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 1gna_1_A DATA FIRST_RESID 87 DATA SEQUENCE TcEIcAYAAc TGc 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 87 T HA 0.000 4.500 4.350 0.250 0.000 0.228 87 T C 0.000 174.856 174.700 0.259 0.000 1.109 87 T CA 0.000 62.200 62.100 0.167 0.000 1.349 87 T CB 0.000 68.869 68.868 0.002 0.000 0.612 88 c N 5.883 124.580 118.600 0.160 0.000 2.289 88 c HA 0.185 4.868 4.570 0.187 0.000 0.391 88 c C 1.356 175.491 174.090 0.076 0.000 1.304 88 c CA -0.899 55.511 56.329 0.136 0.000 1.679 88 c CB -3.222 39.343 42.510 0.093 0.000 1.885 88 c HN 0.365 8.657 8.230 0.103 0.000 0.587 89 E N 3.993 124.235 120.200 0.071 0.000 2.070 89 E HA -0.296 4.076 4.350 0.036 0.000 0.197 89 E C 0.534 177.145 176.600 0.018 0.000 1.004 89 E CA 2.626 59.049 56.400 0.038 0.000 0.805 89 E CB 0.102 29.823 29.700 0.035 0.000 0.744 89 E HN 0.299 8.610 8.360 0.106 0.112 0.451 90 I N -9.172 111.401 120.570 0.006 0.000 3.326 90 I HA 0.318 4.488 4.170 -0.000 0.000 0.336 90 I C -1.123 174.988 176.117 -0.009 0.000 1.543 90 I CA -1.271 60.025 61.300 -0.007 0.000 1.013 90 I CB -0.834 37.154 38.000 -0.021 0.000 1.468 90 I HN -0.424 7.788 8.210 0.003 0.000 0.515 91 c N -0.227 118.381 118.600 0.015 0.000 3.899 91 c HA -0.373 4.233 4.570 0.061 0.000 0.297 91 c C 0.740 174.827 174.090 -0.004 0.000 1.371 91 c CA 0.714 57.059 56.329 0.027 0.000 2.088 91 c CB -2.796 39.726 42.510 0.020 0.000 1.346 91 c HN 0.379 8.456 8.230 0.028 0.170 0.658 92 A N -1.968 120.820 122.820 -0.053 0.000 1.930 92 A HA -0.196 4.011 4.320 -0.188 0.000 0.217 92 A C -0.090 177.300 177.584 -0.323 0.000 1.175 92 A CA 1.905 53.792 52.037 -0.250 0.000 0.627 92 A CB 0.644 19.377 19.000 -0.446 0.000 0.815 92 A HN 0.220 8.368 8.150 -0.004 0.000 0.443 93 Y N -2.912 117.388 120.300 -0.000 0.000 2.352 93 Y HA 0.050 4.600 4.550 -0.000 0.000 0.326 93 Y C 1.000 176.900 175.900 -0.000 0.000 1.166 93 Y CA -1.331 56.769 58.100 -0.000 0.000 1.182 93 Y CB 1.168 39.628 38.460 -0.000 0.000 1.216 93 Y HN -0.858 7.525 8.280 0.172 0.000 0.474 94 A N 4.267 127.174 122.820 0.146 0.000 1.986 94 A HA -0.400 3.954 4.320 0.056 0.000 0.220 94 A C 0.160 177.793 177.584 0.080 0.000 1.171 94 A CA 2.555 54.642 52.037 0.084 0.000 0.640 94 A CB -0.844 18.194 19.000 0.064 0.000 0.811 94 A HN 0.598 8.841 8.150 0.155 0.000 0.451 95 A N -3.304 119.577 122.820 0.101 0.000 1.986 95 A HA -0.150 4.193 4.320 0.039 0.000 0.220 95 A C 1.086 178.705 177.584 0.058 0.000 1.171 95 A CA 1.559 53.632 52.037 0.060 0.000 0.640 95 A CB -0.300 18.719 19.000 0.032 0.000 0.811 95 A HN -0.121 8.093 8.150 0.148 0.025 0.451 96 c N -1.099 117.554 118.600 0.087 0.000 3.031 96 c HA -0.025 4.579 4.570 0.057 0.000 0.489 96 c C 0.481 174.598 174.090 0.044 0.000 1.020 96 c CA -0.982 55.389 56.329 0.070 0.000 1.104 96 c CB -3.559 39.007 42.510 0.094 0.000 1.470 96 c HN -0.085 8.055 8.230 0.128 0.167 0.583 97 T N 2.775 117.348 114.554 0.032 0.000 2.681 97 T HA -0.094 4.269 4.350 0.022 0.000 0.333 97 T C 2.243 176.955 174.700 0.019 0.000 1.049 97 T CA 1.616 63.730 62.100 0.022 0.000 1.002 97 T CB 1.197 70.076 68.868 0.018 0.000 1.161 97 T HN -0.015 8.186 8.240 0.031 0.059 0.519 98 G N 2.957 111.765 108.800 0.014 0.000 4.236 98 G HA2 -0.303 3.662 3.960 0.009 0.000 0.222 98 G HA3 -0.303 3.664 3.960 0.011 0.000 0.222 98 G C 0.105 175.012 174.900 0.011 0.000 1.354 98 G CA 0.491 45.598 45.100 0.011 0.000 0.966 98 G HN 0.529 8.826 8.290 0.013 0.000 0.624 99 c N 0.000 118.608 118.600 0.013 0.000 0.000 99 c HA 0.000 4.575 4.570 0.008 0.000 0.000 99 c CA 0.000 56.336 56.329 0.011 0.000 0.000 99 c CB 0.000 42.518 42.510 0.014 0.000 0.000 99 c HN 0.000 8.165 8.230 0.016 0.075 0.000