============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 6 0.840 18.839 19.928 8.925 -99.200 -91.000 TYR 21 0.840 15.457 -3.719 5.192 -99.200 -91.000 HIS 39 0.900 10.406 13.146 24.797 -99.200 -91.000 PHE 50 1.000 28.963 2.293 34.313 -99.200 -91.000 TYR 56 0.840 19.527 2.446 33.826 -99.200 -91.000 HIS 63 0.900 25.395 16.380 24.598 -99.200 -91.000 HIS 66 0.900 18.847 17.674 20.501 -99.200 -91.000 TYR 90 0.840 20.257 -1.901 25.677 -99.200 -91.000 TYR 103 0.840 40.606 11.027 31.163 -99.200 -91.000 TRP 112 1.040 26.433 -2.092 31.577 -99.200 -91.000 TRP6 112 1.020 24.770 -1.736 29.956 -99.200 -91.000 TYR 142 0.840 36.332 -1.071 14.592 -99.200 -91.000 TYR 166 0.840 42.771 11.914 21.986 -99.200 -91.000 TYR 170 0.840 41.770 6.962 21.748 -99.200 -91.000 PHE 188 1.000 28.835 23.594 15.531 -99.200 -91.000 TYR 205 0.840 11.697 20.265 16.987 -99.200 -91.000 TYR 208 0.840 16.736 19.999 26.115 -99.200 -91.000 TYR 213 0.840 9.178 16.790 21.021 -99.200 -91.000 HIS 225 0.900 21.446 13.505 12.239 -99.200 -91.000 TYR 237 0.840 22.622 -5.730 3.273 -99.200 -91.000 PHE 260 1.000 43.059 19.718 9.013 -99.200 -91.000 TYR 261 0.840 39.457 22.639 6.579 -99.200 -91.000 TYR 262 0.840 33.380 20.178 3.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh6A1 ALA 1 HA -0.00 0.01 0.17 -0.75 4.34 3.77 1bh6A1 ALA 1 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.29 1bh6A1 GLN 2 H -0.01 0.06 -0.09 -0.55 8.47 7.88 1bh6A1 GLN 2 HA -0.03 0.19 0.14 -0.75 4.36 3.90 1bh6A1 GLN 2 HB2 -0.01 -0.09 -0.25 -0.04 2.15 1.77 1bh6A1 GLN 2 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.91 1bh6A1 GLN 2 HG2 -0.00 -0.11 -0.57 -0.04 2.40 1.68 1bh6A1 GLN 2 HG3 -0.02 0.11 -0.49 -0.04 2.39 1.95 1bh6A1 GLN 2 HE21 0.00 -0.10 0.02 -0.04 6.97 6.85 1bh6A1 GLN 2 HE22 0.00 -0.09 -0.13 -0.04 7.69 7.43 1bh6A1 THR 3 H -0.03 0.79 0.23 -0.55 8.28 8.72 1bh6A1 THR 3 HA -0.00 0.06 0.71 -0.75 4.39 4.40 1bh6A1 THR 3 HB 0.07 0.06 0.11 -0.04 4.32 4.52 1bh6A1 THR 3 HG23 -0.00 -0.04 -0.23 -0.04 1.22 0.90 1bh6A1 VAL 4 H 0.02 0.17 0.05 -0.55 8.24 7.92 1bh6A1 VAL 4 HA 0.02 0.22 0.86 -0.75 4.13 4.47 1bh6A1 VAL 4 HB 0.02 -0.06 0.13 -0.04 2.12 2.17 1bh6A1 VAL 4 HG13 0.02 0.04 -0.06 -0.04 0.97 0.94 1bh6A1 VAL 4 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 1bh6A1 PRO 5 HA 0.09 0.05 0.48 -0.51 4.44 4.55 1bh6A1 PRO 5 HB2 -0.02 -0.12 0.11 -0.04 2.28 2.20 1bh6A1 PRO 5 HB3 0.09 -0.06 0.23 -0.04 2.02 2.24 1bh6A1 PRO 5 HG2 0.01 0.14 0.16 -0.04 2.03 2.29 1bh6A1 PRO 5 HG3 0.13 0.07 0.08 -0.04 2.03 2.26 1bh6A1 PRO 5 HD2 0.02 0.21 0.30 -0.04 3.68 4.16 1bh6A1 PRO 5 HD3 0.04 0.32 0.27 -0.04 3.65 4.24 1bh6A1 TYR 6 H 0.16 0.14 0.23 -0.55 8.29 8.28 1bh6A1 TYR 6 HA 0.03 0.16 0.32 -0.75 4.56 4.32 1bh6A1 TYR 6 HB2 0.02 0.05 0.15 -0.04 3.06 3.23 1bh6A1 TYR 6 HB3 0.02 0.03 0.20 -0.04 2.98 3.19 1bh6A1 TYR 6 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 1bh6A1 TYR 6 HE2 0.02 0.17 -0.11 -0.04 6.85 6.89 1bh6A1 GLY 7 H -0.50 0.05 -0.36 -0.55 8.43 7.08 1bh6A1 GLY 7 HA2 -0.25 0.04 0.32 -0.51 4.01 3.61 1bh6A1 GLY 7 HA3 -0.27 0.06 0.27 -0.51 4.01 3.56 1bh6A1 ILE 8 H 0.00 0.43 -0.29 -0.55 8.25 7.84 1bh6A1 ILE 8 HA 0.07 0.04 0.36 -0.75 4.18 3.90 1bh6A1 ILE 8 HB 0.03 0.18 0.11 -0.04 1.89 2.16 1bh6A1 ILE 8 HG12 0.01 0.20 -0.17 -0.04 1.49 1.48 1bh6A1 ILE 8 HG13 0.03 -0.05 -0.12 -0.04 1.21 1.03 1bh6A1 ILE 8 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 1bh6A1 ILE 8 HD13 0.01 -0.04 0.00 -0.04 0.88 0.81 1bh6A1 PRO 9 HA 0.04 -0.10 0.45 -0.51 4.44 4.32 1bh6A1 PRO 9 HB2 0.05 0.07 -0.03 -0.04 2.28 2.34 1bh6A1 PRO 9 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1bh6A1 PRO 9 HG2 0.08 0.08 0.09 -0.04 2.03 2.25 1bh6A1 PRO 9 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1bh6A1 PRO 9 HD2 0.05 0.13 -0.10 -0.04 3.68 3.72 1bh6A1 PRO 9 HD3 0.04 0.13 0.07 -0.04 3.65 3.85 1bh6A1 LEU 10 H 0.08 0.45 -0.23 -0.55 8.37 8.13 1bh6A1 LEU 10 HA 0.06 0.03 0.39 -0.75 4.35 4.08 1bh6A1 LEU 10 HB2 0.21 0.04 0.12 -0.04 1.64 1.96 1bh6A1 LEU 10 HB3 0.07 -0.00 0.15 -0.04 1.64 1.82 1bh6A1 LEU 10 HG 0.05 0.04 -0.11 -0.04 1.64 1.59 1bh6A1 LEU 10 HD13 0.06 0.01 0.06 -0.04 0.93 1.01 1bh6A1 LEU 10 HD23 0.18 -0.04 -0.07 -0.04 0.89 0.92 1bh6A1 ILE 11 H 0.03 0.45 -0.17 -0.55 8.25 8.01 1bh6A1 ILE 11 HA 0.03 0.34 0.71 -0.75 4.18 4.50 1bh6A1 ILE 11 HB 0.04 -0.06 0.11 -0.04 1.89 1.94 1bh6A1 ILE 11 HG12 0.07 0.37 0.19 -0.04 1.49 2.08 1bh6A1 ILE 11 HG13 0.06 -0.18 -0.07 -0.04 1.21 0.98 1bh6A1 ILE 11 HG23 -0.03 0.01 0.05 -0.04 0.93 0.92 1bh6A1 ILE 11 HD13 0.13 -0.03 0.01 -0.04 0.88 0.94 1bh6A1 LYS 12 H 0.04 0.44 -0.42 -0.55 8.42 7.93 1bh6A1 LYS 12 HA 0.03 0.04 0.38 -0.75 4.32 4.02 1bh6A1 LYS 12 HB2 0.03 -0.16 0.20 -0.04 1.87 1.90 1bh6A1 LYS 12 HB3 0.03 -0.06 0.24 -0.04 1.79 1.96 1bh6A1 LYS 12 HG2 0.03 0.16 0.04 -0.04 1.46 1.65 1bh6A1 LYS 12 HG3 0.03 0.11 -0.25 -0.04 1.46 1.30 1bh6A1 LYS 12 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 1bh6A1 LYS 12 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 1bh6A1 LYS 12 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1bh6A1 LYS 12 HE3 0.02 0.08 0.03 -0.04 2.99 3.08 1bh6A1 ALA 13 H 0.04 0.50 -0.06 -0.55 8.40 8.34 1bh6A1 ALA 13 HA 0.04 0.09 0.40 -0.75 4.34 4.12 1bh6A1 ALA 13 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1bh6A1 ASP 14 H 0.03 0.13 -0.26 -0.55 8.40 7.75 1bh6A1 ASP 14 HA 0.02 0.16 0.41 -0.75 4.63 4.47 1bh6A1 ASP 14 HB2 0.02 0.05 -0.04 -0.04 2.71 2.71 1bh6A1 ASP 14 HB3 0.03 0.02 -0.03 -0.04 2.70 2.67 1bh6A1 LYS 15 H 0.03 0.14 -0.35 -0.55 8.42 7.69 1bh6A1 LYS 15 HA 0.02 0.05 0.38 -0.75 4.32 4.02 1bh6A1 LYS 15 HB2 0.04 0.11 0.01 -0.04 1.87 1.98 1bh6A1 LYS 15 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1bh6A1 LYS 15 HG2 0.03 -0.10 0.06 -0.04 1.46 1.41 1bh6A1 LYS 15 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1bh6A1 LYS 15 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1bh6A1 LYS 15 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 1bh6A1 LYS 15 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1bh6A1 LYS 15 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1bh6A1 VAL 16 H 0.04 0.24 -0.22 -0.55 8.24 7.75 1bh6A1 VAL 16 HA 0.09 0.08 0.57 -0.75 4.13 4.10 1bh6A1 VAL 16 HB 0.06 0.08 0.10 -0.04 2.12 2.32 1bh6A1 VAL 16 HG13 0.10 0.04 -0.07 -0.04 0.97 0.99 1bh6A1 VAL 16 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 1bh6A1 GLN 17 H 0.04 0.49 -0.04 -0.55 8.47 8.42 1bh6A1 GLN 17 HA 0.03 0.30 0.41 -0.75 4.36 4.35 1bh6A1 GLN 17 HB2 0.02 -0.00 0.14 -0.04 2.15 2.26 1bh6A1 GLN 17 HB3 0.01 -0.07 -0.07 -0.04 2.02 1.85 1bh6A1 GLN 17 HG2 0.03 -0.00 0.12 -0.04 2.40 2.50 1bh6A1 GLN 17 HG3 0.03 0.14 0.13 -0.04 2.39 2.65 1bh6A1 GLN 17 HE21 0.01 0.12 -0.04 -0.04 6.97 7.03 1bh6A1 GLN 17 HE22 0.02 0.48 0.06 -0.04 7.69 8.20 1bh6A1 ALA 18 H 0.02 0.45 -0.32 -0.55 8.40 8.00 1bh6A1 ALA 18 HA -0.01 0.02 0.48 -0.75 4.34 4.08 1bh6A1 ALA 18 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1bh6A1 GLN 19 H 0.02 0.32 -0.37 -0.55 8.47 7.90 1bh6A1 GLN 19 HA -0.02 0.00 0.49 -0.75 4.36 4.08 1bh6A1 GLN 19 HB2 0.16 0.18 0.16 -0.04 2.15 2.62 1bh6A1 GLN 19 HB3 0.12 -0.04 0.12 -0.04 2.02 2.19 1bh6A1 GLN 19 HG2 0.06 -0.07 0.05 -0.04 2.40 2.40 1bh6A1 GLN 19 HG3 0.05 0.16 0.10 -0.04 2.39 2.66 1bh6A1 GLN 19 HE21 0.06 0.03 -0.06 -0.04 6.97 6.96 1bh6A1 GLN 19 HE22 0.05 -0.05 -0.10 -0.04 7.69 7.55 1bh6A1 GLY 20 H -0.09 0.38 -0.70 -0.55 8.43 7.48 1bh6A1 GLY 20 HA2 -0.15 0.02 0.24 -0.51 4.01 3.61 1bh6A1 GLY 20 HA3 -0.31 0.07 0.68 -0.51 4.01 3.93 1bh6A1 TYR 21 H -0.06 0.37 -0.02 -0.55 8.29 8.02 1bh6A1 TYR 21 HA -0.02 0.10 0.87 -0.75 4.56 4.75 1bh6A1 TYR 21 HB2 -0.03 0.02 0.07 -0.04 3.06 3.08 1bh6A1 TYR 21 HB3 -0.04 0.01 -0.02 -0.04 2.98 2.90 1bh6A1 TYR 21 HD2 -0.05 -0.00 -0.10 -0.04 7.15 6.95 1bh6A1 TYR 21 HE2 -0.07 -0.00 0.02 -0.04 6.85 6.75 1bh6A1 LYS 22 H 0.07 0.13 0.12 -0.55 8.42 8.18 1bh6A1 LYS 22 HA 0.04 0.29 0.78 -0.75 4.32 4.68 1bh6A1 LYS 22 HB2 0.01 0.02 -0.01 -0.04 1.87 1.85 1bh6A1 LYS 22 HB3 0.01 -0.10 0.11 -0.04 1.79 1.78 1bh6A1 LYS 22 HG2 0.01 0.08 -0.09 -0.04 1.46 1.41 1bh6A1 LYS 22 HG3 -0.01 0.03 -0.59 -0.04 1.46 0.85 1bh6A1 LYS 22 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 1bh6A1 LYS 22 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 1bh6A1 LYS 22 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1bh6A1 LYS 22 HE3 -0.02 0.08 -0.07 -0.04 2.99 2.93 1bh6A1 GLY 23 H 0.08 0.19 -0.02 -0.55 8.43 8.13 1bh6A1 GLY 23 HA2 0.05 0.22 0.06 -0.51 4.01 3.83 1bh6A1 GLY 23 HA3 0.04 0.09 0.44 -0.51 4.01 4.07 1bh6A1 ALA 24 H 0.05 -0.05 -0.19 -0.55 8.40 7.66 1bh6A1 ALA 24 HA 0.03 0.32 0.35 -0.75 4.34 4.29 1bh6A1 ALA 24 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1bh6A1 ASN 25 H 0.04 0.15 0.18 -0.55 8.53 8.35 1bh6A1 ASN 25 HA 0.04 -0.03 0.34 -0.75 4.76 4.35 1bh6A1 ASN 25 HB2 0.03 0.33 0.25 -0.04 2.88 3.45 1bh6A1 ASN 25 HB3 0.03 -0.03 0.19 -0.04 2.79 2.94 1bh6A1 ASN 25 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 1bh6A1 ASN 25 HD22 0.03 0.15 -0.10 -0.04 7.74 7.79 1bh6A1 VAL 26 H 0.05 0.39 -0.18 -0.55 8.24 7.95 1bh6A1 VAL 26 HA 0.04 0.20 0.94 -0.75 4.13 4.56 1bh6A1 VAL 26 HB 0.05 0.03 0.05 -0.04 2.12 2.20 1bh6A1 VAL 26 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.75 1bh6A1 VAL 26 HG23 0.04 0.09 -0.29 -0.04 0.95 0.75 1bh6A1 LYS 27 H 0.05 0.23 0.18 -0.55 8.42 8.32 1bh6A1 LYS 27 HA 0.22 0.29 0.85 -0.75 4.32 4.92 1bh6A1 LYS 27 HB2 -0.01 -0.06 0.31 -0.04 1.87 2.07 1bh6A1 LYS 27 HB3 -0.09 -0.03 0.01 -0.04 1.79 1.64 1bh6A1 LYS 27 HG2 0.27 -0.02 -0.07 -0.04 1.46 1.59 1bh6A1 LYS 27 HG3 0.08 0.04 -0.13 -0.04 1.46 1.42 1bh6A1 LYS 27 HD2 -0.05 0.20 0.03 -0.04 1.69 1.83 1bh6A1 LYS 27 HD3 -0.13 -0.05 -0.09 -0.04 1.68 1.37 1bh6A1 LYS 27 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1bh6A1 LYS 27 HE3 0.10 -0.08 -0.05 -0.04 2.99 2.92 1bh6A1 VAL 28 H 0.21 0.76 0.34 -0.55 8.24 9.00 1bh6A1 VAL 28 HA 0.08 0.27 1.01 -0.75 4.13 4.74 1bh6A1 VAL 28 HB 0.09 -0.01 -0.03 -0.04 2.12 2.13 1bh6A1 VAL 28 HG13 0.06 -0.03 -0.33 -0.04 0.97 0.63 1bh6A1 VAL 28 HG23 0.06 0.03 -0.27 -0.04 0.95 0.72 1bh6A1 GLY 29 H 0.09 0.73 0.41 -0.55 8.43 9.11 1bh6A1 GLY 29 HA2 0.23 0.16 0.77 -0.51 4.01 4.66 1bh6A1 GLY 29 HA3 0.16 -0.02 0.26 -0.51 4.01 3.90 1bh6A1 ILE 30 H 0.12 0.71 0.33 -0.55 8.25 8.86 1bh6A1 ILE 30 HA 0.06 0.17 0.92 -0.75 4.18 4.58 1bh6A1 ILE 30 HB 0.05 -0.06 0.17 -0.04 1.89 2.01 1bh6A1 ILE 30 HG12 0.06 0.10 -0.09 -0.04 1.49 1.53 1bh6A1 ILE 30 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 1bh6A1 ILE 30 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1bh6A1 ILE 30 HD13 0.03 0.02 -0.21 -0.04 0.88 0.69 1bh6A1 ILE 31 H 0.07 0.78 0.23 -0.55 8.25 8.78 1bh6A1 ILE 31 HA 0.07 0.26 0.73 -0.75 4.18 4.48 1bh6A1 ILE 31 HB 0.06 0.04 0.12 -0.04 1.89 2.07 1bh6A1 ILE 31 HG12 0.10 0.00 -0.18 -0.04 1.49 1.37 1bh6A1 ILE 31 HG13 0.09 0.01 -0.25 -0.04 1.21 1.02 1bh6A1 ILE 31 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1bh6A1 ILE 31 HD13 0.08 0.00 -0.23 -0.04 0.88 0.69 1bh6A1 ASP 32 H 0.05 0.56 0.31 -0.55 8.40 8.77 1bh6A1 ASP 32 HA 0.06 0.12 0.51 -0.75 4.63 4.57 1bh6A1 ASP 32 HB2 0.08 0.11 -0.75 -0.04 2.71 2.11 1bh6A1 ASP 32 HB3 0.08 -0.04 -0.03 -0.04 2.70 2.67 1bh6A1 THR 33 H 0.08 0.10 0.13 -0.55 8.28 8.04 1bh6A1 THR 33 HA 0.01 0.28 0.59 -0.75 4.39 4.51 1bh6A1 THR 33 HB -0.00 0.07 0.10 -0.04 4.32 4.44 1bh6A1 THR 33 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1bh6A1 GLY 34 H 0.03 0.04 -0.49 -0.55 8.43 7.46 1bh6A1 GLY 34 HA2 0.03 0.05 0.20 -0.51 4.01 3.77 1bh6A1 GLY 34 HA3 0.00 0.41 0.77 -0.51 4.01 4.68 1bh6A1 ILE 35 H 0.01 0.63 0.10 -0.55 8.25 8.45 1bh6A1 ILE 35 HA -0.02 0.03 0.43 -0.75 4.18 3.86 1bh6A1 ILE 35 HB 0.01 0.01 -0.08 -0.04 1.89 1.80 1bh6A1 ILE 35 HG12 0.00 0.11 -0.27 -0.04 1.49 1.30 1bh6A1 ILE 35 HG13 0.02 -0.16 -0.55 -0.04 1.21 0.48 1bh6A1 ILE 35 HG23 -0.03 0.03 -0.30 -0.04 0.93 0.60 1bh6A1 ILE 35 HD13 0.02 0.03 -0.24 -0.04 0.88 0.64 1bh6A1 ALA 36 H -0.04 0.11 -0.14 -0.55 8.40 7.78 1bh6A1 ALA 36 HA -0.04 0.12 0.47 -0.75 4.34 4.13 1bh6A1 ALA 36 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1bh6A1 SER 37 H -0.03 0.52 0.16 -0.55 8.46 8.56 1bh6A1 SER 37 HA -0.00 0.05 0.26 -0.75 4.49 4.04 1bh6A1 SER 37 HB2 -0.04 -0.01 0.14 -0.04 3.95 3.99 1bh6A1 SER 37 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1bh6A1 SER 38 H -0.03 -0.02 -0.27 -0.55 8.46 7.60 1bh6A1 SER 38 HA -0.03 0.06 0.30 -0.75 4.49 4.06 1bh6A1 SER 38 HB2 -0.05 -0.00 0.03 -0.04 3.95 3.88 1bh6A1 SER 38 HB3 -0.04 -0.06 0.08 -0.04 3.93 3.86 1bh6A1 HIS 39 H 0.07 0.34 -0.44 -0.55 8.41 7.83 1bh6A1 HIS 39 HA -0.06 -0.03 0.59 -0.75 4.63 4.37 1bh6A1 HIS 39 HB2 -0.08 0.08 0.09 -0.04 3.26 3.31 1bh6A1 HIS 39 HB3 -0.06 -0.02 -0.01 -0.04 3.20 3.07 1bh6A1 HIS 39 HD2 -0.17 0.07 -0.25 -0.04 6.97 6.57 1bh6A1 HIS 39 HE1 -0.05 0.05 -0.06 -0.04 7.75 7.64 1bh6A1 THR 40 H -0.26 0.07 0.26 -0.55 8.28 7.80 1bh6A1 THR 40 HA 0.02 0.19 0.43 -0.75 4.39 4.28 1bh6A1 THR 40 HB 0.03 0.02 0.09 -0.04 4.32 4.41 1bh6A1 THR 40 HG23 -0.05 0.01 0.11 -0.04 1.22 1.25 1bh6A1 ASP 41 H 0.76 -0.03 -0.31 -0.55 8.40 8.27 1bh6A1 ASP 41 HA 0.10 0.24 0.60 -0.75 4.63 4.83 1bh6A1 ASP 41 HB2 0.38 -0.07 -0.03 -0.04 2.71 2.94 1bh6A1 ASP 41 HB3 0.08 -0.07 0.04 -0.04 2.70 2.71 1bh6A1 LEU 42 H 0.10 0.57 -0.34 -0.55 8.37 8.14 1bh6A1 LEU 42 HA -0.02 0.23 0.90 -0.75 4.35 4.71 1bh6A1 LEU 42 HB2 0.01 0.09 -0.12 -0.04 1.64 1.58 1bh6A1 LEU 42 HB3 -0.03 -0.04 -0.27 -0.04 1.64 1.26 1bh6A1 LEU 42 HG -0.23 -0.14 -0.42 -0.04 1.64 0.80 1bh6A1 LEU 42 HD13 -0.13 0.00 -0.19 -0.04 0.93 0.57 1bh6A1 LEU 42 HD23 -0.10 0.05 -0.28 -0.04 0.89 0.52 1bh6A1 LYS 43 H -0.01 0.29 0.03 -0.55 8.42 8.17 1bh6A1 LYS 43 HA -0.01 0.18 0.83 -0.75 4.32 4.57 1bh6A1 LYS 43 HB2 -0.00 0.03 -0.07 -0.04 1.87 1.79 1bh6A1 LYS 43 HB3 -0.01 0.06 0.17 -0.04 1.79 1.96 1bh6A1 LYS 43 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.20 1bh6A1 LYS 43 HG3 -0.01 0.00 -0.00 -0.04 1.46 1.41 1bh6A1 LYS 43 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1bh6A1 LYS 43 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1bh6A1 LYS 43 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1bh6A1 LYS 43 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1bh6A1 VAL 44 H -0.02 0.22 0.07 -0.55 8.24 7.96 1bh6A1 VAL 44 HA -0.06 0.17 0.78 -0.75 4.13 4.26 1bh6A1 VAL 44 HB -0.00 -0.02 0.12 -0.04 2.12 2.18 1bh6A1 VAL 44 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 1bh6A1 VAL 44 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.65 1bh6A1 VAL 45 H -0.24 0.64 0.33 -0.55 8.24 8.42 1bh6A1 VAL 45 HA -0.08 0.21 0.92 -0.75 4.13 4.43 1bh6A1 VAL 45 HB -0.12 -0.02 0.07 -0.04 2.12 2.02 1bh6A1 VAL 45 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.79 1bh6A1 VAL 45 HG23 -0.56 0.04 -0.18 -0.04 0.95 0.20 1bh6A1 GLY 46 H -0.24 0.31 0.22 -0.55 8.43 8.16 1bh6A1 GLY 46 HA2 0.07 0.07 0.36 -0.51 4.01 4.00 1bh6A1 GLY 46 HA3 0.07 0.10 0.37 -0.51 4.01 4.03 1bh6A1 GLY 47 H -0.07 0.35 0.21 -0.55 8.43 8.37 1bh6A1 GLY 47 HA2 -0.44 0.01 0.16 -0.51 4.01 3.23 1bh6A1 GLY 47 HA3 -0.64 0.20 0.85 -0.51 4.01 3.91 1bh6A1 ALA 48 H -0.92 0.54 0.41 -0.55 8.40 7.89 1bh6A1 ALA 48 HA -0.86 0.09 0.58 -0.75 4.34 3.40 1bh6A1 ALA 48 HB3 -1.54 0.05 -0.03 -0.04 1.41 -0.15 1bh6A1 SER 49 H -0.42 0.25 0.17 -0.55 8.46 7.91 1bh6A1 SER 49 HA -0.22 0.14 1.05 -0.75 4.49 4.71 1bh6A1 SER 49 HB2 -0.00 -0.14 -0.20 -0.04 3.95 3.58 1bh6A1 SER 49 HB3 -0.08 -0.00 0.19 -0.04 3.93 3.99 1bh6A1 PHE 50 H -0.02 0.91 0.21 -0.55 8.34 8.89 1bh6A1 PHE 50 HA -0.03 0.21 0.85 -0.75 4.62 4.90 1bh6A1 PHE 50 HB2 -0.02 0.04 0.13 -0.04 3.15 3.25 1bh6A1 PHE 50 HB3 -0.00 -0.10 0.20 -0.04 3.06 3.12 1bh6A1 PHE 50 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.09 1bh6A1 PHE 50 HE2 -0.09 0.01 -0.14 -0.04 7.38 7.12 1bh6A1 PHE 50 HZ -0.00 0.05 -0.13 -0.04 7.32 7.19 1bh6A1 VAL 51 H -0.04 0.20 -0.27 -0.55 8.24 7.58 1bh6A1 VAL 51 HA 0.03 0.07 0.70 -0.75 4.13 4.18 1bh6A1 VAL 51 HB -0.01 0.03 -0.06 -0.04 2.12 2.04 1bh6A1 VAL 51 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 1bh6A1 VAL 51 HG23 0.03 0.02 -0.59 -0.04 0.95 0.38 1bh6A1 SER 52 H 0.02 0.13 0.05 -0.55 8.46 8.11 1bh6A1 SER 52 HA -0.01 0.06 0.42 -0.75 4.49 4.20 1bh6A1 SER 52 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 1bh6A1 SER 52 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1bh6A1 GLY 53 H -0.02 0.15 0.14 -0.55 8.43 8.16 1bh6A1 GLY 53 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1bh6A1 GLY 53 HA3 -0.02 0.10 0.45 -0.51 4.01 4.04 1bh6A1 GLU 54 H -0.03 0.46 -0.45 -0.55 8.60 8.03 1bh6A1 GLU 54 HA -0.05 0.12 0.84 -0.75 4.29 4.45 1bh6A1 GLU 54 HB2 -0.03 -0.01 -0.03 -0.04 2.09 1.98 1bh6A1 GLU 54 HB3 -0.04 0.09 0.00 -0.04 1.99 2.00 1bh6A1 GLU 54 HG2 -0.03 0.05 -0.07 -0.04 2.34 2.25 1bh6A1 GLU 54 HG3 -0.02 0.06 -0.18 -0.04 2.34 2.16 1bh6A1 SER 55 H -0.09 0.10 0.12 -0.55 8.46 8.04 1bh6A1 SER 55 HA -0.11 0.21 0.76 -0.75 4.49 4.61 1bh6A1 SER 55 HB2 -0.43 -0.11 0.13 -0.04 3.95 3.50 1bh6A1 SER 55 HB3 -0.18 0.11 0.06 -0.04 3.93 3.88 1bh6A1 TYR 57 H -0.46 0.19 0.07 -0.55 8.29 7.54 1bh6A1 TYR 57 HA -0.10 0.17 0.47 -0.75 4.56 4.35 1bh6A1 TYR 57 HB2 -0.14 0.10 -0.01 -0.04 3.06 2.97 1bh6A1 TYR 57 HB3 -0.22 0.01 -0.45 -0.04 2.98 2.27 1bh6A1 TYR 57 HD2 -0.15 -0.04 -0.17 -0.04 7.15 6.74 1bh6A1 TYR 57 HE2 -0.09 0.06 -0.17 -0.04 6.85 6.61 1bh6A1 ASN 58 H -0.48 0.05 -0.18 -0.55 8.53 7.38 1bh6A1 ASN 58 HA -0.04 0.24 0.70 -0.75 4.76 4.90 1bh6A1 ASN 58 HB2 -0.10 -0.00 0.19 -0.04 2.88 2.92 1bh6A1 ASN 58 HB3 -0.23 0.04 0.01 -0.04 2.79 2.58 1bh6A1 ASN 58 HD21 -0.18 0.01 -0.03 -0.04 7.03 6.80 1bh6A1 ASN 58 HD22 -0.15 0.09 -0.01 -0.04 7.74 7.63 1bh6A1 THR 59 H -0.10 0.25 -0.49 -0.55 8.28 7.40 1bh6A1 THR 59 HA -0.07 0.17 0.92 -0.75 4.39 4.66 1bh6A1 THR 59 HB -0.06 -0.03 0.00 -0.04 4.32 4.19 1bh6A1 THR 59 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.94 1bh6A1 ASP 60 H -0.06 0.23 -0.05 -0.55 8.40 7.97 1bh6A1 ASP 60 HA -0.04 0.36 0.67 -0.75 4.63 4.86 1bh6A1 ASP 60 HB2 -0.04 0.07 -0.80 -0.04 2.71 1.89 1bh6A1 ASP 60 HB3 -0.08 0.01 -0.11 -0.04 2.70 2.48 1bh6A1 GLY 61 H -0.04 0.22 0.05 -0.55 8.43 8.11 1bh6A1 GLY 61 HA2 -0.07 0.21 0.61 -0.51 4.01 4.25 1bh6A1 GLY 61 HA3 -0.04 0.04 0.33 -0.51 4.01 3.83 1bh6A1 ASN 62 H -0.05 -0.11 -0.21 -0.55 8.53 7.61 1bh6A1 ASN 62 HA -0.02 0.35 0.87 -0.75 4.76 5.20 1bh6A1 ASN 62 HB2 -0.02 0.08 0.11 -0.04 2.88 3.02 1bh6A1 ASN 62 HB3 -0.00 -0.23 0.14 -0.04 2.79 2.65 1bh6A1 ASN 62 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 1bh6A1 ASN 62 HD22 -0.02 0.28 -0.11 -0.04 7.74 7.85 1bh6A1 GLY 63 H -0.07 -0.06 -0.03 -0.55 8.43 7.72 1bh6A1 GLY 63 HA2 -0.36 0.03 0.28 -0.51 4.01 3.46 1bh6A1 GLY 63 HA3 -0.49 0.37 0.77 -0.51 4.01 4.15 1bh6A1 HIS 64 H 0.12 0.11 -0.18 -0.55 8.41 7.92 1bh6A1 HIS 64 HA 0.08 0.17 0.34 -0.75 4.63 4.47 1bh6A1 HIS 64 HB2 0.01 0.09 0.07 -0.04 3.26 3.40 1bh6A1 HIS 64 HB3 0.01 -0.15 0.11 -0.04 3.20 3.13 1bh6A1 HIS 64 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.95 1bh6A1 HIS 64 HE1 0.01 0.31 0.15 -0.04 7.75 8.18 1bh6A1 GLY 65 H 0.10 0.00 -0.09 -0.55 8.43 7.90 1bh6A1 GLY 65 HA2 0.07 0.09 0.32 -0.51 4.01 3.98 1bh6A1 GLY 65 HA3 0.05 0.22 0.27 -0.51 4.01 4.04 1bh6A1 THR 66 H -0.01 -0.03 -0.45 -0.55 8.28 7.23 1bh6A1 THR 66 HA -0.05 0.07 0.35 -0.75 4.39 4.00 1bh6A1 THR 66 HB -0.10 0.16 -0.05 -0.04 4.32 4.29 1bh6A1 THR 66 HG23 -0.10 0.04 -0.38 -0.04 1.22 0.74 1bh6A1 HIS 67 H 0.11 0.35 -0.22 -0.55 8.41 8.11 1bh6A1 HIS 67 HA -0.02 0.25 0.36 -0.75 4.63 4.47 1bh6A1 HIS 67 HB2 0.18 0.08 0.09 -0.04 3.26 3.58 1bh6A1 HIS 67 HB3 -0.05 -0.02 0.09 -0.04 3.20 3.17 1bh6A1 HIS 67 HD2 -0.01 0.05 -0.16 -0.04 6.97 6.80 1bh6A1 HIS 67 HE1 -0.00 -0.04 -0.15 -0.04 7.75 7.51 1bh6A1 VAL 68 H 0.00 0.49 -0.12 -0.55 8.24 8.07 1bh6A1 VAL 68 HA -0.03 0.06 0.31 -0.75 4.13 3.71 1bh6A1 VAL 68 HB -0.02 0.02 0.11 -0.04 2.12 2.19 1bh6A1 VAL 68 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1bh6A1 VAL 68 HG23 -0.16 0.06 -0.02 -0.04 0.95 0.79 1bh6A1 ALA 69 H -0.04 0.54 -0.27 -0.55 8.40 8.08 1bh6A1 ALA 69 HA -0.03 0.02 0.32 -0.75 4.34 3.89 1bh6A1 ALA 69 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 1bh6A1 GLY 70 H -0.14 0.48 -0.25 -0.55 8.43 7.96 1bh6A1 GLY 70 HA2 -0.13 0.06 0.30 -0.51 4.01 3.73 1bh6A1 GLY 70 HA3 -0.20 -0.10 0.30 -0.51 4.01 3.50 1bh6A1 THR 71 H -0.17 0.41 -0.28 -0.55 8.28 7.68 1bh6A1 THR 71 HA -0.20 0.07 0.36 -0.75 4.39 3.87 1bh6A1 THR 71 HB -0.20 0.08 0.07 -0.04 4.32 4.23 1bh6A1 THR 71 HG23 -0.69 0.02 -0.14 -0.04 1.22 0.37 1bh6A1 VAL 72 H -0.10 0.37 -0.18 -0.55 8.24 7.77 1bh6A1 VAL 72 HA -0.07 0.03 0.50 -0.75 4.13 3.83 1bh6A1 VAL 72 HB -0.03 0.14 0.07 -0.04 2.12 2.26 1bh6A1 VAL 72 HG13 0.00 0.00 -0.20 -0.04 0.97 0.74 1bh6A1 VAL 72 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 1bh6A1 ALA 73 H -0.06 0.38 -0.14 -0.55 8.40 8.03 1bh6A1 ALA 73 HA -0.02 0.14 0.60 -0.75 4.34 4.30 1bh6A1 ALA 73 HB3 -0.01 0.01 -0.13 -0.04 1.41 1.23 1bh6A1 ALA 74 H -0.07 0.46 0.05 -0.55 8.40 8.30 1bh6A1 ALA 74 HA -0.05 0.16 0.54 -0.75 4.34 4.24 1bh6A1 ALA 74 HB3 -0.04 -0.07 -0.05 -0.04 1.41 1.20 1bh6A1 LEU 75 H 0.00 0.49 0.33 -0.55 8.37 8.64 1bh6A1 LEU 75 HA 0.00 0.13 0.47 -0.75 4.35 4.20 1bh6A1 LEU 75 HB2 0.03 -0.09 -0.01 -0.04 1.64 1.52 1bh6A1 LEU 75 HB3 0.01 -0.01 -0.10 -0.04 1.64 1.50 1bh6A1 LEU 75 HG 0.01 0.09 -0.11 -0.04 1.64 1.59 1bh6A1 LEU 75 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1bh6A1 LEU 75 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 1bh6A1 ASP 76 H 0.00 0.16 0.14 -0.55 8.40 8.15 1bh6A1 ASP 76 HA 0.00 0.13 0.62 -0.75 4.63 4.63 1bh6A1 ASP 76 HB2 0.00 0.03 0.11 -0.04 2.71 2.80 1bh6A1 ASP 76 HB3 0.00 -0.03 0.21 -0.04 2.70 2.84 1bh6A1 ASN 77 H 0.01 0.32 0.12 -0.55 8.53 8.42 1bh6A1 ASN 77 HA 0.01 0.12 0.56 -0.75 4.76 4.69 1bh6A1 ASN 77 HB2 0.01 -0.19 0.14 -0.04 2.88 2.80 1bh6A1 ASN 77 HB3 0.01 0.12 -0.14 -0.04 2.79 2.74 1bh6A1 ASN 77 HD21 0.05 0.00 -0.11 -0.04 7.03 6.93 1bh6A1 ASN 77 HD22 0.03 0.01 -0.13 -0.04 7.74 7.61 1bh6A1 THR 78 H 0.01 0.14 0.05 -0.55 8.28 7.93 1bh6A1 THR 78 HA 0.00 0.23 0.92 -0.75 4.39 4.79 1bh6A1 THR 78 HB 0.00 0.02 0.17 -0.04 4.32 4.47 1bh6A1 THR 78 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1bh6A1 THR 79 H 0.01 0.22 -0.24 -0.55 8.28 7.72 1bh6A1 THR 79 HA -0.00 0.34 0.53 -0.75 4.39 4.50 1bh6A1 THR 79 HB 0.03 -0.03 -0.32 -0.04 4.32 3.95 1bh6A1 THR 79 HG23 0.08 -0.02 -0.22 -0.04 1.22 1.02 1bh6A1 GLY 80 H -0.07 0.17 0.07 -0.55 8.43 8.04 1bh6A1 GLY 80 HA2 -0.79 -0.03 0.28 -0.51 4.01 2.96 1bh6A1 GLY 80 HA3 -0.02 -0.05 0.30 -0.51 4.01 3.73 1bh6A1 VAL 81 H -0.00 0.07 0.19 -0.55 8.24 7.94 1bh6A1 VAL 81 HA -0.02 0.46 0.96 -0.75 4.13 4.76 1bh6A1 VAL 81 HB -0.01 0.01 0.17 -0.04 2.12 2.25 1bh6A1 VAL 81 HG13 -0.10 -0.03 -0.28 -0.04 0.97 0.51 1bh6A1 VAL 81 HG23 -0.02 -0.05 -0.10 -0.04 0.95 0.75 1bh6A1 LEU 82 H -0.01 0.16 0.25 -0.55 8.37 8.22 1bh6A1 LEU 82 HA -0.01 0.30 0.74 -0.75 4.35 4.63 1bh6A1 LEU 82 HB2 0.00 0.01 -0.16 -0.04 1.64 1.45 1bh6A1 LEU 82 HB3 0.00 -0.14 0.12 -0.04 1.64 1.58 1bh6A1 LEU 82 HG -0.00 0.28 -0.26 -0.04 1.64 1.62 1bh6A1 LEU 82 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1bh6A1 LEU 82 HD23 0.01 -0.05 -0.08 -0.04 0.89 0.73 1bh6A1 GLY 83 H -0.02 0.64 0.06 -0.55 8.43 8.56 1bh6A1 GLY 83 HA2 -0.07 0.14 0.51 -0.51 4.01 4.08 1bh6A1 GLY 83 HA3 -0.05 -0.06 -0.11 -0.51 4.01 3.29 1bh6A1 VAL 84 H -0.08 0.63 0.22 -0.55 8.24 8.47 1bh6A1 VAL 84 HA 0.01 -0.04 0.44 -0.75 4.13 3.78 1bh6A1 VAL 84 HB -0.04 0.01 0.19 -0.04 2.12 2.24 1bh6A1 VAL 84 HG13 0.03 0.01 -0.22 -0.04 0.97 0.76 1bh6A1 VAL 84 HG23 -0.04 0.00 0.07 -0.04 0.95 0.94 1bh6A1 ALA 85 H -0.01 0.72 -0.12 -0.55 8.40 8.44 1bh6A1 ALA 85 HA 0.02 0.13 0.60 -0.75 4.34 4.34 1bh6A1 ALA 85 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.34 1bh6A1 PRO 86 HA -0.01 0.05 0.19 -0.51 4.44 4.16 1bh6A1 PRO 86 HB2 0.00 -0.11 0.01 -0.04 2.28 2.14 1bh6A1 PRO 86 HB3 -0.00 0.18 0.09 -0.04 2.02 2.25 1bh6A1 PRO 86 HG2 0.00 -0.02 0.04 -0.04 2.03 2.02 1bh6A1 PRO 86 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 1bh6A1 PRO 86 HD2 0.01 0.11 0.12 -0.04 3.68 3.89 1bh6A1 PRO 86 HD3 0.00 0.31 -0.51 -0.04 3.65 3.40 1bh6A1 ASN 87 H 0.02 0.60 -0.32 -0.55 8.53 8.28 1bh6A1 ASN 87 HA 0.01 0.23 0.94 -0.75 4.76 5.19 1bh6A1 ASN 87 HB2 0.02 -0.07 -0.32 -0.04 2.88 2.47 1bh6A1 ASN 87 HB3 0.02 -0.09 0.04 -0.04 2.79 2.71 1bh6A1 ASN 87 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1bh6A1 ASN 87 HD22 0.00 -0.07 -0.04 -0.04 7.74 7.59 1bh6A1 VAL 88 H 0.02 0.36 -0.22 -0.55 8.24 7.86 1bh6A1 VAL 88 HA 0.04 0.23 0.52 -0.75 4.13 4.17 1bh6A1 VAL 88 HB 0.06 0.05 0.01 -0.04 2.12 2.19 1bh6A1 VAL 88 HG13 0.04 0.02 0.04 -0.04 0.97 1.02 1bh6A1 VAL 88 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1bh6A1 SER 89 H 0.08 0.63 0.29 -0.55 8.46 8.92 1bh6A1 SER 89 HA 0.00 0.12 0.69 -0.75 4.49 4.55 1bh6A1 SER 89 HB2 0.21 -0.04 0.12 -0.04 3.95 4.19 1bh6A1 SER 89 HB3 0.10 -0.04 -0.05 -0.04 3.93 3.90 1bh6A1 LEU 90 H -0.07 0.27 0.20 -0.55 8.37 8.23 1bh6A1 LEU 90 HA 0.10 0.23 0.68 -0.75 4.35 4.60 1bh6A1 LEU 90 HB2 -0.00 0.16 0.00 -0.04 1.64 1.76 1bh6A1 LEU 90 HB3 -0.04 0.08 0.26 -0.04 1.64 1.89 1bh6A1 LEU 90 HG 0.01 -0.11 -0.22 -0.04 1.64 1.28 1bh6A1 LEU 90 HD13 0.03 0.02 -0.08 -0.04 0.93 0.85 1bh6A1 LEU 90 HD23 -0.02 -0.00 -0.19 -0.04 0.89 0.64 1bh6A1 TYR 91 H 0.26 0.67 0.36 -0.55 8.29 9.04 1bh6A1 TYR 91 HA 0.06 0.22 0.90 -0.75 4.56 4.99 1bh6A1 TYR 91 HB2 0.15 -0.03 -0.06 -0.04 3.06 3.08 1bh6A1 TYR 91 HB3 0.16 -0.06 -0.27 -0.04 2.98 2.77 1bh6A1 TYR 91 HD2 0.21 0.01 -0.31 -0.04 7.15 7.02 1bh6A1 TYR 91 HE2 0.11 0.04 -0.17 -0.04 6.85 6.79 1bh6A1 ALA 92 H 0.02 0.55 0.30 -0.55 8.40 8.73 1bh6A1 ALA 92 HA 0.05 0.14 0.71 -0.75 4.34 4.48 1bh6A1 ALA 92 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 1bh6A1 ILE 93 H 0.03 0.74 0.22 -0.55 8.25 8.69 1bh6A1 ILE 93 HA -0.21 0.19 0.97 -0.75 4.18 4.37 1bh6A1 ILE 93 HB 0.08 -0.03 -0.03 -0.04 1.89 1.87 1bh6A1 ILE 93 HG12 -0.27 0.01 -0.13 -0.04 1.49 1.06 1bh6A1 ILE 93 HG13 0.03 -0.07 -0.57 -0.04 1.21 0.56 1bh6A1 ILE 93 HG23 0.14 0.01 -0.13 -0.04 0.93 0.90 1bh6A1 ILE 93 HD13 0.33 0.02 -0.17 -0.04 0.88 1.02 1bh6A1 LYS 94 H -0.08 0.72 0.29 -0.55 8.42 8.80 1bh6A1 LYS 94 HA 0.03 0.15 0.64 -0.75 4.32 4.38 1bh6A1 LYS 94 HB2 0.02 0.03 0.01 -0.04 1.87 1.89 1bh6A1 LYS 94 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.83 1bh6A1 LYS 94 HG2 0.01 -0.15 -0.30 -0.04 1.46 0.98 1bh6A1 LYS 94 HG3 0.01 0.07 -0.10 -0.04 1.46 1.40 1bh6A1 LYS 94 HD2 -0.03 0.03 -0.28 -0.04 1.69 1.37 1bh6A1 LYS 94 HD3 -0.02 -0.09 -0.12 -0.04 1.68 1.41 1bh6A1 LYS 94 HE2 -0.01 0.26 -0.10 -0.04 2.99 3.10 1bh6A1 LYS 94 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.94 1bh6A1 VAL 95 H 0.05 0.57 0.41 -0.55 8.24 8.73 1bh6A1 VAL 95 HA 0.12 0.12 0.77 -0.75 4.13 4.39 1bh6A1 VAL 95 HB 0.04 -0.13 -0.21 -0.04 2.12 1.79 1bh6A1 VAL 95 HG13 0.13 0.03 -0.32 -0.04 0.97 0.77 1bh6A1 VAL 95 HG23 0.03 0.01 -0.23 -0.04 0.95 0.71 1bh6A1 LEU 96 H 0.02 0.29 0.13 -0.55 8.37 8.27 1bh6A1 LEU 96 HA -0.00 0.21 0.73 -0.75 4.35 4.53 1bh6A1 LEU 96 HB2 -0.02 -0.10 -0.17 -0.04 1.64 1.31 1bh6A1 LEU 96 HB3 -0.03 -0.01 -0.21 -0.04 1.64 1.34 1bh6A1 LEU 96 HG -0.01 -0.06 -0.34 -0.04 1.64 1.19 1bh6A1 LEU 96 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1bh6A1 LEU 96 HD23 -0.04 0.05 -0.31 -0.04 0.89 0.55 1bh6A1 ASN 97 H -0.01 0.73 0.21 -0.55 8.53 8.92 1bh6A1 ASN 97 HA -0.01 0.20 0.67 -0.75 4.76 4.86 1bh6A1 ASN 97 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.99 1bh6A1 ASN 97 HB3 -0.00 0.08 0.10 -0.04 2.79 2.93 1bh6A1 ASN 97 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 1bh6A1 ASN 97 HD22 -0.00 0.06 0.03 -0.04 7.74 7.78 1bh6A1 SER 98 H -0.02 0.22 0.13 -0.55 8.46 8.25 1bh6A1 SER 98 HA -0.02 0.01 0.35 -0.75 4.49 4.07 1bh6A1 SER 98 HB2 -0.03 0.24 -0.14 -0.04 3.95 3.98 1bh6A1 SER 98 HB3 -0.03 -0.13 0.07 -0.04 3.93 3.79 1bh6A1 SER 99 H -0.02 0.02 -0.29 -0.55 8.46 7.63 1bh6A1 SER 99 HA -0.01 0.23 0.70 -0.75 4.49 4.65 1bh6A1 SER 99 HB2 -0.01 0.00 -0.02 -0.04 3.95 3.88 1bh6A1 SER 99 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 1bh6A1 GLY 100 H -0.03 0.51 -0.37 -0.55 8.43 8.00 1bh6A1 GLY 100 HA2 -0.06 -0.04 0.26 -0.51 4.01 3.66 1bh6A1 GLY 100 HA3 -0.06 0.12 0.52 -0.51 4.01 4.08 1bh6A1 SER 101 H -0.02 0.02 -0.08 -0.55 8.46 7.82 1bh6A1 SER 101 HA -0.03 0.34 1.19 -0.75 4.49 5.24 1bh6A1 SER 101 HB2 -0.01 -0.10 -0.06 -0.04 3.95 3.75 1bh6A1 SER 101 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 1bh6A1 GLY 102 H -0.04 0.35 0.20 -0.55 8.43 8.41 1bh6A1 GLY 102 HA2 -0.00 0.11 0.81 -0.51 4.01 4.42 1bh6A1 GLY 102 HA3 -0.02 0.16 0.30 -0.51 4.01 3.93 1bh6A1 SER 103 H 0.01 0.18 0.22 -0.55 8.46 8.32 1bh6A1 SER 103 HA 0.04 0.22 0.72 -0.75 4.49 4.72 1bh6A1 SER 103 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 1bh6A1 SER 103 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 1bh6A1 TYR 104 H 0.36 0.22 0.18 -0.55 8.29 8.50 1bh6A1 TYR 104 HA 0.01 0.15 0.33 -0.75 4.56 4.29 1bh6A1 TYR 104 HB2 -0.01 -0.00 0.07 -0.04 3.06 3.07 1bh6A1 TYR 104 HB3 -0.00 -0.04 -0.08 -0.04 2.98 2.81 1bh6A1 TYR 104 HD2 0.00 -0.11 0.04 -0.04 7.15 7.04 1bh6A1 TYR 104 HE2 -0.02 0.04 -0.13 -0.04 6.85 6.70 1bh6A1 SER 105 H 0.13 0.08 -0.12 -0.55 8.46 8.01 1bh6A1 SER 105 HA 0.04 0.12 0.56 -0.75 4.49 4.45 1bh6A1 SER 105 HB2 0.02 0.09 0.07 -0.04 3.95 4.09 1bh6A1 SER 105 HB3 0.05 -0.00 0.07 -0.04 3.93 4.00 1bh6A1 ALA 106 H 0.04 0.05 -0.24 -0.55 8.40 7.70 1bh6A1 ALA 106 HA 0.01 0.12 0.40 -0.75 4.34 4.12 1bh6A1 ALA 106 HB3 0.07 0.03 0.15 -0.04 1.41 1.61 1bh6A1 ILE 107 H -0.01 0.34 -0.24 -0.55 8.25 7.79 1bh6A1 ILE 107 HA -0.02 0.03 0.35 -0.75 4.18 3.78 1bh6A1 ILE 107 HB -0.03 0.00 0.08 -0.04 1.89 1.90 1bh6A1 ILE 107 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.26 1bh6A1 ILE 107 HG13 -0.04 0.23 0.02 -0.04 1.21 1.38 1bh6A1 ILE 107 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 1bh6A1 ILE 107 HD13 -0.09 -0.01 -0.19 -0.04 0.88 0.55 1bh6A1 VAL 108 H -0.01 0.62 -0.12 -0.55 8.24 8.18 1bh6A1 VAL 108 HA -0.02 0.02 0.45 -0.75 4.13 3.82 1bh6A1 VAL 108 HB -0.01 0.09 0.09 -0.04 2.12 2.25 1bh6A1 VAL 108 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1bh6A1 VAL 108 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 1bh6A1 SER 109 H -0.19 0.49 -0.27 -0.55 8.46 7.95 1bh6A1 SER 109 HA -0.22 0.02 0.39 -0.75 4.49 3.93 1bh6A1 SER 109 HB2 -0.74 0.10 0.13 -0.04 3.95 3.40 1bh6A1 SER 109 HB3 -1.07 -0.03 -0.06 -0.04 3.93 2.74 1bh6A1 GLY 110 H -0.38 0.59 -0.19 -0.55 8.43 7.90 1bh6A1 GLY 110 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1bh6A1 GLY 110 HA3 -0.02 0.03 0.17 -0.51 4.01 3.68 1bh6A1 ILE 111 H -0.04 0.47 -0.19 -0.55 8.25 7.94 1bh6A1 ILE 111 HA 0.07 0.02 0.27 -0.75 4.18 3.79 1bh6A1 ILE 111 HB 0.00 0.03 0.07 -0.04 1.89 1.95 1bh6A1 ILE 111 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.39 1bh6A1 ILE 111 HG13 0.02 0.17 0.05 -0.04 1.21 1.41 1bh6A1 ILE 111 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.61 1bh6A1 ILE 111 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.72 1bh6A1 GLU 112 H -0.03 0.64 -0.11 -0.55 8.60 8.55 1bh6A1 GLU 112 HA -0.01 0.04 0.41 -0.75 4.29 3.98 1bh6A1 GLU 112 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1bh6A1 GLU 112 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.90 1bh6A1 GLU 112 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1bh6A1 GLU 112 HG3 -0.03 0.24 0.11 -0.04 2.34 2.62 1bh6A1 TRP 113 H 0.17 0.54 -0.32 -0.55 7.97 7.81 1bh6A1 TRP 113 HA 0.03 0.02 0.39 -0.75 4.62 4.30 1bh6A1 TRP 113 HB2 0.20 0.06 0.07 -0.04 3.23 3.52 1bh6A1 TRP 113 HB3 0.13 0.09 0.07 -0.04 3.23 3.47 1bh6A1 TRP 113 HD1 0.18 -0.01 -0.04 -0.04 7.22 7.31 1bh6A1 TRP 113 HE1 0.01 0.01 -0.05 -0.04 10.20 10.14 1bh6A1 TRP 113 HE3 0.01 0.07 -0.36 -0.04 7.59 7.27 1bh6A1 TRP 113 HZ2 -0.02 0.05 -0.07 -0.04 7.44 7.35 1bh6A1 TRP 113 HZ3 -0.09 -0.01 -0.23 -0.04 7.13 6.76 1bh6A1 TRP 113 HH2 0.11 -0.02 -0.16 -0.04 7.19 7.08 1bh6A1 ALA 114 H 0.27 0.46 -0.21 -0.55 8.40 8.37 1bh6A1 ALA 114 HA -0.12 0.01 0.32 -0.75 4.34 3.80 1bh6A1 ALA 114 HB3 0.11 0.03 -0.01 -0.04 1.41 1.50 1bh6A1 THR 115 H -0.03 0.41 -0.27 -0.55 8.28 7.84 1bh6A1 THR 115 HA -0.07 0.08 0.32 -0.75 4.39 3.97 1bh6A1 THR 115 HB -0.05 0.07 0.13 -0.04 4.32 4.43 1bh6A1 THR 115 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99 1bh6A1 GLN 116 H -0.15 0.67 -0.06 -0.55 8.47 8.38 1bh6A1 GLN 116 HA -0.13 0.04 0.39 -0.75 4.36 3.90 1bh6A1 GLN 116 HB2 -0.23 0.06 0.13 -0.04 2.15 2.06 1bh6A1 GLN 116 HB3 -0.18 -0.06 0.01 -0.04 2.02 1.75 1bh6A1 GLN 116 HG2 -0.07 -0.03 0.02 -0.04 2.40 2.28 1bh6A1 GLN 116 HG3 -0.07 0.05 0.03 -0.04 2.39 2.36 1bh6A1 GLN 116 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.81 1bh6A1 GLN 116 HE22 -0.01 -0.01 -0.12 -0.04 7.69 7.51 1bh6A1 ASN 117 H -0.47 0.37 -0.44 -0.55 8.53 7.44 1bh6A1 ASN 117 HA -0.37 0.11 0.70 -0.75 4.76 4.45 1bh6A1 ASN 117 HB2 -1.15 0.05 0.01 -0.04 2.88 1.75 1bh6A1 ASN 117 HB3 -0.72 -0.07 0.06 -0.04 2.79 2.03 1bh6A1 ASN 117 HD21 -1.04 -0.11 -0.08 -0.04 7.03 5.76 1bh6A1 ASN 117 HD22 -1.81 0.45 0.04 -0.04 7.74 6.39 1bh6A1 GLY 118 H -0.21 0.33 -0.40 -0.55 8.43 7.61 1bh6A1 GLY 118 HA2 -0.12 0.10 0.29 -0.51 4.01 3.77 1bh6A1 GLY 118 HA3 -0.13 -0.01 0.30 -0.51 4.01 3.66 1bh6A1 LEU 119 H -0.20 0.36 -0.08 -0.55 8.37 7.90 1bh6A1 LEU 119 HA -0.17 0.04 0.47 -0.75 4.35 3.94 1bh6A1 LEU 119 HB2 -0.10 -0.01 -0.04 -0.04 1.64 1.44 1bh6A1 LEU 119 HB3 -0.06 0.01 -0.07 -0.04 1.64 1.48 1bh6A1 LEU 119 HG -0.34 -0.02 -0.23 -0.04 1.64 1.02 1bh6A1 LEU 119 HD13 -0.68 0.02 -0.24 -0.04 0.93 -0.00 1bh6A1 LEU 119 HD23 0.05 -0.06 -0.16 -0.04 0.89 0.69 1bh6A1 ASP 120 H -0.02 0.45 0.37 -0.55 8.40 8.66 1bh6A1 ASP 120 HA -0.01 0.23 0.77 -0.75 4.63 4.87 1bh6A1 ASP 120 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 1bh6A1 ASP 120 HB3 0.02 0.01 0.06 -0.04 2.70 2.76 1bh6A1 VAL 121 H 0.03 0.43 0.33 -0.55 8.24 8.47 1bh6A1 VAL 121 HA 0.04 0.26 1.01 -0.75 4.13 4.69 1bh6A1 VAL 121 HB 0.05 -0.08 -0.03 -0.04 2.12 2.02 1bh6A1 VAL 121 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1bh6A1 VAL 121 HG23 0.04 0.00 -0.28 -0.04 0.95 0.68 1bh6A1 ILE 122 H 0.05 0.80 0.35 -0.55 8.25 8.90 1bh6A1 ILE 122 HA 0.07 0.18 1.15 -0.75 4.18 4.82 1bh6A1 ILE 122 HB 0.07 -0.03 0.03 -0.04 1.89 1.91 1bh6A1 ILE 122 HG12 0.05 0.11 0.04 -0.04 1.49 1.65 1bh6A1 ILE 122 HG13 0.05 -0.07 -0.14 -0.04 1.21 1.01 1bh6A1 ILE 122 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 1bh6A1 ILE 122 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.75 1bh6A1 ASN 123 H 0.06 0.73 0.36 -0.55 8.53 9.14 1bh6A1 ASN 123 HA 0.04 0.26 0.90 -0.75 4.76 5.20 1bh6A1 ASN 123 HB2 0.04 0.04 -0.10 -0.04 2.88 2.82 1bh6A1 ASN 123 HB3 0.04 -0.01 0.13 -0.04 2.79 2.91 1bh6A1 ASN 123 HD21 0.04 -0.02 -0.21 -0.04 7.03 6.80 1bh6A1 ASN 123 HD22 0.05 -0.09 -0.28 -0.04 7.74 7.38 1bh6A1 MET 124 H 0.04 0.82 0.28 -0.55 8.47 9.06 1bh6A1 MET 124 HA 0.05 0.29 1.08 -0.75 4.52 5.18 1bh6A1 MET 124 HB2 0.04 0.07 0.18 -0.04 2.15 2.39 1bh6A1 MET 124 HB3 0.04 -0.03 0.08 -0.04 2.03 2.08 1bh6A1 MET 124 HG2 0.05 0.00 -0.03 -0.04 2.63 2.61 1bh6A1 MET 124 HG3 0.05 -0.01 -0.40 -0.04 2.56 2.16 1bh6A1 MET 124 HE3 0.05 0.02 -0.16 -0.04 2.10 1.98 1bh6A1 SER 125 H 0.08 0.29 -0.03 -0.55 8.46 8.25 1bh6A1 SER 125 HA 0.08 -0.02 0.72 -0.75 4.49 4.51 1bh6A1 SER 125 HB2 0.14 0.00 0.16 -0.04 3.95 4.22 1bh6A1 SER 125 HB3 0.19 -0.12 0.23 -0.04 3.93 4.20 1bh6A1 LEU 126 H 0.04 0.60 -0.12 -0.55 8.37 8.35 1bh6A1 LEU 126 HA -0.01 0.07 0.61 -0.75 4.35 4.26 1bh6A1 LEU 126 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.57 1bh6A1 LEU 126 HB3 -0.01 0.05 -0.14 -0.04 1.64 1.50 1bh6A1 LEU 126 HG 0.03 -0.11 -0.29 -0.04 1.64 1.22 1bh6A1 LEU 126 HD13 -0.01 0.01 -0.31 -0.04 0.93 0.58 1bh6A1 LEU 126 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1bh6A1 GLY 127 H -0.04 0.32 0.23 -0.55 8.43 8.40 1bh6A1 GLY 127 HA2 -0.01 0.23 0.65 -0.51 4.01 4.36 1bh6A1 GLY 127 HA3 -0.01 0.01 0.26 -0.51 4.01 3.75 1bh6A1 GLY 128 H 0.03 0.55 0.42 -0.55 8.43 8.88 1bh6A1 GLY 128 HA2 -0.01 0.17 0.76 -0.51 4.01 4.42 1bh6A1 GLY 128 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 1bh6A1 PRO 129 HA 0.09 0.15 0.49 -0.51 4.44 4.67 1bh6A1 PRO 129 HB2 0.05 0.04 0.05 -0.04 2.28 2.39 1bh6A1 PRO 129 HB3 0.04 0.06 0.12 -0.04 2.02 2.19 1bh6A1 PRO 129 HG2 0.05 0.02 0.11 -0.04 2.03 2.16 1bh6A1 PRO 129 HG3 0.03 0.06 0.11 -0.04 2.03 2.19 1bh6A1 PRO 129 HD2 0.02 0.10 0.29 -0.04 3.68 4.05 1bh6A1 PRO 129 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 1bh6A1 SER 130 H 0.08 0.14 -0.12 -0.55 8.46 8.01 1bh6A1 SER 130 HA -0.12 0.23 1.01 -0.75 4.49 4.86 1bh6A1 SER 130 HB2 -0.05 0.04 0.07 -0.04 3.95 3.97 1bh6A1 SER 130 HB3 0.01 0.04 -0.09 -0.04 3.93 3.85 1bh6A1 GLY 131 H -0.70 0.14 0.09 -0.55 8.43 7.41 1bh6A1 GLY 131 HA2 -0.01 0.18 0.76 -0.51 4.01 4.44 1bh6A1 GLY 131 HA3 -0.45 0.02 0.32 -0.51 4.01 3.39 1bh6A1 SER 132 H 0.19 0.24 0.21 -0.55 8.46 8.55 1bh6A1 SER 132 HA -0.05 0.24 0.64 -0.75 4.49 4.57 1bh6A1 SER 132 HB2 -0.18 0.06 0.15 -0.04 3.95 3.94 1bh6A1 SER 132 HB3 -0.12 0.18 -0.29 -0.04 3.93 3.66 1bh6A1 THR 133 H -0.05 0.26 0.17 -0.55 8.28 8.11 1bh6A1 THR 133 HA -0.04 0.13 0.46 -0.75 4.39 4.18 1bh6A1 THR 133 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1bh6A1 THR 133 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1bh6A1 ALA 134 H -0.03 0.07 -0.11 -0.55 8.40 7.78 1bh6A1 ALA 134 HA -0.03 0.16 0.41 -0.75 4.34 4.13 1bh6A1 ALA 134 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 1bh6A1 LEU 135 H 0.05 -0.04 -0.36 -0.55 8.37 7.48 1bh6A1 LEU 135 HA 0.05 0.11 0.36 -0.75 4.35 4.12 1bh6A1 LEU 135 HB2 0.22 -0.01 0.04 -0.04 1.64 1.85 1bh6A1 LEU 135 HB3 0.20 -0.10 0.16 -0.04 1.64 1.86 1bh6A1 LEU 135 HG 0.39 0.04 -0.18 -0.04 1.64 1.85 1bh6A1 LEU 135 HD13 0.10 0.01 -0.04 -0.04 0.93 0.96 1bh6A1 LEU 135 HD23 0.22 -0.02 -0.07 -0.04 0.89 0.98 1bh6A1 LYS 136 H -0.11 0.57 -0.04 -0.55 8.42 8.28 1bh6A1 LYS 136 HA -0.88 0.02 0.42 -0.75 4.32 3.13 1bh6A1 LYS 136 HB2 -0.78 -0.06 0.10 -0.04 1.87 1.09 1bh6A1 LYS 136 HB3 -0.23 0.06 0.16 -0.04 1.79 1.74 1bh6A1 LYS 136 HG2 -0.25 0.05 -0.24 -0.04 1.46 0.98 1bh6A1 LYS 136 HG3 -0.68 -0.05 0.05 -0.04 1.46 0.74 1bh6A1 LYS 136 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 1bh6A1 LYS 136 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.56 1bh6A1 LYS 136 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1bh6A1 LYS 136 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1bh6A1 GLN 137 H -0.10 0.64 -0.08 -0.55 8.47 8.38 1bh6A1 GLN 137 HA -0.07 0.03 0.42 -0.75 4.36 3.98 1bh6A1 GLN 137 HB2 -0.04 0.04 0.09 -0.04 2.15 2.20 1bh6A1 GLN 137 HB3 -0.04 0.00 0.01 -0.04 2.02 1.95 1bh6A1 GLN 137 HG2 -0.04 -0.00 0.02 -0.04 2.40 2.34 1bh6A1 GLN 137 HG3 -0.06 0.13 0.09 -0.04 2.39 2.51 1bh6A1 GLN 137 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1bh6A1 GLN 137 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.67 1bh6A1 ALA 138 H -0.05 0.44 -0.22 -0.55 8.40 8.03 1bh6A1 ALA 138 HA -0.02 0.06 0.43 -0.75 4.34 4.06 1bh6A1 ALA 138 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1bh6A1 VAL 139 H -0.05 0.50 -0.05 -0.55 8.24 8.08 1bh6A1 VAL 139 HA 0.02 0.06 0.40 -0.75 4.13 3.86 1bh6A1 VAL 139 HB 0.03 0.04 -0.10 -0.04 2.12 2.05 1bh6A1 VAL 139 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.95 1bh6A1 VAL 139 HG23 -0.06 0.04 0.03 -0.04 0.95 0.92 1bh6A1 ASP 140 H -0.07 0.58 -0.12 -0.55 8.40 8.24 1bh6A1 ASP 140 HA 0.07 0.01 0.45 -0.75 4.63 4.40 1bh6A1 ASP 140 HB2 -0.04 0.09 0.15 -0.04 2.71 2.86 1bh6A1 ASP 140 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1bh6A1 LYS 141 H -0.01 0.48 -0.25 -0.55 8.42 8.09 1bh6A1 LYS 141 HA 0.00 0.03 0.53 -0.75 4.32 4.13 1bh6A1 LYS 141 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1bh6A1 LYS 141 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1bh6A1 LYS 141 HG2 -0.02 0.03 -0.14 -0.04 1.46 1.29 1bh6A1 LYS 141 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1bh6A1 LYS 141 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1bh6A1 LYS 141 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1bh6A1 LYS 141 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1bh6A1 LYS 141 HE3 -0.03 0.05 -0.09 -0.04 2.99 2.88 1bh6A1 ALA 142 H 0.02 0.47 -0.11 -0.55 8.40 8.24 1bh6A1 ALA 142 HA 0.01 0.06 0.38 -0.75 4.34 4.04 1bh6A1 ALA 142 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1bh6A1 TYR 143 H 0.17 0.58 -0.09 -0.55 8.29 8.40 1bh6A1 TYR 143 HA -0.00 0.29 0.56 -0.75 4.56 4.66 1bh6A1 TYR 143 HB2 0.01 0.08 0.20 -0.04 3.06 3.31 1bh6A1 TYR 143 HB3 -0.00 -0.02 0.19 -0.04 2.98 3.10 1bh6A1 TYR 143 HD2 0.01 0.12 0.08 -0.04 7.15 7.32 1bh6A1 TYR 143 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.67 1bh6A1 ALA 144 H 0.06 0.52 -0.14 -0.55 8.40 8.30 1bh6A1 ALA 144 HA -0.17 -0.03 0.41 -0.75 4.34 3.80 1bh6A1 ALA 144 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1bh6A1 SER 145 H -0.02 0.44 -0.36 -0.55 8.46 7.97 1bh6A1 SER 145 HA -0.05 0.01 0.53 -0.75 4.49 4.23 1bh6A1 SER 145 HB2 -0.03 0.00 0.06 -0.04 3.95 3.95 1bh6A1 SER 145 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 1bh6A1 GLY 146 H -0.09 0.37 -0.46 -0.55 8.43 7.71 1bh6A1 GLY 146 HA2 -0.11 -0.15 0.31 -0.51 4.01 3.55 1bh6A1 GLY 146 HA3 -0.05 0.13 0.67 -0.51 4.01 4.24 1bh6A1 ILE 147 H 0.02 0.45 0.11 -0.55 8.25 8.28 1bh6A1 ILE 147 HA 0.03 0.33 0.80 -0.75 4.18 4.59 1bh6A1 ILE 147 HB 0.05 -0.11 -0.19 -0.04 1.89 1.59 1bh6A1 ILE 147 HG12 -0.02 0.39 -0.15 -0.04 1.49 1.67 1bh6A1 ILE 147 HG13 -0.01 -0.03 -0.21 -0.04 1.21 0.92 1bh6A1 ILE 147 HG23 0.04 -0.05 -0.56 -0.04 0.93 0.32 1bh6A1 ILE 147 HD13 -0.03 -0.07 -0.17 -0.04 0.88 0.57 1bh6A1 VAL 148 H 0.06 0.70 0.31 -0.55 8.24 8.76 1bh6A1 VAL 148 HA 0.17 0.04 0.67 -0.75 4.13 4.25 1bh6A1 VAL 148 HB 0.06 -0.03 0.25 -0.04 2.12 2.36 1bh6A1 VAL 148 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1bh6A1 VAL 148 HG23 0.07 0.04 0.06 -0.04 0.95 1.08 1bh6A1 VAL 149 H 0.05 0.27 0.18 -0.55 8.24 8.18 1bh6A1 VAL 149 HA 0.04 0.15 0.93 -0.75 4.13 4.50 1bh6A1 VAL 149 HB -0.03 0.16 0.18 -0.04 2.12 2.39 1bh6A1 VAL 149 HG13 0.03 -0.05 -0.15 -0.04 0.97 0.76 1bh6A1 VAL 149 HG23 0.08 0.05 -0.18 -0.04 0.95 0.87 1bh6A1 VAL 150 H 0.03 0.70 0.34 -0.55 8.24 8.76 1bh6A1 VAL 150 HA 0.00 0.18 0.97 -0.75 4.13 4.53 1bh6A1 VAL 150 HB 0.03 -0.10 0.07 -0.04 2.12 2.08 1bh6A1 VAL 150 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1bh6A1 VAL 150 HG23 0.03 0.03 -0.28 -0.04 0.95 0.69 1bh6A1 ALA 151 H 0.00 0.88 0.31 -0.55 8.40 9.05 1bh6A1 ALA 151 HA 0.03 0.08 0.92 -0.75 4.34 4.61 1bh6A1 ALA 151 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1bh6A1 ALA 152 H 0.03 0.33 0.30 -0.55 8.40 8.52 1bh6A1 ALA 152 HA 0.03 0.20 0.60 -0.75 4.34 4.42 1bh6A1 ALA 152 HB3 0.05 -0.06 -0.10 -0.04 1.41 1.26 1bh6A1 ALA 153 H 0.00 0.66 0.30 -0.55 8.40 8.81 1bh6A1 ALA 153 HA -0.07 0.08 0.37 -0.75 4.34 3.97 1bh6A1 ALA 153 HB3 -0.06 -0.01 -0.17 -0.04 1.41 1.12 1bh6A1 GLY 154 H 0.02 -0.03 -0.18 -0.55 8.43 7.69 1bh6A1 GLY 154 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 1bh6A1 GLY 154 HA3 -0.02 0.33 0.90 -0.51 4.01 4.71 1bh6A1 ASN 155 H 0.03 0.22 0.09 -0.55 8.53 8.32 1bh6A1 ASN 155 HA 0.24 0.26 0.83 -0.75 4.76 5.34 1bh6A1 ASN 155 HB2 -0.00 0.06 0.15 -0.04 2.88 3.05 1bh6A1 ASN 155 HB3 -0.03 0.05 0.23 -0.04 2.79 2.99 1bh6A1 ASN 155 HD21 -0.01 -0.16 0.06 -0.04 7.03 6.88 1bh6A1 ASN 155 HD22 -0.05 0.15 0.05 -0.04 7.74 7.85 1bh6A1 SER 156 H 0.04 0.08 -0.26 -0.55 8.46 7.78 1bh6A1 SER 156 HA 0.04 0.14 0.70 -0.75 4.49 4.62 1bh6A1 SER 156 HB2 -0.00 0.12 0.01 -0.04 3.95 4.04 1bh6A1 SER 156 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1bh6A1 GLY 157 H 0.06 0.35 -0.55 -0.55 8.43 7.75 1bh6A1 GLY 157 HA2 0.02 0.20 -0.04 -0.51 4.01 3.67 1bh6A1 GLY 157 HA3 0.04 0.04 0.27 -0.51 4.01 3.85 1bh6A1 ASN 158 H 0.06 0.12 0.18 -0.55 8.53 8.35 1bh6A1 ASN 158 HA 0.05 0.22 0.85 -0.75 4.76 5.13 1bh6A1 ASN 158 HB2 0.22 0.03 0.03 -0.04 2.88 3.12 1bh6A1 ASN 158 HB3 0.15 0.06 -0.17 -0.04 2.79 2.79 1bh6A1 ASN 158 HD21 0.11 -0.06 -0.09 -0.04 7.03 6.95 1bh6A1 ASN 158 HD22 0.18 0.08 -0.13 -0.04 7.74 7.83 1bh6A1 SER 159 H 0.10 0.31 -0.26 -0.55 8.46 8.07 1bh6A1 SER 159 HA 0.05 0.10 0.61 -0.75 4.49 4.50 1bh6A1 SER 159 HB2 0.04 0.18 -0.09 -0.04 3.95 4.03 1bh6A1 SER 159 HB3 0.04 -0.03 0.01 -0.04 3.93 3.92 1bh6A1 GLY 160 H 0.07 0.21 -0.04 -0.55 8.43 8.12 1bh6A1 GLY 160 HA2 0.04 0.07 0.33 -0.51 4.01 3.95 1bh6A1 GLY 160 HA3 0.03 -0.00 0.40 -0.51 4.01 3.93 1bh6A1 SER 161 H 0.02 0.16 0.31 -0.55 8.46 8.40 1bh6A1 SER 161 HA -0.15 0.13 0.59 -0.75 4.49 4.30 1bh6A1 SER 161 HB2 -0.05 0.00 0.04 -0.04 3.95 3.91 1bh6A1 SER 161 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.89 1bh6A1 GLN 162 H 0.07 0.47 0.05 -0.55 8.47 8.51 1bh6A1 GLN 162 HA 0.08 -0.03 0.52 -0.75 4.36 4.17 1bh6A1 GLN 162 HB2 0.05 0.23 0.27 -0.04 2.15 2.66 1bh6A1 GLN 162 HB3 0.06 -0.11 -0.02 -0.04 2.02 1.92 1bh6A1 GLN 162 HG2 0.03 0.12 -0.03 -0.04 2.40 2.48 1bh6A1 GLN 162 HG3 0.04 -0.06 0.07 -0.04 2.39 2.39 1bh6A1 GLN 162 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1bh6A1 GLN 162 HE22 0.02 0.02 0.00 -0.04 7.69 7.70 1bh6A1 ASN 163 H 0.07 0.12 0.23 -0.55 8.53 8.40 1bh6A1 ASN 163 HA -0.10 0.16 0.66 -0.75 4.76 4.72 1bh6A1 ASN 163 HB2 0.06 0.00 0.21 -0.04 2.88 3.12 1bh6A1 ASN 163 HB3 0.00 0.01 0.28 -0.04 2.79 3.04 1bh6A1 ASN 163 HD21 -0.11 -0.03 0.09 -0.04 7.03 6.94 1bh6A1 ASN 163 HD22 -0.02 0.00 0.16 -0.04 7.74 7.84 1bh6A1 THR 164 H -0.15 0.58 0.28 -0.55 8.28 8.44 1bh6A1 THR 164 HA -0.04 0.23 0.92 -0.75 4.39 4.74 1bh6A1 THR 164 HB -0.03 -0.11 0.07 -0.04 4.32 4.21 1bh6A1 THR 164 HG23 0.01 0.04 -0.33 -0.04 1.22 0.90 1bh6A1 ILE 165 H -0.16 0.05 -0.11 -0.55 8.25 7.47 1bh6A1 ILE 165 HA -0.14 0.19 0.51 -0.75 4.18 3.99 1bh6A1 ILE 165 HB -0.22 -0.07 -0.01 -0.04 1.89 1.55 1bh6A1 ILE 165 HG12 -0.18 0.05 -0.30 -0.04 1.49 1.02 1bh6A1 ILE 165 HG13 -0.23 0.09 -0.33 -0.04 1.21 0.70 1bh6A1 ILE 165 HG23 -0.22 0.05 -0.23 -0.04 0.93 0.50 1bh6A1 ILE 165 HD13 -0.22 -0.01 -0.30 -0.04 0.88 0.32 1bh6A1 GLY 166 H -0.12 0.56 0.26 -0.55 8.43 8.58 1bh6A1 GLY 166 HA2 -0.10 0.16 0.51 -0.51 4.01 4.06 1bh6A1 GLY 166 HA3 -0.07 -0.07 0.21 -0.51 4.01 3.57 1bh6A1 TYR 167 H 0.10 0.81 0.31 -0.55 8.29 8.96 1bh6A1 TYR 167 HA -0.26 -0.02 0.69 -0.75 4.56 4.22 1bh6A1 TYR 167 HB2 -0.08 0.10 -0.12 -0.04 3.06 2.92 1bh6A1 TYR 167 HB3 -0.17 -0.06 -0.04 -0.04 2.98 2.67 1bh6A1 TYR 167 HD2 -0.80 0.06 -0.22 -0.04 7.15 6.15 1bh6A1 TYR 167 HE2 -0.20 0.14 -0.06 -0.04 6.85 6.69 1bh6A1 PRO 168 HA -0.04 -0.03 0.31 -0.51 4.44 4.17 1bh6A1 PRO 168 HB2 0.22 0.09 -0.04 -0.04 2.28 2.50 1bh6A1 PRO 168 HB3 0.27 -0.05 -0.00 -0.04 2.02 2.20 1bh6A1 PRO 168 HG2 0.05 0.13 -0.05 -0.04 2.03 2.12 1bh6A1 PRO 168 HG3 0.08 0.02 -0.01 -0.04 2.03 2.07 1bh6A1 PRO 168 HD2 0.02 0.37 0.34 -0.04 3.68 4.38 1bh6A1 PRO 168 HD3 0.05 0.01 0.12 -0.04 3.65 3.79 1bh6A1 ALA 169 H -0.08 0.20 -0.19 -0.55 8.40 7.78 1bh6A1 ALA 169 HA -0.05 0.06 0.07 -0.75 4.34 3.67 1bh6A1 ALA 169 HB3 -0.10 0.07 -0.14 -0.04 1.41 1.20 1bh6A1 LYS 170 H -0.45 0.28 -0.21 -0.55 8.42 7.49 1bh6A1 LYS 170 HA -0.24 0.06 0.27 -0.75 4.32 3.65 1bh6A1 LYS 170 HB2 -0.86 0.21 -0.23 -0.04 1.87 0.94 1bh6A1 LYS 170 HB3 -0.94 -0.11 -0.19 -0.04 1.79 0.51 1bh6A1 LYS 170 HG2 -0.27 -0.05 -0.05 -0.04 1.46 1.05 1bh6A1 LYS 170 HG3 -0.29 -0.07 -0.05 -0.04 1.46 1.01 1bh6A1 LYS 170 HD2 -0.40 0.26 -0.09 -0.04 1.69 1.41 1bh6A1 LYS 170 HD3 -1.14 -0.06 -0.17 -0.04 1.68 0.27 1bh6A1 LYS 170 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.89 1bh6A1 LYS 170 HE3 -0.10 -0.06 -0.04 -0.04 2.99 2.75 1bh6A1 TYR 171 H -0.24 0.27 -0.38 -0.55 8.29 7.39 1bh6A1 TYR 171 HA 0.03 -0.02 0.42 -0.75 4.56 4.24 1bh6A1 TYR 171 HB2 0.01 0.17 0.03 -0.04 3.06 3.23 1bh6A1 TYR 171 HB3 0.02 -0.12 0.01 -0.04 2.98 2.85 1bh6A1 TYR 171 HD2 0.10 0.09 0.00 -0.04 7.15 7.30 1bh6A1 TYR 171 HE2 0.13 -0.03 -0.07 -0.04 6.85 6.84 1bh6A1 ASP 172 H 0.14 0.05 0.18 -0.55 8.40 8.22 1bh6A1 ASP 172 HA -0.00 0.22 0.28 -0.75 4.63 4.37 1bh6A1 ASP 172 HB2 0.05 -0.08 0.10 -0.04 2.71 2.74 1bh6A1 ASP 172 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1bh6A1 SER 173 H 0.03 -0.07 -0.35 -0.55 8.46 7.53 1bh6A1 SER 173 HA -0.49 0.15 0.53 -0.75 4.49 3.93 1bh6A1 SER 173 HB2 -0.04 0.07 0.04 -0.04 3.95 3.98 1bh6A1 SER 173 HB3 0.05 -0.03 0.01 -0.04 3.93 3.93 1bh6A1 VAL 174 H -0.06 0.52 -0.50 -0.55 8.24 7.65 1bh6A1 VAL 174 HA -0.11 0.22 0.80 -0.75 4.13 4.29 1bh6A1 VAL 174 HB 0.02 0.25 -0.02 -0.04 2.12 2.33 1bh6A1 VAL 174 HG13 0.00 -0.04 -0.49 -0.04 0.97 0.40 1bh6A1 VAL 174 HG23 0.09 -0.08 -0.27 -0.04 0.95 0.64 1bh6A1 ILE 175 H -0.06 0.65 0.33 -0.55 8.25 8.61 1bh6A1 ILE 175 HA -0.05 0.12 0.63 -0.75 4.18 4.12 1bh6A1 ILE 175 HB -0.01 -0.10 0.20 -0.04 1.89 1.93 1bh6A1 ILE 175 HG12 -0.04 0.03 -0.02 -0.04 1.49 1.43 1bh6A1 ILE 175 HG13 -0.08 0.07 0.03 -0.04 1.21 1.19 1bh6A1 ILE 175 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1bh6A1 ILE 175 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 1bh6A1 ALA 176 H -0.05 0.26 0.23 -0.55 8.40 8.29 1bh6A1 ALA 176 HA -0.04 0.14 0.61 -0.75 4.34 4.29 1bh6A1 ALA 176 HB3 -0.08 0.09 -0.05 -0.04 1.41 1.32 1bh6A1 VAL 177 H -0.01 0.46 0.31 -0.55 8.24 8.46 1bh6A1 VAL 177 HA -0.00 0.38 1.04 -0.75 4.13 4.79 1bh6A1 VAL 177 HB 0.03 -0.13 0.04 -0.04 2.12 2.01 1bh6A1 VAL 177 HG13 0.04 0.04 -0.39 -0.04 0.97 0.62 1bh6A1 VAL 177 HG23 0.02 0.05 -0.24 -0.04 0.95 0.74 1bh6A1 GLY 178 H -0.01 0.68 0.36 -0.55 8.43 8.91 1bh6A1 GLY 178 HA2 -0.02 -0.01 0.72 -0.51 4.01 4.20 1bh6A1 GLY 178 HA3 -0.05 0.17 0.29 -0.51 4.01 3.91 1bh6A1 ALA 179 H -0.06 0.18 0.22 -0.55 8.40 8.20 1bh6A1 ALA 179 HA 0.03 0.49 1.08 -0.75 4.34 5.18 1bh6A1 ALA 179 HB3 0.06 -0.06 -0.04 -0.04 1.41 1.32 1bh6A1 VAL 180 H 0.03 0.54 0.27 -0.55 8.24 8.53 1bh6A1 VAL 180 HA -0.01 0.26 0.90 -0.75 4.13 4.52 1bh6A1 VAL 180 HB 0.06 -0.07 -0.20 -0.04 2.12 1.87 1bh6A1 VAL 180 HG13 0.11 0.00 -0.42 -0.04 0.97 0.62 1bh6A1 VAL 180 HG23 0.05 0.01 -0.31 -0.04 0.95 0.66 1bh6A1 ASP 181 H 0.01 0.49 0.12 -0.55 8.40 8.48 1bh6A1 ASP 181 HA 0.10 0.12 0.88 -0.75 4.63 4.98 1bh6A1 ASP 181 HB2 -0.03 -0.01 0.19 -0.04 2.71 2.82 1bh6A1 ASP 181 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 1bh6A1 SER 182 H -0.28 0.19 0.15 -0.55 8.46 7.97 1bh6A1 SER 182 HA -0.28 0.15 0.36 -0.75 4.49 3.97 1bh6A1 SER 182 HB2 -0.54 0.08 0.13 -0.04 3.95 3.58 1bh6A1 SER 182 HB3 -1.49 0.01 0.14 -0.04 3.93 2.55 1bh6A1 ASN 183 H -0.08 -0.07 -0.38 -0.55 8.53 7.45 1bh6A1 ASN 183 HA -0.04 0.27 0.70 -0.75 4.76 4.93 1bh6A1 ASN 183 HB2 -0.04 -0.10 0.01 -0.04 2.88 2.71 1bh6A1 ASN 183 HB3 -0.03 0.08 0.12 -0.04 2.79 2.92 1bh6A1 ASN 183 HD21 -0.05 0.02 -0.05 -0.04 7.03 6.90 1bh6A1 ASN 183 HD22 -0.04 0.08 0.05 -0.04 7.74 7.79 1bh6A1 LYS 184 H -0.00 0.40 -0.39 -0.55 8.42 7.88 1bh6A1 LYS 184 HA 0.04 0.06 0.19 -0.75 4.32 3.85 1bh6A1 LYS 184 HB2 -0.00 0.20 0.06 -0.04 1.87 2.09 1bh6A1 LYS 184 HB3 0.01 -0.02 0.13 -0.04 1.79 1.88 1bh6A1 LYS 184 HG2 0.03 0.01 -0.09 -0.04 1.46 1.36 1bh6A1 LYS 184 HG3 0.01 -0.04 -0.40 -0.04 1.46 0.99 1bh6A1 LYS 184 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1bh6A1 LYS 184 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1bh6A1 LYS 184 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1bh6A1 LYS 184 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 1bh6A1 ASN 185 H 0.01 -0.16 -0.39 -0.55 8.53 7.44 1bh6A1 ASN 185 HA 0.09 0.21 0.51 -0.75 4.76 4.82 1bh6A1 ASN 185 HB2 -0.00 -0.19 -0.04 -0.04 2.88 2.61 1bh6A1 ASN 185 HB3 0.01 0.14 -0.03 -0.04 2.79 2.87 1bh6A1 ASN 185 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 1bh6A1 ASN 185 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 1bh6A1 ARG 186 H 0.17 0.17 0.12 -0.55 8.46 8.38 1bh6A1 ARG 186 HA -0.09 0.14 0.60 -0.75 4.34 4.23 1bh6A1 ARG 186 HB2 -0.69 0.06 0.05 -0.04 1.90 1.28 1bh6A1 ARG 186 HB3 -0.16 -0.08 0.09 -0.04 1.80 1.61 1bh6A1 ARG 186 HG2 -0.20 0.14 -0.29 -0.04 1.67 1.27 1bh6A1 ARG 186 HG3 -0.28 0.00 0.06 -0.04 1.67 1.41 1bh6A1 ARG 186 HD2 -0.35 0.18 -0.02 -0.04 3.22 2.99 1bh6A1 ARG 186 HD3 -0.16 -0.13 -0.07 -0.04 3.22 2.82 1bh6A1 ALA 187 H -0.22 0.58 0.26 -0.55 8.40 8.47 1bh6A1 ALA 187 HA -0.24 0.03 0.47 -0.75 4.34 3.86 1bh6A1 ALA 187 HB3 -0.90 -0.03 -0.05 -0.04 1.41 0.38 1bh6A1 SER 188 H -0.17 0.12 0.12 -0.55 8.46 7.99 1bh6A1 SER 188 HA -0.09 0.15 0.34 -0.75 4.49 4.13 1bh6A1 SER 188 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 1bh6A1 SER 188 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 1bh6A1 PHE 189 H -0.43 -0.03 -0.31 -0.55 8.34 7.01 1bh6A1 PHE 189 HA 0.00 0.22 0.45 -0.75 4.62 4.54 1bh6A1 PHE 189 HB2 0.00 0.09 0.04 -0.04 3.15 3.24 1bh6A1 PHE 189 HB3 0.01 0.03 -0.00 -0.04 3.06 3.05 1bh6A1 PHE 189 HD2 0.00 0.01 -0.22 -0.04 7.28 7.04 1bh6A1 PHE 189 HE2 0.02 -0.06 -0.12 -0.04 7.38 7.18 1bh6A1 PHE 189 HZ 0.03 0.15 -0.11 -0.04 7.32 7.35 1bh6A1 SER 190 H -0.44 0.42 -0.36 -0.55 8.46 7.54 1bh6A1 SER 190 HA 0.05 -0.04 0.58 -0.75 4.49 4.33 1bh6A1 SER 190 HB2 -0.33 -0.15 0.21 -0.04 3.95 3.64 1bh6A1 SER 190 HB3 -0.21 0.23 0.16 -0.04 3.93 4.06 1bh6A1 SER 191 H 0.01 0.43 0.24 -0.55 8.46 8.59 1bh6A1 SER 191 HA -0.05 0.23 0.30 -0.75 4.49 4.22 1bh6A1 SER 191 HB2 -0.07 -0.09 -0.33 -0.04 3.95 3.42 1bh6A1 SER 191 HB3 -0.11 -0.02 -0.50 -0.04 3.93 3.26 1bh6A1 VAL 192 H -0.19 0.12 0.16 -0.55 8.24 7.78 1bh6A1 VAL 192 HA -0.41 0.29 0.98 -0.75 4.13 4.24 1bh6A1 VAL 192 HB -0.99 0.08 0.04 -0.04 2.12 1.21 1bh6A1 VAL 192 HG13 -0.12 0.04 -0.20 -0.04 0.97 0.65 1bh6A1 VAL 192 HG23 -0.12 0.01 -0.01 -0.04 0.95 0.79 1bh6A1 GLY 193 H -1.01 0.75 0.36 -0.55 8.43 7.99 1bh6A1 GLY 193 HA2 -0.94 0.06 0.39 -0.51 4.01 3.01 1bh6A1 GLY 193 HA3 -0.41 0.00 0.66 -0.51 4.01 3.74 1bh6A1 SER 194 H -0.08 0.14 0.19 -0.55 8.46 8.17 1bh6A1 SER 194 HA -0.02 0.12 0.34 -0.75 4.49 4.18 1bh6A1 SER 194 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 1bh6A1 SER 194 HB3 0.10 -0.02 0.10 -0.04 3.93 4.07 1bh6A1 GLU 195 H -0.14 -0.05 -0.28 -0.55 8.60 7.59 1bh6A1 GLU 195 HA -0.06 0.20 0.58 -0.75 4.29 4.26 1bh6A1 GLU 195 HB2 -0.14 -0.10 -0.06 -0.04 2.09 1.75 1bh6A1 GLU 195 HB3 -0.09 0.17 0.05 -0.04 1.99 2.08 1bh6A1 GLU 195 HG2 -0.09 0.32 0.07 -0.04 2.34 2.60 1bh6A1 GLU 195 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.20 1bh6A1 LEU 196 H -0.17 0.24 -0.43 -0.55 8.37 7.47 1bh6A1 LEU 196 HA -0.10 -0.06 0.27 -0.75 4.35 3.71 1bh6A1 LEU 196 HB2 -0.22 -0.08 -0.04 -0.04 1.64 1.27 1bh6A1 LEU 196 HB3 -0.15 0.16 0.05 -0.04 1.64 1.66 1bh6A1 LEU 196 HG -0.06 -0.03 -0.50 -0.04 1.64 1.01 1bh6A1 LEU 196 HD13 -0.09 -0.03 -0.19 -0.04 0.93 0.58 1bh6A1 LEU 196 HD23 -0.17 -0.01 -0.41 -0.04 0.89 0.25 1bh6A1 GLU 197 H -0.04 0.37 0.33 -0.55 8.60 8.71 1bh6A1 GLU 197 HA -0.01 0.15 0.94 -0.75 4.29 4.61 1bh6A1 GLU 197 HB2 -0.03 0.13 0.16 -0.04 2.09 2.30 1bh6A1 GLU 197 HB3 -0.02 0.03 0.24 -0.04 1.99 2.21 1bh6A1 GLU 197 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.16 1bh6A1 GLU 197 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 1bh6A1 VAL 198 H -0.01 0.41 0.36 -0.55 8.24 8.46 1bh6A1 VAL 198 HA 0.03 0.22 0.85 -0.75 4.13 4.47 1bh6A1 VAL 198 HB 0.03 0.08 0.12 -0.04 2.12 2.31 1bh6A1 VAL 198 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1bh6A1 VAL 198 HG23 0.02 -0.04 -0.19 -0.04 0.95 0.69 1bh6A1 MET 199 H 0.04 0.73 0.23 -0.55 8.47 8.92 1bh6A1 MET 199 HA 0.02 0.09 0.75 -0.75 4.52 4.63 1bh6A1 MET 199 HB2 0.08 -0.01 -0.34 -0.04 2.15 1.85 1bh6A1 MET 199 HB3 0.06 -0.08 -0.28 -0.04 2.03 1.68 1bh6A1 MET 199 HG2 0.11 0.27 -0.29 -0.04 2.63 2.67 1bh6A1 MET 199 HG3 0.24 -0.02 -0.19 -0.04 2.56 2.55 1bh6A1 MET 199 HE3 -0.15 -0.01 -0.20 -0.04 2.10 1.71 1bh6A1 ALA 200 H 0.02 0.53 0.28 -0.55 8.40 8.68 1bh6A1 ALA 200 HA -0.04 0.16 0.63 -0.75 4.34 4.33 1bh6A1 ALA 200 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1bh6A1 PRO 201 HA 0.05 0.14 0.48 -0.51 4.44 4.60 1bh6A1 PRO 201 HB2 -0.49 0.00 0.03 -0.04 2.28 1.79 1bh6A1 PRO 201 HB3 -0.08 0.01 0.00 -0.04 2.02 1.91 1bh6A1 PRO 201 HG2 -0.63 0.01 0.14 -0.04 2.03 1.52 1bh6A1 PRO 201 HG3 -0.11 0.10 0.05 -0.04 2.03 2.02 1bh6A1 PRO 201 HD2 -0.70 0.14 0.21 -0.04 3.68 3.29 1bh6A1 PRO 201 HD3 -0.18 0.21 0.19 -0.04 3.65 3.83 1bh6A1 GLY 202 H 0.12 0.57 0.41 -0.55 8.43 8.99 1bh6A1 GLY 202 HA2 0.16 0.17 0.67 -0.51 4.01 4.50 1bh6A1 GLY 202 HA3 0.19 -0.06 0.32 -0.51 4.01 3.95 1bh6A1 VAL 203 H 0.24 0.26 0.16 -0.55 8.24 8.36 1bh6A1 VAL 203 HA 0.25 0.07 0.95 -0.75 4.13 4.65 1bh6A1 VAL 203 HB 0.13 -0.06 0.16 -0.04 2.12 2.30 1bh6A1 VAL 203 HG13 0.12 0.02 -0.06 -0.04 0.97 1.01 1bh6A1 VAL 203 HG23 0.12 0.01 -0.24 -0.04 0.95 0.80 1bh6A1 SER 204 H 0.15 0.12 0.03 -0.55 8.46 8.21 1bh6A1 SER 204 HA 0.13 0.04 0.11 -0.75 4.49 4.01 1bh6A1 SER 204 HB2 0.10 0.00 -0.04 -0.04 3.95 3.97 1bh6A1 SER 204 HB3 0.16 0.00 -0.11 -0.04 3.93 3.94 1bh6A1 VAL 205 H 0.17 0.51 -0.07 -0.55 8.24 8.30 1bh6A1 VAL 205 HA 0.13 0.04 0.56 -0.75 4.13 4.10 1bh6A1 VAL 205 HB 0.23 -0.02 -0.00 -0.04 2.12 2.29 1bh6A1 VAL 205 HG13 0.13 0.02 -0.20 -0.04 0.97 0.88 1bh6A1 VAL 205 HG23 0.12 0.01 -0.41 -0.04 0.95 0.63 1bh6A1 TYR 206 H 0.22 0.11 0.21 -0.55 8.29 8.27 1bh6A1 TYR 206 HA 0.14 0.20 0.66 -0.75 4.56 4.81 1bh6A1 TYR 206 HB2 0.08 -0.01 0.03 -0.04 3.06 3.12 1bh6A1 TYR 206 HB3 0.03 -0.04 0.12 -0.04 2.98 3.06 1bh6A1 TYR 206 HD2 0.03 -0.05 -0.25 -0.04 7.15 6.85 1bh6A1 TYR 206 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.61 1bh6A1 SER 207 H -0.19 0.59 0.34 -0.55 8.46 8.65 1bh6A1 SER 207 HA -0.24 0.13 0.52 -0.75 4.49 4.15 1bh6A1 SER 207 HB2 -0.46 0.04 -0.36 -0.04 3.95 3.12 1bh6A1 SER 207 HB3 -1.56 -0.00 -0.08 -0.04 3.93 2.24 1bh6A1 THR 208 H -0.26 0.09 0.12 -0.55 8.28 7.69 1bh6A1 THR 208 HA -0.35 0.23 0.48 -0.75 4.39 3.99 1bh6A1 THR 208 HB -0.94 -0.00 -0.03 -0.04 4.32 3.31 1bh6A1 THR 208 HG23 -0.27 0.02 -0.01 -0.04 1.22 0.92 1bh6A1 TYR 209 H -0.06 0.63 0.12 -0.55 8.29 8.43 1bh6A1 TYR 209 HA -0.01 0.04 0.44 -0.75 4.56 4.27 1bh6A1 TYR 209 HB2 -0.01 0.04 -0.51 -0.04 3.06 2.54 1bh6A1 TYR 209 HB3 -0.04 -0.06 -0.33 -0.04 2.98 2.50 1bh6A1 TYR 209 HD2 0.06 0.09 -0.04 -0.04 7.15 7.22 1bh6A1 TYR 209 HE2 -0.00 -0.04 -0.10 -0.04 6.85 6.67 1bh6A1 PRO 210 HA -0.05 0.11 0.38 -0.51 4.44 4.37 1bh6A1 PRO 210 HB2 -0.17 0.07 -0.04 -0.04 2.28 2.10 1bh6A1 PRO 210 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 1bh6A1 PRO 210 HG2 -0.33 0.06 -0.04 -0.04 2.03 1.69 1bh6A1 PRO 210 HG3 -0.20 -0.12 0.05 -0.04 2.03 1.71 1bh6A1 PRO 210 HD2 -1.37 0.19 0.13 -0.04 3.68 2.58 1bh6A1 PRO 210 HD3 -0.55 0.12 0.16 -0.04 3.65 3.33 1bh6A1 SER 211 H -0.05 0.09 0.10 -0.55 8.46 8.06 1bh6A1 SER 211 HA -0.07 -0.03 0.41 -0.75 4.49 4.05 1bh6A1 SER 211 HB2 -0.07 0.04 0.08 -0.04 3.95 3.95 1bh6A1 SER 211 HB3 -0.08 0.05 -0.08 -0.04 3.93 3.78 1bh6A1 ASN 212 H -0.12 0.07 -0.04 -0.55 8.53 7.89 1bh6A1 ASN 212 HA -0.97 0.09 0.62 -0.75 4.76 3.75 1bh6A1 ASN 212 HB2 -0.22 0.06 -0.19 -0.04 2.88 2.49 1bh6A1 ASN 212 HB3 -0.17 0.01 0.09 -0.04 2.79 2.67 1bh6A1 ASN 212 HD21 -0.08 0.03 0.09 -0.04 7.03 7.02 1bh6A1 ASN 212 HD22 -0.10 -0.00 0.09 -0.04 7.74 7.69 1bh6A1 THR 213 H -0.12 0.53 0.02 -0.55 8.28 8.16 1bh6A1 THR 213 HA -0.21 0.22 0.80 -0.75 4.39 4.44 1bh6A1 THR 213 HB -0.02 -0.06 -0.20 -0.04 4.32 4.00 1bh6A1 THR 213 HG23 0.09 0.02 -0.16 -0.04 1.22 1.12 1bh6A1 TYR 214 H 0.07 0.32 0.20 -0.55 8.29 8.33 1bh6A1 TYR 214 HA -0.07 0.22 0.85 -0.75 4.56 4.80 1bh6A1 TYR 214 HB2 -0.08 -0.04 -0.10 -0.04 3.06 2.80 1bh6A1 TYR 214 HB3 -1.01 0.03 -0.10 -0.04 2.98 1.86 1bh6A1 TYR 214 HD2 -0.10 -0.03 -0.27 -0.04 7.15 6.71 1bh6A1 TYR 214 HE2 0.03 0.01 -0.07 -0.04 6.85 6.77 1bh6A1 THR 215 H -0.09 0.65 0.29 -0.55 8.28 8.57 1bh6A1 THR 215 HA 0.12 0.10 0.64 -0.75 4.39 4.50 1bh6A1 THR 215 HB -0.25 0.03 -0.40 -0.04 4.32 3.66 1bh6A1 THR 215 HG23 -0.72 0.01 -0.28 -0.04 1.22 0.19 1bh6A1 SER 216 H 0.09 0.16 0.13 -0.55 8.46 8.30 1bh6A1 SER 216 HA 0.26 0.40 0.64 -0.75 4.49 5.03 1bh6A1 SER 216 HB2 0.23 0.00 -0.07 -0.04 3.95 4.06 1bh6A1 SER 216 HB3 0.09 -0.02 0.10 -0.04 3.93 4.06 1bh6A1 LEU 217 H 0.05 0.60 0.22 -0.55 8.37 8.69 1bh6A1 LEU 217 HA -0.12 0.18 0.91 -0.75 4.35 4.57 1bh6A1 LEU 217 HB2 -0.72 0.04 -0.05 -0.04 1.64 0.86 1bh6A1 LEU 217 HB3 -0.28 0.00 -0.03 -0.04 1.64 1.29 1bh6A1 LEU 217 HG -0.59 0.03 -0.40 -0.04 1.64 0.63 1bh6A1 LEU 217 HD13 -0.36 -0.01 -0.13 -0.04 0.93 0.39 1bh6A1 LEU 217 HD23 -0.18 0.05 -0.02 -0.04 0.89 0.69 1bh6A1 ASN 218 H -0.10 0.25 0.21 -0.55 8.53 8.33 1bh6A1 ASN 218 HA 0.07 0.26 1.16 -0.75 4.76 5.48 1bh6A1 ASN 218 HB2 -0.24 0.02 0.11 -0.04 2.88 2.73 1bh6A1 ASN 218 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 1bh6A1 ASN 218 HD21 0.02 0.06 -0.01 -0.04 7.03 7.06 1bh6A1 ASN 218 HD22 -0.04 0.04 0.05 -0.04 7.74 7.75 1bh6A1 GLY 219 H 0.14 0.83 0.36 -0.55 8.43 9.22 1bh6A1 GLY 219 HA2 -0.43 0.06 0.35 -0.51 4.01 3.48 1bh6A1 GLY 219 HA3 -0.09 0.10 0.62 -0.51 4.01 4.12 1bh6A1 THR 220 H 0.15 0.23 0.10 -0.55 8.28 8.21 1bh6A1 THR 220 HA 0.16 0.17 0.48 -0.75 4.39 4.44 1bh6A1 THR 220 HB 0.07 0.16 0.28 -0.04 4.32 4.79 1bh6A1 THR 220 HG23 0.14 0.03 0.16 -0.04 1.22 1.51 1bh6A1 SER 221 H 0.07 0.07 -0.25 -0.55 8.46 7.81 1bh6A1 SER 221 HA 0.08 0.02 0.42 -0.75 4.49 4.26 1bh6A1 SER 221 HB2 -0.00 0.01 -0.09 -0.04 3.95 3.82 1bh6A1 SER 221 HB3 -0.19 0.05 -0.07 -0.04 3.93 3.68 1bh6A1 MET 222 H 0.07 0.22 -0.49 -0.55 8.47 7.72 1bh6A1 MET 222 HA 0.08 0.09 0.44 -0.75 4.52 4.38 1bh6A1 MET 222 HB2 0.13 0.13 0.07 -0.04 2.15 2.45 1bh6A1 MET 222 HB3 0.18 0.04 -0.09 -0.04 2.03 2.12 1bh6A1 MET 222 HG2 0.09 0.11 -0.22 -0.04 2.63 2.56 1bh6A1 MET 222 HG3 0.17 0.04 -0.17 -0.04 2.56 2.56 1bh6A1 MET 222 HE3 -0.25 0.02 -0.28 -0.04 2.10 1.55 1bh6A1 ALA 223 H 0.13 0.03 -0.26 -0.55 8.40 7.75 1bh6A1 ALA 223 HA 0.21 0.29 0.39 -0.75 4.34 4.48 1bh6A1 ALA 223 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.32 1bh6A1 SER 224 H 0.08 0.45 -0.09 -0.55 8.46 8.36 1bh6A1 SER 224 HA 0.06 0.04 0.23 -0.75 4.49 4.06 1bh6A1 SER 224 HB2 0.05 0.00 -0.09 -0.04 3.95 3.87 1bh6A1 SER 224 HB3 0.05 0.08 -0.08 -0.04 3.93 3.94 1bh6A1 PRO 225 HA 0.00 -0.03 0.30 -0.51 4.44 4.20 1bh6A1 PRO 225 HB2 -0.11 0.01 -0.07 -0.04 2.28 2.07 1bh6A1 PRO 225 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 1bh6A1 PRO 225 HG2 -0.06 0.24 -0.06 -0.04 2.03 2.12 1bh6A1 PRO 225 HG3 -0.02 -0.02 0.08 -0.04 2.03 2.02 1bh6A1 PRO 225 HD2 0.07 -0.08 -0.81 -0.04 3.68 2.82 1bh6A1 PRO 225 HD3 0.03 0.07 -0.03 -0.04 3.65 3.68 1bh6A1 HIS 226 H 0.13 0.48 -0.44 -0.55 8.41 8.03 1bh6A1 HIS 226 HA -0.00 0.06 0.33 -0.75 4.63 4.26 1bh6A1 HIS 226 HB2 0.01 0.22 0.13 -0.04 3.26 3.59 1bh6A1 HIS 226 HB3 0.01 -0.03 -0.00 -0.04 3.20 3.13 1bh6A1 HIS 226 HD2 -0.04 0.03 -0.08 -0.04 6.97 6.83 1bh6A1 HIS 226 HE1 -0.06 -0.08 -0.04 -0.04 7.75 7.53 1bh6A1 VAL 227 H 0.11 0.43 -0.24 -0.55 8.24 7.98 1bh6A1 VAL 227 HA 0.07 0.07 0.43 -0.75 4.13 3.94 1bh6A1 VAL 227 HB 0.05 0.10 0.04 -0.04 2.12 2.27 1bh6A1 VAL 227 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.80 1bh6A1 VAL 227 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 1bh6A1 ALA 228 H 0.04 0.40 -0.07 -0.55 8.40 8.22 1bh6A1 ALA 228 HA 0.04 0.06 0.31 -0.75 4.34 3.98 1bh6A1 ALA 228 HB3 0.03 -0.00 -0.08 -0.04 1.41 1.32 1bh6A1 GLY 229 H 0.01 0.66 -0.25 -0.55 8.43 8.30 1bh6A1 GLY 229 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1bh6A1 GLY 229 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81 1bh6A1 ALA 230 H 0.05 0.56 -0.20 -0.55 8.40 8.25 1bh6A1 ALA 230 HA 0.04 0.01 0.46 -0.75 4.34 4.09 1bh6A1 ALA 230 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1bh6A1 ALA 231 H 0.04 0.57 -0.27 -0.55 8.40 8.19 1bh6A1 ALA 231 HA 0.04 0.00 0.33 -0.75 4.34 3.96 1bh6A1 ALA 231 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1bh6A1 ALA 232 H 0.04 0.44 -0.21 -0.55 8.40 8.12 1bh6A1 ALA 232 HA 0.04 0.02 0.32 -0.75 4.34 3.96 1bh6A1 ALA 232 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 1bh6A1 LEU 233 H 0.03 0.53 -0.24 -0.55 8.37 8.15 1bh6A1 LEU 233 HA 0.05 -0.12 0.25 -0.75 4.35 3.77 1bh6A1 LEU 233 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 1bh6A1 LEU 233 HB3 0.05 -0.02 -0.09 -0.04 1.64 1.54 1bh6A1 LEU 233 HG 0.04 0.11 -0.13 -0.04 1.64 1.62 1bh6A1 LEU 233 HD13 0.04 0.02 0.01 -0.04 0.93 0.97 1bh6A1 LEU 233 HD23 0.05 0.07 -0.18 -0.04 0.89 0.79 1bh6A1 ILE 234 H 0.03 0.53 -0.17 -0.55 8.25 8.09 1bh6A1 ILE 234 HA 0.00 0.03 0.43 -0.75 4.18 3.89 1bh6A1 ILE 234 HB 0.05 0.09 0.12 -0.04 1.89 2.11 1bh6A1 ILE 234 HG12 0.06 0.02 -0.19 -0.04 1.49 1.34 1bh6A1 ILE 234 HG13 0.04 0.02 -0.02 -0.04 1.21 1.21 1bh6A1 ILE 234 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.86 1bh6A1 ILE 234 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.68 1bh6A1 LEU 235 H 0.03 0.61 -0.11 -0.55 8.37 8.35 1bh6A1 LEU 235 HA 0.04 0.15 0.34 -0.75 4.35 4.13 1bh6A1 LEU 235 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 1bh6A1 LEU 235 HB3 0.03 0.00 -0.05 -0.04 1.64 1.58 1bh6A1 LEU 235 HG 0.04 -0.02 -0.00 -0.04 1.64 1.62 1bh6A1 LEU 235 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 1bh6A1 LEU 235 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 1bh6A1 SER 236 H 0.01 0.48 -0.34 -0.55 8.46 8.06 1bh6A1 SER 236 HA 0.03 0.14 0.53 -0.75 4.49 4.43 1bh6A1 SER 236 HB2 0.10 -0.06 0.10 -0.04 3.95 4.04 1bh6A1 SER 236 HB3 0.05 -0.02 -0.01 -0.04 3.93 3.91 1bh6A1 LYS 237 H -0.22 0.34 -0.33 -0.55 8.42 7.66 1bh6A1 LYS 237 HA -0.86 0.06 0.76 -0.75 4.32 3.53 1bh6A1 LYS 237 HB2 -1.06 -0.06 0.09 -0.04 1.87 0.80 1bh6A1 LYS 237 HB3 -0.60 0.10 0.18 -0.04 1.79 1.43 1bh6A1 LYS 237 HG2 -1.71 -0.03 -0.14 -0.04 1.46 -0.46 1bh6A1 LYS 237 HG3 -1.36 -0.07 0.08 -0.04 1.46 0.06 1bh6A1 LYS 237 HD2 -0.61 -0.10 0.03 -0.04 1.69 0.97 1bh6A1 LYS 237 HD3 -0.43 0.12 0.11 -0.04 1.68 1.44 1bh6A1 LYS 237 HE2 -0.27 0.06 0.07 -0.04 2.99 2.81 1bh6A1 LYS 237 HE3 -0.27 -0.12 0.04 -0.04 2.99 2.60 1bh6A1 TYR 238 H -0.09 0.65 0.01 -0.55 8.29 8.31 1bh6A1 TYR 238 HA -0.06 0.12 0.82 -0.75 4.56 4.69 1bh6A1 TYR 238 HB2 -0.06 0.07 0.20 -0.04 3.06 3.24 1bh6A1 TYR 238 HB3 -0.04 -0.16 0.13 -0.04 2.98 2.87 1bh6A1 TYR 238 HD2 -0.06 -0.01 0.03 -0.04 7.15 7.07 1bh6A1 TYR 238 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.73 1bh6A1 PRO 239 HA 0.03 0.29 0.44 -0.51 4.44 4.69 1bh6A1 PRO 239 HB2 0.03 -0.08 -0.10 -0.04 2.28 2.08 1bh6A1 PRO 239 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1bh6A1 PRO 239 HG2 0.02 -0.06 -0.00 -0.04 2.03 1.95 1bh6A1 PRO 239 HG3 0.01 0.17 -0.02 -0.04 2.03 2.15 1bh6A1 PRO 239 HD2 0.04 0.01 0.06 -0.04 3.68 3.74 1bh6A1 PRO 239 HD3 -0.05 0.26 -0.83 -0.04 3.65 2.99 1bh6A1 THR 240 H 0.06 0.04 -0.34 -0.55 8.28 7.49 1bh6A1 THR 240 HA 0.01 0.23 0.77 -0.75 4.39 4.65 1bh6A1 THR 240 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 1bh6A1 THR 240 HG23 0.02 0.00 -0.06 -0.04 1.22 1.13 1bh6A1 LEU 241 H 0.04 0.37 -0.18 -0.55 8.37 8.07 1bh6A1 LEU 241 HA -0.02 -0.05 0.44 -0.75 4.35 3.97 1bh6A1 LEU 241 HB2 0.03 0.12 0.01 -0.04 1.64 1.76 1bh6A1 LEU 241 HB3 -0.00 -0.08 -0.07 -0.04 1.64 1.45 1bh6A1 LEU 241 HG 0.06 0.08 0.08 -0.04 1.64 1.82 1bh6A1 LEU 241 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1bh6A1 LEU 241 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.69 1bh6A1 SER 242 H -0.02 -0.01 0.18 -0.55 8.46 8.06 1bh6A1 SER 242 HA -0.03 0.35 0.66 -0.75 4.49 4.72 1bh6A1 SER 242 HB2 -0.07 0.02 0.18 -0.04 3.95 4.04 1bh6A1 SER 242 HB3 -0.04 0.11 0.15 -0.04 3.93 4.11 1bh6A1 ALA 243 H -0.06 0.25 0.16 -0.55 8.40 8.21 1bh6A1 ALA 243 HA 0.05 0.14 0.33 -0.75 4.34 4.10 1bh6A1 ALA 243 HB3 -0.00 0.05 -0.15 -0.04 1.41 1.27 1bh6A1 SER 244 H -0.08 0.11 -0.15 -0.55 8.46 7.81 1bh6A1 SER 244 HA 0.16 0.09 0.33 -0.75 4.49 4.33 1bh6A1 SER 244 HB2 0.07 0.02 0.05 -0.04 3.95 4.05 1bh6A1 SER 244 HB3 -0.03 0.05 0.06 -0.04 3.93 3.96 1bh6A1 GLN 245 H -0.01 0.09 -0.30 -0.55 8.47 7.71 1bh6A1 GLN 245 HA -0.00 0.05 0.46 -0.75 4.36 4.11 1bh6A1 GLN 245 HB2 -0.02 0.09 0.09 -0.04 2.15 2.28 1bh6A1 GLN 245 HB3 -0.04 0.07 -0.02 -0.04 2.02 1.99 1bh6A1 GLN 245 HG2 -0.03 0.04 0.02 -0.04 2.40 2.39 1bh6A1 GLN 245 HG3 -0.02 -0.10 0.04 -0.04 2.39 2.27 1bh6A1 GLN 245 HE21 -0.06 0.04 0.02 -0.04 6.97 6.93 1bh6A1 GLN 245 HE22 -0.06 0.01 0.01 -0.04 7.69 7.62 1bh6A1 VAL 246 H 0.02 0.55 -0.12 -0.55 8.24 8.14 1bh6A1 VAL 246 HA 0.03 0.07 0.48 -0.75 4.13 3.96 1bh6A1 VAL 246 HB 0.05 0.06 0.12 -0.04 2.12 2.31 1bh6A1 VAL 246 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.89 1bh6A1 VAL 246 HG23 0.04 0.06 -0.08 -0.04 0.95 0.92 1bh6A1 ARG 247 H 0.07 0.62 -0.11 -0.55 8.46 8.49 1bh6A1 ARG 247 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 1bh6A1 ARG 247 HB2 0.11 0.04 0.08 -0.04 1.90 2.09 1bh6A1 ARG 247 HB3 0.11 0.06 0.14 -0.04 1.80 2.07 1bh6A1 ARG 247 HG2 0.03 -0.02 -0.19 -0.04 1.67 1.45 1bh6A1 ARG 247 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 1bh6A1 ARG 247 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1bh6A1 ARG 247 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.20 1bh6A1 ASN 248 H 0.04 0.60 -0.11 -0.55 8.53 8.51 1bh6A1 ASN 248 HA 0.02 -0.02 0.47 -0.75 4.76 4.48 1bh6A1 ASN 248 HB2 0.03 0.00 0.12 -0.04 2.88 2.99 1bh6A1 ASN 248 HB3 0.01 0.09 0.13 -0.04 2.79 2.98 1bh6A1 ASN 248 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1bh6A1 ASN 248 HD22 -0.00 0.04 -0.08 -0.04 7.74 7.65 1bh6A1 ARG 249 H 0.01 0.53 -0.21 -0.55 8.46 8.24 1bh6A1 ARG 249 HA 0.01 -0.00 0.51 -0.75 4.34 4.10 1bh6A1 ARG 249 HB2 0.02 0.09 0.19 -0.04 1.90 2.16 1bh6A1 ARG 249 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 1bh6A1 ARG 249 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 1bh6A1 ARG 249 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.68 1bh6A1 ARG 249 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 1bh6A1 ARG 249 HD3 0.02 0.21 0.07 -0.04 3.22 3.48 1bh6A1 LEU 250 H 0.03 0.44 -0.24 -0.55 8.37 8.05 1bh6A1 LEU 250 HA 0.03 0.00 0.32 -0.75 4.35 3.94 1bh6A1 LEU 250 HB2 0.03 0.15 0.12 -0.04 1.64 1.90 1bh6A1 LEU 250 HB3 0.03 -0.10 -0.07 -0.04 1.64 1.46 1bh6A1 LEU 250 HG 0.04 0.12 -0.08 -0.04 1.64 1.67 1bh6A1 LEU 250 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 1bh6A1 LEU 250 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 1bh6A1 SER 251 H 0.02 0.42 -0.07 -0.55 8.46 8.28 1bh6A1 SER 251 HA 0.02 0.11 0.58 -0.75 4.49 4.45 1bh6A1 SER 251 HB2 0.02 -0.01 0.08 -0.04 3.95 3.99 1bh6A1 SER 251 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1bh6A1 SER 252 H 0.02 0.58 -0.10 -0.55 8.46 8.41 1bh6A1 SER 252 HA 0.01 0.02 0.45 -0.75 4.49 4.21 1bh6A1 SER 252 HB2 0.01 -0.11 0.12 -0.04 3.95 3.93 1bh6A1 SER 252 HB3 0.01 -0.03 0.15 -0.04 3.93 4.03 1bh6A1 THR 253 H 0.02 0.26 -0.49 -0.55 8.28 7.52 1bh6A1 THR 253 HA 0.01 0.18 0.90 -0.75 4.39 4.73 1bh6A1 THR 253 HB 0.02 -0.14 0.07 -0.04 4.32 4.23 1bh6A1 THR 253 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 1bh6A1 ALA 254 H 0.02 0.22 -0.45 -0.55 8.40 7.63 1bh6A1 ALA 254 HA 0.02 -0.01 0.30 -0.75 4.34 3.89 1bh6A1 ALA 254 HB3 0.02 0.02 -0.31 -0.04 1.41 1.11 1bh6A1 THR 255 H 0.02 0.76 0.22 -0.55 8.28 8.73 1bh6A1 THR 255 HA 0.00 0.05 0.73 -0.75 4.39 4.41 1bh6A1 THR 255 HB 0.01 -0.05 0.23 -0.04 4.32 4.46 1bh6A1 THR 255 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.08 1bh6A1 ASN 256 H -0.01 0.15 0.14 -0.55 8.53 8.26 1bh6A1 ASN 256 HA -0.01 0.16 0.26 -0.75 4.76 4.42 1bh6A1 ASN 256 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 1bh6A1 ASN 256 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 1bh6A1 ASN 256 HD21 0.01 -0.02 0.01 -0.04 7.03 7.00 1bh6A1 ASN 256 HD22 0.01 0.13 0.03 -0.04 7.74 7.87 1bh6A1 LEU 257 H -0.09 0.14 0.08 -0.55 8.37 7.95 1bh6A1 LEU 257 HA -0.21 0.24 0.96 -0.75 4.35 4.59 1bh6A1 LEU 257 HB2 -0.38 -0.03 -0.05 -0.04 1.64 1.14 1bh6A1 LEU 257 HB3 -0.65 -0.02 0.08 -0.04 1.64 1.00 1bh6A1 LEU 257 HG -0.04 0.21 -0.07 -0.04 1.64 1.70 1bh6A1 LEU 257 HD13 0.13 0.00 -0.07 -0.04 0.93 0.96 1bh6A1 LEU 257 HD23 -0.07 0.04 -0.03 -0.04 0.89 0.79 1bh6A1 GLY 258 H -0.12 0.20 0.06 -0.55 8.43 8.02 1bh6A1 GLY 258 HA2 -0.09 0.03 0.20 -0.51 4.01 3.65 1bh6A1 GLY 258 HA3 -0.25 0.15 0.70 -0.51 4.01 4.10 1bh6A1 ASP 259 H 0.15 0.14 0.11 -0.55 8.40 8.26 1bh6A1 ASP 259 HA 0.14 0.06 0.43 -0.75 4.63 4.51 1bh6A1 ASP 259 HB2 0.20 0.08 0.16 -0.04 2.71 3.11 1bh6A1 ASP 259 HB3 0.50 -0.03 0.13 -0.04 2.70 3.25 1bh6A1 SER 260 H 0.13 0.18 0.22 -0.55 8.46 8.43 1bh6A1 SER 260 HA 0.14 0.15 0.39 -0.75 4.49 4.41 1bh6A1 SER 260 HB2 0.05 0.05 0.08 -0.04 3.95 4.09 1bh6A1 SER 260 HB3 0.07 0.14 0.08 -0.04 3.93 4.18 1bh6A1 PHE 261 H 0.22 0.04 -0.33 -0.55 8.34 7.72 1bh6A1 PHE 261 HA -0.14 0.17 0.27 -0.75 4.62 4.18 1bh6A1 PHE 261 HB2 -0.10 -0.00 0.00 -0.04 3.15 3.01 1bh6A1 PHE 261 HB3 -0.30 -0.01 -0.09 -0.04 3.06 2.62 1bh6A1 PHE 261 HD2 -0.76 0.02 -0.18 -0.04 7.28 6.32 1bh6A1 PHE 261 HE2 -0.18 0.02 -0.10 -0.04 7.38 7.08 1bh6A1 PHE 261 HZ -0.10 0.20 -0.58 -0.04 7.32 6.80 1bh6A1 TYR 262 H 0.21 0.20 -0.33 -0.55 8.29 7.82 1bh6A1 TYR 262 HA -0.13 0.17 0.86 -0.75 4.56 4.70 1bh6A1 TYR 262 HB2 0.15 0.05 -0.02 -0.04 3.06 3.20 1bh6A1 TYR 262 HB3 -0.37 -0.01 -0.07 -0.04 2.98 2.49 1bh6A1 TYR 262 HD2 0.06 -0.00 -0.04 -0.04 7.15 7.12 1bh6A1 TYR 262 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.82 1bh6A1 TYR 263 H 0.24 0.34 -0.04 -0.55 8.29 8.29 1bh6A1 TYR 263 HA 0.02 0.13 0.62 -0.75 4.56 4.57 1bh6A1 TYR 263 HB2 0.06 0.16 -0.43 -0.04 3.06 2.81 1bh6A1 TYR 263 HB3 0.03 -0.08 -0.17 -0.04 2.98 2.71 1bh6A1 TYR 263 HD2 0.08 -0.00 -0.23 -0.04 7.15 6.96 1bh6A1 TYR 263 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1bh6A1 GLY 264 H 0.04 0.34 -0.11 -0.55 8.43 8.15 1bh6A1 GLY 264 HA2 0.02 0.28 0.28 -0.51 4.01 4.08 1bh6A1 GLY 264 HA3 0.02 -0.04 -0.10 -0.51 4.01 3.38 1bh6A1 LYS 265 H 0.03 0.74 0.27 -0.55 8.42 8.91 1bh6A1 LYS 265 HA 0.04 -0.01 0.46 -0.75 4.32 4.05 1bh6A1 LYS 265 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 1bh6A1 LYS 265 HB3 0.02 0.08 0.17 -0.04 1.79 2.02 1bh6A1 LYS 265 HG2 0.02 0.06 0.19 -0.04 1.46 1.69 1bh6A1 LYS 265 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 1bh6A1 LYS 265 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1bh6A1 LYS 265 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1bh6A1 LYS 265 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 1bh6A1 LYS 265 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1bh6A1 GLY 266 H 0.08 0.33 -0.28 -0.55 8.43 8.01 1bh6A1 GLY 266 HA2 0.10 -0.09 0.18 -0.51 4.01 3.69 1bh6A1 GLY 266 HA3 0.03 0.37 0.55 -0.51 4.01 4.45 1bh6A1 LEU 267 H 0.03 0.50 0.20 -0.55 8.37 8.55 1bh6A1 LEU 267 HA 0.04 0.08 0.49 -0.75 4.35 4.20 1bh6A1 LEU 267 HB2 0.04 -0.08 0.03 -0.04 1.64 1.59 1bh6A1 LEU 267 HB3 0.02 0.02 0.16 -0.04 1.64 1.81 1bh6A1 LEU 267 HG 0.02 0.29 -0.18 -0.04 1.64 1.74 1bh6A1 LEU 267 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 1bh6A1 LEU 267 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 1bh6A1 ILE 268 H 0.03 0.37 0.32 -0.55 8.25 8.42 1bh6A1 ILE 268 HA 0.03 0.13 0.34 -0.75 4.18 3.92 1bh6A1 ILE 268 HB 0.04 -0.03 -0.07 -0.04 1.89 1.78 1bh6A1 ILE 268 HG12 0.03 0.10 0.11 -0.04 1.49 1.70 1bh6A1 ILE 268 HG13 0.03 -0.04 -0.02 -0.04 1.21 1.13 1bh6A1 ILE 268 HG23 0.03 0.04 -0.01 -0.04 0.93 0.96 1bh6A1 ILE 268 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1bh6A1 ASN 269 H 0.03 0.25 -0.04 -0.55 8.53 8.23 1bh6A1 ASN 269 HA 0.03 0.22 0.85 -0.75 4.76 5.11 1bh6A1 ASN 269 HB2 0.02 0.10 -0.02 -0.04 2.88 2.94 1bh6A1 ASN 269 HB3 0.02 0.16 0.18 -0.04 2.79 3.11 1bh6A1 ASN 269 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1bh6A1 ASN 269 HD22 0.02 0.11 0.03 -0.04 7.74 7.86 1bh6A1 VAL 270 H 0.04 0.69 0.20 -0.55 8.24 8.61 1bh6A1 VAL 270 HA 0.04 0.07 0.50 -0.75 4.13 3.99 1bh6A1 VAL 270 HB 0.05 0.00 0.05 -0.04 2.12 2.18 1bh6A1 VAL 270 HG13 0.04 0.05 -0.21 -0.04 0.97 0.81 1bh6A1 VAL 270 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 1bh6A1 GLU 271 H 0.03 0.14 -0.10 -0.55 8.60 8.12 1bh6A1 GLU 271 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1bh6A1 GLU 271 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1bh6A1 GLU 271 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1bh6A1 GLU 271 HG2 0.03 0.04 -0.22 -0.04 2.34 2.15 1bh6A1 GLU 271 HG3 0.04 0.03 -0.04 -0.04 2.34 2.33 1bh6A1 ALA 272 H 0.03 0.10 -0.22 -0.55 8.40 7.76 1bh6A1 ALA 272 HA 0.03 0.05 0.47 -0.75 4.34 4.13 1bh6A1 ALA 272 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1bh6A1 ALA 273 H 0.03 0.40 -0.13 -0.55 8.40 8.16 1bh6A1 ALA 273 HA 0.03 0.10 0.39 -0.75 4.34 4.10 1bh6A1 ALA 273 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 1bh6A1 ALA 274 H 0.05 0.44 -0.41 -0.55 8.40 7.93 1bh6A1 ALA 274 HA 0.13 0.06 0.55 -0.75 4.34 4.32 1bh6A1 ALA 274 HB3 0.01 -0.02 0.05 -0.04 1.41 1.42 1bh6A1 GLN 275 H 0.06 0.34 -0.56 -0.55 8.47 7.76 1bh6A1 GLN 275 HA 0.08 0.04 0.27 -0.75 4.36 3.99 1bh6A1 GLN 275 HB2 0.04 0.10 0.08 -0.04 2.15 2.33 1bh6A1 GLN 275 HB3 0.05 -0.10 0.07 -0.04 2.02 2.00 1bh6A1 GLN 275 HG2 0.05 0.04 0.02 -0.04 2.40 2.47 1bh6A1 GLN 275 HG3 0.04 0.07 0.22 -0.04 2.39 2.68 1bh6A1 GLN 275 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 1bh6A1 GLN 275 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71