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_f 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 1.000 120.912 119.914 -0.003 0.000 2.759 102 V HA 0.088 4.208 4.120 0.000 0.000 0.256 102 V C 0.758 176.849 176.094 -0.005 0.000 1.080 102 V CA 1.353 63.650 62.300 -0.005 0.000 1.101 102 V CB -0.416 31.402 31.823 -0.008 0.000 0.698 102 V HN 0.611 nan 8.190 nan 0.000 0.477 103 I N 0.243 120.812 120.570 -0.002 0.000 2.517 103 I HA 0.545 4.715 4.170 0.000 0.000 0.280 103 I C -0.059 176.059 176.117 0.002 0.000 1.061 103 I CA -0.304 60.996 61.300 -0.000 0.000 1.091 103 I CB 1.397 39.397 38.000 -0.000 0.000 1.205 103 I HN 0.073 nan 8.210 nan 0.000 0.459 104 A N 3.924 126.746 122.820 0.002 0.000 2.252 104 A HA 0.522 4.842 4.320 0.000 0.000 0.305 104 A C 1.242 178.829 177.584 0.005 0.000 1.097 104 A CA -0.197 51.842 52.037 0.003 0.000 0.849 104 A CB 0.594 19.596 19.000 0.002 0.000 1.142 104 A HN 0.686 nan 8.150 nan 0.000 0.499 105 T N 0.517 115.075 114.554 0.006 0.000 2.699 105 T HA -0.140 4.210 4.350 0.000 0.000 0.268 105 T C 0.942 175.646 174.700 0.007 0.000 1.036 105 T CA 2.210 64.315 62.100 0.007 0.000 1.147 105 T CB -0.389 68.483 68.868 0.007 0.000 0.862 105 T HN 0.681 nan 8.240 nan 0.000 0.446 106 D N 1.031 121.434 120.400 0.005 0.000 2.378 106 D HA -0.043 4.597 4.640 0.000 0.000 0.222 106 D C 1.450 177.753 176.300 0.005 0.000 0.980 106 D CA 0.600 54.603 54.000 0.005 0.000 0.907 106 D CB -0.231 40.571 40.800 0.003 0.000 0.899 106 D HN 0.379 nan 8.370 nan 0.000 0.527 107 D N -0.683 119.720 120.400 0.005 0.000 2.354 107 D HA 0.084 4.724 4.640 0.000 0.000 0.209 107 D C 1.938 178.242 176.300 0.007 0.000 1.015 107 D CA 0.142 54.145 54.000 0.004 0.000 0.867 107 D CB 0.655 41.457 40.800 0.003 0.000 0.933 107 D HN 0.271 nan 8.370 nan 0.000 0.520 108 L N 0.105 121.334 121.223 0.010 0.000 2.500 108 L HA 0.194 4.534 4.340 0.000 0.000 0.219 108 L C 0.647 177.526 176.870 0.014 0.000 1.057 108 L CA 0.259 55.107 54.840 0.014 0.000 0.854 108 L CB 0.389 42.457 42.059 0.017 0.000 1.078 108 L HN -0.073 nan 8.230 nan 0.000 0.480 109 E N -0.306 119.901 120.200 0.012 0.000 2.366 109 E HA 0.518 4.868 4.350 0.000 0.000 0.278 109 E C -1.139 175.466 176.600 0.008 0.000 0.923 109 E CA -0.788 55.618 56.400 0.011 0.000 0.761 109 E CB 2.158 31.865 29.700 0.012 0.000 1.231 109 E HN -0.056 nan 8.360 nan 0.000 0.443 110 T N -1.288 113.270 114.554 0.008 0.000 2.901 110 T HA 0.408 4.758 4.350 0.000 0.000 0.293 110 T C -0.030 174.673 174.700 0.006 0.000 1.084 110 T CA -0.845 61.258 62.100 0.006 0.000 1.008 110 T CB 1.327 70.198 68.868 0.005 0.000 1.170 110 T HN 0.381 nan 8.240 nan 0.000 0.509 111 T N 1.506 116.063 114.554 0.005 0.000 2.891 111 T HA 0.051 4.401 4.350 0.000 0.000 0.296 111 T C 0.804 175.507 174.700 0.005 0.000 1.025 111 T CA -0.226 61.876 62.100 0.005 0.000 1.149 111 T CB -0.435 68.435 68.868 0.004 0.000 1.007 111 T HN 0.966 nan 8.240 nan 0.000 0.528 112 C N 8.363 127.666 119.300 0.005 0.000 2.638 112 C HA 0.172 4.632 4.460 0.000 0.000 0.410 112 C C -0.311 174.681 174.990 0.004 0.000 1.404 112 C CA -1.786 57.235 59.018 0.005 0.000 1.651 112 C CB -0.172 27.571 27.740 0.005 0.000 2.495 112 C HN 0.692 nan 8.230 nan 0.000 0.606 113 P HA -0.060 nan 4.420 nan 0.000 0.223 113 P C 0.802 178.104 177.300 0.003 0.000 1.151 113 P CA 1.458 64.559 63.100 0.003 0.000 0.787 113 P CB 0.104 31.806 31.700 0.003 0.000 0.788 114 N N 0.375 119.077 118.700 0.003 0.000 2.173 114 N HA -0.084 4.656 4.740 0.000 0.000 0.184 114 N C 1.705 177.217 175.510 0.003 0.000 1.025 114 N CA 1.553 54.605 53.050 0.003 0.000 0.852 114 N CB -1.092 37.397 38.487 0.003 0.000 0.998 114 N HN 0.343 nan 8.380 nan 0.000 0.427 115 C N -1.297 118.005 119.300 0.003 0.000 2.855 115 C HA 0.431 4.891 4.460 0.000 0.000 0.279 115 C C 0.798 175.790 174.990 0.003 0.000 1.270 115 C CA -0.824 58.195 59.018 0.003 0.000 1.702 115 C CB -1.388 26.354 27.740 0.003 0.000 1.949 115 C HN 0.394 nan 8.230 nan 0.000 0.618 116 N N 0.963 119.665 118.700 0.003 0.000 2.708 116 N HA -0.112 4.628 4.740 0.000 0.000 0.249 116 N C 1.000 176.512 175.510 0.003 0.000 1.097 116 N CA 1.792 54.843 53.050 0.003 0.000 0.710 116 N CB -1.377 37.112 38.487 0.002 0.000 1.032 116 N HN 1.646 nan 8.380 nan 0.000 0.551 117 G N -2.994 105.809 108.800 0.004 0.000 2.176 117 G HA2 -0.307 3.653 3.960 0.000 0.000 0.232 117 G HA3 -0.307 3.653 3.960 0.000 0.000 0.232 117 G C 0.963 175.865 174.900 0.004 0.000 0.986 117 G CA 1.023 46.125 45.100 0.004 0.000 0.643 117 G HN 1.371 nan 8.290 nan 0.000 0.522 118 S N -0.127 115.575 115.700 0.003 0.000 2.406 118 S HA 0.347 4.817 4.470 0.000 0.000 0.228 118 S C 2.504 177.106 174.600 0.004 0.000 1.020 118 S CA 1.752 59.954 58.200 0.003 0.000 0.965 118 S CB -0.174 63.028 63.200 0.003 0.000 0.798 118 S HN 2.410 nan 8.310 nan 0.000 0.488 119 G N 1.143 109.946 108.800 0.004 0.000 2.184 119 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 119 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 119 G C 0.047 174.949 174.900 0.004 0.000 0.975 119 G CA 0.215 45.317 45.100 0.004 0.000 0.642 119 G HN 0.566 nan 8.290 nan 0.000 0.536 120 R N 0.028 120.530 120.500 0.003 0.000 2.740 120 R HA 0.666 5.006 4.340 0.000 0.000 0.282 120 R C -0.322 175.979 176.300 0.003 0.000 0.969 120 R CA -0.815 55.287 56.100 0.003 0.000 0.918 120 R CB 1.615 31.917 30.300 0.003 0.000 1.175 120 R HN 0.418 nan 8.270 nan 0.000 0.464 121 E N 1.989 122.191 120.200 0.003 0.000 4.129 121 E HA 0.085 4.435 4.350 0.000 0.000 0.222 121 E C -0.764 175.837 176.600 0.002 0.000 1.179 121 E CA -0.217 56.184 56.400 0.003 0.000 1.334 121 E CB 0.469 30.171 29.700 0.003 0.000 1.202 121 E HN 0.327 nan 8.360 nan 0.000 0.428 122 E N 1.631 121.832 120.200 0.002 0.000 3.225 122 E HA -0.136 4.214 4.350 0.000 0.000 0.289 122 E C -1.687 174.914 176.600 0.002 0.000 0.885 122 E CA 0.151 56.552 56.400 0.002 0.000 0.986 122 E CB 0.247 29.948 29.700 0.002 0.000 0.971 122 E HN 0.410 nan 8.360 nan 0.000 0.508 123 P HA 0.178 nan 4.420 nan 0.000 0.249 123 P C -0.352 176.949 177.300 0.002 0.000 1.583 123 P CA 0.200 63.301 63.100 0.002 0.000 0.988 123 P CB 0.649 32.350 31.700 0.002 0.000 1.530 124 E N 1.163 121.365 120.200 0.002 0.000 2.320 124 E HA 0.419 4.769 4.350 0.000 0.000 0.264 124 E C -2.721 173.880 176.600 0.003 0.000 0.923 124 E CA -2.533 53.868 56.400 0.003 0.000 0.796 124 E CB 1.339 31.040 29.700 0.003 0.000 1.262 124 E HN 0.058 nan 8.360 nan 0.000 0.428 125 P HA -0.008 nan 4.420 nan 0.000 0.269 125 P C 0.240 177.542 177.300 0.004 0.000 1.209 125 P CA -0.259 62.843 63.100 0.004 0.000 0.776 125 P CB 0.505 32.208 31.700 0.004 0.000 0.876 126 C N 5.611 124.913 119.300 0.004 0.000 2.633 126 C HA 0.119 4.579 4.460 0.000 0.000 0.415 126 C C -0.928 174.065 174.990 0.005 0.000 1.393 126 C CA -1.208 57.813 59.018 0.004 0.000 1.700 126 C CB -1.046 26.697 27.740 0.004 0.000 2.541 126 C HN 0.454 nan 8.230 nan 0.000 0.603 127 P HA -0.091 nan 4.420 nan 0.000 0.220 127 P C 1.370 178.673 177.300 0.006 0.000 1.148 127 P CA 1.338 64.441 63.100 0.005 0.000 0.803 127 P CB -0.001 31.701 31.700 0.005 0.000 0.782 128 K N -0.111 120.293 120.400 0.006 0.000 2.167 128 K HA -0.064 4.256 4.320 0.000 0.000 0.203 128 K C 1.161 177.766 176.600 0.008 0.000 1.052 128 K CA 1.502 57.793 56.287 0.006 0.000 0.956 128 K CB -0.135 32.368 32.500 0.006 0.000 0.735 128 K HN 0.261 nan 8.250 nan 0.000 0.451 129 C N -1.103 118.201 119.300 0.007 0.000 3.385 129 C HA 0.476 4.936 4.460 0.000 0.000 0.288 129 C C 0.767 175.762 174.990 0.008 0.000 1.429 129 C CA -0.860 58.163 59.018 0.008 0.000 1.778 129 C CB -0.915 26.829 27.740 0.007 0.000 2.503 129 C HN 0.482 nan 8.230 nan 0.000 0.646 130 L N 1.341 122.568 121.223 0.008 0.000 3.839 130 L HA -0.225 4.115 4.340 0.000 0.000 0.416 130 L C 1.543 178.417 176.870 0.006 0.000 1.195 130 L CA 1.025 55.869 54.840 0.007 0.000 0.946 130 L CB -1.897 40.167 42.059 0.008 0.000 1.891 130 L HN 0.955 nan 8.230 nan 0.000 0.963 131 G N -1.180 107.623 108.800 0.006 0.000 2.179 131 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 131 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 131 G C 0.832 175.735 174.900 0.006 0.000 0.977 131 G CA 0.577 45.681 45.100 0.005 0.000 0.641 131 G HN 0.496 nan 8.290 nan 0.000 0.533 132 K N -0.042 120.362 120.400 0.007 0.000 2.296 132 K HA 0.332 4.652 4.320 0.000 0.000 0.200 132 K C 2.111 178.715 176.600 0.007 0.000 1.048 132 K CA 0.803 57.094 56.287 0.007 0.000 0.966 132 K CB -0.101 32.404 32.500 0.008 0.000 0.754 132 K HN 1.313 nan 8.250 nan 0.000 0.466 133 G N 1.229 110.033 108.800 0.006 0.000 2.179 133 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 133 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 133 G C 0.090 174.993 174.900 0.006 0.000 0.977 133 G CA 0.420 45.523 45.100 0.006 0.000 0.641 133 G HN 0.290 nan 8.290 nan 0.000 0.533 134 V N -1.589 118.329 119.914 0.007 0.000 3.049 134 V HA 0.906 5.026 4.120 0.000 0.000 0.309 134 V C 0.084 176.183 176.094 0.009 0.000 1.148 134 V CA -0.961 61.344 62.300 0.008 0.000 0.990 134 V CB 2.135 33.963 31.823 0.008 0.000 1.039 134 V HN 1.105 nan 8.190 nan 0.000 0.430 135 I N 0.239 120.815 120.570 0.009 0.000 3.067 135 I HA 0.708 4.878 4.170 0.000 0.000 0.312 135 I C -0.704 175.421 176.117 0.012 0.000 1.073 135 I CA -1.278 60.029 61.300 0.011 0.000 1.016 135 I CB 2.177 40.182 38.000 0.009 0.000 1.227 135 I HN 0.610 nan 8.210 nan 0.000 0.456 136 L N 2.025 123.257 121.223 0.015 0.000 2.395 136 L HA 0.411 4.751 4.340 0.000 0.000 0.269 136 L C 0.825 177.703 176.870 0.013 0.000 1.133 136 L CA -0.499 54.351 54.840 0.017 0.000 0.812 136 L CB 1.357 43.430 42.059 0.024 0.000 1.125 136 L HN 0.837 nan 8.230 nan 0.000 0.452 137 T N -1.256 113.306 114.554 0.013 0.000 2.810 137 T HA 0.394 4.744 4.350 0.000 0.000 0.277 137 T C 1.146 175.851 174.700 0.009 0.000 0.973 137 T CA -0.114 61.992 62.100 0.009 0.000 0.949 137 T CB 1.365 70.238 68.868 0.007 0.000 1.075 137 T HN 0.612 nan 8.240 nan 0.000 0.537 138 A N -0.027 122.796 122.820 0.004 0.000 1.902 138 A HA -0.079 4.241 4.320 0.000 0.000 0.217 138 A C 2.391 179.979 177.584 0.006 0.000 1.181 138 A CA 1.979 54.017 52.037 0.002 0.000 0.623 138 A CB -1.280 17.718 19.000 -0.004 0.000 0.818 138 A HN 0.860 nan 8.150 nan 0.000 0.443 139 Q N 0.003 119.807 119.800 0.006 0.000 2.079 139 Q HA -0.015 4.325 4.340 0.000 0.000 0.200 139 Q C 1.923 177.935 176.000 0.021 0.000 0.974 139 Q CA 2.197 58.005 55.803 0.008 0.000 0.840 139 Q CB -1.013 27.727 28.738 0.003 0.000 0.898 139 Q HN 0.467 nan 8.270 nan 0.000 0.430 140 G N -0.570 108.244 108.800 0.024 0.000 2.402 140 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 140 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 140 G C 1.572 176.502 174.900 0.050 0.000 1.162 140 G CA 0.915 46.035 45.100 0.034 0.000 0.777 140 G HN 0.453 nan 8.290 nan 0.000 0.539 141 S N -0.105 115.621 115.700 0.044 0.000 2.368 141 S HA -0.122 4.348 4.470 0.000 0.000 0.225 141 S C 2.510 177.163 174.600 0.088 0.000 1.030 141 S CA 2.220 60.454 58.200 0.057 0.000 0.999 141 S CB -0.608 62.609 63.200 0.027 0.000 0.844 141 S HN 0.354 nan 8.310 nan 0.000 0.459 142 T N 2.757 117.350 114.554 0.064 0.000 2.684 142 T HA -0.007 4.343 4.350 0.000 0.000 0.267 142 T C 1.724 176.513 174.700 0.149 0.000 1.036 142 T CA 1.601 63.751 62.100 0.083 0.000 1.148 142 T CB -0.400 68.486 68.868 0.031 0.000 0.863 142 T HN 0.323 nan 8.240 nan 0.000 0.436 143 L N 0.144 121.437 121.223 0.116 0.000 2.027 143 L HA -0.018 4.322 4.340 0.000 0.000 0.206 143 L C 2.460 179.450 176.870 0.201 0.000 1.074 143 L CA 0.758 55.688 54.840 0.151 0.000 0.745 143 L CB -0.538 41.576 42.059 0.091 0.000 0.898 143 L HN 0.208 nan 8.230 nan 0.000 0.433 144 L N -0.723 120.586 121.223 0.144 0.000 2.083 144 L HA -0.262 4.078 4.340 0.000 0.000 0.209 144 L C 2.667 179.612 176.870 0.125 0.000 1.083 144 L CA 1.794 56.703 54.840 0.114 0.000 0.752 144 L CB -0.842 41.268 42.059 0.085 0.000 0.899 144 L HN 0.302 nan 8.230 nan 0.000 0.433 145 H N -1.545 117.575 119.070 0.084 0.000 2.357 145 H HA -0.225 4.331 4.556 -0.000 0.000 0.301 145 H C 2.108 177.496 175.328 0.101 0.000 1.082 145 H CA 2.021 58.110 56.048 0.069 0.000 1.342 145 H CB -0.169 29.633 29.762 0.067 0.000 1.389 145 H HN 0.446 nan 8.280 nan 0.000 0.511 146 F N 1.439 121.448 119.950 0.099 0.000 2.102 146 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 146 F C 2.343 178.183 175.800 0.068 0.000 1.105 146 F CA 1.126 59.186 58.000 0.101 0.000 1.239 146 F CB -0.484 38.583 39.000 0.111 0.000 0.991 146 F HN 0.048 nan 8.300 nan 0.000 0.474 147 I N 0.814 121.358 120.570 -0.043 0.000 2.142 147 I HA -0.289 3.881 4.170 0.000 0.000 0.240 147 I C 2.342 178.328 176.117 -0.217 0.000 1.078 147 I CA 1.539 62.738 61.300 -0.168 0.000 1.343 147 I CB -1.439 36.557 38.000 -0.007 0.000 1.046 147 I HN 0.211 nan 8.210 nan 0.000 0.405 148 K N 0.653 120.948 120.400 -0.174 0.000 2.074 148 K HA -0.251 4.069 4.320 0.000 0.000 0.209 148 K C 2.149 178.535 176.600 -0.357 0.000 1.048 148 K CA 1.705 57.869 56.287 -0.204 0.000 0.926 148 K CB -0.181 32.222 32.500 -0.160 0.000 0.713 148 K HN 0.215 nan 8.250 nan 0.000 0.444 149 K N 0.284 120.395 120.400 -0.481 0.000 2.032 149 K HA -0.184 4.136 4.320 0.000 0.000 0.209 149 K C 1.788 177.839 176.600 -0.914 0.000 1.048 149 K CA 1.531 57.411 56.287 -0.678 0.000 0.927 149 K CB 0.002 32.107 32.500 -0.659 0.000 0.712 149 K HN 0.337 nan 8.250 nan 0.000 0.441 150 H N -0.883 117.820 119.070 -0.613 0.000 2.551 150 H HA 0.100 4.656 4.556 0.000 0.000 0.266 150 H C 1.732 176.839 175.328 -0.367 0.000 0.964 150 H CA 0.813 56.555 56.048 -0.510 0.000 1.180 150 H CB 0.529 29.968 29.762 -0.539 0.000 1.408 150 H HN 0.243 nan 8.280 nan 0.000 0.563 151 I N -0.491 119.928 120.570 -0.251 0.000 3.708 151 I HA -0.075 4.095 4.170 0.000 0.000 0.302 151 I C 0.364 176.467 176.117 -0.024 0.000 1.255 151 I CA 0.221 61.459 61.300 -0.103 0.000 1.362 151 I CB 0.358 38.308 38.000 -0.085 0.000 1.100 151 I HN 0.247 nan 8.210 nan 0.000 0.434 152 H N 1.233 120.235 119.070 -0.112 0.000 2.992 152 H HA -0.166 4.390 4.556 0.000 0.000 0.266 152 H C 0.258 175.541 175.328 -0.074 0.000 1.200 152 H CA 1.216 57.203 56.048 -0.101 0.000 1.135 152 H CB -1.278 28.434 29.762 -0.084 0.000 1.282 152 H HN 0.535 nan 8.280 nan 0.000 0.351 153 E N 0.000 120.193 120.200 -0.012 0.000 0.000 153 E HA 0.000 4.350 4.350 0.000 0.000 0.000 153 E CA 0.000 56.394 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