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 1h8b_1_B DATA FIRST_RESID 7 DATA SEQUENCE GKKAEAVATV VAAVDQARVR EPR 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 7 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.900 174.900 -0.000 0.000 0.946 7 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 8 K N 1.572 121.972 120.400 -0.000 0.000 2.076 8 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 8 K C 1.665 178.265 176.600 -0.000 0.000 1.051 8 K CA 1.690 57.977 56.287 -0.000 0.000 0.949 8 K CB 0.082 32.582 32.500 -0.000 0.000 0.726 8 K HN -0.003 8.247 8.250 -0.000 0.000 0.443 9 K N -1.136 119.264 120.400 -0.000 0.000 2.025 9 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 9 K C 1.865 178.465 176.600 -0.000 0.000 1.049 9 K CA 2.627 58.914 56.287 -0.000 0.000 0.933 9 K CB -0.283 32.217 32.500 -0.000 0.000 0.714 9 K HN 0.107 8.357 8.250 -0.000 0.000 0.438 10 A N -1.826 120.994 122.820 -0.000 0.000 1.908 10 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 10 A C 1.847 179.431 177.584 -0.000 0.000 1.181 10 A CA 2.845 54.882 52.037 -0.000 0.000 0.627 10 A CB -1.043 17.957 19.000 -0.000 0.000 0.818 10 A HN 0.136 8.286 8.150 -0.000 0.000 0.445 11 E N -1.553 118.647 120.200 -0.000 0.000 2.077 11 E HA -0.361 3.989 4.350 -0.000 0.000 0.193 11 E C 1.777 178.377 176.600 -0.000 0.000 0.989 11 E CA 3.046 59.446 56.400 -0.000 0.000 0.800 11 E CB -0.240 29.460 29.700 -0.000 0.000 0.746 11 E HN -0.480 7.874 8.360 -0.000 0.006 0.452 12 A N -1.257 121.563 122.820 -0.000 0.000 1.902 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 12 A C 2.248 179.832 177.584 -0.000 0.000 1.181 12 A CA 2.842 54.879 52.037 -0.000 0.000 0.623 12 A CB -0.664 18.336 19.000 -0.000 0.000 0.818 12 A HN -0.764 7.290 8.150 -0.000 0.096 0.443 13 V N -0.509 119.405 119.914 -0.000 0.000 2.343 13 V HA -0.519 3.601 4.120 -0.000 0.000 0.247 13 V C 1.801 177.895 176.094 -0.000 0.000 1.051 13 V CA 3.440 65.740 62.300 -0.000 0.000 1.036 13 V CB -1.133 30.690 31.823 -0.000 0.000 0.654 13 V HN -0.292 7.898 8.190 -0.000 0.000 0.451 14 A N -1.014 121.806 122.820 -0.000 0.000 1.940 14 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 14 A C 2.121 179.705 177.584 -0.000 0.000 1.176 14 A CA 3.657 55.694 52.037 -0.000 0.000 0.631 14 A CB -0.926 18.074 19.000 -0.000 0.000 0.814 14 A HN -0.054 8.090 8.150 -0.000 0.006 0.446 15 T N 1.241 115.795 114.554 -0.000 0.000 2.737 15 T HA -0.308 4.042 4.350 -0.000 0.000 0.265 15 T C 2.053 176.753 174.700 -0.000 0.000 1.038 15 T CA 4.005 66.105 62.100 -0.000 0.000 1.144 15 T CB -0.545 68.323 68.868 -0.000 0.000 0.866 15 T HN -0.576 7.567 8.240 -0.000 0.097 0.434 16 V N 2.269 122.183 119.914 -0.000 0.000 2.295 16 V HA -0.427 3.693 4.120 -0.000 0.000 0.246 16 V C 1.969 178.063 176.094 -0.000 0.000 1.049 16 V CA 4.407 66.707 62.300 -0.000 0.000 1.024 16 V CB -0.747 31.076 31.823 -0.000 0.000 0.648 16 V HN -0.047 8.143 8.190 -0.000 0.000 0.447 17 V N 0.418 120.332 119.914 -0.000 0.000 2.295 17 V HA -0.506 3.614 4.120 -0.000 0.000 0.246 17 V C 1.846 177.940 176.094 -0.000 0.000 1.049 17 V CA 3.272 65.572 62.300 -0.000 0.000 1.024 17 V CB -1.623 30.200 31.823 -0.000 0.000 0.648 17 V HN 0.558 8.633 8.190 -0.000 0.115 0.447 18 A N -0.882 121.938 122.820 -0.000 0.000 1.908 18 A HA -0.369 3.951 4.320 -0.000 0.000 0.218 18 A C 1.922 179.506 177.584 -0.000 0.000 1.181 18 A CA 3.326 55.363 52.037 -0.000 0.000 0.627 18 A CB -0.928 18.072 19.000 -0.000 0.000 0.818 18 A HN 0.214 8.251 8.150 -0.000 0.112 0.445 19 A N -2.095 120.725 122.820 -0.000 0.000 1.930 19 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 19 A C 2.093 179.677 177.584 -0.000 0.000 1.175 19 A CA 2.830 54.867 52.037 -0.000 0.000 0.627 19 A CB -0.620 18.380 19.000 -0.000 0.000 0.815 19 A HN -0.060 8.086 8.150 -0.000 0.004 0.443 20 V N -0.818 119.096 119.914 -0.000 0.000 2.358 20 V HA -0.510 3.610 4.120 -0.000 0.000 0.246 20 V C 1.788 177.882 176.094 -0.000 0.000 1.047 20 V CA 3.855 66.155 62.300 -0.000 0.000 1.035 20 V CB -0.664 31.159 31.823 -0.000 0.000 0.658 20 V HN -0.020 8.072 8.190 -0.000 0.098 0.452 21 D N -1.024 119.376 120.400 -0.000 0.000 2.178 21 D HA -0.325 4.315 4.640 -0.000 0.000 0.201 21 D C 2.414 178.714 176.300 -0.000 0.000 0.980 21 D CA 3.755 57.755 54.000 -0.000 0.000 0.842 21 D CB -0.078 40.722 40.800 -0.000 0.000 0.948 21 D HN -0.116 8.254 8.370 -0.000 0.000 0.472 22 Q N -0.932 118.868 119.800 -0.000 0.000 2.030 22 Q HA -0.303 4.037 4.340 -0.000 0.000 0.204 22 Q C 2.271 178.271 176.000 -0.000 0.000 0.986 22 Q CA 3.085 58.888 55.803 -0.000 0.000 0.843 22 Q CB 0.001 28.739 28.738 -0.000 0.000 0.904 22 Q HN -0.647 7.503 8.270 -0.000 0.119 0.420 23 A N -2.320 120.500 122.820 -0.000 0.000 1.969 23 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 23 A C 2.488 180.072 177.584 -0.000 0.000 1.169 23 A CA 2.477 54.514 52.037 -0.000 0.000 0.635 23 A CB -0.584 18.416 19.000 -0.000 0.000 0.810 23 A HN -0.626 7.524 8.150 -0.000 0.000 0.445 24 R N -0.488 120.012 120.500 -0.000 0.000 2.096 24 R HA -0.256 4.084 4.340 -0.000 0.000 0.235 24 R C 2.140 178.440 176.300 -0.000 0.000 1.127 24 R CA 2.797 58.897 56.100 -0.000 0.000 0.968 24 R CB 0.113 30.413 30.300 -0.000 0.000 0.861 24 R HN -0.458 7.718 8.270 -0.000 0.095 0.440 25 V N -2.091 117.823 119.914 -0.000 0.000 2.660 25 V HA -0.319 3.801 4.120 -0.000 0.000 0.257 25 V C 0.208 176.302 176.094 -0.000 0.000 1.088 25 V CA 2.689 64.989 62.300 -0.000 0.000 1.106 25 V CB -0.359 31.464 31.823 -0.000 0.000 0.686 25 V HN -0.229 7.949 8.190 -0.000 0.012 0.481 26 R N -1.897 118.603 120.500 -0.000 0.000 2.363 26 R HA -0.021 4.319 4.340 -0.000 0.000 0.236 26 R C -0.342 175.958 176.300 -0.000 0.000 0.966 26 R CA -0.544 55.556 56.100 -0.000 0.000 1.100 26 R CB 0.054 30.354 30.300 -0.000 0.000 1.125 26 R HN -0.814 7.287 8.270 -0.000 0.169 0.514 27 E N 0.972 121.172 120.200 -0.000 0.000 2.092 27 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 27 E C -1.510 175.090 176.600 -0.000 0.000 0.919 27 E CA -2.559 53.841 56.400 -0.000 0.000 0.760 27 E CB 1.562 31.262 29.700 -0.000 0.000 1.106 27 E HN -0.324 7.844 8.360 -0.000 0.192 0.408 28 P HA 0.012 4.432 4.420 -0.000 0.000 0.287 28 P C 0.021 177.321 177.300 -0.000 0.000 1.282 28 P CA -0.143 62.957 63.100 -0.000 0.000 0.804 28 P CB 0.467 32.167 31.700 -0.000 0.000 1.323 29 R N 0.000 120.500 120.500 -0.000 0.000 2.786 29 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 29 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 29 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 29 R HN 0.000 8.270 8.270 -0.000 0.000 0.535