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 1lp1_1_B DATA FIRST_RESID 4 DATA SEQUENCE KFNKEQQNAF YEILHLPNLN EEQRNAFIQS LKDDPSQSAN LLAEAKKLND DATA SEQUENCE AQAP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.413 176.600 -0.311 0.000 0.988 4 K CA 0.000 55.992 56.287 -0.491 0.000 0.838 4 K CB 0.000 32.151 32.500 -0.582 0.000 1.064 5 F N 1.611 121.567 119.950 0.010 0.000 2.925 5 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 5 F C 1.004 176.814 175.800 0.018 0.000 1.189 5 F CA -0.699 57.310 58.000 0.014 0.000 1.346 5 F CB -0.893 38.117 39.000 0.017 0.000 0.954 5 F HN 0.391 nan 8.300 nan 0.000 0.506 6 N N 2.040 120.756 118.700 0.026 0.000 2.043 6 N HA -0.262 4.478 4.740 0.000 0.000 0.193 6 N C 2.084 177.635 175.510 0.070 0.000 1.037 6 N CA 1.766 54.832 53.050 0.026 0.000 0.851 6 N CB 0.058 38.536 38.487 -0.015 0.000 1.027 6 N HN 0.169 nan 8.380 nan 0.000 0.422 7 K N 1.122 121.562 120.400 0.066 0.000 2.113 7 K HA -0.130 4.190 4.320 0.000 0.000 0.208 7 K C 1.520 178.172 176.600 0.087 0.000 1.047 7 K CA 1.585 57.911 56.287 0.064 0.000 0.928 7 K CB -0.212 32.317 32.500 0.049 0.000 0.716 7 K HN 0.414 nan 8.250 nan 0.000 0.446 8 E N -0.115 120.155 120.200 0.117 0.000 2.208 8 E HA -0.172 4.178 4.350 0.000 0.000 0.193 8 E C 1.970 178.646 176.600 0.127 0.000 0.988 8 E CA 1.159 57.628 56.400 0.115 0.000 0.828 8 E CB 0.018 29.793 29.700 0.125 0.000 0.763 8 E HN 0.657 nan 8.360 nan 0.000 0.478 9 Q N 0.425 120.310 119.800 0.142 0.000 2.250 9 Q HA -0.053 4.288 4.340 0.000 0.000 0.200 9 Q C 1.844 177.953 176.000 0.182 0.000 0.941 9 Q CA 0.455 56.346 55.803 0.146 0.000 0.872 9 Q CB -0.076 28.736 28.738 0.123 0.000 0.965 9 Q HN 0.223 nan 8.270 nan 0.000 0.480 10 Q N 1.184 121.083 119.800 0.165 0.000 2.084 10 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 10 Q C 1.813 177.963 176.000 0.250 0.000 0.978 10 Q CA 1.730 57.667 55.803 0.223 0.000 0.844 10 Q CB -0.124 28.696 28.738 0.137 0.000 0.898 10 Q HN 0.452 nan 8.270 nan 0.000 0.426 11 N N 0.348 119.148 118.700 0.166 0.000 2.120 11 N HA -0.162 4.578 4.740 0.000 0.000 0.188 11 N C 1.579 177.206 175.510 0.194 0.000 1.024 11 N CA 1.479 54.624 53.050 0.158 0.000 0.852 11 N CB -0.133 38.410 38.487 0.093 0.000 1.003 11 N HN 0.242 nan 8.380 nan 0.000 0.424 12 A N -0.178 122.746 122.820 0.174 0.000 1.877 12 A HA -0.096 4.224 4.320 0.000 0.000 0.216 12 A C 2.117 179.823 177.584 0.204 0.000 1.186 12 A CA 1.240 53.365 52.037 0.148 0.000 0.620 12 A CB -1.207 17.874 19.000 0.136 0.000 0.822 12 A HN 0.479 nan 8.150 nan 0.000 0.443 13 F N -0.472 119.539 119.950 0.103 0.000 2.069 13 F HA -0.225 4.301 4.527 -0.000 0.000 0.298 13 F C 2.119 178.002 175.800 0.138 0.000 1.113 13 F CA 1.688 59.753 58.000 0.109 0.000 1.214 13 F CB -1.071 37.998 39.000 0.114 0.000 0.978 13 F HN 0.389 nan 8.300 nan 0.000 0.474 14 Y N 1.389 121.640 120.300 -0.082 0.000 2.097 14 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 14 Y C 2.452 178.344 175.900 -0.013 0.000 1.152 14 Y CA 2.506 60.522 58.100 -0.141 0.000 1.136 14 Y CB -0.815 37.621 38.460 -0.040 0.000 0.975 14 Y HN 0.278 nan 8.280 nan 0.000 0.498 15 E N -0.166 120.016 120.200 -0.031 0.000 2.150 15 E HA -0.183 4.167 4.350 0.000 0.000 0.193 15 E C 2.261 178.809 176.600 -0.087 0.000 0.985 15 E CA 1.373 57.698 56.400 -0.124 0.000 0.814 15 E CB -0.224 29.448 29.700 -0.046 0.000 0.752 15 E HN 0.553 nan 8.360 nan 0.000 0.466 16 I N 0.756 121.282 120.570 -0.074 0.000 2.315 16 I HA -0.235 3.935 4.170 0.000 0.000 0.248 16 I C 1.854 177.907 176.117 -0.107 0.000 1.117 16 I CA 0.432 61.673 61.300 -0.097 0.000 1.404 16 I CB -0.031 37.939 38.000 -0.049 0.000 1.071 16 I HN 0.148 nan 8.210 nan 0.000 0.419 17 L N 0.062 121.180 121.223 -0.176 0.000 2.353 17 L HA -0.201 4.139 4.340 0.000 0.000 0.220 17 L C 1.653 178.316 176.870 -0.345 0.000 1.133 17 L CA 1.856 56.530 54.840 -0.277 0.000 0.798 17 L CB -1.530 40.262 42.059 -0.445 0.000 0.922 17 L HN 0.330 nan 8.230 nan 0.000 0.445 18 H N -2.278 116.631 119.070 -0.268 0.000 2.520 18 H HA 0.257 4.813 4.556 0.001 0.000 0.284 18 H C -0.232 175.006 175.328 -0.151 0.000 1.037 18 H CA -0.449 55.466 56.048 -0.222 0.000 1.168 18 H CB 0.236 29.834 29.762 -0.272 0.000 1.497 18 H HN -0.057 nan 8.280 nan 0.000 0.547 19 L N 3.405 124.597 121.223 -0.051 0.000 2.288 19 L HA 0.191 4.531 4.340 0.000 0.000 0.283 19 L C -1.140 175.701 176.870 -0.047 0.000 1.072 19 L CA -1.992 52.817 54.840 -0.051 0.000 0.862 19 L CB 1.230 43.242 42.059 -0.078 0.000 1.245 19 L HN 0.075 nan 8.230 nan 0.000 0.432 20 P HA -0.156 nan 4.420 nan 0.000 0.218 20 P C 0.394 177.682 177.300 -0.019 0.000 1.148 20 P CA 1.216 64.296 63.100 -0.034 0.000 0.822 20 P CB 0.407 32.090 31.700 -0.029 0.000 0.784 21 N N -0.261 118.431 118.700 -0.013 0.000 2.383 21 N HA 0.111 4.851 4.740 0.000 0.000 0.192 21 N C 0.626 176.144 175.510 0.014 0.000 1.141 21 N CA 0.258 53.308 53.050 -0.000 0.000 0.851 21 N CB 0.005 38.492 38.487 0.001 0.000 0.976 21 N HN 0.314 nan 8.380 nan 0.000 0.465 22 L N 1.459 122.691 121.223 0.016 0.000 2.343 22 L HA 0.273 4.613 4.340 0.000 0.000 0.275 22 L C 0.756 177.652 176.870 0.044 0.000 1.056 22 L CA -0.808 54.061 54.840 0.048 0.000 0.804 22 L CB 1.018 43.114 42.059 0.062 0.000 1.203 22 L HN 0.155 nan 8.230 nan 0.000 0.440 23 N N 0.706 119.440 118.700 0.057 0.000 2.482 23 N HA 0.074 4.815 4.740 0.000 0.000 0.279 23 N C 0.449 175.990 175.510 0.052 0.000 1.182 23 N CA -0.634 52.441 53.050 0.042 0.000 0.969 23 N CB 1.872 40.379 38.487 0.033 0.000 1.201 23 N HN 0.671 nan 8.380 nan 0.000 0.523 24 E N 0.906 121.128 120.200 0.038 0.000 2.068 24 E HA -0.331 4.019 4.350 0.000 0.000 0.207 24 E C 1.111 177.741 176.600 0.051 0.000 1.032 24 E CA 2.529 58.954 56.400 0.042 0.000 0.839 24 E CB -0.112 29.605 29.700 0.028 0.000 0.758 24 E HN 0.741 nan 8.360 nan 0.000 0.457 25 E N 0.489 120.711 120.200 0.038 0.000 2.070 25 E HA -0.252 4.098 4.350 0.000 0.000 0.197 25 E C 2.293 178.914 176.600 0.035 0.000 1.004 25 E CA 1.893 58.309 56.400 0.027 0.000 0.805 25 E CB -0.277 29.431 29.700 0.012 0.000 0.744 25 E HN 0.469 nan 8.360 nan 0.000 0.451 26 Q N 0.375 120.213 119.800 0.062 0.000 2.050 26 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 26 Q C 2.372 178.508 176.000 0.228 0.000 0.980 26 Q CA 1.181 57.047 55.803 0.106 0.000 0.840 26 Q CB -0.213 28.627 28.738 0.170 0.000 0.898 26 Q HN 0.200 nan 8.270 nan 0.000 0.424 27 R N 0.725 121.354 120.500 0.216 0.000 2.083 27 R HA -0.148 4.192 4.340 0.000 0.000 0.237 27 R C 1.932 178.364 176.300 0.220 0.000 1.137 27 R CA 1.719 57.965 56.100 0.244 0.000 0.951 27 R CB -0.344 30.041 30.300 0.142 0.000 0.851 27 R HN 0.367 nan 8.270 nan 0.000 0.434 28 N N -0.141 118.638 118.700 0.132 0.000 2.166 28 N HA -0.157 4.583 4.740 0.000 0.000 0.186 28 N C 1.726 177.271 175.510 0.059 0.000 1.019 28 N CA 0.898 54.003 53.050 0.092 0.000 0.856 28 N CB -0.034 38.484 38.487 0.053 0.000 0.993 28 N HN 0.244 nan 8.380 nan 0.000 0.426 29 A N 0.697 123.525 122.820 0.012 0.000 1.858 29 A HA -0.129 4.191 4.320 0.000 0.000 0.216 29 A C 1.775 179.302 177.584 -0.095 0.000 1.190 29 A CA 1.174 53.151 52.037 -0.101 0.000 0.617 29 A CB -0.948 17.909 19.000 -0.239 0.000 0.827 29 A HN 0.209 nan 8.150 nan 0.000 0.443 30 F N -0.354 119.623 119.950 0.044 0.000 2.126 30 F HA -0.177 4.350 4.527 0.000 0.000 0.299 30 F C 2.090 177.928 175.800 0.064 0.000 1.096 30 F CA 1.339 59.373 58.000 0.056 0.000 1.255 30 F CB -0.600 38.442 39.000 0.070 0.000 0.997 30 F HN 0.106 nan 8.300 nan 0.000 0.479 31 I N -0.070 120.653 120.570 0.255 0.000 2.127 31 I HA -0.310 3.860 4.170 0.000 0.000 0.241 31 I C 2.529 178.675 176.117 0.048 0.000 1.075 31 I CA 1.508 62.895 61.300 0.145 0.000 1.334 31 I CB -1.010 37.062 38.000 0.120 0.000 1.040 31 I HN 0.091 nan 8.210 nan 0.000 0.405 32 Q N 0.445 120.264 119.800 0.032 0.000 2.096 32 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 32 Q C 2.286 178.292 176.000 0.009 0.000 0.982 32 Q CA 2.422 58.226 55.803 0.002 0.000 0.850 32 Q CB -0.388 28.345 28.738 -0.008 0.000 0.901 32 Q HN 0.486 nan 8.270 nan 0.000 0.422 33 S N -0.092 115.620 115.700 0.020 0.000 2.399 33 S HA -0.105 4.365 4.470 0.000 0.000 0.231 33 S C 1.595 176.232 174.600 0.063 0.000 1.022 33 S CA 0.859 59.075 58.200 0.027 0.000 0.983 33 S CB -0.274 62.932 63.200 0.010 0.000 0.803 33 S HN 0.269 nan 8.310 nan 0.000 0.480 34 L N 2.492 123.767 121.223 0.087 0.000 2.017 34 L HA -0.098 4.242 4.340 0.000 0.000 0.208 34 L C 2.272 179.174 176.870 0.053 0.000 1.073 34 L CA 1.786 56.681 54.840 0.092 0.000 0.745 34 L CB -0.673 41.448 42.059 0.102 0.000 0.894 34 L HN 0.374 nan 8.230 nan 0.000 0.432 35 K N -2.014 118.393 120.400 0.012 0.000 2.365 35 K HA -0.079 4.242 4.320 0.000 0.000 0.199 35 K C 1.348 177.956 176.600 0.012 0.000 1.045 35 K CA 1.195 57.479 56.287 -0.005 0.000 0.962 35 K CB -0.233 32.241 32.500 -0.043 0.000 0.759 35 K HN 0.185 nan 8.250 nan 0.000 0.469 36 D N 2.478 122.890 120.400 0.021 0.000 2.087 36 D HA -0.098 4.542 4.640 0.000 0.000 0.201 36 D C 0.280 176.606 176.300 0.043 0.000 0.980 36 D CA 1.390 55.404 54.000 0.023 0.000 0.849 36 D CB -0.048 40.761 40.800 0.016 0.000 1.001 36 D HN 0.416 nan 8.370 nan 0.000 0.452 37 D N -0.277 120.157 120.400 0.058 0.000 2.483 37 D HA 0.134 4.774 4.640 0.000 0.000 0.281 37 D C -2.207 174.165 176.300 0.119 0.000 1.174 37 D CA -1.556 52.493 54.000 0.081 0.000 0.938 37 D CB 1.431 42.265 40.800 0.057 0.000 1.002 37 D HN -0.035 nan 8.370 nan 0.000 0.501 38 P HA -0.245 nan 4.420 nan 0.000 0.220 38 P C 1.702 179.175 177.300 0.289 0.000 1.142 38 P CA 1.417 64.679 63.100 0.270 0.000 0.801 38 P CB 0.192 32.087 31.700 0.324 0.000 0.764 39 S N -1.256 114.535 115.700 0.151 0.000 2.371 39 S HA -0.176 4.294 4.470 0.000 0.000 0.224 39 S C 1.984 176.535 174.600 -0.082 0.000 1.029 39 S CA 0.622 58.739 58.200 -0.137 0.000 0.978 39 S CB -1.128 61.995 63.200 -0.128 0.000 0.833 39 S HN 0.186 nan 8.310 nan 0.000 0.466 40 Q N 0.969 120.769 119.800 -0.000 0.000 2.482 40 Q HA 0.099 4.440 4.340 0.000 0.000 0.209 40 Q C 1.427 177.454 176.000 0.044 0.000 0.961 40 Q CA 0.179 55.990 55.803 0.015 0.000 0.945 40 Q CB -0.287 28.471 28.738 0.034 0.000 1.012 40 Q HN 0.604 nan 8.270 nan 0.000 0.515 41 S N 0.676 116.410 115.700 0.056 0.000 2.404 41 S HA -0.315 4.155 4.470 0.000 0.000 0.230 41 S C 1.912 176.549 174.600 0.062 0.000 1.046 41 S CA 1.580 59.830 58.200 0.083 0.000 1.135 41 S CB -0.509 62.751 63.200 0.100 0.000 1.056 41 S HN 0.676 nan 8.310 nan 0.000 0.426 42 A N 1.537 124.376 122.820 0.032 0.000 1.986 42 A HA -0.251 4.069 4.320 0.000 0.000 0.220 42 A C 1.888 179.484 177.584 0.021 0.000 1.171 42 A CA 2.291 54.340 52.037 0.020 0.000 0.640 42 A CB -1.002 17.997 19.000 -0.002 0.000 0.811 42 A HN 0.599 nan 8.150 nan 0.000 0.451 43 N N -0.200 118.516 118.700 0.027 0.000 2.080 43 N HA -0.069 4.671 4.740 0.000 0.000 0.189 43 N C 1.564 177.116 175.510 0.071 0.000 1.036 43 N CA 1.658 54.731 53.050 0.038 0.000 0.846 43 N CB -0.395 38.113 38.487 0.034 0.000 1.015 43 N HN 0.429 nan 8.380 nan 0.000 0.423 44 L N 0.374 121.664 121.223 0.112 0.000 2.043 44 L HA -0.197 4.143 4.340 0.000 0.000 0.212 44 L C 2.463 179.382 176.870 0.082 0.000 1.075 44 L CA 0.966 55.932 54.840 0.211 0.000 0.752 44 L CB -0.612 41.619 42.059 0.286 0.000 0.891 44 L HN 0.348 nan 8.230 nan 0.000 0.432 45 L N -0.349 120.883 121.223 0.014 0.000 1.971 45 L HA -0.317 4.023 4.340 0.000 0.000 0.215 45 L C 2.803 179.621 176.870 -0.088 0.000 1.072 45 L CA 1.829 56.626 54.840 -0.072 0.000 0.758 45 L CB -0.471 41.576 42.059 -0.020 0.000 0.889 45 L HN 0.330 nan 8.230 nan 0.000 0.433 46 A N -0.783 122.021 122.820 -0.026 0.000 1.948 46 A HA -0.304 4.016 4.320 0.000 0.000 0.220 46 A C 2.018 179.595 177.584 -0.012 0.000 1.177 46 A CA 2.171 54.198 52.037 -0.017 0.000 0.636 46 A CB -0.550 18.453 19.000 0.004 0.000 0.815 46 A HN 0.522 nan 8.150 nan 0.000 0.449 47 E N -0.368 119.848 120.200 0.027 0.000 2.072 47 E HA 0.056 4.406 4.350 0.000 0.000 0.190 47 E C 2.242 178.855 176.600 0.022 0.000 0.982 47 E CA 1.257 57.713 56.400 0.094 0.000 0.803 47 E CB -0.487 29.361 29.700 0.247 0.000 0.755 47 E HN 0.501 nan 8.360 nan 0.000 0.453 48 A N 1.049 123.698 122.820 -0.285 0.000 1.883 48 A HA -0.290 4.030 4.320 0.000 0.000 0.217 48 A C 1.993 179.427 177.584 -0.250 0.000 1.186 48 A CA 2.129 53.771 52.037 -0.660 0.000 0.624 48 A CB -0.502 17.833 19.000 -1.109 0.000 0.822 48 A HN 0.180 nan 8.150 nan 0.000 0.444 49 K N 0.021 120.316 120.400 -0.174 0.000 2.032 49 K HA -0.225 4.095 4.320 0.000 0.000 0.209 49 K C 2.084 178.656 176.600 -0.047 0.000 1.048 49 K CA 1.927 58.157 56.287 -0.095 0.000 0.927 49 K CB -0.227 32.230 32.500 -0.071 0.000 0.712 49 K HN 0.670 nan 8.250 nan 0.000 0.441 50 K N 1.166 121.552 120.400 -0.023 0.000 2.147 50 K HA -0.144 4.176 4.320 0.000 0.000 0.205 50 K C 1.935 178.547 176.600 0.018 0.000 1.049 50 K CA 1.156 57.445 56.287 0.003 0.000 0.936 50 K CB -0.361 32.150 32.500 0.018 0.000 0.722 50 K HN -0.005 nan 8.250 nan 0.000 0.446 51 L N 1.719 122.963 121.223 0.035 0.000 2.093 51 L HA -0.031 4.310 4.340 0.000 0.000 0.208 51 L C 1.981 178.873 176.870 0.036 0.000 1.085 51 L CA 1.915 56.794 54.840 0.065 0.000 0.755 51 L CB -1.098 41.050 42.059 0.149 0.000 0.904 51 L HN 0.457 nan 8.230 nan 0.000 0.435 52 N N -0.509 118.193 118.700 0.004 0.000 2.104 52 N HA -0.220 4.520 4.740 0.000 0.000 0.190 52 N C 1.545 177.054 175.510 -0.002 0.000 1.024 52 N CA 1.859 54.905 53.050 -0.006 0.000 0.853 52 N CB -0.154 38.313 38.487 -0.034 0.000 1.008 52 N HN 0.390 nan 8.380 nan 0.000 0.424 53 D N -0.111 120.287 120.400 -0.004 0.000 2.097 53 D HA -0.043 4.597 4.640 0.000 0.000 0.197 53 D C 1.770 178.073 176.300 0.005 0.000 0.984 53 D CA 1.272 55.271 54.000 -0.002 0.000 0.826 53 D CB -0.617 40.181 40.800 -0.004 0.000 0.973 53 D HN 0.424 nan 8.370 nan 0.000 0.460 54 A N 0.573 123.400 122.820 0.012 0.000 2.084 54 A HA -0.200 4.120 4.320 0.000 0.000 0.221 54 A C 1.729 179.322 177.584 0.016 0.000 1.161 54 A CA 1.328 53.374 52.037 0.016 0.000 0.653 54 A CB -0.368 18.646 19.000 0.024 0.000 0.802 54 A HN 0.274 nan 8.150 nan 0.000 0.457 55 Q N -0.726 119.084 119.800 0.016 0.000 2.172 55 Q HA 0.442 4.783 4.340 0.000 0.000 0.217 55 Q C 0.264 176.269 176.000 0.009 0.000 0.832 55 Q CA -0.070 55.742 55.803 0.015 0.000 1.010 55 Q CB 0.481 29.233 28.738 0.023 0.000 1.133 55 Q HN 0.586 nan 8.270 nan 0.000 0.489 56 A N 2.143 124.967 122.820 0.005 0.000 2.483 56 A HA 0.328 4.649 4.320 0.000 0.000 0.238 56 A C -1.804 175.782 177.584 0.002 0.000 1.070 56 A CA -0.838 51.199 52.037 0.001 0.000 0.770 56 A CB -0.176 18.824 19.000 -0.001 0.000 1.008 56 A HN 0.074 nan 8.150 nan 0.000 0.497 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P CA 0.000 63.100 63.100 0.000 0.000 0.800 57 P CB 0.000 31.699 31.700 -0.001 0.000 0.726