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 3cay_1_L 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 4 E N 0.922 121.125 120.200 0.005 0.000 2.077 4 E HA -0.126 4.224 4.350 0.000 0.000 0.193 4 E C 2.221 178.824 176.600 0.006 0.000 0.989 4 E CA 1.450 57.853 56.400 0.006 0.000 0.800 4 E CB -0.322 29.380 29.700 0.003 0.000 0.746 4 E HN 0.681 nan 8.360 nan 0.000 0.452 5 A N 1.528 124.350 122.820 0.004 0.000 1.930 5 A HA -0.040 4.280 4.320 0.000 0.000 0.217 5 A C 2.427 180.016 177.584 0.008 0.000 1.175 5 A CA 1.815 53.853 52.037 0.002 0.000 0.627 5 A CB -0.484 18.515 19.000 -0.003 0.000 0.815 5 A HN 0.264 nan 8.150 nan 0.000 0.443 6 A N -0.286 122.540 122.820 0.010 0.000 1.902 6 A HA -0.188 4.132 4.320 0.000 0.000 0.217 6 A C 2.039 179.636 177.584 0.023 0.000 1.181 6 A CA 1.791 53.838 52.037 0.016 0.000 0.623 6 A CB -0.532 18.475 19.000 0.013 0.000 0.818 6 A HN 0.674 nan 8.150 nan 0.000 0.443 7 E N 0.019 120.231 120.200 0.019 0.000 2.077 7 E HA -0.225 4.125 4.350 0.000 0.000 0.193 7 E C 1.949 178.569 176.600 0.033 0.000 0.989 7 E CA 1.454 57.868 56.400 0.023 0.000 0.800 7 E CB -0.119 29.591 29.700 0.017 0.000 0.746 7 E HN 0.623 nan 8.360 nan 0.000 0.452 8 K N 0.068 120.487 120.400 0.030 0.000 2.057 8 K HA -0.132 4.188 4.320 0.000 0.000 0.207 8 K C 2.176 178.820 176.600 0.073 0.000 1.049 8 K CA 1.121 57.433 56.287 0.042 0.000 0.931 8 K CB -0.156 32.356 32.500 0.020 0.000 0.714 8 K HN 0.135 nan 8.250 nan 0.000 0.440 9 A N 1.465 124.321 122.820 0.061 0.000 1.902 9 A HA -0.114 4.206 4.320 0.000 0.000 0.217 9 A C 2.363 180.028 177.584 0.135 0.000 1.181 9 A CA 1.844 53.940 52.037 0.098 0.000 0.623 9 A CB -0.662 18.373 19.000 0.058 0.000 0.818 9 A HN 0.339 nan 8.150 nan 0.000 0.443 10 A N -0.291 122.577 122.820 0.080 0.000 1.930 10 A HA -0.134 4.186 4.320 0.000 0.000 0.217 10 A C 2.108 179.724 177.584 0.053 0.000 1.175 10 A CA 1.765 53.837 52.037 0.057 0.000 0.627 10 A CB -0.396 18.625 19.000 0.034 0.000 0.815 10 A HN 0.535 nan 8.150 nan 0.000 0.443 11 K N -1.684 118.754 120.400 0.063 0.000 2.057 11 K HA -0.161 4.159 4.320 0.000 0.000 0.207 11 K C 1.959 178.598 176.600 0.064 0.000 1.049 11 K CA 1.648 57.966 56.287 0.052 0.000 0.931 11 K CB -0.388 32.144 32.500 0.054 0.000 0.714 11 K HN 0.620 nan 8.250 nan 0.000 0.440 12 Y N 1.443 121.743 120.300 -0.000 0.000 2.128 12 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 12 Y C 2.135 178.035 175.900 -0.000 0.000 1.154 12 Y CA 1.514 59.614 58.100 -0.000 0.000 1.149 12 Y CB -0.436 38.024 38.460 -0.000 0.000 0.976 12 Y HN 0.037 nan 8.280 nan 0.000 0.505 13 A N 0.604 123.357 122.820 -0.112 0.000 1.898 13 A HA -0.070 4.250 4.320 0.000 0.000 0.216 13 A C 2.438 179.927 177.584 -0.158 0.000 1.181 13 A CA 1.823 53.756 52.037 -0.174 0.000 0.620 13 A CB -1.505 17.486 19.000 -0.015 0.000 0.819 13 A HN 0.641 nan 8.150 nan 0.000 0.442 14 A N -0.329 122.438 122.820 -0.089 0.000 1.902 14 A HA -0.154 4.166 4.320 0.000 0.000 0.217 14 A C 1.945 179.474 177.584 -0.092 0.000 1.181 14 A CA 1.676 53.672 52.037 -0.069 0.000 0.623 14 A CB -0.435 18.546 19.000 -0.032 0.000 0.818 14 A HN 0.462 nan 8.150 nan 0.000 0.443 15 E N -0.010 120.121 120.200 -0.115 0.000 2.077 15 E HA -0.159 4.191 4.350 0.000 0.000 0.193 15 E C 2.357 178.865 176.600 -0.154 0.000 0.989 15 E CA 1.276 57.608 56.400 -0.113 0.000 0.800 15 E CB -0.584 29.061 29.700 -0.091 0.000 0.746 15 E HN 0.584 nan 8.360 nan 0.000 0.452 16 A N 1.494 124.156 122.820 -0.263 0.000 1.873 16 A HA -0.060 4.260 4.320 0.000 0.000 0.215 16 A C 2.436 179.936 177.584 -0.140 0.000 1.186 16 A CA 2.056 53.944 52.037 -0.248 0.000 0.616 16 A CB -0.596 18.173 19.000 -0.384 0.000 0.823 16 A HN 0.269 nan 8.150 nan 0.000 0.442 17 A N -0.349 122.397 122.820 -0.123 0.000 1.902 17 A HA -0.179 4.141 4.320 0.000 0.000 0.217 17 A C 2.033 179.583 177.584 -0.058 0.000 1.181 17 A CA 1.831 53.823 52.037 -0.076 0.000 0.623 17 A CB -0.549 18.414 19.000 -0.062 0.000 0.818 17 A HN 0.690 nan 8.150 nan 0.000 0.443 18 E N 0.019 120.182 120.200 -0.060 0.000 2.077 18 E HA -0.223 4.127 4.350 0.000 0.000 0.193 18 E C 1.924 178.500 176.600 -0.040 0.000 0.989 18 E CA 1.461 57.835 56.400 -0.043 0.000 0.800 18 E CB -0.115 29.561 29.700 -0.039 0.000 0.746 18 E HN 0.622 nan 8.360 nan 0.000 0.452 19 K N 0.076 120.446 120.400 -0.049 0.000 2.057 19 K HA -0.120 4.200 4.320 0.000 0.000 0.207 19 K C 2.167 178.748 176.600 -0.032 0.000 1.049 19 K CA 1.101 57.364 56.287 -0.038 0.000 0.931 19 K CB -0.144 32.330 32.500 -0.043 0.000 0.714 19 K HN 0.150 nan 8.250 nan 0.000 0.440 20 A N 1.484 124.282 122.820 -0.038 0.000 1.902 20 A HA -0.129 4.192 4.320 0.000 0.000 0.217 20 A C 2.373 179.943 177.584 -0.023 0.000 1.181 20 A CA 1.868 53.888 52.037 -0.029 0.000 0.623 20 A CB -0.729 18.252 19.000 -0.032 0.000 0.818 20 A HN 0.337 nan 8.150 nan 0.000 0.443 21 A N -0.227 122.578 122.820 -0.025 0.000 1.902 21 A HA -0.173 4.147 4.320 0.000 0.000 0.217 21 A C 2.117 179.691 177.584 -0.016 0.000 1.181 21 A CA 1.875 53.900 52.037 -0.019 0.000 0.623 21 A CB -0.429 18.559 19.000 -0.020 0.000 0.818 21 A HN 0.551 nan 8.150 nan 0.000 0.443 22 K N -0.076 120.314 120.400 -0.017 0.000 2.057 22 K HA 0.077 4.397 4.320 0.000 0.000 0.207 22 K C 1.360 177.953 176.600 -0.012 0.000 1.049 22 K CA 0.594 56.873 56.287 -0.014 0.000 0.931 22 K CB -0.440 32.051 32.500 -0.014 0.000 0.714 22 K HN 0.513 nan 8.250 nan 0.000 0.440 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