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_Q 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 55.299 55.300 -0.001 0.000 0.988 101 M CB 0.000 32.600 32.600 0.000 0.000 1.302 102 V N 0.949 120.861 119.914 -0.004 0.000 2.515 102 V HA 0.038 4.158 4.120 0.000 0.000 0.250 102 V C 0.888 176.979 176.094 -0.005 0.000 1.058 102 V CA 1.509 63.805 62.300 -0.006 0.000 1.064 102 V CB -0.293 31.525 31.823 -0.008 0.000 0.675 102 V HN 0.623 nan 8.190 nan 0.000 0.461 103 I N 0.207 120.776 120.570 -0.003 0.000 2.476 103 I HA 0.549 4.719 4.170 0.000 0.000 0.281 103 I C -0.033 176.085 176.117 0.002 0.000 1.040 103 I CA -0.297 61.002 61.300 -0.001 0.000 1.094 103 I CB 1.397 39.397 38.000 -0.001 0.000 1.219 103 I HN 0.108 nan 8.210 nan 0.000 0.450 104 A N 4.088 126.909 122.820 0.002 0.000 2.252 104 A HA 0.511 4.831 4.320 0.000 0.000 0.305 104 A C 1.200 178.787 177.584 0.005 0.000 1.097 104 A CA -0.238 51.801 52.037 0.003 0.000 0.849 104 A CB 0.651 19.653 19.000 0.002 0.000 1.142 104 A HN 0.682 nan 8.150 nan 0.000 0.499 105 T N 0.796 115.354 114.554 0.006 0.000 2.684 105 T HA -0.171 4.179 4.350 0.000 0.000 0.267 105 T C 1.289 175.993 174.700 0.007 0.000 1.036 105 T CA 2.230 64.334 62.100 0.007 0.000 1.148 105 T CB -0.466 68.406 68.868 0.007 0.000 0.863 105 T HN 0.899 nan 8.240 nan 0.000 0.436 106 D N 1.189 121.592 120.400 0.005 0.000 2.378 106 D HA -0.085 4.555 4.640 0.000 0.000 0.222 106 D C 1.136 177.438 176.300 0.004 0.000 0.980 106 D CA 0.589 54.591 54.000 0.004 0.000 0.907 106 D CB -0.380 40.422 40.800 0.003 0.000 0.899 106 D HN 0.286 nan 8.370 nan 0.000 0.527 107 D N -0.383 120.020 120.400 0.004 0.000 2.348 107 D HA 0.107 4.747 4.640 0.000 0.000 0.211 107 D C 1.800 178.103 176.300 0.006 0.000 0.998 107 D CA 0.189 54.191 54.000 0.003 0.000 0.873 107 D CB 0.630 41.431 40.800 0.001 0.000 0.925 107 D HN 0.328 nan 8.370 nan 0.000 0.524 108 L N 0.033 121.261 121.223 0.008 0.000 2.547 108 L HA 0.187 4.527 4.340 0.000 0.000 0.218 108 L C 0.743 177.621 176.870 0.014 0.000 1.048 108 L CA 0.190 55.037 54.840 0.013 0.000 0.859 108 L CB 0.450 42.518 42.059 0.015 0.000 1.128 108 L HN -0.086 nan 8.230 nan 0.000 0.483 109 E N -0.170 120.036 120.200 0.011 0.000 2.367 109 E HA 0.541 4.891 4.350 0.000 0.000 0.273 109 E C -1.111 175.494 176.600 0.008 0.000 0.903 109 E CA -0.758 55.649 56.400 0.011 0.000 0.764 109 E CB 2.248 31.956 29.700 0.012 0.000 1.252 109 E HN -0.047 nan 8.360 nan 0.000 0.446 110 T N -1.357 113.202 114.554 0.007 0.000 2.906 110 T HA 0.385 4.735 4.350 0.000 0.000 0.295 110 T C -0.069 174.634 174.700 0.006 0.000 1.075 110 T CA -0.849 61.254 62.100 0.006 0.000 1.005 110 T CB 1.306 70.177 68.868 0.005 0.000 1.136 110 T HN 0.373 nan 8.240 nan 0.000 0.498 111 T N 1.613 116.170 114.554 0.005 0.000 2.866 111 T HA 0.070 4.420 4.350 0.000 0.000 0.293 111 T C 0.812 175.515 174.700 0.005 0.000 1.005 111 T CA -0.249 61.853 62.100 0.004 0.000 1.162 111 T CB -0.522 68.349 68.868 0.004 0.000 0.968 111 T HN 0.961 nan 8.240 nan 0.000 0.530 112 C N 8.514 127.817 119.300 0.005 0.000 2.638 112 C HA 0.157 4.617 4.460 0.000 0.000 0.410 112 C C -0.291 174.702 174.990 0.004 0.000 1.404 112 C CA -1.740 57.281 59.018 0.005 0.000 1.651 112 C CB -0.119 27.624 27.740 0.005 0.000 2.495 112 C HN 0.693 nan 8.230 nan 0.000 0.606 113 P HA -0.112 nan 4.420 nan 0.000 0.221 113 P C 1.321 178.623 177.300 0.003 0.000 1.150 113 P CA 1.266 64.368 63.100 0.003 0.000 0.800 113 P CB -0.082 31.620 31.700 0.003 0.000 0.787 114 N N 0.911 119.613 118.700 0.003 0.000 2.135 114 N HA -0.109 4.631 4.740 0.000 0.000 0.186 114 N C 1.488 177.000 175.510 0.003 0.000 1.027 114 N CA 1.881 54.933 53.050 0.003 0.000 0.849 114 N CB -0.404 38.085 38.487 0.004 0.000 1.002 114 N HN 0.202 nan 8.380 nan 0.000 0.425 115 C N -0.893 118.409 119.300 0.003 0.000 3.038 115 C HA 0.426 4.886 4.460 0.000 0.000 0.279 115 C C 0.842 175.834 174.990 0.003 0.000 1.276 115 C CA -0.399 58.621 59.018 0.003 0.000 1.697 115 C CB -1.434 26.308 27.740 0.003 0.000 2.032 115 C HN 0.474 nan 8.230 nan 0.000 0.636 116 N N 0.999 119.701 118.700 0.003 0.000 2.721 116 N HA -0.094 4.646 4.740 0.000 0.000 0.249 116 N C 0.998 176.509 175.510 0.003 0.000 1.072 116 N CA 1.720 54.772 53.050 0.003 0.000 0.710 116 N CB -1.373 37.115 38.487 0.002 0.000 0.993 116 N HN 1.668 nan 8.380 nan 0.000 0.547 117 G N -2.839 105.963 108.800 0.003 0.000 2.194 117 G HA2 -0.321 3.639 3.960 0.000 0.000 0.236 117 G HA3 -0.321 3.639 3.960 0.000 0.000 0.236 117 G C 0.998 175.901 174.900 0.004 0.000 0.987 117 G CA 1.048 46.151 45.100 0.004 0.000 0.635 117 G HN 1.406 nan 8.290 nan 0.000 0.520 118 S N -0.114 115.588 115.700 0.003 0.000 2.406 118 S HA 0.343 4.813 4.470 0.000 0.000 0.228 118 S C 2.542 177.144 174.600 0.003 0.000 1.020 118 S CA 1.807 60.008 58.200 0.003 0.000 0.965 118 S CB -0.190 63.011 63.200 0.003 0.000 0.798 118 S HN 2.432 nan 8.310 nan 0.000 0.488 119 G N 1.100 109.902 108.800 0.004 0.000 2.179 119 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 119 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 119 G C 0.099 175.001 174.900 0.004 0.000 0.977 119 G CA 0.224 45.327 45.100 0.004 0.000 0.641 119 G HN 0.573 nan 8.290 nan 0.000 0.533 120 R N 0.084 120.586 120.500 0.003 0.000 2.803 120 R HA 0.679 5.019 4.340 0.000 0.000 0.276 120 R C -0.280 176.021 176.300 0.003 0.000 0.978 120 R CA -0.711 55.391 56.100 0.003 0.000 0.939 120 R CB 1.573 31.875 30.300 0.003 0.000 1.179 120 R HN 0.417 nan 8.270 nan 0.000 0.472 121 E N 1.896 122.098 120.200 0.003 0.000 4.139 121 E HA 0.077 4.427 4.350 0.000 0.000 0.227 121 E C -0.803 175.798 176.600 0.002 0.000 1.187 121 E CA -0.222 56.180 56.400 0.003 0.000 1.324 121 E CB 0.457 30.159 29.700 0.003 0.000 1.207 121 E HN 0.327 nan 8.360 nan 0.000 0.422 122 E N 1.777 121.979 120.200 0.002 0.000 3.513 122 E HA -0.140 4.210 4.350 0.000 0.000 0.295 122 E C -1.654 174.947 176.600 0.002 0.000 0.838 122 E CA 0.216 56.617 56.400 0.002 0.000 0.995 122 E CB 0.262 29.963 29.700 0.002 0.000 0.968 122 E HN 0.425 nan 8.360 nan 0.000 0.532 123 P HA 0.179 nan 4.420 nan 0.000 0.249 123 P C -0.322 176.979 177.300 0.002 0.000 1.583 123 P CA 0.167 63.268 63.100 0.002 0.000 0.988 123 P CB 0.694 32.395 31.700 0.002 0.000 1.530 124 E N 1.201 121.402 120.200 0.002 0.000 2.281 124 E HA 0.417 4.767 4.350 0.000 0.000 0.262 124 E C -2.675 173.926 176.600 0.003 0.000 0.933 124 E CA -2.529 53.873 56.400 0.002 0.000 0.809 124 E CB 1.208 30.910 29.700 0.003 0.000 1.242 124 E HN 0.058 nan 8.360 nan 0.000 0.418 125 P HA -0.023 nan 4.420 nan 0.000 0.269 125 P C 0.246 177.548 177.300 0.004 0.000 1.215 125 P CA -0.262 62.840 63.100 0.003 0.000 0.780 125 P CB 0.476 32.179 31.700 0.004 0.000 0.898 126 C N 5.132 124.435 119.300 0.004 0.000 2.633 126 C HA 0.134 4.594 4.460 0.000 0.000 0.415 126 C C -0.958 174.035 174.990 0.005 0.000 1.393 126 C CA -1.241 57.780 59.018 0.004 0.000 1.700 126 C CB -1.001 26.741 27.740 0.004 0.000 2.541 126 C HN 0.445 nan 8.230 nan 0.000 0.603 127 P HA -0.077 nan 4.420 nan 0.000 0.222 127 P C 1.296 178.600 177.300 0.006 0.000 1.147 127 P CA 1.292 64.395 63.100 0.005 0.000 0.790 127 P CB -0.024 31.679 31.700 0.005 0.000 0.780 128 K N -0.173 120.231 120.400 0.006 0.000 2.243 128 K HA -0.028 4.292 4.320 0.000 0.000 0.201 128 K C 1.047 177.651 176.600 0.008 0.000 1.051 128 K CA 1.313 57.604 56.287 0.007 0.000 0.970 128 K CB -0.019 32.484 32.500 0.006 0.000 0.755 128 K HN 0.250 nan 8.250 nan 0.000 0.465 129 C N -1.130 118.174 119.300 0.007 0.000 3.385 129 C HA 0.470 4.930 4.460 0.000 0.000 0.288 129 C C 0.817 175.812 174.990 0.008 0.000 1.429 129 C CA -0.831 58.192 59.018 0.008 0.000 1.778 129 C CB -0.892 26.853 27.740 0.007 0.000 2.503 129 C HN 0.469 nan 8.230 nan 0.000 0.646 130 L N 1.353 122.581 121.223 0.007 0.000 3.839 130 L HA -0.237 4.103 4.340 0.000 0.000 0.416 130 L C 1.554 178.427 176.870 0.006 0.000 1.195 130 L CA 1.085 55.929 54.840 0.007 0.000 0.946 130 L CB -1.781 40.283 42.059 0.007 0.000 1.891 130 L HN 0.974 nan 8.230 nan 0.000 0.963 131 G N -1.254 107.549 108.800 0.006 0.000 2.176 131 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 131 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 131 G C 0.826 175.730 174.900 0.005 0.000 0.979 131 G CA 0.500 45.603 45.100 0.005 0.000 0.641 131 G HN 0.486 nan 8.290 nan 0.000 0.530 132 K N 0.131 120.535 120.400 0.006 0.000 2.296 132 K HA 0.330 4.650 4.320 0.000 0.000 0.200 132 K C 2.089 178.692 176.600 0.006 0.000 1.048 132 K CA 0.810 57.102 56.287 0.007 0.000 0.966 132 K CB -0.107 32.398 32.500 0.008 0.000 0.754 132 K HN 1.347 nan 8.250 nan 0.000 0.466 133 G N 1.257 110.061 108.800 0.006 0.000 2.179 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 133 G C 0.105 175.009 174.900 0.006 0.000 0.977 133 G CA 0.401 45.504 45.100 0.005 0.000 0.641 133 G HN 0.298 nan 8.290 nan 0.000 0.533 134 V N -1.683 118.235 119.914 0.007 0.000 3.049 134 V HA 0.910 5.030 4.120 0.000 0.000 0.309 134 V C 0.082 176.181 176.094 0.009 0.000 1.148 134 V CA -0.949 61.356 62.300 0.008 0.000 0.990 134 V CB 2.162 33.990 31.823 0.008 0.000 1.039 134 V HN 1.136 nan 8.190 nan 0.000 0.430 135 I N 0.123 120.698 120.570 0.009 0.000 3.108 135 I HA 0.717 4.887 4.170 0.000 0.000 0.312 135 I C -0.775 175.349 176.117 0.012 0.000 1.095 135 I CA -1.303 60.003 61.300 0.011 0.000 1.000 135 I CB 2.215 40.221 38.000 0.009 0.000 1.229 135 I HN 0.630 nan 8.210 nan 0.000 0.454 136 L N 2.032 123.264 121.223 0.015 0.000 2.395 136 L HA 0.411 4.751 4.340 0.000 0.000 0.269 136 L C 0.813 177.691 176.870 0.013 0.000 1.133 136 L CA -0.485 54.365 54.840 0.017 0.000 0.812 136 L CB 1.326 43.400 42.059 0.024 0.000 1.125 136 L HN 0.825 nan 8.230 nan 0.000 0.452 137 T N -1.183 113.378 114.554 0.012 0.000 2.810 137 T HA 0.402 4.752 4.350 0.000 0.000 0.277 137 T C 1.164 175.869 174.700 0.008 0.000 0.973 137 T CA -0.141 61.963 62.100 0.008 0.000 0.949 137 T CB 1.399 70.270 68.868 0.006 0.000 1.075 137 T HN 0.615 nan 8.240 nan 0.000 0.537 138 A N 0.107 122.929 122.820 0.003 0.000 1.908 138 A HA -0.113 4.207 4.320 0.000 0.000 0.218 138 A C 2.406 179.992 177.584 0.003 0.000 1.181 138 A CA 2.098 54.135 52.037 -0.000 0.000 0.627 138 A CB -1.365 17.631 19.000 -0.006 0.000 0.818 138 A HN 0.876 nan 8.150 nan 0.000 0.445 139 Q N -0.012 119.790 119.800 0.003 0.000 2.096 139 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 139 Q C 1.943 177.954 176.000 0.018 0.000 0.982 139 Q CA 2.350 58.156 55.803 0.004 0.000 0.850 139 Q CB -1.086 27.652 28.738 0.000 0.000 0.901 139 Q HN 0.491 nan 8.270 nan 0.000 0.422 140 G N -0.593 108.219 108.800 0.021 0.000 2.418 140 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 140 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 140 G C 1.575 176.503 174.900 0.048 0.000 1.158 140 G CA 1.015 46.134 45.100 0.032 0.000 0.771 140 G HN 0.466 nan 8.290 nan 0.000 0.545 141 S N -0.166 115.559 115.700 0.042 0.000 2.368 141 S HA -0.137 4.333 4.470 0.000 0.000 0.225 141 S C 2.504 177.154 174.600 0.084 0.000 1.030 141 S CA 2.290 60.523 58.200 0.056 0.000 0.999 141 S CB -0.671 62.546 63.200 0.029 0.000 0.844 141 S HN 0.356 nan 8.310 nan 0.000 0.459 142 T N 2.638 117.226 114.554 0.057 0.000 2.684 142 T HA -0.010 4.340 4.350 0.000 0.000 0.267 142 T C 1.729 176.509 174.700 0.135 0.000 1.036 142 T CA 1.599 63.741 62.100 0.069 0.000 1.148 142 T CB -0.418 68.461 68.868 0.018 0.000 0.863 142 T HN 0.319 nan 8.240 nan 0.000 0.436 143 L N 0.122 121.409 121.223 0.106 0.000 2.027 143 L HA -0.048 4.292 4.340 0.000 0.000 0.206 143 L C 2.448 179.437 176.870 0.198 0.000 1.074 143 L CA 0.796 55.723 54.840 0.144 0.000 0.745 143 L CB -0.490 41.621 42.059 0.087 0.000 0.898 143 L HN 0.218 nan 8.230 nan 0.000 0.433 144 L N -0.760 120.550 121.223 0.144 0.000 2.046 144 L HA -0.275 4.065 4.340 0.000 0.000 0.208 144 L C 2.688 179.635 176.870 0.128 0.000 1.077 144 L CA 1.826 56.735 54.840 0.115 0.000 0.747 144 L CB -0.855 41.255 42.059 0.085 0.000 0.896 144 L HN 0.291 nan 8.230 nan 0.000 0.432 145 H N -1.408 117.712 119.070 0.083 0.000 2.321 145 H HA -0.256 4.300 4.556 0.000 0.000 0.300 145 H C 2.153 177.548 175.328 0.112 0.000 1.087 145 H CA 2.315 58.406 56.048 0.072 0.000 1.319 145 H CB -0.255 29.550 29.762 0.072 0.000 1.379 145 H HN 0.452 nan 8.280 nan 0.000 0.501 146 F N 1.391 121.433 119.950 0.154 0.000 2.069 146 F HA -0.219 4.308 4.527 0.000 0.000 0.298 146 F C 2.396 178.268 175.800 0.120 0.000 1.113 146 F CA 1.226 59.317 58.000 0.152 0.000 1.214 146 F CB -0.545 38.517 39.000 0.102 0.000 0.978 146 F HN 0.053 nan 8.300 nan 0.000 0.474 147 I N 0.822 121.370 120.570 -0.037 0.000 2.179 147 I HA -0.279 3.891 4.170 0.000 0.000 0.242 147 I C 2.321 178.327 176.117 -0.186 0.000 1.088 147 I CA 1.532 62.731 61.300 -0.168 0.000 1.357 147 I CB -1.423 36.576 38.000 -0.001 0.000 1.051 147 I HN 0.233 nan 8.210 nan 0.000 0.409 148 K N 0.655 120.964 120.400 -0.151 0.000 2.063 148 K HA -0.225 4.095 4.320 0.000 0.000 0.208 148 K C 2.138 178.538 176.600 -0.333 0.000 1.048 148 K CA 1.416 57.590 56.287 -0.189 0.000 0.928 148 K CB -0.181 32.220 32.500 -0.165 0.000 0.713 148 K HN 0.229 nan 8.250 nan 0.000 0.442 149 K N 0.460 120.605 120.400 -0.425 0.000 2.063 149 K HA -0.193 4.127 4.320 0.000 0.000 0.208 149 K C 1.669 177.766 176.600 -0.837 0.000 1.048 149 K CA 1.499 57.417 56.287 -0.614 0.000 0.928 149 K CB 0.004 32.185 32.500 -0.531 0.000 0.713 149 K HN 0.365 nan 8.250 nan 0.000 0.442 150 H N -0.843 117.898 119.070 -0.548 0.000 2.547 150 H HA 0.113 4.669 4.556 0.000 0.000 0.272 150 H C 1.786 176.975 175.328 -0.232 0.000 0.971 150 H CA 0.771 56.563 56.048 -0.425 0.000 1.245 150 H CB 0.546 29.996 29.762 -0.520 0.000 1.440 150 H HN 0.213 nan 8.280 nan 0.000 0.540 151 I N -0.190 120.306 120.570 -0.122 0.000 3.941 151 I HA -0.075 4.095 4.170 0.000 0.000 0.321 151 I C 0.438 176.602 176.117 0.079 0.000 1.284 151 I CA 0.243 61.540 61.300 -0.005 0.000 1.226 151 I CB 0.180 38.161 38.000 -0.032 0.000 1.045 151 I HN 0.290 nan 8.210 nan 0.000 0.420 152 H N 1.226 120.233 119.070 -0.105 0.000 3.141 152 H HA -0.234 4.322 4.556 0.000 0.000 0.260 152 H C 0.500 175.784 175.328 -0.074 0.000 1.132 152 H CA 1.327 57.316 56.048 -0.099 0.000 1.171 152 H CB -1.320 28.391 29.762 -0.085 0.000 1.274 152 H HN 0.651 nan 8.280 nan 0.000 0.329 153 E N 0.000 120.203 120.200 0.005 0.000 0.000 153 E HA 0.000 4.350 4.350 0.000 0.000 0.000 153 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 153 E CB 0.000 29.696 29.700 -0.006 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000