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 2vwm_1_K DATA FIRST_RESID 86 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TLER 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.302 176.300 0.003 0.000 0.893 86 R CA 0.000 56.102 56.100 0.004 0.000 0.921 86 R CB 0.000 30.303 30.300 0.005 0.000 0.687 87 K N 2.999 123.400 120.400 0.002 0.000 2.604 87 K HA -0.034 4.286 4.320 0.000 0.000 0.277 87 K C -0.272 176.329 176.600 0.001 0.000 0.966 87 K CA 0.771 57.059 56.287 0.001 0.000 0.991 87 K CB 0.289 32.789 32.500 -0.000 0.000 0.865 87 K HN 0.396 nan 8.250 nan 0.000 0.511 88 L N 0.780 122.002 121.223 -0.001 0.000 2.409 88 L HA 0.198 4.538 4.340 0.000 0.000 0.262 88 L C 0.756 177.622 176.870 -0.007 0.000 0.992 88 L CA -0.995 53.845 54.840 -0.001 0.000 0.817 88 L CB 2.017 44.076 42.059 -0.001 0.000 1.350 88 L HN 0.789 nan 8.230 nan 0.000 0.411 89 c N -0.650 117.946 118.600 -0.007 0.000 2.456 89 c HA -0.082 4.488 4.570 0.000 0.000 0.279 89 c C 2.448 176.529 174.090 -0.015 0.000 1.427 89 c CA 1.016 57.334 56.329 -0.018 0.000 1.778 89 c CB -0.822 41.673 42.510 -0.024 0.000 1.842 89 c HN 0.949 nan 8.230 nan 0.000 0.531 90 S N -0.464 115.231 115.700 -0.008 0.000 2.562 90 S HA 0.210 4.680 4.470 0.000 0.000 0.221 90 S C 0.299 174.895 174.600 -0.007 0.000 0.975 90 S CA 0.466 58.662 58.200 -0.007 0.000 0.918 90 S CB -0.299 62.899 63.200 -0.003 0.000 0.772 90 S HN 0.580 nan 8.310 nan 0.000 0.531 91 L N 2.575 123.793 121.223 -0.008 0.000 2.316 91 L HA 0.387 4.727 4.340 0.000 0.000 0.280 91 L C -0.580 176.283 176.870 -0.012 0.000 1.006 91 L CA -0.484 54.351 54.840 -0.009 0.000 0.836 91 L CB 1.066 43.121 42.059 -0.006 0.000 1.221 91 L HN 0.037 nan 8.230 nan 0.000 0.418 92 D N 2.314 122.706 120.400 -0.013 0.000 2.792 92 D HA -0.257 4.383 4.640 0.000 0.000 0.231 92 D C 0.554 176.841 176.300 -0.022 0.000 1.160 92 D CA 1.217 55.207 54.000 -0.017 0.000 0.697 92 D CB -0.831 39.960 40.800 -0.016 0.000 1.070 92 D HN 0.882 nan 8.370 nan 0.000 0.426 93 N N -0.932 117.754 118.700 -0.023 0.000 2.735 93 N HA -0.228 4.512 4.740 0.000 0.000 0.248 93 N C 0.862 176.351 175.510 -0.035 0.000 1.083 93 N CA 2.264 55.295 53.050 -0.032 0.000 0.703 93 N CB -1.229 37.236 38.487 -0.037 0.000 1.005 93 N HN 0.804 nan 8.380 nan 0.000 0.550 94 G N -0.061 108.723 108.800 -0.026 0.000 2.187 94 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 94 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 94 G C 0.410 175.297 174.900 -0.023 0.000 1.000 94 G CA 0.634 45.721 45.100 -0.022 0.000 0.718 94 G HN 0.732 nan 8.290 nan 0.000 0.519 95 D N -2.618 117.767 120.400 -0.026 0.000 3.077 95 D HA -0.208 4.432 4.640 0.000 0.000 0.217 95 D C 1.046 177.323 176.300 -0.037 0.000 1.162 95 D CA 1.366 55.350 54.000 -0.027 0.000 0.943 95 D CB -2.023 38.765 40.800 -0.020 0.000 1.122 95 D HN 0.805 nan 8.370 nan 0.000 0.413 96 c N 0.690 119.261 118.600 -0.047 0.000 2.652 96 c HA 0.099 4.669 4.570 0.000 0.000 0.412 96 c C 2.032 176.070 174.090 -0.087 0.000 1.294 96 c CA -0.547 55.742 56.329 -0.066 0.000 2.127 96 c CB 0.767 43.232 42.510 -0.076 0.000 2.691 96 c HN 0.172 nan 8.230 nan 0.000 0.615 97 D N -0.310 120.022 120.400 -0.113 0.000 2.194 97 D HA -0.016 4.624 4.640 0.000 0.000 0.204 97 D C 1.614 177.794 176.300 -0.201 0.000 0.964 97 D CA 1.374 55.291 54.000 -0.138 0.000 0.846 97 D CB 0.318 41.026 40.800 -0.154 0.000 0.962 97 D HN 0.710 nan 8.370 nan 0.000 0.490 98 Q N -1.354 118.285 119.800 -0.267 0.000 3.016 98 Q HA 0.236 4.576 4.340 0.000 0.000 0.209 98 Q C -0.437 175.404 176.000 -0.265 0.000 1.139 98 Q CA -0.636 54.922 55.803 -0.408 0.000 0.342 98 Q CB 0.289 28.559 28.738 -0.781 0.000 5.522 98 Q HN -0.027 nan 8.270 nan 0.000 0.305 99 F N 1.026 120.895 119.950 -0.135 0.000 2.429 99 F HA 0.293 4.821 4.527 0.001 0.000 0.348 99 F C 0.237 175.821 175.800 -0.359 0.000 1.109 99 F CA -1.214 56.655 58.000 -0.218 0.000 1.232 99 F CB 0.510 39.450 39.000 -0.100 0.000 1.157 99 F HN 0.227 nan 8.300 nan 0.000 0.564 100 c N 5.144 123.550 118.600 -0.324 0.000 2.455 100 c HA 0.701 5.271 4.570 0.000 0.000 0.320 100 c C -0.773 172.920 174.090 -0.661 0.000 1.226 100 c CA -0.249 55.864 56.329 -0.360 0.000 1.569 100 c CB 0.107 42.528 42.510 -0.150 0.000 2.200 100 c HN 0.878 nan 8.230 nan 0.000 0.491 101 H N 2.463 121.561 119.070 0.047 0.000 2.985 101 H HA 0.453 5.009 4.556 -0.000 0.000 0.360 101 H C -1.352 173.987 175.328 0.018 0.000 1.221 101 H CA -0.628 55.435 56.048 0.025 0.000 1.121 101 H CB 1.541 31.314 29.762 0.018 0.000 1.854 101 H HN 0.611 nan 8.280 nan 0.000 0.551 102 E N 1.396 121.678 120.200 0.137 0.000 2.129 102 E HA 0.294 4.644 4.350 0.000 0.000 0.268 102 E C -0.821 175.819 176.600 0.067 0.000 0.900 102 E CA -0.463 55.984 56.400 0.078 0.000 0.755 102 E CB 1.885 31.613 29.700 0.046 0.000 1.117 102 E HN 0.427 nan 8.360 nan 0.000 0.410 103 E N 2.707 122.940 120.200 0.055 0.000 2.222 103 E HA 0.194 4.545 4.350 0.000 0.000 0.267 103 E C -0.666 175.948 176.600 0.024 0.000 0.884 103 E CA -0.793 55.627 56.400 0.033 0.000 0.764 103 E CB 1.689 31.407 29.700 0.029 0.000 1.169 103 E HN 0.370 nan 8.360 nan 0.000 0.413 104 Q N 1.956 121.765 119.800 0.016 0.000 2.435 104 Q HA -0.259 4.081 4.340 0.000 0.000 0.312 104 Q C -0.740 175.269 176.000 0.014 0.000 1.333 104 Q CA 0.172 55.983 55.803 0.012 0.000 0.883 104 Q CB -1.390 27.355 28.738 0.011 0.000 1.170 104 Q HN 0.651 nan 8.270 nan 0.000 0.443 105 N N -0.414 118.295 118.700 0.016 0.000 2.714 105 N HA -0.170 4.570 4.740 0.000 0.000 0.252 105 N C -1.085 174.434 175.510 0.016 0.000 1.014 105 N CA 1.611 54.670 53.050 0.015 0.000 0.735 105 N CB -0.607 37.887 38.487 0.011 0.000 0.924 105 N HN 0.513 nan 8.380 nan 0.000 0.540 106 S N -1.580 114.133 115.700 0.021 0.000 2.550 106 S HA 0.580 5.050 4.470 0.000 0.000 0.270 106 S C -0.535 174.083 174.600 0.029 0.000 1.145 106 S CA -0.691 57.522 58.200 0.021 0.000 0.852 106 S CB 1.607 64.818 63.200 0.019 0.000 1.119 106 S HN 0.004 nan 8.310 nan 0.000 0.465 107 V N 3.690 123.619 119.914 0.025 0.000 2.555 107 V HA 0.415 4.535 4.120 0.000 0.000 0.286 107 V C -0.385 175.733 176.094 0.040 0.000 1.044 107 V CA 0.088 62.405 62.300 0.028 0.000 1.026 107 V CB 1.172 33.002 31.823 0.011 0.000 0.981 107 V HN 0.663 nan 8.190 nan 0.000 0.480 108 V N 5.088 125.042 119.914 0.067 0.000 2.531 108 V HA 0.402 4.522 4.120 0.000 0.000 0.301 108 V C -0.075 176.080 176.094 0.102 0.000 1.034 108 V CA -0.681 61.673 62.300 0.090 0.000 0.865 108 V CB 1.657 33.557 31.823 0.128 0.000 0.995 108 V HN 0.952 nan 8.190 nan 0.000 0.424 109 c N 3.495 122.136 118.600 0.067 0.000 2.351 109 c HA 0.927 5.497 4.570 0.000 0.000 0.359 109 c C 0.805 174.958 174.090 0.105 0.000 1.193 109 c CA -0.225 56.128 56.329 0.041 0.000 2.270 109 c CB 1.104 43.610 42.510 -0.007 0.000 2.369 109 c HN 1.098 nan 8.230 nan 0.000 0.553 110 S N -0.210 115.556 115.700 0.111 0.000 2.752 110 S HA 0.815 5.285 4.470 0.000 0.000 0.284 110 S C -1.267 173.315 174.600 -0.030 0.000 1.189 110 S CA -0.649 57.639 58.200 0.147 0.000 0.835 110 S CB 0.724 64.123 63.200 0.331 0.000 1.192 110 S HN 0.838 nan 8.310 nan 0.000 0.506 111 c N 0.789 119.368 118.600 -0.035 0.000 2.994 111 c HA 0.948 5.518 4.570 0.000 0.000 0.304 111 c C 0.853 174.864 174.090 -0.132 0.000 1.273 111 c CA -0.482 55.653 56.329 -0.322 0.000 1.537 111 c CB 0.989 43.388 42.510 -0.184 0.000 2.001 111 c HN 1.266 nan 8.230 nan 0.000 0.471 112 A N 1.575 124.204 122.820 -0.318 0.000 2.448 112 A HA 0.428 4.748 4.320 0.000 0.000 0.239 112 A C 0.636 178.369 177.584 0.248 0.000 1.080 112 A CA 0.063 52.166 52.037 0.110 0.000 0.779 112 A CB 0.157 19.186 19.000 0.048 0.000 1.026 112 A HN 0.971 nan 8.150 nan 0.000 0.499 113 R N 0.425 121.066 120.500 0.234 0.000 2.638 113 R HA 0.233 4.573 4.340 0.000 0.000 0.268 113 R C 1.005 177.419 176.300 0.189 0.000 1.006 113 R CA 1.318 57.525 56.100 0.179 0.000 1.088 113 R CB -0.286 30.092 30.300 0.129 0.000 0.950 113 R HN 1.972 nan 8.270 nan 0.000 0.419 114 G N 1.963 110.817 108.800 0.089 0.000 2.175 114 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 114 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 114 G C -0.826 173.941 174.900 -0.221 0.000 0.982 114 G CA 0.354 45.417 45.100 -0.061 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.527 115 Y N -0.131 120.166 120.300 -0.005 0.000 2.553 115 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 115 Y C 0.360 176.251 175.900 -0.015 0.000 1.019 115 Y CA -0.555 57.531 58.100 -0.023 0.000 1.032 115 Y CB 2.237 40.664 38.460 -0.055 0.000 1.284 115 Y HN 0.082 nan 8.280 nan 0.000 0.466 116 T N 3.279 117.924 114.554 0.152 0.000 2.829 116 T HA 0.365 4.715 4.350 0.000 0.000 0.280 116 T C -0.973 173.771 174.700 0.073 0.000 0.999 116 T CA -0.647 61.506 62.100 0.087 0.000 0.983 116 T CB 1.247 70.144 68.868 0.048 0.000 0.968 116 T HN 0.416 nan 8.240 nan 0.000 0.446 117 L N 3.709 124.962 121.223 0.050 0.000 2.455 117 L HA 0.546 4.886 4.340 0.000 0.000 0.272 117 L C 0.689 177.573 176.870 0.023 0.000 1.174 117 L CA 0.043 54.899 54.840 0.027 0.000 0.869 117 L CB -0.270 41.805 42.059 0.027 0.000 1.130 117 L HN 0.846 nan 8.230 nan 0.000 0.474 118 A N 3.816 126.644 122.820 0.014 0.000 2.429 118 A HA 0.093 4.413 4.320 0.000 0.000 0.242 118 A C 1.048 178.637 177.584 0.009 0.000 1.088 118 A CA 0.111 52.154 52.037 0.011 0.000 0.784 118 A CB -0.011 18.992 19.000 0.005 0.000 1.038 118 A HN 0.879 nan 8.150 nan 0.000 0.501 119 D N 0.642 121.047 120.400 0.008 0.000 2.182 119 D HA -0.177 4.463 4.640 0.000 0.000 0.201 119 D C 1.433 177.736 176.300 0.006 0.000 0.986 119 D CA 1.873 55.878 54.000 0.007 0.000 0.847 119 D CB -0.235 40.568 40.800 0.005 0.000 0.942 119 D HN 0.766 nan 8.370 nan 0.000 0.467 120 N N 0.274 118.976 118.700 0.003 0.000 2.571 120 N HA -0.052 4.688 4.740 0.000 0.000 0.189 120 N C 1.401 176.912 175.510 0.001 0.000 1.154 120 N CA 1.232 54.282 53.050 0.001 0.000 0.907 120 N CB -0.403 38.083 38.487 -0.002 0.000 0.977 120 N HN 0.182 nan 8.380 nan 0.000 0.449 121 G N -0.366 108.436 108.800 0.004 0.000 2.168 121 G HA2 -0.371 3.589 3.960 0.000 0.000 0.263 121 G HA3 -0.371 3.589 3.960 0.000 0.000 0.263 121 G C 0.877 175.776 174.900 -0.001 0.000 0.977 121 G CA 0.960 46.064 45.100 0.006 0.000 0.659 121 G HN 0.542 nan 8.290 nan 0.000 0.533 122 K N -0.425 119.969 120.400 -0.011 0.000 2.353 122 K HA 0.564 4.884 4.320 0.000 0.000 0.206 122 K C 1.567 178.143 176.600 -0.041 0.000 1.191 122 K CA 0.442 56.714 56.287 -0.025 0.000 0.897 122 K CB 0.401 32.887 32.500 -0.022 0.000 1.283 122 K HN 0.489 nan 8.250 nan 0.000 0.477 123 A N 1.111 123.912 122.820 -0.031 0.000 2.386 123 A HA 0.294 4.614 4.320 0.000 0.000 0.248 123 A C -0.330 177.233 177.584 -0.034 0.000 1.082 123 A CA -0.181 51.835 52.037 -0.036 0.000 0.789 123 A CB 0.255 19.245 19.000 -0.017 0.000 1.025 123 A HN 0.421 nan 8.150 nan 0.000 0.490 124 c N 2.913 121.486 118.600 -0.045 0.000 2.301 124 c HA 0.484 5.054 4.570 0.000 0.000 0.323 124 c C -0.254 173.923 174.090 0.146 0.000 1.265 124 c CA -0.650 55.672 56.329 -0.012 0.000 1.503 124 c CB -0.479 41.888 42.510 -0.239 0.000 2.195 124 c HN 0.580 nan 8.230 nan 0.000 0.477 125 I N 5.703 126.370 120.570 0.163 0.000 2.315 125 I HA 0.328 4.498 4.170 0.000 0.000 0.291 125 I C -2.163 174.008 176.117 0.091 0.000 1.006 125 I CA -3.174 58.198 61.300 0.120 0.000 1.265 125 I CB 0.839 38.868 38.000 0.047 0.000 1.387 125 I HN 0.290 nan 8.210 nan 0.000 0.475 126 P HA 0.155 nan 4.420 nan 0.000 0.271 126 P C 0.899 178.078 177.300 -0.202 0.000 1.216 126 P CA -0.103 62.791 63.100 -0.345 0.000 0.771 126 P CB 0.427 31.918 31.700 -0.349 0.000 0.864 127 T N -0.482 113.943 114.554 -0.215 0.000 3.088 127 T HA 0.300 4.650 4.350 0.000 0.000 0.259 127 T C 0.867 175.501 174.700 -0.110 0.000 1.122 127 T CA 0.302 62.332 62.100 -0.116 0.000 1.095 127 T CB -0.315 68.507 68.868 -0.078 0.000 0.930 127 T HN 0.518 nan 8.240 nan 0.000 0.508 128 G N 1.228 109.935 108.800 -0.154 0.000 2.727 128 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 128 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 128 G C -2.398 172.395 174.900 -0.179 0.000 1.418 128 G CA -1.161 43.865 45.100 -0.122 0.000 0.818 128 G HN -0.106 nan 8.290 nan 0.000 0.486 129 P HA 0.124 nan 4.420 nan 0.000 0.240 129 P C -0.630 176.207 177.300 -0.771 0.000 1.190 129 P CA 0.656 63.496 63.100 -0.435 0.000 0.781 129 P CB 0.243 31.693 31.700 -0.416 0.000 0.931 130 Y N 1.461 121.720 120.300 -0.069 0.000 2.473 130 Y HA 0.328 4.878 4.550 -0.000 0.000 0.345 130 Y C -1.885 173.969 175.900 -0.078 0.000 0.932 130 Y CA -2.556 55.510 58.100 -0.055 0.000 1.124 130 Y CB 0.041 38.481 38.460 -0.033 0.000 1.162 130 Y HN 0.007 nan 8.280 nan 0.000 0.629 131 P HA 0.107 nan 4.420 nan 0.000 0.271 131 P C 0.295 177.600 177.300 0.008 0.000 1.218 131 P CA -0.257 62.730 63.100 -0.188 0.000 0.780 131 P CB 1.050 32.419 31.700 -0.552 0.000 0.901 132 C N -0.099 119.256 119.300 0.092 0.000 2.641 132 C HA 0.473 4.933 4.460 0.000 0.000 0.412 132 C C 1.625 176.738 174.990 0.205 0.000 1.312 132 C CA 0.451 59.567 59.018 0.163 0.000 1.838 132 C CB -1.251 26.596 27.740 0.179 0.000 2.682 132 C HN 1.042 nan 8.230 nan 0.000 0.627 133 G N 1.842 110.724 108.800 0.136 0.000 2.168 133 G HA2 -0.187 3.773 3.960 0.000 0.000 0.263 133 G HA3 -0.187 3.773 3.960 0.000 0.000 0.263 133 G C -0.149 174.812 174.900 0.101 0.000 0.977 133 G CA 0.554 45.719 45.100 0.108 0.000 0.659 133 G HN 0.885 nan 8.290 nan 0.000 0.533 134 K N 0.712 121.179 120.400 0.112 0.000 2.206 134 K HA 0.415 4.735 4.320 0.000 0.000 0.264 134 K C 0.626 177.271 176.600 0.075 0.000 0.967 134 K CA -0.542 55.797 56.287 0.087 0.000 0.844 134 K CB 1.376 33.924 32.500 0.081 0.000 1.099 134 K HN 0.495 nan 8.250 nan 0.000 0.441 135 Q N 0.959 120.793 119.800 0.057 0.000 2.364 135 Q HA 0.052 4.392 4.340 0.000 0.000 0.267 135 Q C 0.083 176.121 176.000 0.062 0.000 0.999 135 Q CA 0.334 56.171 55.803 0.055 0.000 0.886 135 Q CB 0.416 29.177 28.738 0.039 0.000 1.243 135 Q HN 0.552 nan 8.270 nan 0.000 0.415 136 T N 0.699 115.306 114.554 0.087 0.000 2.780 136 T HA 0.563 4.913 4.350 0.000 0.000 0.294 136 T C -0.023 174.723 174.700 0.076 0.000 0.949 136 T CA -0.668 61.506 62.100 0.123 0.000 1.074 136 T CB 0.324 69.321 68.868 0.215 0.000 0.910 136 T HN 0.364 nan 8.240 nan 0.000 0.501 137 L N 1.740 122.989 121.223 0.044 0.000 2.267 137 L HA 0.688 5.028 4.340 0.000 0.000 0.264 137 L C 0.671 177.557 176.870 0.027 0.000 1.021 137 L CA -1.445 53.410 54.840 0.025 0.000 0.861 137 L CB 1.031 43.090 42.059 -0.000 0.000 1.443 137 L HN 0.716 nan 8.230 nan 0.000 0.475 138 E N -0.273 119.937 120.200 0.017 0.000 2.285 138 E HA 0.901 5.251 4.350 0.000 0.000 0.254 138 E C -0.611 175.987 176.600 -0.004 0.000 1.011 138 E CA -0.669 55.742 56.400 0.017 0.000 0.873 138 E CB 1.665 31.377 29.700 0.021 0.000 1.229 138 E HN 0.676 nan 8.360 nan 0.000 0.422 139 R N 0.000 120.497 120.500 -0.004 0.000 2.786 139 R HA 0.000 4.340 4.340 0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535