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 1dt7_22_X DATA FIRST_RESID 92 DATA SEQUENCE SHLKSKKGQS TSRHKKLMFK TE 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 92 S HA 0.000 4.434 4.470 -0.060 0.000 0.327 92 S C 0.000 174.489 174.600 -0.184 0.000 1.055 92 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 92 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 93 H N 2.690 121.760 119.070 -0.001 0.000 2.610 93 H HA 0.194 4.749 4.556 -0.000 0.000 0.336 93 H C -0.502 174.826 175.328 -0.000 0.000 1.087 93 H CA -0.233 55.815 56.048 -0.000 0.000 1.405 93 H CB 0.810 30.572 29.762 -0.000 0.000 1.460 93 H HN -0.352 7.990 8.280 0.104 0.000 0.538 94 L N 1.700 122.987 121.223 0.107 0.000 2.334 94 L HA 0.263 4.632 4.340 0.048 0.000 0.277 94 L C -0.600 176.307 176.870 0.062 0.000 1.075 94 L CA -0.141 54.736 54.840 0.060 0.000 0.804 94 L CB 0.752 42.831 42.059 0.034 0.000 1.174 94 L HN 0.281 8.576 8.230 0.109 0.000 0.438 95 K N 2.410 122.835 120.400 0.041 0.000 2.512 95 K HA 0.265 4.603 4.320 0.029 0.000 0.263 95 K C -1.540 175.071 176.600 0.019 0.000 0.966 95 K CA -1.102 55.203 56.287 0.029 0.000 0.851 95 K CB 1.823 34.339 32.500 0.026 0.000 1.395 95 K HN 0.075 8.346 8.250 0.035 0.000 0.440 96 S N -0.568 115.140 115.700 0.014 0.000 2.590 96 S HA 0.139 4.616 4.470 0.011 0.000 0.282 96 S C 0.449 175.054 174.600 0.008 0.000 1.136 96 S CA -1.058 57.148 58.200 0.010 0.000 1.030 96 S CB 1.110 64.315 63.200 0.009 0.000 1.195 96 S HN 0.122 8.440 8.310 0.013 0.000 0.506 97 K N -0.540 119.864 120.400 0.007 0.000 2.706 97 K HA 0.010 4.334 4.320 0.006 0.000 0.217 97 K C -0.326 176.277 176.600 0.005 0.000 1.019 97 K CA 1.037 57.327 56.287 0.006 0.000 1.181 97 K CB -0.602 31.901 32.500 0.004 0.000 0.940 97 K HN 0.201 8.455 8.250 0.006 0.000 0.491 98 K N -1.263 119.140 120.400 0.005 0.000 2.063 98 K HA -0.191 4.132 4.320 0.004 0.000 0.208 98 K C 0.963 177.566 176.600 0.005 0.000 1.048 98 K CA 0.900 57.189 56.287 0.004 0.000 0.928 98 K CB -0.197 32.305 32.500 0.003 0.000 0.713 98 K HN -0.217 7.898 8.250 0.006 0.139 0.442 99 G N -1.574 107.229 108.800 0.005 0.000 2.544 99 G HA2 -0.097 3.867 3.960 0.007 0.000 0.242 99 G HA3 -0.097 3.867 3.960 0.006 0.000 0.242 99 G C -1.471 173.434 174.900 0.007 0.000 1.247 99 G CA -0.130 44.974 45.100 0.006 0.000 0.840 99 G HN -0.201 8.086 8.290 0.006 0.006 0.578 100 Q N -1.259 118.547 119.800 0.010 0.000 2.451 100 Q HA 0.392 4.736 4.340 0.007 0.000 0.281 100 Q C 1.235 177.243 176.000 0.013 0.000 1.099 100 Q CA -1.556 54.252 55.803 0.010 0.000 0.806 100 Q CB 3.570 32.313 28.738 0.010 0.000 1.419 100 Q HN 0.113 8.390 8.270 0.012 0.000 0.427 101 S N 3.091 118.798 115.700 0.011 0.000 2.419 101 S HA -0.258 4.221 4.470 0.015 0.000 0.235 101 S C 1.410 176.029 174.600 0.031 0.000 1.019 101 S CA 3.514 61.723 58.200 0.015 0.000 0.982 101 S CB -0.142 63.063 63.200 0.008 0.000 0.789 101 S HN 0.576 8.890 8.310 0.007 0.000 0.490 102 T N 2.605 117.178 114.554 0.032 0.000 2.836 102 T HA -0.431 3.962 4.350 0.072 0.000 0.268 102 T C 1.282 176.035 174.700 0.089 0.000 1.080 102 T CA 3.404 65.542 62.100 0.064 0.000 1.128 102 T CB -0.553 68.345 68.868 0.049 0.000 0.839 102 T HN 0.202 8.422 8.240 0.019 0.032 0.507 103 S N 1.073 116.804 115.700 0.052 0.000 2.370 103 S HA -0.306 4.187 4.470 0.037 0.000 0.226 103 S C 1.861 176.483 174.600 0.037 0.000 1.033 103 S CA 3.568 61.790 58.200 0.037 0.000 1.011 103 S CB -0.469 62.742 63.200 0.018 0.000 0.852 103 S HN -0.135 8.034 8.310 0.037 0.163 0.457 104 R N -0.105 120.421 120.500 0.043 0.000 2.081 104 R HA -0.260 4.081 4.340 0.001 0.000 0.235 104 R C 2.783 179.123 176.300 0.066 0.000 1.131 104 R CA 2.548 58.668 56.100 0.033 0.000 0.960 104 R CB -0.629 29.691 30.300 0.033 0.000 0.856 104 R HN 0.305 8.489 8.270 0.042 0.111 0.436 105 H N -0.251 118.817 119.070 -0.003 0.000 2.422 105 H HA -0.220 4.343 4.556 0.012 0.000 0.298 105 H C 1.202 176.543 175.328 0.022 0.000 1.098 105 H CA 2.684 58.739 56.048 0.011 0.000 1.315 105 H CB 0.320 30.091 29.762 0.015 0.000 1.382 105 H HN -0.517 7.780 8.280 0.187 0.095 0.523 106 K N -1.594 118.801 120.400 -0.008 0.000 2.152 106 K HA -0.273 3.998 4.320 -0.082 0.000 0.206 106 K C 1.827 178.387 176.600 -0.066 0.000 1.048 106 K CA 2.922 59.178 56.287 -0.051 0.000 0.933 106 K CB -0.280 32.217 32.500 -0.004 0.000 0.721 106 K HN -0.299 7.840 8.250 0.065 0.149 0.447 107 K N -2.220 118.128 120.400 -0.087 0.000 2.103 107 K HA -0.299 3.914 4.320 -0.179 0.000 0.207 107 K C 2.827 179.307 176.600 -0.200 0.000 1.048 107 K CA 2.925 59.103 56.287 -0.181 0.000 0.930 107 K CB -0.333 32.043 32.500 -0.208 0.000 0.716 107 K HN -0.422 7.665 8.250 -0.060 0.127 0.444 108 L N -0.915 120.246 121.223 -0.104 0.000 2.217 108 L HA -0.202 4.249 4.340 0.186 0.000 0.211 108 L C 1.327 178.307 176.870 0.183 0.000 1.107 108 L CA 2.633 57.508 54.840 0.059 0.000 0.783 108 L CB -0.262 41.764 42.059 -0.057 0.000 0.919 108 L HN -0.689 7.362 8.230 -0.127 0.103 0.442 109 M N -1.948 117.650 119.600 -0.005 0.000 2.374 109 M HA -0.355 4.089 4.480 -0.061 0.000 0.264 109 M C 1.428 177.815 176.300 0.145 0.000 1.067 109 M CA 3.247 58.547 55.300 -0.001 0.000 1.103 109 M CB -0.466 32.096 32.600 -0.065 0.000 1.402 109 M HN -0.860 7.198 8.290 -0.118 0.161 0.444 110 F N -0.771 119.131 119.950 -0.080 0.000 2.184 110 F HA -0.362 4.139 4.527 -0.043 0.000 0.301 110 F C 0.606 176.381 175.800 -0.042 0.000 1.076 110 F CA 1.690 59.660 58.000 -0.050 0.000 1.295 110 F CB -1.430 37.546 39.000 -0.040 0.000 1.026 110 F HN -0.643 7.810 8.300 0.489 0.141 0.494 111 K N -1.019 118.958 120.400 -0.705 0.000 2.103 111 K HA -0.149 3.642 4.320 -0.882 0.000 0.204 111 K C 2.007 178.440 176.600 -0.279 0.000 1.052 111 K CA 2.221 58.077 56.287 -0.718 0.000 0.945 111 K CB -0.039 32.120 32.500 -0.569 0.000 0.722 111 K HN -0.577 7.609 8.250 -0.071 0.021 0.443 112 T N -6.524 107.945 114.554 -0.141 0.000 2.833 112 T HA -0.220 4.084 4.350 -0.076 0.000 0.269 112 T C 0.459 175.115 174.700 -0.073 0.000 1.054 112 T CA 1.468 63.520 62.100 -0.079 0.000 1.135 112 T CB 0.398 69.242 68.868 -0.041 0.000 0.869 112 T HN -0.686 7.395 8.240 -0.093 0.103 0.466 113 E N 0.000 120.156 120.200 -0.073 0.000 2.725 113 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 113 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 113 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 113 E HN 0.000 8.201 8.360 -0.075 0.113 0.440