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_Z DATA FIRST_RESID 101 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IH 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 -0.002 0.000 1.140 101 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 101 M CB 0.000 32.600 32.600 0.001 0.000 1.302 102 V N 1.028 120.941 119.914 -0.003 0.000 2.343 102 V HA -0.018 4.116 4.120 0.023 0.000 0.247 102 V C 0.979 177.070 176.094 -0.005 0.000 1.051 102 V CA 1.597 63.894 62.300 -0.005 0.000 1.036 102 V CB -0.331 31.487 31.823 -0.008 0.000 0.654 102 V HN 0.656 nan 8.190 nan 0.000 0.451 103 I N 0.190 120.758 120.570 -0.003 0.000 2.411 103 I HA 0.593 4.777 4.170 0.023 0.000 0.284 103 I C -0.028 176.090 176.117 0.002 0.000 1.012 103 I CA -0.294 61.005 61.300 -0.001 0.000 1.119 103 I CB 1.380 39.380 38.000 -0.000 0.000 1.261 103 I HN 0.128 nan 8.210 nan 0.000 0.448 104 A N 4.146 126.968 122.820 0.002 0.000 2.256 104 A HA 0.533 4.867 4.320 0.023 0.000 0.318 104 A C 1.117 178.704 177.584 0.005 0.000 1.103 104 A CA -0.333 51.706 52.037 0.004 0.000 0.860 104 A CB 0.750 19.751 19.000 0.002 0.000 1.182 104 A HN 0.697 nan 8.150 nan 0.000 0.501 105 T N 0.846 115.403 114.554 0.006 0.000 2.759 105 T HA -0.162 4.202 4.350 0.023 0.000 0.269 105 T C 1.384 176.088 174.700 0.007 0.000 1.042 105 T CA 2.060 64.165 62.100 0.007 0.000 1.140 105 T CB -0.393 68.480 68.868 0.007 0.000 0.864 105 T HN 0.874 nan 8.240 nan 0.000 0.455 106 D N 1.371 121.774 120.400 0.005 0.000 2.310 106 D HA -0.114 4.540 4.640 0.023 0.000 0.212 106 D C 1.267 177.569 176.300 0.004 0.000 0.965 106 D CA 0.760 54.763 54.000 0.004 0.000 0.879 106 D CB -0.395 40.407 40.800 0.003 0.000 0.921 106 D HN 0.264 nan 8.370 nan 0.000 0.510 107 D N -0.156 120.247 120.400 0.004 0.000 2.323 107 D HA 0.068 4.722 4.640 0.023 0.000 0.209 107 D C 2.024 178.328 176.300 0.006 0.000 0.973 107 D CA 0.264 54.266 54.000 0.003 0.000 0.874 107 D CB 0.468 41.269 40.800 0.002 0.000 0.930 107 D HN 0.340 nan 8.370 nan 0.000 0.521 108 L N -0.009 121.219 121.223 0.009 0.000 2.425 108 L HA 0.193 4.547 4.340 0.023 0.000 0.215 108 L C 0.680 177.559 176.870 0.014 0.000 1.065 108 L CA 0.223 55.071 54.840 0.014 0.000 0.842 108 L CB 0.323 42.392 42.059 0.017 0.000 1.033 108 L HN -0.052 nan 8.230 nan 0.000 0.474 109 E N -0.351 119.856 120.200 0.011 0.000 2.392 109 E HA 0.462 4.825 4.350 0.023 0.000 0.279 109 E C -1.122 175.483 176.600 0.008 0.000 0.964 109 E CA -0.796 55.611 56.400 0.011 0.000 0.777 109 E CB 2.072 31.779 29.700 0.012 0.000 1.249 109 E HN -0.063 nan 8.360 nan 0.000 0.449 110 T N -1.120 113.439 114.554 0.007 0.000 2.906 110 T HA 0.418 4.782 4.350 0.023 0.000 0.295 110 T C -0.033 174.670 174.700 0.005 0.000 1.075 110 T CA -0.748 61.355 62.100 0.005 0.000 1.005 110 T CB 1.411 70.281 68.868 0.004 0.000 1.136 110 T HN 0.383 nan 8.240 nan 0.000 0.498 111 T N 1.787 116.344 114.554 0.005 0.000 2.891 111 T HA 0.041 4.405 4.350 0.023 0.000 0.296 111 T C 0.863 175.566 174.700 0.004 0.000 1.025 111 T CA -0.166 61.936 62.100 0.004 0.000 1.149 111 T CB -0.529 68.341 68.868 0.003 0.000 1.007 111 T HN 0.982 nan 8.240 nan 0.000 0.528 112 C N 8.228 127.531 119.300 0.004 0.000 2.634 112 C HA 0.186 4.660 4.460 0.023 0.000 0.418 112 C C -0.391 174.601 174.990 0.003 0.000 1.373 112 C CA -1.672 57.348 59.018 0.004 0.000 1.756 112 C CB 0.003 27.745 27.740 0.005 0.000 2.589 112 C HN 0.698 nan 8.230 nan 0.000 0.602 113 P HA -0.011 nan 4.420 nan 0.000 0.231 113 P C 0.746 178.048 177.300 0.002 0.000 1.168 113 P CA 1.244 64.346 63.100 0.003 0.000 0.779 113 P CB 0.095 31.796 31.700 0.002 0.000 0.844 114 N N 0.193 118.895 118.700 0.003 0.000 2.290 114 N HA -0.059 4.695 4.740 0.023 0.000 0.179 114 N C 1.664 177.176 175.510 0.002 0.000 1.016 114 N CA 1.375 54.427 53.050 0.003 0.000 0.871 114 N CB -0.773 37.715 38.487 0.003 0.000 0.987 114 N HN 0.329 nan 8.380 nan 0.000 0.431 115 C N -1.031 118.271 119.300 0.003 0.000 3.183 115 C HA 0.423 4.897 4.460 0.023 0.000 0.285 115 C C 0.329 175.320 174.990 0.003 0.000 1.313 115 C CA -0.750 58.270 59.018 0.003 0.000 1.711 115 C CB -0.839 26.902 27.740 0.003 0.000 2.135 115 C HN 0.241 nan 8.230 nan 0.000 0.651 116 N N 1.468 120.170 118.700 0.003 0.000 2.693 116 N HA -0.172 4.582 4.740 0.023 0.000 0.249 116 N C 1.119 176.631 175.510 0.003 0.000 1.119 116 N CA 1.918 54.970 53.050 0.003 0.000 0.717 116 N CB -1.630 36.858 38.487 0.002 0.000 1.071 116 N HN 1.497 nan 8.380 nan 0.000 0.555 117 G N -2.158 106.644 108.800 0.003 0.000 2.194 117 G HA2 -0.348 3.626 3.960 0.023 0.000 0.236 117 G HA3 -0.348 3.626 3.960 0.023 0.000 0.236 117 G C 0.996 175.898 174.900 0.003 0.000 0.987 117 G CA 1.213 46.315 45.100 0.003 0.000 0.635 117 G HN 1.032 nan 8.290 nan 0.000 0.520 118 S N 0.081 115.783 115.700 0.003 0.000 2.406 118 S HA 0.330 4.814 4.470 0.023 0.000 0.228 118 S C 2.487 177.089 174.600 0.003 0.000 1.020 118 S CA 1.814 60.015 58.200 0.003 0.000 0.965 118 S CB -0.296 62.906 63.200 0.002 0.000 0.798 118 S HN 2.438 nan 8.310 nan 0.000 0.488 119 G N 1.189 109.991 108.800 0.003 0.000 2.148 119 G HA2 -0.195 3.779 3.960 0.023 0.000 0.254 119 G HA3 -0.195 3.779 3.960 0.023 0.000 0.254 119 G C -0.004 174.898 174.900 0.003 0.000 0.981 119 G CA 0.158 45.261 45.100 0.004 0.000 0.670 119 G HN 0.582 nan 8.290 nan 0.000 0.528 120 R N -0.185 120.316 120.500 0.003 0.000 2.807 120 R HA 0.683 5.036 4.340 0.023 0.000 0.276 120 R C -0.387 175.915 176.300 0.002 0.000 0.979 120 R CA -0.890 55.212 56.100 0.003 0.000 0.928 120 R CB 1.615 31.916 30.300 0.002 0.000 1.191 120 R HN 0.393 nan 8.270 nan 0.000 0.471 121 E N 1.841 122.043 120.200 0.002 0.000 4.139 121 E HA 0.091 4.455 4.350 0.023 0.000 0.227 121 E C -0.798 175.803 176.600 0.002 0.000 1.187 121 E CA -0.221 56.180 56.400 0.002 0.000 1.324 121 E CB 0.466 30.167 29.700 0.002 0.000 1.207 121 E HN 0.313 nan 8.360 nan 0.000 0.422 122 E N 1.788 121.989 120.200 0.002 0.000 3.326 122 E HA -0.133 4.231 4.350 0.023 0.000 0.285 122 E C -1.614 174.987 176.600 0.001 0.000 0.864 122 E CA 0.102 56.503 56.400 0.002 0.000 0.984 122 E CB 0.278 29.979 29.700 0.001 0.000 0.952 122 E HN 0.428 nan 8.360 nan 0.000 0.525 123 P HA 0.144 nan 4.420 nan 0.000 0.254 123 P C -0.255 177.046 177.300 0.002 0.000 1.494 123 P CA 0.205 63.306 63.100 0.001 0.000 0.961 123 P CB 0.700 32.401 31.700 0.001 0.000 1.493 124 E N 1.341 121.542 120.200 0.002 0.000 2.249 124 E HA 0.409 4.773 4.350 0.023 0.000 0.263 124 E C -2.599 174.003 176.600 0.002 0.000 0.950 124 E CA -2.529 53.872 56.400 0.002 0.000 0.827 124 E CB 0.874 30.575 29.700 0.002 0.000 1.220 124 E HN 0.096 nan 8.360 nan 0.000 0.411 125 P HA 0.007 nan 4.420 nan 0.000 0.271 125 P C 0.190 177.492 177.300 0.003 0.000 1.218 125 P CA -0.326 62.776 63.100 0.003 0.000 0.780 125 P CB 0.541 32.243 31.700 0.003 0.000 0.901 126 C N 5.778 125.080 119.300 0.003 0.000 2.633 126 C HA 0.130 4.604 4.460 0.023 0.000 0.415 126 C C -0.670 174.322 174.990 0.004 0.000 1.393 126 C CA -1.314 57.706 59.018 0.003 0.000 1.700 126 C CB -0.726 27.016 27.740 0.003 0.000 2.541 126 C HN 0.481 nan 8.230 nan 0.000 0.603 127 P HA -0.056 nan 4.420 nan 0.000 0.229 127 P C 1.084 178.387 177.300 0.004 0.000 1.160 127 P CA 1.240 64.343 63.100 0.004 0.000 0.777 127 P CB 0.012 31.714 31.700 0.003 0.000 0.814 128 K N 0.415 120.817 120.400 0.004 0.000 2.211 128 K HA -0.019 4.315 4.320 0.023 0.000 0.201 128 K C 1.478 178.081 176.600 0.006 0.000 1.052 128 K CA 1.310 57.600 56.287 0.005 0.000 0.973 128 K CB -0.021 32.481 32.500 0.004 0.000 0.766 128 K HN 0.220 nan 8.250 nan 0.000 0.466 129 C N -0.394 118.909 119.300 0.006 0.000 3.243 129 C HA 0.477 4.951 4.460 0.023 0.000 0.286 129 C C 0.693 175.687 174.990 0.007 0.000 1.373 129 C CA -0.880 58.142 59.018 0.007 0.000 1.749 129 C CB -1.031 26.713 27.740 0.006 0.000 2.313 129 C HN 0.491 nan 8.230 nan 0.000 0.644 130 L N 0.970 122.197 121.223 0.006 0.000 3.843 130 L HA -0.192 4.162 4.340 0.023 0.000 0.411 130 L C 1.430 178.303 176.870 0.005 0.000 1.205 130 L CA 0.829 55.672 54.840 0.006 0.000 0.945 130 L CB -2.472 39.591 42.059 0.006 0.000 1.929 130 L HN 0.920 nan 8.230 nan 0.000 0.934 131 G N -0.983 107.820 108.800 0.005 0.000 2.179 131 G HA2 -0.333 3.640 3.960 0.023 0.000 0.260 131 G HA3 -0.333 3.640 3.960 0.023 0.000 0.260 131 G C 0.824 175.727 174.900 0.005 0.000 0.977 131 G CA 0.685 45.788 45.100 0.004 0.000 0.641 131 G HN 0.529 nan 8.290 nan 0.000 0.533 132 K N -0.356 120.047 120.400 0.006 0.000 2.314 132 K HA 0.388 4.722 4.320 0.023 0.000 0.198 132 K C 2.147 178.750 176.600 0.006 0.000 1.045 132 K CA 0.868 57.159 56.287 0.006 0.000 0.988 132 K CB 0.019 32.523 32.500 0.007 0.000 0.783 132 K HN 1.264 nan 8.250 nan 0.000 0.484 133 G N 0.989 109.792 108.800 0.005 0.000 2.217 133 G HA2 -0.260 3.714 3.960 0.023 0.000 0.246 133 G HA3 -0.260 3.714 3.960 0.023 0.000 0.246 133 G C 0.139 175.043 174.900 0.006 0.000 0.990 133 G CA 0.284 45.387 45.100 0.005 0.000 0.627 133 G HN 0.244 nan 8.290 nan 0.000 0.522 134 V N -0.627 119.291 119.914 0.007 0.000 2.914 134 V HA 0.905 5.039 4.120 0.023 0.000 0.314 134 V C 0.294 176.393 176.094 0.008 0.000 1.084 134 V CA -0.999 61.305 62.300 0.007 0.000 0.963 134 V CB 2.049 33.877 31.823 0.008 0.000 1.025 134 V HN 1.061 nan 8.190 nan 0.000 0.432 135 I N 0.352 120.927 120.570 0.008 0.000 2.910 135 I HA 0.689 4.872 4.170 0.023 0.000 0.310 135 I C -0.646 175.477 176.117 0.011 0.000 1.043 135 I CA -1.114 60.191 61.300 0.009 0.000 1.053 135 I CB 2.040 40.045 38.000 0.008 0.000 1.242 135 I HN 0.572 nan 8.210 nan 0.000 0.452 136 L N 2.457 123.688 121.223 0.013 0.000 2.399 136 L HA 0.410 4.764 4.340 0.023 0.000 0.266 136 L C 0.859 177.736 176.870 0.012 0.000 1.114 136 L CA -0.455 54.394 54.840 0.016 0.000 0.804 136 L CB 1.572 43.645 42.059 0.022 0.000 1.146 136 L HN 0.850 nan 8.230 nan 0.000 0.451 137 T N -1.394 113.167 114.554 0.012 0.000 2.852 137 T HA 0.405 4.769 4.350 0.023 0.000 0.281 137 T C 1.099 175.803 174.700 0.008 0.000 0.993 137 T CA -0.104 62.001 62.100 0.008 0.000 0.933 137 T CB 1.326 70.198 68.868 0.006 0.000 1.187 137 T HN 0.603 nan 8.240 nan 0.000 0.559 138 A N -0.033 122.788 122.820 0.003 0.000 1.902 138 A HA -0.076 4.258 4.320 0.023 0.000 0.217 138 A C 2.403 179.989 177.584 0.003 0.000 1.181 138 A CA 1.994 54.030 52.037 -0.001 0.000 0.623 138 A CB -1.340 17.656 19.000 -0.006 0.000 0.818 138 A HN 0.862 nan 8.150 nan 0.000 0.443 139 Q N 0.016 119.818 119.800 0.003 0.000 2.084 139 Q HA -0.035 4.319 4.340 0.023 0.000 0.202 139 Q C 1.914 177.925 176.000 0.019 0.000 0.978 139 Q CA 2.258 58.064 55.803 0.005 0.000 0.844 139 Q CB -0.999 27.739 28.738 0.001 0.000 0.898 139 Q HN 0.481 nan 8.270 nan 0.000 0.426 140 G N -0.640 108.173 108.800 0.022 0.000 2.404 140 G HA2 -0.256 3.718 3.960 0.023 0.000 0.215 140 G HA3 -0.256 3.718 3.960 0.023 0.000 0.215 140 G C 1.574 176.504 174.900 0.050 0.000 1.174 140 G CA 0.886 46.007 45.100 0.033 0.000 0.780 140 G HN 0.450 nan 8.290 nan 0.000 0.537 141 S N -0.097 115.629 115.700 0.043 0.000 2.370 141 S HA -0.136 4.348 4.470 0.023 0.000 0.226 141 S C 2.520 177.173 174.600 0.088 0.000 1.033 141 S CA 2.271 60.505 58.200 0.057 0.000 1.011 141 S CB -0.624 62.594 63.200 0.030 0.000 0.852 141 S HN 0.373 nan 8.310 nan 0.000 0.457 142 T N 2.503 117.093 114.554 0.061 0.000 2.684 142 T HA -0.082 4.282 4.350 0.023 0.000 0.267 142 T C 1.691 176.480 174.700 0.148 0.000 1.036 142 T CA 1.538 63.684 62.100 0.076 0.000 1.148 142 T CB -0.528 68.354 68.868 0.023 0.000 0.863 142 T HN 0.321 nan 8.240 nan 0.000 0.436 143 L N 0.764 122.056 121.223 0.114 0.000 2.027 143 L HA 0.075 4.429 4.340 0.023 0.000 0.206 143 L C 2.174 179.171 176.870 0.213 0.000 1.074 143 L CA 1.467 56.399 54.840 0.154 0.000 0.745 143 L CB -0.846 41.267 42.059 0.090 0.000 0.898 143 L HN 0.156 nan 8.230 nan 0.000 0.433 144 L N -0.800 120.513 121.223 0.151 0.000 2.046 144 L HA -0.250 4.104 4.340 0.023 0.000 0.208 144 L C 2.685 179.634 176.870 0.131 0.000 1.077 144 L CA 2.001 56.913 54.840 0.120 0.000 0.747 144 L CB -1.041 41.068 42.059 0.084 0.000 0.896 144 L HN 0.503 nan 8.230 nan 0.000 0.432 145 H N -1.375 117.744 119.070 0.082 0.000 2.352 145 H HA -0.272 4.298 4.556 0.024 0.000 0.299 145 H C 2.152 177.544 175.328 0.106 0.000 1.097 145 H CA 2.419 58.507 56.048 0.068 0.000 1.311 145 H CB -0.245 29.558 29.762 0.068 0.000 1.377 145 H HN 0.460 nan 8.280 nan 0.000 0.504 146 F N 1.371 121.405 119.950 0.141 0.000 2.075 146 F HA -0.208 4.337 4.527 0.028 0.000 0.297 146 F C 2.437 178.311 175.800 0.123 0.000 1.113 146 F CA 1.236 59.328 58.000 0.153 0.000 1.218 146 F CB -0.558 38.522 39.000 0.134 0.000 0.984 146 F HN 0.040 nan 8.300 nan 0.000 0.472 147 I N 1.025 121.587 120.570 -0.013 0.000 2.163 147 I HA -0.300 3.884 4.170 0.023 0.000 0.243 147 I C 2.270 178.278 176.117 -0.182 0.000 1.085 147 I CA 1.643 62.853 61.300 -0.150 0.000 1.347 147 I CB -1.428 36.585 38.000 0.022 0.000 1.044 147 I HN 0.263 nan 8.210 nan 0.000 0.408 148 K N 0.689 121.000 120.400 -0.149 0.000 2.057 148 K HA -0.219 4.115 4.320 0.023 0.000 0.207 148 K C 2.131 178.536 176.600 -0.324 0.000 1.049 148 K CA 1.262 57.435 56.287 -0.191 0.000 0.931 148 K CB -0.240 32.160 32.500 -0.166 0.000 0.714 148 K HN 0.257 nan 8.250 nan 0.000 0.440 149 K N 0.735 120.874 120.400 -0.434 0.000 2.063 149 K HA -0.193 4.140 4.320 0.023 0.000 0.208 149 K C 1.699 177.853 176.600 -0.743 0.000 1.048 149 K CA 1.486 57.397 56.287 -0.626 0.000 0.928 149 K CB -0.010 32.124 32.500 -0.609 0.000 0.713 149 K HN 0.350 nan 8.250 nan 0.000 0.442 150 H N -0.822 117.984 119.070 -0.440 0.000 2.563 150 H HA 0.113 4.693 4.556 0.040 0.000 0.264 150 H C 1.570 176.810 175.328 -0.147 0.000 0.957 150 H CA 0.657 56.519 56.048 -0.309 0.000 1.173 150 H CB 0.533 30.019 29.762 -0.461 0.000 1.420 150 H HN 0.227 nan 8.280 nan 0.000 0.551 151 I N -0.391 120.134 120.570 -0.075 0.000 4.057 151 I HA -0.017 4.167 4.170 0.023 0.000 0.334 151 I C 0.229 176.381 176.117 0.059 0.000 1.308 151 I CA 0.042 61.339 61.300 -0.004 0.000 1.125 151 I CB 0.225 38.205 38.000 -0.035 0.000 1.034 151 I HN 0.199 nan 8.210 nan 0.000 0.401 152 H N 0.000 119.003 119.070 -0.112 0.000 2.539 152 H HA 0.000 4.541 4.556 -0.024 0.000 0.296 152 H CA 0.000 55.986 56.048 -0.104 0.000 1.023 152 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496