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 2oop_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPAKPEYPGE DASPEELSRY YASLRHYLNL VTRQRY 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 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 1 Y C 0.000 175.857 175.900 -0.071 0.000 1.272 1 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 1 Y CB 0.000 38.409 38.460 -0.084 0.000 1.050 2 P HA 0.078 4.513 4.420 0.024 0.000 0.274 2 P C -0.997 176.287 177.300 -0.027 0.000 1.291 2 P CA -0.165 62.954 63.100 0.032 0.000 0.815 2 P CB -0.292 31.442 31.700 0.056 0.000 0.897 3 A N 3.660 126.442 122.820 -0.064 0.000 1.900 3 A HA -0.347 3.926 4.320 -0.077 0.000 0.251 3 A C -1.341 176.051 177.584 -0.319 0.000 1.334 3 A CA 0.964 52.936 52.037 -0.109 0.000 0.728 3 A CB -0.823 18.148 19.000 -0.048 0.000 1.197 3 A HN 0.220 8.351 8.150 -0.031 0.000 0.278 4 K N 1.535 121.752 120.400 -0.305 0.000 2.724 4 K HA 0.420 4.299 4.320 -0.735 0.000 0.198 4 K C -1.828 174.684 176.600 -0.147 0.000 1.099 4 K CA -2.804 53.231 56.287 -0.420 0.000 1.025 4 K CB -0.247 32.057 32.500 -0.327 0.000 1.509 4 K HN 0.285 8.441 8.250 -0.157 0.000 0.564 5 P HA 0.233 4.662 4.420 0.016 0.000 0.272 5 P C -1.438 175.912 177.300 0.083 0.000 1.240 5 P CA -0.469 62.651 63.100 0.033 0.000 0.791 5 P CB 0.788 32.548 31.700 0.100 0.000 0.978 6 E N 0.252 120.507 120.200 0.092 0.000 2.343 6 E HA -0.019 4.402 4.350 0.117 0.000 0.269 6 E C -0.084 176.623 176.600 0.178 0.000 1.047 6 E CA -0.490 55.977 56.400 0.111 0.000 0.874 6 E CB 1.073 30.805 29.700 0.054 0.000 1.033 6 E HN -0.002 8.399 8.360 0.068 0.000 0.409 7 Y N 6.507 126.832 120.300 0.042 0.000 2.411 7 Y HA 0.016 4.648 4.550 0.138 0.000 0.333 7 Y C -0.790 175.052 175.900 -0.097 0.000 1.186 7 Y CA -1.810 56.299 58.100 0.015 0.000 1.381 7 Y CB -0.136 38.311 38.460 -0.022 0.000 1.273 7 Y HN 0.421 8.866 8.280 0.274 0.000 0.546 8 P HA -0.071 4.155 4.420 -0.323 0.000 0.214 8 P C -1.347 175.779 177.300 -0.290 0.000 1.162 8 P CA 0.374 63.174 63.100 -0.500 0.000 0.874 8 P CB 1.339 32.642 31.700 -0.662 0.000 0.784 9 G N -1.403 107.179 108.800 -0.363 0.000 2.378 9 G HA2 -0.154 4.024 3.960 0.363 0.000 0.198 9 G HA3 -0.154 3.832 3.960 0.044 0.000 0.198 9 G C -0.518 174.383 174.900 0.001 0.000 1.223 9 G CA -0.495 44.627 45.100 0.036 0.000 1.088 9 G HN -0.393 7.299 8.290 -0.996 0.000 0.530 10 E N 1.421 121.651 120.200 0.049 0.000 2.394 10 E HA 0.145 4.523 4.350 0.047 0.000 0.191 10 E C -0.624 175.974 176.600 -0.004 0.000 1.044 10 E CA -0.292 56.131 56.400 0.039 0.000 0.939 10 E CB 0.024 29.763 29.700 0.065 0.000 1.089 10 E HN 0.264 8.659 8.360 0.060 0.000 0.456 11 D N -0.957 119.417 120.400 -0.044 0.000 2.085 11 D HA -0.102 4.518 4.640 -0.034 0.000 0.199 11 D C 0.170 176.433 176.300 -0.060 0.000 0.981 11 D CA 0.846 54.814 54.000 -0.055 0.000 0.834 11 D CB -0.276 40.477 40.800 -0.078 0.000 0.992 11 D HN -0.233 8.001 8.370 -0.073 0.092 0.457 12 A N 0.118 122.882 122.820 -0.094 0.000 2.366 12 A HA -0.067 4.213 4.320 -0.067 0.000 0.250 12 A C -0.064 177.499 177.584 -0.036 0.000 1.099 12 A CA -0.302 51.687 52.037 -0.080 0.000 0.794 12 A CB 0.911 19.833 19.000 -0.131 0.000 1.056 12 A HN -0.135 7.933 8.150 -0.136 0.000 0.499 13 S N -0.815 114.874 115.700 -0.018 0.000 2.576 13 S HA 0.030 4.504 4.470 0.006 0.000 0.272 13 S C 0.249 174.865 174.600 0.026 0.000 1.352 13 S CA -0.669 57.535 58.200 0.006 0.000 1.021 13 S CB 0.340 63.545 63.200 0.009 0.000 0.887 13 S HN 0.293 8.588 8.310 -0.025 0.000 0.542 14 P HA -0.068 4.398 4.420 0.077 0.000 0.223 14 P C 0.232 177.574 177.300 0.071 0.000 1.151 14 P CA 2.194 65.330 63.100 0.060 0.000 0.787 14 P CB 0.409 32.139 31.700 0.050 0.000 0.788 15 E N -1.721 118.512 120.200 0.055 0.000 2.099 15 E HA -0.092 4.297 4.350 0.064 0.000 0.191 15 E C 2.306 178.949 176.600 0.071 0.000 0.962 15 E CA 2.324 58.759 56.400 0.058 0.000 0.826 15 E CB -0.047 29.677 29.700 0.040 0.000 0.788 15 E HN 0.158 8.508 8.360 0.042 0.035 0.461 16 E N -0.288 119.946 120.200 0.055 0.000 2.038 16 E HA -0.286 4.102 4.350 0.062 0.000 0.195 16 E C 2.432 179.086 176.600 0.090 0.000 1.000 16 E CA 3.205 59.639 56.400 0.057 0.000 0.803 16 E CB -0.310 29.404 29.700 0.024 0.000 0.750 16 E HN 0.088 8.472 8.360 0.041 0.000 0.448 17 L N -2.662 118.603 121.223 0.069 0.000 2.083 17 L HA -0.267 4.104 4.340 0.051 0.000 0.209 17 L C 1.778 178.812 176.870 0.273 0.000 1.083 17 L CA 3.779 58.673 54.840 0.091 0.000 0.752 17 L CB -0.767 41.279 42.059 -0.021 0.000 0.899 17 L HN -0.174 8.081 8.230 0.042 0.000 0.433 18 S N -0.079 115.766 115.700 0.241 0.000 2.370 18 S HA -0.419 4.285 4.470 0.389 0.000 0.226 18 S C 1.971 176.712 174.600 0.235 0.000 1.033 18 S CA 3.597 61.955 58.200 0.262 0.000 1.011 18 S CB -0.312 62.973 63.200 0.141 0.000 0.852 18 S HN -0.132 8.184 8.310 0.166 0.094 0.457 19 R N 0.739 121.346 120.500 0.178 0.000 2.070 19 R HA -0.364 4.043 4.340 0.111 0.000 0.233 19 R C 2.365 178.774 176.300 0.182 0.000 1.137 19 R CA 3.302 59.489 56.100 0.146 0.000 0.945 19 R CB 0.045 30.410 30.300 0.110 0.000 0.845 19 R HN -0.102 8.260 8.270 0.154 0.000 0.430 20 Y N 1.331 121.691 120.300 0.100 0.000 2.151 20 Y HA -0.458 4.137 4.550 0.075 0.000 0.284 20 Y C 2.064 178.065 175.900 0.168 0.000 1.166 20 Y CA 3.160 61.312 58.100 0.087 0.000 1.163 20 Y CB -0.338 38.124 38.460 0.004 0.000 0.974 20 Y HN -0.337 8.127 8.280 0.306 0.000 0.511 21 Y N -0.570 119.793 120.300 0.105 0.000 2.181 21 Y HA -0.626 4.042 4.550 0.196 0.000 0.284 21 Y C 1.422 177.309 175.900 -0.022 0.000 1.179 21 Y CA 2.809 60.980 58.100 0.118 0.000 1.179 21 Y CB -0.715 37.890 38.460 0.242 0.000 0.973 21 Y HN 0.336 8.924 8.280 0.522 0.004 0.519 22 A N -2.647 120.286 122.820 0.188 0.000 1.892 22 A HA -0.469 3.923 4.320 0.119 0.000 0.218 22 A C 2.266 179.893 177.584 0.070 0.000 1.188 22 A CA 3.323 55.421 52.037 0.101 0.000 0.631 22 A CB -1.348 17.683 19.000 0.052 0.000 0.822 22 A HN -0.069 8.066 8.150 0.184 0.126 0.447 23 S N -1.344 114.331 115.700 -0.042 0.000 2.383 23 S HA -0.297 4.237 4.470 0.106 0.000 0.229 23 S C 1.964 176.550 174.600 -0.024 0.000 1.030 23 S CA 3.431 61.605 58.200 -0.044 0.000 1.002 23 S CB -0.521 62.561 63.200 -0.196 0.000 0.829 23 S HN -0.257 7.877 8.310 -0.127 0.100 0.467 24 L N 1.776 122.927 121.223 -0.121 0.000 2.005 24 L HA -0.257 4.160 4.340 0.128 0.000 0.207 24 L C 2.169 179.146 176.870 0.180 0.000 1.072 24 L CA 2.956 57.830 54.840 0.056 0.000 0.744 24 L CB -0.838 41.212 42.059 -0.015 0.000 0.895 24 L HN -0.839 7.119 8.230 -0.283 0.103 0.433 25 R N -1.631 118.978 120.500 0.181 0.000 2.081 25 R HA -0.457 3.926 4.340 0.071 0.000 0.235 25 R C 2.006 178.345 176.300 0.065 0.000 1.131 25 R CA 3.760 59.934 56.100 0.123 0.000 0.960 25 R CB -0.149 30.244 30.300 0.156 0.000 0.856 25 R HN 0.450 8.748 8.270 0.229 0.109 0.436 26 H N 0.570 119.639 119.070 -0.001 0.000 2.319 26 H HA -0.316 4.222 4.556 -0.029 0.000 0.297 26 H C 1.815 177.131 175.328 -0.021 0.000 1.097 26 H CA 3.155 59.196 56.048 -0.012 0.000 1.285 26 H CB -0.233 29.534 29.762 0.009 0.000 1.368 26 H HN 0.369 8.658 8.280 0.210 0.116 0.495 27 Y N -0.165 120.056 120.300 -0.132 0.000 2.040 27 Y HA -0.517 3.862 4.550 -0.285 0.000 0.275 27 Y C 1.719 177.563 175.900 -0.094 0.000 1.171 27 Y CA 2.796 60.793 58.100 -0.170 0.000 1.123 27 Y CB -0.715 37.682 38.460 -0.104 0.000 0.963 27 Y HN -0.664 7.691 8.280 0.124 0.000 0.493 28 L N -2.023 118.509 121.223 -1.151 0.000 2.046 28 L HA -0.440 3.128 4.340 -1.285 0.000 0.208 28 L C 1.963 178.598 176.870 -0.392 0.000 1.077 28 L CA 3.131 57.394 54.840 -0.962 0.000 0.747 28 L CB -0.722 40.928 42.059 -0.682 0.000 0.896 28 L HN -0.655 7.059 8.230 -0.860 0.000 0.432 29 N N -2.391 116.188 118.700 -0.201 0.000 2.519 29 N HA -0.239 4.456 4.740 -0.075 0.000 0.186 29 N C 1.111 176.607 175.510 -0.023 0.000 1.062 29 N CA 2.438 55.453 53.050 -0.058 0.000 0.910 29 N CB -0.002 38.510 38.487 0.042 0.000 0.958 29 N HN 0.161 8.322 8.380 -0.184 0.108 0.445 30 L N -2.960 118.219 121.223 -0.073 0.000 2.354 30 L HA -0.072 4.268 4.340 0.001 0.000 0.212 30 L C 1.030 177.866 176.870 -0.058 0.000 1.091 30 L CA 1.546 56.354 54.840 -0.053 0.000 0.828 30 L CB 0.566 42.556 42.059 -0.116 0.000 0.973 30 L HN -0.583 7.371 8.230 -0.153 0.184 0.461 31 V N -1.486 118.361 119.914 -0.112 0.000 2.951 31 V HA -0.179 3.914 4.120 -0.043 0.000 0.255 31 V C 0.930 176.976 176.094 -0.080 0.000 1.088 31 V CA 2.338 64.584 62.300 -0.090 0.000 1.109 31 V CB 0.657 32.402 31.823 -0.130 0.000 0.724 31 V HN -0.488 7.458 8.190 -0.202 0.123 0.471 32 T N -1.761 112.739 114.554 -0.090 0.000 3.496 32 T HA -0.173 4.140 4.350 -0.061 0.000 0.253 32 T C 0.319 174.999 174.700 -0.034 0.000 1.134 32 T CA 1.588 63.650 62.100 -0.062 0.000 0.993 32 T CB -0.640 68.188 68.868 -0.067 0.000 1.018 32 T HN -0.183 7.987 8.240 -0.117 0.000 0.571 33 R N 0.329 120.814 120.500 -0.024 0.000 2.548 33 R HA 0.212 4.547 4.340 -0.008 0.000 0.449 33 R C -1.143 175.159 176.300 0.002 0.000 0.928 33 R CA -0.955 55.140 56.100 -0.008 0.000 1.107 33 R CB 0.672 30.972 30.300 -0.000 0.000 1.557 33 R HN -0.761 7.331 8.270 -0.031 0.159 0.584 34 Q N 0.329 120.129 119.800 -0.001 0.000 2.342 34 Q HA -0.223 4.128 4.340 0.019 0.000 0.330 34 Q C -0.240 175.777 176.000 0.028 0.000 1.117 34 Q CA 1.175 56.986 55.803 0.014 0.000 1.010 34 Q CB 0.416 29.159 28.738 0.008 0.000 1.204 34 Q HN -0.563 7.699 8.270 -0.012 0.000 0.400 35 R N 0.652 121.186 120.500 0.055 0.000 2.771 35 R HA 0.462 4.833 4.340 0.052 0.000 0.274 35 R C -1.593 174.807 176.300 0.167 0.000 0.987 35 R CA -0.888 55.262 56.100 0.085 0.000 0.908 35 R CB 0.959 31.313 30.300 0.090 0.000 1.213 35 R HN 0.628 8.934 8.270 0.060 0.000 0.468 36 Y N 0.000 120.301 120.300 0.001 0.000 2.660 36 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 36 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 36 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 36 Y HN 0.000 8.320 8.280 0.067 0.000 0.758