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 2uvx_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 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.943 68.868 0.125 0.000 0.612 6 T N 0.612 115.225 114.554 0.099 0.000 2.777 6 T HA -0.055 4.297 4.350 0.003 0.000 0.266 6 T C 1.414 176.202 174.700 0.147 0.000 1.040 6 T CA 1.917 64.075 62.100 0.097 0.000 1.141 6 T CB -0.683 68.227 68.868 0.070 0.000 0.868 6 T HN 0.653 nan 8.240 nan 0.000 0.444 7 Y N 2.451 122.791 120.300 0.066 0.000 2.081 7 Y HA -0.153 4.398 4.550 0.002 0.000 0.280 7 Y C 2.547 178.529 175.900 0.136 0.000 1.163 7 Y CA 1.179 59.344 58.100 0.108 0.000 1.135 7 Y CB -0.839 37.663 38.460 0.070 0.000 0.970 7 Y HN 0.172 nan 8.280 nan 0.000 0.498 8 A N 0.146 122.968 122.820 0.003 0.000 1.940 8 A HA -0.203 4.119 4.320 0.003 0.000 0.219 8 A C 1.944 179.469 177.584 -0.099 0.000 1.176 8 A CA 2.018 53.991 52.037 -0.107 0.000 0.631 8 A CB -0.844 18.175 19.000 0.031 0.000 0.814 8 A HN 0.602 nan 8.150 nan 0.000 0.446 9 D N -1.216 119.176 120.400 -0.014 0.000 2.117 9 D HA -0.109 4.533 4.640 0.003 0.000 0.198 9 D C 1.604 177.908 176.300 0.007 0.000 0.982 9 D CA 1.109 55.110 54.000 0.001 0.000 0.828 9 D CB -0.418 40.405 40.800 0.038 0.000 0.967 9 D HN 0.454 nan 8.370 nan 0.000 0.464 10 F N 1.737 121.613 119.950 -0.125 0.000 2.075 10 F HA -0.178 4.350 4.527 0.003 0.000 0.297 10 F C 2.077 177.775 175.800 -0.169 0.000 1.113 10 F CA 1.028 58.953 58.000 -0.125 0.000 1.218 10 F CB -0.223 38.714 39.000 -0.104 0.000 0.984 10 F HN -0.158 nan 8.300 nan 0.000 0.472 11 I N 0.652 120.989 120.570 -0.388 0.000 2.454 11 I HA -0.198 3.974 4.170 0.003 0.000 0.254 11 I C 2.490 178.405 176.117 -0.337 0.000 1.156 11 I CA 1.407 62.424 61.300 -0.472 0.000 1.433 11 I CB -2.086 35.612 38.000 -0.505 0.000 1.082 11 I HN 0.276 nan 8.210 nan 0.000 0.432 12 A N 0.334 123.007 122.820 -0.245 0.000 2.208 12 A HA 0.028 4.350 4.320 0.003 0.000 0.209 12 A C 1.500 178.989 177.584 -0.158 0.000 1.161 12 A CA 0.461 52.399 52.037 -0.164 0.000 0.782 12 A CB -0.370 18.566 19.000 -0.107 0.000 0.816 12 A HN 0.493 nan 8.150 nan 0.000 0.477 13 S N -1.266 114.309 115.700 -0.209 0.000 2.624 13 S HA 0.434 4.906 4.470 0.003 0.000 0.263 13 S C 1.141 175.630 174.600 -0.185 0.000 1.287 13 S CA 0.064 58.163 58.200 -0.168 0.000 0.990 13 S CB 1.190 64.301 63.200 -0.148 0.000 0.950 13 S HN 0.506 nan 8.310 nan 0.000 0.561 14 G N -0.287 108.441 108.800 -0.119 0.000 2.920 14 G HA2 0.130 4.092 3.960 0.003 0.000 0.208 14 G HA3 0.130 4.092 3.960 0.003 0.000 0.208 14 G C 0.712 175.552 174.900 -0.100 0.000 1.159 14 G CA -0.451 44.590 45.100 -0.099 0.000 0.784 14 G HN 0.707 nan 8.290 nan 0.000 0.535 15 R N 0.236 120.655 120.500 -0.135 0.000 2.776 15 R HA 0.133 4.475 4.340 0.003 0.000 0.391 15 R C 1.369 177.592 176.300 -0.129 0.000 1.116 15 R CA 0.410 56.465 56.100 -0.074 0.000 1.056 15 R CB 0.330 30.639 30.300 0.015 0.000 1.369 15 R HN 0.262 nan 8.270 nan 0.000 0.590 16 T N -3.682 110.700 114.554 -0.286 0.000 3.044 16 T HA 0.138 4.490 4.350 0.003 0.000 0.250 16 T C 1.076 175.729 174.700 -0.080 0.000 1.081 16 T CA 0.122 62.023 62.100 -0.332 0.000 1.040 16 T CB 0.615 69.148 68.868 -0.559 0.000 0.962 16 T HN 0.213 nan 8.240 nan 0.000 0.506 17 G N 0.933 109.698 108.800 -0.059 0.000 2.525 17 G HA2 0.530 4.492 3.960 0.003 0.000 0.287 17 G HA3 0.530 4.492 3.960 0.003 0.000 0.287 17 G C -0.518 174.391 174.900 0.015 0.000 1.350 17 G CA -1.267 43.824 45.100 -0.016 0.000 1.039 17 G HN 0.406 nan 8.290 nan 0.000 0.513 18 R N -0.181 120.329 120.500 0.016 0.000 2.537 18 R HA 0.202 4.544 4.340 0.003 0.000 0.280 18 R C -0.179 176.135 176.300 0.023 0.000 1.058 18 R CA 0.233 56.347 56.100 0.025 0.000 1.057 18 R CB 0.641 30.952 30.300 0.019 0.000 0.973 18 R HN 0.357 nan 8.270 nan 0.000 0.438 19 R N 2.119 122.637 120.500 0.031 0.000 2.346 19 R HA 0.217 4.559 4.340 0.003 0.000 0.311 19 R C -0.345 175.971 176.300 0.026 0.000 0.983 19 R CA -0.772 55.346 56.100 0.030 0.000 0.880 19 R CB 0.908 31.233 30.300 0.040 0.000 1.100 19 R HN 0.480 nan 8.270 nan 0.000 0.453 20 N N 1.292 120.006 118.700 0.023 0.000 2.530 20 N HA 0.165 4.907 4.740 0.003 0.000 0.277 20 N C -0.163 175.364 175.510 0.028 0.000 1.168 20 N CA -0.125 52.939 53.050 0.024 0.000 0.979 20 N CB 1.250 39.749 38.487 0.021 0.000 1.141 20 N HN 0.637 nan 8.380 nan 0.000 0.459 21 A N 1.177 124.018 122.820 0.034 0.000 2.406 21 A HA 0.365 4.687 4.320 0.003 0.000 0.243 21 A C 0.449 178.063 177.584 0.050 0.000 1.082 21 A CA -0.123 51.939 52.037 0.042 0.000 0.786 21 A CB -0.200 18.834 19.000 0.058 0.000 1.029 21 A HN 0.656 nan 8.150 nan 0.000 0.495 22 I N -1.974 118.622 120.570 0.044 0.000 3.100 22 I HA 0.807 4.979 4.170 0.003 0.000 0.312 22 I C 0.121 176.294 176.117 0.094 0.000 1.063 22 I CA -0.578 60.753 61.300 0.052 0.000 1.031 22 I CB 1.328 39.338 38.000 0.016 0.000 1.243 22 I HN 0.685 nan 8.210 nan 0.000 0.483 23 H N -0.473 118.599 119.070 0.004 0.000 2.935 23 H HA 0.294 4.851 4.556 0.002 0.000 0.297 23 H C -1.388 173.942 175.328 0.003 0.000 1.423 23 H CA -0.517 55.533 56.048 0.003 0.000 1.161 23 H CB 1.879 31.642 29.762 0.003 0.000 1.841 23 H HN 0.737 nan 8.280 nan 0.000 0.506 24 D N 0.000 120.537 120.400 0.229 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.087 54.000 0.146 0.000 0.000 24 D CB 0.000 40.876 40.800 0.126 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000