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 2jo4_1_B DATA FIRST_RESID 24 DATA SEQUENCE AKAAAAAIKA IAAIIKAGGY 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 24 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 24 A C 0.000 177.584 177.584 -0.000 0.000 1.274 24 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 24 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 25 K N 0.190 120.590 120.400 0.000 0.000 2.442 25 K HA -0.167 4.153 4.320 0.000 0.000 0.198 25 K C 0.715 177.316 176.600 0.001 0.000 1.042 25 K CA 0.798 57.085 56.287 0.000 0.000 0.958 25 K CB -0.447 32.054 32.500 0.001 0.000 0.766 25 K HN 0.282 8.532 8.250 0.000 0.000 0.474 26 A N -1.502 121.318 122.820 0.001 0.000 2.234 26 A HA -0.123 4.199 4.320 0.002 0.000 0.216 26 A C 0.776 178.361 177.584 0.002 0.000 1.167 26 A CA 1.219 53.257 52.037 0.002 0.000 0.698 26 A CB -0.472 18.529 19.000 0.001 0.000 0.779 26 A HN -0.040 8.055 8.150 0.001 0.056 0.475 27 A N -0.866 121.954 122.820 0.001 0.000 1.822 27 A HA -0.267 4.053 4.320 0.000 0.000 0.214 27 A C 0.926 178.511 177.584 0.002 0.000 1.245 27 A CA 2.699 54.737 52.037 0.001 0.000 0.608 27 A CB -0.629 18.371 19.000 -0.000 0.000 0.896 27 A HN -0.457 7.578 8.150 0.001 0.116 0.457 28 A N -3.665 119.156 122.820 0.002 0.000 2.258 28 A HA -0.051 4.271 4.320 0.003 0.000 0.206 28 A C -0.063 177.523 177.584 0.004 0.000 1.222 28 A CA 0.974 53.013 52.037 0.003 0.000 0.822 28 A CB -1.266 17.735 19.000 0.002 0.000 0.804 28 A HN 0.345 8.496 8.150 0.001 0.000 0.483 29 A N -2.185 120.638 122.820 0.004 0.000 1.859 29 A HA -0.023 4.300 4.320 0.006 0.000 0.212 29 A C 1.613 179.201 177.584 0.007 0.000 1.238 29 A CA 1.983 54.023 52.037 0.005 0.000 0.613 29 A CB 0.275 19.277 19.000 0.005 0.000 0.904 29 A HN -0.577 7.457 8.150 0.004 0.118 0.457 30 A N -1.401 121.423 122.820 0.007 0.000 1.930 30 A HA -0.108 4.218 4.320 0.011 0.000 0.215 30 A C 2.170 179.760 177.584 0.011 0.000 1.176 30 A CA 2.738 54.780 52.037 0.009 0.000 0.632 30 A CB -0.249 18.755 19.000 0.008 0.000 0.819 30 A HN -0.623 7.530 8.150 0.005 0.000 0.445 31 I N -1.574 119.000 120.570 0.007 0.000 2.226 31 I HA -0.483 3.691 4.170 0.007 0.000 0.245 31 I C 1.842 177.965 176.117 0.011 0.000 1.100 31 I CA 2.530 63.834 61.300 0.007 0.000 1.374 31 I CB -1.391 36.611 38.000 0.002 0.000 1.057 31 I HN 0.436 8.649 8.210 0.005 0.000 0.413 32 K N -0.308 120.098 120.400 0.010 0.000 2.097 32 K HA -0.333 3.994 4.320 0.012 0.000 0.206 32 K C 2.356 178.966 176.600 0.016 0.000 1.049 32 K CA 3.362 59.656 56.287 0.012 0.000 0.933 32 K CB -0.353 32.153 32.500 0.009 0.000 0.717 32 K HN -0.113 8.117 8.250 0.008 0.025 0.442 33 A N -0.333 122.498 122.820 0.017 0.000 1.865 33 A HA -0.236 4.096 4.320 0.020 0.000 0.217 33 A C 1.968 179.571 177.584 0.032 0.000 1.191 33 A CA 2.920 54.970 52.037 0.022 0.000 0.623 33 A CB -0.738 18.274 19.000 0.020 0.000 0.826 33 A HN -0.604 7.554 8.150 0.014 0.000 0.444 34 I N -1.328 119.262 120.570 0.034 0.000 2.226 34 I HA -0.503 3.711 4.170 0.073 0.000 0.245 34 I C 1.405 177.556 176.117 0.057 0.000 1.100 34 I CA 3.103 64.433 61.300 0.051 0.000 1.374 34 I CB 0.067 38.089 38.000 0.037 0.000 1.057 34 I HN -0.213 7.932 8.210 0.025 0.081 0.413 35 A N -2.384 120.457 122.820 0.036 0.000 2.121 35 A HA -0.242 4.101 4.320 0.038 0.000 0.218 35 A C 0.912 178.521 177.584 0.042 0.000 1.154 35 A CA 2.752 54.810 52.037 0.035 0.000 0.679 35 A CB -0.956 18.055 19.000 0.019 0.000 0.795 35 A HN 0.637 8.689 8.150 0.026 0.114 0.458 36 A N -1.461 121.383 122.820 0.039 0.000 1.997 36 A HA -0.041 4.297 4.320 0.031 0.000 0.212 36 A C 1.840 179.449 177.584 0.042 0.000 1.178 36 A CA 2.222 54.279 52.037 0.034 0.000 0.698 36 A CB -0.202 18.812 19.000 0.023 0.000 0.842 36 A HN -0.544 7.452 8.150 0.038 0.177 0.458 37 I N -0.117 120.487 120.570 0.056 0.000 2.394 37 I HA -0.533 3.654 4.170 0.028 0.000 0.251 37 I C 1.842 178.020 176.117 0.102 0.000 1.136 37 I CA 4.129 65.466 61.300 0.061 0.000 1.425 37 I CB 0.000 38.044 38.000 0.072 0.000 1.079 37 I HN 0.127 8.287 8.210 0.057 0.085 0.425 38 I N 0.055 120.732 120.570 0.179 0.000 2.099 38 I HA -0.683 3.822 4.170 0.558 0.000 0.239 38 I C 1.469 177.679 176.117 0.155 0.000 1.066 38 I CA 4.738 66.210 61.300 0.287 0.000 1.324 38 I CB -0.516 37.609 38.000 0.208 0.000 1.037 38 I HN 0.597 8.788 8.210 0.143 0.106 0.401 39 K N -1.119 119.333 120.400 0.088 0.000 2.074 39 K HA -0.381 3.970 4.320 0.053 0.000 0.209 39 K C 2.110 178.724 176.600 0.024 0.000 1.048 39 K CA 3.054 59.370 56.287 0.049 0.000 0.926 39 K CB -0.225 32.297 32.500 0.036 0.000 0.713 39 K HN -0.667 7.634 8.250 0.084 0.000 0.444 40 A N -3.113 119.715 122.820 0.012 0.000 1.970 40 A HA 0.004 4.318 4.320 -0.009 0.000 0.216 40 A C 1.696 179.253 177.584 -0.044 0.000 1.170 40 A CA 1.925 53.955 52.037 -0.012 0.000 0.645 40 A CB -0.111 18.883 19.000 -0.010 0.000 0.816 40 A HN -0.251 7.913 8.150 0.024 0.000 0.447 41 G N -2.871 105.883 108.800 -0.077 0.000 2.453 41 G HA2 -0.041 3.816 3.960 -0.172 0.000 0.215 41 G HA3 -0.041 3.785 3.960 -0.323 -0.059 0.215 41 G C 0.650 175.436 174.900 -0.190 0.000 1.147 41 G CA -0.391 44.593 45.100 -0.195 0.000 0.802 41 G HN -0.202 7.877 8.290 -0.039 0.187 0.535 42 G N 0.631 109.379 108.800 -0.087 0.000 2.204 42 G HA2 -0.331 3.642 3.960 0.021 0.000 0.244 42 G HA3 -0.331 3.607 3.960 -0.037 0.000 0.244 42 G C 0.018 174.938 174.900 0.034 0.000 1.062 42 G CA -0.030 45.057 45.100 -0.021 0.000 0.798 42 G HN -0.381 7.890 8.290 -0.032 0.000 0.496 43 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 43 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 43 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 43 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 43 Y HN 0.000 8.401 8.280 0.201 0.000 0.000