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 2eij_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.766 118.321 114.554 0.002 0.000 2.856 2 T HA 0.957 5.307 4.350 -0.000 0.000 0.283 2 T C -0.630 174.071 174.700 0.002 0.000 1.008 2 T CA -0.132 61.969 62.100 0.002 0.000 0.997 2 T CB 1.924 70.793 68.868 0.001 0.000 0.992 2 T HN 1.016 nan 8.240 nan 0.000 0.454 3 A N 2.458 125.279 122.820 0.002 0.000 2.566 3 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 3 A C -0.509 177.076 177.584 0.002 0.000 1.112 3 A CA -1.176 50.862 52.037 0.002 0.000 0.707 3 A CB 1.325 20.326 19.000 0.002 0.000 1.302 3 A HN 0.893 nan 8.150 nan 0.000 0.409 4 K N 0.561 120.962 120.400 0.002 0.000 2.138 4 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 4 K C -2.287 174.314 176.600 0.001 0.000 1.015 4 K CA -1.224 55.064 56.287 0.001 0.000 0.917 4 K CB -0.083 32.418 32.500 0.001 0.000 1.021 4 K HN 0.467 nan 8.250 nan 0.000 0.485 5 P HA 0.020 nan 4.420 nan 0.000 0.269 5 P C -1.064 176.237 177.300 0.001 0.000 1.215 5 P CA -0.269 62.831 63.100 0.001 0.000 0.780 5 P CB 0.437 32.137 31.700 0.000 0.000 0.898 6 A N 2.428 125.249 122.820 0.001 0.000 2.567 6 A HA -0.063 4.257 4.320 -0.000 0.000 0.240 6 A C 1.322 178.907 177.584 0.001 0.000 1.053 6 A CA 0.375 52.413 52.037 0.001 0.000 0.755 6 A CB -0.151 18.850 19.000 0.001 0.000 0.978 6 A HN 0.570 nan 8.150 nan 0.000 0.507 7 K N 0.397 120.798 120.400 0.002 0.000 2.167 7 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 7 K C 0.324 176.924 176.600 0.001 0.000 1.052 7 K CA 1.631 57.919 56.287 0.002 0.000 0.956 7 K CB 0.079 32.580 32.500 0.002 0.000 0.735 7 K HN 0.904 nan 8.250 nan 0.000 0.451 8 T N 0.127 114.682 114.554 0.002 0.000 3.305 8 T HA 0.316 4.666 4.350 -0.000 0.000 0.348 8 T C -2.768 171.932 174.700 0.001 0.000 1.394 8 T CA -1.823 60.278 62.100 0.001 0.000 1.549 8 T CB 0.960 69.829 68.868 0.002 0.000 0.962 8 T HN -0.191 nan 8.240 nan 0.000 0.609 9 P HA 0.160 nan 4.420 nan 0.000 0.263 9 P C -0.233 177.066 177.300 -0.001 0.000 1.175 9 P CA 0.191 63.291 63.100 -0.001 0.000 0.761 9 P CB 0.319 32.018 31.700 -0.001 0.000 0.794 10 T N 1.724 116.277 114.554 -0.002 0.000 2.853 10 T HA 0.316 4.666 4.350 -0.000 0.000 0.317 10 T C 0.357 175.054 174.700 -0.006 0.000 1.059 10 T CA -0.652 61.446 62.100 -0.003 0.000 0.954 10 T CB 0.066 68.933 68.868 -0.002 0.000 0.994 10 T HN 0.447 nan 8.240 nan 0.000 0.479 11 S N 3.759 119.455 115.700 -0.007 0.000 2.589 11 S HA 0.182 4.652 4.470 -0.000 0.000 0.265 11 S C -1.684 172.908 174.600 -0.013 0.000 1.342 11 S CA -1.013 57.182 58.200 -0.009 0.000 1.005 11 S CB 0.559 63.754 63.200 -0.008 0.000 0.909 11 S HN 0.228 nan 8.310 nan 0.000 0.555 12 P HA -0.113 nan 4.420 nan 0.000 0.217 12 P C 1.569 178.855 177.300 -0.023 0.000 1.148 12 P CA 1.068 64.156 63.100 -0.020 0.000 0.828 12 P CB 0.087 31.776 31.700 -0.019 0.000 0.783 13 K N 0.195 120.584 120.400 -0.019 0.000 2.026 13 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 13 K C 1.892 178.480 176.600 -0.020 0.000 1.048 13 K CA 1.543 57.819 56.287 -0.019 0.000 0.929 13 K CB -0.358 32.133 32.500 -0.014 0.000 0.713 13 K HN 0.233 nan 8.250 nan 0.000 0.439 14 E N 0.362 120.553 120.200 -0.015 0.000 2.077 14 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 14 E C 2.185 178.774 176.600 -0.017 0.000 0.989 14 E CA 1.063 57.456 56.400 -0.013 0.000 0.800 14 E CB -0.012 29.683 29.700 -0.008 0.000 0.746 14 E HN 0.402 nan 8.360 nan 0.000 0.452 15 Q N 0.221 120.007 119.800 -0.022 0.000 2.119 15 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 15 Q C 2.232 178.202 176.000 -0.050 0.000 0.972 15 Q CA 1.160 56.945 55.803 -0.030 0.000 0.847 15 Q CB -0.125 28.596 28.738 -0.030 0.000 0.903 15 Q HN 0.218 nan 8.270 nan 0.000 0.433 16 A N 0.969 123.757 122.820 -0.053 0.000 1.933 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 16 A C 2.020 179.564 177.584 -0.066 0.000 1.175 16 A CA 1.020 53.013 52.037 -0.073 0.000 0.628 16 A CB -0.536 18.429 19.000 -0.059 0.000 0.814 16 A HN 0.281 nan 8.150 nan 0.000 0.444 17 I N -0.462 120.084 120.570 -0.039 0.000 2.202 17 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 17 I C 2.748 178.856 176.117 -0.016 0.000 1.091 17 I CA 1.169 62.455 61.300 -0.024 0.000 1.368 17 I CB -0.788 37.205 38.000 -0.012 0.000 1.058 17 I HN 0.391 nan 8.210 nan 0.000 0.410 18 G N 1.133 109.926 108.800 -0.013 0.000 2.418 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 18 G C 1.663 176.566 174.900 0.006 0.000 1.158 18 G CA 0.598 45.702 45.100 0.006 0.000 0.771 18 G HN 0.221 nan 8.290 nan 0.000 0.545 19 L N 1.163 122.355 121.223 -0.053 0.000 2.017 19 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 19 L C 2.995 179.768 176.870 -0.162 0.000 1.073 19 L CA 2.393 57.149 54.840 -0.140 0.000 0.745 19 L CB -0.677 41.218 42.059 -0.275 0.000 0.894 19 L HN 0.185 nan 8.230 nan 0.000 0.432 20 S N -1.249 114.371 115.700 -0.132 0.000 2.368 20 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 20 S C 1.975 176.611 174.600 0.061 0.000 1.030 20 S CA 1.408 59.570 58.200 -0.063 0.000 0.999 20 S CB -0.463 62.707 63.200 -0.050 0.000 0.844 20 S HN 0.331 nan 8.310 nan 0.000 0.459 21 V N 1.696 121.646 119.914 0.060 0.000 2.343 21 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 21 V C 2.529 178.720 176.094 0.162 0.000 1.051 21 V CA 2.048 64.403 62.300 0.092 0.000 1.036 21 V CB -1.242 30.619 31.823 0.063 0.000 0.654 21 V HN 0.508 nan 8.190 nan 0.000 0.451 22 T N -0.185 114.486 114.554 0.195 0.000 2.674 22 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 22 T C 1.703 176.646 174.700 0.405 0.000 1.039 22 T CA 1.805 64.081 62.100 0.293 0.000 1.150 22 T CB -0.434 68.591 68.868 0.263 0.000 0.864 22 T HN 0.406 nan 8.240 nan 0.000 0.427 23 F N 0.840 120.822 119.950 0.053 0.000 2.126 23 F HA -0.044 4.483 4.527 0.000 0.000 0.299 23 F C 2.178 178.052 175.800 0.124 0.000 1.096 23 F CA 0.605 58.627 58.000 0.037 0.000 1.255 23 F CB -0.337 38.662 39.000 -0.002 0.000 0.997 23 F HN 0.079 nan 8.300 nan 0.000 0.479 24 L N -0.317 121.085 121.223 0.298 0.000 2.141 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 24 L C 2.596 179.576 176.870 0.183 0.000 1.094 24 L CA 1.393 56.352 54.840 0.199 0.000 0.763 24 L CB -0.807 41.333 42.059 0.136 0.000 0.908 24 L HN 0.178 nan 8.230 nan 0.000 0.437 25 S N -0.709 115.119 115.700 0.212 0.000 2.447 25 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 25 S C 1.719 176.374 174.600 0.091 0.000 1.006 25 S CA 0.868 59.148 58.200 0.134 0.000 0.957 25 S CB -0.493 62.774 63.200 0.113 0.000 0.773 25 S HN 0.276 nan 8.310 nan 0.000 0.507 26 F N 1.297 121.258 119.950 0.020 0.000 2.262 26 F HA 0.411 4.938 4.527 0.000 0.000 0.292 26 F C 2.114 177.920 175.800 0.010 0.000 1.081 26 F CA 0.312 58.309 58.000 -0.006 0.000 1.355 26 F CB -0.322 38.639 39.000 -0.064 0.000 1.069 26 F HN 0.122 nan 8.300 nan 0.000 0.506 27 L N -0.646 120.716 121.223 0.231 0.000 2.131 27 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 27 L C 2.228 179.181 176.870 0.137 0.000 1.087 27 L CA 0.824 55.756 54.840 0.153 0.000 0.767 27 L CB -0.670 41.468 42.059 0.131 0.000 0.917 27 L HN 0.156 nan 8.230 nan 0.000 0.441 28 L N -0.125 121.174 121.223 0.127 0.000 1.988 28 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 28 L C 0.055 177.016 176.870 0.153 0.000 1.071 28 L CA 1.503 56.415 54.840 0.120 0.000 0.744 28 L CB -1.964 40.144 42.059 0.082 0.000 0.893 28 L HN 0.199 nan 8.230 nan 0.000 0.433 29 P HA -0.169 nan 4.420 nan 0.000 0.215 29 P C 1.508 178.945 177.300 0.229 0.000 1.157 29 P CA 1.823 64.999 63.100 0.127 0.000 0.868 29 P CB -0.022 31.698 31.700 0.034 0.000 0.788 30 A N -0.207 122.714 122.820 0.169 0.000 1.902 30 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 30 A C 2.510 180.219 177.584 0.209 0.000 1.181 30 A CA 2.111 54.252 52.037 0.173 0.000 0.623 30 A CB -1.924 17.151 19.000 0.125 0.000 0.818 30 A HN 0.279 nan 8.150 nan 0.000 0.443 31 G N -1.727 107.194 108.800 0.202 0.000 2.418 31 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 31 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 31 G C 1.390 176.454 174.900 0.272 0.000 1.158 31 G CA 1.084 46.300 45.100 0.194 0.000 0.771 31 G HN 0.684 nan 8.290 nan 0.000 0.545 32 W N 0.970 122.360 121.300 0.150 0.000 2.354 32 W HA -0.122 4.538 4.660 -0.000 0.000 0.315 32 W C 2.559 179.309 176.519 0.385 0.000 1.206 32 W CA 1.995 59.490 57.345 0.249 0.000 1.290 32 W CB -0.418 29.156 29.460 0.190 0.000 1.152 32 W HN 0.036 nan 8.180 nan 0.000 0.489 33 V N 0.663 120.890 119.914 0.522 0.000 2.295 33 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 33 V C 2.248 178.461 176.094 0.198 0.000 1.049 33 V CA 1.705 64.242 62.300 0.396 0.000 1.024 33 V CB -1.178 30.893 31.823 0.414 0.000 0.648 33 V HN 0.141 nan 8.190 nan 0.000 0.447 34 L N -1.079 120.241 121.223 0.162 0.000 2.083 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 34 L C 2.247 179.104 176.870 -0.022 0.000 1.083 34 L CA 1.885 56.770 54.840 0.075 0.000 0.752 34 L CB -1.140 40.972 42.059 0.089 0.000 0.899 34 L HN 0.494 nan 8.230 nan 0.000 0.433 35 Y N -0.177 120.024 120.300 -0.166 0.000 2.200 35 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 35 Y C 2.143 177.715 175.900 -0.548 0.000 1.137 35 Y CA 1.797 59.696 58.100 -0.334 0.000 1.163 35 Y CB -0.260 37.967 38.460 -0.389 0.000 0.988 35 Y HN 0.341 nan 8.280 nan 0.000 0.518 36 H N -0.039 118.736 119.070 -0.491 0.000 2.536 36 H HA 0.108 4.664 4.556 -0.000 0.000 0.276 36 H C 1.951 176.672 175.328 -1.012 0.000 1.019 36 H CA 0.236 55.770 56.048 -0.856 0.000 1.159 36 H CB -0.137 28.904 29.762 -1.202 0.000 1.373 36 H HN 0.358 nan 8.280 nan 0.000 0.584 37 L N 0.032 120.972 121.223 -0.472 0.000 2.043 37 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 37 L C 1.690 178.411 176.870 -0.247 0.000 1.075 37 L CA 1.602 56.293 54.840 -0.248 0.000 0.752 37 L CB -0.089 41.908 42.059 -0.103 0.000 0.891 37 L HN 0.353 nan 8.230 nan 0.000 0.432 38 D N -0.517 119.711 120.400 -0.288 0.000 2.178 38 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 38 D C 1.774 177.957 176.300 -0.194 0.000 0.974 38 D CA 0.725 54.602 54.000 -0.204 0.000 0.841 38 D CB -0.044 40.633 40.800 -0.204 0.000 0.953 38 D HN 0.257 nan 8.370 nan 0.000 0.478 39 N N -0.991 117.519 118.700 -0.317 0.000 2.381 39 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 39 N C 1.172 176.636 175.510 -0.078 0.000 1.025 39 N CA 0.730 53.640 53.050 -0.234 0.000 0.888 39 N CB -0.147 38.158 38.487 -0.303 0.000 0.965 39 N HN 0.473 nan 8.380 nan 0.000 0.438 40 Y N 0.632 120.907 120.300 -0.042 0.000 2.301 40 Y HA 0.125 4.675 4.550 -0.000 0.000 0.295 40 Y C 2.073 177.960 175.900 -0.022 0.000 1.126 40 Y CA 0.002 58.085 58.100 -0.027 0.000 1.154 40 Y CB 0.073 38.518 38.460 -0.025 0.000 1.075 40 Y HN -0.130 nan 8.280 nan 0.000 0.534 41 K N 0.640 121.112 120.400 0.120 0.000 2.032 41 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 41 K C 0.758 177.381 176.600 0.039 0.000 1.054 41 K CA 1.659 57.980 56.287 0.057 0.000 0.941 41 K CB -0.116 32.391 32.500 0.012 0.000 0.720 41 K HN -0.150 nan 8.250 nan 0.000 0.449 42 K N 0.852 121.265 120.400 0.022 0.000 2.530 42 K HA 0.276 4.596 4.320 -0.000 0.000 0.230 42 K C -1.639 174.974 176.600 0.022 0.000 1.002 42 K CA -0.204 56.092 56.287 0.016 0.000 1.014 42 K CB 1.283 33.783 32.500 -0.000 0.000 1.286 42 K HN 0.028 nan 8.250 nan 0.000 0.480 43 S N 0.000 115.723 115.700 0.038 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.226 58.200 0.043 0.000 1.107 43 S CB 0.000 63.240 63.200 0.067 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517