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 1qrj_20_A DATA FIRST_RESID 1 DATA SEQUENCE HHHHHSSGHI EGRHM 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 1 H HA 0.000 4.661 4.556 0.175 0.000 0.296 1 H C 0.000 175.414 175.328 0.143 0.000 0.993 1 H CA 0.000 56.109 56.048 0.103 0.000 1.023 1 H CB 0.000 29.775 29.762 0.021 0.000 1.292 2 H N -0.558 118.611 119.070 0.165 0.000 2.274 2 H HA 0.089 4.694 4.556 0.081 0.000 0.271 2 H C 1.385 176.812 175.328 0.165 0.000 0.945 2 H CA -0.087 56.023 56.048 0.104 0.000 1.200 2 H CB 0.656 30.444 29.762 0.044 0.000 1.456 2 H HN 0.165 8.580 8.280 0.226 0.000 0.536 3 H N -0.707 117.955 119.070 -0.680 0.000 4.884 3 H HA -0.351 3.888 4.556 -0.527 0.000 0.061 3 H C -0.438 174.748 175.328 -0.236 0.000 0.590 3 H CA 1.546 57.344 56.048 -0.417 0.000 0.961 3 H CB -1.030 28.625 29.762 -0.178 0.000 0.443 3 H HN 0.099 7.462 8.280 -1.528 0.000 0.794 4 H N -0.543 118.469 119.070 -0.097 0.000 3.025 4 H HA -0.229 4.287 4.556 -0.065 0.000 0.365 4 H C -0.409 174.852 175.328 -0.111 0.000 1.204 4 H CA 0.930 56.944 56.048 -0.056 0.000 1.406 4 H CB 0.970 30.760 29.762 0.047 0.000 1.355 4 H HN 0.053 8.402 8.280 0.225 0.066 0.610 5 H N -0.057 118.987 119.070 -0.044 0.000 1.837 5 H HA 0.145 4.748 4.556 0.078 0.000 0.168 5 H C 0.164 175.444 175.328 -0.080 0.000 0.966 5 H CA 0.219 56.252 56.048 -0.025 0.000 1.037 5 H CB 2.084 31.816 29.762 -0.050 0.000 1.008 5 H HN 0.270 8.418 8.280 -0.221 0.000 0.340 6 S N -0.846 114.827 115.700 -0.044 0.000 3.657 6 S HA -0.127 4.265 4.470 -0.130 0.000 0.793 6 S C -1.276 173.317 174.600 -0.012 0.000 1.375 6 S CA 0.498 58.653 58.200 -0.076 0.000 1.212 6 S CB 0.488 63.649 63.200 -0.065 0.000 0.468 6 S HN -0.285 7.955 8.310 -0.117 0.000 0.550 7 S N -0.239 115.451 115.700 -0.017 0.000 2.718 7 S HA 0.760 5.227 4.470 -0.004 0.000 0.300 7 S C -0.785 173.828 174.600 0.021 0.000 1.117 7 S CA -0.042 58.157 58.200 -0.002 0.000 1.002 7 S CB 1.234 64.428 63.200 -0.010 0.000 1.092 7 S HN 0.383 8.677 8.310 -0.026 0.000 0.542 8 G N 0.589 109.414 108.800 0.042 0.000 2.495 8 G HA2 0.249 4.246 3.960 0.063 0.000 0.294 8 G HA3 0.249 4.239 3.960 0.051 0.000 0.294 8 G C -2.613 172.372 174.900 0.141 0.000 1.397 8 G CA -0.085 45.055 45.100 0.067 0.000 0.790 8 G HN 0.529 8.846 8.290 0.045 0.000 0.486 9 H N -2.018 117.046 119.070 -0.009 0.000 2.990 9 H HA 0.290 4.838 4.556 -0.013 0.000 0.336 9 H C -1.937 173.385 175.328 -0.011 0.000 1.306 9 H CA -0.034 56.008 56.048 -0.011 0.000 1.118 9 H CB 2.003 31.757 29.762 -0.012 0.000 1.856 9 H HN -0.085 8.267 8.280 0.119 0.000 0.538 10 I N 1.073 121.404 120.570 -0.400 0.000 2.842 10 I HA 0.043 4.161 4.170 -0.088 0.000 0.296 10 I C -0.827 175.122 176.117 -0.280 0.000 1.538 10 I CA -0.112 61.056 61.300 -0.220 0.000 0.994 10 I CB 2.334 40.246 38.000 -0.147 0.000 1.372 10 I HN 0.344 7.870 8.210 -1.141 0.000 0.478 11 E N 5.149 125.272 120.200 -0.129 0.000 2.006 11 E HA -0.048 4.257 4.350 -0.075 0.000 0.192 11 E C -0.978 175.552 176.600 -0.118 0.000 0.993 11 E CA 0.661 57.004 56.400 -0.095 0.000 0.808 11 E CB 0.120 29.787 29.700 -0.055 0.000 0.764 11 E HN 0.562 8.870 8.360 -0.086 0.000 0.449 12 G N -2.530 106.197 108.800 -0.121 0.000 2.486 12 G HA2 -0.177 3.710 3.960 -0.121 0.000 0.220 12 G HA3 -0.177 3.721 3.960 -0.103 0.000 0.220 12 G C -1.604 173.203 174.900 -0.154 0.000 1.313 12 G CA -0.600 44.427 45.100 -0.121 0.000 1.187 12 G HN -0.187 8.031 8.290 -0.120 0.000 0.599 13 R N 5.142 125.509 120.500 -0.221 0.000 3.107 13 R HA 0.060 4.185 4.340 -0.358 0.000 0.251 13 R C -0.757 175.138 176.300 -0.675 0.000 1.818 13 R CA -0.634 55.192 56.100 -0.456 0.000 1.228 13 R CB 0.433 30.434 30.300 -0.498 0.000 1.459 13 R HN 0.358 8.518 8.270 -0.183 0.000 0.520 14 H N 0.941 120.000 119.070 -0.018 0.000 2.484 14 H HA -0.293 4.253 4.556 -0.016 0.000 0.321 14 H C -1.940 173.377 175.328 -0.018 0.000 1.065 14 H CA 1.310 57.348 56.048 -0.016 0.000 1.118 14 H CB -1.069 28.686 29.762 -0.012 0.000 1.511 14 H HN 0.331 8.542 8.280 -0.115 0.000 0.403 15 M N 0.000 119.626 119.600 0.043 0.000 2.572 15 M HA 0.000 4.511 4.480 0.052 0.000 0.227 15 M CA 0.000 55.321 55.300 0.035 0.000 0.988 15 M CB 0.000 32.638 32.600 0.063 0.000 1.302 15 M HN 0.000 8.282 8.290 -0.022 -0.005 0.411