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 1hj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADKPDLGEIN SFDKAKLKKT ETQEKNTLPT KETIEQEKQA K 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 4.321 4.320 0.001 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 3.268 123.669 120.400 0.001 0.000 3.057 2 D HA 0.091 4.732 4.640 0.002 0.000 0.246 2 D C -1.308 174.992 176.300 0.001 0.000 1.238 2 D CA 0.023 54.024 54.000 0.001 0.000 0.949 2 D CB -0.594 40.206 40.800 0.000 0.000 1.086 2 D HN 0.300 8.670 8.370 0.001 0.000 0.487 3 K N -0.281 120.120 120.400 0.002 0.000 2.606 3 K HA 0.392 4.712 4.320 -0.000 0.000 0.196 3 K C -1.648 174.954 176.600 0.004 0.000 1.048 3 K CA -2.259 54.029 56.287 0.001 0.000 1.017 3 K CB 0.420 32.920 32.500 0.001 0.000 1.413 3 K HN -0.699 7.478 8.250 0.002 0.074 0.568 4 P HA 0.078 4.503 4.420 0.009 0.000 0.255 4 P C -0.256 177.049 177.300 0.009 0.000 1.301 4 P CA -0.089 63.015 63.100 0.008 0.000 0.817 4 P CB 0.237 31.941 31.700 0.007 0.000 1.259 5 D N 0.772 121.175 120.400 0.005 0.000 2.120 5 D HA -0.360 4.280 4.640 -0.000 0.000 0.191 5 D C 1.838 178.146 176.300 0.014 0.000 0.994 5 D CA 2.984 56.986 54.000 0.003 0.000 0.838 5 D CB -1.342 39.455 40.800 -0.004 0.000 0.976 5 D HN 0.399 8.650 8.370 0.003 0.121 0.447 6 L N -0.193 121.040 121.223 0.017 0.000 2.283 6 L HA -0.285 4.076 4.340 0.034 0.000 0.217 6 L C 1.754 178.646 176.870 0.037 0.000 1.104 6 L CA 2.638 57.495 54.840 0.028 0.000 0.772 6 L CB -0.135 41.937 42.059 0.022 0.000 0.899 6 L HN 0.193 8.429 8.230 0.012 0.000 0.439 7 G N -2.339 106.479 108.800 0.030 0.000 2.496 7 G HA2 -0.277 3.730 3.960 0.026 0.000 0.214 7 G HA3 -0.277 3.703 3.960 0.033 0.000 0.214 7 G C 0.683 175.611 174.900 0.048 0.000 1.234 7 G CA 1.582 46.702 45.100 0.033 0.000 0.807 7 G HN -0.279 7.842 8.290 0.022 0.183 0.543 8 E N 2.030 122.255 120.200 0.042 0.000 2.187 8 E HA -0.483 3.900 4.350 0.056 0.000 0.199 8 E C 2.580 179.241 176.600 0.103 0.000 1.004 8 E CA 2.759 59.192 56.400 0.055 0.000 0.813 8 E CB -0.270 29.447 29.700 0.029 0.000 0.736 8 E HN -0.417 7.960 8.360 0.029 0.000 0.468 9 I N -0.091 120.539 120.570 0.101 0.000 2.193 9 I HA -0.472 3.848 4.170 0.251 0.000 0.240 9 I C 0.536 176.811 176.117 0.264 0.000 1.084 9 I CA 3.396 64.818 61.300 0.203 0.000 1.365 9 I CB 0.139 38.214 38.000 0.123 0.000 1.064 9 I HN 0.147 8.376 8.210 0.063 0.019 0.410 10 N N 0.678 119.461 118.700 0.139 0.000 2.137 10 N HA -0.422 4.563 4.740 0.083 -0.195 0.190 10 N C 2.528 178.077 175.510 0.064 0.000 1.017 10 N CA 3.282 56.384 53.050 0.086 0.000 0.859 10 N CB -0.189 38.327 38.487 0.049 0.000 1.002 10 N HN -0.174 8.268 8.380 0.103 0.000 0.428 11 S N -0.084 115.665 115.700 0.082 0.000 2.383 11 S HA -0.303 4.181 4.470 0.024 0.000 0.227 11 S C 1.385 176.027 174.600 0.070 0.000 1.026 11 S CA 3.871 62.106 58.200 0.059 0.000 0.981 11 S CB 0.016 63.255 63.200 0.065 0.000 0.818 11 S HN -0.177 8.183 8.310 0.092 0.005 0.472 12 F N 2.033 121.983 119.950 -0.000 0.000 2.134 12 F HA -0.381 4.146 4.527 -0.000 0.000 0.299 12 F C 0.661 176.461 175.800 -0.000 0.000 1.097 12 F CA 2.539 60.539 58.000 -0.000 0.000 1.264 12 F CB 0.038 39.038 39.000 -0.000 0.000 1.001 12 F HN -0.328 8.050 8.300 0.298 0.102 0.479 13 D N -0.435 119.592 120.400 -0.622 0.000 2.084 13 D HA -0.400 3.528 4.640 -1.186 0.000 0.196 13 D C 2.427 178.505 176.300 -0.370 0.000 0.985 13 D CA 3.464 57.052 54.000 -0.687 0.000 0.826 13 D CB -0.510 40.128 40.800 -0.270 0.000 0.978 13 D HN 0.186 8.497 8.370 -0.099 0.000 0.456 14 K N -1.217 119.066 120.400 -0.195 0.000 2.280 14 K HA -0.284 3.965 4.320 -0.118 0.000 0.202 14 K C 2.346 178.874 176.600 -0.120 0.000 1.047 14 K CA 2.599 58.813 56.287 -0.122 0.000 0.942 14 K CB -0.259 32.203 32.500 -0.063 0.000 0.739 14 K HN -0.295 7.871 8.250 -0.140 0.000 0.457 15 A N 0.300 123.038 122.820 -0.137 0.000 1.831 15 A HA -0.137 4.150 4.320 -0.056 0.000 0.213 15 A C 1.473 178.987 177.584 -0.116 0.000 1.223 15 A CA 2.892 54.877 52.037 -0.088 0.000 0.604 15 A CB -0.782 18.198 19.000 -0.033 0.000 0.878 15 A HN 0.159 8.062 8.150 -0.169 0.145 0.450 16 K N -0.094 120.191 120.400 -0.192 0.000 2.127 16 K HA -0.336 3.938 4.320 -0.077 0.000 0.208 16 K C 2.286 178.806 176.600 -0.134 0.000 1.047 16 K CA 3.071 59.263 56.287 -0.159 0.000 0.927 16 K CB -0.119 32.228 32.500 -0.255 0.000 0.716 16 K HN -0.472 7.608 8.250 -0.284 0.000 0.450 17 L N -1.968 119.155 121.223 -0.168 0.000 2.083 17 L HA -0.075 4.207 4.340 -0.098 0.000 0.209 17 L C 1.971 178.797 176.870 -0.074 0.000 1.083 17 L CA 3.311 58.084 54.840 -0.113 0.000 0.752 17 L CB -1.003 40.986 42.059 -0.118 0.000 0.899 17 L HN 0.039 8.121 8.230 -0.234 0.008 0.433 18 K N -0.800 119.558 120.400 -0.069 0.000 1.991 18 K HA -0.314 3.983 4.320 -0.039 0.000 0.207 18 K C 2.258 178.838 176.600 -0.035 0.000 1.045 18 K CA 3.372 59.632 56.287 -0.044 0.000 0.937 18 K CB -0.491 31.987 32.500 -0.037 0.000 0.720 18 K HN -0.192 7.810 8.250 -0.085 0.197 0.438 19 K N -2.062 118.318 120.400 -0.033 0.000 2.218 19 K HA -0.351 3.959 4.320 -0.016 0.000 0.205 19 K C 2.269 178.856 176.600 -0.022 0.000 1.046 19 K CA 3.429 59.703 56.287 -0.021 0.000 0.933 19 K CB -0.177 32.314 32.500 -0.015 0.000 0.728 19 K HN -0.079 8.147 8.250 -0.040 0.000 0.454 20 T N -0.494 114.041 114.554 -0.031 0.000 2.770 20 T HA -0.163 4.176 4.350 -0.019 0.000 0.258 20 T C 1.702 176.388 174.700 -0.023 0.000 1.039 20 T CA 3.613 65.697 62.100 -0.027 0.000 1.143 20 T CB -0.656 68.190 68.868 -0.035 0.000 0.866 20 T HN -0.140 7.938 8.240 -0.043 0.136 0.428 21 E N 2.020 122.204 120.200 -0.027 0.000 2.058 21 E HA -0.378 3.960 4.350 -0.019 0.000 0.194 21 E C 2.608 179.198 176.600 -0.016 0.000 0.997 21 E CA 3.088 59.476 56.400 -0.021 0.000 0.801 21 E CB -1.026 28.660 29.700 -0.023 0.000 0.746 21 E HN 0.027 8.367 8.360 -0.034 0.000 0.450 22 T N 1.447 115.992 114.554 -0.016 0.000 2.867 22 T HA -0.366 3.977 4.350 -0.011 0.000 0.268 22 T C 1.812 176.506 174.700 -0.010 0.000 1.057 22 T CA 4.172 66.265 62.100 -0.012 0.000 1.136 22 T CB -0.357 68.504 68.868 -0.012 0.000 0.874 22 T HN -0.051 8.178 8.240 -0.020 0.000 0.466 23 Q N 2.645 122.439 119.800 -0.010 0.000 1.967 23 Q HA -0.301 4.173 4.340 -0.006 -0.138 0.202 23 Q C 2.177 178.173 176.000 -0.006 0.000 0.985 23 Q CA 3.221 59.019 55.803 -0.007 0.000 0.839 23 Q CB -0.490 28.244 28.738 -0.007 0.000 0.906 23 Q HN -0.276 7.769 8.270 -0.013 0.217 0.423 24 E N -0.865 119.331 120.200 -0.008 0.000 2.147 24 E HA -0.422 3.925 4.350 -0.005 0.000 0.199 24 E C 2.370 178.966 176.600 -0.006 0.000 1.005 24 E CA 3.401 59.797 56.400 -0.007 0.000 0.810 24 E CB -0.291 29.404 29.700 -0.008 0.000 0.736 24 E HN -0.260 8.094 8.360 -0.010 0.000 0.460 25 K N -1.991 118.405 120.400 -0.007 0.000 2.063 25 K HA -0.304 4.013 4.320 -0.006 0.000 0.208 25 K C 1.276 177.873 176.600 -0.005 0.000 1.048 25 K CA 2.369 58.653 56.287 -0.006 0.000 0.928 25 K CB -0.339 32.157 32.500 -0.007 0.000 0.713 25 K HN -0.365 7.788 8.250 -0.008 0.092 0.442 26 N N -2.734 115.964 118.700 -0.004 0.000 2.409 26 N HA -0.119 4.619 4.740 -0.003 0.000 0.179 26 N C 1.826 177.334 175.510 -0.003 0.000 1.032 26 N CA 2.048 55.096 53.050 -0.003 0.000 0.898 26 N CB 0.039 38.524 38.487 -0.003 0.000 0.971 26 N HN -0.202 8.075 8.380 -0.005 0.100 0.441 27 T N 1.642 116.194 114.554 -0.003 0.000 2.942 27 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 27 T C 0.471 175.170 174.700 -0.002 0.000 1.062 27 T CA 2.801 64.900 62.100 -0.002 0.000 1.139 27 T CB 0.659 69.526 68.868 -0.002 0.000 0.883 27 T HN -0.137 7.961 8.240 -0.003 0.140 0.468 28 L N -0.114 121.107 121.223 -0.003 0.000 2.839 28 L HA 0.496 4.835 4.340 -0.002 0.000 0.259 28 L C -2.016 174.853 176.870 -0.003 0.000 1.369 28 L CA -2.287 52.552 54.840 -0.002 0.000 0.845 28 L CB -0.363 41.694 42.059 -0.003 0.000 1.181 28 L HN -0.631 7.580 8.230 -0.003 0.017 0.529 29 P HA 0.162 4.617 4.420 -0.003 -0.036 0.255 29 P C -1.006 176.292 177.300 -0.002 0.000 1.427 29 P CA 0.563 63.662 63.100 -0.003 0.000 0.863 29 P CB 0.082 31.781 31.700 -0.002 0.000 1.444 30 T N -5.084 109.469 114.554 -0.002 0.000 4.049 30 T HA -0.153 4.196 4.350 -0.002 0.000 0.333 30 T C 0.764 175.463 174.700 -0.002 0.000 0.813 30 T CA 1.084 63.183 62.100 -0.002 0.000 1.290 30 T CB -0.124 68.743 68.868 -0.002 0.000 0.886 30 T HN -0.535 7.579 8.240 -0.002 0.124 0.484 31 K N 1.770 122.169 120.400 -0.001 0.000 2.366 31 K HA -0.298 4.022 4.320 -0.001 0.000 0.202 31 K C 1.993 178.592 176.600 -0.001 0.000 1.045 31 K CA 2.579 58.866 56.287 -0.001 0.000 0.934 31 K CB -0.554 31.946 32.500 -0.001 0.000 0.746 31 K HN 0.244 8.493 8.250 -0.001 0.000 0.470 32 E N 0.156 120.355 120.200 -0.002 0.000 2.130 32 E HA -0.328 4.021 4.350 -0.002 0.000 0.196 32 E C 1.873 178.472 176.600 -0.002 0.000 0.998 32 E CA 3.012 59.411 56.400 -0.002 0.000 0.806 32 E CB -0.506 29.193 29.700 -0.002 0.000 0.738 32 E HN 0.106 8.394 8.360 -0.002 0.071 0.459 33 T N 0.582 115.135 114.554 -0.002 0.000 2.718 33 T HA -0.360 4.111 4.350 -0.001 -0.122 0.266 33 T C 1.986 176.686 174.700 -0.001 0.000 1.033 33 T CA 3.939 66.038 62.100 -0.001 0.000 1.151 33 T CB -0.267 68.600 68.868 -0.001 0.000 0.853 33 T HN -0.215 7.946 8.240 -0.002 0.078 0.466 34 I N 0.166 120.736 120.570 -0.001 0.000 2.202 34 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 34 I C 1.384 177.500 176.117 -0.001 0.000 1.091 34 I CA 2.821 64.121 61.300 -0.001 0.000 1.368 34 I CB -0.783 37.217 38.000 -0.001 0.000 1.058 34 I HN -0.232 7.955 8.210 -0.001 0.023 0.410 35 E N -0.814 119.386 120.200 -0.001 0.000 2.150 35 E HA -0.367 3.983 4.350 -0.001 0.000 0.193 35 E C 2.605 179.205 176.600 -0.001 0.000 0.985 35 E CA 3.353 59.753 56.400 -0.001 0.000 0.814 35 E CB -0.194 29.505 29.700 -0.001 0.000 0.752 35 E HN -0.182 8.102 8.360 -0.001 0.075 0.466 36 Q N -2.881 116.918 119.800 -0.001 0.000 2.311 36 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 36 Q C 2.507 178.506 176.000 -0.001 0.000 0.954 36 Q CA 2.445 58.247 55.803 -0.001 0.000 0.885 36 Q CB -0.271 28.466 28.738 -0.002 0.000 0.963 36 Q HN 0.022 8.273 8.270 -0.001 0.018 0.471 37 E N 1.036 121.236 120.200 -0.001 0.000 2.051 37 E HA -0.327 4.023 4.350 -0.001 0.000 0.189 37 E C 1.738 178.338 176.600 -0.001 0.000 0.979 37 E CA 3.106 59.506 56.400 -0.001 0.000 0.803 37 E CB -0.061 29.638 29.700 -0.001 0.000 0.761 37 E HN 0.050 8.251 8.360 -0.001 0.159 0.451 38 K N -0.908 119.492 120.400 -0.001 0.000 2.097 38 K HA -0.266 4.053 4.320 -0.001 0.000 0.206 38 K C 2.351 178.950 176.600 -0.001 0.000 1.049 38 K CA 2.609 58.895 56.287 -0.001 0.000 0.933 38 K CB -0.108 32.392 32.500 -0.001 0.000 0.717 38 K HN -0.382 7.868 8.250 -0.001 0.000 0.442 39 Q N -2.712 117.088 119.800 -0.001 0.000 2.311 39 Q HA -0.123 4.217 4.340 -0.001 0.000 0.203 39 Q C 1.291 177.290 176.000 -0.001 0.000 0.954 39 Q CA 1.730 57.532 55.803 -0.001 0.000 0.885 39 Q CB 0.642 29.379 28.738 -0.001 0.000 0.963 39 Q HN -0.339 7.853 8.270 -0.001 0.077 0.471 40 A N -1.537 121.283 122.820 -0.001 0.000 2.016 40 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 40 A C 0.268 177.852 177.584 -0.001 0.000 1.162 40 A CA 0.765 52.801 52.037 -0.001 0.000 0.662 40 A CB 0.427 19.426 19.000 -0.001 0.000 0.812 40 A HN -0.195 7.702 8.150 -0.001 0.253 0.450 41 K N 0.000 120.400 120.400 -0.001 0.000 0.000 41 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 41 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 41 K CB 0.000 32.500 32.500 -0.001 0.000 0.000 41 K HN 0.000 8.107 8.250 -0.001 0.143 0.000