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 1l3r_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRASIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.759 174.700 0.099 0.000 1.109 5 T CA 0.000 62.153 62.100 0.089 0.000 1.349 5 T CB 0.000 68.945 68.868 0.128 0.000 0.612 6 T N 0.511 115.127 114.554 0.103 0.000 2.746 6 T HA -0.071 4.280 4.350 0.003 0.000 0.267 6 T C 1.418 176.208 174.700 0.151 0.000 1.039 6 T CA 1.999 64.160 62.100 0.102 0.000 1.142 6 T CB -0.710 68.204 68.868 0.077 0.000 0.866 6 T HN 0.664 nan 8.240 nan 0.000 0.444 7 Y N 2.198 122.543 120.300 0.074 0.000 2.165 7 Y HA -0.089 4.462 4.550 0.001 0.000 0.286 7 Y C 2.518 178.497 175.900 0.133 0.000 1.155 7 Y CA 1.094 59.264 58.100 0.117 0.000 1.164 7 Y CB -0.615 37.891 38.460 0.076 0.000 0.978 7 Y HN 0.176 nan 8.280 nan 0.000 0.513 8 A N 0.296 123.140 122.820 0.041 0.000 1.902 8 A HA -0.192 4.130 4.320 0.003 0.000 0.217 8 A C 1.910 179.437 177.584 -0.095 0.000 1.181 8 A CA 1.974 53.970 52.037 -0.069 0.000 0.623 8 A CB -0.800 18.234 19.000 0.057 0.000 0.818 8 A HN 0.591 nan 8.150 nan 0.000 0.443 9 D N -1.122 119.271 120.400 -0.012 0.000 2.117 9 D HA -0.115 4.527 4.640 0.003 0.000 0.198 9 D C 1.636 177.931 176.300 -0.009 0.000 0.982 9 D CA 1.196 55.194 54.000 -0.003 0.000 0.828 9 D CB -0.459 40.363 40.800 0.037 0.000 0.967 9 D HN 0.452 nan 8.370 nan 0.000 0.464 10 F N 1.888 121.760 119.950 -0.130 0.000 2.075 10 F HA -0.172 4.356 4.527 0.002 0.000 0.297 10 F C 2.127 177.817 175.800 -0.183 0.000 1.113 10 F CA 0.961 58.883 58.000 -0.131 0.000 1.218 10 F CB -0.282 38.651 39.000 -0.111 0.000 0.984 10 F HN -0.177 nan 8.300 nan 0.000 0.472 11 I N 0.796 121.109 120.570 -0.427 0.000 2.315 11 I HA -0.271 3.900 4.170 0.003 0.000 0.251 11 I C 2.458 178.354 176.117 -0.368 0.000 1.125 11 I CA 1.564 62.562 61.300 -0.504 0.000 1.392 11 I CB -2.065 35.607 38.000 -0.547 0.000 1.065 11 I HN 0.299 nan 8.210 nan 0.000 0.424 12 A N 0.183 122.842 122.820 -0.270 0.000 2.218 12 A HA 0.046 4.367 4.320 0.003 0.000 0.209 12 A C 1.495 178.971 177.584 -0.179 0.000 1.168 12 A CA 0.447 52.375 52.037 -0.182 0.000 0.804 12 A CB -0.337 18.594 19.000 -0.115 0.000 0.834 12 A HN 0.500 nan 8.150 nan 0.000 0.482 13 S N -1.219 114.335 115.700 -0.244 0.000 2.634 13 S HA 0.428 4.900 4.470 0.003 0.000 0.261 13 S C 1.135 175.612 174.600 -0.204 0.000 1.271 13 S CA 0.100 58.183 58.200 -0.195 0.000 0.985 13 S CB 1.097 64.189 63.200 -0.179 0.000 0.968 13 S HN 0.511 nan 8.310 nan 0.000 0.568 14 G N -0.534 108.187 108.800 -0.133 0.000 2.985 14 G HA2 0.172 4.133 3.960 0.003 0.000 0.209 14 G HA3 0.172 4.133 3.960 0.003 0.000 0.209 14 G C 0.622 175.460 174.900 -0.104 0.000 1.165 14 G CA -0.515 44.520 45.100 -0.108 0.000 0.776 14 G HN 0.677 nan 8.290 nan 0.000 0.541 15 R N 0.441 120.862 120.500 -0.132 0.000 2.834 15 R HA 0.159 4.501 4.340 0.003 0.000 0.362 15 R C 1.270 177.502 176.300 -0.113 0.000 1.147 15 R CA 0.294 56.352 56.100 -0.071 0.000 1.125 15 R CB 0.372 30.683 30.300 0.020 0.000 1.361 15 R HN 0.254 nan 8.270 nan 0.000 0.598 16 T N -3.855 110.545 114.554 -0.257 0.000 3.044 16 T HA 0.143 4.494 4.350 0.003 0.000 0.250 16 T C 1.084 175.753 174.700 -0.052 0.000 1.081 16 T CA 0.041 61.962 62.100 -0.297 0.000 1.040 16 T CB 0.663 69.219 68.868 -0.521 0.000 0.962 16 T HN 0.232 nan 8.240 nan 0.000 0.506 17 G N 0.980 109.754 108.800 -0.042 0.000 2.537 17 G HA2 0.531 4.493 3.960 0.003 0.000 0.297 17 G HA3 0.531 4.493 3.960 0.003 0.000 0.297 17 G C -0.539 174.375 174.900 0.025 0.000 1.310 17 G CA -1.318 43.779 45.100 -0.005 0.000 1.027 17 G HN 0.409 nan 8.290 nan 0.000 0.505 18 R N -0.208 120.306 120.500 0.024 0.000 2.538 18 R HA 0.114 4.456 4.340 0.003 0.000 0.282 18 R C -0.108 176.209 176.300 0.029 0.000 1.009 18 R CA 0.468 56.586 56.100 0.030 0.000 1.063 18 R CB 0.423 30.737 30.300 0.023 0.000 0.945 18 R HN 0.351 nan 8.270 nan 0.000 0.414 19 R N 1.625 122.147 120.500 0.036 0.000 2.294 19 R HA 0.329 4.670 4.340 0.003 0.000 0.319 19 R C -0.289 176.029 176.300 0.031 0.000 0.984 19 R CA -0.449 55.672 56.100 0.034 0.000 0.861 19 R CB 1.792 32.118 30.300 0.043 0.000 1.104 19 R HN 0.619 nan 8.270 nan 0.000 0.451 20 A N 2.275 125.112 122.820 0.029 0.000 2.351 20 A HA 0.324 4.645 4.320 0.003 0.000 0.257 20 A C -0.040 177.568 177.584 0.040 0.000 1.087 20 A CA -0.340 51.718 52.037 0.034 0.000 0.798 20 A CB 0.638 19.660 19.000 0.036 0.000 1.033 20 A HN 0.683 nan 8.150 nan 0.000 0.488 21 S N -0.192 115.539 115.700 0.051 0.000 2.592 21 S HA 0.458 4.929 4.470 0.003 0.000 0.271 21 S C 0.171 174.826 174.600 0.091 0.000 1.326 21 S CA -0.161 58.075 58.200 0.061 0.000 1.024 21 S CB 0.392 63.629 63.200 0.061 0.000 0.921 21 S HN 0.722 nan 8.310 nan 0.000 0.527 22 I N -0.287 120.327 120.570 0.072 0.000 2.982 22 I HA 0.740 4.912 4.170 0.003 0.000 0.312 22 I C 0.096 176.269 176.117 0.094 0.000 1.041 22 I CA -0.530 60.790 61.300 0.034 0.000 1.053 22 I CB 1.351 39.325 38.000 -0.043 0.000 1.248 22 I HN 0.817 nan 8.210 nan 0.000 0.471 23 H N -1.149 117.923 119.070 0.004 0.000 3.054 23 H HA 0.512 5.070 4.556 0.002 0.000 0.271 23 H C -1.308 174.022 175.328 0.003 0.000 1.551 23 H CA -0.778 55.272 56.048 0.003 0.000 1.196 23 H CB -0.198 29.566 29.762 0.003 0.000 1.867 23 H HN 0.546 nan 8.280 nan 0.000 0.637 24 D N 0.000 120.472 120.400 0.120 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.029 54.000 0.049 0.000 0.000 24 D CB 0.000 40.853 40.800 0.089 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000