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 3ld0_1_T DATA FIRST_RESID 101 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 101 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 101 M C 0.000 176.299 176.300 -0.001 0.000 1.140 101 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 101 M CB 0.000 32.601 32.600 0.001 0.000 1.302 102 V N 1.078 120.991 119.914 -0.002 0.000 2.380 102 V HA -0.081 4.039 4.120 -0.000 0.000 0.251 102 V C 0.975 177.067 176.094 -0.003 0.000 1.063 102 V CA 1.756 64.054 62.300 -0.004 0.000 1.055 102 V CB -0.496 31.323 31.823 -0.006 0.000 0.657 102 V HN 0.649 8.839 8.190 -0.000 0.000 0.455 103 I N -0.082 120.487 120.570 -0.001 0.000 2.476 103 I HA 0.579 4.748 4.170 -0.000 0.000 0.281 103 I C -0.108 176.011 176.117 0.004 0.000 1.040 103 I CA -0.314 60.987 61.300 0.001 0.000 1.094 103 I CB 1.436 39.437 38.000 0.002 0.000 1.219 103 I HN 0.104 8.314 8.210 -0.000 0.000 0.450 104 A N 3.973 126.795 122.820 0.004 0.000 2.269 104 A HA 0.524 4.844 4.320 -0.000 0.000 0.319 104 A C 1.171 178.759 177.584 0.006 0.000 1.110 104 A CA -0.285 51.754 52.037 0.004 0.000 0.847 104 A CB 0.722 19.724 19.000 0.003 0.000 1.161 104 A HN 0.704 8.854 8.150 -0.000 0.000 0.497 105 T N 0.895 115.453 114.554 0.007 0.000 2.737 105 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 105 T C 1.421 176.126 174.700 0.008 0.000 1.040 105 T CA 2.117 64.222 62.100 0.008 0.000 1.142 105 T CB -0.401 68.471 68.868 0.008 0.000 0.861 105 T HN 0.881 9.121 8.240 -0.000 0.000 0.456 106 D N 1.437 121.841 120.400 0.006 0.000 2.264 106 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 106 D C 1.285 177.589 176.300 0.005 0.000 0.966 106 D CA 0.854 54.857 54.000 0.005 0.000 0.864 106 D CB -0.429 40.373 40.800 0.004 0.000 0.933 106 D HN 0.272 8.642 8.370 -0.000 0.000 0.499 107 D N -0.142 120.262 120.400 0.005 0.000 2.347 107 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 107 D C 2.033 178.338 176.300 0.008 0.000 0.985 107 D CA 0.238 54.242 54.000 0.005 0.000 0.879 107 D CB 0.428 41.230 40.800 0.003 0.000 0.919 107 D HN 0.349 8.719 8.370 -0.000 0.000 0.526 108 L N -0.016 121.213 121.223 0.011 0.000 2.425 108 L HA 0.192 4.532 4.340 -0.000 0.000 0.215 108 L C 0.802 177.681 176.870 0.015 0.000 1.065 108 L CA 0.264 55.114 54.840 0.015 0.000 0.842 108 L CB 0.280 42.349 42.059 0.018 0.000 1.033 108 L HN -0.039 8.191 8.230 -0.000 0.000 0.474 109 E N -0.367 119.840 120.200 0.012 0.000 2.412 109 E HA 0.485 4.835 4.350 -0.000 0.000 0.279 109 E C -1.143 175.462 176.600 0.009 0.000 0.984 109 E CA -0.801 55.606 56.400 0.012 0.000 0.788 109 E CB 2.164 31.872 29.700 0.013 0.000 1.277 109 E HN -0.078 8.282 8.360 -0.000 0.000 0.455 110 T N -1.413 113.147 114.554 0.008 0.000 2.909 110 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 110 T C -0.161 174.543 174.700 0.007 0.000 1.073 110 T CA -0.728 61.376 62.100 0.007 0.000 0.999 110 T CB 1.420 70.291 68.868 0.006 0.000 1.098 110 T HN 0.378 8.618 8.240 -0.000 0.000 0.477 111 T N 2.026 116.584 114.554 0.006 0.000 2.891 111 T HA 0.066 4.416 4.350 -0.000 0.000 0.296 111 T C 0.859 175.562 174.700 0.005 0.000 1.025 111 T CA -0.125 61.978 62.100 0.005 0.000 1.149 111 T CB -0.415 68.456 68.868 0.004 0.000 1.007 111 T HN 0.997 9.237 8.240 -0.000 0.000 0.528 112 C N 8.419 127.722 119.300 0.006 0.000 2.648 112 C HA 0.218 4.678 4.460 -0.000 0.000 0.415 112 C C -0.354 174.639 174.990 0.005 0.000 1.366 112 C CA -1.813 57.208 59.018 0.005 0.000 1.756 112 C CB 0.003 27.747 27.740 0.006 0.000 2.549 112 C HN 0.695 8.925 8.230 -0.000 0.000 0.597 113 P HA -0.134 4.286 4.420 -0.000 0.000 0.217 113 P C 1.366 178.668 177.300 0.003 0.000 1.151 113 P CA 1.508 64.610 63.100 0.004 0.000 0.828 113 P CB -0.219 31.483 31.700 0.003 0.000 0.788 114 N N 0.337 119.039 118.700 0.004 0.000 2.120 114 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 114 N C 1.317 176.829 175.510 0.003 0.000 1.024 114 N CA 2.007 55.059 53.050 0.004 0.000 0.852 114 N CB -0.025 38.464 38.487 0.004 0.000 1.003 114 N HN 0.220 8.600 8.380 -0.000 0.000 0.424 115 C N -1.339 117.963 119.300 0.004 0.000 3.336 115 C HA 0.463 4.923 4.460 -0.000 0.000 0.291 115 C C 0.441 175.433 174.990 0.003 0.000 1.363 115 C CA -0.622 58.398 59.018 0.004 0.000 1.737 115 C CB -0.705 27.037 27.740 0.004 0.000 2.274 115 C HN 0.374 8.604 8.230 -0.000 0.000 0.663 116 N N 1.262 119.964 118.700 0.003 0.000 2.741 116 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 116 N C 1.108 176.620 175.510 0.004 0.000 1.112 116 N CA 2.000 55.052 53.050 0.003 0.000 0.750 116 N CB -1.638 36.851 38.487 0.003 0.000 1.119 116 N HN 1.513 9.893 8.380 -0.000 0.000 0.561 117 G N -2.011 106.791 108.800 0.004 0.000 2.194 117 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.236 117 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.236 117 G C 0.985 175.887 174.900 0.004 0.000 0.987 117 G CA 1.229 46.331 45.100 0.004 0.000 0.635 117 G HN 1.086 9.376 8.290 -0.000 0.000 0.520 118 S N 0.097 115.799 115.700 0.004 0.000 2.423 118 S HA 0.319 4.789 4.470 -0.000 0.000 0.231 118 S C 2.538 177.140 174.600 0.004 0.000 1.014 118 S CA 1.777 59.979 58.200 0.004 0.000 0.965 118 S CB -0.303 62.899 63.200 0.003 0.000 0.785 118 S HN 2.440 10.750 8.310 -0.000 0.000 0.495 119 G N 1.112 109.915 108.800 0.004 0.000 2.162 119 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 119 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 119 G C 0.057 174.960 174.900 0.004 0.000 0.976 119 G CA 0.246 45.349 45.100 0.005 0.000 0.655 119 G HN 0.570 8.860 8.290 -0.000 0.000 0.533 120 R N -0.022 120.481 120.500 0.004 0.000 2.740 120 R HA 0.669 5.009 4.340 -0.000 0.000 0.282 120 R C -0.450 175.852 176.300 0.003 0.000 0.969 120 R CA -0.804 55.298 56.100 0.003 0.000 0.918 120 R CB 1.683 31.985 30.300 0.003 0.000 1.175 120 R HN 0.415 8.685 8.270 -0.000 0.000 0.464 121 E N 1.996 122.198 120.200 0.003 0.000 3.626 121 E HA 0.096 4.446 4.350 -0.000 0.000 0.245 121 E C -0.778 175.824 176.600 0.003 0.000 1.236 121 E CA -0.254 56.148 56.400 0.003 0.000 1.072 121 E CB 0.532 30.234 29.700 0.003 0.000 1.309 121 E HN 0.299 8.659 8.360 -0.000 0.000 0.400 122 E N 2.121 122.322 120.200 0.002 0.000 2.696 122 E HA -0.092 4.258 4.350 -0.000 0.000 0.270 122 E C -1.634 174.967 176.600 0.002 0.000 0.958 122 E CA -0.240 56.161 56.400 0.002 0.000 0.964 122 E CB 0.349 30.050 29.700 0.002 0.000 0.948 122 E HN 0.439 8.799 8.360 -0.000 0.000 0.472 123 P HA 0.195 4.615 4.420 -0.000 0.000 0.243 123 P C -0.404 176.897 177.300 0.002 0.000 1.672 123 P CA 0.163 63.264 63.100 0.002 0.000 1.000 123 P CB 0.674 32.375 31.700 0.002 0.000 1.562 124 E N 1.164 121.366 120.200 0.002 0.000 2.336 124 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 124 E C -2.777 173.825 176.600 0.003 0.000 0.906 124 E CA -2.526 53.876 56.400 0.003 0.000 0.781 124 E CB 1.674 31.376 29.700 0.003 0.000 1.261 124 E HN 0.045 8.405 8.360 -0.000 0.000 0.436 125 P HA -0.038 4.382 4.420 -0.000 0.000 0.266 125 P C 0.324 177.626 177.300 0.004 0.000 1.195 125 P CA -0.162 62.940 63.100 0.004 0.000 0.768 125 P CB 0.402 32.104 31.700 0.004 0.000 0.838 126 C N 6.307 125.609 119.300 0.004 0.000 2.592 126 C HA 0.052 4.512 4.460 -0.000 0.000 0.408 126 C C -0.820 174.173 174.990 0.005 0.000 1.436 126 C CA -1.050 57.971 59.018 0.005 0.000 1.595 126 C CB -1.232 26.511 27.740 0.005 0.000 2.487 126 C HN 0.471 8.701 8.230 -0.000 0.000 0.610 127 P HA -0.095 4.325 4.420 -0.000 0.000 0.220 127 P C 1.410 178.713 177.300 0.006 0.000 1.148 127 P CA 1.337 64.440 63.100 0.005 0.000 0.803 127 P CB -0.001 31.702 31.700 0.005 0.000 0.782 128 K N -0.106 120.298 120.400 0.006 0.000 2.116 128 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 128 K C 1.075 177.680 176.600 0.008 0.000 1.052 128 K CA 1.501 57.792 56.287 0.007 0.000 0.952 128 K CB -0.104 32.400 32.500 0.006 0.000 0.729 128 K HN 0.243 8.493 8.250 -0.000 0.000 0.446 129 C N -0.143 119.162 119.300 0.008 0.000 2.994 129 C HA 0.408 4.868 4.460 -0.000 0.000 0.284 129 C C 0.725 175.720 174.990 0.009 0.000 1.404 129 C CA -0.937 58.086 59.018 0.009 0.000 1.775 129 C CB -0.980 26.765 27.740 0.008 0.000 2.458 129 C HN 0.567 8.797 8.230 -0.000 0.000 0.593 130 L N 1.564 122.792 121.223 0.008 0.000 3.858 130 L HA -0.095 4.245 4.340 -0.000 0.000 0.425 130 L C 1.236 178.110 176.870 0.007 0.000 1.177 130 L CA 1.583 56.428 54.840 0.008 0.000 0.943 130 L CB -1.427 40.637 42.059 0.009 0.000 1.861 130 L HN 1.499 9.729 8.230 -0.000 0.000 0.985 131 G N -1.634 107.170 108.800 0.006 0.000 2.157 131 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.248 131 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.248 131 G C 0.967 175.871 174.900 0.006 0.000 0.979 131 G CA 0.442 45.545 45.100 0.006 0.000 0.650 131 G HN 0.558 8.848 8.290 -0.000 0.000 0.529 132 K N 0.013 120.417 120.400 0.007 0.000 2.379 132 K HA 0.359 4.679 4.320 -0.000 0.000 0.194 132 K C 2.006 178.610 176.600 0.007 0.000 1.031 132 K CA 0.579 56.871 56.287 0.007 0.000 1.037 132 K CB 0.127 32.633 32.500 0.009 0.000 0.824 132 K HN 1.252 9.502 8.250 -0.000 0.000 0.516 133 G N 1.706 110.510 108.800 0.007 0.000 2.168 133 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 133 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 133 G C 0.123 175.027 174.900 0.007 0.000 0.977 133 G CA 0.589 45.693 45.100 0.006 0.000 0.659 133 G HN 0.274 8.564 8.290 -0.000 0.000 0.533 134 V N -1.888 118.031 119.914 0.008 0.000 3.114 134 V HA 0.892 5.012 4.120 -0.000 0.000 0.308 134 V C 0.057 176.157 176.094 0.010 0.000 1.168 134 V CA -1.122 61.183 62.300 0.009 0.000 1.015 134 V CB 2.223 34.051 31.823 0.009 0.000 1.050 134 V HN 1.040 9.230 8.190 -0.000 0.000 0.433 135 I N 0.402 120.979 120.570 0.010 0.000 2.646 135 I HA 0.674 4.844 4.170 -0.000 0.000 0.299 135 I C -0.533 175.592 176.117 0.013 0.000 1.036 135 I CA -1.044 60.263 61.300 0.011 0.000 1.074 135 I CB 2.026 40.031 38.000 0.010 0.000 1.258 135 I HN 0.614 8.824 8.210 -0.000 0.000 0.430 136 L N 3.746 124.979 121.223 0.016 0.000 2.439 136 L HA 0.317 4.657 4.340 -0.000 0.000 0.269 136 L C 1.088 177.966 176.870 0.015 0.000 1.179 136 L CA -0.203 54.648 54.840 0.018 0.000 0.828 136 L CB 1.072 43.146 42.059 0.025 0.000 1.106 136 L HN 0.837 9.067 8.230 -0.000 0.000 0.467 137 T N -1.169 113.393 114.554 0.014 0.000 2.852 137 T HA 0.425 4.775 4.350 -0.000 0.000 0.281 137 T C 1.068 175.774 174.700 0.011 0.000 0.993 137 T CA -0.156 61.950 62.100 0.010 0.000 0.933 137 T CB 1.299 70.172 68.868 0.008 0.000 1.187 137 T HN 0.596 8.836 8.240 -0.000 0.000 0.559 138 A N -0.168 122.655 122.820 0.006 0.000 1.930 138 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 138 A C 2.379 179.967 177.584 0.007 0.000 1.175 138 A CA 1.778 53.817 52.037 0.003 0.000 0.627 138 A CB -1.228 17.769 19.000 -0.004 0.000 0.815 138 A HN 0.839 8.989 8.150 -0.000 0.000 0.443 139 Q N 0.141 119.945 119.800 0.007 0.000 2.119 139 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 139 Q C 1.883 177.896 176.000 0.022 0.000 0.972 139 Q CA 2.177 57.985 55.803 0.008 0.000 0.847 139 Q CB -0.973 27.768 28.738 0.004 0.000 0.903 139 Q HN 0.462 8.732 8.270 -0.000 0.000 0.433 140 G N -0.612 108.203 108.800 0.024 0.000 2.402 140 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 140 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 140 G C 1.567 176.498 174.900 0.051 0.000 1.162 140 G CA 0.847 45.968 45.100 0.035 0.000 0.777 140 G HN 0.447 8.737 8.290 -0.000 0.000 0.539 141 S N -0.104 115.623 115.700 0.045 0.000 2.368 141 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 141 S C 2.514 177.170 174.600 0.093 0.000 1.030 141 S CA 2.240 60.477 58.200 0.061 0.000 0.999 141 S CB -0.623 62.598 63.200 0.035 0.000 0.844 141 S HN 0.353 8.663 8.310 -0.000 0.000 0.459 142 T N 2.750 117.344 114.554 0.066 0.000 2.684 142 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 142 T C 1.714 176.504 174.700 0.150 0.000 1.036 142 T CA 1.590 63.739 62.100 0.081 0.000 1.148 142 T CB -0.390 68.494 68.868 0.027 0.000 0.863 142 T HN 0.333 8.573 8.240 -0.000 0.000 0.436 143 L N 0.077 121.373 121.223 0.121 0.000 2.056 143 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 143 L C 2.446 179.437 176.870 0.202 0.000 1.078 143 L CA 0.673 55.611 54.840 0.165 0.000 0.749 143 L CB -0.515 41.606 42.059 0.103 0.000 0.901 143 L HN 0.212 8.442 8.230 -0.000 0.000 0.433 144 L N -0.587 120.723 121.223 0.146 0.000 2.017 144 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 144 L C 2.729 179.673 176.870 0.124 0.000 1.073 144 L CA 1.812 56.720 54.840 0.113 0.000 0.745 144 L CB -0.849 41.261 42.059 0.086 0.000 0.894 144 L HN 0.275 8.505 8.230 -0.000 0.000 0.432 145 H N -1.483 117.637 119.070 0.084 0.000 2.387 145 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 145 H C 2.118 177.517 175.328 0.117 0.000 1.090 145 H CA 2.189 58.282 56.048 0.076 0.000 1.332 145 H CB -0.142 29.665 29.762 0.076 0.000 1.386 145 H HN 0.455 8.735 8.280 -0.000 0.000 0.516 146 F N 1.164 121.198 119.950 0.141 0.000 2.113 146 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 146 F C 2.310 178.182 175.800 0.120 0.000 1.103 146 F CA 0.905 58.995 58.000 0.150 0.000 1.248 146 F CB -0.459 38.612 39.000 0.118 0.000 0.999 146 F HN 0.033 8.333 8.300 -0.000 0.000 0.475 147 I N 0.830 121.333 120.570 -0.112 0.000 2.179 147 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 147 I C 2.305 178.281 176.117 -0.235 0.000 1.088 147 I CA 1.462 62.620 61.300 -0.238 0.000 1.357 147 I CB -1.375 36.591 38.000 -0.057 0.000 1.051 147 I HN 0.198 8.408 8.210 -0.000 0.000 0.409 148 K N 0.715 121.006 120.400 -0.181 0.000 2.032 148 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 148 K C 2.143 178.523 176.600 -0.367 0.000 1.048 148 K CA 1.561 57.723 56.287 -0.209 0.000 0.927 148 K CB -0.197 32.203 32.500 -0.167 0.000 0.712 148 K HN 0.213 8.463 8.250 -0.000 0.000 0.441 149 K N 0.394 120.520 120.400 -0.457 0.000 2.097 149 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 149 K C 1.620 177.698 176.600 -0.869 0.000 1.049 149 K CA 1.424 57.323 56.287 -0.648 0.000 0.933 149 K CB 0.020 32.181 32.500 -0.566 0.000 0.717 149 K HN 0.348 8.598 8.250 -0.000 0.000 0.442 150 H N -0.932 117.798 119.070 -0.566 0.000 2.563 150 H HA 0.119 4.675 4.556 -0.000 0.000 0.264 150 H C 1.497 176.617 175.328 -0.346 0.000 0.957 150 H CA 0.794 56.562 56.048 -0.467 0.000 1.173 150 H CB 0.596 30.035 29.762 -0.538 0.000 1.420 150 H HN 0.241 8.521 8.280 -0.000 0.000 0.551 151 I N -1.266 119.151 120.570 -0.254 0.000 4.456 151 I HA -0.052 4.117 4.170 -0.000 0.000 0.329 151 I C 0.919 177.018 176.117 -0.029 0.000 1.313 151 I CA 0.087 61.323 61.300 -0.108 0.000 1.205 151 I CB 0.542 38.490 38.000 -0.086 0.000 1.179 151 I HN 0.176 8.386 8.210 -0.000 0.000 0.419 152 H N 0.463 119.471 119.070 -0.104 0.000 5.111 152 H HA -0.227 4.328 4.556 -0.000 0.000 0.064 152 H C 0.152 175.438 175.328 -0.070 0.000 0.552 152 H CA 2.181 58.172 56.048 -0.094 0.000 1.021 152 H CB -0.778 28.935 29.762 -0.081 0.000 0.485 152 H HN 0.365 8.645 8.280 -0.000 0.000 0.760 153 E N 0.000 120.239 120.200 0.065 0.000 0.000 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 153 E CA 0.000 56.414 56.400 0.023 0.000 0.000 153 E CB 0.000 29.714 29.700 0.023 0.000 0.000 153 E HN 0.000 8.360 8.360 -0.000 0.000 0.000