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_c 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 -0.001 0.000 1.140 101 M CA 0.000 55.300 55.300 0.000 0.000 0.988 101 M CB 0.000 32.601 32.600 0.001 0.000 1.302 102 V N 0.867 120.780 119.914 -0.002 0.000 2.392 102 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 102 V C 0.982 177.075 176.094 -0.003 0.000 1.059 102 V CA 1.628 63.926 62.300 -0.004 0.000 1.051 102 V CB -0.449 31.370 31.823 -0.006 0.000 0.658 102 V HN 0.635 nan 8.190 nan 0.000 0.455 103 I N 0.017 120.586 120.570 -0.001 0.000 2.468 103 I HA 0.593 4.763 4.170 -0.000 0.000 0.284 103 I C -0.142 175.977 176.117 0.004 0.000 1.038 103 I CA -0.320 60.981 61.300 0.001 0.000 1.083 103 I CB 1.513 39.514 38.000 0.002 0.000 1.223 103 I HN 0.125 nan 8.210 nan 0.000 0.443 104 A N 4.030 126.852 122.820 0.004 0.000 2.281 104 A HA 0.522 4.842 4.320 -0.000 0.000 0.329 104 A C 1.120 178.708 177.584 0.006 0.000 1.122 104 A CA -0.321 51.719 52.037 0.005 0.000 0.850 104 A CB 0.861 19.863 19.000 0.003 0.000 1.207 104 A HN 0.719 nan 8.150 nan 0.000 0.495 105 T N 0.600 115.158 114.554 0.007 0.000 2.737 105 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 105 T C 0.931 175.636 174.700 0.008 0.000 1.040 105 T CA 2.334 64.439 62.100 0.008 0.000 1.142 105 T CB -0.339 68.533 68.868 0.008 0.000 0.861 105 T HN 0.692 nan 8.240 nan 0.000 0.456 106 D N 0.897 121.300 120.400 0.006 0.000 2.312 106 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 106 D C 1.570 177.873 176.300 0.005 0.000 0.964 106 D CA 0.624 54.627 54.000 0.005 0.000 0.877 106 D CB -0.263 40.540 40.800 0.004 0.000 0.924 106 D HN 0.366 nan 8.370 nan 0.000 0.515 107 D N -0.545 119.858 120.400 0.005 0.000 2.323 107 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 107 D C 1.924 178.228 176.300 0.007 0.000 0.973 107 D CA 0.266 54.269 54.000 0.004 0.000 0.874 107 D CB 0.313 41.114 40.800 0.003 0.000 0.930 107 D HN 0.270 nan 8.370 nan 0.000 0.521 108 L N -0.062 121.167 121.223 0.010 0.000 2.425 108 L HA 0.222 4.562 4.340 -0.000 0.000 0.215 108 L C 0.674 177.553 176.870 0.014 0.000 1.065 108 L CA 0.204 55.053 54.840 0.014 0.000 0.842 108 L CB 0.262 42.331 42.059 0.017 0.000 1.033 108 L HN -0.042 nan 8.230 nan 0.000 0.474 109 E N -0.337 119.870 120.200 0.011 0.000 2.390 109 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 109 E C -1.108 175.497 176.600 0.008 0.000 0.939 109 E CA -0.799 55.608 56.400 0.011 0.000 0.769 109 E CB 2.181 31.888 29.700 0.012 0.000 1.251 109 E HN -0.062 nan 8.360 nan 0.000 0.450 110 T N -1.396 113.163 114.554 0.008 0.000 2.896 110 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 110 T C -0.026 174.677 174.700 0.006 0.000 1.108 110 T CA -0.754 61.349 62.100 0.006 0.000 1.004 110 T CB 1.378 70.249 68.868 0.005 0.000 1.159 110 T HN 0.381 nan 8.240 nan 0.000 0.499 111 T N 1.478 116.035 114.554 0.005 0.000 2.939 111 T HA 0.079 4.429 4.350 -0.000 0.000 0.312 111 T C 0.686 175.389 174.700 0.005 0.000 1.064 111 T CA -0.135 61.967 62.100 0.005 0.000 1.136 111 T CB -0.247 68.623 68.868 0.004 0.000 1.035 111 T HN 0.961 nan 8.240 nan 0.000 0.538 112 C N 7.782 127.085 119.300 0.005 0.000 2.566 112 C HA 0.283 4.743 4.460 -0.000 0.000 0.393 112 C C -0.584 174.408 174.990 0.004 0.000 1.309 112 C CA -1.969 57.052 59.018 0.005 0.000 1.801 112 C CB -0.039 27.704 27.740 0.005 0.000 2.493 112 C HN 0.679 nan 8.230 nan 0.000 0.575 113 P HA -0.035 nan 4.420 nan 0.000 0.230 113 P C 0.555 177.856 177.300 0.003 0.000 1.158 113 P CA 1.367 64.469 63.100 0.003 0.000 0.769 113 P CB 0.165 31.866 31.700 0.003 0.000 0.807 114 N N -0.163 118.539 118.700 0.003 0.000 2.387 114 N HA -0.040 4.700 4.740 -0.000 0.000 0.176 114 N C 1.599 177.111 175.510 0.003 0.000 1.022 114 N CA 1.132 54.184 53.050 0.003 0.000 0.883 114 N CB -0.785 37.704 38.487 0.003 0.000 1.019 114 N HN 0.313 nan 8.380 nan 0.000 0.435 115 C N -0.940 118.362 119.300 0.003 0.000 3.038 115 C HA 0.421 4.881 4.460 -0.000 0.000 0.279 115 C C 0.238 175.230 174.990 0.003 0.000 1.276 115 C CA -0.842 58.178 59.018 0.003 0.000 1.697 115 C CB -1.012 26.730 27.740 0.003 0.000 2.032 115 C HN 0.250 nan 8.230 nan 0.000 0.636 116 N N 1.560 120.262 118.700 0.003 0.000 2.721 116 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 116 N C 1.144 176.656 175.510 0.003 0.000 1.072 116 N CA 1.755 54.807 53.050 0.003 0.000 0.710 116 N CB -1.537 36.951 38.487 0.002 0.000 0.993 116 N HN 1.428 nan 8.380 nan 0.000 0.547 117 G N -1.969 106.833 108.800 0.003 0.000 2.213 117 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.236 117 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.236 117 G C 0.963 175.865 174.900 0.004 0.000 0.991 117 G CA 1.223 46.325 45.100 0.004 0.000 0.629 117 G HN 1.034 nan 8.290 nan 0.000 0.517 118 S N 0.163 115.865 115.700 0.003 0.000 2.453 118 S HA 0.350 4.820 4.470 -0.000 0.000 0.231 118 S C 2.445 177.047 174.600 0.003 0.000 1.005 118 S CA 1.605 59.807 58.200 0.003 0.000 0.949 118 S CB -0.179 63.022 63.200 0.003 0.000 0.774 118 S HN 2.412 nan 8.310 nan 0.000 0.510 119 G N 1.304 110.107 108.800 0.004 0.000 2.155 119 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 119 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 119 G C 0.032 174.934 174.900 0.004 0.000 0.983 119 G CA 0.264 45.366 45.100 0.004 0.000 0.676 119 G HN 0.555 nan 8.290 nan 0.000 0.528 120 R N -0.104 120.398 120.500 0.003 0.000 2.750 120 R HA 0.657 4.997 4.340 -0.000 0.000 0.281 120 R C -0.474 175.828 176.300 0.003 0.000 0.972 120 R CA -0.818 55.283 56.100 0.003 0.000 0.912 120 R CB 1.718 32.020 30.300 0.003 0.000 1.187 120 R HN 0.428 nan 8.270 nan 0.000 0.464 121 E N 2.056 122.258 120.200 0.003 0.000 3.386 121 E HA 0.101 4.451 4.350 -0.000 0.000 0.236 121 E C -0.792 175.810 176.600 0.002 0.000 1.227 121 E CA -0.292 56.109 56.400 0.003 0.000 0.970 121 E CB 0.560 30.261 29.700 0.003 0.000 1.343 121 E HN 0.285 nan 8.360 nan 0.000 0.397 122 E N 2.472 122.673 120.200 0.002 0.000 2.760 122 E HA -0.090 4.260 4.350 -0.000 0.000 0.268 122 E C -1.542 175.059 176.600 0.002 0.000 0.935 122 E CA -0.300 56.101 56.400 0.002 0.000 0.960 122 E CB 0.400 30.101 29.700 0.002 0.000 0.931 122 E HN 0.470 nan 8.360 nan 0.000 0.483 123 P HA 0.144 nan 4.420 nan 0.000 0.256 123 P C -0.189 177.112 177.300 0.002 0.000 1.384 123 P CA 0.255 63.356 63.100 0.002 0.000 0.879 123 P CB 0.718 32.419 31.700 0.002 0.000 1.403 124 E N 1.153 121.354 120.200 0.002 0.000 2.281 124 E HA 0.424 4.774 4.350 -0.000 0.000 0.257 124 E C -2.647 173.954 176.600 0.003 0.000 0.971 124 E CA -2.493 53.908 56.400 0.002 0.000 0.839 124 E CB 0.704 30.405 29.700 0.002 0.000 1.238 124 E HN 0.064 nan 8.360 nan 0.000 0.412 125 P HA 0.033 nan 4.420 nan 0.000 0.275 125 P C 0.186 177.488 177.300 0.004 0.000 1.227 125 P CA -0.327 62.776 63.100 0.003 0.000 0.781 125 P CB 0.470 32.172 31.700 0.004 0.000 0.906 126 C N 6.301 125.603 119.300 0.004 0.000 2.590 126 C HA 0.085 4.545 4.460 -0.000 0.000 0.411 126 C C -0.890 174.102 174.990 0.005 0.000 1.420 126 C CA -1.058 57.963 59.018 0.004 0.000 1.643 126 C CB -1.099 26.643 27.740 0.004 0.000 2.528 126 C HN 0.466 nan 8.230 nan 0.000 0.606 127 P HA -0.081 nan 4.420 nan 0.000 0.221 127 P C 1.436 178.739 177.300 0.006 0.000 1.150 127 P CA 1.284 64.387 63.100 0.005 0.000 0.800 127 P CB -0.034 31.668 31.700 0.004 0.000 0.787 128 K N -0.072 120.332 120.400 0.006 0.000 2.116 128 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 128 K C 1.209 177.814 176.600 0.007 0.000 1.052 128 K CA 1.633 57.924 56.287 0.006 0.000 0.952 128 K CB -0.128 32.375 32.500 0.005 0.000 0.729 128 K HN 0.254 nan 8.250 nan 0.000 0.446 129 C N -0.233 119.071 119.300 0.007 0.000 3.243 129 C HA 0.406 4.866 4.460 -0.000 0.000 0.286 129 C C 0.916 175.911 174.990 0.008 0.000 1.373 129 C CA -0.855 58.168 59.018 0.008 0.000 1.749 129 C CB -0.444 27.301 27.740 0.007 0.000 2.313 129 C HN 0.523 nan 8.230 nan 0.000 0.644 130 L N 1.571 122.798 121.223 0.007 0.000 3.976 130 L HA -0.191 4.149 4.340 -0.000 0.000 0.418 130 L C 1.261 178.135 176.870 0.006 0.000 1.177 130 L CA 1.594 56.438 54.840 0.007 0.000 0.968 130 L CB -1.665 40.398 42.059 0.008 0.000 1.933 130 L HN 1.274 nan 8.230 nan 0.000 0.976 131 G N -0.844 107.959 108.800 0.006 0.000 2.157 131 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.248 131 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.248 131 G C 1.001 175.905 174.900 0.005 0.000 0.979 131 G CA 0.509 45.612 45.100 0.005 0.000 0.650 131 G HN 0.518 nan 8.290 nan 0.000 0.529 132 K N -0.030 120.373 120.400 0.006 0.000 2.365 132 K HA 0.365 4.685 4.320 -0.000 0.000 0.197 132 K C 2.113 178.717 176.600 0.006 0.000 1.042 132 K CA 0.720 57.011 56.287 0.007 0.000 0.987 132 K CB 0.053 32.557 32.500 0.008 0.000 0.779 132 K HN 1.279 nan 8.250 nan 0.000 0.484 133 G N 1.355 110.159 108.800 0.006 0.000 2.205 133 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 133 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 133 G C 0.193 175.096 174.900 0.006 0.000 0.980 133 G CA 0.466 45.569 45.100 0.005 0.000 0.632 133 G HN 0.269 nan 8.290 nan 0.000 0.533 134 V N -1.146 118.773 119.914 0.007 0.000 3.040 134 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 134 V C 0.192 176.292 176.094 0.009 0.000 1.115 134 V CA -1.007 61.298 62.300 0.008 0.000 0.998 134 V CB 2.125 33.953 31.823 0.008 0.000 1.042 134 V HN 1.050 nan 8.190 nan 0.000 0.433 135 I N 0.027 120.603 120.570 0.009 0.000 2.957 135 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 135 I C -0.486 175.638 176.117 0.012 0.000 1.063 135 I CA -1.173 60.133 61.300 0.010 0.000 1.033 135 I CB 2.085 40.091 38.000 0.009 0.000 1.230 135 I HN 0.591 nan 8.210 nan 0.000 0.447 136 L N 2.027 123.258 121.223 0.014 0.000 2.453 136 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 136 L C 0.848 177.725 176.870 0.013 0.000 1.179 136 L CA -0.259 54.591 54.840 0.017 0.000 0.813 136 L CB 1.166 43.239 42.059 0.023 0.000 1.110 136 L HN 0.858 nan 8.230 nan 0.000 0.466 137 T N -2.001 112.561 114.554 0.013 0.000 2.893 137 T HA 0.471 4.821 4.350 -0.000 0.000 0.279 137 T C 0.946 175.651 174.700 0.008 0.000 0.991 137 T CA -0.171 61.934 62.100 0.009 0.000 0.950 137 T CB 1.430 70.302 68.868 0.007 0.000 1.223 137 T HN 0.577 nan 8.240 nan 0.000 0.585 138 A N -0.136 122.686 122.820 0.003 0.000 1.930 138 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 138 A C 2.350 179.936 177.584 0.004 0.000 1.175 138 A CA 1.866 53.902 52.037 -0.000 0.000 0.627 138 A CB -1.214 17.783 19.000 -0.006 0.000 0.815 138 A HN 0.836 nan 8.150 nan 0.000 0.443 139 Q N -0.008 119.795 119.800 0.005 0.000 2.167 139 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 139 Q C 1.836 177.849 176.000 0.020 0.000 0.970 139 Q CA 1.968 57.776 55.803 0.007 0.000 0.855 139 Q CB -0.841 27.899 28.738 0.003 0.000 0.911 139 Q HN 0.466 nan 8.270 nan 0.000 0.438 140 G N -0.696 108.118 108.800 0.023 0.000 2.403 140 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 140 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 140 G C 1.538 176.467 174.900 0.049 0.000 1.154 140 G CA 0.734 45.854 45.100 0.034 0.000 0.784 140 G HN 0.427 nan 8.290 nan 0.000 0.538 141 S N -0.050 115.676 115.700 0.042 0.000 2.383 141 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 141 S C 2.515 177.165 174.600 0.084 0.000 1.026 141 S CA 2.128 60.362 58.200 0.055 0.000 0.981 141 S CB -0.498 62.718 63.200 0.027 0.000 0.818 141 S HN 0.355 nan 8.310 nan 0.000 0.472 142 T N 2.909 117.498 114.554 0.059 0.000 2.674 142 T HA 0.011 4.361 4.350 -0.000 0.000 0.265 142 T C 1.738 176.524 174.700 0.144 0.000 1.039 142 T CA 1.550 63.694 62.100 0.073 0.000 1.150 142 T CB -0.417 68.464 68.868 0.023 0.000 0.864 142 T HN 0.315 nan 8.240 nan 0.000 0.427 143 L N 0.435 121.727 121.223 0.115 0.000 1.994 143 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 143 L C 2.597 179.592 176.870 0.208 0.000 1.071 143 L CA 1.095 56.030 54.840 0.159 0.000 0.745 143 L CB -0.669 41.450 42.059 0.100 0.000 0.892 143 L HN 0.220 nan 8.230 nan 0.000 0.431 144 L N -0.536 120.773 121.223 0.143 0.000 2.013 144 L HA -0.319 4.021 4.340 -0.000 0.000 0.212 144 L C 2.864 179.807 176.870 0.121 0.000 1.073 144 L CA 1.629 56.535 54.840 0.110 0.000 0.753 144 L CB -0.621 41.487 42.059 0.082 0.000 0.890 144 L HN 0.478 nan 8.230 nan 0.000 0.432 145 H N -0.777 118.338 119.070 0.075 0.000 2.353 145 H HA -0.278 4.278 4.556 -0.000 0.000 0.300 145 H C 2.147 177.529 175.328 0.089 0.000 1.090 145 H CA 2.333 58.416 56.048 0.058 0.000 1.327 145 H CB -0.253 29.544 29.762 0.059 0.000 1.383 145 H HN 0.430 nan 8.280 nan 0.000 0.508 146 F N 1.438 121.469 119.950 0.134 0.000 2.102 146 F HA -0.187 4.340 4.527 0.000 0.000 0.298 146 F C 2.385 178.240 175.800 0.091 0.000 1.105 146 F CA 1.127 59.208 58.000 0.135 0.000 1.239 146 F CB -0.506 38.575 39.000 0.136 0.000 0.991 146 F HN 0.044 nan 8.300 nan 0.000 0.474 147 I N 0.777 121.320 120.570 -0.046 0.000 2.226 147 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 147 I C 2.315 178.303 176.117 -0.215 0.000 1.100 147 I CA 1.490 62.684 61.300 -0.177 0.000 1.374 147 I CB -1.397 36.598 38.000 -0.008 0.000 1.057 147 I HN 0.245 nan 8.210 nan 0.000 0.413 148 K N 0.700 120.985 120.400 -0.191 0.000 2.026 148 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 148 K C 2.184 178.524 176.600 -0.433 0.000 1.048 148 K CA 1.257 57.399 56.287 -0.242 0.000 0.929 148 K CB -0.152 32.227 32.500 -0.202 0.000 0.713 148 K HN 0.189 nan 8.250 nan 0.000 0.439 149 K N 0.412 120.486 120.400 -0.544 0.000 2.103 149 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 149 K C 1.516 177.578 176.600 -0.897 0.000 1.048 149 K CA 1.401 57.234 56.287 -0.757 0.000 0.930 149 K CB 0.018 32.107 32.500 -0.686 0.000 0.716 149 K HN 0.348 nan 8.250 nan 0.000 0.444 150 H N -0.907 117.847 119.070 -0.528 0.000 2.539 150 H HA 0.125 4.681 4.556 -0.000 0.000 0.269 150 H C 1.499 176.689 175.328 -0.231 0.000 0.980 150 H CA 0.699 56.516 56.048 -0.386 0.000 1.152 150 H CB 0.563 30.034 29.762 -0.485 0.000 1.407 150 H HN 0.254 nan 8.280 nan 0.000 0.564 151 I N -1.743 118.734 120.570 -0.155 0.000 4.398 151 I HA -0.036 4.134 4.170 -0.000 0.000 0.310 151 I C 0.771 176.949 176.117 0.101 0.000 1.232 151 I CA 0.117 61.411 61.300 -0.010 0.000 1.312 151 I CB 0.670 38.647 38.000 -0.038 0.000 1.347 151 I HN 0.179 nan 8.210 nan 0.000 0.454 152 H N 0.247 119.253 119.070 -0.107 0.000 4.089 152 H HA -0.113 4.443 4.556 -0.000 0.000 0.142 152 H C 0.028 175.313 175.328 -0.071 0.000 0.778 152 H CA 1.296 57.286 56.048 -0.097 0.000 1.258 152 H CB -0.641 29.072 29.762 -0.083 0.000 0.810 152 H HN 0.384 nan 8.280 nan 0.000 0.487 153 E N 0.000 120.220 120.200 0.033 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 29.713 29.700 0.021 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000