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 3cba_1_H DATA FIRST_RESID 1 DATA SEQUENCE AXAEAAEKAA KYAAEAAEKA AKAXA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 E N 0.939 121.141 120.200 0.003 0.000 2.077 4 E HA -0.143 4.207 4.350 0.000 0.000 0.193 4 E C 2.240 178.842 176.600 0.004 0.000 0.989 4 E CA 1.445 57.848 56.400 0.004 0.000 0.800 4 E CB -0.333 29.368 29.700 0.003 0.000 0.746 4 E HN 0.681 nan 8.360 nan 0.000 0.452 5 A N 1.645 124.465 122.820 0.000 0.000 1.902 5 A HA -0.087 4.233 4.320 0.000 0.000 0.217 5 A C 2.451 180.036 177.584 0.000 0.000 1.181 5 A CA 1.984 54.019 52.037 -0.003 0.000 0.623 5 A CB -0.567 18.428 19.000 -0.008 0.000 0.818 5 A HN 0.274 nan 8.150 nan 0.000 0.443 6 A N -0.420 122.402 122.820 0.003 0.000 1.933 6 A HA -0.202 4.118 4.320 0.000 0.000 0.218 6 A C 2.020 179.614 177.584 0.015 0.000 1.175 6 A CA 1.828 53.870 52.037 0.008 0.000 0.628 6 A CB -0.555 18.450 19.000 0.007 0.000 0.814 6 A HN 0.678 nan 8.150 nan 0.000 0.444 7 E N -0.036 120.173 120.200 0.015 0.000 2.085 7 E HA -0.230 4.120 4.350 0.000 0.000 0.194 7 E C 1.968 178.585 176.600 0.030 0.000 0.994 7 E CA 1.480 57.892 56.400 0.020 0.000 0.801 7 E CB -0.106 29.604 29.700 0.015 0.000 0.743 7 E HN 0.619 nan 8.360 nan 0.000 0.453 8 K N -0.071 120.344 120.400 0.027 0.000 2.057 8 K HA -0.139 4.181 4.320 0.000 0.000 0.207 8 K C 2.183 178.820 176.600 0.061 0.000 1.049 8 K CA 1.061 57.370 56.287 0.037 0.000 0.931 8 K CB -0.163 32.347 32.500 0.016 0.000 0.714 8 K HN 0.123 nan 8.250 nan 0.000 0.440 9 A N 1.491 124.334 122.820 0.039 0.000 1.902 9 A HA -0.131 4.190 4.320 0.000 0.000 0.217 9 A C 2.357 180.005 177.584 0.105 0.000 1.181 9 A CA 1.923 53.994 52.037 0.055 0.000 0.623 9 A CB -0.630 18.381 19.000 0.019 0.000 0.818 9 A HN 0.351 nan 8.150 nan 0.000 0.443 10 A N -0.377 122.485 122.820 0.069 0.000 1.930 10 A HA -0.113 4.207 4.320 0.000 0.000 0.217 10 A C 2.100 179.724 177.584 0.066 0.000 1.175 10 A CA 1.687 53.760 52.037 0.061 0.000 0.627 10 A CB -0.380 18.642 19.000 0.036 0.000 0.815 10 A HN 0.534 nan 8.150 nan 0.000 0.443 11 K N -1.713 118.729 120.400 0.071 0.000 2.057 11 K HA -0.166 4.154 4.320 0.000 0.000 0.207 11 K C 1.944 178.592 176.600 0.081 0.000 1.049 11 K CA 1.710 58.034 56.287 0.061 0.000 0.931 11 K CB -0.365 32.169 32.500 0.057 0.000 0.714 11 K HN 0.633 nan 8.250 nan 0.000 0.440 12 Y N 1.323 121.623 120.300 -0.000 0.000 2.181 12 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 12 Y C 2.191 178.091 175.900 -0.000 0.000 1.146 12 Y CA 1.473 59.573 58.100 -0.000 0.000 1.164 12 Y CB -0.233 38.227 38.460 -0.000 0.000 0.982 12 Y HN 0.048 nan 8.280 nan 0.000 0.515 13 A N 0.494 123.381 122.820 0.112 0.000 1.902 13 A HA -0.149 4.171 4.320 0.000 0.000 0.217 13 A C 2.393 179.947 177.584 -0.050 0.000 1.181 13 A CA 1.907 53.959 52.037 0.025 0.000 0.623 13 A CB -1.492 17.550 19.000 0.069 0.000 0.818 13 A HN 0.612 nan 8.150 nan 0.000 0.443 14 A N -0.620 122.184 122.820 -0.027 0.000 1.898 14 A HA -0.149 4.171 4.320 0.000 0.000 0.216 14 A C 1.993 179.535 177.584 -0.070 0.000 1.181 14 A CA 1.551 53.567 52.037 -0.035 0.000 0.620 14 A CB -0.451 18.540 19.000 -0.015 0.000 0.819 14 A HN 0.585 nan 8.150 nan 0.000 0.442 15 E N -0.381 119.755 120.200 -0.107 0.000 2.106 15 E HA -0.111 4.239 4.350 0.000 0.000 0.192 15 E C 2.346 178.844 176.600 -0.169 0.000 0.984 15 E CA 0.892 57.214 56.400 -0.129 0.000 0.806 15 E CB -0.221 29.391 29.700 -0.147 0.000 0.750 15 E HN 0.596 nan 8.360 nan 0.000 0.458 16 A N 1.436 124.104 122.820 -0.254 0.000 1.902 16 A HA -0.108 4.212 4.320 0.000 0.000 0.217 16 A C 2.370 179.882 177.584 -0.120 0.000 1.181 16 A CA 1.759 53.657 52.037 -0.232 0.000 0.623 16 A CB -0.484 18.347 19.000 -0.281 0.000 0.818 16 A HN 0.289 nan 8.150 nan 0.000 0.443 17 A N -0.409 122.356 122.820 -0.091 0.000 1.930 17 A HA -0.149 4.171 4.320 0.000 0.000 0.217 17 A C 2.032 179.588 177.584 -0.048 0.000 1.175 17 A CA 1.713 53.718 52.037 -0.053 0.000 0.627 17 A CB -0.510 18.468 19.000 -0.037 0.000 0.815 17 A HN 0.684 nan 8.150 nan 0.000 0.443 18 E N 0.088 120.256 120.200 -0.054 0.000 2.077 18 E HA -0.255 4.095 4.350 0.000 0.000 0.193 18 E C 2.037 178.612 176.600 -0.042 0.000 0.989 18 E CA 1.499 57.873 56.400 -0.043 0.000 0.800 18 E CB -0.163 29.512 29.700 -0.042 0.000 0.746 18 E HN 0.620 nan 8.360 nan 0.000 0.452 19 K N 0.200 120.567 120.400 -0.055 0.000 2.044 19 K HA -0.207 4.113 4.320 0.000 0.000 0.210 19 K C 2.073 178.651 176.600 -0.037 0.000 1.049 19 K CA 1.483 57.741 56.287 -0.048 0.000 0.927 19 K CB -0.264 32.197 32.500 -0.065 0.000 0.713 19 K HN 0.178 nan 8.250 nan 0.000 0.443 20 A N 0.902 123.699 122.820 -0.038 0.000 1.902 20 A HA -0.114 4.206 4.320 0.000 0.000 0.217 20 A C 2.336 179.907 177.584 -0.022 0.000 1.181 20 A CA 1.961 53.982 52.037 -0.027 0.000 0.623 20 A CB -0.873 18.111 19.000 -0.026 0.000 0.818 20 A HN 0.518 nan 8.150 nan 0.000 0.443 21 A N -0.360 122.446 122.820 -0.023 0.000 1.902 21 A HA -0.173 4.147 4.320 0.000 0.000 0.217 21 A C 2.135 179.709 177.584 -0.016 0.000 1.181 21 A CA 1.892 53.918 52.037 -0.018 0.000 0.623 21 A CB -0.424 18.565 19.000 -0.018 0.000 0.818 21 A HN 0.540 nan 8.150 nan 0.000 0.443 22 K N -0.224 120.165 120.400 -0.018 0.000 2.057 22 K HA 0.092 4.413 4.320 0.000 0.000 0.206 22 K C 1.336 177.927 176.600 -0.014 0.000 1.050 22 K CA 0.574 56.852 56.287 -0.016 0.000 0.935 22 K CB -0.375 32.114 32.500 -0.018 0.000 0.715 22 K HN 0.517 nan 8.250 nan 0.000 0.439 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000