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_6 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 -0.002 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 1.178 121.090 119.914 -0.003 0.000 2.453 102 V HA 0.074 4.192 4.120 -0.003 0.000 0.247 102 V C 0.938 177.029 176.094 -0.004 0.000 1.048 102 V CA 1.337 63.634 62.300 -0.005 0.000 1.049 102 V CB -0.308 31.511 31.823 -0.008 0.000 0.672 102 V HN 0.669 nan 8.190 nan 0.000 0.457 103 I N 0.369 120.938 120.570 -0.002 0.000 2.410 103 I HA 0.620 4.789 4.170 -0.003 0.000 0.286 103 I C -0.081 176.038 176.117 0.003 0.000 1.009 103 I CA -0.305 60.995 61.300 -0.000 0.000 1.111 103 I CB 1.479 39.479 38.000 0.000 0.000 1.262 103 I HN 0.119 nan 8.210 nan 0.000 0.443 104 A N 4.116 126.937 122.820 0.003 0.000 2.281 104 A HA 0.547 4.865 4.320 -0.003 0.000 0.329 104 A C 1.097 178.685 177.584 0.006 0.000 1.122 104 A CA -0.362 51.677 52.037 0.004 0.000 0.850 104 A CB 0.868 19.869 19.000 0.003 0.000 1.207 104 A HN 0.718 nan 8.150 nan 0.000 0.495 105 T N 0.846 115.403 114.554 0.006 0.000 2.685 105 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 105 T C 1.277 175.981 174.700 0.007 0.000 1.034 105 T CA 2.388 64.493 62.100 0.008 0.000 1.149 105 T CB -0.457 68.415 68.868 0.007 0.000 0.860 105 T HN 0.906 nan 8.240 nan 0.000 0.449 106 D N 1.049 121.452 120.400 0.005 0.000 2.371 106 D HA -0.072 4.566 4.640 -0.003 0.000 0.221 106 D C 1.179 177.482 176.300 0.004 0.000 0.986 106 D CA 0.527 54.530 54.000 0.005 0.000 0.899 106 D CB -0.410 40.392 40.800 0.003 0.000 0.902 106 D HN 0.222 nan 8.370 nan 0.000 0.530 107 D N -0.372 120.031 120.400 0.004 0.000 2.347 107 D HA 0.080 4.718 4.640 -0.003 0.000 0.213 107 D C 1.786 178.089 176.300 0.006 0.000 0.985 107 D CA 0.354 54.357 54.000 0.004 0.000 0.879 107 D CB 0.409 41.211 40.800 0.002 0.000 0.919 107 D HN 0.336 nan 8.370 nan 0.000 0.526 108 L N -0.198 121.030 121.223 0.009 0.000 2.547 108 L HA 0.225 4.563 4.340 -0.003 0.000 0.218 108 L C 0.706 177.584 176.870 0.014 0.000 1.048 108 L CA 0.126 54.974 54.840 0.013 0.000 0.859 108 L CB 0.356 42.424 42.059 0.016 0.000 1.128 108 L HN -0.081 nan 8.230 nan 0.000 0.483 109 E N -0.178 120.029 120.200 0.011 0.000 2.383 109 E HA 0.548 4.897 4.350 -0.003 0.000 0.275 109 E C -1.128 175.477 176.600 0.008 0.000 0.918 109 E CA -0.767 55.640 56.400 0.011 0.000 0.764 109 E CB 2.282 31.989 29.700 0.012 0.000 1.252 109 E HN -0.043 nan 8.360 nan 0.000 0.449 110 T N -1.471 113.087 114.554 0.007 0.000 2.883 110 T HA 0.411 4.759 4.350 -0.003 0.000 0.296 110 T C -0.118 174.585 174.700 0.005 0.000 1.117 110 T CA -0.816 61.287 62.100 0.006 0.000 1.006 110 T CB 1.345 70.216 68.868 0.004 0.000 1.191 110 T HN 0.360 nan 8.240 nan 0.000 0.508 111 T N 1.586 116.143 114.554 0.005 0.000 2.902 111 T HA 0.143 4.491 4.350 -0.003 0.000 0.301 111 T C 0.732 175.434 174.700 0.004 0.000 1.012 111 T CA -0.275 61.827 62.100 0.004 0.000 1.151 111 T CB -0.343 68.527 68.868 0.004 0.000 0.946 111 T HN 0.952 nan 8.240 nan 0.000 0.542 112 C N 8.312 127.614 119.300 0.005 0.000 2.648 112 C HA 0.199 4.658 4.460 -0.003 0.000 0.415 112 C C -0.487 174.506 174.990 0.004 0.000 1.366 112 C CA -1.756 57.264 59.018 0.004 0.000 1.756 112 C CB -0.118 27.625 27.740 0.005 0.000 2.549 112 C HN 0.683 nan 8.230 nan 0.000 0.597 113 P HA -0.047 nan 4.420 nan 0.000 0.237 113 P C 0.852 178.153 177.300 0.002 0.000 1.178 113 P CA 1.129 64.230 63.100 0.003 0.000 0.766 113 P CB 0.058 31.759 31.700 0.002 0.000 0.876 114 N N 0.944 119.646 118.700 0.003 0.000 2.220 114 N HA -0.084 4.654 4.740 -0.003 0.000 0.182 114 N C 1.436 176.948 175.510 0.003 0.000 1.023 114 N CA 1.464 54.516 53.050 0.003 0.000 0.856 114 N CB -0.631 37.858 38.487 0.003 0.000 0.997 114 N HN 0.171 nan 8.380 nan 0.000 0.429 115 C N -1.390 117.912 119.300 0.003 0.000 3.183 115 C HA 0.521 4.979 4.460 -0.003 0.000 0.285 115 C C 0.438 175.429 174.990 0.003 0.000 1.313 115 C CA -0.571 58.449 59.018 0.003 0.000 1.711 115 C CB -1.224 26.518 27.740 0.003 0.000 2.135 115 C HN 0.355 nan 8.230 nan 0.000 0.651 116 N N 1.107 119.809 118.700 0.003 0.000 2.713 116 N HA -0.141 4.597 4.740 -0.003 0.000 0.251 116 N C 1.074 176.586 175.510 0.003 0.000 1.117 116 N CA 2.292 55.343 53.050 0.003 0.000 0.770 116 N CB -1.593 36.895 38.487 0.002 0.000 1.137 116 N HN 1.487 nan 8.380 nan 0.000 0.566 117 G N -2.660 106.142 108.800 0.003 0.000 2.195 117 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.224 117 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.224 117 G C 0.979 175.881 174.900 0.004 0.000 0.990 117 G CA 1.101 46.203 45.100 0.004 0.000 0.639 117 G HN 1.079 nan 8.290 nan 0.000 0.514 118 S N 0.158 115.860 115.700 0.003 0.000 2.406 118 S HA 0.327 4.795 4.470 -0.003 0.000 0.228 118 S C 2.471 177.073 174.600 0.003 0.000 1.020 118 S CA 1.739 59.941 58.200 0.003 0.000 0.965 118 S CB -0.312 62.890 63.200 0.003 0.000 0.798 118 S HN 2.405 nan 8.310 nan 0.000 0.488 119 G N 1.290 110.092 108.800 0.004 0.000 2.153 119 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.252 119 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.252 119 G C -0.028 174.875 174.900 0.004 0.000 0.994 119 G CA 0.238 45.341 45.100 0.004 0.000 0.698 119 G HN 0.572 nan 8.290 nan 0.000 0.521 120 R N -0.187 120.315 120.500 0.003 0.000 2.628 120 R HA 0.578 4.917 4.340 -0.003 0.000 0.288 120 R C -0.592 175.709 176.300 0.003 0.000 0.980 120 R CA -0.827 55.275 56.100 0.003 0.000 0.891 120 R CB 1.709 32.011 30.300 0.003 0.000 1.188 120 R HN 0.413 nan 8.270 nan 0.000 0.450 121 E N 2.326 122.528 120.200 0.003 0.000 3.898 121 E HA 0.097 4.446 4.350 -0.003 0.000 0.219 121 E C -0.716 175.885 176.600 0.002 0.000 1.207 121 E CA -0.278 56.124 56.400 0.002 0.000 1.240 121 E CB 0.520 30.221 29.700 0.002 0.000 1.239 121 E HN 0.293 nan 8.360 nan 0.000 0.422 122 E N 1.857 122.058 120.200 0.002 0.000 3.048 122 E HA -0.124 4.224 4.350 -0.003 0.000 0.280 122 E C -1.608 174.993 176.600 0.002 0.000 0.905 122 E CA -0.064 56.337 56.400 0.002 0.000 0.977 122 E CB 0.292 29.993 29.700 0.002 0.000 0.954 122 E HN 0.437 nan 8.360 nan 0.000 0.500 123 P HA 0.151 nan 4.420 nan 0.000 0.258 123 P C -0.208 177.094 177.300 0.002 0.000 1.416 123 P CA 0.223 63.324 63.100 0.002 0.000 0.927 123 P CB 0.708 32.409 31.700 0.002 0.000 1.444 124 E N 1.239 121.440 120.200 0.002 0.000 2.281 124 E HA 0.435 4.784 4.350 -0.003 0.000 0.257 124 E C -2.623 173.979 176.600 0.003 0.000 0.971 124 E CA -2.455 53.946 56.400 0.002 0.000 0.839 124 E CB 0.689 30.390 29.700 0.002 0.000 1.238 124 E HN 0.085 nan 8.360 nan 0.000 0.412 125 P HA 0.062 nan 4.420 nan 0.000 0.278 125 P C 0.093 177.395 177.300 0.003 0.000 1.238 125 P CA -0.417 62.685 63.100 0.003 0.000 0.794 125 P CB 0.631 32.333 31.700 0.004 0.000 0.955 126 C N 5.810 125.112 119.300 0.004 0.000 2.648 126 C HA 0.100 4.558 4.460 -0.003 0.000 0.406 126 C C -0.904 174.088 174.990 0.004 0.000 1.406 126 C CA -1.131 57.889 59.018 0.004 0.000 1.610 126 C CB -1.280 26.462 27.740 0.004 0.000 2.451 126 C HN 0.451 nan 8.230 nan 0.000 0.608 127 P HA -0.146 nan 4.420 nan 0.000 0.218 127 P C 1.495 178.798 177.300 0.005 0.000 1.148 127 P CA 1.522 64.624 63.100 0.004 0.000 0.822 127 P CB -0.016 31.686 31.700 0.004 0.000 0.784 128 K N -0.240 120.163 120.400 0.005 0.000 2.155 128 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 128 K C 1.227 177.831 176.600 0.007 0.000 1.052 128 K CA 1.646 57.937 56.287 0.006 0.000 0.948 128 K CB -0.173 32.330 32.500 0.005 0.000 0.728 128 K HN 0.282 nan 8.250 nan 0.000 0.448 129 C N -0.855 118.449 119.300 0.006 0.000 3.491 129 C HA 0.437 4.896 4.460 -0.003 0.000 0.298 129 C C 0.686 175.681 174.990 0.007 0.000 1.424 129 C CA -0.834 58.189 59.018 0.007 0.000 1.772 129 C CB -0.209 27.535 27.740 0.007 0.000 2.447 129 C HN 0.427 nan 8.230 nan 0.000 0.670 130 L N 1.414 122.641 121.223 0.007 0.000 4.001 130 L HA -0.197 4.141 4.340 -0.003 0.000 0.413 130 L C 1.491 178.365 176.870 0.006 0.000 1.185 130 L CA 1.462 56.306 54.840 0.006 0.000 0.963 130 L CB -2.292 39.771 42.059 0.007 0.000 1.976 130 L HN 1.174 nan 8.230 nan 0.000 0.939 131 G N -1.136 107.667 108.800 0.005 0.000 2.159 131 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.256 131 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.256 131 G C 1.106 176.009 174.900 0.005 0.000 0.977 131 G CA 0.601 45.704 45.100 0.005 0.000 0.652 131 G HN 0.467 nan 8.290 nan 0.000 0.531 132 K N -0.250 120.154 120.400 0.006 0.000 2.243 132 K HA 0.320 4.639 4.320 -0.003 0.000 0.201 132 K C 2.155 178.759 176.600 0.006 0.000 1.051 132 K CA 0.841 57.132 56.287 0.007 0.000 0.970 132 K CB -0.052 32.453 32.500 0.008 0.000 0.755 132 K HN 1.288 nan 8.250 nan 0.000 0.465 133 G N 1.290 110.094 108.800 0.006 0.000 2.176 133 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.253 133 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.253 133 G C 0.132 175.035 174.900 0.006 0.000 0.979 133 G CA 0.404 45.507 45.100 0.005 0.000 0.641 133 G HN 0.273 nan 8.290 nan 0.000 0.530 134 V N -1.020 118.898 119.914 0.007 0.000 2.962 134 V HA 0.908 5.026 4.120 -0.003 0.000 0.313 134 V C 0.207 176.306 176.094 0.009 0.000 1.099 134 V CA -1.024 61.281 62.300 0.007 0.000 0.971 134 V CB 2.083 33.911 31.823 0.008 0.000 1.028 134 V HN 1.083 nan 8.190 nan 0.000 0.430 135 I N 0.608 121.183 120.570 0.008 0.000 2.797 135 I HA 0.681 4.849 4.170 -0.003 0.000 0.307 135 I C -0.599 175.524 176.117 0.011 0.000 1.033 135 I CA -1.140 60.165 61.300 0.009 0.000 1.071 135 I CB 2.030 40.035 38.000 0.008 0.000 1.255 135 I HN 0.592 nan 8.210 nan 0.000 0.445 136 L N 2.887 124.118 121.223 0.013 0.000 2.371 136 L HA 0.372 4.711 4.340 -0.003 0.000 0.272 136 L C 0.788 177.664 176.870 0.011 0.000 1.124 136 L CA -0.456 54.394 54.840 0.015 0.000 0.816 136 L CB 1.330 43.402 42.059 0.021 0.000 1.129 136 L HN 0.824 nan 8.230 nan 0.000 0.448 137 T N -1.038 113.523 114.554 0.011 0.000 2.847 137 T HA 0.393 4.742 4.350 -0.003 0.000 0.279 137 T C 1.176 175.880 174.700 0.007 0.000 0.984 137 T CA -0.170 61.935 62.100 0.007 0.000 0.988 137 T CB 1.573 70.445 68.868 0.006 0.000 1.040 137 T HN 0.623 nan 8.240 nan 0.000 0.528 138 A N 0.337 123.159 122.820 0.002 0.000 1.892 138 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 138 A C 2.393 179.978 177.584 0.003 0.000 1.188 138 A CA 2.225 54.261 52.037 -0.002 0.000 0.631 138 A CB -1.364 17.632 19.000 -0.007 0.000 0.822 138 A HN 0.893 nan 8.150 nan 0.000 0.447 139 Q N -0.157 119.645 119.800 0.003 0.000 2.084 139 Q HA -0.036 4.303 4.340 -0.003 0.000 0.202 139 Q C 1.937 177.948 176.000 0.019 0.000 0.978 139 Q CA 2.251 58.057 55.803 0.005 0.000 0.844 139 Q CB -1.026 27.712 28.738 0.001 0.000 0.898 139 Q HN 0.498 nan 8.270 nan 0.000 0.426 140 G N -0.628 108.184 108.800 0.021 0.000 2.418 140 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.217 140 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.217 140 G C 1.568 176.497 174.900 0.048 0.000 1.158 140 G CA 0.956 46.075 45.100 0.032 0.000 0.771 140 G HN 0.456 nan 8.290 nan 0.000 0.545 141 S N -0.266 115.459 115.700 0.041 0.000 2.368 141 S HA -0.107 4.361 4.470 -0.003 0.000 0.224 141 S C 2.497 177.147 174.600 0.083 0.000 1.029 141 S CA 2.150 60.383 58.200 0.055 0.000 0.988 141 S CB -0.574 62.641 63.200 0.027 0.000 0.838 141 S HN 0.336 nan 8.310 nan 0.000 0.462 142 T N 2.588 117.176 114.554 0.058 0.000 2.746 142 T HA 0.040 4.388 4.350 -0.003 0.000 0.267 142 T C 1.687 176.474 174.700 0.146 0.000 1.039 142 T CA 1.421 63.566 62.100 0.075 0.000 1.142 142 T CB -0.323 68.559 68.868 0.024 0.000 0.866 142 T HN 0.314 nan 8.240 nan 0.000 0.444 143 L N 0.125 121.417 121.223 0.116 0.000 2.027 143 L HA -0.012 4.327 4.340 -0.003 0.000 0.206 143 L C 2.423 179.418 176.870 0.208 0.000 1.074 143 L CA 0.751 55.683 54.840 0.154 0.000 0.745 143 L CB -0.480 41.635 42.059 0.093 0.000 0.898 143 L HN 0.220 nan 8.230 nan 0.000 0.433 144 L N -0.719 120.594 121.223 0.149 0.000 2.083 144 L HA -0.257 4.081 4.340 -0.003 0.000 0.209 144 L C 2.661 179.610 176.870 0.131 0.000 1.083 144 L CA 1.755 56.666 54.840 0.119 0.000 0.752 144 L CB -0.814 41.296 42.059 0.085 0.000 0.899 144 L HN 0.291 nan 8.230 nan 0.000 0.433 145 H N -1.530 117.591 119.070 0.084 0.000 2.353 145 H HA -0.240 4.315 4.556 -0.002 0.000 0.300 145 H C 2.137 177.528 175.328 0.106 0.000 1.090 145 H CA 2.181 58.270 56.048 0.068 0.000 1.327 145 H CB -0.189 29.613 29.762 0.068 0.000 1.383 145 H HN 0.434 nan 8.280 nan 0.000 0.508 146 F N 1.430 121.460 119.950 0.134 0.000 2.075 146 F HA -0.218 4.309 4.527 -0.001 0.000 0.297 146 F C 2.367 178.236 175.800 0.116 0.000 1.113 146 F CA 1.176 59.261 58.000 0.142 0.000 1.218 146 F CB -0.530 38.549 39.000 0.133 0.000 0.984 146 F HN 0.049 nan 8.300 nan 0.000 0.472 147 I N 0.984 121.540 120.570 -0.023 0.000 2.127 147 I HA -0.296 3.872 4.170 -0.003 0.000 0.241 147 I C 2.342 178.349 176.117 -0.183 0.000 1.075 147 I CA 1.547 62.757 61.300 -0.150 0.000 1.334 147 I CB -1.453 36.554 38.000 0.012 0.000 1.040 147 I HN 0.237 nan 8.210 nan 0.000 0.405 148 K N 0.534 120.844 120.400 -0.149 0.000 2.063 148 K HA -0.236 4.083 4.320 -0.003 0.000 0.208 148 K C 2.148 178.550 176.600 -0.330 0.000 1.048 148 K CA 1.411 57.586 56.287 -0.188 0.000 0.928 148 K CB -0.207 32.197 32.500 -0.161 0.000 0.713 148 K HN 0.269 nan 8.250 nan 0.000 0.442 149 K N 0.541 120.670 120.400 -0.452 0.000 2.032 149 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 149 K C 1.840 177.965 176.600 -0.792 0.000 1.048 149 K CA 1.461 57.352 56.287 -0.660 0.000 0.927 149 K CB -0.024 32.080 32.500 -0.660 0.000 0.712 149 K HN 0.342 nan 8.250 nan 0.000 0.441 150 H N -0.591 118.189 119.070 -0.483 0.000 2.512 150 H HA 0.068 4.622 4.556 -0.003 0.000 0.279 150 H C 1.872 177.097 175.328 -0.171 0.000 0.999 150 H CA 0.939 56.777 56.048 -0.349 0.000 1.283 150 H CB 0.413 29.889 29.762 -0.478 0.000 1.421 150 H HN 0.241 nan 8.280 nan 0.000 0.554 151 I N -0.561 119.958 120.570 -0.085 0.000 3.854 151 I HA -0.071 4.097 4.170 -0.003 0.000 0.312 151 I C 0.410 176.579 176.117 0.087 0.000 1.273 151 I CA 0.236 61.539 61.300 0.005 0.000 1.298 151 I CB 0.201 38.184 38.000 -0.029 0.000 1.071 151 I HN 0.272 nan 8.210 nan 0.000 0.428 152 H N 1.055 120.059 119.070 -0.110 0.000 3.080 152 H HA -0.176 4.379 4.556 -0.002 0.000 0.254 152 H C 0.184 175.466 175.328 -0.077 0.000 1.179 152 H CA 1.226 57.213 56.048 -0.102 0.000 1.144 152 H CB -0.850 28.862 29.762 -0.084 0.000 1.261 152 H HN 0.539 nan 8.280 nan 0.000 0.333 153 E N 0.000 120.197 120.200 -0.005 0.000 0.000 153 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 153 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 153 E CB 0.000 29.701 29.700 0.002 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000