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 1t6f_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLYEALKENE KLHKEIEQKD NEIARLKKEN KELAEVA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.734 174.700 0.057 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.921 68.868 0.088 0.000 0.612 2 L N 0.460 121.724 121.223 0.068 0.000 2.042 2 L HA 0.084 4.423 4.340 -0.003 0.000 0.210 2 L C 2.256 179.183 176.870 0.095 0.000 1.076 2 L CA 2.019 56.899 54.840 0.066 0.000 0.749 2 L CB -1.345 40.753 42.059 0.065 0.000 0.893 2 L HN 0.807 nan 8.230 nan 0.000 0.432 3 Y N 0.748 121.051 120.300 0.006 0.000 2.165 3 Y HA -0.265 4.284 4.550 -0.002 0.000 0.286 3 Y C 2.399 178.302 175.900 0.006 0.000 1.155 3 Y CA 2.242 60.346 58.100 0.007 0.000 1.164 3 Y CB -0.318 38.145 38.460 0.005 0.000 0.978 3 Y HN 0.410 nan 8.280 nan 0.000 0.513 4 E N -0.129 120.032 120.200 -0.064 0.000 2.085 4 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 4 E C 2.382 178.895 176.600 -0.145 0.000 0.994 4 E CA 1.106 57.415 56.400 -0.151 0.000 0.801 4 E CB -0.366 29.315 29.700 -0.032 0.000 0.743 4 E HN 0.579 nan 8.360 nan 0.000 0.453 5 A N 1.120 123.895 122.820 -0.075 0.000 1.902 5 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 5 A C 2.197 179.735 177.584 -0.077 0.000 1.181 5 A CA 1.041 53.042 52.037 -0.060 0.000 0.623 5 A CB -0.612 18.373 19.000 -0.024 0.000 0.818 5 A HN 0.125 nan 8.150 nan 0.000 0.443 6 L N -0.701 120.475 121.223 -0.078 0.000 2.093 6 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 6 L C 2.535 179.338 176.870 -0.112 0.000 1.085 6 L CA 1.212 56.016 54.840 -0.060 0.000 0.755 6 L CB -0.444 41.606 42.059 -0.014 0.000 0.904 6 L HN 0.260 nan 8.230 nan 0.000 0.435 7 K N -0.006 120.248 120.400 -0.244 0.000 2.057 7 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 7 K C 2.011 178.525 176.600 -0.145 0.000 1.049 7 K CA 1.093 57.229 56.287 -0.252 0.000 0.931 7 K CB -0.191 32.044 32.500 -0.441 0.000 0.714 7 K HN 0.275 nan 8.250 nan 0.000 0.440 8 E N 0.962 121.083 120.200 -0.132 0.000 2.106 8 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 8 E C 1.758 178.301 176.600 -0.096 0.000 0.984 8 E CA 0.796 57.138 56.400 -0.097 0.000 0.806 8 E CB -0.330 29.319 29.700 -0.084 0.000 0.750 8 E HN 0.253 nan 8.360 nan 0.000 0.458 9 N N 1.113 119.756 118.700 -0.096 0.000 2.120 9 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 9 N C 1.789 177.232 175.510 -0.112 0.000 1.024 9 N CA 1.173 54.140 53.050 -0.138 0.000 0.852 9 N CB -0.310 38.126 38.487 -0.084 0.000 1.003 9 N HN 0.177 nan 8.380 nan 0.000 0.424 10 E N 1.625 121.833 120.200 0.013 0.000 2.077 10 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 10 E C 1.783 178.406 176.600 0.038 0.000 0.989 10 E CA 1.298 57.753 56.400 0.092 0.000 0.800 10 E CB -0.137 29.594 29.700 0.052 0.000 0.746 10 E HN 0.338 nan 8.360 nan 0.000 0.452 11 K N 0.028 120.416 120.400 -0.020 0.000 2.063 11 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 11 K C 2.155 178.735 176.600 -0.032 0.000 1.048 11 K CA 1.606 57.878 56.287 -0.024 0.000 0.928 11 K CB -0.246 32.229 32.500 -0.042 0.000 0.713 11 K HN 0.241 nan 8.250 nan 0.000 0.442 12 L N 0.168 121.340 121.223 -0.085 0.000 2.093 12 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 12 L C 2.639 179.453 176.870 -0.094 0.000 1.085 12 L CA 0.947 55.718 54.840 -0.116 0.000 0.755 12 L CB -0.752 41.194 42.059 -0.187 0.000 0.904 12 L HN 0.331 nan 8.230 nan 0.000 0.435 13 H N 0.762 119.823 119.070 -0.015 0.000 2.352 13 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 13 H C 2.244 177.566 175.328 -0.010 0.000 1.097 13 H CA 1.321 57.362 56.048 -0.011 0.000 1.311 13 H CB -0.037 29.718 29.762 -0.011 0.000 1.377 13 H HN 0.320 nan 8.280 nan 0.000 0.504 14 K N 0.528 120.993 120.400 0.109 0.000 2.097 14 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 14 K C 2.195 178.816 176.600 0.034 0.000 1.049 14 K CA 1.068 57.389 56.287 0.057 0.000 0.933 14 K CB 0.050 32.572 32.500 0.036 0.000 0.717 14 K HN 0.370 nan 8.250 nan 0.000 0.442 15 E N 1.187 121.399 120.200 0.020 0.000 2.106 15 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 15 E C 1.941 178.548 176.600 0.011 0.000 0.984 15 E CA 0.795 57.199 56.400 0.006 0.000 0.806 15 E CB 0.028 29.722 29.700 -0.010 0.000 0.750 15 E HN 0.223 nan 8.360 nan 0.000 0.458 16 I N 1.090 121.672 120.570 0.020 0.000 2.226 16 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 16 I C 2.257 178.392 176.117 0.029 0.000 1.100 16 I CA 1.308 62.624 61.300 0.026 0.000 1.374 16 I CB -0.237 37.788 38.000 0.043 0.000 1.057 16 I HN 0.172 nan 8.210 nan 0.000 0.413 17 E N 0.404 120.626 120.200 0.037 0.000 2.085 17 E HA -0.298 4.050 4.350 -0.003 0.000 0.194 17 E C 2.231 178.841 176.600 0.016 0.000 0.994 17 E CA 1.326 57.741 56.400 0.026 0.000 0.801 17 E CB -0.133 29.582 29.700 0.025 0.000 0.743 17 E HN 0.558 nan 8.360 nan 0.000 0.453 18 Q N 0.505 120.314 119.800 0.015 0.000 2.079 18 Q HA -0.133 4.205 4.340 -0.003 0.000 0.200 18 Q C 2.027 178.032 176.000 0.007 0.000 0.974 18 Q CA 1.147 56.956 55.803 0.009 0.000 0.840 18 Q CB 0.029 28.772 28.738 0.007 0.000 0.898 18 Q HN 0.129 nan 8.270 nan 0.000 0.430 19 K N 0.277 120.681 120.400 0.007 0.000 2.155 19 K HA -0.110 4.208 4.320 -0.003 0.000 0.203 19 K C 1.501 178.104 176.600 0.006 0.000 1.052 19 K CA 1.056 57.346 56.287 0.005 0.000 0.948 19 K CB 0.141 32.642 32.500 0.003 0.000 0.728 19 K HN 0.132 nan 8.250 nan 0.000 0.448 20 D N 0.673 121.078 120.400 0.008 0.000 2.117 20 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 20 D C 1.603 177.907 176.300 0.006 0.000 0.987 20 D CA 0.883 54.888 54.000 0.008 0.000 0.829 20 D CB -0.275 40.532 40.800 0.011 0.000 0.961 20 D HN 0.201 nan 8.370 nan 0.000 0.460 21 N N 0.992 119.696 118.700 0.006 0.000 2.142 21 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 21 N C 1.677 177.189 175.510 0.003 0.000 1.023 21 N CA 0.872 53.925 53.050 0.005 0.000 0.852 21 N CB 0.136 38.626 38.487 0.005 0.000 0.998 21 N HN 0.246 nan 8.380 nan 0.000 0.424 22 E N 0.513 120.715 120.200 0.003 0.000 2.077 22 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 22 E C 2.208 178.809 176.600 0.002 0.000 0.989 22 E CA 0.942 57.343 56.400 0.002 0.000 0.800 22 E CB -0.028 29.673 29.700 0.002 0.000 0.746 22 E HN 0.409 nan 8.360 nan 0.000 0.452 23 I N 0.841 121.413 120.570 0.002 0.000 2.226 23 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 23 I C 2.557 178.676 176.117 0.002 0.000 1.100 23 I CA 1.042 62.343 61.300 0.002 0.000 1.374 23 I CB -0.317 37.684 38.000 0.002 0.000 1.057 23 I HN 0.192 nan 8.210 nan 0.000 0.413 24 A N 0.773 123.595 122.820 0.002 0.000 1.902 24 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 24 A C 2.407 179.992 177.584 0.002 0.000 1.181 24 A CA 1.367 53.406 52.037 0.002 0.000 0.623 24 A CB -0.517 18.485 19.000 0.002 0.000 0.818 24 A HN 0.303 nan 8.150 nan 0.000 0.443 25 R N -0.709 119.792 120.500 0.002 0.000 2.081 25 R HA -0.030 4.308 4.340 -0.003 0.000 0.235 25 R C 2.039 178.340 176.300 0.001 0.000 1.131 25 R CA 1.432 57.532 56.100 0.001 0.000 0.960 25 R CB -0.522 29.779 30.300 0.001 0.000 0.856 25 R HN 0.497 nan 8.270 nan 0.000 0.436 26 L N 0.728 121.951 121.223 0.001 0.000 2.141 26 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 26 L C 2.298 179.168 176.870 0.001 0.000 1.094 26 L CA 1.342 56.182 54.840 0.001 0.000 0.763 26 L CB -0.213 41.846 42.059 0.001 0.000 0.908 26 L HN 0.125 nan 8.230 nan 0.000 0.437 27 K N -0.042 120.358 120.400 0.001 0.000 2.097 27 K HA -0.207 4.111 4.320 -0.003 0.000 0.205 27 K C 2.151 178.751 176.600 0.001 0.000 1.050 27 K CA 1.142 57.429 56.287 0.001 0.000 0.938 27 K CB -0.033 32.467 32.500 0.001 0.000 0.718 27 K HN 0.151 nan 8.250 nan 0.000 0.442 28 K N 1.535 121.936 120.400 0.001 0.000 2.057 28 K HA -0.206 4.112 4.320 -0.003 0.000 0.206 28 K C 2.115 178.716 176.600 0.001 0.000 1.050 28 K CA 1.487 57.775 56.287 0.001 0.000 0.935 28 K CB 0.065 32.566 32.500 0.001 0.000 0.715 28 K HN 0.123 nan 8.250 nan 0.000 0.439 29 E N 0.764 120.964 120.200 0.001 0.000 2.085 29 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 29 E C 1.934 178.534 176.600 0.000 0.000 0.994 29 E CA 1.366 57.766 56.400 0.000 0.000 0.801 29 E CB -0.201 29.499 29.700 0.000 0.000 0.743 29 E HN 0.350 nan 8.360 nan 0.000 0.453 30 N N 0.808 119.508 118.700 0.000 0.000 2.069 30 N HA -0.245 4.493 4.740 -0.003 0.000 0.191 30 N C 2.002 177.513 175.510 0.000 0.000 1.031 30 N CA 1.585 54.635 53.050 0.000 0.000 0.852 30 N CB -0.140 38.347 38.487 0.000 0.000 1.018 30 N HN 0.136 nan 8.380 nan 0.000 0.423 31 K N 0.785 121.185 120.400 0.000 0.000 2.057 31 K HA -0.132 4.186 4.320 -0.003 0.000 0.207 31 K C 1.787 178.387 176.600 0.000 0.000 1.049 31 K CA 1.435 57.722 56.287 0.000 0.000 0.931 31 K CB 0.015 32.516 32.500 0.000 0.000 0.714 31 K HN 0.276 nan 8.250 nan 0.000 0.440 32 E N 0.500 120.700 120.200 0.000 0.000 2.106 32 E HA -0.159 4.190 4.350 -0.003 0.000 0.192 32 E C 2.096 178.696 176.600 0.000 0.000 0.984 32 E CA 1.092 57.492 56.400 0.000 0.000 0.806 32 E CB -0.020 29.680 29.700 0.000 0.000 0.750 32 E HN 0.290 nan 8.360 nan 0.000 0.458 33 L N 0.487 121.710 121.223 0.000 0.000 2.109 33 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 33 L C 2.524 179.394 176.870 0.000 0.000 1.086 33 L CA 0.853 55.693 54.840 0.000 0.000 0.760 33 L CB -0.332 41.727 42.059 0.000 0.000 0.910 33 L HN 0.138 nan 8.230 nan 0.000 0.437 34 A N -0.267 122.553 122.820 0.000 0.000 1.969 34 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 34 A C 2.113 179.697 177.584 0.000 0.000 1.169 34 A CA 1.426 53.464 52.037 0.000 0.000 0.635 34 A CB -0.312 18.689 19.000 0.000 0.000 0.810 34 A HN 0.340 nan 8.150 nan 0.000 0.445 35 E N -0.484 119.716 120.200 0.000 0.000 2.051 35 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 35 E C 1.955 178.555 176.600 0.000 0.000 0.991 35 E CA 1.526 57.926 56.400 0.000 0.000 0.799 35 E CB -0.197 29.503 29.700 0.000 0.000 0.748 35 E HN 0.353 nan 8.360 nan 0.000 0.449 36 V N 0.767 120.681 119.914 0.000 0.000 2.453 36 V HA -0.057 4.061 4.120 -0.003 0.000 0.247 36 V C 1.245 177.339 176.094 0.000 0.000 1.048 36 V CA 0.963 63.263 62.300 0.000 0.000 1.049 36 V CB -0.551 31.272 31.823 0.000 0.000 0.672 36 V HN 0.283 nan 8.190 nan 0.000 0.457 37 A N 0.000 122.820 122.820 0.000 0.000 2.254 37 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 37 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 37 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 37 A HN 0.000 nan 8.150 nan 0.000 0.486