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 2uvy_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 0.096 0.000 1.109 5 T CA 0.000 62.153 62.100 0.088 0.000 1.349 5 T CB 0.000 68.946 68.868 0.130 0.000 0.612 6 T N 0.492 115.106 114.554 0.101 0.000 2.746 6 T HA -0.062 4.289 4.350 0.001 0.000 0.267 6 T C 1.421 176.210 174.700 0.148 0.000 1.039 6 T CA 1.964 64.123 62.100 0.099 0.000 1.142 6 T CB -0.691 68.221 68.868 0.073 0.000 0.866 6 T HN 0.654 nan 8.240 nan 0.000 0.444 7 Y N 2.373 122.714 120.300 0.069 0.000 2.128 7 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 7 Y C 2.510 178.490 175.900 0.134 0.000 1.154 7 Y CA 1.083 59.248 58.100 0.110 0.000 1.149 7 Y CB -0.776 37.726 38.460 0.071 0.000 0.976 7 Y HN 0.175 nan 8.280 nan 0.000 0.505 8 A N 0.182 123.001 122.820 -0.002 0.000 1.902 8 A HA -0.188 4.133 4.320 0.001 0.000 0.217 8 A C 1.948 179.472 177.584 -0.100 0.000 1.181 8 A CA 1.956 53.932 52.037 -0.101 0.000 0.623 8 A CB -0.822 18.199 19.000 0.035 0.000 0.818 8 A HN 0.583 nan 8.150 nan 0.000 0.443 9 D N -1.133 119.258 120.400 -0.014 0.000 2.117 9 D HA -0.117 4.523 4.640 0.001 0.000 0.198 9 D C 1.613 177.919 176.300 0.010 0.000 0.982 9 D CA 1.129 55.131 54.000 0.003 0.000 0.828 9 D CB -0.432 40.391 40.800 0.039 0.000 0.967 9 D HN 0.446 nan 8.370 nan 0.000 0.464 10 F N 1.809 121.687 119.950 -0.121 0.000 2.075 10 F HA -0.174 4.353 4.527 0.001 0.000 0.297 10 F C 2.111 177.811 175.800 -0.166 0.000 1.113 10 F CA 0.998 58.926 58.000 -0.120 0.000 1.218 10 F CB -0.234 38.707 39.000 -0.098 0.000 0.984 10 F HN -0.165 nan 8.300 nan 0.000 0.472 11 I N 0.656 121.002 120.570 -0.374 0.000 2.361 11 I HA -0.223 3.948 4.170 0.001 0.000 0.251 11 I C 2.520 178.441 176.117 -0.326 0.000 1.133 11 I CA 1.450 62.478 61.300 -0.452 0.000 1.413 11 I CB -2.113 35.595 38.000 -0.487 0.000 1.073 11 I HN 0.261 nan 8.210 nan 0.000 0.424 12 A N 0.469 123.148 122.820 -0.236 0.000 2.208 12 A HA 0.011 4.332 4.320 0.001 0.000 0.209 12 A C 1.491 178.982 177.584 -0.156 0.000 1.161 12 A CA 0.496 52.437 52.037 -0.159 0.000 0.782 12 A CB -0.426 18.513 19.000 -0.102 0.000 0.816 12 A HN 0.510 nan 8.150 nan 0.000 0.477 13 S N -1.265 114.309 115.700 -0.209 0.000 2.614 13 S HA 0.436 4.907 4.470 0.001 0.000 0.265 13 S C 1.078 175.566 174.600 -0.188 0.000 1.303 13 S CA 0.034 58.133 58.200 -0.170 0.000 1.000 13 S CB 1.259 64.367 63.200 -0.154 0.000 0.935 13 S HN 0.516 nan 8.310 nan 0.000 0.551 14 G N -0.162 108.565 108.800 -0.122 0.000 3.124 14 G HA2 0.147 4.108 3.960 0.001 0.000 0.212 14 G HA3 0.147 4.108 3.960 0.001 0.000 0.212 14 G C 0.654 175.492 174.900 -0.103 0.000 1.181 14 G CA -0.500 44.539 45.100 -0.103 0.000 0.803 14 G HN 0.706 nan 8.290 nan 0.000 0.529 15 R N 0.141 120.555 120.500 -0.144 0.000 2.776 15 R HA 0.130 4.471 4.340 0.001 0.000 0.391 15 R C 1.372 177.582 176.300 -0.149 0.000 1.116 15 R CA 0.382 56.432 56.100 -0.083 0.000 1.056 15 R CB 0.379 30.686 30.300 0.013 0.000 1.369 15 R HN 0.274 nan 8.270 nan 0.000 0.590 16 T N -3.804 110.568 114.554 -0.305 0.000 3.044 16 T HA 0.146 4.497 4.350 0.001 0.000 0.250 16 T C 1.087 175.741 174.700 -0.078 0.000 1.081 16 T CA 0.058 61.961 62.100 -0.329 0.000 1.040 16 T CB 0.656 69.192 68.868 -0.553 0.000 0.962 16 T HN 0.199 nan 8.240 nan 0.000 0.506 17 G N 0.989 109.752 108.800 -0.060 0.000 2.543 17 G HA2 0.510 4.471 3.960 0.001 0.000 0.290 17 G HA3 0.510 4.471 3.960 0.001 0.000 0.290 17 G C -0.492 174.418 174.900 0.016 0.000 1.310 17 G CA -1.245 43.845 45.100 -0.016 0.000 1.025 17 G HN 0.406 nan 8.290 nan 0.000 0.502 18 R N -0.122 120.390 120.500 0.019 0.000 2.522 18 R HA 0.128 4.469 4.340 0.001 0.000 0.284 18 R C -0.038 176.281 176.300 0.031 0.000 1.032 18 R CA 0.369 56.487 56.100 0.030 0.000 1.049 18 R CB 0.511 30.826 30.300 0.025 0.000 0.956 18 R HN 0.363 nan 8.270 nan 0.000 0.422 19 R N 2.172 122.696 120.500 0.040 0.000 2.312 19 R HA 0.203 4.543 4.340 0.001 0.000 0.311 19 R C -0.231 176.095 176.300 0.043 0.000 1.004 19 R CA -0.719 55.406 56.100 0.043 0.000 0.902 19 R CB 0.854 31.185 30.300 0.051 0.000 1.073 19 R HN 0.494 nan 8.270 nan 0.000 0.457 20 N N 1.079 119.810 118.700 0.051 0.000 2.515 20 N HA 0.201 4.941 4.740 0.001 0.000 0.279 20 N C -0.286 175.263 175.510 0.064 0.000 1.164 20 N CA -0.231 52.860 53.050 0.069 0.000 0.982 20 N CB 1.317 39.867 38.487 0.103 0.000 1.170 20 N HN 0.627 nan 8.380 nan 0.000 0.474 21 A N 1.410 124.254 122.820 0.040 0.000 2.425 21 A HA 0.271 4.592 4.320 0.001 0.000 0.242 21 A C 0.790 178.378 177.584 0.007 0.000 1.077 21 A CA -0.467 51.565 52.037 -0.009 0.000 0.781 21 A CB -0.247 18.709 19.000 -0.074 0.000 1.020 21 A HN 0.736 nan 8.150 nan 0.000 0.494 22 I N -0.150 120.417 120.570 -0.005 0.000 2.638 22 I HA 0.400 4.570 4.170 0.001 0.000 0.286 22 I C -0.093 176.007 176.117 -0.028 0.000 1.088 22 I CA -0.253 61.081 61.300 0.057 0.000 1.397 22 I CB 0.472 38.496 38.000 0.039 0.000 1.414 22 I HN 0.621 nan 8.210 nan 0.000 0.566 23 H N 4.354 123.426 119.070 0.004 0.000 2.651 23 H HA 0.621 5.178 4.556 0.002 0.000 0.353 23 H C -0.986 174.344 175.328 0.003 0.000 1.178 23 H CA -0.482 55.567 56.048 0.003 0.000 1.224 23 H CB 1.992 31.755 29.762 0.002 0.000 1.702 23 H HN 0.879 nan 8.280 nan 0.000 0.550 24 D N 0.000 120.475 120.400 0.125 0.000 0.000 24 D HA 0.000 4.641 4.640 0.001 0.000 0.000 24 D CA 0.000 54.040 54.000 0.066 0.000 0.000 24 D CB 0.000 40.826 40.800 0.043 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000