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_A DATA FIRST_RESID 2 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 2 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 K N 0.606 121.005 120.400 -0.001 0.000 2.442 3 K HA -0.204 4.116 4.320 -0.001 0.000 0.199 3 K C 0.852 177.451 176.600 -0.001 0.000 1.044 3 K CA 1.110 57.396 56.287 -0.001 0.000 0.941 3 K CB -0.383 32.116 32.500 -0.000 0.000 0.759 3 K HN 0.305 8.555 8.250 -0.001 0.000 0.472 4 A N -1.715 121.105 122.820 -0.001 0.000 2.194 4 A HA -0.151 4.169 4.320 0.001 0.000 0.220 4 A C 1.004 178.587 177.584 -0.001 0.000 1.162 4 A CA 1.438 53.475 52.037 -0.000 0.000 0.674 4 A CB -0.610 18.390 19.000 -0.000 0.000 0.789 4 A HN -0.005 8.093 8.150 -0.001 0.051 0.470 5 A N -1.093 121.726 122.820 -0.002 0.000 1.823 5 A HA -0.276 4.042 4.320 -0.004 0.000 0.214 5 A C 1.164 178.746 177.584 -0.002 0.000 1.227 5 A CA 2.679 54.714 52.037 -0.003 0.000 0.616 5 A CB -0.671 18.327 19.000 -0.003 0.000 0.874 5 A HN -0.373 7.655 8.150 -0.002 0.121 0.455 6 A N -2.174 120.646 122.820 -0.002 0.000 2.248 6 A HA -0.168 4.151 4.320 -0.002 0.000 0.210 6 A C 0.554 178.139 177.584 0.001 0.000 1.174 6 A CA 1.934 53.971 52.037 -0.001 0.000 0.750 6 A CB -1.298 17.702 19.000 -0.001 0.000 0.780 6 A HN 0.318 8.467 8.150 -0.002 0.000 0.478 7 A N -2.182 120.638 122.820 0.001 0.000 1.871 7 A HA -0.060 4.262 4.320 0.003 0.000 0.211 7 A C 1.490 179.076 177.584 0.004 0.000 1.207 7 A CA 1.229 53.268 52.037 0.003 0.000 0.620 7 A CB -0.141 18.861 19.000 0.003 0.000 0.860 7 A HN 0.116 8.188 8.150 0.001 0.078 0.450 8 A N -0.224 122.598 122.820 0.003 0.000 1.825 8 A HA -0.158 4.166 4.320 0.006 0.000 0.214 8 A C 1.836 179.422 177.584 0.003 0.000 1.206 8 A CA 2.817 54.857 52.037 0.004 0.000 0.609 8 A CB -0.507 18.494 19.000 0.002 0.000 0.851 8 A HN -0.539 7.612 8.150 0.001 0.000 0.445 9 I N -2.826 117.743 120.570 -0.002 0.000 2.567 9 I HA -0.305 3.861 4.170 -0.007 0.000 0.257 9 I C 1.373 177.489 176.117 -0.002 0.000 1.184 9 I CA 2.522 63.819 61.300 -0.006 0.000 1.451 9 I CB -1.219 36.774 38.000 -0.011 0.000 1.089 9 I HN -0.447 7.762 8.210 -0.003 0.000 0.441 10 K N 0.442 120.842 120.400 0.001 0.000 2.076 10 K HA -0.222 4.099 4.320 0.001 0.000 0.204 10 K C 1.633 178.237 176.600 0.007 0.000 1.051 10 K CA 2.464 58.752 56.287 0.003 0.000 0.949 10 K CB -0.550 31.951 32.500 0.002 0.000 0.726 10 K HN 0.026 8.215 8.250 0.001 0.061 0.443 11 A N -0.538 122.288 122.820 0.010 0.000 1.877 11 A HA -0.192 4.137 4.320 0.015 0.000 0.216 11 A C 2.360 179.958 177.584 0.022 0.000 1.186 11 A CA 2.729 54.775 52.037 0.015 0.000 0.620 11 A CB -0.632 18.377 19.000 0.015 0.000 0.822 11 A HN -0.614 7.541 8.150 0.008 0.000 0.443 12 I N -2.153 118.430 120.570 0.021 0.000 2.286 12 I HA -0.400 3.801 4.170 0.051 0.000 0.248 12 I C 1.919 178.051 176.117 0.025 0.000 1.115 12 I CA 1.581 62.899 61.300 0.029 0.000 1.392 12 I CB -1.255 36.755 38.000 0.016 0.000 1.065 12 I HN -0.348 7.789 8.210 0.013 0.081 0.418 13 A N -1.669 121.156 122.820 0.009 0.000 2.067 13 A HA -0.225 4.092 4.320 -0.005 0.000 0.219 13 A C 1.587 179.184 177.584 0.022 0.000 1.158 13 A CA 2.886 54.926 52.037 0.006 0.000 0.661 13 A CB -0.964 18.034 19.000 -0.003 0.000 0.801 13 A HN 0.462 8.506 8.150 0.005 0.110 0.452 14 A N -0.699 122.137 122.820 0.028 0.000 1.911 14 A HA -0.078 4.260 4.320 0.029 0.000 0.212 14 A C 1.740 179.352 177.584 0.048 0.000 1.189 14 A CA 2.277 54.333 52.037 0.032 0.000 0.639 14 A CB -0.212 18.801 19.000 0.022 0.000 0.839 14 A HN -0.494 7.494 8.150 0.026 0.178 0.449 15 I N -0.332 120.273 120.570 0.059 0.000 2.335 15 I HA -0.605 3.600 4.170 0.058 0.000 0.251 15 I C 2.074 178.279 176.117 0.147 0.000 1.129 15 I CA 4.159 65.507 61.300 0.081 0.000 1.402 15 I CB -0.140 37.909 38.000 0.081 0.000 1.069 15 I HN -0.182 8.058 8.210 0.051 0.000 0.424 16 I N -0.815 119.859 120.570 0.173 0.000 2.113 16 I HA -0.647 3.879 4.170 0.592 0.000 0.238 16 I C 1.400 177.639 176.117 0.203 0.000 1.070 16 I CA 4.396 65.855 61.300 0.265 0.000 1.332 16 I CB -0.464 37.582 38.000 0.077 0.000 1.044 16 I HN 0.431 8.594 8.210 0.112 0.114 0.402 17 K N -0.781 119.681 120.400 0.104 0.000 2.103 17 K HA -0.386 3.978 4.320 0.074 0.000 0.207 17 K C 2.296 178.930 176.600 0.058 0.000 1.048 17 K CA 3.030 59.359 56.287 0.070 0.000 0.930 17 K CB 0.016 32.542 32.500 0.043 0.000 0.716 17 K HN -0.745 7.554 8.250 0.081 0.000 0.444 18 A N -3.319 119.531 122.820 0.051 0.000 2.014 18 A HA -0.030 4.302 4.320 0.019 0.000 0.218 18 A C 1.825 179.415 177.584 0.009 0.000 1.163 18 A CA 1.981 54.034 52.037 0.027 0.000 0.652 18 A CB -0.489 18.524 19.000 0.022 0.000 0.808 18 A HN -0.041 8.133 8.150 0.060 0.012 0.449 19 G N -3.162 105.648 108.800 0.016 0.000 2.484 19 G HA2 -0.133 3.761 3.960 -0.111 0.000 0.218 19 G HA3 -0.133 3.794 3.960 -0.134 -0.047 0.218 19 G C 0.544 175.387 174.900 -0.094 0.000 1.130 19 G CA -0.319 44.731 45.100 -0.083 0.000 0.784 19 G HN -0.299 7.815 8.290 0.071 0.219 0.543 20 G N -0.077 108.729 108.800 0.010 0.000 2.198 20 G HA2 -0.378 3.611 3.960 0.048 0.000 0.260 20 G HA3 -0.378 3.577 3.960 -0.007 0.000 0.260 20 G C 0.060 174.999 174.900 0.065 0.000 1.025 20 G CA 0.349 45.464 45.100 0.025 0.000 0.769 20 G HN -0.679 7.597 8.290 0.054 0.046 0.507 21 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 21 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 21 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 21 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 21 Y HN 0.000 8.439 8.280 0.300 0.021 0.000