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 2g00_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 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.600 176.600 0.001 0.000 0.988 87 K CA 0.000 56.287 56.287 0.001 0.000 0.838 87 K CB 0.000 32.501 32.500 0.001 0.000 1.064 88 L N 0.336 121.557 121.223 -0.003 0.000 4.782 88 L HA -0.498 3.842 4.340 0.000 0.000 0.053 88 L C 1.761 178.628 176.870 -0.004 0.000 3.426 88 L CA 2.643 57.479 54.840 -0.006 0.000 1.357 88 L CB -1.806 40.249 42.059 -0.006 0.000 3.081 88 L HN 0.385 nan 8.230 nan 0.000 0.912 89 C N -0.666 118.635 119.300 0.001 0.000 2.448 89 C HA -0.016 4.444 4.460 0.000 0.000 0.280 89 C C 2.581 177.578 174.990 0.012 0.000 1.398 89 C CA 0.896 59.920 59.018 0.009 0.000 1.774 89 C CB -1.002 26.752 27.740 0.023 0.000 1.888 89 C HN 0.682 nan 8.230 nan 0.000 0.519 90 S N 0.385 116.090 115.700 0.009 0.000 2.474 90 S HA -0.017 4.453 4.470 0.000 0.000 0.235 90 S C 0.444 175.047 174.600 0.005 0.000 0.997 90 S CA 0.530 58.735 58.200 0.008 0.000 0.949 90 S CB -0.207 62.997 63.200 0.007 0.000 0.766 90 S HN 0.505 nan 8.310 nan 0.000 0.517 91 L N 2.697 123.922 121.223 0.003 0.000 2.272 91 L HA 0.385 4.725 4.340 0.000 0.000 0.284 91 L C -0.376 176.494 176.870 -0.000 0.000 1.045 91 L CA -0.051 54.789 54.840 0.001 0.000 0.842 91 L CB 0.148 42.206 42.059 -0.002 0.000 1.224 91 L HN -0.037 nan 8.230 nan 0.000 0.430 92 D N 3.566 123.966 120.400 0.000 0.000 2.686 92 D HA -0.301 4.339 4.640 0.000 0.000 0.235 92 D C 0.773 177.073 176.300 -0.001 0.000 1.160 92 D CA 1.361 55.361 54.000 -0.001 0.000 0.645 92 D CB -0.908 39.889 40.800 -0.004 0.000 1.039 92 D HN 0.896 nan 8.370 nan 0.000 0.423 93 N N -0.753 117.949 118.700 0.004 0.000 2.681 93 N HA -0.241 4.499 4.740 0.000 0.000 0.250 93 N C 1.015 176.526 175.510 0.002 0.000 1.133 93 N CA 2.437 55.493 53.050 0.009 0.000 0.732 93 N CB -1.207 37.285 38.487 0.008 0.000 1.107 93 N HN 1.153 nan 8.380 nan 0.000 0.559 94 G N -0.435 108.363 108.800 -0.004 0.000 2.168 94 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 94 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 94 G C 0.441 175.331 174.900 -0.017 0.000 0.997 94 G CA 1.008 46.101 45.100 -0.012 0.000 0.708 94 G HN 0.978 nan 8.290 nan 0.000 0.520 95 D N -2.808 117.583 120.400 -0.015 0.000 3.070 95 D HA -0.191 4.449 4.640 0.000 0.000 0.210 95 D C 0.839 177.124 176.300 -0.025 0.000 1.103 95 D CA 1.240 55.229 54.000 -0.018 0.000 0.980 95 D CB -1.722 39.067 40.800 -0.018 0.000 1.100 95 D HN 0.870 nan 8.370 nan 0.000 0.423 96 C N -0.166 119.118 119.300 -0.025 0.000 2.520 96 C HA 0.347 4.807 4.460 0.000 0.000 0.376 96 C C 1.937 176.895 174.990 -0.052 0.000 1.268 96 C CA -0.707 58.290 59.018 -0.036 0.000 2.414 96 C CB 1.010 28.737 27.740 -0.022 0.000 2.521 96 C HN 0.222 nan 8.230 nan 0.000 0.618 97 D N -0.692 119.658 120.400 -0.083 0.000 2.162 97 D HA 0.003 4.643 4.640 0.000 0.000 0.203 97 D C 1.515 177.717 176.300 -0.164 0.000 0.967 97 D CA 1.376 55.307 54.000 -0.115 0.000 0.840 97 D CB 0.317 41.033 40.800 -0.139 0.000 0.972 97 D HN 0.689 nan 8.370 nan 0.000 0.482 98 Q N -1.339 118.333 119.800 -0.214 0.000 3.065 98 Q HA 0.261 4.601 4.340 0.000 0.000 0.208 98 Q C -0.374 175.561 176.000 -0.109 0.000 1.163 98 Q CA -0.759 54.859 55.803 -0.309 0.000 0.338 98 Q CB 0.232 28.546 28.738 -0.706 0.000 5.725 98 Q HN -0.043 nan 8.270 nan 0.000 0.301 99 F N 0.878 120.819 119.950 -0.015 0.000 2.545 99 F HA 0.245 4.773 4.527 0.000 0.000 0.348 99 F C 0.343 176.191 175.800 0.081 0.000 1.163 99 F CA -1.100 56.924 58.000 0.040 0.000 1.331 99 F CB 0.265 39.301 39.000 0.060 0.000 1.138 99 F HN 0.255 nan 8.300 nan 0.000 0.602 100 C N 2.767 122.265 119.300 0.330 0.000 2.782 100 C HA 0.751 5.211 4.460 0.000 0.000 0.328 100 C C -1.261 173.875 174.990 0.244 0.000 1.145 100 C CA -0.425 58.707 59.018 0.190 0.000 1.358 100 C CB 0.297 28.084 27.740 0.079 0.000 1.841 100 C HN 1.043 nan 8.230 nan 0.000 0.477 101 H N 1.255 120.352 119.070 0.045 0.000 2.930 101 H HA 0.634 5.191 4.556 0.000 0.000 0.371 101 H C -1.278 174.061 175.328 0.018 0.000 1.169 101 H CA -0.721 55.342 56.048 0.025 0.000 1.157 101 H CB 0.942 30.715 29.762 0.018 0.000 1.789 101 H HN 0.544 nan 8.280 nan 0.000 0.547 102 E N 2.071 122.307 120.200 0.059 0.000 2.014 102 E HA 0.173 4.523 4.350 0.000 0.000 0.275 102 E C -0.805 175.814 176.600 0.032 0.000 0.997 102 E CA -0.478 55.927 56.400 0.009 0.000 0.804 102 E CB 1.133 30.842 29.700 0.015 0.000 1.090 102 E HN 0.513 nan 8.360 nan 0.000 0.401 103 E N 2.547 122.751 120.200 0.008 0.000 2.179 103 E HA 0.118 4.468 4.350 0.000 0.000 0.275 103 E C -0.157 176.450 176.600 0.010 0.000 0.945 103 E CA -0.768 55.651 56.400 0.032 0.000 0.792 103 E CB 1.219 30.949 29.700 0.050 0.000 1.125 103 E HN 0.283 nan 8.360 nan 0.000 0.397 104 Q N 2.105 121.914 119.800 0.015 0.000 2.461 104 Q HA -0.342 3.998 4.340 0.000 0.000 0.273 104 Q C -0.366 175.636 176.000 0.003 0.000 1.163 104 Q CA 1.221 57.029 55.803 0.008 0.000 0.929 104 Q CB -1.980 26.762 28.738 0.006 0.000 1.334 104 Q HN 1.032 nan 8.270 nan 0.000 0.499 105 N N -1.463 117.239 118.700 0.004 0.000 2.776 105 N HA -0.206 4.534 4.740 0.000 0.000 0.249 105 N C -0.846 174.660 175.510 -0.006 0.000 1.111 105 N CA 0.682 53.733 53.050 0.000 0.000 0.711 105 N CB -0.332 38.155 38.487 0.001 0.000 1.065 105 N HN 0.394 nan 8.380 nan 0.000 0.556 106 S N -0.889 114.803 115.700 -0.013 0.000 2.627 106 S HA 0.593 5.064 4.470 0.000 0.000 0.283 106 S C -0.398 174.175 174.600 -0.045 0.000 1.127 106 S CA -0.564 57.621 58.200 -0.024 0.000 0.863 106 S CB 2.076 65.262 63.200 -0.024 0.000 1.121 106 S HN 0.100 nan 8.310 nan 0.000 0.479 107 V N 3.050 122.931 119.914 -0.055 0.000 2.488 107 V HA 0.431 4.551 4.120 0.000 0.000 0.277 107 V C -0.490 175.519 176.094 -0.142 0.000 1.046 107 V CA -0.148 62.100 62.300 -0.086 0.000 0.986 107 V CB 1.041 32.828 31.823 -0.060 0.000 0.989 107 V HN 0.637 nan 8.190 nan 0.000 0.475 108 V N 4.866 124.612 119.914 -0.280 0.000 2.483 108 V HA 0.397 4.517 4.120 0.000 0.000 0.297 108 V C -0.097 175.708 176.094 -0.482 0.000 1.027 108 V CA -0.585 61.475 62.300 -0.400 0.000 0.855 108 V CB 1.625 33.121 31.823 -0.544 0.000 0.995 108 V HN 0.972 nan 8.190 nan 0.000 0.424 109 C N 3.592 122.780 119.300 -0.187 0.000 2.364 109 C HA 0.933 5.394 4.460 0.000 0.000 0.356 109 C C 0.662 175.703 174.990 0.084 0.000 1.201 109 C CA -0.444 58.550 59.018 -0.040 0.000 2.227 109 C CB 0.999 28.720 27.740 -0.032 0.000 2.387 109 C HN 1.022 nan 8.230 nan 0.000 0.546 110 S N -0.092 115.712 115.700 0.173 0.000 2.638 110 S HA 0.827 5.297 4.470 0.000 0.000 0.274 110 S C -1.037 173.558 174.600 -0.009 0.000 1.157 110 S CA -0.664 57.654 58.200 0.198 0.000 0.826 110 S CB 0.645 64.084 63.200 0.399 0.000 1.139 110 S HN 0.853 nan 8.310 nan 0.000 0.474 111 C N 0.565 119.833 119.300 -0.053 0.000 2.973 111 C HA 0.999 5.459 4.460 0.000 0.000 0.329 111 C C 0.986 175.844 174.990 -0.221 0.000 1.327 111 C CA -0.594 58.213 59.018 -0.352 0.000 1.632 111 C CB 0.940 28.589 27.740 -0.151 0.000 2.098 111 C HN 1.207 nan 8.230 nan 0.000 0.469 112 A N 0.445 123.071 122.820 -0.325 0.000 2.272 112 A HA 0.663 4.983 4.320 0.000 0.000 0.275 112 A C -0.078 177.650 177.584 0.240 0.000 1.096 112 A CA -0.357 51.733 52.037 0.088 0.000 0.822 112 A CB 0.124 19.158 19.000 0.057 0.000 1.088 112 A HN 0.883 nan 8.150 nan 0.000 0.495 113 R N -0.154 120.483 120.500 0.227 0.000 2.537 113 R HA 0.434 4.774 4.340 0.000 0.000 0.280 113 R C 1.084 177.475 176.300 0.152 0.000 1.058 113 R CA 1.018 57.218 56.100 0.166 0.000 1.057 113 R CB 0.018 30.389 30.300 0.118 0.000 0.973 113 R HN 1.634 nan 8.270 nan 0.000 0.438 114 G N 0.394 109.236 108.800 0.070 0.000 2.179 114 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 114 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 114 G C -0.674 174.088 174.900 -0.231 0.000 0.990 114 G CA -0.470 44.583 45.100 -0.077 0.000 0.646 114 G HN 0.494 nan 8.290 nan 0.000 0.517 115 Y N 0.793 121.087 120.300 -0.011 0.000 2.499 115 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 115 Y C 0.564 176.453 175.900 -0.019 0.000 0.987 115 Y CA -0.039 58.044 58.100 -0.028 0.000 1.044 115 Y CB 2.386 40.809 38.460 -0.062 0.000 1.245 115 Y HN 0.280 nan 8.280 nan 0.000 0.461 116 T N 0.659 115.299 114.554 0.143 0.000 2.841 116 T HA 0.507 4.857 4.350 0.000 0.000 0.283 116 T C -0.958 173.785 174.700 0.071 0.000 1.000 116 T CA -0.852 61.297 62.100 0.082 0.000 0.977 116 T CB 1.520 70.414 68.868 0.043 0.000 0.979 116 T HN 0.463 nan 8.240 nan 0.000 0.446 117 L N 3.007 124.260 121.223 0.050 0.000 2.456 117 L HA 0.579 4.919 4.340 0.000 0.000 0.272 117 L C 0.765 177.648 176.870 0.022 0.000 1.189 117 L CA 0.281 55.138 54.840 0.028 0.000 0.846 117 L CB -0.127 41.948 42.059 0.027 0.000 1.111 117 L HN 1.037 nan 8.230 nan 0.000 0.475 118 A N 3.218 126.046 122.820 0.013 0.000 2.310 118 A HA 0.196 4.516 4.320 0.000 0.000 0.260 118 A C 0.840 178.427 177.584 0.006 0.000 1.112 118 A CA -0.016 52.026 52.037 0.009 0.000 0.804 118 A CB 0.001 19.003 19.000 0.004 0.000 1.081 118 A HN 0.854 nan 8.150 nan 0.000 0.499 119 D N -0.067 120.335 120.400 0.004 0.000 2.269 119 D HA -0.120 4.520 4.640 0.000 0.000 0.208 119 D C 1.342 177.641 176.300 -0.001 0.000 0.963 119 D CA 1.534 55.535 54.000 0.002 0.000 0.864 119 D CB -0.195 40.606 40.800 0.002 0.000 0.936 119 D HN 0.688 nan 8.370 nan 0.000 0.505 120 N N 0.276 118.974 118.700 -0.003 0.000 2.550 120 N HA -0.026 4.714 4.740 0.000 0.000 0.186 120 N C 1.377 176.881 175.510 -0.009 0.000 1.110 120 N CA 0.986 54.032 53.050 -0.007 0.000 0.912 120 N CB -0.571 37.911 38.487 -0.008 0.000 0.968 120 N HN 0.084 nan 8.380 nan 0.000 0.448 121 G N -0.125 108.671 108.800 -0.007 0.000 2.249 121 G HA2 -0.351 3.609 3.960 0.000 0.000 0.273 121 G HA3 -0.351 3.609 3.960 0.000 0.000 0.273 121 G C 0.604 175.493 174.900 -0.018 0.000 1.036 121 G CA 1.000 46.094 45.100 -0.009 0.000 0.824 121 G HN 0.553 nan 8.290 nan 0.000 0.504 122 K N -1.030 119.359 120.400 -0.019 0.000 2.567 122 K HA 0.522 4.842 4.320 0.000 0.000 0.199 122 K C 1.407 177.985 176.600 -0.037 0.000 1.412 122 K CA 0.395 56.665 56.287 -0.029 0.000 1.020 122 K CB 0.577 33.062 32.500 -0.026 0.000 1.487 122 K HN 0.542 nan 8.250 nan 0.000 0.531 123 A N 1.051 123.855 122.820 -0.028 0.000 2.304 123 A HA 0.425 4.746 4.320 0.000 0.000 0.271 123 A C -0.309 177.260 177.584 -0.026 0.000 1.091 123 A CA -0.291 51.728 52.037 -0.030 0.000 0.812 123 A CB 0.330 19.322 19.000 -0.013 0.000 1.056 123 A HN 0.369 nan 8.150 nan 0.000 0.489 124 C N 2.265 121.545 119.300 -0.032 0.000 2.345 124 C HA 0.579 5.039 4.460 0.000 0.000 0.323 124 C C -0.318 174.757 174.990 0.142 0.000 1.276 124 C CA -0.647 58.376 59.018 0.008 0.000 1.543 124 C CB 0.090 27.722 27.740 -0.181 0.000 2.211 124 C HN 0.583 nan 8.230 nan 0.000 0.493 125 I N 4.325 124.996 120.570 0.169 0.000 2.339 125 I HA 0.352 4.522 4.170 0.000 0.000 0.290 125 I C -2.394 173.775 176.117 0.087 0.000 0.994 125 I CA -2.974 58.402 61.300 0.126 0.000 1.191 125 I CB 1.017 39.045 38.000 0.046 0.000 1.343 125 I HN 0.251 nan 8.210 nan 0.000 0.458 126 P HA 0.126 nan 4.420 nan 0.000 0.271 126 P C 0.833 178.010 177.300 -0.205 0.000 1.216 126 P CA 0.025 62.901 63.100 -0.372 0.000 0.771 126 P CB 0.527 32.009 31.700 -0.363 0.000 0.864 127 T N -0.174 114.254 114.554 -0.210 0.000 3.163 127 T HA 0.430 4.780 4.350 0.000 0.000 0.252 127 T C 0.678 175.310 174.700 -0.114 0.000 1.056 127 T CA -0.208 61.822 62.100 -0.117 0.000 0.947 127 T CB -0.468 68.353 68.868 -0.077 0.000 1.016 127 T HN 0.433 nan 8.240 nan 0.000 0.554 128 G N 1.044 109.752 108.800 -0.154 0.000 2.727 128 G HA2 0.575 4.535 3.960 0.000 0.000 0.289 128 G HA3 0.575 4.535 3.960 0.000 0.000 0.289 128 G C -2.336 172.463 174.900 -0.168 0.000 1.418 128 G CA -1.294 43.731 45.100 -0.124 0.000 0.818 128 G HN -0.079 nan 8.290 nan 0.000 0.486 129 P HA 0.107 nan 4.420 nan 0.000 0.220 129 P C -0.435 176.453 177.300 -0.688 0.000 1.152 129 P CA 0.943 63.799 63.100 -0.408 0.000 0.812 129 P CB 0.131 31.613 31.700 -0.363 0.000 0.792 130 Y N 0.151 120.416 120.300 -0.058 0.000 2.562 130 Y HA 0.291 4.841 4.550 0.000 0.000 0.363 130 Y C -1.950 173.907 175.900 -0.072 0.000 0.991 130 Y CA -2.814 55.257 58.100 -0.048 0.000 1.121 130 Y CB -0.237 38.205 38.460 -0.029 0.000 1.159 130 Y HN 0.018 nan 8.280 nan 0.000 0.651 131 P HA 0.071 nan 4.420 nan 0.000 0.269 131 P C 0.237 177.544 177.300 0.012 0.000 1.215 131 P CA -0.225 62.771 63.100 -0.174 0.000 0.780 131 P CB 1.072 32.501 31.700 -0.451 0.000 0.898 132 C N -0.525 118.818 119.300 0.071 0.000 2.679 132 C HA 0.539 4.999 4.460 0.000 0.000 0.417 132 C C 1.674 176.792 174.990 0.213 0.000 1.302 132 C CA 0.447 59.560 59.018 0.158 0.000 1.973 132 C CB -0.919 26.923 27.740 0.170 0.000 2.715 132 C HN 1.025 nan 8.230 nan 0.000 0.628 133 G N 1.724 110.608 108.800 0.140 0.000 2.189 133 G HA2 -0.198 3.762 3.960 0.000 0.000 0.267 133 G HA3 -0.198 3.762 3.960 0.000 0.000 0.267 133 G C -0.099 174.863 174.900 0.104 0.000 0.975 133 G CA 0.551 45.718 45.100 0.111 0.000 0.644 133 G HN 0.856 nan 8.290 nan 0.000 0.537 134 K N 1.135 121.606 120.400 0.119 0.000 2.265 134 K HA 0.372 4.692 4.320 0.000 0.000 0.267 134 K C 0.681 177.333 176.600 0.087 0.000 0.994 134 K CA -0.422 55.924 56.287 0.098 0.000 0.860 134 K CB 1.237 33.795 32.500 0.098 0.000 1.099 134 K HN 0.538 nan 8.250 nan 0.000 0.448 135 Q N 1.006 120.846 119.800 0.067 0.000 2.330 135 Q HA 0.031 4.371 4.340 0.000 0.000 0.279 135 Q C 0.109 176.155 176.000 0.077 0.000 1.024 135 Q CA 0.381 56.222 55.803 0.063 0.000 0.900 135 Q CB 0.237 29.002 28.738 0.045 0.000 1.221 135 Q HN 0.512 nan 8.270 nan 0.000 0.396 136 T N 0.565 115.177 114.554 0.097 0.000 2.739 136 T HA 0.456 4.806 4.350 0.000 0.000 0.298 136 T C -0.160 174.592 174.700 0.085 0.000 0.929 136 T CA -0.595 61.584 62.100 0.132 0.000 1.014 136 T CB -0.154 68.836 68.868 0.204 0.000 0.914 136 T HN 0.371 nan 8.240 nan 0.000 0.509 137 L N 2.970 124.230 121.223 0.061 0.000 2.384 137 L HA 0.570 4.910 4.340 0.000 0.000 0.261 137 L C -0.104 176.785 176.870 0.031 0.000 1.024 137 L CA -0.648 54.216 54.840 0.040 0.000 0.899 137 L CB 0.691 42.766 42.059 0.026 0.000 1.243 137 L HN 0.571 nan 8.230 nan 0.000 0.449 138 E N 0.000 120.225 120.200 0.041 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.419 56.400 0.032 0.000 0.976 138 E CB 0.000 29.730 29.700 0.051 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440