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 1pp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGAGHVPEYF VGIGTPISFY G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.125 3.960 0.275 0.000 0.244 1 G C 0.000 174.945 174.900 0.074 0.000 0.946 1 G CA 0.000 45.201 45.100 0.168 0.000 0.502 2 G N -0.374 108.479 108.800 0.089 0.000 2.792 2 G HA2 0.139 4.124 3.960 0.041 0.000 0.201 2 G HA3 0.139 4.125 3.960 0.044 0.000 0.201 2 G C -1.753 173.201 174.900 0.090 0.000 1.570 2 G CA 1.058 46.195 45.100 0.062 0.000 0.671 2 G HN 0.287 8.574 8.290 0.117 0.073 1.060 3 A N 1.255 124.111 122.820 0.060 0.000 2.758 3 A HA 0.349 4.719 4.320 0.084 0.000 0.223 3 A C -0.288 177.230 177.584 -0.110 0.000 0.877 3 A CA -0.541 51.505 52.037 0.016 0.000 1.152 3 A CB 0.409 19.396 19.000 -0.021 0.000 1.239 3 A HN -0.582 7.585 8.150 0.028 0.000 0.470 4 G N -0.161 108.611 108.800 -0.045 0.000 2.504 4 G HA2 0.195 3.839 3.960 -0.526 0.000 0.257 4 G HA3 0.195 4.184 3.960 -0.074 -0.074 0.257 4 G C -0.572 174.128 174.900 -0.335 0.000 1.451 4 G CA -0.380 44.569 45.100 -0.253 0.000 1.059 4 G HN -0.087 8.176 8.290 0.133 0.107 0.550 5 H N -1.996 117.131 119.070 0.095 0.000 2.501 5 H HA 0.139 4.607 4.556 -0.146 0.000 0.281 5 H C 0.578 175.983 175.328 0.129 0.000 0.988 5 H CA 0.759 56.809 56.048 0.003 0.000 1.232 5 H CB 2.102 31.859 29.762 -0.008 0.000 1.455 5 H HN -0.046 8.125 8.280 -0.015 0.099 0.501 6 V N -1.318 118.820 119.914 0.372 0.000 2.607 6 V HA 0.431 4.754 4.120 0.339 0.000 0.289 6 V C -2.370 174.043 176.094 0.531 0.000 1.053 6 V CA -2.795 59.738 62.300 0.387 0.000 0.996 6 V CB 0.376 32.376 31.823 0.296 0.000 0.995 6 V HN -0.243 8.157 8.190 0.350 0.000 0.476 7 P HA 0.144 4.714 4.420 -0.007 -0.154 0.281 7 P C -0.508 176.899 177.300 0.178 0.000 1.252 7 P CA -0.599 62.642 63.100 0.235 0.000 0.778 7 P CB 0.497 32.252 31.700 0.092 0.000 0.895 8 E N 2.342 122.553 120.200 0.018 0.000 2.311 8 E HA -0.075 4.312 4.350 0.062 0.000 0.198 8 E C -0.907 175.249 176.600 -0.740 0.000 1.115 8 E CA -0.296 56.001 56.400 -0.171 0.000 1.140 8 E CB -0.408 29.216 29.700 -0.126 0.000 1.204 8 E HN 0.181 8.464 8.360 -0.128 0.000 0.446 9 Y N -0.681 119.313 120.300 -0.510 0.000 2.636 9 Y HA -0.065 4.069 4.550 -0.694 0.000 0.341 9 Y C -0.628 175.077 175.900 -0.325 0.000 1.169 9 Y CA -1.017 56.781 58.100 -0.504 0.000 1.498 9 Y CB -1.706 36.589 38.460 -0.275 0.000 1.362 9 Y HN -0.265 8.082 8.280 0.273 0.097 0.494 10 F N -0.086 119.879 119.950 0.024 0.000 2.752 10 F HA 0.199 4.749 4.527 0.038 0.000 0.310 10 F C -0.760 175.039 175.800 -0.003 0.000 1.097 10 F CA -0.839 57.169 58.000 0.014 0.000 1.238 10 F CB 0.639 39.630 39.000 -0.014 0.000 1.061 10 F HN -0.195 7.114 8.300 -1.653 0.000 0.591 11 V N 1.579 121.632 119.914 0.232 0.000 2.997 11 V HA 0.087 4.334 4.120 0.212 0.000 0.311 11 V C 1.026 177.151 176.094 0.051 0.000 1.066 11 V CA -0.225 62.180 62.300 0.176 0.000 1.039 11 V CB 1.179 33.106 31.823 0.173 0.000 1.081 11 V HN -0.621 7.461 8.190 -0.179 0.000 0.467 12 G N 1.727 110.556 108.800 0.048 0.000 2.411 12 G HA2 0.106 4.087 3.960 0.035 0.000 0.213 12 G HA3 0.106 4.084 3.960 0.030 0.000 0.213 12 G C 0.256 175.161 174.900 0.009 0.000 1.166 12 G CA 0.627 45.745 45.100 0.029 0.000 0.802 12 G HN 0.080 8.405 8.290 0.057 0.000 0.533 13 I N -2.104 118.466 120.570 0.000 0.000 2.616 13 I HA -0.011 4.154 4.170 -0.007 0.000 0.173 13 I C -0.528 175.564 176.117 -0.042 0.000 1.406 13 I CA 0.503 61.794 61.300 -0.015 0.000 0.646 13 I CB 0.757 38.749 38.000 -0.013 0.000 1.839 13 I HN -0.733 7.484 8.210 0.011 0.000 1.097 14 G N -2.130 106.637 108.800 -0.055 0.000 4.433 14 G HA2 0.167 4.065 3.960 -0.103 0.000 0.304 14 G HA3 0.167 4.092 3.960 -0.057 0.000 0.304 14 G C -0.887 173.934 174.900 -0.131 0.000 1.254 14 G CA 0.012 45.061 45.100 -0.087 0.000 0.999 14 G HN 0.353 8.618 8.290 -0.043 0.000 0.576 15 T N 1.011 115.474 114.554 -0.151 0.000 2.781 15 T HA 0.020 4.302 4.350 -0.114 0.000 0.252 15 T C -1.343 173.191 174.700 -0.277 0.000 1.039 15 T CA 1.835 63.844 62.100 -0.151 0.000 1.147 15 T CB -0.217 68.607 68.868 -0.074 0.000 0.865 15 T HN -0.323 7.778 8.240 -0.136 0.057 0.423 16 P HA 0.019 4.087 4.420 -0.587 0.000 0.273 16 P C -1.617 175.008 177.300 -1.125 0.000 1.319 16 P CA -0.038 62.597 63.100 -0.776 0.000 0.885 16 P CB -0.697 30.301 31.700 -1.170 0.000 1.015 17 I N 2.249 122.369 120.570 -0.750 0.000 2.979 17 I HA 0.094 3.661 4.170 -1.006 0.000 0.337 17 I C -1.418 174.473 176.117 -0.378 0.000 1.453 17 I CA -0.314 60.619 61.300 -0.612 0.000 0.891 17 I CB 0.455 38.294 38.000 -0.267 0.000 1.887 17 I HN -0.469 7.447 8.210 -0.489 0.000 0.546 18 S N -1.068 114.321 115.700 -0.519 0.000 2.757 18 S HA 0.206 4.529 4.470 -0.244 0.000 0.285 18 S C -2.146 172.117 174.600 -0.563 0.000 1.196 18 S CA -0.825 57.168 58.200 -0.345 0.000 0.856 18 S CB 2.274 65.416 63.200 -0.097 0.000 1.212 18 S HN -0.590 7.270 8.310 -0.750 0.000 0.516 19 F N -2.341 117.658 119.950 0.082 0.000 2.588 19 F HA 0.828 5.560 4.527 0.158 -0.110 0.314 19 F C -0.905 174.960 175.800 0.109 0.000 1.069 19 F CA -1.031 57.034 58.000 0.110 0.000 0.931 19 F CB 4.588 43.630 39.000 0.070 0.000 1.260 19 F HN -0.210 8.308 8.300 0.293 -0.042 0.465 20 Y N 1.902 122.314 120.300 0.186 0.000 2.630 20 Y HA 0.397 4.983 4.550 0.061 0.000 0.337 20 Y C -2.171 173.783 175.900 0.090 0.000 1.051 20 Y CA -1.946 56.215 58.100 0.101 0.000 1.121 20 Y CB 4.380 42.905 38.460 0.109 0.000 1.299 20 Y HN 0.927 9.381 8.280 0.450 0.096 0.498 21 G N 0.000 108.420 108.800 -0.633 0.000 5.446 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.884 3.960 -0.127 0.000 0.244 21 G CA 0.000 44.968 45.100 -0.220 0.000 0.502 21 G HN 0.000 7.181 8.290 -1.848 0.000 0.925