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_E 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 -0.001 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 0.002 0.000 1.302 102 V N 0.914 120.827 119.914 -0.002 0.000 2.392 102 V HA -0.030 4.090 4.120 -0.000 0.000 0.249 102 V C 0.959 177.051 176.094 -0.003 0.000 1.059 102 V CA 1.671 63.969 62.300 -0.003 0.000 1.051 102 V CB -0.399 31.420 31.823 -0.005 0.000 0.658 102 V HN 0.633 nan 8.190 nan 0.000 0.455 103 I N 0.045 120.615 120.570 -0.001 0.000 2.476 103 I HA 0.563 4.733 4.170 -0.000 0.000 0.281 103 I C 0.003 176.122 176.117 0.004 0.000 1.040 103 I CA -0.324 60.977 61.300 0.001 0.000 1.094 103 I CB 1.414 39.415 38.000 0.002 0.000 1.219 103 I HN 0.113 nan 8.210 nan 0.000 0.450 104 A N 4.078 126.900 122.820 0.003 0.000 2.257 104 A HA 0.483 4.803 4.320 -0.000 0.000 0.289 104 A C 1.217 178.804 177.584 0.006 0.000 1.095 104 A CA -0.228 51.812 52.037 0.004 0.000 0.836 104 A CB 0.527 19.529 19.000 0.003 0.000 1.111 104 A HN 0.695 nan 8.150 nan 0.000 0.497 105 T N 0.675 115.233 114.554 0.007 0.000 2.759 105 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 105 T C 1.300 176.004 174.700 0.008 0.000 1.042 105 T CA 2.131 64.236 62.100 0.008 0.000 1.140 105 T CB -0.409 68.464 68.868 0.008 0.000 0.864 105 T HN 0.893 nan 8.240 nan 0.000 0.455 106 D N 1.052 121.456 120.400 0.006 0.000 2.371 106 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 106 D C 1.181 177.483 176.300 0.005 0.000 0.986 106 D CA 0.558 54.560 54.000 0.005 0.000 0.899 106 D CB -0.342 40.460 40.800 0.004 0.000 0.902 106 D HN 0.231 nan 8.370 nan 0.000 0.530 107 D N -0.272 120.131 120.400 0.005 0.000 2.333 107 D HA 0.092 4.731 4.640 -0.000 0.000 0.208 107 D C 1.888 178.192 176.300 0.007 0.000 0.984 107 D CA 0.259 54.261 54.000 0.004 0.000 0.873 107 D CB 0.535 41.337 40.800 0.003 0.000 0.935 107 D HN 0.327 nan 8.370 nan 0.000 0.521 108 L N 0.053 121.281 121.223 0.010 0.000 2.425 108 L HA 0.197 4.537 4.340 -0.000 0.000 0.215 108 L C 0.663 177.541 176.870 0.014 0.000 1.065 108 L CA 0.242 55.090 54.840 0.014 0.000 0.842 108 L CB 0.344 42.413 42.059 0.017 0.000 1.033 108 L HN -0.063 nan 8.230 nan 0.000 0.474 109 E N -0.318 119.889 120.200 0.011 0.000 2.366 109 E HA 0.483 4.833 4.350 -0.000 0.000 0.278 109 E C -1.152 175.452 176.600 0.008 0.000 0.923 109 E CA -0.784 55.622 56.400 0.011 0.000 0.761 109 E CB 2.097 31.805 29.700 0.012 0.000 1.231 109 E HN -0.052 nan 8.360 nan 0.000 0.443 110 T N -1.094 113.465 114.554 0.007 0.000 2.901 110 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 110 T C 0.004 174.707 174.700 0.005 0.000 1.084 110 T CA -0.817 61.286 62.100 0.005 0.000 1.008 110 T CB 1.357 70.227 68.868 0.004 0.000 1.170 110 T HN 0.378 nan 8.240 nan 0.000 0.509 111 T N 1.522 116.079 114.554 0.004 0.000 2.905 111 T HA 0.099 4.449 4.350 -0.000 0.000 0.299 111 T C 0.734 175.436 174.700 0.004 0.000 1.024 111 T CA -0.287 61.815 62.100 0.004 0.000 1.151 111 T CB -0.427 68.443 68.868 0.003 0.000 0.987 111 T HN 0.948 nan 8.240 nan 0.000 0.535 112 C N 8.116 127.418 119.300 0.004 0.000 2.648 112 C HA 0.229 4.688 4.460 -0.000 0.000 0.415 112 C C -0.419 174.573 174.990 0.003 0.000 1.366 112 C CA -1.828 57.192 59.018 0.004 0.000 1.756 112 C CB -0.003 27.740 27.740 0.004 0.000 2.549 112 C HN 0.695 nan 8.230 nan 0.000 0.597 113 P HA -0.083 nan 4.420 nan 0.000 0.222 113 P C 1.024 178.325 177.300 0.002 0.000 1.153 113 P CA 1.435 64.536 63.100 0.002 0.000 0.798 113 P CB 0.002 31.703 31.700 0.002 0.000 0.796 114 N N 0.342 119.043 118.700 0.002 0.000 2.300 114 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 114 N C 1.375 176.886 175.510 0.002 0.000 1.016 114 N CA 1.401 54.452 53.050 0.002 0.000 0.876 114 N CB -0.405 38.084 38.487 0.003 0.000 0.979 114 N HN 0.205 nan 8.380 nan 0.000 0.432 115 C N -2.341 116.961 119.300 0.003 0.000 3.491 115 C HA 0.497 4.956 4.460 -0.000 0.000 0.298 115 C C 0.766 175.758 174.990 0.003 0.000 1.424 115 C CA -0.457 58.563 59.018 0.003 0.000 1.772 115 C CB -1.353 26.389 27.740 0.003 0.000 2.447 115 C HN 0.449 nan 8.230 nan 0.000 0.670 116 N N 1.018 119.720 118.700 0.003 0.000 2.693 116 N HA -0.091 4.649 4.740 -0.000 0.000 0.249 116 N C 0.997 176.509 175.510 0.003 0.000 1.119 116 N CA 1.814 54.865 53.050 0.002 0.000 0.717 116 N CB -1.356 37.132 38.487 0.002 0.000 1.071 116 N HN 1.779 nan 8.380 nan 0.000 0.555 117 G N -3.031 105.771 108.800 0.003 0.000 2.176 117 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 117 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 117 G C 0.913 175.815 174.900 0.003 0.000 0.986 117 G CA 0.953 46.055 45.100 0.003 0.000 0.643 117 G HN 1.374 nan 8.290 nan 0.000 0.522 118 S N -0.122 115.580 115.700 0.003 0.000 2.461 118 S HA 0.365 4.835 4.470 -0.000 0.000 0.228 118 S C 2.441 177.043 174.600 0.003 0.000 1.005 118 S CA 1.643 59.844 58.200 0.003 0.000 0.942 118 S CB -0.062 63.140 63.200 0.003 0.000 0.776 118 S HN 2.382 nan 8.310 nan 0.000 0.514 119 G N 1.303 110.106 108.800 0.004 0.000 2.162 119 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 119 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 119 G C 0.032 174.934 174.900 0.004 0.000 0.976 119 G CA 0.224 45.327 45.100 0.004 0.000 0.655 119 G HN 0.565 nan 8.290 nan 0.000 0.533 120 R N 0.005 120.507 120.500 0.003 0.000 2.750 120 R HA 0.635 4.975 4.340 -0.000 0.000 0.281 120 R C -0.533 175.768 176.300 0.003 0.000 0.972 120 R CA -0.871 55.231 56.100 0.003 0.000 0.912 120 R CB 1.634 31.936 30.300 0.003 0.000 1.187 120 R HN 0.401 nan 8.270 nan 0.000 0.464 121 E N 2.140 122.342 120.200 0.002 0.000 3.651 121 E HA 0.101 4.450 4.350 -0.000 0.000 0.220 121 E C -0.722 175.879 176.600 0.002 0.000 1.222 121 E CA -0.269 56.132 56.400 0.002 0.000 1.114 121 E CB 0.533 30.235 29.700 0.002 0.000 1.278 121 E HN 0.279 nan 8.360 nan 0.000 0.412 122 E N 2.184 122.386 120.200 0.002 0.000 2.604 122 E HA -0.077 4.273 4.350 -0.000 0.000 0.267 122 E C -1.582 175.019 176.600 0.002 0.000 0.970 122 E CA -0.431 55.970 56.400 0.002 0.000 0.956 122 E CB 0.410 30.111 29.700 0.002 0.000 0.939 122 E HN 0.453 nan 8.360 nan 0.000 0.465 123 P HA 0.166 nan 4.420 nan 0.000 0.249 123 P C -0.313 176.988 177.300 0.002 0.000 1.544 123 P CA 0.194 63.295 63.100 0.002 0.000 0.932 123 P CB 0.666 32.367 31.700 0.002 0.000 1.524 124 E N 1.154 121.355 120.200 0.002 0.000 2.299 124 E HA 0.446 4.796 4.350 -0.000 0.000 0.260 124 E C -2.699 173.903 176.600 0.003 0.000 0.944 124 E CA -2.501 53.900 56.400 0.002 0.000 0.815 124 E CB 1.066 30.767 29.700 0.002 0.000 1.252 124 E HN 0.066 nan 8.360 nan 0.000 0.418 125 P HA 0.044 nan 4.420 nan 0.000 0.275 125 P C 0.145 177.447 177.300 0.003 0.000 1.228 125 P CA -0.392 62.710 63.100 0.003 0.000 0.786 125 P CB 0.514 32.217 31.700 0.004 0.000 0.927 126 C N 5.597 124.900 119.300 0.003 0.000 2.638 126 C HA 0.115 4.575 4.460 -0.000 0.000 0.410 126 C C -0.930 174.062 174.990 0.004 0.000 1.404 126 C CA -1.166 57.854 59.018 0.004 0.000 1.651 126 C CB -1.096 26.646 27.740 0.004 0.000 2.495 126 C HN 0.454 nan 8.230 nan 0.000 0.606 127 P HA -0.084 nan 4.420 nan 0.000 0.222 127 P C 1.434 178.737 177.300 0.005 0.000 1.147 127 P CA 1.287 64.389 63.100 0.004 0.000 0.790 127 P CB -0.033 31.669 31.700 0.003 0.000 0.780 128 K N -0.260 120.143 120.400 0.004 0.000 2.116 128 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 128 K C 1.348 177.951 176.600 0.006 0.000 1.052 128 K CA 1.626 57.916 56.287 0.005 0.000 0.952 128 K CB -0.091 32.411 32.500 0.004 0.000 0.729 128 K HN 0.259 nan 8.250 nan 0.000 0.446 129 C N -0.656 118.648 119.300 0.006 0.000 3.336 129 C HA 0.402 4.861 4.460 -0.000 0.000 0.291 129 C C 0.977 175.971 174.990 0.007 0.000 1.363 129 C CA -0.778 58.244 59.018 0.007 0.000 1.737 129 C CB -0.389 27.355 27.740 0.007 0.000 2.274 129 C HN 0.527 nan 8.230 nan 0.000 0.663 130 L N 1.412 122.639 121.223 0.007 0.000 3.843 130 L HA -0.186 4.153 4.340 -0.000 0.000 0.411 130 L C 1.147 178.020 176.870 0.006 0.000 1.205 130 L CA 1.381 56.225 54.840 0.006 0.000 0.945 130 L CB -1.570 40.493 42.059 0.007 0.000 1.929 130 L HN 1.215 nan 8.230 nan 0.000 0.934 131 G N -0.702 108.101 108.800 0.005 0.000 2.175 131 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 131 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 131 G C 0.901 175.804 174.900 0.005 0.000 0.982 131 G CA 0.490 45.593 45.100 0.005 0.000 0.641 131 G HN 0.509 nan 8.290 nan 0.000 0.527 132 K N -0.025 120.379 120.400 0.006 0.000 2.305 132 K HA 0.380 4.699 4.320 -0.000 0.000 0.199 132 K C 2.093 178.696 176.600 0.006 0.000 1.047 132 K CA 0.823 57.114 56.287 0.007 0.000 0.976 132 K CB -0.007 32.498 32.500 0.008 0.000 0.765 132 K HN 1.290 nan 8.250 nan 0.000 0.474 133 G N 1.160 109.964 108.800 0.006 0.000 2.179 133 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 133 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 133 G C 0.125 175.028 174.900 0.006 0.000 0.977 133 G CA 0.378 45.481 45.100 0.005 0.000 0.641 133 G HN 0.273 nan 8.290 nan 0.000 0.533 134 V N -1.310 118.608 119.914 0.007 0.000 3.078 134 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 134 V C 0.123 176.222 176.094 0.008 0.000 1.138 134 V CA -1.009 61.295 62.300 0.007 0.000 1.007 134 V CB 2.123 33.951 31.823 0.008 0.000 1.045 134 V HN 1.103 nan 8.190 nan 0.000 0.432 135 I N 0.184 120.759 120.570 0.008 0.000 2.846 135 I HA 0.708 4.878 4.170 -0.000 0.000 0.307 135 I C -0.627 175.496 176.117 0.010 0.000 1.053 135 I CA -1.169 60.137 61.300 0.009 0.000 1.050 135 I CB 2.075 40.079 38.000 0.007 0.000 1.239 135 I HN 0.608 nan 8.210 nan 0.000 0.439 136 L N 2.361 123.591 121.223 0.012 0.000 2.418 136 L HA 0.417 4.756 4.340 -0.000 0.000 0.265 136 L C 0.822 177.699 176.870 0.011 0.000 1.143 136 L CA -0.448 54.400 54.840 0.014 0.000 0.809 136 L CB 1.341 43.412 42.059 0.020 0.000 1.124 136 L HN 0.832 nan 8.230 nan 0.000 0.456 137 T N -1.553 113.008 114.554 0.011 0.000 2.862 137 T HA 0.423 4.772 4.350 -0.000 0.000 0.276 137 T C 1.110 175.815 174.700 0.008 0.000 0.974 137 T CA -0.180 61.925 62.100 0.007 0.000 0.966 137 T CB 1.488 70.359 68.868 0.006 0.000 1.072 137 T HN 0.613 nan 8.240 nan 0.000 0.538 138 A N 0.164 122.985 122.820 0.003 0.000 1.908 138 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 138 A C 2.388 179.975 177.584 0.005 0.000 1.181 138 A CA 2.176 54.213 52.037 0.000 0.000 0.627 138 A CB -1.323 17.674 19.000 -0.005 0.000 0.818 138 A HN 0.887 nan 8.150 nan 0.000 0.445 139 Q N -0.138 119.665 119.800 0.005 0.000 2.084 139 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 139 Q C 1.936 177.948 176.000 0.021 0.000 0.978 139 Q CA 2.243 58.051 55.803 0.008 0.000 0.844 139 Q CB -0.997 27.743 28.738 0.003 0.000 0.898 139 Q HN 0.479 nan 8.270 nan 0.000 0.426 140 G N -0.564 108.249 108.800 0.023 0.000 2.402 140 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 140 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 140 G C 1.562 176.491 174.900 0.049 0.000 1.162 140 G CA 0.917 46.037 45.100 0.033 0.000 0.777 140 G HN 0.457 nan 8.290 nan 0.000 0.539 141 S N -0.093 115.632 115.700 0.041 0.000 2.368 141 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 141 S C 2.491 177.142 174.600 0.084 0.000 1.030 141 S CA 2.282 60.513 58.200 0.052 0.000 0.999 141 S CB -0.637 62.576 63.200 0.023 0.000 0.844 141 S HN 0.340 nan 8.310 nan 0.000 0.459 142 T N 2.540 117.132 114.554 0.063 0.000 2.746 142 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 142 T C 1.715 176.505 174.700 0.151 0.000 1.039 142 T CA 1.505 63.657 62.100 0.086 0.000 1.142 142 T CB -0.355 68.533 68.868 0.033 0.000 0.866 142 T HN 0.319 nan 8.240 nan 0.000 0.444 143 L N 0.120 121.414 121.223 0.118 0.000 2.027 143 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 143 L C 2.423 179.415 176.870 0.203 0.000 1.074 143 L CA 0.729 55.662 54.840 0.155 0.000 0.745 143 L CB -0.467 41.649 42.059 0.094 0.000 0.898 143 L HN 0.216 nan 8.230 nan 0.000 0.433 144 L N -0.701 120.609 121.223 0.145 0.000 2.046 144 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 144 L C 2.680 179.626 176.870 0.127 0.000 1.077 144 L CA 1.791 56.700 54.840 0.115 0.000 0.747 144 L CB -0.839 41.270 42.059 0.084 0.000 0.896 144 L HN 0.292 nan 8.230 nan 0.000 0.432 145 H N -1.438 117.680 119.070 0.079 0.000 2.352 145 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 145 H C 2.146 177.533 175.328 0.099 0.000 1.097 145 H CA 2.276 58.363 56.048 0.064 0.000 1.311 145 H CB -0.230 29.570 29.762 0.063 0.000 1.377 145 H HN 0.446 nan 8.280 nan 0.000 0.504 146 F N 1.480 121.468 119.950 0.063 0.000 2.069 146 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 146 F C 2.377 178.216 175.800 0.064 0.000 1.113 146 F CA 1.219 59.264 58.000 0.075 0.000 1.214 146 F CB -0.561 38.503 39.000 0.106 0.000 0.978 146 F HN 0.057 nan 8.300 nan 0.000 0.474 147 I N 1.037 121.562 120.570 -0.076 0.000 2.127 147 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 147 I C 2.297 178.285 176.117 -0.216 0.000 1.075 147 I CA 1.632 62.815 61.300 -0.195 0.000 1.334 147 I CB -1.510 36.481 38.000 -0.016 0.000 1.040 147 I HN 0.232 nan 8.210 nan 0.000 0.405 148 K N 0.583 120.882 120.400 -0.169 0.000 2.103 148 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 148 K C 2.118 178.514 176.600 -0.342 0.000 1.048 148 K CA 1.409 57.580 56.287 -0.193 0.000 0.930 148 K CB -0.211 32.202 32.500 -0.145 0.000 0.716 148 K HN 0.277 nan 8.250 nan 0.000 0.444 149 K N 0.483 120.600 120.400 -0.471 0.000 2.057 149 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 149 K C 1.828 177.922 176.600 -0.844 0.000 1.049 149 K CA 1.320 57.203 56.287 -0.674 0.000 0.931 149 K CB 0.060 32.142 32.500 -0.697 0.000 0.714 149 K HN 0.308 nan 8.250 nan 0.000 0.440 150 H N -0.572 118.177 119.070 -0.535 0.000 2.497 150 H HA 0.089 4.645 4.556 -0.000 0.000 0.282 150 H C 1.919 177.113 175.328 -0.224 0.000 1.003 150 H CA 0.944 56.745 56.048 -0.412 0.000 1.307 150 H CB 0.457 29.910 29.762 -0.516 0.000 1.437 150 H HN 0.215 nan 8.280 nan 0.000 0.544 151 I N -0.645 119.852 120.570 -0.122 0.000 3.427 151 I HA -0.119 4.051 4.170 -0.000 0.000 0.288 151 I C 1.020 177.187 176.117 0.083 0.000 1.249 151 I CA 0.330 61.624 61.300 -0.010 0.000 1.421 151 I CB 0.101 38.078 38.000 -0.039 0.000 1.086 151 I HN 0.300 nan 8.210 nan 0.000 0.448 152 H N 0.548 119.554 119.070 -0.108 0.000 5.083 152 H HA -0.254 4.302 4.556 -0.000 0.000 0.082 152 H C 0.695 175.982 175.328 -0.069 0.000 0.560 152 H CA 2.076 58.066 56.048 -0.095 0.000 1.129 152 H CB -0.953 28.762 29.762 -0.079 0.000 0.554 152 H HN 0.612 nan 8.280 nan 0.000 0.676 153 E N 0.000 120.241 120.200 0.069 0.000 0.000 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 153 E CA 0.000 56.416 56.400 0.026 0.000 0.000 153 E CB 0.000 29.714 29.700 0.023 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000