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 2vvc_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 0.000 176.605 176.600 0.009 0.000 0.988 87 K CA 0.000 56.291 56.287 0.007 0.000 0.838 87 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 L N 0.903 122.129 121.223 0.006 0.000 2.388 88 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 88 L C 0.309 177.180 176.870 0.003 0.000 0.998 88 L CA -1.001 53.844 54.840 0.007 0.000 0.817 88 L CB 1.944 44.007 42.059 0.006 0.000 1.338 88 L HN 0.768 nan 8.230 nan 0.000 0.414 89 c N -0.710 117.892 118.600 0.004 0.000 2.456 89 c HA -0.068 4.502 4.570 -0.000 0.000 0.279 89 c C 2.270 176.356 174.090 -0.006 0.000 1.427 89 c CA 0.872 57.197 56.329 -0.007 0.000 1.778 89 c CB -0.893 41.611 42.510 -0.011 0.000 1.842 89 c HN 0.938 nan 8.230 nan 0.000 0.531 90 S N -0.823 114.876 115.700 -0.000 0.000 2.631 90 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 90 S C -0.011 174.588 174.600 -0.002 0.000 0.958 90 S CA 0.228 58.428 58.200 -0.000 0.000 0.920 90 S CB -0.186 63.016 63.200 0.003 0.000 0.776 90 S HN 0.311 nan 8.310 nan 0.000 0.517 91 L N 2.882 124.102 121.223 -0.004 0.000 2.353 91 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 91 L C -0.639 176.227 176.870 -0.008 0.000 1.003 91 L CA 0.192 55.029 54.840 -0.005 0.000 0.862 91 L CB 0.447 42.504 42.059 -0.003 0.000 1.221 91 L HN 0.048 nan 8.230 nan 0.000 0.430 92 D N 2.586 122.980 120.400 -0.010 0.000 2.837 92 D HA -0.272 4.368 4.640 -0.000 0.000 0.230 92 D C 0.567 176.856 176.300 -0.019 0.000 1.152 92 D CA 1.122 55.114 54.000 -0.014 0.000 0.736 92 D CB -0.866 39.926 40.800 -0.013 0.000 1.084 92 D HN 0.835 nan 8.370 nan 0.000 0.429 93 N N -0.794 117.895 118.700 -0.019 0.000 2.735 93 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 93 N C 0.933 176.426 175.510 -0.028 0.000 1.083 93 N CA 2.296 55.331 53.050 -0.026 0.000 0.703 93 N CB -1.171 37.296 38.487 -0.033 0.000 1.005 93 N HN 0.816 nan 8.380 nan 0.000 0.550 94 G N -0.101 108.688 108.800 -0.019 0.000 2.200 94 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 94 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 94 G C 0.398 175.287 174.900 -0.018 0.000 0.993 94 G CA 0.661 45.752 45.100 -0.015 0.000 0.701 94 G HN 0.766 nan 8.290 nan 0.000 0.524 95 D N -2.732 117.655 120.400 -0.022 0.000 3.077 95 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 95 D C 0.928 177.207 176.300 -0.034 0.000 1.125 95 D CA 1.313 55.298 54.000 -0.025 0.000 0.970 95 D CB -2.119 38.670 40.800 -0.018 0.000 1.110 95 D HN 0.772 nan 8.370 nan 0.000 0.419 96 c N 0.901 119.476 118.600 -0.042 0.000 2.605 96 c HA 0.153 4.723 4.570 -0.000 0.000 0.404 96 c C 2.012 176.051 174.090 -0.084 0.000 1.284 96 c CA -0.572 55.721 56.329 -0.061 0.000 2.199 96 c CB 0.870 43.342 42.510 -0.065 0.000 2.647 96 c HN 0.155 nan 8.230 nan 0.000 0.604 97 D N -0.380 119.953 120.400 -0.112 0.000 2.194 97 D HA -0.009 4.631 4.640 -0.000 0.000 0.204 97 D C 1.502 177.676 176.300 -0.210 0.000 0.964 97 D CA 1.343 55.258 54.000 -0.142 0.000 0.846 97 D CB 0.320 41.030 40.800 -0.151 0.000 0.962 97 D HN 0.701 nan 8.370 nan 0.000 0.490 98 Q N -1.368 118.269 119.800 -0.272 0.000 3.047 98 Q HA 0.251 4.591 4.340 -0.000 0.000 0.211 98 Q C -0.477 175.368 176.000 -0.260 0.000 1.151 98 Q CA -0.721 54.826 55.803 -0.427 0.000 0.364 98 Q CB 0.368 28.604 28.738 -0.837 0.000 5.593 98 Q HN -0.054 nan 8.270 nan 0.000 0.295 99 F N 0.976 120.844 119.950 -0.136 0.000 2.471 99 F HA 0.264 4.791 4.527 -0.000 0.000 0.353 99 F C 0.279 175.923 175.800 -0.259 0.000 1.113 99 F CA -1.100 56.785 58.000 -0.192 0.000 1.262 99 F CB 0.419 39.334 39.000 -0.142 0.000 1.146 99 F HN 0.236 nan 8.300 nan 0.000 0.578 100 c N 4.699 123.175 118.600 -0.207 0.000 2.498 100 c HA 0.679 5.249 4.570 -0.000 0.000 0.316 100 c C -1.041 172.734 174.090 -0.525 0.000 1.209 100 c CA -0.306 55.878 56.329 -0.240 0.000 1.518 100 c CB 0.321 42.764 42.510 -0.112 0.000 2.147 100 c HN 0.815 nan 8.230 nan 0.000 0.483 101 H N 2.602 121.699 119.070 0.046 0.000 2.806 101 H HA 0.370 4.926 4.556 -0.000 0.000 0.367 101 H C -0.979 174.360 175.328 0.018 0.000 1.136 101 H CA -0.417 55.646 56.048 0.025 0.000 1.178 101 H CB 1.686 31.458 29.762 0.018 0.000 1.718 101 H HN 0.669 nan 8.280 nan 0.000 0.540 102 E N 1.382 121.667 120.200 0.143 0.000 2.259 102 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 102 E C -0.323 176.317 176.600 0.066 0.000 1.027 102 E CA -0.084 56.362 56.400 0.078 0.000 0.838 102 E CB 1.384 31.117 29.700 0.054 0.000 1.066 102 E HN 0.410 nan 8.360 nan 0.000 0.401 103 E N 3.361 123.591 120.200 0.048 0.000 2.649 103 E HA 0.022 4.372 4.350 -0.000 0.000 0.310 103 E C -1.223 175.391 176.600 0.024 0.000 1.036 103 E CA -0.371 56.050 56.400 0.035 0.000 0.772 103 E CB 0.320 30.046 29.700 0.043 0.000 1.513 103 E HN 0.390 nan 8.360 nan 0.000 0.384 104 Q N 1.494 121.304 119.800 0.017 0.000 2.451 104 Q HA -0.233 4.107 4.340 -0.000 0.000 0.292 104 Q C -0.254 175.754 176.000 0.013 0.000 1.390 104 Q CA 1.110 56.921 55.803 0.013 0.000 0.753 104 Q CB -2.715 26.030 28.738 0.012 0.000 1.128 104 Q HN 1.030 nan 8.270 nan 0.000 0.402 105 N N -1.774 116.935 118.700 0.014 0.000 2.800 105 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 105 N C -0.768 174.750 175.510 0.014 0.000 1.078 105 N CA 0.969 54.027 53.050 0.013 0.000 0.804 105 N CB -0.402 38.090 38.487 0.009 0.000 1.135 105 N HN 0.532 nan 8.380 nan 0.000 0.565 106 S N -0.829 114.882 115.700 0.018 0.000 2.638 106 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 106 S C -0.425 174.191 174.600 0.027 0.000 1.157 106 S CA -0.742 57.469 58.200 0.019 0.000 0.826 106 S CB 2.876 66.086 63.200 0.017 0.000 1.139 106 S HN -0.006 nan 8.310 nan 0.000 0.474 107 V N 1.812 121.740 119.914 0.024 0.000 2.481 107 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 107 V C -0.713 175.402 176.094 0.035 0.000 1.042 107 V CA -0.333 61.983 62.300 0.028 0.000 0.928 107 V CB 1.541 33.372 31.823 0.014 0.000 0.986 107 V HN 0.658 nan 8.190 nan 0.000 0.462 108 V N 4.661 124.608 119.914 0.055 0.000 2.407 108 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 108 V C -0.082 176.051 176.094 0.064 0.000 1.018 108 V CA -0.533 61.805 62.300 0.063 0.000 0.842 108 V CB 1.596 33.470 31.823 0.085 0.000 0.996 108 V HN 1.000 nan 8.190 nan 0.000 0.426 109 c N 3.938 122.562 118.600 0.040 0.000 2.382 109 c HA 0.884 5.454 4.570 -0.000 0.000 0.363 109 c C 0.799 174.926 174.090 0.063 0.000 1.213 109 c CA -0.291 56.053 56.329 0.024 0.000 2.363 109 c CB 0.956 43.459 42.510 -0.010 0.000 2.397 109 c HN 1.030 nan 8.230 nan 0.000 0.573 110 S N -0.003 115.744 115.700 0.078 0.000 2.688 110 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 110 S C -1.207 173.374 174.600 -0.030 0.000 1.175 110 S CA -0.651 57.619 58.200 0.116 0.000 0.818 110 S CB 0.756 64.108 63.200 0.253 0.000 1.157 110 S HN 0.821 nan 8.310 nan 0.000 0.482 111 c N 0.813 119.401 118.600 -0.020 0.000 2.889 111 c HA 0.966 5.536 4.570 -0.000 0.000 0.307 111 c C 0.961 175.008 174.090 -0.070 0.000 1.251 111 c CA -0.417 55.745 56.329 -0.278 0.000 1.593 111 c CB 1.073 43.504 42.510 -0.132 0.000 2.104 111 c HN 1.234 nan 8.230 nan 0.000 0.476 112 A N 1.371 124.048 122.820 -0.237 0.000 2.327 112 A HA 0.531 4.850 4.320 -0.000 0.000 0.255 112 A C 0.494 178.236 177.584 0.264 0.000 1.099 112 A CA -0.135 52.008 52.037 0.176 0.000 0.801 112 A CB 0.171 19.233 19.000 0.104 0.000 1.062 112 A HN 0.948 nan 8.150 nan 0.000 0.496 113 R N -0.082 120.565 120.500 0.244 0.000 2.570 113 R HA 0.324 4.664 4.340 -0.000 0.000 0.277 113 R C 0.904 177.309 176.300 0.174 0.000 1.039 113 R CA 1.165 57.373 56.100 0.180 0.000 1.065 113 R CB -0.215 30.163 30.300 0.129 0.000 0.964 113 R HN 1.867 nan 8.270 nan 0.000 0.428 114 G N 2.254 111.101 108.800 0.078 0.000 2.176 114 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 114 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 114 G C -0.828 173.914 174.900 -0.264 0.000 0.986 114 G CA 0.246 45.293 45.100 -0.088 0.000 0.643 114 G HN 0.607 nan 8.290 nan 0.000 0.522 115 Y N -0.321 119.976 120.300 -0.006 0.000 2.536 115 Y HA 0.754 5.303 4.550 -0.000 0.000 0.347 115 Y C 0.401 176.292 175.900 -0.014 0.000 1.000 115 Y CA -0.325 57.761 58.100 -0.024 0.000 1.051 115 Y CB 2.290 40.716 38.460 -0.057 0.000 1.259 115 Y HN 0.108 nan 8.280 nan 0.000 0.468 116 T N 2.446 117.084 114.554 0.140 0.000 2.856 116 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 116 T C -1.316 173.423 174.700 0.066 0.000 1.008 116 T CA -0.647 61.501 62.100 0.081 0.000 0.997 116 T CB 0.559 69.454 68.868 0.044 0.000 0.992 116 T HN 0.505 nan 8.240 nan 0.000 0.454 117 L N 4.996 126.247 121.223 0.046 0.000 2.462 117 L HA 0.602 4.942 4.340 -0.000 0.000 0.272 117 L C 0.754 177.636 176.870 0.019 0.000 1.166 117 L CA 0.205 55.059 54.840 0.024 0.000 0.880 117 L CB -0.148 41.925 42.059 0.023 0.000 1.142 117 L HN 0.851 nan 8.230 nan 0.000 0.473 118 A N 3.793 126.619 122.820 0.011 0.000 2.475 118 A HA 0.069 4.389 4.320 -0.000 0.000 0.239 118 A C 1.039 178.628 177.584 0.007 0.000 1.087 118 A CA 0.123 52.164 52.037 0.008 0.000 0.779 118 A CB -0.020 18.982 19.000 0.002 0.000 1.036 118 A HN 0.861 nan 8.150 nan 0.000 0.506 119 D N 0.355 120.759 120.400 0.006 0.000 2.221 119 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 119 D C 1.520 177.822 176.300 0.004 0.000 0.982 119 D CA 1.778 55.781 54.000 0.006 0.000 0.857 119 D CB -0.150 40.653 40.800 0.005 0.000 0.934 119 D HN 0.739 nan 8.370 nan 0.000 0.475 120 N N -0.044 118.657 118.700 0.001 0.000 2.494 120 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 120 N C 1.421 176.930 175.510 -0.000 0.000 1.076 120 N CA 1.256 54.306 53.050 -0.000 0.000 0.908 120 N CB -0.185 38.300 38.487 -0.003 0.000 0.967 120 N HN 0.159 nan 8.380 nan 0.000 0.449 121 G N -0.215 108.586 108.800 0.001 0.000 2.159 121 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 121 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 121 G C 0.826 175.724 174.900 -0.005 0.000 0.977 121 G CA 0.725 45.827 45.100 0.003 0.000 0.652 121 G HN 0.524 nan 8.290 nan 0.000 0.531 122 K N -0.467 119.925 120.400 -0.013 0.000 2.362 122 K HA 0.574 4.894 4.320 -0.000 0.000 0.203 122 K C 1.362 177.937 176.600 -0.042 0.000 1.198 122 K CA 0.558 56.830 56.287 -0.026 0.000 0.908 122 K CB 0.593 33.079 32.500 -0.023 0.000 1.236 122 K HN 0.522 nan 8.250 nan 0.000 0.487 123 A N 1.103 123.904 122.820 -0.032 0.000 2.316 123 A HA 0.390 4.710 4.320 -0.000 0.000 0.284 123 A C -0.398 177.164 177.584 -0.036 0.000 1.115 123 A CA -0.449 51.565 52.037 -0.038 0.000 0.812 123 A CB 0.423 19.410 19.000 -0.021 0.000 1.064 123 A HN 0.357 nan 8.150 nan 0.000 0.489 124 c N 2.248 120.815 118.600 -0.055 0.000 2.281 124 c HA 0.559 5.129 4.570 -0.000 0.000 0.325 124 c C 0.078 174.244 174.090 0.126 0.000 1.282 124 c CA -0.292 56.027 56.329 -0.017 0.000 1.640 124 c CB -1.151 41.229 42.510 -0.216 0.000 2.288 124 c HN 0.634 nan 8.230 nan 0.000 0.507 125 I N 5.831 126.493 120.570 0.154 0.000 2.362 125 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 125 I C -2.285 173.889 176.117 0.096 0.000 0.994 125 I CA -1.837 59.531 61.300 0.113 0.000 1.158 125 I CB 1.584 39.611 38.000 0.045 0.000 1.315 125 I HN 0.320 nan 8.210 nan 0.000 0.451 126 P HA 0.100 nan 4.420 nan 0.000 0.275 126 P C 0.619 177.808 177.300 -0.185 0.000 1.227 126 P CA -0.285 62.635 63.100 -0.300 0.000 0.781 126 P CB 0.667 32.179 31.700 -0.312 0.000 0.906 127 T N -0.875 113.555 114.554 -0.206 0.000 3.107 127 T HA 0.404 4.754 4.350 -0.000 0.000 0.249 127 T C 0.751 175.390 174.700 -0.102 0.000 1.096 127 T CA 0.096 62.129 62.100 -0.112 0.000 1.012 127 T CB -0.369 68.455 68.868 -0.073 0.000 0.977 127 T HN 0.495 nan 8.240 nan 0.000 0.527 128 G N 1.296 110.013 108.800 -0.138 0.000 2.663 128 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 128 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 128 G C -2.302 172.511 174.900 -0.145 0.000 1.372 128 G CA -0.975 44.065 45.100 -0.101 0.000 0.781 128 G HN -0.121 nan 8.290 nan 0.000 0.491 129 P HA 0.061 nan 4.420 nan 0.000 0.222 129 P C -0.416 176.518 177.300 -0.610 0.000 1.153 129 P CA 0.932 63.824 63.100 -0.346 0.000 0.798 129 P CB 0.230 31.746 31.700 -0.307 0.000 0.796 130 Y N 1.535 121.797 120.300 -0.063 0.000 2.553 130 Y HA 0.328 4.878 4.550 0.001 0.000 0.369 130 Y C -1.806 174.049 175.900 -0.075 0.000 0.964 130 Y CA -2.548 55.522 58.100 -0.051 0.000 1.156 130 Y CB -0.062 38.380 38.460 -0.030 0.000 1.218 130 Y HN 0.025 nan 8.280 nan 0.000 0.630 131 P HA 0.062 nan 4.420 nan 0.000 0.269 131 P C 0.258 177.572 177.300 0.022 0.000 1.209 131 P CA -0.228 62.758 63.100 -0.190 0.000 0.776 131 P CB 0.957 32.342 31.700 -0.525 0.000 0.876 132 C N -0.436 118.925 119.300 0.101 0.000 2.703 132 C HA 0.531 4.991 4.460 -0.000 0.000 0.411 132 C C 1.754 176.865 174.990 0.201 0.000 1.290 132 C CA 0.456 59.572 59.018 0.163 0.000 2.054 132 C CB -0.947 26.896 27.740 0.173 0.000 2.732 132 C HN 1.019 nan 8.230 nan 0.000 0.650 133 G N 1.358 110.238 108.800 0.133 0.000 2.189 133 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.267 133 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.267 133 G C -0.031 174.927 174.900 0.097 0.000 0.975 133 G CA 0.618 45.780 45.100 0.103 0.000 0.644 133 G HN 0.869 nan 8.290 nan 0.000 0.537 134 K N 1.187 121.658 120.400 0.118 0.000 2.211 134 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 134 K C 0.779 177.424 176.600 0.075 0.000 1.024 134 K CA -0.411 55.929 56.287 0.088 0.000 0.887 134 K CB 1.194 33.745 32.500 0.085 0.000 1.084 134 K HN 0.548 nan 8.250 nan 0.000 0.463 135 Q N 0.637 120.471 119.800 0.056 0.000 2.395 135 Q HA 0.022 4.362 4.340 -0.000 0.000 0.271 135 Q C 0.187 176.224 176.000 0.061 0.000 1.026 135 Q CA 0.446 56.282 55.803 0.055 0.000 0.900 135 Q CB 0.260 29.021 28.738 0.038 0.000 1.266 135 Q HN 0.529 nan 8.270 nan 0.000 0.430 136 T N -0.032 114.572 114.554 0.083 0.000 3.477 136 T HA 0.340 4.690 4.350 -0.000 0.000 0.347 136 T C 0.742 175.481 174.700 0.065 0.000 1.567 136 T CA -0.353 61.811 62.100 0.108 0.000 1.169 136 T CB -0.233 68.757 68.868 0.204 0.000 1.196 136 T HN 0.458 nan 8.240 nan 0.000 0.768 137 L N 0.073 121.315 121.223 0.033 0.000 2.221 137 L HA 0.262 4.602 4.340 -0.000 0.000 0.202 137 L C 1.701 178.578 176.870 0.012 0.000 1.074 137 L CA 0.322 55.175 54.840 0.020 0.000 0.795 137 L CB -0.245 41.821 42.059 0.011 0.000 0.960 137 L HN 0.510 nan 8.230 nan 0.000 0.458 138 E N 0.000 120.198 120.200 -0.003 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 138 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440