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_i 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 0.000 176.300 176.300 0.000 0.000 1.140 101 M CA 0.000 55.301 55.300 0.001 0.000 0.988 101 M CB 0.000 32.602 32.600 0.003 0.000 1.302 102 V N 0.803 120.717 119.914 -0.000 0.000 2.332 102 V HA -0.035 4.085 4.120 0.000 0.000 0.248 102 V C 0.979 177.072 176.094 -0.001 0.000 1.055 102 V CA 1.647 63.946 62.300 -0.002 0.000 1.038 102 V CB -0.406 31.414 31.823 -0.004 0.000 0.651 102 V HN 0.643 nan 8.190 nan 0.000 0.450 103 I N 0.161 120.732 120.570 0.001 0.000 2.448 103 I HA 0.561 4.731 4.170 0.000 0.000 0.281 103 I C -0.010 176.110 176.117 0.005 0.000 1.027 103 I CA -0.372 60.930 61.300 0.003 0.000 1.111 103 I CB 1.344 39.347 38.000 0.005 0.000 1.236 103 I HN 0.123 nan 8.210 nan 0.000 0.452 104 A N 4.048 126.871 122.820 0.005 0.000 2.257 104 A HA 0.450 4.770 4.320 0.000 0.000 0.289 104 A C 1.260 178.848 177.584 0.007 0.000 1.095 104 A CA -0.199 51.841 52.037 0.005 0.000 0.836 104 A CB 0.489 19.492 19.000 0.004 0.000 1.111 104 A HN 0.711 nan 8.150 nan 0.000 0.497 105 T N 0.398 114.956 114.554 0.007 0.000 2.759 105 T HA -0.130 4.220 4.350 0.000 0.000 0.269 105 T C 1.025 175.730 174.700 0.008 0.000 1.042 105 T CA 2.096 64.201 62.100 0.009 0.000 1.140 105 T CB -0.323 68.549 68.868 0.008 0.000 0.864 105 T HN 0.667 nan 8.240 nan 0.000 0.455 106 D N 1.026 121.429 120.400 0.006 0.000 2.310 106 D HA -0.054 4.586 4.640 0.000 0.000 0.212 106 D C 1.606 177.909 176.300 0.005 0.000 0.965 106 D CA 0.692 54.696 54.000 0.005 0.000 0.879 106 D CB -0.220 40.582 40.800 0.004 0.000 0.921 106 D HN 0.371 nan 8.370 nan 0.000 0.510 107 D N -0.626 119.777 120.400 0.006 0.000 2.348 107 D HA 0.049 4.690 4.640 0.000 0.000 0.211 107 D C 1.977 178.281 176.300 0.008 0.000 0.998 107 D CA 0.187 54.190 54.000 0.005 0.000 0.873 107 D CB 0.559 41.361 40.800 0.004 0.000 0.925 107 D HN 0.284 nan 8.370 nan 0.000 0.524 108 L N -0.028 121.202 121.223 0.011 0.000 2.445 108 L HA 0.191 4.531 4.340 0.000 0.000 0.207 108 L C 0.928 177.807 176.870 0.015 0.000 1.053 108 L CA 0.256 55.105 54.840 0.015 0.000 0.841 108 L CB 0.330 42.400 42.059 0.018 0.000 1.074 108 L HN -0.054 nan 8.230 nan 0.000 0.479 109 E N -0.206 120.001 120.200 0.012 0.000 2.429 109 E HA 0.524 4.874 4.350 0.000 0.000 0.276 109 E C -1.212 175.393 176.600 0.008 0.000 0.953 109 E CA -0.724 55.683 56.400 0.011 0.000 0.787 109 E CB 2.378 32.085 29.700 0.012 0.000 1.307 109 E HN -0.047 nan 8.360 nan 0.000 0.458 110 T N -1.779 112.779 114.554 0.008 0.000 2.864 110 T HA 0.386 4.736 4.350 0.000 0.000 0.299 110 T C -0.202 174.501 174.700 0.006 0.000 1.166 110 T CA -0.791 61.312 62.100 0.006 0.000 1.007 110 T CB 1.294 70.165 68.868 0.005 0.000 1.219 110 T HN 0.356 nan 8.240 nan 0.000 0.506 111 T N 1.650 116.207 114.554 0.005 0.000 2.871 111 T HA 0.123 4.473 4.350 0.000 0.000 0.296 111 T C 0.755 175.458 174.700 0.004 0.000 0.998 111 T CA -0.179 61.924 62.100 0.004 0.000 1.162 111 T CB -0.424 68.446 68.868 0.004 0.000 0.947 111 T HN 0.944 nan 8.240 nan 0.000 0.536 112 C N 8.646 127.949 119.300 0.005 0.000 2.638 112 C HA 0.184 4.645 4.460 0.000 0.000 0.410 112 C C -0.497 174.495 174.990 0.004 0.000 1.404 112 C CA -1.695 57.326 59.018 0.004 0.000 1.651 112 C CB -0.080 27.663 27.740 0.005 0.000 2.495 112 C HN 0.683 nan 8.230 nan 0.000 0.606 113 P HA -0.044 nan 4.420 nan 0.000 0.231 113 P C 0.980 178.281 177.300 0.002 0.000 1.168 113 P CA 1.144 64.246 63.100 0.003 0.000 0.779 113 P CB -0.016 31.685 31.700 0.002 0.000 0.844 114 N N 0.613 119.315 118.700 0.003 0.000 2.354 114 N HA -0.094 4.646 4.740 0.000 0.000 0.179 114 N C 1.270 176.782 175.510 0.003 0.000 1.021 114 N CA 1.266 54.317 53.050 0.003 0.000 0.887 114 N CB -0.448 38.041 38.487 0.003 0.000 0.974 114 N HN 0.203 nan 8.380 nan 0.000 0.437 115 C N -2.430 116.872 119.300 0.003 0.000 3.642 115 C HA 0.486 4.946 4.460 0.000 0.000 0.305 115 C C 0.314 175.305 174.990 0.003 0.000 1.492 115 C CA -0.784 58.236 59.018 0.003 0.000 1.809 115 C CB -1.117 26.625 27.740 0.003 0.000 2.639 115 C HN 0.258 nan 8.230 nan 0.000 0.672 116 N N 1.733 120.435 118.700 0.003 0.000 2.696 116 N HA -0.181 4.560 4.740 0.000 0.000 0.249 116 N C 1.225 176.737 175.510 0.003 0.000 1.090 116 N CA 1.975 55.027 53.050 0.003 0.000 0.716 116 N CB -1.470 37.018 38.487 0.002 0.000 1.020 116 N HN 1.507 nan 8.380 nan 0.000 0.548 117 G N -2.060 106.742 108.800 0.003 0.000 2.232 117 G HA2 -0.368 3.592 3.960 0.000 0.000 0.226 117 G HA3 -0.368 3.592 3.960 0.000 0.000 0.226 117 G C 1.040 175.942 174.900 0.003 0.000 0.996 117 G CA 1.144 46.246 45.100 0.004 0.000 0.626 117 G HN 1.009 nan 8.290 nan 0.000 0.509 118 S N 0.401 116.103 115.700 0.003 0.000 2.399 118 S HA 0.273 4.743 4.470 0.000 0.000 0.231 118 S C 2.638 177.240 174.600 0.003 0.000 1.022 118 S CA 1.987 60.189 58.200 0.003 0.000 0.983 118 S CB -0.489 62.712 63.200 0.003 0.000 0.803 118 S HN 2.521 nan 8.310 nan 0.000 0.480 119 G N 0.937 109.739 108.800 0.003 0.000 2.162 119 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 119 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 119 G C 0.103 175.005 174.900 0.003 0.000 0.976 119 G CA 0.257 45.359 45.100 0.004 0.000 0.655 119 G HN 0.587 nan 8.290 nan 0.000 0.533 120 R N -0.046 120.456 120.500 0.003 0.000 2.854 120 R HA 0.726 5.067 4.340 0.000 0.000 0.271 120 R C -0.344 175.957 176.300 0.002 0.000 0.996 120 R CA -0.819 55.282 56.100 0.003 0.000 0.961 120 R CB 1.578 31.880 30.300 0.002 0.000 1.182 120 R HN 0.382 nan 8.270 nan 0.000 0.479 121 E N 1.618 121.819 120.200 0.002 0.000 3.544 121 E HA 0.087 4.437 4.350 0.000 0.000 0.264 121 E C -0.867 175.734 176.600 0.002 0.000 1.225 121 E CA -0.188 56.214 56.400 0.002 0.000 1.045 121 E CB 0.493 30.194 29.700 0.002 0.000 1.338 121 E HN 0.308 nan 8.360 nan 0.000 0.395 122 E N 2.094 122.295 120.200 0.002 0.000 2.760 122 E HA -0.081 4.269 4.350 0.000 0.000 0.268 122 E C -1.605 174.996 176.600 0.002 0.000 0.935 122 E CA -0.254 56.147 56.400 0.002 0.000 0.960 122 E CB 0.319 30.020 29.700 0.002 0.000 0.931 122 E HN 0.423 nan 8.360 nan 0.000 0.483 123 P HA 0.195 nan 4.420 nan 0.000 0.243 123 P C -0.406 176.895 177.300 0.002 0.000 1.672 123 P CA 0.117 63.218 63.100 0.001 0.000 1.000 123 P CB 0.670 32.371 31.700 0.001 0.000 1.562 124 E N 1.285 121.486 120.200 0.002 0.000 2.299 124 E HA 0.411 4.761 4.350 0.000 0.000 0.265 124 E C -2.728 173.873 176.600 0.002 0.000 0.911 124 E CA -2.541 53.860 56.400 0.002 0.000 0.789 124 E CB 1.595 31.297 29.700 0.002 0.000 1.246 124 E HN 0.069 nan 8.360 nan 0.000 0.427 125 P HA -0.023 nan 4.420 nan 0.000 0.269 125 P C 0.289 177.591 177.300 0.003 0.000 1.209 125 P CA -0.229 62.873 63.100 0.003 0.000 0.776 125 P CB 0.472 32.174 31.700 0.003 0.000 0.876 126 C N 6.353 125.655 119.300 0.003 0.000 2.633 126 C HA 0.084 4.544 4.460 0.000 0.000 0.415 126 C C -0.552 174.441 174.990 0.004 0.000 1.393 126 C CA -1.206 57.814 59.018 0.003 0.000 1.700 126 C CB -0.829 26.913 27.740 0.003 0.000 2.541 126 C HN 0.494 nan 8.230 nan 0.000 0.603 127 P HA -0.071 nan 4.420 nan 0.000 0.229 127 P C 1.093 178.396 177.300 0.004 0.000 1.160 127 P CA 1.279 64.381 63.100 0.004 0.000 0.777 127 P CB -0.010 31.692 31.700 0.003 0.000 0.814 128 K N 0.382 120.785 120.400 0.004 0.000 2.305 128 K HA -0.010 4.310 4.320 0.000 0.000 0.199 128 K C 1.159 177.762 176.600 0.006 0.000 1.047 128 K CA 1.209 57.499 56.287 0.005 0.000 0.976 128 K CB 0.016 32.519 32.500 0.004 0.000 0.765 128 K HN 0.233 nan 8.250 nan 0.000 0.474 129 C N -1.058 118.245 119.300 0.006 0.000 3.512 129 C HA 0.400 4.861 4.460 0.000 0.000 0.276 129 C C 0.474 175.468 174.990 0.006 0.000 1.592 129 C CA -0.895 58.127 59.018 0.007 0.000 1.803 129 C CB -0.863 26.881 27.740 0.006 0.000 2.996 129 C HN 0.474 nan 8.230 nan 0.000 0.590 130 L N 1.939 123.166 121.223 0.006 0.000 3.742 130 L HA -0.044 4.296 4.340 0.000 0.000 0.431 130 L C 1.258 178.131 176.870 0.005 0.000 1.220 130 L CA 1.536 56.380 54.840 0.005 0.000 0.863 130 L CB -1.405 40.658 42.059 0.006 0.000 1.751 130 L HN 1.618 nan 8.230 nan 0.000 0.922 131 G N -1.326 107.477 108.800 0.005 0.000 2.184 131 G HA2 -0.411 3.549 3.960 0.000 0.000 0.264 131 G HA3 -0.411 3.549 3.960 0.000 0.000 0.264 131 G C 1.082 175.984 174.900 0.005 0.000 0.975 131 G CA 0.576 45.678 45.100 0.004 0.000 0.642 131 G HN 0.578 nan 8.290 nan 0.000 0.536 132 K N -0.126 120.277 120.400 0.005 0.000 2.296 132 K HA 0.328 4.648 4.320 0.000 0.000 0.200 132 K C 2.177 178.780 176.600 0.006 0.000 1.048 132 K CA 0.890 57.180 56.287 0.006 0.000 0.966 132 K CB -0.148 32.356 32.500 0.007 0.000 0.754 132 K HN 1.301 nan 8.250 nan 0.000 0.466 133 G N 1.012 109.816 108.800 0.005 0.000 2.205 133 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 133 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 133 G C 0.163 175.066 174.900 0.005 0.000 0.980 133 G CA 0.436 45.539 45.100 0.005 0.000 0.632 133 G HN 0.274 nan 8.290 nan 0.000 0.533 134 V N -1.154 118.764 119.914 0.006 0.000 3.102 134 V HA 0.915 5.035 4.120 0.000 0.000 0.312 134 V C 0.213 176.312 176.094 0.008 0.000 1.135 134 V CA -1.004 61.300 62.300 0.007 0.000 1.022 134 V CB 2.143 33.971 31.823 0.008 0.000 1.056 134 V HN 1.057 nan 8.190 nan 0.000 0.436 135 I N -0.252 120.323 120.570 0.008 0.000 2.957 135 I HA 0.688 4.858 4.170 0.000 0.000 0.310 135 I C -0.782 175.342 176.117 0.011 0.000 1.063 135 I CA -1.178 60.128 61.300 0.010 0.000 1.033 135 I CB 2.172 40.177 38.000 0.008 0.000 1.230 135 I HN 0.586 nan 8.210 nan 0.000 0.447 136 L N 2.497 123.728 121.223 0.014 0.000 2.375 136 L HA 0.402 4.742 4.340 0.000 0.000 0.271 136 L C 0.850 177.727 176.870 0.012 0.000 1.107 136 L CA -0.426 54.423 54.840 0.016 0.000 0.806 136 L CB 1.482 43.554 42.059 0.022 0.000 1.146 136 L HN 0.820 nan 8.230 nan 0.000 0.447 137 T N -1.069 113.492 114.554 0.012 0.000 2.810 137 T HA 0.398 4.748 4.350 0.000 0.000 0.277 137 T C 1.183 175.888 174.700 0.008 0.000 0.973 137 T CA -0.146 61.959 62.100 0.008 0.000 0.949 137 T CB 1.399 70.271 68.868 0.007 0.000 1.075 137 T HN 0.614 nan 8.240 nan 0.000 0.537 138 A N 0.186 123.007 122.820 0.003 0.000 1.883 138 A HA -0.143 4.177 4.320 0.000 0.000 0.217 138 A C 2.405 179.991 177.584 0.003 0.000 1.186 138 A CA 2.213 54.249 52.037 -0.001 0.000 0.624 138 A CB -1.398 17.598 19.000 -0.007 0.000 0.822 138 A HN 0.894 nan 8.150 nan 0.000 0.444 139 Q N -0.131 119.672 119.800 0.004 0.000 2.084 139 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 139 Q C 1.919 177.931 176.000 0.021 0.000 0.978 139 Q CA 2.264 58.072 55.803 0.007 0.000 0.844 139 Q CB -1.010 27.730 28.738 0.003 0.000 0.898 139 Q HN 0.491 nan 8.270 nan 0.000 0.426 140 G N -0.699 108.115 108.800 0.023 0.000 2.408 140 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 140 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 140 G C 1.553 176.482 174.900 0.049 0.000 1.150 140 G CA 0.869 45.990 45.100 0.034 0.000 0.776 140 G HN 0.445 nan 8.290 nan 0.000 0.542 141 S N -0.270 115.455 115.700 0.042 0.000 2.383 141 S HA -0.087 4.383 4.470 0.000 0.000 0.227 141 S C 2.492 177.143 174.600 0.086 0.000 1.026 141 S CA 2.047 60.281 58.200 0.057 0.000 0.981 141 S CB -0.438 62.780 63.200 0.030 0.000 0.818 141 S HN 0.350 nan 8.310 nan 0.000 0.472 142 T N 2.771 117.361 114.554 0.061 0.000 2.701 142 T HA 0.052 4.402 4.350 0.000 0.000 0.263 142 T C 1.719 176.509 174.700 0.150 0.000 1.040 142 T CA 1.442 63.587 62.100 0.074 0.000 1.147 142 T CB -0.381 68.499 68.868 0.020 0.000 0.865 142 T HN 0.309 nan 8.240 nan 0.000 0.426 143 L N 0.372 121.668 121.223 0.122 0.000 1.994 143 L HA -0.073 4.267 4.340 0.000 0.000 0.208 143 L C 2.502 179.505 176.870 0.222 0.000 1.071 143 L CA 0.950 55.893 54.840 0.173 0.000 0.745 143 L CB -0.647 41.479 42.059 0.112 0.000 0.892 143 L HN 0.216 nan 8.230 nan 0.000 0.431 144 L N -0.613 120.701 121.223 0.151 0.000 2.012 144 L HA -0.295 4.045 4.340 0.000 0.000 0.210 144 L C 2.738 179.683 176.870 0.124 0.000 1.073 144 L CA 1.880 56.789 54.840 0.114 0.000 0.748 144 L CB -0.897 41.211 42.059 0.082 0.000 0.891 144 L HN 0.307 nan 8.230 nan 0.000 0.431 145 H N -1.385 117.733 119.070 0.080 0.000 2.352 145 H HA -0.256 4.301 4.556 0.000 0.000 0.299 145 H C 2.108 177.500 175.328 0.107 0.000 1.097 145 H CA 2.273 58.361 56.048 0.066 0.000 1.311 145 H CB -0.239 29.562 29.762 0.065 0.000 1.377 145 H HN 0.489 nan 8.280 nan 0.000 0.504 146 F N 1.334 121.370 119.950 0.143 0.000 2.113 146 F HA -0.171 4.357 4.527 0.000 0.000 0.297 146 F C 2.350 178.226 175.800 0.128 0.000 1.103 146 F CA 0.992 59.086 58.000 0.157 0.000 1.248 146 F CB -0.535 38.556 39.000 0.152 0.000 0.999 146 F HN 0.031 nan 8.300 nan 0.000 0.475 147 I N 1.003 121.519 120.570 -0.090 0.000 2.127 147 I HA -0.293 3.877 4.170 0.000 0.000 0.241 147 I C 2.288 178.283 176.117 -0.204 0.000 1.075 147 I CA 1.574 62.750 61.300 -0.207 0.000 1.334 147 I CB -1.490 36.491 38.000 -0.033 0.000 1.040 147 I HN 0.223 nan 8.210 nan 0.000 0.405 148 K N 0.601 120.902 120.400 -0.165 0.000 2.063 148 K HA -0.220 4.100 4.320 0.000 0.000 0.208 148 K C 2.163 178.552 176.600 -0.353 0.000 1.048 148 K CA 1.366 57.529 56.287 -0.207 0.000 0.928 148 K CB -0.196 32.197 32.500 -0.180 0.000 0.713 148 K HN 0.228 nan 8.250 nan 0.000 0.442 149 K N 0.496 120.626 120.400 -0.449 0.000 2.063 149 K HA -0.177 4.143 4.320 0.000 0.000 0.208 149 K C 1.700 177.880 176.600 -0.699 0.000 1.048 149 K CA 1.426 57.337 56.287 -0.626 0.000 0.928 149 K CB 0.016 32.162 32.500 -0.591 0.000 0.713 149 K HN 0.357 nan 8.250 nan 0.000 0.442 150 H N -0.869 117.958 119.070 -0.405 0.000 2.551 150 H HA 0.104 4.660 4.556 0.000 0.000 0.266 150 H C 1.577 176.815 175.328 -0.150 0.000 0.964 150 H CA 0.685 56.564 56.048 -0.283 0.000 1.180 150 H CB 0.551 30.059 29.762 -0.422 0.000 1.408 150 H HN 0.227 nan 8.280 nan 0.000 0.563 151 I N -0.768 119.757 120.570 -0.076 0.000 4.181 151 I HA -0.059 4.112 4.170 0.000 0.000 0.331 151 I C 0.785 176.942 176.117 0.068 0.000 1.312 151 I CA 0.114 61.411 61.300 -0.005 0.000 1.146 151 I CB 0.295 38.271 38.000 -0.040 0.000 1.074 151 I HN 0.243 nan 8.210 nan 0.000 0.402 152 H N 0.909 119.916 119.070 -0.105 0.000 4.211 152 H HA -0.227 4.329 4.556 0.000 0.000 0.187 152 H C 0.228 175.514 175.328 -0.070 0.000 0.900 152 H CA 1.740 57.732 56.048 -0.094 0.000 1.223 152 H CB -0.834 28.881 29.762 -0.078 0.000 1.072 152 H HN 0.527 nan 8.280 nan 0.000 0.354 153 E N 0.000 120.221 120.200 0.035 0.000 0.000 153 E HA 0.000 4.350 4.350 0.000 0.000 0.000 153 E CA 0.000 56.407 56.400 0.011 0.000 0.000 153 E CB 0.000 29.709 29.700 0.014 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000