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 2vo0_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 0.000 174.755 174.700 0.092 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.948 68.868 0.134 0.000 0.612 6 T N 0.625 115.236 114.554 0.095 0.000 2.788 6 T HA -0.094 4.257 4.350 0.001 0.000 0.268 6 T C 1.412 176.196 174.700 0.140 0.000 1.044 6 T CA 2.059 64.215 62.100 0.094 0.000 1.139 6 T CB -0.696 68.213 68.868 0.069 0.000 0.867 6 T HN 0.667 nan 8.240 nan 0.000 0.454 7 Y N 2.381 122.722 120.300 0.068 0.000 2.128 7 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 7 Y C 2.535 178.514 175.900 0.132 0.000 1.154 7 Y CA 1.090 59.255 58.100 0.108 0.000 1.149 7 Y CB -0.846 37.656 38.460 0.070 0.000 0.976 7 Y HN 0.172 nan 8.280 nan 0.000 0.505 8 A N 0.273 123.077 122.820 -0.025 0.000 1.902 8 A HA -0.203 4.117 4.320 0.001 0.000 0.217 8 A C 1.954 179.469 177.584 -0.114 0.000 1.181 8 A CA 2.030 53.991 52.037 -0.127 0.000 0.623 8 A CB -0.895 18.116 19.000 0.019 0.000 0.818 8 A HN 0.590 nan 8.150 nan 0.000 0.443 9 D N -1.172 119.214 120.400 -0.022 0.000 2.117 9 D HA -0.122 4.519 4.640 0.001 0.000 0.197 9 D C 1.602 177.907 176.300 0.008 0.000 0.987 9 D CA 1.125 55.124 54.000 -0.002 0.000 0.829 9 D CB -0.437 40.384 40.800 0.035 0.000 0.961 9 D HN 0.437 nan 8.370 nan 0.000 0.460 10 F N 1.719 121.595 119.950 -0.123 0.000 2.075 10 F HA -0.178 4.349 4.527 0.000 0.000 0.297 10 F C 2.089 177.788 175.800 -0.169 0.000 1.113 10 F CA 1.007 58.933 58.000 -0.124 0.000 1.218 10 F CB -0.243 38.694 39.000 -0.106 0.000 0.984 10 F HN -0.152 nan 8.300 nan 0.000 0.472 11 I N 0.553 120.895 120.570 -0.379 0.000 2.493 11 I HA -0.188 3.982 4.170 0.001 0.000 0.254 11 I C 2.491 178.407 176.117 -0.335 0.000 1.160 11 I CA 1.389 62.407 61.300 -0.469 0.000 1.445 11 I CB -2.140 35.553 38.000 -0.513 0.000 1.086 11 I HN 0.253 nan 8.210 nan 0.000 0.433 12 A N 0.410 123.085 122.820 -0.242 0.000 2.208 12 A HA 0.026 4.346 4.320 0.001 0.000 0.209 12 A C 1.504 178.994 177.584 -0.157 0.000 1.161 12 A CA 0.458 52.398 52.037 -0.162 0.000 0.782 12 A CB -0.386 18.551 19.000 -0.105 0.000 0.816 12 A HN 0.492 nan 8.150 nan 0.000 0.477 13 S N -1.114 114.461 115.700 -0.209 0.000 2.624 13 S HA 0.424 4.894 4.470 0.001 0.000 0.263 13 S C 1.060 175.547 174.600 -0.188 0.000 1.287 13 S CA 0.083 58.181 58.200 -0.169 0.000 0.990 13 S CB 1.229 64.337 63.200 -0.153 0.000 0.950 13 S HN 0.532 nan 8.310 nan 0.000 0.561 14 G N -0.109 108.617 108.800 -0.123 0.000 3.181 14 G HA2 0.180 4.140 3.960 0.001 0.000 0.219 14 G HA3 0.180 4.140 3.960 0.001 0.000 0.219 14 G C 0.638 175.475 174.900 -0.106 0.000 1.182 14 G CA -0.549 44.487 45.100 -0.106 0.000 0.791 14 G HN 0.704 nan 8.290 nan 0.000 0.537 15 R N 0.201 120.615 120.500 -0.143 0.000 2.776 15 R HA 0.131 4.471 4.340 0.001 0.000 0.391 15 R C 1.405 177.622 176.300 -0.139 0.000 1.116 15 R CA 0.368 56.419 56.100 -0.082 0.000 1.056 15 R CB 0.381 30.688 30.300 0.011 0.000 1.369 15 R HN 0.274 nan 8.270 nan 0.000 0.590 16 T N -3.807 110.566 114.554 -0.303 0.000 3.044 16 T HA 0.142 4.493 4.350 0.001 0.000 0.250 16 T C 1.114 175.759 174.700 -0.091 0.000 1.081 16 T CA 0.103 61.996 62.100 -0.345 0.000 1.040 16 T CB 0.627 69.163 68.868 -0.553 0.000 0.962 16 T HN 0.202 nan 8.240 nan 0.000 0.506 17 G N 1.050 109.807 108.800 -0.071 0.000 2.525 17 G HA2 0.499 4.459 3.960 0.001 0.000 0.287 17 G HA3 0.499 4.459 3.960 0.001 0.000 0.287 17 G C -0.506 174.396 174.900 0.003 0.000 1.350 17 G CA -1.254 43.829 45.100 -0.028 0.000 1.039 17 G HN 0.411 nan 8.290 nan 0.000 0.513 18 R N 0.012 120.513 120.500 0.003 0.000 2.449 18 R HA 0.152 4.493 4.340 0.001 0.000 0.296 18 R C -0.116 176.186 176.300 0.003 0.000 1.047 18 R CA 0.212 56.318 56.100 0.009 0.000 1.018 18 R CB 0.596 30.899 30.300 0.004 0.000 0.962 18 R HN 0.347 nan 8.270 nan 0.000 0.428 19 R N 2.322 122.827 120.500 0.009 0.000 2.254 19 R HA 0.164 4.505 4.340 0.001 0.000 0.318 19 R C -0.167 176.123 176.300 -0.017 0.000 1.031 19 R CA -0.660 55.440 56.100 0.001 0.000 0.905 19 R CB 0.670 30.978 30.300 0.014 0.000 1.050 19 R HN 0.478 nan 8.270 nan 0.000 0.456 20 N N 1.252 119.933 118.700 -0.032 0.000 2.525 20 N HA 0.139 4.880 4.740 0.001 0.000 0.271 20 N C -0.191 175.268 175.510 -0.086 0.000 1.194 20 N CA -0.072 52.943 53.050 -0.059 0.000 0.964 20 N CB 1.101 39.546 38.487 -0.069 0.000 1.126 20 N HN 0.624 nan 8.380 nan 0.000 0.452 21 A N 1.060 123.813 122.820 -0.112 0.000 2.366 21 A HA 0.434 4.755 4.320 0.001 0.000 0.249 21 A C 0.397 177.813 177.584 -0.279 0.000 1.084 21 A CA -0.263 51.691 52.037 -0.139 0.000 0.794 21 A CB -0.146 18.788 19.000 -0.110 0.000 1.034 21 A HN 0.665 nan 8.150 nan 0.000 0.491 22 I N -1.940 118.493 120.570 -0.229 0.000 2.982 22 I HA 0.845 5.016 4.170 0.001 0.000 0.312 22 I C -0.535 175.512 176.117 -0.117 0.000 1.041 22 I CA -0.858 60.270 61.300 -0.285 0.000 1.053 22 I CB 1.899 39.861 38.000 -0.063 0.000 1.248 22 I HN 0.725 nan 8.210 nan 0.000 0.471 23 H N -0.179 118.893 119.070 0.004 0.000 3.154 23 H HA 0.505 5.062 4.556 0.002 0.000 0.330 23 H C -1.709 173.620 175.328 0.003 0.000 1.033 23 H CA -1.848 54.202 56.048 0.003 0.000 1.393 23 H CB -0.382 29.381 29.762 0.003 0.000 1.951 23 H HN 0.743 nan 8.280 nan 0.000 0.466 24 D N 0.000 120.467 120.400 0.112 0.000 0.000 24 D HA 0.000 4.641 4.640 0.001 0.000 0.000 24 D CA 0.000 54.020 54.000 0.034 0.000 0.000 24 D CB 0.000 40.817 40.800 0.029 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000