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 1ydr_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 0.000 174.761 174.700 0.101 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.939 68.868 0.119 0.000 0.612 6 T N 0.853 115.468 114.554 0.101 0.000 2.665 6 T HA -0.138 4.214 4.350 0.003 0.000 0.268 6 T C 1.382 176.168 174.700 0.144 0.000 1.035 6 T CA 2.159 64.319 62.100 0.100 0.000 1.151 6 T CB -0.737 68.178 68.868 0.078 0.000 0.862 6 T HN 0.665 nan 8.240 nan 0.000 0.438 7 Y N 2.246 122.592 120.300 0.077 0.000 2.114 7 Y HA -0.184 4.367 4.550 0.002 0.000 0.282 7 Y C 2.588 178.572 175.900 0.140 0.000 1.165 7 Y CA 1.177 59.350 58.100 0.121 0.000 1.148 7 Y CB -0.869 37.638 38.460 0.078 0.000 0.972 7 Y HN 0.197 nan 8.280 nan 0.000 0.504 8 A N -0.033 122.840 122.820 0.088 0.000 1.908 8 A HA -0.212 4.110 4.320 0.003 0.000 0.218 8 A C 1.965 179.517 177.584 -0.053 0.000 1.181 8 A CA 2.050 54.088 52.037 0.002 0.000 0.627 8 A CB -0.863 18.180 19.000 0.071 0.000 0.818 8 A HN 0.561 nan 8.150 nan 0.000 0.445 9 D N -1.155 119.246 120.400 0.002 0.000 2.117 9 D HA -0.123 4.518 4.640 0.003 0.000 0.197 9 D C 1.604 177.897 176.300 -0.013 0.000 0.987 9 D CA 1.231 55.233 54.000 0.003 0.000 0.829 9 D CB -0.464 40.359 40.800 0.040 0.000 0.961 9 D HN 0.453 nan 8.370 nan 0.000 0.460 10 F N 1.655 121.521 119.950 -0.141 0.000 2.102 10 F HA -0.170 4.358 4.527 0.003 0.000 0.298 10 F C 2.019 177.701 175.800 -0.196 0.000 1.105 10 F CA 0.945 58.850 58.000 -0.158 0.000 1.239 10 F CB -0.202 38.693 39.000 -0.176 0.000 0.991 10 F HN -0.151 nan 8.300 nan 0.000 0.474 11 I N 0.777 121.064 120.570 -0.471 0.000 2.361 11 I HA -0.211 3.961 4.170 0.003 0.000 0.251 11 I C 2.448 178.364 176.117 -0.335 0.000 1.133 11 I CA 1.436 62.443 61.300 -0.490 0.000 1.413 11 I CB -2.242 35.521 38.000 -0.395 0.000 1.073 11 I HN 0.274 nan 8.210 nan 0.000 0.424 12 A N 0.315 122.995 122.820 -0.235 0.000 2.251 12 A HA 0.088 4.410 4.320 0.003 0.000 0.209 12 A C 1.400 178.887 177.584 -0.160 0.000 1.187 12 A CA 0.319 52.261 52.037 -0.157 0.000 0.823 12 A CB -0.367 18.576 19.000 -0.095 0.000 0.846 12 A HN 0.467 nan 8.150 nan 0.000 0.486 13 S N -1.306 114.255 115.700 -0.232 0.000 2.645 13 S HA 0.449 4.921 4.470 0.003 0.000 0.266 13 S C 1.211 175.694 174.600 -0.195 0.000 1.258 13 S CA 0.139 58.224 58.200 -0.192 0.000 0.990 13 S CB 1.261 64.345 63.200 -0.194 0.000 0.967 13 S HN 0.477 nan 8.310 nan 0.000 0.556 14 G N 0.058 108.784 108.800 -0.123 0.000 2.813 14 G HA2 0.100 4.062 3.960 0.003 0.000 0.209 14 G HA3 0.100 4.062 3.960 0.003 0.000 0.209 14 G C 0.729 175.572 174.900 -0.096 0.000 1.150 14 G CA -0.399 44.643 45.100 -0.097 0.000 0.785 14 G HN 0.732 nan 8.290 nan 0.000 0.535 15 R N 0.850 121.284 120.500 -0.109 0.000 3.135 15 R HA 0.184 4.526 4.340 0.003 0.000 0.343 15 R C 0.977 177.232 176.300 -0.074 0.000 1.227 15 R CA 0.278 56.351 56.100 -0.045 0.000 1.227 15 R CB 0.149 30.476 30.300 0.045 0.000 1.436 15 R HN 0.245 nan 8.270 nan 0.000 0.595 16 T N -3.461 110.958 114.554 -0.226 0.000 3.037 16 T HA 0.110 4.462 4.350 0.003 0.000 0.251 16 T C 1.209 175.880 174.700 -0.050 0.000 1.079 16 T CA 0.111 62.046 62.100 -0.274 0.000 1.067 16 T CB 0.572 69.161 68.868 -0.465 0.000 0.948 16 T HN 0.293 nan 8.240 nan 0.000 0.496 17 G N 0.954 109.730 108.800 -0.040 0.000 2.525 17 G HA2 0.503 4.465 3.960 0.003 0.000 0.287 17 G HA3 0.503 4.465 3.960 0.003 0.000 0.287 17 G C -0.556 174.358 174.900 0.023 0.000 1.350 17 G CA -1.287 43.809 45.100 -0.006 0.000 1.039 17 G HN 0.317 nan 8.290 nan 0.000 0.513 18 R N 0.202 120.714 120.500 0.021 0.000 2.446 18 R HA 0.085 4.427 4.340 0.003 0.000 0.314 18 R C 0.056 176.370 176.300 0.023 0.000 1.003 18 R CA 0.269 56.385 56.100 0.026 0.000 1.018 18 R CB 0.371 30.684 30.300 0.021 0.000 0.945 18 R HN 0.332 nan 8.270 nan 0.000 0.419 19 R N 2.606 123.124 120.500 0.030 0.000 2.267 19 R HA 0.092 4.434 4.340 0.003 0.000 0.319 19 R C 0.056 176.367 176.300 0.018 0.000 1.067 19 R CA -0.170 55.945 56.100 0.024 0.000 0.936 19 R CB 0.589 30.908 30.300 0.032 0.000 1.006 19 R HN 0.574 nan 8.270 nan 0.000 0.452 20 N N 0.935 119.642 118.700 0.011 0.000 2.513 20 N HA 0.225 4.967 4.740 0.003 0.000 0.274 20 N C -0.526 174.984 175.510 0.001 0.000 1.189 20 N CA -0.345 52.712 53.050 0.012 0.000 0.975 20 N CB 1.348 39.843 38.487 0.013 0.000 1.157 20 N HN 0.522 nan 8.380 nan 0.000 0.465 21 A N 1.502 124.329 122.820 0.011 0.000 2.316 21 A HA 0.403 4.724 4.320 0.003 0.000 0.284 21 A C 0.284 177.844 177.584 -0.041 0.000 1.115 21 A CA -0.629 51.408 52.037 0.001 0.000 0.812 21 A CB 0.031 19.046 19.000 0.025 0.000 1.064 21 A HN 0.734 nan 8.150 nan 0.000 0.489 22 I N 1.144 121.672 120.570 -0.070 0.000 2.352 22 I HA 0.410 4.582 4.170 0.003 0.000 0.290 22 I C 0.725 176.780 176.117 -0.102 0.000 1.036 22 I CA -0.575 60.630 61.300 -0.160 0.000 1.336 22 I CB 0.381 38.316 38.000 -0.108 0.000 1.407 22 I HN 0.861 nan 8.210 nan 0.000 0.497 23 H N 3.759 122.831 119.070 0.004 0.000 3.979 23 H HA 0.392 4.949 4.556 0.002 0.000 0.141 23 H C -0.390 174.940 175.328 0.003 0.000 1.545 23 H CA -0.652 55.397 56.048 0.003 0.000 1.404 23 H CB -0.368 29.395 29.762 0.003 0.000 0.943 23 H HN 0.641 nan 8.280 nan 0.000 0.596 24 D N 0.000 120.595 120.400 0.324 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.103 54.000 0.172 0.000 0.000 24 D CB 0.000 40.913 40.800 0.188 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000