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_K 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 nan 4.480 nan 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 0.760 120.673 119.914 -0.002 0.000 2.332 102 V HA -0.045 4.076 4.120 0.001 0.000 0.248 102 V C 0.989 177.082 176.094 -0.003 0.000 1.055 102 V CA 1.703 64.001 62.300 -0.004 0.000 1.038 102 V CB -0.389 31.430 31.823 -0.006 0.000 0.651 102 V HN 0.642 nan 8.190 nan 0.000 0.450 103 I N 0.203 120.773 120.570 -0.001 0.000 2.466 103 I HA 0.549 4.719 4.170 0.001 0.000 0.279 103 I C 0.021 176.140 176.117 0.004 0.000 1.033 103 I CA -0.332 60.968 61.300 0.001 0.000 1.123 103 I CB 1.304 39.305 38.000 0.002 0.000 1.237 103 I HN 0.136 nan 8.210 nan 0.000 0.460 104 A N 4.076 126.898 122.820 0.004 0.000 2.257 104 A HA 0.458 4.778 4.320 0.001 0.000 0.289 104 A C 1.240 178.828 177.584 0.007 0.000 1.095 104 A CA -0.207 51.833 52.037 0.005 0.000 0.836 104 A CB 0.538 19.540 19.000 0.003 0.000 1.111 104 A HN 0.687 nan 8.150 nan 0.000 0.497 105 T N 0.487 115.046 114.554 0.007 0.000 2.720 105 T HA -0.127 4.223 4.350 0.001 0.000 0.268 105 T C 0.979 175.684 174.700 0.008 0.000 1.037 105 T CA 2.145 64.251 62.100 0.009 0.000 1.144 105 T CB -0.375 68.498 68.868 0.008 0.000 0.864 105 T HN 0.688 nan 8.240 nan 0.000 0.444 106 D N 1.154 121.558 120.400 0.006 0.000 2.309 106 D HA -0.053 4.587 4.640 0.001 0.000 0.212 106 D C 1.499 177.802 176.300 0.006 0.000 0.968 106 D CA 0.661 54.664 54.000 0.006 0.000 0.882 106 D CB -0.283 40.520 40.800 0.004 0.000 0.918 106 D HN 0.357 nan 8.370 nan 0.000 0.503 107 D N -0.604 119.800 120.400 0.006 0.000 2.347 107 D HA 0.051 4.691 4.640 0.001 0.000 0.213 107 D C 1.897 178.202 176.300 0.008 0.000 0.985 107 D CA 0.241 54.244 54.000 0.005 0.000 0.879 107 D CB 0.410 41.212 40.800 0.004 0.000 0.919 107 D HN 0.281 nan 8.370 nan 0.000 0.526 108 L N -0.134 121.096 121.223 0.011 0.000 2.500 108 L HA 0.231 4.571 4.340 0.001 0.000 0.219 108 L C 0.652 177.532 176.870 0.016 0.000 1.057 108 L CA 0.129 54.979 54.840 0.016 0.000 0.854 108 L CB 0.382 42.452 42.059 0.018 0.000 1.078 108 L HN -0.063 nan 8.230 nan 0.000 0.480 109 E N -0.239 119.969 120.200 0.013 0.000 2.392 109 E HA 0.514 4.865 4.350 0.001 0.000 0.279 109 E C -1.171 175.434 176.600 0.009 0.000 0.964 109 E CA -0.763 55.644 56.400 0.012 0.000 0.777 109 E CB 2.217 31.925 29.700 0.014 0.000 1.249 109 E HN -0.058 nan 8.360 nan 0.000 0.449 110 T N -1.418 113.142 114.554 0.009 0.000 2.883 110 T HA 0.430 4.780 4.350 0.001 0.000 0.296 110 T C -0.082 174.622 174.700 0.007 0.000 1.117 110 T CA -0.791 61.313 62.100 0.007 0.000 1.006 110 T CB 1.318 70.190 68.868 0.006 0.000 1.191 110 T HN 0.376 nan 8.240 nan 0.000 0.508 111 T N 1.457 116.014 114.554 0.006 0.000 2.934 111 T HA 0.116 4.467 4.350 0.001 0.000 0.306 111 T C 0.718 175.422 174.700 0.006 0.000 1.042 111 T CA -0.246 61.857 62.100 0.006 0.000 1.145 111 T CB -0.295 68.576 68.868 0.005 0.000 0.982 111 T HN 0.950 nan 8.240 nan 0.000 0.544 112 C N 8.126 127.429 119.300 0.006 0.000 2.651 112 C HA 0.218 4.678 4.460 0.001 0.000 0.410 112 C C -0.423 174.570 174.990 0.005 0.000 1.372 112 C CA -1.837 57.184 59.018 0.006 0.000 1.707 112 C CB -0.083 27.661 27.740 0.006 0.000 2.501 112 C HN 0.686 nan 8.230 nan 0.000 0.598 113 P HA -0.086 nan 4.420 nan 0.000 0.225 113 P C 0.998 178.301 177.300 0.004 0.000 1.156 113 P CA 1.391 64.493 63.100 0.004 0.000 0.787 113 P CB 0.020 31.722 31.700 0.004 0.000 0.802 114 N N 0.455 119.158 118.700 0.004 0.000 2.250 114 N HA -0.105 4.635 4.740 0.001 0.000 0.181 114 N C 1.515 177.027 175.510 0.004 0.000 1.017 114 N CA 1.540 54.592 53.050 0.004 0.000 0.866 114 N CB -0.417 38.072 38.487 0.004 0.000 0.985 114 N HN 0.207 nan 8.380 nan 0.000 0.429 115 C N -2.435 116.867 119.300 0.004 0.000 3.392 115 C HA 0.488 4.948 4.460 0.001 0.000 0.301 115 C C 0.287 175.280 174.990 0.003 0.000 1.354 115 C CA -0.694 58.326 59.018 0.004 0.000 1.732 115 C CB -0.975 26.767 27.740 0.004 0.000 2.269 115 C HN 0.354 nan 8.230 nan 0.000 0.673 116 N N 1.533 120.235 118.700 0.004 0.000 2.747 116 N HA -0.166 4.574 4.740 0.001 0.000 0.249 116 N C 1.096 176.608 175.510 0.004 0.000 1.107 116 N CA 1.639 54.691 53.050 0.003 0.000 0.707 116 N CB -1.604 36.884 38.487 0.003 0.000 1.054 116 N HN 1.508 nan 8.380 nan 0.000 0.555 117 G N -1.639 107.164 108.800 0.004 0.000 2.175 117 G HA2 -0.373 3.587 3.960 0.001 0.000 0.244 117 G HA3 -0.373 3.587 3.960 0.001 0.000 0.244 117 G C 0.970 175.873 174.900 0.004 0.000 0.982 117 G CA 1.346 46.448 45.100 0.004 0.000 0.641 117 G HN 1.068 nan 8.290 nan 0.000 0.527 118 S N -0.056 115.646 115.700 0.004 0.000 2.428 118 S HA 0.341 4.811 4.470 0.001 0.000 0.230 118 S C 2.483 177.086 174.600 0.004 0.000 1.014 118 S CA 1.672 59.874 58.200 0.004 0.000 0.957 118 S CB -0.212 62.990 63.200 0.003 0.000 0.784 118 S HN 2.416 nan 8.310 nan 0.000 0.499 119 G N 1.206 110.008 108.800 0.004 0.000 2.162 119 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 119 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 119 G C 0.049 174.951 174.900 0.004 0.000 0.976 119 G CA 0.274 45.377 45.100 0.005 0.000 0.655 119 G HN 0.576 nan 8.290 nan 0.000 0.533 120 R N -0.105 120.397 120.500 0.004 0.000 2.807 120 R HA 0.680 5.020 4.340 0.001 0.000 0.276 120 R C -0.527 175.775 176.300 0.003 0.000 0.979 120 R CA -0.833 55.269 56.100 0.003 0.000 0.928 120 R CB 1.701 32.003 30.300 0.003 0.000 1.191 120 R HN 0.399 nan 8.270 nan 0.000 0.471 121 E N 1.963 122.164 120.200 0.003 0.000 3.352 121 E HA 0.096 4.447 4.350 0.001 0.000 0.254 121 E C -0.814 175.787 176.600 0.002 0.000 1.229 121 E CA -0.258 56.144 56.400 0.003 0.000 0.949 121 E CB 0.572 30.274 29.700 0.003 0.000 1.373 121 E HN 0.293 nan 8.360 nan 0.000 0.392 122 E N 2.428 122.629 120.200 0.002 0.000 2.760 122 E HA -0.091 4.260 4.350 0.001 0.000 0.268 122 E C -1.580 175.021 176.600 0.002 0.000 0.935 122 E CA -0.206 56.196 56.400 0.002 0.000 0.960 122 E CB 0.368 30.069 29.700 0.002 0.000 0.931 122 E HN 0.456 nan 8.360 nan 0.000 0.483 123 P HA 0.193 nan 4.420 nan 0.000 0.249 123 P C -0.285 177.016 177.300 0.002 0.000 1.583 123 P CA 0.128 63.229 63.100 0.002 0.000 0.988 123 P CB 0.727 32.428 31.700 0.002 0.000 1.530 124 E N 1.222 121.423 120.200 0.002 0.000 2.299 124 E HA 0.451 4.801 4.350 0.001 0.000 0.260 124 E C -2.695 173.906 176.600 0.003 0.000 0.944 124 E CA -2.432 53.970 56.400 0.002 0.000 0.815 124 E CB 1.130 30.831 29.700 0.002 0.000 1.252 124 E HN 0.070 nan 8.360 nan 0.000 0.418 125 P HA 0.062 nan 4.420 nan 0.000 0.275 125 P C 0.125 177.427 177.300 0.004 0.000 1.228 125 P CA -0.411 62.691 63.100 0.004 0.000 0.786 125 P CB 0.580 32.282 31.700 0.004 0.000 0.927 126 C N 5.342 124.645 119.300 0.004 0.000 2.638 126 C HA 0.117 4.578 4.460 0.001 0.000 0.410 126 C C -0.992 174.001 174.990 0.005 0.000 1.404 126 C CA -1.110 57.910 59.018 0.005 0.000 1.651 126 C CB -1.103 26.640 27.740 0.005 0.000 2.495 126 C HN 0.448 nan 8.230 nan 0.000 0.606 127 P HA -0.058 nan 4.420 nan 0.000 0.226 127 P C 1.327 178.631 177.300 0.007 0.000 1.153 127 P CA 1.156 64.260 63.100 0.006 0.000 0.777 127 P CB -0.034 31.669 31.700 0.005 0.000 0.794 128 K N -0.109 120.295 120.400 0.007 0.000 2.186 128 K HA -0.034 4.287 4.320 0.001 0.000 0.202 128 K C 1.275 177.880 176.600 0.009 0.000 1.052 128 K CA 1.455 57.747 56.287 0.008 0.000 0.965 128 K CB -0.042 32.462 32.500 0.007 0.000 0.746 128 K HN 0.251 nan 8.250 nan 0.000 0.457 129 C N -0.970 118.335 119.300 0.008 0.000 3.336 129 C HA 0.394 4.854 4.460 0.001 0.000 0.291 129 C C 0.674 175.669 174.990 0.009 0.000 1.363 129 C CA -0.758 58.265 59.018 0.009 0.000 1.737 129 C CB -0.615 27.130 27.740 0.008 0.000 2.274 129 C HN 0.518 nan 8.230 nan 0.000 0.663 130 L N 1.719 122.947 121.223 0.008 0.000 3.717 130 L HA -0.031 4.309 4.340 0.001 0.000 0.414 130 L C 1.228 178.102 176.870 0.007 0.000 1.228 130 L CA 1.335 56.179 54.840 0.008 0.000 0.918 130 L CB -1.470 40.594 42.059 0.009 0.000 1.865 130 L HN 1.421 nan 8.230 nan 0.000 0.922 131 G N -1.363 107.441 108.800 0.006 0.000 2.184 131 G HA2 -0.408 3.552 3.960 0.001 0.000 0.264 131 G HA3 -0.408 3.552 3.960 0.001 0.000 0.264 131 G C 1.060 175.964 174.900 0.006 0.000 0.975 131 G CA 0.555 45.659 45.100 0.006 0.000 0.642 131 G HN 0.551 nan 8.290 nan 0.000 0.536 132 K N 0.058 120.463 120.400 0.007 0.000 2.366 132 K HA 0.335 4.656 4.320 0.001 0.000 0.198 132 K C 2.127 178.731 176.600 0.007 0.000 1.044 132 K CA 0.792 57.083 56.287 0.008 0.000 0.973 132 K CB -0.126 32.380 32.500 0.009 0.000 0.767 132 K HN 1.303 nan 8.250 nan 0.000 0.475 133 G N 1.176 109.980 108.800 0.007 0.000 2.184 133 G HA2 -0.270 3.690 3.960 0.001 0.000 0.264 133 G HA3 -0.270 3.690 3.960 0.001 0.000 0.264 133 G C 0.152 175.056 174.900 0.007 0.000 0.975 133 G CA 0.493 45.597 45.100 0.006 0.000 0.642 133 G HN 0.268 nan 8.290 nan 0.000 0.536 134 V N -1.335 118.584 119.914 0.008 0.000 3.007 134 V HA 0.908 5.028 4.120 0.001 0.000 0.311 134 V C 0.180 176.280 176.094 0.010 0.000 1.120 134 V CA -1.011 61.294 62.300 0.009 0.000 0.980 134 V CB 2.115 33.944 31.823 0.010 0.000 1.033 134 V HN 1.058 nan 8.190 nan 0.000 0.429 135 I N 0.180 120.757 120.570 0.011 0.000 2.957 135 I HA 0.708 4.878 4.170 0.001 0.000 0.310 135 I C -0.635 175.491 176.117 0.014 0.000 1.063 135 I CA -1.206 60.101 61.300 0.012 0.000 1.033 135 I CB 2.114 40.121 38.000 0.011 0.000 1.230 135 I HN 0.592 nan 8.210 nan 0.000 0.447 136 L N 1.915 123.148 121.223 0.017 0.000 2.439 136 L HA 0.441 4.782 4.340 0.001 0.000 0.261 136 L C 0.769 177.648 176.870 0.015 0.000 1.153 136 L CA -0.446 54.405 54.840 0.019 0.000 0.808 136 L CB 1.388 43.463 42.059 0.026 0.000 1.126 136 L HN 0.845 nan 8.230 nan 0.000 0.460 137 T N -1.872 112.690 114.554 0.014 0.000 2.884 137 T HA 0.466 4.817 4.350 0.001 0.000 0.277 137 T C 1.037 175.743 174.700 0.010 0.000 0.976 137 T CA -0.160 61.946 62.100 0.010 0.000 0.956 137 T CB 1.533 70.407 68.868 0.009 0.000 1.113 137 T HN 0.597 nan 8.240 nan 0.000 0.554 138 A N 0.104 122.927 122.820 0.005 0.000 1.908 138 A HA -0.112 4.208 4.320 0.001 0.000 0.218 138 A C 2.385 179.973 177.584 0.006 0.000 1.181 138 A CA 2.134 54.172 52.037 0.002 0.000 0.627 138 A CB -1.346 17.652 19.000 -0.004 0.000 0.818 138 A HN 0.860 nan 8.150 nan 0.000 0.445 139 Q N -0.053 119.751 119.800 0.007 0.000 2.084 139 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 139 Q C 1.965 177.978 176.000 0.023 0.000 0.978 139 Q CA 2.295 58.104 55.803 0.009 0.000 0.844 139 Q CB -1.097 27.644 28.738 0.005 0.000 0.898 139 Q HN 0.488 nan 8.270 nan 0.000 0.426 140 G N -0.547 108.268 108.800 0.025 0.000 2.421 140 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 140 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 140 G C 1.585 176.516 174.900 0.052 0.000 1.171 140 G CA 1.054 46.175 45.100 0.036 0.000 0.775 140 G HN 0.466 nan 8.290 nan 0.000 0.543 141 S N -0.128 115.599 115.700 0.045 0.000 2.359 141 S HA -0.143 4.327 4.470 0.001 0.000 0.224 141 S C 2.515 177.168 174.600 0.089 0.000 1.035 141 S CA 2.307 60.543 58.200 0.059 0.000 1.018 141 S CB -0.685 62.533 63.200 0.030 0.000 0.876 141 S HN 0.370 nan 8.310 nan 0.000 0.448 142 T N 2.644 117.234 114.554 0.061 0.000 2.720 142 T HA -0.010 4.341 4.350 0.001 0.000 0.268 142 T C 1.724 176.511 174.700 0.145 0.000 1.037 142 T CA 1.571 63.716 62.100 0.075 0.000 1.144 142 T CB -0.369 68.514 68.868 0.025 0.000 0.864 142 T HN 0.318 nan 8.240 nan 0.000 0.444 143 L N 0.014 121.308 121.223 0.119 0.000 2.023 143 L HA 0.002 4.342 4.340 0.001 0.000 0.205 143 L C 2.454 179.448 176.870 0.207 0.000 1.073 143 L CA 0.726 55.661 54.840 0.157 0.000 0.745 143 L CB -0.537 41.581 42.059 0.099 0.000 0.900 143 L HN 0.202 nan 8.230 nan 0.000 0.435 144 L N -0.553 120.759 121.223 0.147 0.000 2.042 144 L HA -0.294 4.046 4.340 0.001 0.000 0.210 144 L C 2.717 179.667 176.870 0.133 0.000 1.076 144 L CA 1.845 56.756 54.840 0.118 0.000 0.749 144 L CB -0.852 41.260 42.059 0.088 0.000 0.893 144 L HN 0.304 nan 8.230 nan 0.000 0.432 145 H N -1.487 117.634 119.070 0.086 0.000 2.352 145 H HA -0.258 4.299 4.556 0.001 0.000 0.299 145 H C 2.129 177.520 175.328 0.105 0.000 1.097 145 H CA 2.263 58.356 56.048 0.075 0.000 1.311 145 H CB -0.208 29.599 29.762 0.075 0.000 1.377 145 H HN 0.472 nan 8.280 nan 0.000 0.504 146 F N 1.262 121.294 119.950 0.137 0.000 2.113 146 F HA -0.181 4.346 4.527 0.000 0.000 0.297 146 F C 2.324 178.182 175.800 0.097 0.000 1.103 146 F CA 1.007 59.089 58.000 0.136 0.000 1.248 146 F CB -0.441 38.641 39.000 0.136 0.000 0.999 146 F HN 0.036 nan 8.300 nan 0.000 0.475 147 I N 0.919 121.466 120.570 -0.038 0.000 2.142 147 I HA -0.281 3.890 4.170 0.001 0.000 0.240 147 I C 2.291 178.281 176.117 -0.212 0.000 1.078 147 I CA 1.558 62.757 61.300 -0.168 0.000 1.343 147 I CB -1.492 36.503 38.000 -0.009 0.000 1.046 147 I HN 0.192 nan 8.210 nan 0.000 0.405 148 K N 0.675 120.980 120.400 -0.159 0.000 2.103 148 K HA -0.237 4.084 4.320 0.001 0.000 0.207 148 K C 2.132 178.525 176.600 -0.344 0.000 1.048 148 K CA 1.495 57.672 56.287 -0.184 0.000 0.930 148 K CB -0.186 32.240 32.500 -0.124 0.000 0.716 148 K HN 0.239 nan 8.250 nan 0.000 0.444 149 K N 0.385 120.513 120.400 -0.452 0.000 2.057 149 K HA -0.164 4.156 4.320 0.001 0.000 0.207 149 K C 1.539 177.607 176.600 -0.887 0.000 1.049 149 K CA 1.366 57.265 56.287 -0.648 0.000 0.931 149 K CB 0.058 32.187 32.500 -0.618 0.000 0.714 149 K HN 0.325 nan 8.250 nan 0.000 0.440 150 H N -0.985 117.733 119.070 -0.587 0.000 2.551 150 H HA 0.147 4.703 4.556 0.000 0.000 0.271 150 H C 1.376 176.466 175.328 -0.396 0.000 0.984 150 H CA 0.632 56.377 56.048 -0.506 0.000 1.164 150 H CB 0.651 30.085 29.762 -0.547 0.000 1.437 150 H HN 0.243 nan 8.280 nan 0.000 0.550 151 I N -1.398 118.992 120.570 -0.301 0.000 4.433 151 I HA -0.059 4.111 4.170 0.001 0.000 0.322 151 I C 1.031 177.099 176.117 -0.080 0.000 1.284 151 I CA 0.056 61.266 61.300 -0.151 0.000 1.269 151 I CB 0.594 38.535 38.000 -0.098 0.000 1.219 151 I HN 0.137 nan 8.210 nan 0.000 0.436 152 H N 0.308 119.317 119.070 -0.103 0.000 5.079 152 H HA -0.231 4.325 4.556 0.000 0.000 0.060 152 H C 0.617 175.906 175.328 -0.066 0.000 0.559 152 H CA 2.122 58.114 56.048 -0.093 0.000 0.996 152 H CB -1.217 28.496 29.762 -0.081 0.000 0.490 152 H HN 0.320 nan 8.280 nan 0.000 0.776 153 E N 0.000 120.250 120.200 0.084 0.000 0.000 153 E HA 0.000 4.350 4.350 0.001 0.000 0.000 153 E CA 0.000 56.420 56.400 0.034 0.000 0.000 153 E CB 0.000 29.714 29.700 0.024 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000