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 2jo5_1_B DATA FIRST_RESID 24 DATA SEQUENCE AKAAAAAIKA IAAIIKAGGF 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 4.316 4.320 -0.007 0.000 0.244 24 A C 0.000 177.580 177.584 -0.006 0.000 1.274 24 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 24 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 25 K N 0.965 121.361 120.400 -0.005 0.000 2.127 25 K HA -0.258 4.059 4.320 -0.005 0.000 0.208 25 K C 1.167 177.764 176.600 -0.006 0.000 1.047 25 K CA 2.023 58.306 56.287 -0.005 0.000 0.927 25 K CB -0.140 32.357 32.500 -0.004 0.000 0.716 25 K HN 0.416 8.663 8.250 -0.005 0.000 0.450 26 A N -2.334 120.482 122.820 -0.006 0.000 2.235 26 A HA 0.099 4.415 4.320 -0.006 0.000 0.208 26 A C 0.165 177.743 177.584 -0.009 0.000 1.172 26 A CA 0.554 52.587 52.037 -0.007 0.000 0.786 26 A CB -0.377 18.619 19.000 -0.006 0.000 0.804 26 A HN -0.044 8.071 8.150 -0.006 0.032 0.479 27 A N -2.642 120.172 122.820 -0.010 0.000 2.278 27 A HA -0.010 4.302 4.320 -0.014 0.000 0.212 27 A C 0.187 177.763 177.584 -0.014 0.000 1.213 27 A CA 1.358 53.388 52.037 -0.013 0.000 0.840 27 A CB -0.827 18.166 19.000 -0.012 0.000 0.866 27 A HN -0.092 7.869 8.150 -0.009 0.184 0.489 28 A N -1.254 121.558 122.820 -0.012 0.000 1.881 28 A HA -0.130 4.180 4.320 -0.015 0.000 0.210 28 A C 1.183 178.759 177.584 -0.014 0.000 1.239 28 A CA 1.561 53.590 52.037 -0.013 0.000 0.629 28 A CB -0.094 18.900 19.000 -0.010 0.000 0.906 28 A HN -0.007 8.067 8.150 -0.011 0.070 0.460 29 A N -0.955 121.859 122.820 -0.011 0.000 1.940 29 A HA -0.305 4.010 4.320 -0.009 0.000 0.219 29 A C 2.002 179.579 177.584 -0.011 0.000 1.176 29 A CA 2.636 54.667 52.037 -0.009 0.000 0.631 29 A CB -0.799 18.197 19.000 -0.007 0.000 0.814 29 A HN 0.137 8.282 8.150 -0.010 0.000 0.446 30 A N -2.217 120.595 122.820 -0.013 0.000 1.968 30 A HA -0.190 4.122 4.320 -0.012 0.000 0.217 30 A C 1.388 178.958 177.584 -0.024 0.000 1.169 30 A CA 2.524 54.552 52.037 -0.016 0.000 0.638 30 A CB -0.289 18.701 19.000 -0.015 0.000 0.812 30 A HN 0.162 8.304 8.150 -0.013 0.000 0.446 31 I N -2.073 118.481 120.570 -0.027 0.000 2.480 31 I HA -0.201 3.941 4.170 -0.048 0.000 0.251 31 I C 2.002 178.096 176.117 -0.038 0.000 1.124 31 I CA 1.587 62.864 61.300 -0.038 0.000 1.444 31 I CB -0.354 37.625 38.000 -0.035 0.000 1.098 31 I HN -0.836 7.242 8.210 -0.022 0.119 0.428 32 K N 0.416 120.800 120.400 -0.027 0.000 2.103 32 K HA -0.348 3.958 4.320 -0.024 0.000 0.207 32 K C 2.153 178.741 176.600 -0.020 0.000 1.048 32 K CA 3.864 60.138 56.287 -0.022 0.000 0.930 32 K CB -0.400 32.092 32.500 -0.014 0.000 0.716 32 K HN 0.439 8.676 8.250 -0.022 0.000 0.444 33 A N -3.584 119.225 122.820 -0.018 0.000 2.235 33 A HA -0.073 4.244 4.320 -0.005 0.000 0.208 33 A C 0.388 177.960 177.584 -0.020 0.000 1.172 33 A CA 1.809 53.838 52.037 -0.012 0.000 0.786 33 A CB -0.537 18.460 19.000 -0.006 0.000 0.804 33 A HN -0.474 7.658 8.150 -0.018 0.007 0.479 34 I N -2.904 117.636 120.570 -0.049 0.000 3.873 34 I HA 0.077 4.204 4.170 -0.073 0.000 0.284 34 I C 0.290 176.331 176.117 -0.126 0.000 1.186 34 I CA 1.007 62.248 61.300 -0.097 0.000 1.362 34 I CB 1.175 39.095 38.000 -0.133 0.000 1.432 34 I HN -0.202 7.800 8.210 -0.052 0.177 0.454 35 A N 0.173 122.933 122.820 -0.100 0.000 2.015 35 A HA -0.247 3.990 4.320 -0.139 0.000 0.219 35 A C 1.535 179.087 177.584 -0.053 0.000 1.163 35 A CA 3.264 55.245 52.037 -0.094 0.000 0.646 35 A CB -0.753 18.207 19.000 -0.067 0.000 0.806 35 A HN 0.843 8.834 8.150 -0.081 0.111 0.448 36 A N -2.928 119.875 122.820 -0.029 0.000 2.067 36 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 36 A C 1.052 178.649 177.584 0.021 0.000 1.156 36 A CA 2.384 54.419 52.037 -0.003 0.000 0.683 36 A CB -0.342 18.658 19.000 0.000 0.000 0.808 36 A HN -0.495 7.596 8.150 -0.035 0.039 0.455 37 I N -1.948 118.638 120.570 0.027 0.000 2.731 37 I HA -0.147 4.081 4.170 0.097 0.000 0.260 37 I C 1.256 177.489 176.117 0.193 0.000 1.138 37 I CA 0.931 62.289 61.300 0.097 0.000 1.461 37 I CB 0.538 38.602 38.000 0.106 0.000 1.128 37 I HN -0.656 7.392 8.210 -0.008 0.158 0.438 38 I N 1.187 121.782 120.570 0.041 0.000 2.145 38 I HA -0.716 3.616 4.170 0.271 0.000 0.244 38 I C 1.494 177.695 176.117 0.141 0.000 1.075 38 I CA 4.825 66.131 61.300 0.010 0.000 1.332 38 I CB -0.611 37.211 38.000 -0.296 0.000 1.033 38 I HN 0.726 8.767 8.210 -0.097 0.111 0.410 39 K N 0.115 120.554 120.400 0.064 0.000 2.113 39 K HA -0.341 4.010 4.320 0.051 0.000 0.208 39 K C 1.062 177.707 176.600 0.075 0.000 1.047 39 K CA 2.742 59.064 56.287 0.057 0.000 0.928 39 K CB -0.496 32.021 32.500 0.029 0.000 0.716 39 K HN -0.420 7.844 8.250 0.023 0.000 0.446 40 A N -2.762 120.114 122.820 0.093 0.000 1.874 40 A HA 0.027 4.380 4.320 0.055 0.000 0.214 40 A C 2.085 179.723 177.584 0.091 0.000 1.189 40 A CA 1.641 53.726 52.037 0.080 0.000 0.615 40 A CB 0.339 19.381 19.000 0.069 0.000 0.830 40 A HN -0.519 7.541 8.150 0.113 0.158 0.443 41 G N -1.854 107.045 108.800 0.165 0.000 2.404 41 G HA2 -0.216 3.726 3.960 -0.030 0.000 0.215 41 G HA3 -0.216 3.789 3.960 0.075 0.000 0.215 41 G C 0.687 175.626 174.900 0.065 0.000 1.174 41 G CA 0.252 45.396 45.100 0.074 0.000 0.780 41 G HN -0.025 8.314 8.290 0.260 0.108 0.537 42 G N 0.271 109.202 108.800 0.219 0.000 2.248 42 G HA2 -0.355 3.695 3.960 0.150 0.000 0.252 42 G HA3 -0.355 3.650 3.960 0.076 0.000 0.252 42 G C -0.624 174.391 174.900 0.191 0.000 1.085 42 G CA -0.393 44.800 45.100 0.155 0.000 0.845 42 G HN -0.251 8.126 8.290 0.325 0.107 0.494 43 F N 0.000 119.950 119.950 -0.000 0.000 0.000 43 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 43 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 43 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 43 F HN 0.000 8.755 8.300 0.758 0.000 0.000