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 3e8e_1_Q DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 0.000 174.752 174.700 0.087 0.000 1.109 5 T CA 0.000 62.143 62.100 0.071 0.000 1.349 5 T CB 0.000 68.922 68.868 0.090 0.000 0.612 6 T N 0.486 115.095 114.554 0.093 0.000 2.962 6 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 6 T C 1.252 176.039 174.700 0.146 0.000 1.088 6 T CA 1.527 63.685 62.100 0.096 0.000 1.127 6 T CB -0.549 68.361 68.868 0.069 0.000 0.883 6 T HN 0.604 nan 8.240 nan 0.000 0.493 7 Y N 2.015 122.353 120.300 0.064 0.000 2.220 7 Y HA 0.140 4.690 4.550 -0.000 0.000 0.291 7 Y C 2.471 178.447 175.900 0.127 0.000 1.129 7 Y CA 0.747 58.905 58.100 0.098 0.000 1.161 7 Y CB -0.622 37.875 38.460 0.063 0.000 0.997 7 Y HN 0.162 nan 8.280 nan 0.000 0.522 8 A N 0.044 122.900 122.820 0.060 0.000 1.969 8 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 8 A C 1.818 179.371 177.584 -0.051 0.000 1.169 8 A CA 1.853 53.872 52.037 -0.030 0.000 0.635 8 A CB -0.691 18.340 19.000 0.052 0.000 0.810 8 A HN 0.544 nan 8.150 nan 0.000 0.445 9 D N -1.134 119.272 120.400 0.009 0.000 2.178 9 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 9 D C 1.522 177.839 176.300 0.028 0.000 0.974 9 D CA 0.981 54.992 54.000 0.018 0.000 0.841 9 D CB -0.362 40.466 40.800 0.047 0.000 0.953 9 D HN 0.491 nan 8.370 nan 0.000 0.478 10 F N 1.561 121.433 119.950 -0.130 0.000 2.163 10 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 10 F C 2.004 177.695 175.800 -0.182 0.000 1.094 10 F CA 0.725 58.639 58.000 -0.144 0.000 1.290 10 F CB -0.092 38.816 39.000 -0.153 0.000 1.017 10 F HN -0.198 nan 8.300 nan 0.000 0.483 11 I N 0.882 121.235 120.570 -0.361 0.000 2.286 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 11 I C 2.588 178.533 176.117 -0.287 0.000 1.115 11 I CA 1.422 62.480 61.300 -0.403 0.000 1.392 11 I CB -2.212 35.590 38.000 -0.331 0.000 1.065 11 I HN 0.237 nan 8.210 nan 0.000 0.418 12 A N 0.528 123.231 122.820 -0.195 0.000 2.167 12 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 12 A C 1.550 179.053 177.584 -0.135 0.000 1.151 12 A CA 0.684 52.642 52.037 -0.131 0.000 0.735 12 A CB -0.467 18.487 19.000 -0.076 0.000 0.802 12 A HN 0.535 nan 8.150 nan 0.000 0.467 13 S N -1.837 113.750 115.700 -0.188 0.000 2.681 13 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 13 S C 1.170 175.658 174.600 -0.187 0.000 1.209 13 S CA -0.021 58.086 58.200 -0.154 0.000 0.988 13 S CB 1.183 64.315 63.200 -0.114 0.000 1.006 13 S HN 0.449 nan 8.310 nan 0.000 0.558 14 G N -0.638 108.088 108.800 -0.123 0.000 2.920 14 G HA2 0.104 4.064 3.960 -0.000 0.000 0.208 14 G HA3 0.104 4.064 3.960 -0.000 0.000 0.208 14 G C 0.770 175.601 174.900 -0.115 0.000 1.159 14 G CA -0.363 44.674 45.100 -0.106 0.000 0.784 14 G HN 0.658 nan 8.290 nan 0.000 0.535 15 R N 0.485 120.894 120.500 -0.152 0.000 2.816 15 R HA 0.126 4.466 4.340 -0.000 0.000 0.382 15 R C 1.484 177.676 176.300 -0.180 0.000 1.140 15 R CA 0.393 56.439 56.100 -0.090 0.000 1.050 15 R CB 0.312 30.629 30.300 0.029 0.000 1.396 15 R HN 0.301 nan 8.270 nan 0.000 0.583 16 T N -3.477 110.852 114.554 -0.375 0.000 3.081 16 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 16 T C 1.157 175.796 174.700 -0.101 0.000 1.113 16 T CA 0.130 61.995 62.100 -0.390 0.000 1.082 16 T CB 0.429 68.984 68.868 -0.521 0.000 0.939 16 T HN 0.218 nan 8.240 nan 0.000 0.506 17 G N 0.907 109.661 108.800 -0.077 0.000 2.599 17 G HA2 0.388 4.348 3.960 -0.000 0.000 0.264 17 G HA3 0.388 4.348 3.960 -0.000 0.000 0.264 17 G C -0.436 174.469 174.900 0.008 0.000 1.200 17 G CA -1.066 44.017 45.100 -0.029 0.000 0.896 17 G HN 0.529 nan 8.290 nan 0.000 0.536 18 R N 0.195 120.702 120.500 0.011 0.000 2.502 18 R HA 0.069 4.409 4.340 -0.000 0.000 0.292 18 R C 0.019 176.329 176.300 0.016 0.000 0.998 18 R CA 0.223 56.335 56.100 0.020 0.000 1.056 18 R CB 0.181 30.491 30.300 0.017 0.000 0.939 18 R HN 0.442 nan 8.270 nan 0.000 0.411 19 R N 3.152 123.663 120.500 0.019 0.000 2.368 19 R HA 0.245 4.585 4.340 -0.000 0.000 0.302 19 R C -0.369 175.924 176.300 -0.011 0.000 1.002 19 R CA -0.736 55.368 56.100 0.008 0.000 0.929 19 R CB 0.993 31.303 30.300 0.016 0.000 1.073 19 R HN 0.595 nan 8.270 nan 0.000 0.464 20 N N 0.808 119.490 118.700 -0.030 0.000 2.487 20 N HA 0.266 5.006 4.740 -0.000 0.000 0.292 20 N C -0.452 174.966 175.510 -0.154 0.000 1.108 20 N CA -0.351 52.654 53.050 -0.076 0.000 0.956 20 N CB 1.719 40.176 38.487 -0.050 0.000 1.176 20 N HN 0.619 nan 8.380 nan 0.000 0.484 21 A N 1.525 124.187 122.820 -0.264 0.000 2.425 21 A HA 0.116 4.436 4.320 -0.000 0.000 0.242 21 A C 1.688 179.001 177.584 -0.453 0.000 1.077 21 A CA -0.322 51.526 52.037 -0.314 0.000 0.781 21 A CB 0.070 18.888 19.000 -0.303 0.000 1.020 21 A HN 0.642 nan 8.150 nan 0.000 0.494 22 I N 0.203 120.628 120.570 -0.242 0.000 2.264 22 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 22 I C 1.226 177.269 176.117 -0.123 0.000 1.111 22 I CA 2.052 63.266 61.300 -0.143 0.000 1.382 22 I CB -2.144 35.826 38.000 -0.050 0.000 1.060 22 I HN 0.987 nan 8.210 nan 0.000 0.418 23 H N -0.762 118.311 119.070 0.005 0.000 1.455 23 H HA -0.210 4.346 4.556 0.000 0.000 0.090 23 H C 0.496 175.826 175.328 0.003 0.000 1.063 23 H CA 0.239 56.289 56.048 0.004 0.000 1.900 23 H CB -1.410 28.354 29.762 0.004 0.000 2.256 23 H HN 0.361 nan 8.280 nan 0.000 0.961 24 D N 0.000 120.493 120.400 0.155 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 24 D CA 0.000 54.044 54.000 0.074 0.000 0.000 24 D CB 0.000 40.833 40.800 0.054 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000