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 1yds_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.149 62.100 0.082 0.000 1.349 5 T CB 0.000 68.936 68.868 0.114 0.000 0.612 6 T N 0.508 115.122 114.554 0.100 0.000 2.746 6 T HA -0.088 4.264 4.350 0.003 0.000 0.267 6 T C 1.406 176.194 174.700 0.146 0.000 1.039 6 T CA 1.962 64.123 62.100 0.100 0.000 1.142 6 T CB -0.697 68.218 68.868 0.078 0.000 0.866 6 T HN 0.648 nan 8.240 nan 0.000 0.444 7 Y N 2.281 122.626 120.300 0.074 0.000 2.151 7 Y HA -0.142 4.409 4.550 0.002 0.000 0.284 7 Y C 2.527 178.511 175.900 0.140 0.000 1.166 7 Y CA 1.023 59.193 58.100 0.116 0.000 1.163 7 Y CB -0.737 37.767 38.460 0.074 0.000 0.974 7 Y HN 0.193 nan 8.280 nan 0.000 0.511 8 A N -0.070 122.780 122.820 0.049 0.000 1.898 8 A HA -0.160 4.162 4.320 0.003 0.000 0.216 8 A C 1.960 179.505 177.584 -0.063 0.000 1.181 8 A CA 1.804 53.820 52.037 -0.035 0.000 0.620 8 A CB -0.766 18.267 19.000 0.054 0.000 0.819 8 A HN 0.534 nan 8.150 nan 0.000 0.442 9 D N -0.974 119.427 120.400 0.002 0.000 2.144 9 D HA -0.138 4.504 4.640 0.003 0.000 0.199 9 D C 1.596 177.899 176.300 0.004 0.000 0.984 9 D CA 1.242 55.246 54.000 0.007 0.000 0.834 9 D CB -0.426 40.399 40.800 0.041 0.000 0.955 9 D HN 0.466 nan 8.370 nan 0.000 0.465 10 F N 1.708 121.578 119.950 -0.133 0.000 2.113 10 F HA -0.148 4.380 4.527 0.003 0.000 0.297 10 F C 2.046 177.732 175.800 -0.190 0.000 1.103 10 F CA 0.863 58.776 58.000 -0.144 0.000 1.248 10 F CB -0.167 38.745 39.000 -0.146 0.000 0.999 10 F HN -0.175 nan 8.300 nan 0.000 0.475 11 I N 0.810 121.135 120.570 -0.409 0.000 2.361 11 I HA -0.222 3.950 4.170 0.003 0.000 0.251 11 I C 2.478 178.400 176.117 -0.326 0.000 1.133 11 I CA 1.444 62.467 61.300 -0.461 0.000 1.413 11 I CB -2.247 35.500 38.000 -0.421 0.000 1.073 11 I HN 0.280 nan 8.210 nan 0.000 0.424 12 A N 0.322 123.004 122.820 -0.231 0.000 2.218 12 A HA 0.063 4.385 4.320 0.003 0.000 0.209 12 A C 1.457 178.945 177.584 -0.161 0.000 1.168 12 A CA 0.377 52.319 52.037 -0.158 0.000 0.804 12 A CB -0.338 18.604 19.000 -0.097 0.000 0.834 12 A HN 0.481 nan 8.150 nan 0.000 0.482 13 S N -1.055 114.512 115.700 -0.222 0.000 2.614 13 S HA 0.417 4.889 4.470 0.003 0.000 0.265 13 S C 1.121 175.605 174.600 -0.194 0.000 1.303 13 S CA 0.126 58.216 58.200 -0.182 0.000 1.000 13 S CB 1.229 64.324 63.200 -0.174 0.000 0.935 13 S HN 0.524 nan 8.310 nan 0.000 0.551 14 G N 0.088 108.815 108.800 -0.122 0.000 3.088 14 G HA2 0.148 4.110 3.960 0.003 0.000 0.212 14 G HA3 0.148 4.110 3.960 0.003 0.000 0.212 14 G C 0.621 175.461 174.900 -0.100 0.000 1.173 14 G CA -0.499 44.540 45.100 -0.102 0.000 0.779 14 G HN 0.705 nan 8.290 nan 0.000 0.540 15 R N 0.582 121.005 120.500 -0.127 0.000 2.881 15 R HA 0.157 4.499 4.340 0.003 0.000 0.331 15 R C 0.986 177.224 176.300 -0.104 0.000 1.207 15 R CA 0.263 56.327 56.100 -0.061 0.000 1.265 15 R CB 0.268 30.590 30.300 0.036 0.000 1.351 15 R HN 0.270 nan 8.270 nan 0.000 0.613 16 T N -3.736 110.667 114.554 -0.252 0.000 3.014 16 T HA 0.126 4.478 4.350 0.003 0.000 0.250 16 T C 1.192 175.857 174.700 -0.058 0.000 1.060 16 T CA 0.133 62.052 62.100 -0.302 0.000 1.040 16 T CB 0.633 69.192 68.868 -0.516 0.000 0.971 16 T HN 0.259 nan 8.240 nan 0.000 0.497 17 G N 1.039 109.811 108.800 -0.048 0.000 2.525 17 G HA2 0.496 4.458 3.960 0.003 0.000 0.287 17 G HA3 0.496 4.458 3.960 0.003 0.000 0.287 17 G C -0.525 174.389 174.900 0.023 0.000 1.350 17 G CA -1.255 43.840 45.100 -0.008 0.000 1.039 17 G HN 0.353 nan 8.290 nan 0.000 0.513 18 R N 0.095 120.608 120.500 0.022 0.000 2.458 18 R HA 0.103 4.445 4.340 0.003 0.000 0.303 18 R C 0.068 176.384 176.300 0.027 0.000 1.013 18 R CA 0.301 56.419 56.100 0.029 0.000 1.026 18 R CB 0.421 30.735 30.300 0.023 0.000 0.948 18 R HN 0.346 nan 8.270 nan 0.000 0.417 19 R N 2.441 122.962 120.500 0.035 0.000 2.265 19 R HA 0.123 4.465 4.340 0.003 0.000 0.314 19 R C 0.086 176.402 176.300 0.027 0.000 1.053 19 R CA -0.287 55.831 56.100 0.031 0.000 0.931 19 R CB 0.721 31.044 30.300 0.039 0.000 1.024 19 R HN 0.562 nan 8.270 nan 0.000 0.457 20 N N 0.739 119.453 118.700 0.023 0.000 2.515 20 N HA 0.257 4.999 4.740 0.003 0.000 0.279 20 N C -0.567 174.957 175.510 0.023 0.000 1.164 20 N CA -0.315 52.752 53.050 0.029 0.000 0.982 20 N CB 1.494 40.002 38.487 0.034 0.000 1.170 20 N HN 0.535 nan 8.380 nan 0.000 0.474 21 A N 1.462 124.304 122.820 0.036 0.000 2.322 21 A HA 0.434 4.756 4.320 0.003 0.000 0.269 21 A C 0.227 177.817 177.584 0.010 0.000 1.094 21 A CA -0.563 51.491 52.037 0.029 0.000 0.807 21 A CB 0.087 19.114 19.000 0.044 0.000 1.047 21 A HN 0.713 nan 8.150 nan 0.000 0.487 22 I N 0.450 121.000 120.570 -0.032 0.000 2.365 22 I HA 0.498 4.670 4.170 0.003 0.000 0.291 22 I C 0.597 176.666 176.117 -0.079 0.000 1.004 22 I CA -0.703 60.517 61.300 -0.132 0.000 1.311 22 I CB 0.758 38.694 38.000 -0.107 0.000 1.401 22 I HN 0.876 nan 8.210 nan 0.000 0.491 23 H N 3.324 122.396 119.070 0.004 0.000 3.980 23 H HA 0.442 5.000 4.556 0.002 0.000 0.225 23 H C -0.679 174.651 175.328 0.003 0.000 1.531 23 H CA -0.466 55.584 56.048 0.003 0.000 1.357 23 H CB -0.521 29.242 29.762 0.003 0.000 0.873 23 H HN 0.672 nan 8.280 nan 0.000 0.645 24 D N 0.000 120.535 120.400 0.225 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.065 54.000 0.108 0.000 0.000 24 D CB 0.000 40.898 40.800 0.164 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000