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 1ljv_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLEPEYPGD NATPEQMAQY AAELRRYINM LTRPRY 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 A HA 0.000 4.324 4.320 0.007 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 P HA 0.314 4.742 4.420 0.014 0.000 0.274 2 P C -2.032 175.276 177.300 0.013 0.000 1.246 2 P CA -0.376 62.732 63.100 0.014 0.000 0.795 2 P CB 0.837 32.547 31.700 0.016 0.000 1.006 3 L N 0.724 121.955 121.223 0.015 0.000 2.830 3 L HA 0.012 4.359 4.340 0.013 0.000 0.259 3 L C -1.028 175.852 176.870 0.017 0.000 0.943 3 L CA 0.410 55.258 54.840 0.013 0.000 0.997 3 L CB 1.332 43.397 42.059 0.010 0.000 1.427 3 L HN -0.101 8.140 8.230 0.017 0.000 0.456 4 E N 3.160 123.371 120.200 0.018 0.000 2.359 4 E HA -0.167 4.196 4.350 0.021 0.000 0.157 4 E C -1.636 174.981 176.600 0.029 0.000 1.718 4 E CA 0.077 56.490 56.400 0.021 0.000 0.620 4 E CB -0.785 28.924 29.700 0.016 0.000 1.057 4 E HN 0.075 8.444 8.360 0.016 0.000 0.322 5 P HA 0.014 4.462 4.420 0.046 0.000 0.274 5 P C -1.153 176.191 177.300 0.074 0.000 1.231 5 P CA 0.172 63.305 63.100 0.056 0.000 0.790 5 P CB 1.172 32.913 31.700 0.068 0.000 0.951 6 E N 1.382 121.638 120.200 0.092 0.000 2.294 6 E HA 0.017 4.440 4.350 0.122 0.000 0.272 6 E C -1.550 175.151 176.600 0.169 0.000 0.896 6 E CA -0.475 55.994 56.400 0.115 0.000 0.802 6 E CB 1.713 31.453 29.700 0.068 0.000 1.267 6 E HN -0.094 8.313 8.360 0.079 0.000 0.406 7 Y N 4.226 124.528 120.300 0.003 0.000 2.813 7 Y HA -0.155 4.397 4.550 0.004 0.000 0.394 7 Y C -1.007 174.894 175.900 0.002 0.000 1.407 7 Y CA -1.683 56.419 58.100 0.003 0.000 1.878 7 Y CB -0.426 38.036 38.460 0.003 0.000 1.310 7 Y HN 0.122 8.624 8.280 0.370 0.000 0.470 8 P HA 0.150 4.590 4.420 0.034 0.000 0.276 8 P C 0.816 178.109 177.300 -0.012 0.000 1.261 8 P CA -1.045 62.059 63.100 0.007 0.000 0.800 8 P CB 0.970 32.661 31.700 -0.015 0.000 1.066 9 G N 0.623 109.422 108.800 -0.002 0.000 2.721 9 G HA2 -0.348 3.620 3.960 0.014 0.000 0.218 9 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.218 9 G C -0.671 174.217 174.900 -0.021 0.000 1.265 9 G CA 2.117 47.216 45.100 -0.002 0.000 0.796 9 G HN 0.531 8.823 8.290 0.003 0.000 0.620 10 D N -1.780 118.599 120.400 -0.034 0.000 3.220 10 D HA 0.036 4.643 4.640 -0.055 0.000 0.309 10 D C -1.497 174.773 176.300 -0.050 0.000 1.276 10 D CA -0.530 53.445 54.000 -0.043 0.000 0.736 10 D CB -1.365 39.419 40.800 -0.027 0.000 1.304 10 D HN -0.181 8.171 8.370 -0.029 0.000 0.582 11 N N -0.751 117.908 118.700 -0.068 0.000 2.616 11 N HA -0.068 4.637 4.740 -0.058 0.000 0.281 11 N C -1.192 174.267 175.510 -0.085 0.000 1.145 11 N CA -0.409 52.603 53.050 -0.063 0.000 0.919 11 N CB 0.926 39.386 38.487 -0.045 0.000 1.509 11 N HN -0.345 7.984 8.380 -0.084 0.000 0.537 12 A N 4.193 126.963 122.820 -0.084 0.000 2.565 12 A HA -0.120 4.120 4.320 -0.134 0.000 0.237 12 A C 0.675 178.223 177.584 -0.061 0.000 1.053 12 A CA 0.601 52.586 52.037 -0.087 0.000 0.755 12 A CB 0.372 19.338 19.000 -0.057 0.000 0.980 12 A HN 0.244 8.352 8.150 -0.071 0.000 0.506 13 T N 0.721 115.238 114.554 -0.063 0.000 2.923 13 T HA -0.140 4.190 4.350 -0.034 0.000 0.320 13 T C 0.533 175.225 174.700 -0.013 0.000 1.074 13 T CA -0.940 61.141 62.100 -0.033 0.000 1.131 13 T CB -0.389 68.468 68.868 -0.019 0.000 1.058 13 T HN 0.129 8.312 8.240 -0.095 0.000 0.535 14 P HA -0.075 4.345 4.420 -0.001 0.000 0.230 14 P C 0.847 178.153 177.300 0.010 0.000 1.158 14 P CA 1.642 64.742 63.100 0.000 0.000 0.769 14 P CB 0.115 31.814 31.700 -0.001 0.000 0.807 15 E N -2.631 117.576 120.200 0.012 0.000 2.347 15 E HA -0.261 4.099 4.350 0.017 0.000 0.196 15 E C 1.856 178.472 176.600 0.026 0.000 1.008 15 E CA 2.032 58.442 56.400 0.017 0.000 0.852 15 E CB -1.303 28.406 29.700 0.015 0.000 0.783 15 E HN 0.436 8.739 8.360 0.008 0.062 0.505 16 Q N 0.461 120.279 119.800 0.031 0.000 2.008 16 Q HA -0.189 4.181 4.340 0.050 0.000 0.196 16 Q C 2.265 178.329 176.000 0.106 0.000 0.973 16 Q CA 2.721 58.558 55.803 0.055 0.000 0.826 16 Q CB 0.204 28.966 28.738 0.041 0.000 0.894 16 Q HN -0.046 8.074 8.270 0.019 0.161 0.439 17 M N -0.954 118.699 119.600 0.088 0.000 2.374 17 M HA -0.193 4.405 4.480 0.196 0.000 0.264 17 M C 1.705 178.069 176.300 0.106 0.000 1.067 17 M CA 1.439 56.805 55.300 0.109 0.000 1.103 17 M CB -0.279 32.341 32.600 0.034 0.000 1.402 17 M HN -0.450 7.870 8.290 0.049 0.000 0.444 18 A N -0.684 122.175 122.820 0.065 0.000 1.940 18 A HA -0.393 3.952 4.320 0.041 0.000 0.219 18 A C 2.061 179.675 177.584 0.050 0.000 1.176 18 A CA 3.440 55.505 52.037 0.047 0.000 0.631 18 A CB -1.177 17.839 19.000 0.027 0.000 0.814 18 A HN -0.215 7.939 8.150 0.051 0.026 0.446 19 Q N -1.304 118.524 119.800 0.046 0.000 1.993 19 Q HA -0.327 4.005 4.340 -0.013 0.000 0.202 19 Q C 2.384 178.385 176.000 0.001 0.000 0.984 19 Q CA 3.464 59.264 55.803 -0.004 0.000 0.837 19 Q CB -0.078 28.628 28.738 -0.054 0.000 0.902 19 Q HN -0.585 7.706 8.270 0.058 0.014 0.423 20 Y N -0.434 119.869 120.300 0.004 0.000 2.165 20 Y HA -0.462 4.095 4.550 0.013 0.000 0.286 20 Y C 1.944 177.846 175.900 0.004 0.000 1.155 20 Y CA 3.536 61.639 58.100 0.005 0.000 1.164 20 Y CB -0.475 37.982 38.460 -0.005 0.000 0.978 20 Y HN -0.708 7.709 8.280 0.227 0.000 0.513 21 A N -1.345 121.574 122.820 0.167 0.000 1.908 21 A HA -0.457 3.911 4.320 0.080 0.000 0.218 21 A C 1.473 179.097 177.584 0.067 0.000 1.181 21 A CA 3.072 55.162 52.037 0.088 0.000 0.627 21 A CB -0.884 18.148 19.000 0.054 0.000 0.818 21 A HN 0.631 8.884 8.150 0.173 0.000 0.445 22 A N -1.871 120.981 122.820 0.054 0.000 1.902 22 A HA -0.314 4.028 4.320 0.037 0.000 0.217 22 A C 2.142 179.755 177.584 0.048 0.000 1.181 22 A CA 2.861 54.921 52.037 0.039 0.000 0.623 22 A CB -0.781 18.232 19.000 0.020 0.000 0.818 22 A HN -0.075 8.108 8.150 0.055 0.000 0.443 23 E N -0.402 119.827 120.200 0.048 0.000 2.070 23 E HA -0.399 3.977 4.350 0.043 0.000 0.197 23 E C 2.269 178.948 176.600 0.132 0.000 1.004 23 E CA 3.169 59.607 56.400 0.063 0.000 0.805 23 E CB -0.188 29.524 29.700 0.020 0.000 0.744 23 E HN -0.015 8.199 8.360 0.035 0.167 0.451 24 L N -0.339 120.963 121.223 0.132 0.000 2.046 24 L HA -0.359 4.078 4.340 0.162 0.000 0.208 24 L C 1.439 178.393 176.870 0.139 0.000 1.077 24 L CA 3.450 58.367 54.840 0.128 0.000 0.747 24 L CB -0.137 41.960 42.059 0.063 0.000 0.896 24 L HN 0.176 8.481 8.230 0.125 0.000 0.432 25 R N -2.092 118.465 120.500 0.096 0.000 2.117 25 R HA -0.398 3.992 4.340 0.083 0.000 0.243 25 R C 2.107 178.463 176.300 0.092 0.000 1.143 25 R CA 3.473 59.622 56.100 0.082 0.000 0.968 25 R CB -0.517 29.815 30.300 0.053 0.000 0.863 25 R HN -0.388 7.929 8.270 0.080 0.000 0.444 26 R N -2.454 118.103 120.500 0.095 0.000 2.062 26 R HA -0.274 4.095 4.340 0.048 0.000 0.229 26 R C 2.363 178.718 176.300 0.091 0.000 1.128 26 R CA 2.905 59.048 56.100 0.072 0.000 0.960 26 R CB -0.517 29.812 30.300 0.048 0.000 0.855 26 R HN -0.865 7.341 8.270 0.097 0.123 0.432 27 Y N 2.080 122.395 120.300 0.024 0.000 2.139 27 Y HA -0.461 4.103 4.550 0.023 0.000 0.282 27 Y C 2.032 177.949 175.900 0.028 0.000 1.179 27 Y CA 3.797 61.914 58.100 0.028 0.000 1.161 27 Y CB -0.093 38.390 38.460 0.038 0.000 0.970 27 Y HN -0.232 8.143 8.280 0.263 0.063 0.511 28 I N -3.031 117.685 120.570 0.243 0.000 2.151 28 I HA -0.489 3.951 4.170 0.197 -0.151 0.243 28 I C 2.337 178.506 176.117 0.086 0.000 1.080 28 I CA 1.662 63.059 61.300 0.162 0.000 1.339 28 I CB -1.672 36.405 38.000 0.129 0.000 1.039 28 I HN -0.233 8.119 8.210 0.242 0.003 0.409 29 N N -0.044 118.688 118.700 0.053 0.000 2.069 29 N HA -0.299 4.454 4.740 0.022 0.000 0.191 29 N C 2.110 177.611 175.510 -0.015 0.000 1.031 29 N CA 2.851 55.912 53.050 0.018 0.000 0.852 29 N CB -0.234 38.260 38.487 0.013 0.000 1.018 29 N HN -0.605 7.814 8.380 0.065 0.000 0.423 30 M N -2.385 117.181 119.600 -0.057 0.000 2.549 30 M HA -0.184 4.238 4.480 -0.097 0.000 0.260 30 M C 1.742 177.959 176.300 -0.138 0.000 1.076 30 M CA 2.534 57.754 55.300 -0.133 0.000 1.090 30 M CB 0.052 32.505 32.600 -0.245 0.000 1.418 30 M HN -0.421 7.842 8.290 -0.045 0.000 0.486 31 L N -3.259 117.932 121.223 -0.053 0.000 2.664 31 L HA 0.185 4.519 4.340 -0.010 0.000 0.233 31 L C -0.259 176.627 176.870 0.028 0.000 1.113 31 L CA -0.013 54.839 54.840 0.020 0.000 0.896 31 L CB 0.440 42.598 42.059 0.166 0.000 1.163 31 L HN -0.289 7.769 8.230 -0.011 0.166 0.497 32 T N -1.288 113.276 114.554 0.017 0.000 5.060 32 T HA -0.373 3.985 4.350 0.015 0.000 0.309 32 T C -0.552 174.164 174.700 0.026 0.000 1.248 32 T CA 2.156 64.265 62.100 0.016 0.000 2.322 32 T CB -1.161 67.710 68.868 0.005 0.000 1.982 32 T HN -0.474 7.596 8.240 0.009 0.175 0.955 33 R N -2.808 117.719 120.500 0.045 0.000 2.692 33 R HA 0.392 4.751 4.340 0.031 0.000 0.269 33 R C -2.983 173.361 176.300 0.073 0.000 1.030 33 R CA -2.513 53.612 56.100 0.043 0.000 0.882 33 R CB 3.579 33.895 30.300 0.026 0.000 1.250 33 R HN -0.609 7.643 8.270 0.061 0.055 0.465 34 P HA 0.230 4.737 4.420 0.146 0.000 0.274 34 P C -0.570 176.798 177.300 0.113 0.000 1.237 34 P CA -0.662 62.513 63.100 0.126 0.000 0.793 34 P CB 1.358 33.169 31.700 0.185 0.000 0.977 35 R N 0.576 121.171 120.500 0.158 0.000 2.250 35 R HA 0.005 4.388 4.340 0.072 0.000 0.194 35 R C -0.629 175.784 176.300 0.188 0.000 0.927 35 R CA 0.368 56.534 56.100 0.110 0.000 1.052 35 R CB 0.314 30.634 30.300 0.033 0.000 1.055 35 R HN 0.377 8.754 8.270 0.178 0.000 0.537 36 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 36 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 36 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 36 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 36 Y HN 0.000 8.489 8.280 0.348 0.000 0.758