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 3liw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 c N 0.505 119.105 118.600 -0.000 0.000 2.422 2 c HA -0.040 4.530 4.570 0.001 0.000 0.286 2 c C 2.475 176.559 174.090 -0.009 0.000 1.412 2 c CA 1.380 57.706 56.329 -0.005 0.000 1.786 2 c CB -1.065 41.434 42.510 -0.017 0.000 1.835 2 c HN 0.590 nan 8.230 nan 0.000 0.533 3 S N -0.054 115.641 115.700 -0.008 0.000 2.496 3 S HA 0.053 4.523 4.470 0.001 0.000 0.224 3 S C 0.417 175.014 174.600 -0.006 0.000 0.996 3 S CA 0.222 58.416 58.200 -0.009 0.000 0.927 3 S CB -0.126 63.069 63.200 -0.008 0.000 0.774 3 S HN 0.549 nan 8.310 nan 0.000 0.524 4 L N 2.796 124.017 121.223 -0.004 0.000 2.272 4 L HA 0.396 4.737 4.340 0.001 0.000 0.284 4 L C -0.285 176.584 176.870 -0.003 0.000 1.045 4 L CA 0.010 54.849 54.840 -0.003 0.000 0.842 4 L CB 0.111 42.169 42.059 -0.001 0.000 1.224 4 L HN -0.032 nan 8.230 nan 0.000 0.430 5 D N 3.631 124.028 120.400 -0.004 0.000 2.702 5 D HA -0.312 4.328 4.640 0.001 0.000 0.233 5 D C 0.675 176.972 176.300 -0.006 0.000 1.164 5 D CA 1.456 55.453 54.000 -0.005 0.000 0.638 5 D CB -0.974 39.823 40.800 -0.005 0.000 1.041 5 D HN 0.957 nan 8.370 nan 0.000 0.422 6 N N -0.960 117.737 118.700 -0.005 0.000 2.725 6 N HA -0.214 4.526 4.740 0.001 0.000 0.249 6 N C 0.936 176.446 175.510 0.000 0.000 1.103 6 N CA 2.291 55.339 53.050 -0.003 0.000 0.707 6 N CB -1.289 37.194 38.487 -0.006 0.000 1.043 6 N HN 1.144 nan 8.380 nan 0.000 0.553 7 G N -0.067 108.734 108.800 0.001 0.000 2.203 7 G HA2 -0.336 3.624 3.960 0.001 0.000 0.263 7 G HA3 -0.336 3.624 3.960 0.001 0.000 0.263 7 G C 0.434 175.336 174.900 0.003 0.000 1.012 7 G CA 1.127 46.230 45.100 0.005 0.000 0.749 7 G HN 1.076 nan 8.290 nan 0.000 0.512 8 D N -2.932 117.467 120.400 -0.002 0.000 3.076 8 D HA -0.200 4.440 4.640 0.001 0.000 0.218 8 D C 0.811 177.105 176.300 -0.010 0.000 1.156 8 D CA 1.292 55.289 54.000 -0.005 0.000 0.921 8 D CB -1.645 39.154 40.800 -0.002 0.000 1.113 8 D HN 0.810 nan 8.370 nan 0.000 0.418 9 c N -0.247 118.347 118.600 -0.010 0.000 2.534 9 c HA 0.293 4.863 4.570 0.001 0.000 0.385 9 c C 1.922 175.984 174.090 -0.047 0.000 1.264 9 c CA -0.653 55.663 56.329 -0.020 0.000 2.342 9 c CB 1.091 43.598 42.510 -0.005 0.000 2.564 9 c HN 0.266 nan 8.230 nan 0.000 0.603 10 D N -0.484 119.870 120.400 -0.075 0.000 2.123 10 D HA -0.021 4.620 4.640 0.001 0.000 0.200 10 D C 1.570 177.767 176.300 -0.170 0.000 0.976 10 D CA 1.517 55.450 54.000 -0.112 0.000 0.831 10 D CB 0.337 41.059 40.800 -0.130 0.000 0.974 10 D HN 0.699 nan 8.370 nan 0.000 0.469 11 Q N -1.413 118.252 119.800 -0.225 0.000 3.016 11 Q HA 0.247 4.588 4.340 0.001 0.000 0.209 11 Q C -0.365 175.543 176.000 -0.152 0.000 1.139 11 Q CA -0.722 54.876 55.803 -0.341 0.000 0.342 11 Q CB 0.138 28.427 28.738 -0.748 0.000 5.522 11 Q HN -0.025 nan 8.270 nan 0.000 0.305 12 F N 1.086 121.014 119.950 -0.037 0.000 2.563 12 F HA 0.199 4.726 4.527 -0.000 0.000 0.363 12 F C 0.270 176.080 175.800 0.017 0.000 1.123 12 F CA -1.110 56.889 58.000 -0.002 0.000 1.307 12 F CB 0.301 39.333 39.000 0.054 0.000 1.115 12 F HN 0.230 nan 8.300 nan 0.000 0.592 13 c N 3.665 122.374 118.600 0.182 0.000 2.431 13 c HA 0.677 5.248 4.570 0.001 0.000 0.321 13 c C -0.531 173.557 174.090 -0.004 0.000 1.202 13 c CA -0.377 56.008 56.329 0.094 0.000 1.398 13 c CB -0.316 42.214 42.510 0.033 0.000 2.047 13 c HN 0.890 nan 8.230 nan 0.000 0.465 14 H N 1.454 120.553 119.070 0.048 0.000 2.797 14 H HA 0.564 5.121 4.556 0.001 0.000 0.362 14 H C -0.690 174.650 175.328 0.019 0.000 1.183 14 H CA -0.396 55.668 56.048 0.027 0.000 1.197 14 H CB 1.517 31.293 29.762 0.024 0.000 1.835 14 H HN 0.630 nan 8.280 nan 0.000 0.567 15 E N 1.285 121.576 120.200 0.151 0.000 2.437 15 E HA 0.160 4.511 4.350 0.001 0.000 0.238 15 E C -0.938 175.711 176.600 0.082 0.000 0.969 15 E CA -0.365 56.085 56.400 0.084 0.000 0.759 15 E CB 1.462 31.187 29.700 0.042 0.000 1.283 15 E HN 0.397 nan 8.360 nan 0.000 0.416 16 E N 2.315 122.557 120.200 0.069 0.000 2.130 16 E HA 0.074 4.424 4.350 0.001 0.000 0.284 16 E C -0.440 176.177 176.600 0.029 0.000 1.018 16 E CA -0.248 56.177 56.400 0.043 0.000 0.817 16 E CB 0.725 30.440 29.700 0.026 0.000 1.078 16 E HN 0.408 nan 8.360 nan 0.000 0.396 17 Q N 2.556 122.370 119.800 0.023 0.000 2.453 17 Q HA -0.319 4.022 4.340 0.001 0.000 0.294 17 Q C -0.109 175.901 176.000 0.017 0.000 1.295 17 Q CA 0.792 56.605 55.803 0.017 0.000 0.853 17 Q CB -1.324 27.421 28.738 0.012 0.000 1.193 17 Q HN 0.776 nan 8.270 nan 0.000 0.461 18 N N -0.541 118.172 118.700 0.021 0.000 6.190 18 N HA -0.241 4.500 4.740 0.001 0.000 0.396 18 N C -0.661 174.863 175.510 0.022 0.000 1.008 18 N CA 1.551 54.613 53.050 0.019 0.000 2.116 18 N CB -0.620 37.875 38.487 0.013 0.000 0.691 18 N HN 0.814 nan 8.380 nan 0.000 0.575 19 S N -1.252 114.459 115.700 0.020 0.000 3.155 19 S HA -0.134 4.337 4.470 0.001 0.000 0.857 19 S C -0.323 174.295 174.600 0.030 0.000 1.046 19 S CA 0.118 58.330 58.200 0.021 0.000 1.228 19 S CB -0.671 62.540 63.200 0.018 0.000 0.867 19 S HN 0.918 nan 8.310 nan 0.000 0.250 20 V N 5.435 125.366 119.914 0.028 0.000 2.655 20 V HA 0.389 4.510 4.120 0.001 0.000 0.300 20 V C 0.606 176.729 176.094 0.048 0.000 1.044 20 V CA 0.290 62.612 62.300 0.038 0.000 1.095 20 V CB 1.210 33.050 31.823 0.028 0.000 0.952 20 V HN 0.765 nan 8.190 nan 0.000 0.485 21 V N 4.328 124.287 119.914 0.074 0.000 2.525 21 V HA 0.354 4.474 4.120 0.001 0.000 0.299 21 V C -0.232 175.927 176.094 0.108 0.000 1.034 21 V CA -0.565 61.783 62.300 0.079 0.000 0.863 21 V CB 1.671 33.543 31.823 0.082 0.000 0.999 21 V HN 1.004 nan 8.190 nan 0.000 0.423 22 c N 3.622 122.270 118.600 0.079 0.000 2.365 22 c HA 0.924 5.494 4.570 0.001 0.000 0.349 22 c C 0.709 174.855 174.090 0.094 0.000 1.191 22 c CA -0.418 55.962 56.329 0.085 0.000 2.114 22 c CB 1.165 43.696 42.510 0.035 0.000 2.367 22 c HN 1.008 nan 8.230 nan 0.000 0.530 23 S N 0.150 115.928 115.700 0.130 0.000 2.685 23 S HA 0.854 5.324 4.470 0.001 0.000 0.282 23 S C -1.127 173.471 174.600 -0.003 0.000 1.159 23 S CA -0.644 57.640 58.200 0.140 0.000 0.833 23 S CB 0.919 64.283 63.200 0.274 0.000 1.151 23 S HN 0.829 nan 8.310 nan 0.000 0.485 24 c N 0.705 119.289 118.600 -0.027 0.000 2.889 24 c HA 0.956 5.526 4.570 0.001 0.000 0.307 24 c C 0.938 174.956 174.090 -0.120 0.000 1.251 24 c CA -0.663 55.489 56.329 -0.294 0.000 1.593 24 c CB 1.061 43.481 42.510 -0.150 0.000 2.104 24 c HN 1.208 nan 8.230 nan 0.000 0.476 25 A N 1.220 123.861 122.820 -0.299 0.000 2.327 25 A HA 0.515 4.836 4.320 0.001 0.000 0.255 25 A C 0.255 177.973 177.584 0.223 0.000 1.099 25 A CA -0.182 51.925 52.037 0.116 0.000 0.801 25 A CB 0.165 19.197 19.000 0.053 0.000 1.062 25 A HN 0.889 nan 8.150 nan 0.000 0.496 26 R N -0.396 120.238 120.500 0.223 0.000 2.570 26 R HA 0.366 4.707 4.340 0.001 0.000 0.277 26 R C 1.110 177.525 176.300 0.192 0.000 1.039 26 R CA 1.059 57.264 56.100 0.175 0.000 1.065 26 R CB 0.054 30.430 30.300 0.127 0.000 0.964 26 R HN 1.497 nan 8.270 nan 0.000 0.428 27 G N 1.086 109.955 108.800 0.116 0.000 2.195 27 G HA2 -0.254 3.707 3.960 0.001 0.000 0.224 27 G HA3 -0.254 3.707 3.960 0.001 0.000 0.224 27 G C -0.651 174.160 174.900 -0.148 0.000 0.990 27 G CA -0.421 44.673 45.100 -0.011 0.000 0.639 27 G HN 0.528 nan 8.290 nan 0.000 0.514 28 Y N 0.760 121.056 120.300 -0.007 0.000 2.536 28 Y HA 0.686 5.236 4.550 0.001 0.000 0.347 28 Y C 0.631 176.522 175.900 -0.015 0.000 1.000 28 Y CA -0.186 57.900 58.100 -0.024 0.000 1.051 28 Y CB 2.196 40.624 38.460 -0.053 0.000 1.259 28 Y HN 0.322 nan 8.280 nan 0.000 0.468 29 T N -0.147 114.490 114.554 0.140 0.000 2.863 29 T HA 0.559 4.909 4.350 0.001 0.000 0.285 29 T C -1.048 173.696 174.700 0.072 0.000 1.009 29 T CA -0.858 61.290 62.100 0.080 0.000 0.989 29 T CB 1.481 70.373 68.868 0.040 0.000 1.004 29 T HN 0.477 nan 8.240 nan 0.000 0.455 30 L N 3.029 124.281 121.223 0.049 0.000 2.416 30 L HA 0.609 4.950 4.340 0.001 0.000 0.272 30 L C 0.724 177.609 176.870 0.025 0.000 1.161 30 L CA 0.177 55.035 54.840 0.031 0.000 0.845 30 L CB -0.119 41.955 42.059 0.025 0.000 1.119 30 L HN 1.049 nan 8.230 nan 0.000 0.464 31 A N 3.481 126.313 122.820 0.019 0.000 2.327 31 A HA 0.183 4.504 4.320 0.001 0.000 0.255 31 A C 0.949 178.540 177.584 0.011 0.000 1.099 31 A CA -0.034 52.012 52.037 0.015 0.000 0.801 31 A CB 0.014 19.021 19.000 0.012 0.000 1.062 31 A HN 0.867 nan 8.150 nan 0.000 0.496 32 D N 0.319 120.724 120.400 0.008 0.000 2.182 32 D HA -0.166 4.474 4.640 0.001 0.000 0.201 32 D C 1.395 177.699 176.300 0.006 0.000 0.986 32 D CA 1.961 55.965 54.000 0.007 0.000 0.847 32 D CB -0.246 40.557 40.800 0.005 0.000 0.942 32 D HN 0.732 nan 8.370 nan 0.000 0.467 33 N N 0.038 118.741 118.700 0.005 0.000 2.571 33 N HA -0.002 4.739 4.740 0.001 0.000 0.189 33 N C 1.302 176.816 175.510 0.006 0.000 1.154 33 N CA 0.988 54.041 53.050 0.005 0.000 0.907 33 N CB -0.472 38.016 38.487 0.003 0.000 0.977 33 N HN 0.130 nan 8.380 nan 0.000 0.449 34 G N -0.230 108.575 108.800 0.008 0.000 2.225 34 G HA2 -0.356 3.604 3.960 0.001 0.000 0.267 34 G HA3 -0.356 3.604 3.960 0.001 0.000 0.267 34 G C 0.639 175.544 174.900 0.008 0.000 1.024 34 G CA 1.040 46.146 45.100 0.010 0.000 0.784 34 G HN 0.556 nan 8.290 nan 0.000 0.507 35 K N -0.881 119.520 120.400 0.001 0.000 2.485 35 K HA 0.522 4.843 4.320 0.001 0.000 0.200 35 K C 1.440 178.027 176.600 -0.022 0.000 1.344 35 K CA 0.345 56.628 56.287 -0.007 0.000 0.948 35 K CB 0.470 32.967 32.500 -0.006 0.000 1.454 35 K HN 0.536 nan 8.250 nan 0.000 0.502 36 A N 1.293 124.104 122.820 -0.015 0.000 2.386 36 A HA 0.323 4.643 4.320 0.001 0.000 0.248 36 A C -0.247 177.329 177.584 -0.014 0.000 1.082 36 A CA -0.165 51.861 52.037 -0.018 0.000 0.789 36 A CB 0.185 19.183 19.000 -0.003 0.000 1.025 36 A HN 0.405 nan 8.150 nan 0.000 0.490 37 c N 3.048 121.636 118.600 -0.020 0.000 2.298 37 c HA 0.504 5.074 4.570 0.001 0.000 0.323 37 c C -0.134 174.066 174.090 0.184 0.000 1.284 37 c CA -0.634 55.712 56.329 0.028 0.000 1.577 37 c CB -0.317 42.080 42.510 -0.188 0.000 2.249 37 c HN 0.592 nan 8.230 nan 0.000 0.497 38 I N 5.180 125.859 120.570 0.181 0.000 2.321 38 I HA 0.314 4.484 4.170 0.001 0.000 0.291 38 I C -2.149 173.999 176.117 0.052 0.000 0.998 38 I CA -2.826 58.544 61.300 0.117 0.000 1.227 38 I CB 0.956 38.981 38.000 0.042 0.000 1.368 38 I HN 0.255 nan 8.210 nan 0.000 0.466 39 P HA 0.092 nan 4.420 nan 0.000 0.266 39 P C 0.635 177.790 177.300 -0.242 0.000 1.195 39 P CA 0.322 63.171 63.100 -0.418 0.000 0.768 39 P CB 0.757 32.261 31.700 -0.327 0.000 0.838 40 T N 0.300 114.696 114.554 -0.263 0.000 3.040 40 T HA 0.229 4.579 4.350 0.001 0.000 0.252 40 T C 0.837 175.463 174.700 -0.125 0.000 1.064 40 T CA 0.730 62.746 62.100 -0.141 0.000 1.110 40 T CB 0.091 68.899 68.868 -0.100 0.000 0.921 40 T HN 0.575 nan 8.240 nan 0.000 0.480 41 G N 0.876 109.580 108.800 -0.159 0.000 3.015 41 G HA2 0.517 4.478 3.960 0.001 0.000 0.281 41 G HA3 0.517 4.478 3.960 0.001 0.000 0.281 41 G C -2.172 172.617 174.900 -0.185 0.000 1.386 41 G CA -1.092 43.934 45.100 -0.124 0.000 0.959 41 G HN -0.148 nan 8.290 nan 0.000 0.522 42 P HA 0.068 nan 4.420 nan 0.000 0.223 42 P C -0.612 176.173 177.300 -0.858 0.000 1.151 42 P CA 0.970 63.782 63.100 -0.480 0.000 0.787 42 P CB 0.073 31.516 31.700 -0.428 0.000 0.788 43 Y N -0.017 120.245 120.300 -0.064 0.000 2.511 43 Y HA 0.286 4.836 4.550 0.001 0.000 0.356 43 Y C -2.029 173.826 175.900 -0.075 0.000 1.002 43 Y CA -2.867 55.201 58.100 -0.053 0.000 1.127 43 Y CB 0.009 38.452 38.460 -0.030 0.000 1.137 43 Y HN -0.017 nan 8.280 nan 0.000 0.652 44 P HA 0.110 nan 4.420 nan 0.000 0.271 44 P C 0.254 177.580 177.300 0.043 0.000 1.218 44 P CA -0.232 62.766 63.100 -0.171 0.000 0.780 44 P CB 1.088 32.474 31.700 -0.523 0.000 0.901 45 C N -0.238 119.139 119.300 0.128 0.000 2.703 45 C HA 0.526 4.987 4.460 0.001 0.000 0.411 45 C C 1.690 176.808 174.990 0.213 0.000 1.290 45 C CA 0.507 59.631 59.018 0.176 0.000 2.054 45 C CB -0.984 26.866 27.740 0.183 0.000 2.732 45 C HN 1.025 nan 8.230 nan 0.000 0.650 46 G N 1.664 110.547 108.800 0.138 0.000 2.184 46 G HA2 -0.197 3.764 3.960 0.001 0.000 0.264 46 G HA3 -0.197 3.764 3.960 0.001 0.000 0.264 46 G C -0.087 174.875 174.900 0.103 0.000 0.975 46 G CA 0.564 45.729 45.100 0.108 0.000 0.642 46 G HN 0.862 nan 8.290 nan 0.000 0.536 47 K N 1.168 121.639 120.400 0.119 0.000 2.235 47 K HA 0.396 4.717 4.320 0.001 0.000 0.266 47 K C 0.707 177.359 176.600 0.086 0.000 0.980 47 K CA -0.449 55.896 56.287 0.095 0.000 0.849 47 K CB 1.304 33.858 32.500 0.090 0.000 1.098 47 K HN 0.542 nan 8.250 nan 0.000 0.445 48 Q N 0.902 120.742 119.800 0.066 0.000 2.395 48 Q HA 0.037 4.377 4.340 0.001 0.000 0.271 48 Q C 0.271 176.318 176.000 0.079 0.000 1.026 48 Q CA 0.416 56.257 55.803 0.063 0.000 0.900 48 Q CB 0.332 29.096 28.738 0.044 0.000 1.266 48 Q HN 0.570 nan 8.270 nan 0.000 0.430 49 T N -0.651 113.961 114.554 0.098 0.000 2.845 49 T HA 0.461 4.811 4.350 0.001 0.000 0.288 49 T C 0.169 174.922 174.700 0.089 0.000 0.980 49 T CA -0.864 61.318 62.100 0.137 0.000 1.071 49 T CB 0.510 69.505 68.868 0.211 0.000 0.941 49 T HN 0.467 nan 8.240 nan 0.000 0.487 50 L N -0.343 120.924 121.223 0.073 0.000 3.267 50 L HA 0.529 4.869 4.340 0.001 0.000 0.289 50 L C 0.533 177.429 176.870 0.044 0.000 1.260 50 L CA -0.888 53.979 54.840 0.044 0.000 1.034 50 L CB -1.034 41.038 42.059 0.021 0.000 1.413 50 L HN 0.836 nan 8.230 nan 0.000 0.594 51 E N 0.000 120.250 120.200 0.084 0.000 2.725 51 E HA 0.000 4.350 4.350 0.001 0.000 0.291 51 E CA 0.000 56.453 56.400 0.088 0.000 0.976 51 E CB 0.000 29.817 29.700 0.194 0.000 0.812 51 E HN 0.000 nan 8.360 nan 0.000 0.440