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_3 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 55.300 55.300 0.001 0.000 0.988 101 M CB 0.000 32.601 32.600 0.002 0.000 1.302 102 V N 0.672 120.586 119.914 -0.001 0.000 2.515 102 V HA 0.049 4.173 4.120 0.006 0.000 0.250 102 V C 0.886 176.979 176.094 -0.002 0.000 1.058 102 V CA 1.437 63.735 62.300 -0.003 0.000 1.064 102 V CB -0.362 31.458 31.823 -0.005 0.000 0.675 102 V HN 0.608 nan 8.190 nan 0.000 0.461 103 I N 0.317 120.887 120.570 0.000 0.000 2.493 103 I HA 0.571 4.745 4.170 0.006 0.000 0.279 103 I C 0.005 176.125 176.117 0.004 0.000 1.045 103 I CA -0.302 60.999 61.300 0.002 0.000 1.106 103 I CB 1.350 39.351 38.000 0.003 0.000 1.216 103 I HN 0.102 nan 8.210 nan 0.000 0.459 104 A N 4.015 126.838 122.820 0.004 0.000 2.242 104 A HA 0.516 4.840 4.320 0.006 0.000 0.304 104 A C 1.215 178.803 177.584 0.006 0.000 1.100 104 A CA -0.233 51.807 52.037 0.005 0.000 0.860 104 A CB 0.568 19.570 19.000 0.004 0.000 1.168 104 A HN 0.668 nan 8.150 nan 0.000 0.503 105 T N 0.739 115.297 114.554 0.007 0.000 2.720 105 T HA -0.158 4.196 4.350 0.006 0.000 0.268 105 T C 1.268 175.973 174.700 0.008 0.000 1.037 105 T CA 2.129 64.234 62.100 0.008 0.000 1.144 105 T CB -0.434 68.439 68.868 0.008 0.000 0.864 105 T HN 0.878 nan 8.240 nan 0.000 0.444 106 D N 1.166 121.569 120.400 0.006 0.000 2.348 106 D HA -0.078 4.566 4.640 0.006 0.000 0.216 106 D C 1.247 177.550 176.300 0.005 0.000 0.970 106 D CA 0.553 54.556 54.000 0.005 0.000 0.889 106 D CB -0.389 40.413 40.800 0.004 0.000 0.912 106 D HN 0.263 nan 8.370 nan 0.000 0.524 107 D N -0.111 120.292 120.400 0.005 0.000 2.323 107 D HA 0.058 4.702 4.640 0.006 0.000 0.209 107 D C 1.906 178.210 176.300 0.007 0.000 0.973 107 D CA 0.307 54.309 54.000 0.004 0.000 0.874 107 D CB 0.498 41.300 40.800 0.003 0.000 0.930 107 D HN 0.334 nan 8.370 nan 0.000 0.521 108 L N 0.037 121.266 121.223 0.010 0.000 2.425 108 L HA 0.180 4.524 4.340 0.006 0.000 0.215 108 L C 0.736 177.615 176.870 0.014 0.000 1.065 108 L CA 0.240 55.089 54.840 0.014 0.000 0.842 108 L CB 0.325 42.394 42.059 0.017 0.000 1.033 108 L HN -0.051 nan 8.230 nan 0.000 0.474 109 E N -0.558 119.648 120.200 0.011 0.000 2.412 109 E HA 0.533 4.887 4.350 0.006 0.000 0.279 109 E C -1.100 175.505 176.600 0.008 0.000 0.984 109 E CA -0.807 55.599 56.400 0.010 0.000 0.788 109 E CB 2.163 31.870 29.700 0.012 0.000 1.277 109 E HN -0.068 nan 8.360 nan 0.000 0.455 110 T N -1.617 112.941 114.554 0.007 0.000 2.864 110 T HA 0.409 4.763 4.350 0.006 0.000 0.299 110 T C -0.189 174.514 174.700 0.005 0.000 1.166 110 T CA -0.818 61.285 62.100 0.005 0.000 1.007 110 T CB 1.277 70.148 68.868 0.004 0.000 1.219 110 T HN 0.383 nan 8.240 nan 0.000 0.506 111 T N 1.532 116.089 114.554 0.004 0.000 2.905 111 T HA 0.097 4.451 4.350 0.006 0.000 0.299 111 T C 0.769 175.471 174.700 0.004 0.000 1.024 111 T CA -0.241 61.861 62.100 0.004 0.000 1.151 111 T CB -0.443 68.427 68.868 0.003 0.000 0.987 111 T HN 0.950 nan 8.240 nan 0.000 0.535 112 C N 8.056 127.358 119.300 0.004 0.000 2.648 112 C HA 0.210 4.674 4.460 0.006 0.000 0.415 112 C C -0.372 174.620 174.990 0.003 0.000 1.366 112 C CA -1.787 57.233 59.018 0.004 0.000 1.756 112 C CB -0.014 27.728 27.740 0.004 0.000 2.549 112 C HN 0.702 nan 8.230 nan 0.000 0.597 113 P HA -0.084 nan 4.420 nan 0.000 0.220 113 P C 1.140 178.441 177.300 0.002 0.000 1.152 113 P CA 1.421 64.522 63.100 0.002 0.000 0.812 113 P CB -0.002 31.699 31.700 0.002 0.000 0.792 114 N N 0.594 119.295 118.700 0.002 0.000 2.084 114 N HA -0.141 4.603 4.740 0.006 0.000 0.190 114 N C 1.568 177.079 175.510 0.002 0.000 1.030 114 N CA 2.022 55.073 53.050 0.002 0.000 0.849 114 N CB -0.571 37.918 38.487 0.003 0.000 1.012 114 N HN 0.223 nan 8.380 nan 0.000 0.423 115 C N -2.431 116.870 119.300 0.003 0.000 3.038 115 C HA 0.492 4.955 4.460 0.006 0.000 0.279 115 C C 0.803 175.795 174.990 0.002 0.000 1.276 115 C CA -0.307 58.713 59.018 0.003 0.000 1.697 115 C CB -1.252 26.489 27.740 0.003 0.000 2.032 115 C HN 0.538 nan 8.230 nan 0.000 0.636 116 N N 0.736 119.437 118.700 0.002 0.000 2.747 116 N HA -0.071 4.672 4.740 0.006 0.000 0.249 116 N C 0.943 176.454 175.510 0.003 0.000 1.107 116 N CA 1.637 54.689 53.050 0.002 0.000 0.707 116 N CB -1.376 37.112 38.487 0.002 0.000 1.054 116 N HN 1.677 nan 8.380 nan 0.000 0.555 117 G N -2.795 106.007 108.800 0.003 0.000 2.194 117 G HA2 -0.315 3.649 3.960 0.006 0.000 0.236 117 G HA3 -0.315 3.649 3.960 0.006 0.000 0.236 117 G C 0.993 175.895 174.900 0.003 0.000 0.987 117 G CA 1.022 46.123 45.100 0.003 0.000 0.635 117 G HN 1.422 nan 8.290 nan 0.000 0.520 118 S N -0.036 115.666 115.700 0.003 0.000 2.406 118 S HA 0.349 4.823 4.470 0.006 0.000 0.228 118 S C 2.495 177.097 174.600 0.003 0.000 1.020 118 S CA 1.751 59.952 58.200 0.003 0.000 0.965 118 S CB -0.181 63.021 63.200 0.002 0.000 0.798 118 S HN 2.424 nan 8.310 nan 0.000 0.488 119 G N 1.184 109.986 108.800 0.003 0.000 2.162 119 G HA2 -0.205 3.758 3.960 0.006 0.000 0.260 119 G HA3 -0.205 3.758 3.960 0.006 0.000 0.260 119 G C 0.027 174.929 174.900 0.003 0.000 0.976 119 G CA 0.182 45.285 45.100 0.004 0.000 0.655 119 G HN 0.571 nan 8.290 nan 0.000 0.533 120 R N -0.020 120.482 120.500 0.003 0.000 2.750 120 R HA 0.635 4.979 4.340 0.006 0.000 0.281 120 R C -0.603 175.699 176.300 0.002 0.000 0.972 120 R CA -0.840 55.261 56.100 0.003 0.000 0.912 120 R CB 1.687 31.989 30.300 0.002 0.000 1.187 120 R HN 0.399 nan 8.270 nan 0.000 0.464 121 E N 2.132 122.333 120.200 0.002 0.000 3.374 121 E HA 0.104 4.458 4.350 0.006 0.000 0.223 121 E C -0.738 175.863 176.600 0.002 0.000 1.210 121 E CA -0.271 56.130 56.400 0.002 0.000 0.987 121 E CB 0.553 30.254 29.700 0.002 0.000 1.322 121 E HN 0.279 nan 8.360 nan 0.000 0.404 122 E N 2.286 122.487 120.200 0.002 0.000 2.653 122 E HA -0.065 4.289 4.350 0.006 0.000 0.264 122 E C -1.600 175.001 176.600 0.002 0.000 0.949 122 E CA -0.482 55.919 56.400 0.002 0.000 0.953 122 E CB 0.449 30.149 29.700 0.002 0.000 0.925 122 E HN 0.453 nan 8.360 nan 0.000 0.475 123 P HA 0.184 nan 4.420 nan 0.000 0.249 123 P C -0.313 176.988 177.300 0.002 0.000 1.583 123 P CA 0.159 63.260 63.100 0.002 0.000 0.988 123 P CB 0.677 32.378 31.700 0.001 0.000 1.530 124 E N 1.189 121.390 120.200 0.002 0.000 2.299 124 E HA 0.437 4.791 4.350 0.006 0.000 0.260 124 E C -2.680 173.922 176.600 0.002 0.000 0.944 124 E CA -2.460 53.941 56.400 0.002 0.000 0.815 124 E CB 1.092 30.793 29.700 0.002 0.000 1.252 124 E HN 0.068 nan 8.360 nan 0.000 0.418 125 P HA 0.036 nan 4.420 nan 0.000 0.275 125 P C 0.164 177.465 177.300 0.003 0.000 1.228 125 P CA -0.375 62.727 63.100 0.003 0.000 0.786 125 P CB 0.554 32.256 31.700 0.003 0.000 0.927 126 C N 5.767 125.069 119.300 0.003 0.000 2.638 126 C HA 0.101 4.565 4.460 0.006 0.000 0.410 126 C C -0.649 174.343 174.990 0.004 0.000 1.404 126 C CA -1.259 57.761 59.018 0.003 0.000 1.651 126 C CB -0.921 26.821 27.740 0.003 0.000 2.495 126 C HN 0.474 nan 8.230 nan 0.000 0.606 127 P HA -0.103 nan 4.420 nan 0.000 0.223 127 P C 1.226 178.529 177.300 0.004 0.000 1.151 127 P CA 1.363 64.465 63.100 0.004 0.000 0.787 127 P CB -0.009 31.693 31.700 0.003 0.000 0.788 128 K N 0.163 120.566 120.400 0.004 0.000 2.186 128 K HA -0.042 4.282 4.320 0.006 0.000 0.202 128 K C 1.525 178.129 176.600 0.006 0.000 1.052 128 K CA 1.461 57.751 56.287 0.005 0.000 0.965 128 K CB -0.011 32.491 32.500 0.004 0.000 0.746 128 K HN 0.249 nan 8.250 nan 0.000 0.457 129 C N -1.193 118.111 119.300 0.006 0.000 3.336 129 C HA 0.398 4.862 4.460 0.006 0.000 0.291 129 C C 0.667 175.661 174.990 0.007 0.000 1.363 129 C CA -0.736 58.286 59.018 0.007 0.000 1.737 129 C CB -0.547 27.197 27.740 0.006 0.000 2.274 129 C HN 0.513 nan 8.230 nan 0.000 0.663 130 L N 1.502 122.729 121.223 0.006 0.000 3.865 130 L HA -0.034 4.310 4.340 0.006 0.000 0.408 130 L C 1.190 178.063 176.870 0.005 0.000 1.209 130 L CA 1.434 56.277 54.840 0.006 0.000 0.940 130 L CB -1.433 40.630 42.059 0.006 0.000 1.971 130 L HN 1.478 nan 8.230 nan 0.000 0.899 131 G N -1.745 107.058 108.800 0.005 0.000 2.195 131 G HA2 -0.365 3.599 3.960 0.006 0.000 0.246 131 G HA3 -0.365 3.599 3.960 0.006 0.000 0.246 131 G C 1.026 175.929 174.900 0.005 0.000 0.984 131 G CA 0.417 45.519 45.100 0.004 0.000 0.633 131 G HN 0.527 nan 8.290 nan 0.000 0.525 132 K N 0.056 120.459 120.400 0.006 0.000 2.228 132 K HA 0.335 4.659 4.320 0.006 0.000 0.202 132 K C 2.133 178.737 176.600 0.006 0.000 1.051 132 K CA 0.893 57.184 56.287 0.006 0.000 0.960 132 K CB -0.096 32.409 32.500 0.008 0.000 0.743 132 K HN 1.319 nan 8.250 nan 0.000 0.458 133 G N 1.143 109.946 108.800 0.005 0.000 2.199 133 G HA2 -0.262 3.702 3.960 0.006 0.000 0.254 133 G HA3 -0.262 3.702 3.960 0.006 0.000 0.254 133 G C 0.157 175.060 174.900 0.005 0.000 0.982 133 G CA 0.377 45.480 45.100 0.005 0.000 0.632 133 G HN 0.273 nan 8.290 nan 0.000 0.529 134 V N -1.117 118.801 119.914 0.006 0.000 3.040 134 V HA 0.917 5.041 4.120 0.006 0.000 0.312 134 V C 0.174 176.273 176.094 0.008 0.000 1.115 134 V CA -1.003 61.301 62.300 0.007 0.000 0.998 134 V CB 2.126 33.953 31.823 0.008 0.000 1.042 134 V HN 1.094 nan 8.190 nan 0.000 0.433 135 I N 0.016 120.590 120.570 0.008 0.000 2.846 135 I HA 0.698 4.872 4.170 0.006 0.000 0.307 135 I C -0.663 175.460 176.117 0.010 0.000 1.053 135 I CA -1.175 60.130 61.300 0.009 0.000 1.050 135 I CB 2.106 40.110 38.000 0.007 0.000 1.239 135 I HN 0.605 nan 8.210 nan 0.000 0.439 136 L N 2.497 123.727 121.223 0.012 0.000 2.418 136 L HA 0.400 4.744 4.340 0.006 0.000 0.265 136 L C 0.879 177.755 176.870 0.011 0.000 1.143 136 L CA -0.406 54.443 54.840 0.014 0.000 0.809 136 L CB 1.292 43.364 42.059 0.020 0.000 1.124 136 L HN 0.834 nan 8.230 nan 0.000 0.456 137 T N -1.351 113.209 114.554 0.011 0.000 2.849 137 T HA 0.421 4.775 4.350 0.006 0.000 0.276 137 T C 1.138 175.842 174.700 0.007 0.000 0.971 137 T CA -0.169 61.935 62.100 0.007 0.000 0.949 137 T CB 1.421 70.293 68.868 0.006 0.000 1.093 137 T HN 0.611 nan 8.240 nan 0.000 0.545 138 A N 0.166 122.987 122.820 0.002 0.000 1.883 138 A HA -0.137 4.187 4.320 0.006 0.000 0.217 138 A C 2.407 179.992 177.584 0.003 0.000 1.186 138 A CA 2.209 54.245 52.037 -0.002 0.000 0.624 138 A CB -1.387 17.609 19.000 -0.007 0.000 0.822 138 A HN 0.885 nan 8.150 nan 0.000 0.444 139 Q N -0.115 119.687 119.800 0.004 0.000 2.050 139 Q HA -0.047 4.297 4.340 0.006 0.000 0.202 139 Q C 1.974 177.986 176.000 0.020 0.000 0.980 139 Q CA 2.389 58.197 55.803 0.007 0.000 0.840 139 Q CB -1.121 27.618 28.738 0.003 0.000 0.898 139 Q HN 0.484 nan 8.270 nan 0.000 0.424 140 G N -0.571 108.242 108.800 0.022 0.000 2.418 140 G HA2 -0.284 3.679 3.960 0.006 0.000 0.217 140 G HA3 -0.284 3.679 3.960 0.006 0.000 0.217 140 G C 1.577 176.505 174.900 0.048 0.000 1.158 140 G CA 1.075 46.195 45.100 0.033 0.000 0.771 140 G HN 0.472 nan 8.290 nan 0.000 0.545 141 S N -0.247 115.477 115.700 0.040 0.000 2.383 141 S HA -0.092 4.382 4.470 0.006 0.000 0.227 141 S C 2.468 177.116 174.600 0.080 0.000 1.026 141 S CA 2.086 60.318 58.200 0.052 0.000 0.981 141 S CB -0.520 62.695 63.200 0.025 0.000 0.818 141 S HN 0.331 nan 8.310 nan 0.000 0.472 142 T N 2.465 117.053 114.554 0.058 0.000 2.777 142 T HA 0.071 4.425 4.350 0.006 0.000 0.266 142 T C 1.679 176.465 174.700 0.144 0.000 1.040 142 T CA 1.332 63.476 62.100 0.074 0.000 1.141 142 T CB -0.291 68.590 68.868 0.022 0.000 0.868 142 T HN 0.306 nan 8.240 nan 0.000 0.444 143 L N 0.259 121.552 121.223 0.118 0.000 2.044 143 L HA 0.056 4.400 4.340 0.006 0.000 0.205 143 L C 2.500 179.494 176.870 0.206 0.000 1.075 143 L CA 0.853 55.790 54.840 0.161 0.000 0.747 143 L CB -0.429 41.690 42.059 0.101 0.000 0.903 143 L HN 0.239 nan 8.230 nan 0.000 0.435 144 L N -0.576 120.735 121.223 0.145 0.000 2.012 144 L HA -0.310 4.034 4.340 0.006 0.000 0.210 144 L C 2.796 179.741 176.870 0.125 0.000 1.073 144 L CA 1.587 56.494 54.840 0.113 0.000 0.748 144 L CB -0.633 41.477 42.059 0.085 0.000 0.891 144 L HN 0.466 nan 8.230 nan 0.000 0.431 145 H N -0.718 118.397 119.070 0.075 0.000 2.352 145 H HA -0.292 4.261 4.556 -0.005 0.000 0.299 145 H C 2.176 177.561 175.328 0.096 0.000 1.097 145 H CA 2.437 58.521 56.048 0.060 0.000 1.311 145 H CB -0.274 29.525 29.762 0.061 0.000 1.377 145 H HN 0.392 nan 8.280 nan 0.000 0.504 146 F N 1.471 121.491 119.950 0.115 0.000 2.075 146 F HA -0.213 4.318 4.527 0.008 0.000 0.297 146 F C 2.426 178.279 175.800 0.089 0.000 1.113 146 F CA 1.211 59.283 58.000 0.120 0.000 1.218 146 F CB -0.579 38.498 39.000 0.128 0.000 0.984 146 F HN 0.055 nan 8.300 nan 0.000 0.472 147 I N 0.866 121.405 120.570 -0.051 0.000 2.127 147 I HA -0.308 3.866 4.170 0.006 0.000 0.241 147 I C 2.337 178.332 176.117 -0.204 0.000 1.075 147 I CA 1.609 62.805 61.300 -0.173 0.000 1.334 147 I CB -1.511 36.485 38.000 -0.007 0.000 1.040 147 I HN 0.229 nan 8.210 nan 0.000 0.405 148 K N 0.609 120.908 120.400 -0.169 0.000 2.063 148 K HA -0.229 4.095 4.320 0.006 0.000 0.208 148 K C 2.158 178.536 176.600 -0.370 0.000 1.048 148 K CA 1.511 57.673 56.287 -0.208 0.000 0.928 148 K CB -0.186 32.211 32.500 -0.172 0.000 0.713 148 K HN 0.210 nan 8.250 nan 0.000 0.442 149 K N 0.295 120.397 120.400 -0.496 0.000 2.032 149 K HA -0.196 4.128 4.320 0.006 0.000 0.209 149 K C 1.874 177.937 176.600 -0.895 0.000 1.048 149 K CA 1.542 57.398 56.287 -0.717 0.000 0.927 149 K CB 0.013 32.092 32.500 -0.703 0.000 0.712 149 K HN 0.344 nan 8.250 nan 0.000 0.441 150 H N -0.749 118.019 119.070 -0.504 0.000 2.497 150 H HA 0.072 4.639 4.556 0.018 0.000 0.282 150 H C 2.023 177.276 175.328 -0.125 0.000 1.003 150 H CA 0.985 56.830 56.048 -0.338 0.000 1.307 150 H CB 0.393 29.892 29.762 -0.438 0.000 1.437 150 H HN 0.225 nan 8.280 nan 0.000 0.544 151 I N -0.565 119.966 120.570 -0.064 0.000 3.035 151 I HA -0.133 4.040 4.170 0.006 0.000 0.271 151 I C 0.906 177.100 176.117 0.128 0.000 1.190 151 I CA 0.462 61.780 61.300 0.030 0.000 1.472 151 I CB 0.091 38.078 38.000 -0.022 0.000 1.116 151 I HN 0.332 nan 8.210 nan 0.000 0.443 152 H N -0.223 118.780 119.070 -0.111 0.000 4.581 152 H HA -0.181 4.374 4.556 -0.001 0.000 0.115 152 H C 0.385 175.668 175.328 -0.074 0.000 0.667 152 H CA 1.521 57.507 56.048 -0.102 0.000 1.233 152 H CB -0.927 28.784 29.762 -0.086 0.000 0.683 152 H HN 0.472 nan 8.280 nan 0.000 0.567 153 E N 0.000 120.228 120.200 0.046 0.000 0.000 153 E HA 0.000 4.354 4.350 0.006 0.000 0.000 153 E CA 0.000 56.409 56.400 0.015 0.000 0.000 153 E CB 0.000 29.710 29.700 0.017 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000