4.340 0.000 0.000 0.211 53 L C 2.459 179.459 176.870 0.217 0.000 1.071 53 L CA 1.765 56.673 54.840 0.114 0.000 0.749 53 L CB -0.760 41.374 42.059 0.126 0.000 0.890 53 L HN 0.317 nan 8.230 nan 0.000 0.431 54 L N 0.287 121.609 121.223 0.166 0.000 2.017 54 L HA -0.273 4.067 4.340 0.000 0.000 0.208 54 L C 2.660 179.614 176.870 0.141 0.000 1.073 54 L CA 1.786 56.718 54.840 0.154 0.000 0.745 54 L CB -0.345 41.750 42.059 0.060 0.000 0.894 54 L HN 0.198 nan 8.230 nan 0.000 0.432 55 K N 0.183 120.635 120.400 0.086 0.000 2.160 55 K HA -0.228 4.092 4.320 0.000 0.000 0.206 55 K C 1.578 178.212 176.600 0.058 0.000 1.047 55 K CA 2.144 58.467 56.287 0.060 0.000 0.930 55 K CB -0.370 32.152 32.500 0.037 0.000 0.720 55 K HN 0.493 nan 8.250 nan 0.000 0.450 56 N N -1.347 117.387 118.700 0.056 0.000 2.092 56 N HA -0.099 4.641 4.740 0.000 0.000 0.189 56 N C 1.510 177.019 175.510 -0.002 0.000 1.040 56 N CA 1.268 54.316 53.050 -0.004 0.000 0.845 56 N CB -0.277 38.169 38.487 -0.069 0.000 1.017 56 N HN 0.133 nan 8.380 nan 0.000 0.426 57 Y N 1.563 121.863 120.300 0.000 0.000 2.219 57 Y HA -0.316 4.234 4.550 0.000 0.000 0.283 57 Y C 2.650 178.550 175.900 -0.000 0.000 1.191 57 Y CA 1.424 59.524 58.100 -0.000 0.000 1.199 57 Y CB -0.163 38.297 38.460 -0.000 0.000 0.972 57 Y HN 0.231 nan 8.280 nan 0.000 0.527 58 Q N 0.025 119.921 119.800 0.159 0.000 1.990 58 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 58 Q C 1.780 177.814 176.000 0.056 0.000 0.980 58 Q CA 1.809 57.665 55.803 0.089 0.000 0.832 58 Q CB -0.014 28.762 28.738 0.064 0.000 0.897 58 Q HN 0.416 nan 8.270 nan 0.000 0.427 59 D N 0.128 120.550 120.400 0.037 0.000 2.117 59 D HA -0.146 4.494 4.640 0.000 0.000 0.197 59 D C 1.526 177.833 176.300 0.011 0.000 0.987 59 D CA 0.827 54.837 54.000 0.017 0.000 0.829 59 D CB -0.527 40.277 40.800 0.006 0.000 0.961 59 D HN 0.185 nan 8.370 nan 0.000 0.460 60 N N 0.658 119.361 118.700 0.004 0.000 2.334 60 N HA -0.114 4.626 4.740 0.000 0.000 0.187 60 N C 1.152 176.674 175.510 0.020 0.000 1.016 60 N CA 0.642 53.688 53.050 -0.007 0.000 0.879 60 N CB -0.092 38.364 38.487 -0.051 0.000 0.965 60 N HN 0.181 nan 8.380 nan 0.000 0.438 61 N N -0.157 118.567 118.700 0.041 0.000 2.436 61 N HA 0.030 4.770 4.740 0.000 0.000 0.178 61 N C 1.462 176.988 175.510 0.027 0.000 1.026 61 N CA 0.348 53.424 53.050 0.043 0.000 0.880 61 N CB -0.098 38.426 38.487 0.061 0.000 1.061 61 N HN 0.002 nan 8.380 nan 0.000 0.434 62 K N 0.576 120.990 120.400 0.023 0.000 2.089 62 K HA -0.117 4.203 4.320 0.000 0.000 0.210 62 K C 1.665 178.272 176.600 0.011 0.000 1.048 62 K CA 1.065 57.362 56.287 0.015 0.000 0.926 62 K CB -0.235 32.273 32.500 0.013 0.000 0.714 62 K HN 0.120 nan 8.250 nan 0.000 0.448 63 M N 0.622 120.228 119.600 0.010 0.000 2.082 63 M HA -0.140 4.340 4.480 0.000 0.000 0.258 63 M C 2.260 178.563 176.300 0.006 0.000 1.071 63 M CA 1.497 56.800 55.300 0.005 0.000 1.103 63 M CB -0.903 31.696 32.600 -0.001 0.000 1.307 63 M HN 0.061 nan 8.290 nan 0.000 0.409 64 L N -1.613 119.616 121.223 0.009 0.000 2.056 64 L HA -0.168 4.172 4.340 0.000 0.000 0.207 64 L C 2.315 179.191 176.870 0.010 0.000 1.078 64 L CA 0.526 55.372 54.840 0.010 0.000 0.749 64 L CB -0.696 41.372 42.059 0.015 0.000 0.901 64 L HN 0.080 nan 8.230 nan 0.000 0.433 65 V N 0.208 120.130 119.914 0.013 0.000 2.261 65 V HA -0.307 3.814 4.120 0.000 0.000 0.246 65 V C 2.448 178.547 176.094 0.008 0.000 1.047 65 V CA 1.768 64.074 62.300 0.011 0.000 1.015 65 V CB -0.412 31.418 31.823 0.012 0.000 0.642 65 V HN 0.328 nan 8.190 nan 0.000 0.446 66 L N -0.045 121.183 121.223 0.007 0.000 2.051 66 L HA -0.272 4.068 4.340 0.000 0.000 0.214 66 L C 2.681 179.554 176.870 0.004 0.000 1.076 66 L CA 1.826 56.669 54.840 0.005 0.000 0.758 66 L CB -0.813 41.249 42.059 0.005 0.000 0.890 66 L HN 0.420 nan 8.230 nan 0.000 0.433 67 A N -0.285 122.538 122.820 0.004 0.000 1.873 67 A HA -0.184 4.136 4.320 0.000 0.000 0.215 67 A C 2.294 179.880 177.584 0.004 0.000 1.186 67 A CA 1.246 53.285 52.037 0.003 0.000 0.616 67 A CB -0.709 18.293 19.000 0.003 0.000 0.823 67 A HN 0.363 nan 8.150 nan 0.000 0.442 68 L N -0.630 120.596 121.223 0.005 0.000 2.013 68 L HA -0.245 4.096 4.340 0.000 0.000 0.212 68 L C 2.659 179.531 176.870 0.004 0.000 1.073 68 L CA 2.411 57.254 54.840 0.005 0.000 0.753 68 L CB -0.277 41.786 42.059 0.006 0.000 0.890 68 L HN 0.490 nan 8.230 nan 0.000 0.432 69 E N 0.217 120.420 120.200 0.004 0.000 2.150 69 E HA -0.245 4.105 4.350 0.000 0.000 0.193 69 E C 1.746 178.348 176.600 0.003 0.000 0.985 69 E CA 1.538 57.940 56.400 0.004 0.000 0.814 69 E CB -0.175 29.527 29.700 0.004 0.000 0.752 69 E HN 0.475 nan 8.360 nan 0.000 0.466 70 N N 0.026 118.728 118.700 0.003 0.000 2.142 70 N HA -0.139 4.601 4.740 0.000 0.000 0.186 70 N C 1.545 177.057 175.510 0.002 0.000 1.023 70 N CA 1.436 54.487 53.050 0.002 0.000 0.852 70 N CB 0.007 38.495 38.487 0.002 0.000 0.998 70 N HN 0.051 nan 8.380 nan 0.000 0.424 71 E N 0.639 120.840 120.200 0.002 0.000 2.077 71 E HA -0.145 4.205 4.350 0.000 0.000 0.193 71 E C 1.821 178.423 176.600 0.002 0.000 0.989 71 E CA 0.855 57.257 56.400 0.002 0.000 0.800 71 E CB -0.178 29.523 29.700 0.002 0.000 0.746 71 E HN 0.470 nan 8.360 nan 0.000 0.452 72 K N 0.564 120.965 120.400 0.002 0.000 2.063 72 K HA -0.095 4.225 4.320 0.000 0.000 0.208 72 K C 2.382 178.983 176.600 0.002 0.000 1.048 72 K CA 1.223 57.511 56.287 0.002 0.000 0.928 72 K CB -0.209 32.292 32.500 0.002 0.000 0.713 72 K HN -0.077 nan 8.250 nan 0.000 0.442 73 S N 0.635 116.336 115.700 0.002 0.000 2.387 73 S HA -0.184 4.286 4.470 0.000 0.000 0.230 73 S C 1.825 176.426 174.600 0.002 0.000 1.035 73 S CA 1.592 59.793 58.200 0.002 0.000 1.014 73 S CB -0.030 63.171 63.200 0.002 0.000 0.836 73 S HN 0.160 nan 8.310 nan 0.000 0.466 74 K N 0.169 120.571 120.400 0.002 0.000 2.167 74 K HA 0.126 4.446 4.320 0.000 0.000 0.203 74 K C 1.726 178.327 176.600 0.002 0.000 1.052 74 K CA 0.706 56.994 56.287 0.002 0.000 0.956 74 K CB -0.038 32.463 32.500 0.002 0.000 0.735 74 K HN 0.205 nan 8.250 nan 0.000 0.451 75 V N 1.250 121.165 119.914 0.002 0.000 2.515 75 V HA -0.175 3.945 4.120 0.000 0.000 0.250 75 V C 2.295 178.389 176.094 0.002 0.000 1.058 75 V CA 1.403 63.704 62.300 0.002 0.000 1.064 75 V CB -0.338 31.486 31.823 0.002 0.000 0.675 75 V HN 0.267 nan 8.190 nan 0.000 0.461 76 K N 0.263 120.664 120.400 0.001 0.000 2.103 76 K HA -0.129 4.191 4.320 0.000 0.000 0.204 76 K C 2.078 178.679 176.600 0.002 0.000 1.052 76 K CA 1.328 57.616 56.287 0.001 0.000 0.945 76 K CB -0.005 32.496 32.500 0.001 0.000 0.722 76 K HN 0.577 nan 8.250 nan 0.000 0.443 77 E N -0.070 120.132 120.200 0.002 0.000 2.106 77 E HA -0.117 4.233 4.350 0.000 0.000 0.192 77 E C 1.885 178.486 176.600 0.003 0.000 0.984 77 E CA 0.864 57.265 56.400 0.002 0.000 0.806 77 E CB -0.008 29.694 29.700 0.002 0.000 0.750 77 E HN 0.294 nan 8.360 nan 0.000 0.458 78 A N 1.051 123.873 122.820 0.003 0.000 1.930 78 A HA -0.224 4.096 4.320 0.000 0.000 0.217 78 A C 2.045 179.631 177.584 0.003 0.000 1.175 78 A CA 1.224 53.263 52.037 0.003 0.000 0.627 78 A CB -0.343 18.658 19.000 0.003 0.000 0.815 78 A HN 0.112 nan 8.150 nan 0.000 0.443 79 Q N -0.289 119.513 119.800 0.002 0.000 2.170 79 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 79 Q C 1.238 177.239 176.000 0.002 0.000 0.976 79 Q CA 1.737 57.541 55.803 0.002 0.000 0.858 79 Q CB -0.064 28.674 28.738 0.001 0.000 0.907 79 Q HN 0.613 nan 8.270 nan 0.000 0.433 80 D N -0.309 120.093 120.400 0.003 0.000 2.149 80 D HA -0.111 4.529 4.640 0.000 0.000 0.201 80 D C 1.687 177.990 176.300 0.005 0.000 0.972 80 D CA 0.720 54.722 54.000 0.004 0.000 0.835 80 D CB 0.003 40.805 40.800 0.003 0.000 0.966 80 D HN 0.230 nan 8.370 nan 0.000 0.476 81 I N 0.978 121.551 120.570 0.005 0.000 2.179 81 I HA -0.208 3.962 4.170 0.000 0.000 0.242 81 I C 2.516 178.638 176.117 0.008 0.000 1.088 81 I CA 0.873 62.177 61.300 0.007 0.000 1.357 81 I CB -0.931 37.073 38.000 0.006 0.000 1.051 81 I HN 0.036 nan 8.210 nan 0.000 0.409 82 I N 0.386 120.960 120.570 0.007 0.000 2.226 82 I HA -0.289 3.881 4.170 0.000 0.000 0.245 82 I C 2.651 178.773 176.117 0.009 0.000 1.100 82 I CA 1.011 62.315 61.300 0.008 0.000 1.374 82 I CB -0.257 37.746 38.000 0.005 0.000 1.057 82 I HN 0.245 nan 8.210 nan 0.000 0.413 83 L N 0.490 121.716 121.223 0.007 0.000 2.027 83 L HA -0.222 4.118 4.340 0.000 0.000 0.206 83 L C 2.692 179.570 176.870 0.013 0.000 1.074 83 L CA 1.844 56.688 54.840 0.006 0.000 0.745 83 L CB -0.664 41.396 42.059 0.002 0.000 0.898 83 L HN 0.330 nan 8.230 nan 0.000 0.433 84 Q N -0.003 119.806 119.800 0.014 0.000 2.061 84 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 84 Q C 2.298 178.314 176.000 0.026 0.000 0.984 84 Q CA 1.573 57.388 55.803 0.020 0.000 0.846 84 Q CB -0.561 28.187 28.738 0.016 0.000 0.902 84 Q HN 0.517 nan 8.270 nan 0.000 0.421 85 L N 0.194 121.430 121.223 0.022 0.000 2.056 85 L HA -0.153 4.187 4.340 0.000 0.000 0.207 85 L C 2.613 179.504 176.870 0.035 0.000 1.078 85 L CA 0.922 55.776 54.840 0.025 0.000 0.749 85 L CB -0.315 41.755 42.059 0.018 0.000 0.901 85 L HN 0.143 nan 8.230 nan 0.000 0.433 86 R N 0.336 120.856 120.500 0.033 0.000 2.083 86 R HA -0.230 4.110 4.340 0.000 0.000 0.237 86 R C 2.237 178.581 176.300 0.073 0.000 1.137 86 R CA 1.528 57.653 56.100 0.041 0.000 0.951 86 R CB -0.512 29.800 30.300 0.020 0.000 0.851 86 R HN 0.363 nan 8.270 nan 0.000 0.434 87 K N 0.999 121.440 120.400 0.069 0.000 2.103 87 K HA -0.178 4.142 4.320 0.000 0.000 0.207 87 K C 1.968 178.650 176.600 0.137 0.000 1.048 87 K CA 1.479 57.835 56.287 0.115 0.000 0.930 87 K CB 0.005 32.551 32.500 0.078 0.000 0.716 87 K HN 0.168 nan 8.250 nan 0.000 0.444 88 E N 0.003 120.251 120.200 0.079 0.000 2.072 88 E HA -0.157 4.193 4.350 0.000 0.000 0.190 88 E C 2.035 178.663 176.600 0.048 0.000 0.982 88 E CA 1.158 57.589 56.400 0.052 0.000 0.803 88 E CB -0.013 29.706 29.700 0.030 0.000 0.755 88 E HN 0.434 nan 8.360 nan 0.000 0.453 89 C N 0.507 119.843 119.300 0.061 0.000 2.403 89 C HA -0.185 4.275 4.460 0.000 0.000 0.277 89 C C 2.518 177.555 174.990 0.078 0.000 1.248 89 C CA 1.007 60.059 59.018 0.057 0.000 1.762 89 C CB -1.244 26.533 27.740 0.062 0.000 2.014 89 C HN 0.572 nan 8.230 nan 0.000 0.486 90 Y N 0.498 120.798 120.300 0.000 0.000 2.109 90 Y HA -0.189 4.361 4.550 0.000 0.000 0.285 90 Y C 2.845 178.745 175.900 0.000 0.000 1.131 90 Y CA 2.262 60.362 58.100 0.000 0.000 1.121 90 Y CB -1.306 37.154 38.460 0.000 0.000 0.987 90 Y HN 0.479 nan 8.280 nan 0.000 0.495 91 Y N 0.310 120.471 120.300 -0.231 0.000 2.193 91 Y HA -0.155 4.395 4.550 0.000 0.000 0.285 91 Y C 2.467 178.238 175.900 -0.215 0.000 1.166 91 Y CA 2.140 60.060 58.100 -0.301 0.000 1.181 91 Y CB -1.169 37.234 38.460 -0.094 0.000 0.976 91 Y HN 0.380 nan 8.280 nan 0.000 0.520 92 L N -0.912 120.239 121.223 -0.120 0.000 2.179 92 L HA -0.135 4.205 4.340 0.000 0.000 0.208 92 L C 2.757 179.576 176.870 -0.085 0.000 1.096 92 L CA 1.720 56.512 54.840 -0.080 0.000 0.779 92 L CB -0.463 41.573 42.059 -0.037 0.000 0.922 92 L HN 0.540 nan 8.230 nan 0.000 0.443 93 T N -1.773 112.725 114.554 -0.093 0.000 3.023 93 T HA -0.144 4.206 4.350 0.000 0.000 0.266 93 T C 1.925 176.562 174.700 -0.106 0.000 1.093 93 T CA 0.872 62.931 62.100 -0.069 0.000 1.129 93 T CB -0.228 68.629 68.868 -0.018 0.000 0.899 93 T HN 0.387 nan 8.240 nan 0.000 0.491 94 C N 1.371 120.547 119.300 -0.206 0.000 2.419 94 C HA 0.069 4.529 4.460 0.000 0.000 0.281 94 C C 2.104 177.019 174.990 -0.125 0.000 1.336 94 C CA 0.616 59.505 59.018 -0.215 0.000 1.770 94 C CB -0.928 26.594 27.740 -0.364 0.000 1.929 94 C HN 0.658 nan 8.230 nan 0.000 0.509 95 Q N -0.190 119.547 119.800 -0.105 0.000 2.201 95 Q HA 0.349 4.689 4.340 0.000 0.000 0.236 95 Q C 0.052 176.023 176.000 -0.048 0.000 0.857 95 Q CA -0.097 55.664 55.803 -0.069 0.000 1.025 95 Q CB 0.339 29.039 28.738 -0.064 0.000 1.124 95 Q HN 0.625 nan 8.270 nan 0.000 0.473 96 L N 0.000 121.196 121.223 -0.045 0.000 0.000 96 L HA 0.000 4.340 4.340 0.000 0.000 0.000 96 L CA 0.000 54.822 54.840 -0.029 0.000 0.000 96 L CB 0.000 42.044 42.059 -0.025 0.000 0.000 96 L HN 0.000 nan 8.230 nan 0.000 0.000