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 3ffg_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDc DQFCHEEQNS VVcSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 87 K C 0.000 176.601 176.600 0.002 0.000 0.988 87 K CA 0.000 56.288 56.287 0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 0.000 0.000 1.064 88 L N 0.207 121.432 121.223 0.004 0.000 5.352 88 L HA -0.497 3.843 4.340 0.000 0.000 0.053 88 L C 1.708 178.582 176.870 0.006 0.000 2.872 88 L CA 2.061 56.906 54.840 0.007 0.000 1.575 88 L CB -1.678 40.387 42.059 0.010 0.000 2.871 88 L HN 0.295 8.525 8.230 -0.000 0.000 0.934 89 C N -0.279 119.024 119.300 0.006 0.000 2.419 89 C HA -0.100 4.360 4.460 0.000 0.000 0.281 89 C C 2.720 177.707 174.990 -0.004 0.000 1.336 89 C CA 1.308 60.327 59.018 0.002 0.000 1.770 89 C CB -0.956 26.779 27.740 -0.009 0.000 1.929 89 C HN 0.613 8.843 8.230 -0.000 0.000 0.509 90 S N -0.164 115.533 115.700 -0.005 0.000 2.527 90 S HA 0.077 4.547 4.470 0.000 0.000 0.222 90 S C 0.425 175.023 174.600 -0.003 0.000 0.985 90 S CA 0.195 58.392 58.200 -0.006 0.000 0.921 90 S CB -0.144 63.052 63.200 -0.006 0.000 0.772 90 S HN 0.488 8.798 8.310 -0.000 0.000 0.529 91 L N 2.945 124.167 121.223 -0.001 0.000 2.288 91 L HA 0.360 4.700 4.340 0.000 0.000 0.283 91 L C -0.338 176.532 176.870 -0.001 0.000 1.072 91 L CA 0.047 54.886 54.840 -0.001 0.000 0.862 91 L CB -0.287 41.773 42.059 0.000 0.000 1.245 91 L HN -0.044 8.186 8.230 -0.000 0.000 0.432 92 D N 3.465 123.864 120.400 -0.002 0.000 2.686 92 D HA -0.300 4.340 4.640 0.000 0.000 0.235 92 D C 0.724 177.023 176.300 -0.002 0.000 1.160 92 D CA 1.346 55.344 54.000 -0.003 0.000 0.645 92 D CB -0.950 39.848 40.800 -0.003 0.000 1.039 92 D HN 0.903 9.273 8.370 -0.000 0.000 0.423 93 N N -0.816 117.883 118.700 -0.001 0.000 2.714 93 N HA -0.227 4.513 4.740 0.000 0.000 0.250 93 N C 0.963 176.478 175.510 0.007 0.000 1.117 93 N CA 2.371 55.423 53.050 0.003 0.000 0.719 93 N CB -1.228 37.260 38.487 0.001 0.000 1.081 93 N HN 1.119 9.499 8.380 -0.000 0.000 0.557 94 G N -0.269 108.535 108.800 0.007 0.000 2.187 94 G HA2 -0.342 3.619 3.960 0.000 0.000 0.261 94 G HA3 -0.342 3.619 3.960 0.000 0.000 0.261 94 G C 0.452 175.357 174.900 0.007 0.000 1.000 94 G CA 1.022 46.128 45.100 0.010 0.000 0.718 94 G HN 0.975 9.265 8.290 -0.000 0.000 0.519 95 D N -2.769 117.631 120.400 0.001 0.000 3.077 95 D HA -0.200 4.440 4.640 0.000 0.000 0.212 95 D C 0.836 177.130 176.300 -0.009 0.000 1.125 95 D CA 1.273 55.270 54.000 -0.004 0.000 0.970 95 D CB -1.723 39.076 40.800 -0.002 0.000 1.110 95 D HN 0.864 9.234 8.370 -0.000 0.000 0.419 96 c N 0.294 118.890 118.600 -0.006 0.000 2.601 96 c HA 0.223 4.793 4.570 0.000 0.000 0.409 96 c C 1.947 176.010 174.090 -0.045 0.000 1.293 96 c CA -0.765 55.554 56.329 -0.017 0.000 2.101 96 c CB 0.932 43.445 42.510 0.006 0.000 2.639 96 c HN 0.229 8.459 8.230 -0.000 0.000 0.592 97 D N -0.048 120.306 120.400 -0.076 0.000 2.117 97 D HA -0.059 4.581 4.640 0.000 0.000 0.197 97 D C 1.609 177.810 176.300 -0.165 0.000 0.987 97 D CA 1.621 55.551 54.000 -0.117 0.000 0.829 97 D CB 0.297 41.008 40.800 -0.148 0.000 0.961 97 D HN 0.726 9.096 8.370 -0.000 0.000 0.460 98 Q N -1.577 118.097 119.800 -0.210 0.000 2.964 98 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 98 Q C -0.429 175.504 176.000 -0.111 0.000 1.114 98 Q CA -0.696 54.918 55.803 -0.314 0.000 0.368 98 Q CB 0.276 28.585 28.738 -0.715 0.000 5.277 98 Q HN -0.027 8.243 8.270 -0.000 0.000 0.295 99 F N 1.140 121.083 119.950 -0.013 0.000 2.484 99 F HA 0.245 4.772 4.527 0.000 0.000 0.360 99 F C 0.209 176.051 175.800 0.070 0.000 1.101 99 F CA -1.234 56.788 58.000 0.037 0.000 1.251 99 F CB 0.428 39.494 39.000 0.111 0.000 1.132 99 F HN 0.230 8.530 8.300 -0.000 0.000 0.570 100 C N 5.130 124.567 119.300 0.228 0.000 2.408 100 C HA 0.579 5.039 4.460 0.000 0.000 0.321 100 C C -0.576 174.443 174.990 0.048 0.000 1.245 100 C CA -0.355 58.749 59.018 0.143 0.000 1.523 100 C CB 0.023 27.798 27.740 0.058 0.000 2.178 100 C HN 0.831 9.061 8.230 -0.000 0.000 0.488 101 H N 2.505 121.603 119.070 0.047 0.000 2.747 101 H HA 0.385 4.942 4.556 0.000 0.000 0.371 101 H C -0.948 174.391 175.328 0.018 0.000 1.161 101 H CA -0.489 55.574 56.048 0.025 0.000 1.167 101 H CB 2.055 31.830 29.762 0.022 0.000 1.732 101 H HN 0.631 8.911 8.280 -0.000 0.000 0.544 102 E N 1.913 122.182 120.200 0.115 0.000 2.113 102 E HA 0.215 4.566 4.350 0.000 0.000 0.273 102 E C -0.785 175.857 176.600 0.070 0.000 0.924 102 E CA -0.390 56.053 56.400 0.071 0.000 0.764 102 E CB 1.572 31.292 29.700 0.034 0.000 1.104 102 E HN 0.447 8.807 8.360 -0.000 0.000 0.406 103 E N 2.835 123.069 120.200 0.057 0.000 2.199 103 E HA 0.150 4.500 4.350 0.000 0.000 0.265 103 E C -0.682 175.933 176.600 0.026 0.000 0.882 103 E CA -0.584 55.840 56.400 0.040 0.000 0.759 103 E CB 1.540 31.260 29.700 0.033 0.000 1.148 103 E HN 0.400 8.760 8.360 -0.000 0.000 0.412 104 Q N 2.230 122.043 119.800 0.020 0.000 2.453 104 Q HA -0.307 4.033 4.340 0.000 0.000 0.294 104 Q C -0.261 175.747 176.000 0.015 0.000 1.295 104 Q CA 0.716 56.528 55.803 0.015 0.000 0.853 104 Q CB -1.430 27.315 28.738 0.012 0.000 1.193 104 Q HN 0.820 9.090 8.270 -0.000 0.000 0.461 105 N N -1.305 117.404 118.700 0.016 0.000 2.776 105 N HA -0.182 4.558 4.740 0.000 0.000 0.250 105 N C -1.262 174.257 175.510 0.015 0.000 1.112 105 N CA 1.326 54.385 53.050 0.014 0.000 0.733 105 N CB -0.543 37.950 38.487 0.010 0.000 1.097 105 N HN 0.494 8.874 8.380 -0.000 0.000 0.558 106 S N -1.586 114.126 115.700 0.020 0.000 2.569 106 S HA 0.690 5.160 4.470 0.000 0.000 0.280 106 S C -0.518 174.101 174.600 0.031 0.000 1.111 106 S CA -0.475 57.737 58.200 0.021 0.000 0.887 106 S CB 1.601 64.812 63.200 0.018 0.000 1.095 106 S HN 0.137 8.447 8.310 -0.000 0.000 0.476 107 V N 3.402 123.334 119.914 0.030 0.000 2.555 107 V HA 0.390 4.510 4.120 0.000 0.000 0.286 107 V C -0.365 175.758 176.094 0.048 0.000 1.044 107 V CA -0.131 62.194 62.300 0.041 0.000 1.026 107 V CB 1.161 33.003 31.823 0.032 0.000 0.981 107 V HN 0.654 8.844 8.190 -0.000 0.000 0.480 108 V N 4.838 124.797 119.914 0.074 0.000 2.444 108 V HA 0.356 4.476 4.120 0.000 0.000 0.294 108 V C -0.054 176.102 176.094 0.102 0.000 1.022 108 V CA -0.575 61.767 62.300 0.070 0.000 0.850 108 V CB 1.615 33.471 31.823 0.054 0.000 0.992 108 V HN 0.989 9.179 8.190 -0.000 0.000 0.426 109 c N 3.922 122.566 118.600 0.074 0.000 2.398 109 c HA 0.891 5.461 4.570 0.000 0.000 0.364 109 c C 0.768 174.909 174.090 0.085 0.000 1.219 109 c CA -0.328 56.051 56.329 0.084 0.000 2.312 109 c CB 0.851 43.382 42.510 0.034 0.000 2.428 109 c HN 1.042 9.272 8.230 -0.000 0.000 0.564 110 S N 0.243 116.016 115.700 0.122 0.000 2.656 110 S HA 0.820 5.290 4.470 0.000 0.000 0.273 110 S C -1.165 173.422 174.600 -0.022 0.000 1.168 110 S CA -0.665 57.602 58.200 0.111 0.000 0.817 110 S CB 0.734 64.054 63.200 0.200 0.000 1.146 110 S HN 0.826 9.136 8.310 -0.000 0.000 0.475 111 C N 0.843 120.117 119.300 -0.044 0.000 2.889 111 C HA 0.968 5.428 4.460 0.000 0.000 0.307 111 C C 0.997 175.896 174.990 -0.152 0.000 1.251 111 C CA -0.524 58.309 59.018 -0.309 0.000 1.593 111 C CB 0.967 28.630 27.740 -0.128 0.000 2.104 111 C HN 1.230 9.460 8.230 -0.000 0.000 0.476 112 A N 1.252 123.883 122.820 -0.314 0.000 2.366 112 A HA 0.466 4.786 4.320 0.000 0.000 0.250 112 A C 0.323 178.049 177.584 0.238 0.000 1.099 112 A CA -0.114 51.996 52.037 0.122 0.000 0.794 112 A CB 0.157 19.209 19.000 0.087 0.000 1.056 112 A HN 0.886 9.036 8.150 -0.000 0.000 0.499 113 R N -0.354 120.281 120.500 0.225 0.000 2.570 113 R HA 0.345 4.686 4.340 0.000 0.000 0.277 113 R C 1.186 177.575 176.300 0.148 0.000 1.039 113 R CA 1.131 57.328 56.100 0.161 0.000 1.065 113 R CB 0.049 30.420 30.300 0.118 0.000 0.964 113 R HN 1.526 9.796 8.270 -0.000 0.000 0.428 114 G N 1.278 110.117 108.800 0.065 0.000 2.175 114 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 114 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 114 G C -0.542 174.228 174.900 -0.217 0.000 0.982 114 G CA -0.278 44.779 45.100 -0.072 0.000 0.641 114 G HN 0.562 8.852 8.290 -0.000 0.000 0.527 115 Y N 0.931 121.225 120.300 -0.012 0.000 2.468 115 Y HA 0.638 5.189 4.550 0.000 0.000 0.342 115 Y C 0.728 176.615 175.900 -0.022 0.000 1.021 115 Y CA -0.062 58.020 58.100 -0.029 0.000 1.079 115 Y CB 2.242 40.666 38.460 -0.061 0.000 1.226 115 Y HN 0.278 8.558 8.280 -0.000 0.000 0.460 116 T N 0.305 114.941 114.554 0.136 0.000 2.856 116 T HA 0.506 4.856 4.350 0.000 0.000 0.283 116 T C -0.994 173.745 174.700 0.065 0.000 1.008 116 T CA -0.895 61.251 62.100 0.076 0.000 0.997 116 T CB 1.435 70.326 68.868 0.039 0.000 0.992 116 T HN 0.455 8.695 8.240 -0.000 0.000 0.454 117 L N 3.278 124.525 121.223 0.040 0.000 2.410 117 L HA 0.580 4.920 4.340 0.000 0.000 0.273 117 L C 0.747 177.627 176.870 0.017 0.000 1.144 117 L CA 0.155 55.008 54.840 0.020 0.000 0.863 117 L CB -0.428 41.640 42.059 0.015 0.000 1.140 117 L HN 1.038 9.268 8.230 -0.000 0.000 0.463 118 A N 3.789 126.616 122.820 0.012 0.000 2.366 118 A HA 0.133 4.453 4.320 0.000 0.000 0.250 118 A C 1.026 178.614 177.584 0.007 0.000 1.099 118 A CA 0.072 52.115 52.037 0.010 0.000 0.794 118 A CB 0.008 19.012 19.000 0.006 0.000 1.056 118 A HN 0.855 9.005 8.150 -0.000 0.000 0.499 119 D N 0.355 120.758 120.400 0.006 0.000 2.182 119 D HA -0.162 4.478 4.640 0.000 0.000 0.201 119 D C 1.282 177.584 176.300 0.004 0.000 0.986 119 D CA 1.829 55.832 54.000 0.004 0.000 0.847 119 D CB -0.233 40.569 40.800 0.003 0.000 0.942 119 D HN 0.727 9.097 8.370 -0.000 0.000 0.467 120 N N -0.034 118.668 118.700 0.002 0.000 2.461 120 N HA 0.013 4.753 4.740 0.000 0.000 0.188 120 N C 1.360 176.872 175.510 0.002 0.000 1.134 120 N CA 0.963 54.014 53.050 0.002 0.000 0.878 120 N CB -0.229 38.258 38.487 -0.000 0.000 0.972 120 N HN 0.135 8.515 8.380 -0.000 0.000 0.456 121 G N -0.207 108.595 108.800 0.003 0.000 2.166 121 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 121 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 121 G C 0.744 175.646 174.900 0.004 0.000 0.986 121 G CA 0.982 46.085 45.100 0.006 0.000 0.683 121 G HN 0.546 8.836 8.290 -0.000 0.000 0.527 122 K N -0.747 119.651 120.400 -0.003 0.000 2.485 122 K HA 0.550 4.870 4.320 0.000 0.000 0.200 122 K C 1.435 178.018 176.600 -0.028 0.000 1.344 122 K CA 0.375 56.655 56.287 -0.011 0.000 0.948 122 K CB 0.468 32.962 32.500 -0.008 0.000 1.454 122 K HN 0.528 8.778 8.250 -0.000 0.000 0.502 123 A N 1.276 124.082 122.820 -0.023 0.000 2.351 123 A HA 0.353 4.673 4.320 0.000 0.000 0.257 123 A C -0.230 177.334 177.584 -0.033 0.000 1.087 123 A CA -0.219 51.799 52.037 -0.032 0.000 0.798 123 A CB 0.223 19.214 19.000 -0.014 0.000 1.033 123 A HN 0.407 8.557 8.150 -0.000 0.000 0.488 124 C N 2.476 121.744 119.300 -0.052 0.000 2.322 124 C HA 0.574 5.034 4.460 0.000 0.000 0.324 124 C C -0.277 174.791 174.990 0.130 0.000 1.284 124 C CA -0.631 58.374 59.018 -0.022 0.000 1.606 124 C CB -0.134 27.458 27.740 -0.246 0.000 2.251 124 C HN 0.579 8.809 8.230 -0.000 0.000 0.502 125 I N 4.632 125.309 120.570 0.178 0.000 2.378 125 I HA 0.368 4.538 4.170 0.000 0.000 0.291 125 I C -2.274 173.913 176.117 0.117 0.000 0.992 125 I CA -2.968 58.417 61.300 0.141 0.000 1.154 125 I CB 1.146 39.179 38.000 0.054 0.000 1.315 125 I HN 0.261 8.471 8.210 -0.000 0.000 0.448 126 P HA 0.109 4.529 4.420 -0.000 0.000 0.268 126 P C 0.938 178.129 177.300 -0.182 0.000 1.205 126 P CA 0.087 63.004 63.100 -0.306 0.000 0.771 126 P CB 0.522 32.057 31.700 -0.275 0.000 0.858 127 T N -0.607 113.823 114.554 -0.207 0.000 3.065 127 T HA 0.365 4.715 4.350 0.000 0.000 0.252 127 T C 0.814 175.454 174.700 -0.100 0.000 1.099 127 T CA 0.403 62.435 62.100 -0.113 0.000 1.063 127 T CB -0.221 68.596 68.868 -0.085 0.000 0.948 127 T HN 0.516 8.756 8.240 -0.000 0.000 0.506 128 G N 1.499 110.221 108.800 -0.130 0.000 2.682 128 G HA2 0.607 4.567 3.960 0.000 0.000 0.303 128 G HA3 0.607 4.567 3.960 0.000 0.000 0.303 128 G C -3.116 171.706 174.900 -0.130 0.000 1.341 128 G CA -1.227 43.815 45.100 -0.097 0.000 0.784 128 G HN 0.087 8.377 8.290 -0.000 0.000 0.497 129 P HA 0.244 4.664 4.420 -0.000 0.000 0.272 129 P C -0.947 176.250 177.300 -0.171 0.000 1.230 129 P CA 0.197 63.135 63.100 -0.270 0.000 0.788 129 P CB 0.169 31.702 31.700 -0.279 0.000 0.949 130 Y N -2.303 117.966 120.300 -0.050 0.000 3.078 130 Y HA -0.161 4.389 4.550 0.000 0.000 0.202 130 Y C -1.374 174.486 175.900 -0.068 0.000 1.322 130 Y CA -0.280 57.794 58.100 -0.042 0.000 1.118 130 Y CB -2.996 35.448 38.460 -0.028 0.000 1.343 130 Y HN 0.406 8.686 8.280 -0.000 0.000 0.499 131 P HA 0.216 4.636 4.420 -0.000 0.000 0.269 131 P C 0.507 177.812 177.300 0.008 0.000 1.215 131 P CA -0.013 62.985 63.100 -0.171 0.000 0.780 131 P CB 0.699 32.119 31.700 -0.467 0.000 0.898 132 C N -0.409 118.929 119.300 0.063 0.000 2.679 132 C HA 0.545 5.005 4.460 0.000 0.000 0.417 132 C C 1.628 176.743 174.990 0.208 0.000 1.302 132 C CA 0.505 59.613 59.018 0.151 0.000 1.973 132 C CB -1.013 26.825 27.740 0.164 0.000 2.715 132 C HN 1.018 9.248 8.230 -0.000 0.000 0.628 133 G N 1.880 110.763 108.800 0.139 0.000 2.179 133 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 133 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 133 G C -0.144 174.817 174.900 0.102 0.000 0.977 133 G CA 0.409 45.576 45.100 0.112 0.000 0.641 133 G HN 0.849 9.139 8.290 -0.000 0.000 0.533 134 K N 1.059 121.527 120.400 0.114 0.000 2.235 134 K HA 0.420 4.740 4.320 0.000 0.000 0.266 134 K C 0.767 177.416 176.600 0.081 0.000 0.980 134 K CA -0.480 55.861 56.287 0.090 0.000 0.849 134 K CB 1.339 33.890 32.500 0.085 0.000 1.098 134 K HN 0.539 8.789 8.250 -0.000 0.000 0.445 135 Q N 0.515 120.352 119.800 0.062 0.000 2.474 135 Q HA 0.063 4.403 4.340 0.000 0.000 0.256 135 Q C 0.163 176.205 176.000 0.069 0.000 1.048 135 Q CA 0.414 56.252 55.803 0.059 0.000 0.922 135 Q CB 0.349 29.112 28.738 0.041 0.000 1.288 135 Q HN 0.570 8.840 8.270 -0.000 0.000 0.484 136 T N -0.472 114.132 114.554 0.082 0.000 3.336 136 T HA 0.368 4.718 4.350 0.000 0.000 0.384 136 T C 0.161 174.901 174.700 0.067 0.000 1.704 136 T CA -0.464 61.698 62.100 0.103 0.000 1.334 136 T CB 0.124 69.102 68.868 0.183 0.000 1.131 136 T HN 0.279 8.519 8.240 -0.000 0.000 0.684 137 L N 0.571 121.819 121.223 0.042 0.000 2.515 137 L HA 0.481 4.821 4.340 0.000 0.000 0.223 137 L C 1.114 177.998 176.870 0.022 0.000 1.079 137 L CA 0.757 55.615 54.840 0.030 0.000 0.857 137 L CB -0.278 41.794 42.059 0.022 0.000 1.050 137 L HN 0.439 8.669 8.230 -0.000 0.000 0.476 138 E N 0.000 120.210 120.200 0.017 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.405 56.400 0.009 0.000 0.976 138 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 138 E HN 0.000 8.360 8.360 -0.000 0.000 0.440