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 2pve_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKKYTCKICG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP ICGAPKSEFE DATA SEQUENCE EV 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 4.532 4.480 0.087 0.000 0.227 101 M C 0.000 176.353 176.300 0.089 0.000 1.140 101 M CA 0.000 55.346 55.300 0.076 0.000 0.988 101 M CB 0.000 32.646 32.600 0.077 0.000 1.302 102 K N 1.789 122.276 120.400 0.145 0.000 2.156 102 K HA 0.390 4.759 4.320 0.082 0.000 0.250 102 K C -1.062 175.666 176.600 0.214 0.000 0.955 102 K CA -2.087 54.286 56.287 0.143 0.000 0.855 102 K CB 1.414 33.998 32.500 0.140 0.000 1.101 102 K HN 0.346 8.706 8.250 0.183 0.000 0.434 103 K N -0.124 120.341 120.400 0.107 0.000 2.237 103 K HA 0.358 4.931 4.320 0.161 -0.157 0.270 103 K C 0.026 176.692 176.600 0.111 0.000 1.015 103 K CA 0.141 56.495 56.287 0.111 0.000 0.949 103 K CB 1.058 33.556 32.500 -0.003 0.000 0.976 103 K HN 0.186 8.464 8.250 0.047 0.000 0.472 104 Y N 1.695 122.007 120.300 0.019 0.000 2.485 104 Y HA 0.507 5.141 4.550 -0.083 -0.135 0.345 104 Y C -0.844 175.133 175.900 0.128 0.000 0.998 104 Y CA -0.805 57.264 58.100 -0.051 0.000 1.059 104 Y CB 4.402 42.521 38.460 -0.567 0.000 1.234 104 Y HN 0.062 8.545 8.280 0.339 0.000 0.461 105 T N 2.695 117.337 114.554 0.146 0.000 2.876 105 T HA 0.617 5.269 4.350 0.167 -0.202 0.289 105 T C -1.593 172.990 174.700 -0.194 0.000 1.014 105 T CA -0.882 61.259 62.100 0.068 0.000 0.986 105 T CB 2.764 71.606 68.868 -0.044 0.000 1.021 105 T HN 0.617 8.865 8.240 0.013 0.000 0.458 106 C N 6.834 125.840 119.300 -0.489 0.000 2.627 106 C HA -0.108 3.373 4.460 -1.631 0.000 0.404 106 C C 1.219 175.983 174.990 -0.377 0.000 1.340 106 C CA -0.449 58.010 59.018 -0.931 0.000 1.758 106 C CB -0.298 27.048 27.740 -0.658 0.000 2.501 106 C HN 0.613 8.725 8.230 -0.196 0.000 0.588 107 K N 9.649 129.870 120.400 -0.297 0.000 2.362 107 K HA -0.199 4.050 4.320 -0.119 0.000 0.200 107 K C 0.521 177.059 176.600 -0.104 0.000 1.046 107 K CA 2.608 58.811 56.287 -0.140 0.000 0.952 107 K CB 0.056 32.507 32.500 -0.081 0.000 0.753 107 K HN 0.634 8.672 8.250 -0.354 0.000 0.466 108 I N -1.937 118.560 120.570 -0.122 0.000 2.296 108 I HA -0.136 4.003 4.170 -0.051 0.000 0.242 108 I C 1.569 177.654 176.117 -0.053 0.000 1.087 108 I CA 1.474 62.732 61.300 -0.070 0.000 1.393 108 I CB -0.234 37.731 38.000 -0.059 0.000 1.093 108 I HN -0.311 7.746 8.210 -0.177 0.047 0.421 109 C N -4.407 114.860 119.300 -0.055 0.000 3.403 109 C HA 0.443 4.897 4.460 -0.010 0.000 0.317 109 C C 1.124 176.121 174.990 0.012 0.000 1.346 109 C CA -0.875 58.137 59.018 -0.010 0.000 1.743 109 C CB 3.284 31.033 27.740 0.015 0.000 2.308 109 C HN -0.206 7.972 8.230 -0.087 0.000 0.675 110 G N 1.301 110.093 108.800 -0.014 0.000 2.176 110 G HA2 -0.405 3.604 3.960 -0.036 0.000 0.253 110 G HA3 -0.405 3.556 3.960 0.002 0.000 0.253 110 G C -0.856 174.079 174.900 0.058 0.000 0.979 110 G CA -0.072 45.027 45.100 -0.001 0.000 0.641 110 G HN -0.201 8.053 8.290 -0.058 0.000 0.530 111 Y N 2.444 122.755 120.300 0.019 0.000 2.811 111 Y HA -0.273 4.344 4.550 0.113 0.000 0.334 111 Y C -1.166 174.856 175.900 0.203 0.000 1.247 111 Y CA 0.755 58.930 58.100 0.126 0.000 1.526 111 Y CB 0.608 39.189 38.460 0.203 0.000 1.284 111 Y HN -0.665 7.680 8.280 0.214 0.064 0.586 112 I N 7.344 127.562 120.570 -0.586 0.000 2.330 112 I HA 0.177 4.454 4.170 -0.105 -0.170 0.289 112 I C -0.747 175.018 176.117 -0.588 0.000 1.001 112 I CA -1.216 59.859 61.300 -0.375 0.000 1.193 112 I CB 0.380 38.245 38.000 -0.225 0.000 1.345 112 I HN 0.048 7.845 8.210 -0.689 0.000 0.461 113 Y N 9.977 130.224 120.300 -0.088 0.000 2.436 113 Y HA -0.074 4.542 4.550 0.110 0.000 0.343 113 Y C -2.386 173.554 175.900 0.066 0.000 1.008 113 Y CA -0.503 57.673 58.100 0.127 0.000 1.241 113 Y CB 1.099 39.779 38.460 0.366 0.000 1.153 113 Y HN 0.462 8.939 8.280 0.328 0.000 0.521 114 N N 8.851 127.127 118.700 -0.707 0.000 2.469 114 N HA 0.385 4.938 4.740 -0.312 0.000 0.253 114 N C -1.475 173.625 175.510 -0.685 0.000 0.970 114 N CA -4.398 48.360 53.050 -0.488 0.000 0.940 114 N CB 1.338 39.665 38.487 -0.267 0.000 1.128 114 N HN 0.138 8.097 8.380 -0.702 0.000 0.503 115 P HA -0.116 4.141 4.420 -0.272 0.000 0.219 115 P C 1.178 178.403 177.300 -0.125 0.000 1.146 115 P CA 1.909 64.882 63.100 -0.212 0.000 0.808 115 P CB 0.707 32.437 31.700 0.051 0.000 0.779 116 E N -2.580 117.551 120.200 -0.115 0.000 2.204 116 E HA -0.255 4.071 4.350 -0.040 0.000 0.194 116 E C 1.154 177.715 176.600 -0.064 0.000 0.989 116 E CA 2.193 58.554 56.400 -0.065 0.000 0.824 116 E CB -0.531 29.139 29.700 -0.050 0.000 0.756 116 E HN -0.430 8.061 8.360 -0.129 -0.209 0.477 117 D N -3.873 116.462 120.400 -0.108 0.000 2.301 117 D HA 0.080 4.701 4.640 -0.032 0.000 0.206 117 D C 0.875 177.157 176.300 -0.031 0.000 0.979 117 D CA 0.254 54.215 54.000 -0.065 0.000 0.874 117 D CB 1.031 41.789 40.800 -0.070 0.000 0.968 117 D HN -0.600 7.634 8.370 -0.168 0.035 0.510 118 G N -0.066 108.682 108.800 -0.088 0.000 2.641 118 G HA2 -0.435 3.629 3.960 0.174 0.000 0.254 118 G HA3 -0.435 3.699 3.960 0.113 -0.106 0.254 118 G C -1.710 173.322 174.900 0.221 0.000 1.315 118 G CA -0.011 45.142 45.100 0.088 0.000 0.907 118 G HN -0.400 7.669 8.290 -0.199 0.101 0.572 119 D N 0.186 120.785 120.400 0.331 0.000 2.656 119 D HA 0.564 5.411 4.640 0.345 0.000 0.303 119 D C -1.022 175.425 176.300 0.245 0.000 1.199 119 D CA -2.594 51.631 54.000 0.375 0.000 0.797 119 D CB 0.195 41.368 40.800 0.622 0.000 1.170 119 D HN -0.300 8.138 8.370 0.287 0.104 0.509 120 P HA 0.000 4.617 4.420 0.103 -0.135 0.218 120 P C 0.455 177.816 177.300 0.101 0.000 1.149 120 P CA 1.397 64.564 63.100 0.111 0.000 0.817 120 P CB 0.393 32.142 31.700 0.081 0.000 0.785 121 D N -2.975 117.489 120.400 0.107 0.000 2.363 121 D HA -0.086 4.594 4.640 0.066 0.000 0.226 121 D C 0.229 176.579 176.300 0.083 0.000 1.020 121 D CA 1.811 55.860 54.000 0.081 0.000 0.892 121 D CB -0.925 39.915 40.800 0.068 0.000 0.900 121 D HN 0.478 8.897 8.370 0.121 0.023 0.531 122 N N -2.390 116.387 118.700 0.128 0.000 2.234 122 N HA 0.192 4.984 4.740 0.086 0.000 0.227 122 N C -0.253 175.353 175.510 0.161 0.000 1.151 122 N CA -0.356 52.776 53.050 0.136 0.000 0.865 122 N CB 0.712 39.296 38.487 0.162 0.000 1.066 122 N HN -0.635 7.789 8.380 0.161 0.053 0.515 123 G N -1.627 107.243 108.800 0.116 0.000 2.141 123 G HA2 -0.278 3.717 3.960 0.059 0.000 0.242 123 G HA3 -0.278 3.725 3.960 0.072 0.000 0.242 123 G C -0.800 174.134 174.900 0.057 0.000 0.982 123 G CA 0.253 45.400 45.100 0.078 0.000 0.662 123 G HN -0.194 7.975 8.290 0.109 0.186 0.527 124 V N -2.263 117.697 119.914 0.077 0.000 2.313 124 V HA 0.336 4.428 4.120 -0.045 0.000 0.278 124 V C -1.650 174.478 176.094 0.058 0.000 1.017 124 V CA -2.807 59.498 62.300 0.008 0.000 0.823 124 V CB -0.393 31.358 31.823 -0.120 0.000 1.010 124 V HN -0.605 7.661 8.190 0.128 0.000 0.443 125 N N 8.919 127.635 118.700 0.026 0.000 2.503 125 N HA 0.259 5.027 4.740 0.046 0.000 0.267 125 N C -1.902 173.636 175.510 0.047 0.000 1.214 125 N CA -2.272 50.800 53.050 0.036 0.000 0.959 125 N CB -0.539 37.957 38.487 0.016 0.000 1.142 125 N HN 0.048 8.428 8.380 -0.000 0.000 0.455 126 P HA -0.432 4.078 4.420 0.021 -0.078 0.264 126 P C 0.643 177.956 177.300 0.020 0.000 1.179 126 P CA 1.578 64.692 63.100 0.024 0.000 0.763 126 P CB 0.085 31.792 31.700 0.012 0.000 0.806 127 G N 3.261 112.073 108.800 0.020 0.000 2.175 127 G HA2 -0.410 3.559 3.960 0.016 0.000 0.244 127 G HA3 -0.410 3.557 3.960 0.011 0.000 0.244 127 G C -0.422 174.496 174.900 0.029 0.000 0.982 127 G CA -0.038 45.074 45.100 0.019 0.000 0.641 127 G HN 0.728 9.027 8.290 0.014 0.000 0.527 128 T N 4.674 119.260 114.554 0.054 0.000 2.761 128 T HA -0.013 4.328 4.350 -0.015 0.000 0.296 128 T C -1.000 173.743 174.700 0.071 0.000 0.934 128 T CA 0.885 62.998 62.100 0.022 0.000 1.091 128 T CB 0.304 69.152 68.868 -0.034 0.000 0.896 128 T HN -0.656 7.567 8.240 0.075 0.061 0.515 129 D N 7.179 127.582 120.400 0.006 0.000 2.414 129 D HA -0.093 4.616 4.640 0.115 0.000 0.242 129 D C 1.381 177.616 176.300 -0.108 0.000 1.129 129 D CA -0.127 53.888 54.000 0.025 0.000 0.885 129 D CB 1.942 42.743 40.800 0.002 0.000 1.198 129 D HN 0.296 8.653 8.370 -0.021 0.000 0.437 130 F N 7.242 127.044 119.950 -0.246 0.000 2.120 130 F HA -0.436 3.558 4.527 -0.889 0.000 0.300 130 F C 1.103 176.570 175.800 -0.556 0.000 1.095 130 F CA 3.536 61.167 58.000 -0.614 0.000 1.249 130 F CB 0.564 39.114 39.000 -0.750 0.000 0.995 130 F HN 0.302 8.703 8.300 0.168 0.000 0.480 131 K N -2.067 118.149 120.400 -0.307 0.000 2.113 131 K HA -0.441 3.710 4.320 -0.281 0.000 0.208 131 K C 1.327 177.724 176.600 -0.338 0.000 1.047 131 K CA 2.938 59.057 56.287 -0.281 0.000 0.928 131 K CB -0.242 32.182 32.500 -0.127 0.000 0.716 131 K HN -0.626 7.750 8.250 -0.170 -0.228 0.446 132 D N -3.799 116.412 120.400 -0.315 0.000 2.339 132 D HA -0.047 4.459 4.640 -0.225 0.000 0.217 132 D C 0.398 176.488 176.300 -0.351 0.000 1.050 132 D CA 0.147 53.989 54.000 -0.264 0.000 0.856 132 D CB 0.026 40.723 40.800 -0.171 0.000 0.922 132 D HN -0.565 7.490 8.370 -0.295 0.138 0.518 133 I N 2.398 122.627 120.570 -0.569 0.000 2.752 133 I HA -0.146 3.695 4.170 -0.549 0.000 0.289 133 I C -1.714 174.129 176.117 -0.456 0.000 1.197 133 I CA -0.731 60.170 61.300 -0.665 0.000 1.432 133 I CB -0.358 36.905 38.000 -1.228 0.000 1.359 133 I HN -0.833 6.821 8.210 -0.677 0.150 0.571 134 P HA -0.063 4.265 4.420 -0.153 0.000 0.264 134 P C -0.671 176.549 177.300 -0.134 0.000 1.183 134 P CA 0.504 63.507 63.100 -0.161 0.000 0.763 134 P CB 0.529 32.179 31.700 -0.082 0.000 0.807 135 D N 0.231 120.568 120.400 -0.105 0.000 2.378 135 D HA -0.193 4.373 4.640 -0.123 0.000 0.227 135 D C 0.139 176.433 176.300 -0.009 0.000 1.012 135 D CA 1.814 55.767 54.000 -0.080 0.000 0.905 135 D CB -0.060 40.698 40.800 -0.070 0.000 0.895 135 D HN 0.373 8.685 8.370 -0.096 0.000 0.532 136 D N -4.704 115.703 120.400 0.013 0.000 2.369 136 D HA -0.037 4.618 4.640 0.025 0.000 0.211 136 D C -0.379 175.964 176.300 0.072 0.000 1.077 136 D CA -0.896 53.122 54.000 0.031 0.000 0.842 136 D CB -0.917 39.889 40.800 0.010 0.000 0.947 136 D HN -0.196 8.110 8.370 0.000 0.064 0.509 137 W N 2.755 123.974 121.300 -0.135 0.000 2.148 137 W HA -0.131 4.464 4.660 -0.108 0.000 0.347 137 W C -1.754 174.701 176.519 -0.108 0.000 1.288 137 W CA 2.475 59.735 57.345 -0.141 0.000 1.252 137 W CB 0.667 29.991 29.460 -0.226 0.000 1.156 137 W HN -0.513 7.782 8.180 0.192 0.000 0.580 138 V N -2.817 116.620 119.914 -0.794 0.000 3.074 138 V HA 0.352 4.326 4.120 -0.449 -0.123 0.314 138 V C -1.449 173.758 176.094 -1.478 0.000 1.117 138 V CA -3.595 58.239 62.300 -0.777 0.000 1.014 138 V CB 3.135 34.736 31.823 -0.370 0.000 1.057 138 V HN -0.413 7.168 8.190 -1.015 0.000 0.438 139 C N 4.004 122.878 119.300 -0.710 0.000 2.590 139 C HA 0.054 4.180 4.460 -0.556 0.000 0.411 139 C C 1.072 175.735 174.990 -0.545 0.000 1.420 139 C CA -1.744 56.995 59.018 -0.466 0.000 1.643 139 C CB -0.032 27.738 27.740 0.050 0.000 2.528 139 C HN 0.353 8.405 8.230 -0.296 0.000 0.606 140 P HA 0.019 4.213 4.420 -0.377 0.000 0.233 140 P C -1.038 176.100 177.300 -0.270 0.000 1.167 140 P CA 1.582 64.433 63.100 -0.415 0.000 0.770 140 P CB -0.125 31.372 31.700 -0.339 0.000 0.837 141 I N -1.391 119.021 120.570 -0.263 0.000 2.499 141 I HA -0.052 4.068 4.170 -0.085 0.000 0.243 141 I C 1.224 177.290 176.117 -0.085 0.000 1.085 141 I CA 1.108 62.342 61.300 -0.111 0.000 1.422 141 I CB -0.127 37.861 38.000 -0.020 0.000 1.165 141 I HN -0.121 7.822 8.210 -0.358 0.052 0.440 142 C N -3.481 115.768 119.300 -0.086 0.000 3.228 142 C HA 0.434 4.864 4.460 -0.050 0.000 0.290 142 C C 1.141 176.089 174.990 -0.070 0.000 1.301 142 C CA -0.940 58.043 59.018 -0.058 0.000 1.703 142 C CB 2.935 30.654 27.740 -0.036 0.000 2.141 142 C HN -0.129 8.039 8.230 -0.102 0.000 0.656 143 G N 1.988 110.721 108.800 -0.112 0.000 2.176 143 G HA2 -0.406 3.513 3.960 -0.166 0.000 0.253 143 G HA3 -0.406 3.500 3.960 -0.091 0.000 0.253 143 G C -0.821 174.034 174.900 -0.075 0.000 0.979 143 G CA 0.093 45.123 45.100 -0.116 0.000 0.641 143 G HN -0.093 8.108 8.290 -0.148 0.000 0.530 144 A N 2.326 125.134 122.820 -0.020 0.000 2.498 144 A HA 0.221 4.566 4.320 0.041 0.000 0.239 144 A C -1.931 175.734 177.584 0.136 0.000 1.068 144 A CA -1.666 50.409 52.037 0.064 0.000 0.766 144 A CB -0.243 18.810 19.000 0.087 0.000 1.003 144 A HN -0.646 7.436 8.150 -0.028 0.052 0.497 145 P HA 0.061 4.560 4.420 0.132 0.000 0.272 145 P C 1.233 178.769 177.300 0.393 0.000 1.240 145 P CA -0.719 62.494 63.100 0.188 0.000 0.791 145 P CB 0.886 32.664 31.700 0.132 0.000 0.978 146 K N 0.403 121.015 120.400 0.353 0.000 2.211 146 K HA -0.418 4.275 4.320 0.623 0.000 0.204 146 K C 2.088 179.011 176.600 0.537 0.000 1.047 146 K CA 4.163 60.728 56.287 0.463 0.000 0.935 146 K CB -0.639 31.934 32.500 0.122 0.000 0.728 146 K HN 0.520 8.917 8.250 0.246 0.000 0.452 147 S N -4.152 111.750 115.700 0.336 0.000 2.469 147 S HA -0.289 4.338 4.470 0.261 0.000 0.238 147 S C 0.946 175.715 174.600 0.282 0.000 0.998 147 S CA 2.387 60.748 58.200 0.268 0.000 0.957 147 S CB -1.201 62.098 63.200 0.166 0.000 0.764 147 S HN 0.207 8.648 8.310 0.267 0.029 0.514 148 E N -0.494 119.911 120.200 0.341 0.000 2.465 148 E HA 0.119 4.552 4.350 0.138 0.000 0.191 148 E C -0.686 175.999 176.600 0.143 0.000 1.053 148 E CA -1.070 55.450 56.400 0.199 0.000 0.869 148 E CB -0.416 29.346 29.700 0.104 0.000 0.977 148 E HN -0.475 8.083 8.360 0.424 0.056 0.483 149 F N -0.507 119.569 119.950 0.210 0.000 2.403 149 F HA 0.365 5.157 4.527 0.134 -0.184 0.326 149 F C -0.318 175.555 175.800 0.121 0.000 1.081 149 F CA -0.441 57.655 58.000 0.161 0.000 1.041 149 F CB 2.689 41.758 39.000 0.115 0.000 1.234 149 F HN -0.540 8.101 8.300 0.691 0.074 0.503 150 E N -1.489 118.811 120.200 0.166 0.000 2.383 150 E HA 0.330 4.733 4.350 0.089 0.000 0.275 150 E C -2.198 174.093 176.600 -0.515 0.000 0.918 150 E CA -2.494 53.886 56.400 -0.033 0.000 0.764 150 E CB 3.331 32.998 29.700 -0.055 0.000 1.252 150 E HN 0.371 8.802 8.360 0.119 0.000 0.449 151 E N 2.679 122.320 120.200 -0.932 0.000 2.413 151 E HA -0.235 2.908 4.350 -2.201 -0.113 0.263 151 E C 0.092 176.361 176.600 -0.550 0.000 1.015 151 E CA 0.595 56.213 56.400 -1.302 0.000 0.916 151 E CB 0.607 29.799 29.700 -0.846 0.000 0.947 151 E HN 0.355 8.371 8.360 -0.574 0.000 0.440 152 V N 0.000 119.665 119.914 -0.416 0.000 2.409 152 V HA 0.000 4.011 4.120 -0.182 0.000 0.244 152 V CA 0.000 62.175 62.300 -0.208 0.000 1.235 152 V CB 0.000 31.741 31.823 -0.136 0.000 1.184 152 V HN 0.000 7.900 8.190 -0.483 0.000 0.556