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 3l9n_1_C DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH 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 62.148 62.100 0.081 0.000 1.349 5 T CB 0.000 68.940 68.868 0.120 0.000 0.612 6 T N 0.590 115.204 114.554 0.100 0.000 2.720 6 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 6 T C 1.401 176.200 174.700 0.165 0.000 1.037 6 T CA 2.123 64.286 62.100 0.104 0.000 1.144 6 T CB -0.690 68.227 68.868 0.083 0.000 0.864 6 T HN 0.653 nan 8.240 nan 0.000 0.444 7 Y N 2.315 122.661 120.300 0.075 0.000 2.165 7 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 7 Y C 2.511 178.500 175.900 0.148 0.000 1.155 7 Y CA 0.821 58.996 58.100 0.126 0.000 1.164 7 Y CB -0.902 37.611 38.460 0.088 0.000 0.978 7 Y HN 0.185 nan 8.280 nan 0.000 0.513 8 A N 0.209 123.031 122.820 0.003 0.000 1.908 8 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 8 A C 1.969 179.495 177.584 -0.098 0.000 1.181 8 A CA 2.023 53.995 52.037 -0.108 0.000 0.627 8 A CB -0.880 18.119 19.000 -0.002 0.000 0.818 8 A HN 0.545 nan 8.150 nan 0.000 0.445 9 D N -0.992 119.403 120.400 -0.009 0.000 2.117 9 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 9 D C 1.592 177.902 176.300 0.017 0.000 0.987 9 D CA 1.273 55.277 54.000 0.007 0.000 0.829 9 D CB -0.527 40.299 40.800 0.043 0.000 0.961 9 D HN 0.444 nan 8.370 nan 0.000 0.460 10 F N 1.996 121.881 119.950 -0.107 0.000 2.069 10 F HA -0.223 4.304 4.527 0.000 0.000 0.298 10 F C 2.063 177.771 175.800 -0.153 0.000 1.113 10 F CA 1.084 59.021 58.000 -0.105 0.000 1.214 10 F CB -0.399 38.557 39.000 -0.074 0.000 0.978 10 F HN -0.164 nan 8.300 nan 0.000 0.474 11 I N 1.155 121.447 120.570 -0.463 0.000 2.151 11 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 11 I C 2.789 178.693 176.117 -0.355 0.000 1.080 11 I CA 1.608 62.586 61.300 -0.536 0.000 1.339 11 I CB -2.275 35.457 38.000 -0.446 0.000 1.039 11 I HN 0.266 nan 8.210 nan 0.000 0.409 12 A N 1.066 123.749 122.820 -0.228 0.000 2.032 12 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 12 A C 2.514 180.014 177.584 -0.139 0.000 1.165 12 A CA 2.309 54.257 52.037 -0.148 0.000 0.645 12 A CB -0.847 18.098 19.000 -0.092 0.000 0.807 12 A HN 0.612 nan 8.150 nan 0.000 0.453 13 S N -1.439 114.167 115.700 -0.158 0.000 2.419 13 S HA 0.202 4.672 4.470 -0.000 0.000 0.233 13 S C 1.712 176.223 174.600 -0.149 0.000 1.016 13 S CA 1.467 59.597 58.200 -0.117 0.000 0.974 13 S CB -0.800 62.358 63.200 -0.070 0.000 0.786 13 S HN 2.042 nan 8.310 nan 0.000 0.492 14 G N 1.151 109.809 108.800 -0.237 0.000 2.162 14 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 14 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 14 G C 0.325 175.116 174.900 -0.181 0.000 0.976 14 G CA 0.248 45.230 45.100 -0.197 0.000 0.655 14 G HN 0.592 nan 8.290 nan 0.000 0.533 15 R N 0.698 121.067 120.500 -0.217 0.000 3.463 15 R HA 0.362 4.702 4.340 -0.000 0.000 0.303 15 R C 1.632 177.853 176.300 -0.131 0.000 1.370 15 R CA 0.495 56.532 56.100 -0.105 0.000 1.524 15 R CB 0.080 30.380 30.300 -0.001 0.000 1.389 15 R HN 0.386 nan 8.270 nan 0.000 0.640 16 T N -3.789 110.636 114.554 -0.215 0.000 3.060 16 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 16 T C 1.058 175.774 174.700 0.026 0.000 1.079 16 T CA -0.102 61.910 62.100 -0.146 0.000 1.013 16 T CB 0.748 69.457 68.868 -0.265 0.000 0.975 16 T HN 0.276 nan 8.240 nan 0.000 0.518 17 G N 0.896 109.701 108.800 0.008 0.000 2.531 17 G HA2 0.547 4.507 3.960 -0.000 0.000 0.313 17 G HA3 0.547 4.507 3.960 -0.000 0.000 0.313 17 G C -0.591 174.338 174.900 0.048 0.000 1.238 17 G CA -1.377 43.740 45.100 0.028 0.000 0.994 17 G HN 0.358 nan 8.290 nan 0.000 0.493 18 R N -0.001 120.524 120.500 0.041 0.000 2.504 18 R HA 0.061 4.401 4.340 -0.000 0.000 0.291 18 R C -0.072 176.254 176.300 0.043 0.000 0.974 18 R CA 0.539 56.664 56.100 0.043 0.000 1.077 18 R CB 0.355 30.674 30.300 0.032 0.000 0.926 18 R HN 0.355 nan 8.270 nan 0.000 0.407 19 R N 2.317 122.847 120.500 0.050 0.000 2.312 19 R HA 0.170 4.510 4.340 -0.000 0.000 0.311 19 R C -0.140 176.191 176.300 0.052 0.000 1.004 19 R CA -0.485 55.646 56.100 0.052 0.000 0.902 19 R CB 1.164 31.499 30.300 0.059 0.000 1.073 19 R HN 0.615 nan 8.270 nan 0.000 0.457 20 N N 0.427 119.165 118.700 0.064 0.000 2.515 20 N HA 0.293 5.033 4.740 -0.000 0.000 0.279 20 N C -0.505 175.062 175.510 0.096 0.000 1.164 20 N CA -0.518 52.581 53.050 0.082 0.000 0.982 20 N CB 1.198 39.763 38.487 0.129 0.000 1.170 20 N HN 0.549 nan 8.380 nan 0.000 0.474 21 A N 1.497 124.376 122.820 0.099 0.000 2.386 21 A HA 0.295 4.615 4.320 -0.000 0.000 0.248 21 A C 0.456 178.153 177.584 0.187 0.000 1.082 21 A CA -0.534 51.563 52.037 0.101 0.000 0.789 21 A CB -0.078 18.966 19.000 0.074 0.000 1.025 21 A HN 0.721 nan 8.150 nan 0.000 0.490 22 I N 0.594 121.235 120.570 0.118 0.000 2.575 22 I HA 0.526 4.696 4.170 -0.000 0.000 0.285 22 I C 0.107 176.310 176.117 0.144 0.000 1.085 22 I CA -0.370 60.970 61.300 0.066 0.000 1.403 22 I CB 0.503 38.499 38.000 -0.006 0.000 1.409 22 I HN 0.842 nan 8.210 nan 0.000 0.557 23 H N 0.000 119.073 119.070 0.005 0.000 2.539 23 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 23 H CA 0.000 56.050 56.048 0.004 0.000 1.023 23 H CB 0.000 29.764 29.762 0.004 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496