============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 3 0.900 -20.062 8.556 -2.297 -99.200 -91.000 PHE 15 1.000 10.558 -10.521 6.706 -99.200 -91.000 PHE 24 1.000 5.777 -2.113 -2.536 -99.200 -91.000 TYR 71 0.840 9.979 9.724 -1.237 -99.200 -91.000 HIS 86 0.900 6.252 -10.465 8.211 -99.200 -91.000 PHE 97 1.000 -19.109 -6.546 3.118 -99.200 -91.000 HIS 100 0.900 -8.075 -11.570 4.148 -99.200 -91.000 PHE 105 1.000 -6.299 -0.406 -11.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8qA9 GLY 1 HA2 0.01 -0.02 0.18 -0.51 4.01 3.67 1b8qA9 GLY 1 HA3 0.01 -0.07 0.21 -0.51 4.01 3.65 1b8qA9 SER 2 H 0.01 0.10 0.03 -0.55 8.46 8.05 1b8qA9 SER 2 HA -0.00 0.06 0.44 -0.75 4.49 4.24 1b8qA9 SER 2 HB2 0.05 0.17 -0.26 -0.04 3.95 3.87 1b8qA9 SER 2 HB3 0.13 -0.02 -0.02 -0.04 3.93 3.98 1b8qA9 HIS 3 H 0.09 0.22 0.19 -0.55 8.41 8.37 1b8qA9 HIS 3 HA -0.00 0.09 0.74 -0.75 4.63 4.70 1b8qA9 HIS 3 HB2 -0.00 -0.03 -0.03 -0.04 3.26 3.15 1b8qA9 HIS 3 HB3 -0.00 0.18 -0.07 -0.04 3.20 3.26 1b8qA9 HIS 3 HD2 -0.00 -0.04 -0.00 -0.04 6.97 6.88 1b8qA9 HIS 3 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1b8qA9 MET 4 H 0.04 0.05 0.11 -0.55 8.47 8.13 1b8qA9 MET 4 HA 0.02 0.16 0.84 -0.75 4.52 4.79 1b8qA9 MET 4 HB2 0.00 -0.13 0.21 -0.04 2.15 2.19 1b8qA9 MET 4 HB3 -0.00 0.13 0.01 -0.04 2.03 2.12 1b8qA9 MET 4 HG2 -0.00 0.08 -0.01 -0.04 2.63 2.66 1b8qA9 MET 4 HG3 -0.01 -0.09 -0.11 -0.04 2.56 2.30 1b8qA9 MET 4 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 1b8qA9 ILE 5 H 0.03 -0.05 0.12 -0.55 8.25 7.80 1b8qA9 ILE 5 HA 0.01 0.28 0.58 -0.75 4.18 4.30 1b8qA9 ILE 5 HB -0.00 0.01 0.14 -0.04 1.89 2.00 1b8qA9 ILE 5 HG12 -0.01 -0.03 0.11 -0.04 1.49 1.52 1b8qA9 ILE 5 HG13 -0.00 0.11 0.14 -0.04 1.21 1.42 1b8qA9 ILE 5 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1b8qA9 ILE 5 HD13 -0.03 0.03 0.03 -0.04 0.88 0.86 1b8qA9 GLU 6 H 0.01 0.23 0.15 -0.55 8.60 8.45 1b8qA9 GLU 6 HA 0.01 0.01 0.43 -0.75 4.29 3.99 1b8qA9 GLU 6 HB2 0.00 -0.04 -0.23 -0.04 2.09 1.78 1b8qA9 GLU 6 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.90 1b8qA9 GLU 6 HG2 -0.04 -0.05 0.17 -0.04 2.34 2.38 1b8qA9 GLU 6 HG3 -0.00 0.19 -0.16 -0.04 2.34 2.33 1b8qA9 PRO 7 HA 0.00 0.01 0.30 -0.51 4.44 4.24 1b8qA9 PRO 7 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 1b8qA9 PRO 7 HB3 -0.00 -0.03 0.15 -0.04 2.02 2.10 1b8qA9 PRO 7 HG2 -0.02 0.03 0.06 -0.04 2.03 2.05 1b8qA9 PRO 7 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1b8qA9 PRO 7 HD2 -0.02 0.10 0.10 -0.04 3.68 3.82 1b8qA9 PRO 7 HD3 -0.02 0.12 0.16 -0.04 3.65 3.86 1b8qA9 ASN 8 H 0.00 -0.02 0.11 -0.55 8.53 8.07 1b8qA9 ASN 8 HA 0.00 -0.11 0.40 -0.75 4.76 4.29 1b8qA9 ASN 8 HB2 0.02 0.38 -0.17 -0.04 2.88 3.07 1b8qA9 ASN 8 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 1b8qA9 ASN 8 HD21 0.01 0.16 0.01 -0.04 7.03 7.17 1b8qA9 ASN 8 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.68 1b8qA9 VAL 9 H 0.00 -0.05 0.09 -0.55 8.24 7.73 1b8qA9 VAL 9 HA 0.00 0.21 0.65 -0.75 4.13 4.24 1b8qA9 VAL 9 HB 0.00 -0.09 0.05 -0.04 2.12 2.03 1b8qA9 VAL 9 HG13 0.00 -0.03 0.01 -0.04 0.97 0.91 1b8qA9 VAL 9 HG23 0.00 0.03 -0.11 -0.04 0.95 0.83 1b8qA9 ILE 10 H -0.00 0.40 0.20 -0.55 8.25 8.30 1b8qA9 ILE 10 HA -0.01 0.03 0.64 -0.75 4.18 4.09 1b8qA9 ILE 10 HB -0.01 0.03 0.07 -0.04 1.89 1.95 1b8qA9 ILE 10 HG12 -0.04 0.42 0.10 -0.04 1.49 1.92 1b8qA9 ILE 10 HG13 -0.03 0.12 0.14 -0.04 1.21 1.40 1b8qA9 ILE 10 HG23 0.00 0.05 -0.06 -0.04 0.93 0.88 1b8qA9 ILE 10 HD13 -0.06 -0.07 0.04 -0.04 0.88 0.75 1b8qA9 SER 11 H -0.02 0.12 0.19 -0.55 8.46 8.20 1b8qA9 SER 11 HA 0.01 0.25 1.05 -0.75 4.49 5.05 1b8qA9 SER 11 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 1b8qA9 SER 11 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.89 1b8qA9 VAL 12 H 0.02 0.62 0.02 -0.55 8.24 8.35 1b8qA9 VAL 12 HA 0.02 0.25 0.85 -0.75 4.13 4.49 1b8qA9 VAL 12 HB 0.04 -0.14 0.01 -0.04 2.12 1.99 1b8qA9 VAL 12 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1b8qA9 VAL 12 HG23 0.03 0.02 -0.42 -0.04 0.95 0.53 1b8qA9 ARG 13 H 0.00 0.25 0.06 -0.55 8.46 8.22 1b8qA9 ARG 13 HA -0.03 0.23 0.92 -0.75 4.34 4.71 1b8qA9 ARG 13 HB2 -0.07 -0.02 0.13 -0.04 1.90 1.90 1b8qA9 ARG 13 HB3 -0.08 0.00 0.22 -0.04 1.80 1.90 1b8qA9 ARG 13 HG2 -0.48 -0.05 -0.07 -0.04 1.67 1.02 1b8qA9 ARG 13 HG3 -0.21 0.20 0.13 -0.04 1.67 1.74 1b8qA9 ARG 13 HD2 -0.34 -0.03 -0.01 -0.04 3.22 2.79 1b8qA9 ARG 13 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.04 1b8qA9 LEU 14 H 0.04 0.29 0.29 -0.55 8.37 8.44 1b8qA9 LEU 14 HA 0.15 0.25 0.88 -0.75 4.35 4.87 1b8qA9 LEU 14 HB2 0.15 -0.00 0.02 -0.04 1.64 1.76 1b8qA9 LEU 14 HB3 0.20 -0.01 0.09 -0.04 1.64 1.88 1b8qA9 LEU 14 HG 0.15 -0.06 -0.01 -0.04 1.64 1.68 1b8qA9 LEU 14 HD13 0.05 0.01 -0.28 -0.04 0.93 0.68 1b8qA9 LEU 14 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 1b8qA9 PHE 15 H 0.30 0.17 0.23 -0.55 8.34 8.48 1b8qA9 PHE 15 HA 0.20 0.23 1.05 -0.75 4.62 5.35 1b8qA9 PHE 15 HB2 0.13 0.10 0.02 -0.04 3.15 3.36 1b8qA9 PHE 15 HB3 0.05 -0.13 0.06 -0.04 3.06 3.00 1b8qA9 PHE 15 HD2 -0.28 -0.17 -0.06 -0.04 7.28 6.73 1b8qA9 PHE 15 HE2 -0.26 -0.10 -0.07 -0.04 7.38 6.91 1b8qA9 PHE 15 HZ -0.13 0.03 -0.30 -0.04 7.32 6.88 1b8qA9 LYS 16 H -0.06 0.62 0.18 -0.55 8.42 8.60 1b8qA9 LYS 16 HA 0.12 0.09 0.58 -0.75 4.32 4.36 1b8qA9 LYS 16 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 1b8qA9 LYS 16 HB3 0.06 -0.11 0.28 -0.04 1.79 1.98 1b8qA9 LYS 16 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.21 1b8qA9 LYS 16 HG3 -0.01 0.25 0.00 -0.04 1.46 1.66 1b8qA9 LYS 16 HD2 0.04 -0.24 0.04 -0.04 1.69 1.48 1b8qA9 LYS 16 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.51 1b8qA9 LYS 16 HE2 -0.00 0.21 0.05 -0.04 2.99 3.20 1b8qA9 LYS 16 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 1b8qA9 ARG 17 H 0.41 0.19 -0.86 -0.55 8.46 7.64 1b8qA9 ARG 17 HA 0.01 0.10 0.18 -0.75 4.34 3.88 1b8qA9 ARG 17 HB2 0.10 -0.12 -0.66 -0.04 1.90 1.18 1b8qA9 ARG 17 HB3 0.06 0.08 -0.02 -0.04 1.80 1.88 1b8qA9 ARG 17 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.59 1b8qA9 ARG 17 HG3 0.05 0.11 0.03 -0.04 1.67 1.81 1b8qA9 ARG 17 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 1b8qA9 ARG 17 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1b8qA9 LYS 18 H 0.43 0.01 -0.60 -0.55 8.42 7.70 1b8qA9 LYS 18 HA 0.20 -0.18 0.37 -0.75 4.32 3.95 1b8qA9 LYS 18 HB2 0.04 0.11 0.26 -0.04 1.87 2.25 1b8qA9 LYS 18 HB3 0.13 -0.10 0.17 -0.04 1.79 1.95 1b8qA9 LYS 18 HG2 -0.03 0.36 -0.71 -0.04 1.46 1.04 1b8qA9 LYS 18 HG3 -0.06 0.06 -0.10 -0.04 1.46 1.31 1b8qA9 LYS 18 HD2 -0.38 0.09 -0.10 -0.04 1.69 1.25 1b8qA9 LYS 18 HD3 -0.24 -0.12 -0.14 -0.04 1.68 1.13 1b8qA9 LYS 18 HE2 -0.54 -0.05 -0.10 -0.04 2.99 2.25 1b8qA9 LYS 18 HE3 -0.14 0.06 -0.28 -0.04 2.99 2.60 1b8qA9 VAL 19 H 0.09 0.32 -0.61 -0.55 8.24 7.49 1b8qA9 VAL 19 HA 0.03 0.07 0.40 -0.75 4.13 3.88 1b8qA9 VAL 19 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 1b8qA9 VAL 19 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 1b8qA9 VAL 19 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.79 1b8qA9 GLY 20 H 0.06 0.08 0.13 -0.55 8.43 8.15 1b8qA9 GLY 20 HA2 0.04 -0.08 0.41 -0.51 4.01 3.87 1b8qA9 GLY 20 HA3 0.01 0.13 0.40 -0.51 4.01 4.04 1b8qA9 GLY 21 H 0.07 0.18 -0.52 -0.55 8.43 7.63 1b8qA9 GLY 21 HA2 0.02 0.17 0.67 -0.51 4.01 4.36 1b8qA9 GLY 21 HA3 0.04 0.12 0.22 -0.51 4.01 3.88 1b8qA9 LEU 22 H 0.05 0.28 -0.03 -0.55 8.37 8.12 1b8qA9 LEU 22 HA 0.18 0.34 0.51 -0.75 4.35 4.62 1b8qA9 LEU 22 HB2 0.07 -0.00 0.06 -0.04 1.64 1.72 1b8qA9 LEU 22 HB3 0.36 -0.03 0.11 -0.04 1.64 2.03 1b8qA9 LEU 22 HG 0.11 0.04 -0.00 -0.04 1.64 1.75 1b8qA9 LEU 22 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1b8qA9 LEU 22 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 1b8qA9 GLY 23 H 0.12 0.11 -0.59 -0.55 8.43 7.53 1b8qA9 GLY 23 HA2 0.12 -0.08 0.44 -0.51 4.01 3.98 1b8qA9 GLY 23 HA3 0.19 -0.03 1.14 -0.51 4.01 4.80 1b8qA9 PHE 24 H 0.19 0.17 0.04 -0.55 8.34 8.19 1b8qA9 PHE 24 HA 0.03 0.09 0.81 -0.75 4.62 4.80 1b8qA9 PHE 24 HB2 0.03 0.04 -0.19 -0.04 3.15 2.98 1b8qA9 PHE 24 HB3 0.03 0.05 -0.31 -0.04 3.06 2.79 1b8qA9 PHE 24 HD2 0.04 -0.12 -0.31 -0.04 7.28 6.85 1b8qA9 PHE 24 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 1b8qA9 PHE 24 HZ 0.03 0.03 -0.10 -0.04 7.32 7.24 1b8qA9 LEU 25 H 0.10 0.66 0.27 -0.55 8.37 8.85 1b8qA9 LEU 25 HA -0.07 0.16 0.58 -0.75 4.35 4.27 1b8qA9 LEU 25 HB2 0.04 -0.19 0.04 -0.04 1.64 1.49 1b8qA9 LEU 25 HB3 0.02 0.08 0.16 -0.04 1.64 1.86 1b8qA9 LEU 25 HG 0.04 0.04 0.12 -0.04 1.64 1.80 1b8qA9 LEU 25 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1b8qA9 LEU 25 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 1b8qA9 VAL 26 H 0.01 0.29 0.23 -0.55 8.24 8.21 1b8qA9 VAL 26 HA 0.02 0.17 0.85 -0.75 4.13 4.42 1b8qA9 VAL 26 HB -0.01 0.09 -0.03 -0.04 2.12 2.13 1b8qA9 VAL 26 HG13 -0.16 -0.02 -0.40 -0.04 0.97 0.35 1b8qA9 VAL 26 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.83 1b8qA9 LYS 27 H -0.04 0.90 0.27 -0.55 8.42 8.99 1b8qA9 LYS 27 HA -0.16 0.12 0.89 -0.75 4.32 4.40 1b8qA9 LYS 27 HB2 -0.09 0.02 -0.06 -0.04 1.87 1.69 1b8qA9 LYS 27 HB3 -0.02 0.00 -0.15 -0.04 1.79 1.58 1b8qA9 LYS 27 HG2 -0.02 0.07 -0.12 -0.04 1.46 1.34 1b8qA9 LYS 27 HG3 -0.06 0.02 0.08 -0.04 1.46 1.45 1b8qA9 LYS 27 HD2 -0.00 -0.03 -0.13 -0.04 1.69 1.48 1b8qA9 LYS 27 HD3 -0.00 0.07 -0.16 -0.04 1.68 1.55 1b8qA9 LYS 27 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1b8qA9 LYS 27 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1b8qA9 GLU 28 H -1.53 0.16 0.04 -0.55 8.60 6.73 1b8qA9 GLU 28 HA -0.29 0.23 0.86 -0.75 4.29 4.33 1b8qA9 GLU 28 HB2 -0.53 -0.05 0.04 -0.04 2.09 1.51 1b8qA9 GLU 28 HB3 -0.74 -0.12 0.08 -0.04 1.99 1.17 1b8qA9 GLU 28 HG2 -0.13 0.18 -0.11 -0.04 2.34 2.24 1b8qA9 GLU 28 HG3 -0.03 -0.11 -0.16 -0.04 2.34 2.00 1b8qA9 ARG 29 H -0.16 0.39 0.06 -0.55 8.46 8.20 1b8qA9 ARG 29 HA -0.10 -0.07 0.36 -0.75 4.34 3.79 1b8qA9 ARG 29 HB2 -0.06 0.16 0.03 -0.04 1.90 1.99 1b8qA9 ARG 29 HB3 -0.05 -0.06 -0.08 -0.04 1.80 1.58 1b8qA9 ARG 29 HG2 -0.09 -0.06 0.00 -0.04 1.67 1.48 1b8qA9 ARG 29 HG3 -0.06 0.22 0.00 -0.04 1.67 1.80 1b8qA9 ARG 29 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1b8qA9 ARG 29 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.03 1b8qA9 VAL 30 H -0.03 0.12 0.24 -0.55 8.24 8.02 1b8qA9 VAL 30 HA 0.02 0.01 0.34 -0.75 4.13 3.75 1b8qA9 VAL 30 HB 0.02 0.01 0.06 -0.04 2.12 2.16 1b8qA9 VAL 30 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 1b8qA9 VAL 30 HG23 0.08 -0.00 0.13 -0.04 0.95 1.11 1b8qA9 SER 31 H -0.02 -0.04 -0.79 -0.55 8.46 7.06 1b8qA9 SER 31 HA -0.01 0.19 0.68 -0.75 4.49 4.59 1b8qA9 SER 31 HB2 0.00 -0.00 -0.23 -0.04 3.95 3.68 1b8qA9 SER 31 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 1b8qA9 LYS 32 H -0.02 0.50 0.08 -0.55 8.42 8.42 1b8qA9 LYS 32 HA -0.02 0.01 0.39 -0.75 4.32 3.95 1b8qA9 LYS 32 HB2 -0.03 -0.25 -0.42 -0.04 1.87 1.14 1b8qA9 LYS 32 HB3 -0.03 0.08 0.10 -0.04 1.79 1.90 1b8qA9 LYS 32 HG2 -0.01 0.05 0.35 -0.04 1.46 1.80 1b8qA9 LYS 32 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.36 1b8qA9 LYS 32 HD2 -0.02 0.00 0.07 -0.04 1.69 1.70 1b8qA9 LYS 32 HD3 -0.01 -0.01 0.11 -0.04 1.68 1.72 1b8qA9 LYS 32 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.99 1b8qA9 LYS 32 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1b8qA9 PRO 33 HA -0.02 -0.01 0.36 -0.51 4.44 4.27 1b8qA9 PRO 33 HB2 -0.03 0.07 0.05 -0.04 2.28 2.33 1b8qA9 PRO 33 HB3 -0.02 -0.00 0.18 -0.04 2.02 2.14 1b8qA9 PRO 33 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1b8qA9 PRO 33 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1b8qA9 PRO 33 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 1b8qA9 PRO 33 HD3 -0.02 0.08 0.21 -0.04 3.65 3.89 1b8qA9 PRO 34 HA -0.02 -0.01 0.56 -0.51 4.44 4.46 1b8qA9 PRO 34 HB2 -0.02 0.08 0.05 -0.04 2.28 2.35 1b8qA9 PRO 34 HB3 -0.01 -0.03 0.23 -0.04 2.02 2.17 1b8qA9 PRO 34 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1b8qA9 PRO 34 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.08 1b8qA9 PRO 34 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 1b8qA9 PRO 34 HD3 -0.02 0.08 0.21 -0.04 3.65 3.89 1b8qA9 VAL 35 H -0.03 0.27 0.45 -0.55 8.24 8.38 1b8qA9 VAL 35 HA -0.10 0.05 0.69 -0.75 4.13 4.01 1b8qA9 VAL 35 HB -0.06 0.02 0.21 -0.04 2.12 2.25 1b8qA9 VAL 35 HG13 0.01 -0.08 0.23 -0.04 0.97 1.08 1b8qA9 VAL 35 HG23 -0.09 -0.06 -0.27 -0.04 0.95 0.50 1b8qA9 ILE 36 H -0.07 0.27 0.20 -0.55 8.25 8.10 1b8qA9 ILE 36 HA 0.02 0.09 0.75 -0.75 4.18 4.29 1b8qA9 ILE 36 HB -0.02 0.12 -0.21 -0.04 1.89 1.73 1b8qA9 ILE 36 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 1b8qA9 ILE 36 HG13 0.02 -0.22 -0.06 -0.04 1.21 0.90 1b8qA9 ILE 36 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 1b8qA9 ILE 36 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1b8qA9 ILE 37 H 0.07 0.11 0.05 -0.55 8.25 7.93 1b8qA9 ILE 37 HA 0.12 0.31 0.75 -0.75 4.18 4.60 1b8qA9 ILE 37 HB 0.13 -0.21 0.07 -0.04 1.89 1.84 1b8qA9 ILE 37 HG12 0.51 0.08 -0.18 -0.04 1.49 1.86 1b8qA9 ILE 37 HG13 0.18 -0.08 -0.21 -0.04 1.21 1.06 1b8qA9 ILE 37 HG23 0.28 0.06 -0.26 -0.04 0.93 0.97 1b8qA9 ILE 37 HD13 0.05 0.01 -0.19 -0.04 0.88 0.70 1b8qA9 SER 38 H 0.09 0.30 -0.07 -0.55 8.46 8.23 1b8qA9 SER 38 HA 0.05 0.28 0.91 -0.75 4.49 4.96 1b8qA9 SER 38 HB2 0.04 -0.01 -0.11 -0.04 3.95 3.83 1b8qA9 SER 38 HB3 0.03 0.08 -0.05 -0.04 3.93 3.95 1b8qA9 ASP 39 H 0.10 0.01 0.09 -0.55 8.40 8.05 1b8qA9 ASP 39 HA 0.07 0.06 0.45 -0.75 4.63 4.45 1b8qA9 ASP 39 HB2 0.04 0.00 -0.52 -0.04 2.71 2.19 1b8qA9 ASP 39 HB3 0.05 0.03 -0.18 -0.04 2.70 2.55 1b8qA9 LEU 40 H 0.07 0.19 0.11 -0.55 8.37 8.19 1b8qA9 LEU 40 HA 0.17 0.02 0.79 -0.75 4.35 4.58 1b8qA9 LEU 40 HB2 0.05 0.06 0.18 -0.04 1.64 1.88 1b8qA9 LEU 40 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 1b8qA9 LEU 40 HG 0.06 -0.19 0.01 -0.04 1.64 1.48 1b8qA9 LEU 40 HD13 0.00 0.03 0.08 -0.04 0.93 1.00 1b8qA9 LEU 40 HD23 0.00 0.06 -0.10 -0.04 0.89 0.81 1b8qA9 ILE 41 H 0.13 0.04 -0.24 -0.55 8.25 7.63 1b8qA9 ILE 41 HA 0.05 0.17 0.43 -0.75 4.18 4.07 1b8qA9 ILE 41 HB 0.06 -0.08 -0.08 -0.04 1.89 1.75 1b8qA9 ILE 41 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 1b8qA9 ILE 41 HG13 0.03 0.07 -0.04 -0.04 1.21 1.24 1b8qA9 ILE 41 HG23 0.06 -0.06 -0.11 -0.04 0.93 0.78 1b8qA9 ILE 41 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1b8qA9 ARG 42 H 0.08 -0.14 0.08 -0.55 8.46 7.93 1b8qA9 ARG 42 HA 0.03 0.30 0.77 -0.75 4.34 4.68 1b8qA9 ARG 42 HB2 0.04 0.10 0.09 -0.04 1.90 2.09 1b8qA9 ARG 42 HB3 0.05 -0.38 0.26 -0.04 1.80 1.69 1b8qA9 ARG 42 HG2 0.02 -0.10 -0.14 -0.04 1.67 1.41 1b8qA9 ARG 42 HG3 0.02 0.13 -0.02 -0.04 1.67 1.76 1b8qA9 ARG 42 HD2 0.02 0.06 0.00 -0.04 3.22 3.26 1b8qA9 ARG 42 HD3 0.02 -0.07 0.00 -0.04 3.22 3.13 1b8qA9 GLY 43 H 0.05 -0.16 0.23 -0.55 8.43 8.01 1b8qA9 GLY 43 HA2 0.03 -0.03 0.29 -0.51 4.01 3.78 1b8qA9 GLY 43 HA3 0.02 0.36 0.82 -0.51 4.01 4.70 1b8qA9 GLY 44 H 0.04 -0.25 0.16 -0.55 8.43 7.83 1b8qA9 GLY 44 HA2 0.01 0.34 0.92 -0.51 4.01 4.77 1b8qA9 GLY 44 HA3 0.01 0.09 0.24 -0.51 4.01 3.83 1b8qA9 ALA 45 H 0.05 -0.17 0.20 -0.55 8.40 7.94 1b8qA9 ALA 45 HA 0.06 0.29 0.88 -0.75 4.34 4.82 1b8qA9 ALA 45 HB3 0.12 0.01 0.25 -0.04 1.41 1.75 1b8qA9 ALA 46 H 0.12 0.56 0.42 -0.55 8.40 8.96 1b8qA9 ALA 46 HA -0.04 0.12 0.42 -0.75 4.34 4.10 1b8qA9 ALA 46 HB3 -0.20 0.05 -0.03 -0.04 1.41 1.19 1b8qA9 GLU 47 H 0.00 -0.03 -0.03 -0.55 8.60 7.99 1b8qA9 GLU 47 HA -0.04 0.22 0.31 -0.75 4.29 4.02 1b8qA9 GLU 47 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1b8qA9 GLU 47 HB3 0.01 -0.18 -0.11 -0.04 1.99 1.67 1b8qA9 GLU 47 HG2 -0.00 0.13 -0.24 -0.04 2.34 2.19 1b8qA9 GLU 47 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 1b8qA9 GLN 48 H 0.01 -0.16 -0.83 -0.55 8.47 6.94 1b8qA9 GLN 48 HA -0.00 0.06 0.22 -0.75 4.36 3.89 1b8qA9 GLN 48 HB2 0.01 -0.09 -0.05 -0.04 2.15 1.98 1b8qA9 GLN 48 HB3 0.02 0.18 -0.10 -0.04 2.02 2.08 1b8qA9 GLN 48 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1b8qA9 GLN 48 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1b8qA9 GLN 48 HE21 0.00 0.00 0.05 -0.04 6.97 6.98 1b8qA9 GLN 48 HE22 -0.00 -0.05 0.06 -0.04 7.69 7.66 1b8qA9 SER 49 H -0.01 0.24 -0.48 -0.55 8.46 7.66 1b8qA9 SER 49 HA 0.00 0.04 0.40 -0.75 4.49 4.18 1b8qA9 SER 49 HB2 -0.00 0.02 0.20 -0.04 3.95 4.12 1b8qA9 SER 49 HB3 -0.04 -0.20 0.18 -0.04 3.93 3.82 1b8qA9 GLY 50 H -0.04 0.28 -0.16 -0.55 8.43 7.98 1b8qA9 GLY 50 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 1b8qA9 GLY 50 HA3 -0.01 0.23 0.76 -0.51 4.01 4.47 1b8qA9 LEU 51 H -0.04 0.06 -0.30 -0.55 8.37 7.55 1b8qA9 LEU 51 HA -0.01 0.27 0.61 -0.75 4.35 4.46 1b8qA9 LEU 51 HB2 -0.00 -0.02 -0.11 -0.04 1.64 1.47 1b8qA9 LEU 51 HB3 -0.00 0.08 -0.15 -0.04 1.64 1.53 1b8qA9 LEU 51 HG -0.05 -0.15 -0.05 -0.04 1.64 1.34 1b8qA9 LEU 51 HD13 -0.05 -0.02 -0.31 -0.04 0.93 0.52 1b8qA9 LEU 51 HD23 0.01 0.04 -0.06 -0.04 0.89 0.83 1b8qA9 ILE 52 H -0.12 0.06 -0.12 -0.55 8.25 7.52 1b8qA9 ILE 52 HA -0.24 0.14 0.51 -0.75 4.18 3.84 1b8qA9 ILE 52 HB -0.35 -0.06 -0.15 -0.04 1.89 1.29 1b8qA9 ILE 52 HG12 -0.69 -0.06 -0.06 -0.04 1.49 0.64 1b8qA9 ILE 52 HG13 -0.32 0.11 -0.11 -0.04 1.21 0.85 1b8qA9 ILE 52 HG23 -1.60 -0.02 -0.26 -0.04 0.93 -0.99 1b8qA9 ILE 52 HD13 -0.12 0.03 0.00 -0.04 0.88 0.76 1b8qA9 GLN 53 H -0.06 0.29 0.17 -0.55 8.47 8.32 1b8qA9 GLN 53 HA -0.02 0.14 0.80 -0.75 4.36 4.53 1b8qA9 GLN 53 HB2 0.02 0.10 -0.12 -0.04 2.15 2.10 1b8qA9 GLN 53 HB3 0.04 0.07 -0.16 -0.04 2.02 1.93 1b8qA9 GLN 53 HG2 -0.00 0.05 -0.09 -0.04 2.40 2.31 1b8qA9 GLN 53 HG3 0.00 -0.06 -0.00 -0.04 2.39 2.29 1b8qA9 GLN 53 HE21 -0.02 0.06 -0.37 -0.04 6.97 6.60 1b8qA9 GLN 53 HE22 -0.03 -0.06 -0.55 -0.04 7.69 7.00 1b8qA9 ALA 54 H 0.04 0.17 0.03 -0.55 8.40 8.09 1b8qA9 ALA 54 HA 0.09 -0.09 0.17 -0.75 4.34 3.76 1b8qA9 ALA 54 HB3 0.06 0.03 -0.26 -0.04 1.41 1.20 1b8qA9 GLY 55 H 0.07 0.12 -0.03 -0.55 8.43 8.05 1b8qA9 GLY 55 HA2 0.04 0.09 0.32 -0.51 4.01 3.96 1b8qA9 GLY 55 HA3 0.06 0.13 0.52 -0.51 4.01 4.20 1b8qA9 ASP 56 H 0.07 0.23 -0.45 -0.55 8.40 7.70 1b8qA9 ASP 56 HA 0.11 0.14 0.59 -0.75 4.63 4.72 1b8qA9 ASP 56 HB2 0.06 0.11 0.21 -0.04 2.71 3.04 1b8qA9 ASP 56 HB3 0.10 0.03 0.12 -0.04 2.70 2.90 1b8qA9 ILE 57 H 0.03 0.18 0.11 -0.55 8.25 8.03 1b8qA9 ILE 57 HA 0.00 0.11 0.53 -0.75 4.18 4.07 1b8qA9 ILE 57 HB -0.06 0.19 -0.17 -0.04 1.89 1.81 1b8qA9 ILE 57 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 1b8qA9 ILE 57 HG13 0.01 -0.09 -0.20 -0.04 1.21 0.89 1b8qA9 ILE 57 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 1b8qA9 ILE 57 HD13 -0.03 0.06 0.05 -0.04 0.88 0.91 1b8qA9 ILE 58 H 0.04 0.34 -0.04 -0.55 8.25 8.04 1b8qA9 ILE 58 HA 0.11 0.12 0.63 -0.75 4.18 4.29 1b8qA9 ILE 58 HB 0.33 -0.00 -0.22 -0.04 1.89 1.96 1b8qA9 ILE 58 HG12 0.25 -0.04 -0.21 -0.04 1.49 1.44 1b8qA9 ILE 58 HG13 0.10 0.06 -0.37 -0.04 1.21 0.95 1b8qA9 ILE 58 HG23 0.11 -0.00 -0.30 -0.04 0.93 0.70 1b8qA9 ILE 58 HD13 0.23 0.01 -0.17 -0.04 0.88 0.90 1b8qA9 LEU 59 H 0.04 0.21 0.09 -0.55 8.37 8.17 1b8qA9 LEU 59 HA 0.01 0.18 0.64 -0.75 4.35 4.43 1b8qA9 LEU 59 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1b8qA9 LEU 59 HB3 0.02 0.27 0.27 -0.04 1.64 2.16 1b8qA9 LEU 59 HG 0.01 -0.06 -0.25 -0.04 1.64 1.30 1b8qA9 LEU 59 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 1b8qA9 LEU 59 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1b8qA9 ALA 60 H 0.04 0.47 0.27 -0.55 8.40 8.62 1b8qA9 ALA 60 HA 0.03 0.24 1.00 -0.75 4.34 4.86 1b8qA9 ALA 60 HB3 0.02 -0.03 -0.16 -0.04 1.41 1.20 1b8qA9 VAL 61 H 0.03 0.42 0.23 -0.55 8.24 8.37 1b8qA9 VAL 61 HA 0.05 0.09 0.90 -0.75 4.13 4.42 1b8qA9 VAL 61 HB 0.01 0.07 -0.02 -0.04 2.12 2.15 1b8qA9 VAL 61 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.88 1b8qA9 VAL 61 HG23 0.03 0.00 -0.36 -0.04 0.95 0.59 1b8qA9 ASN 62 H 0.03 0.07 -0.19 -0.55 8.53 7.89 1b8qA9 ASN 62 HA 0.01 -0.19 0.36 -0.75 4.76 4.19 1b8qA9 ASN 62 HB2 -0.00 0.12 0.19 -0.04 2.88 3.14 1b8qA9 ASN 62 HB3 -0.00 0.00 0.15 -0.04 2.79 2.90 1b8qA9 ASN 62 HD21 0.01 0.32 -0.31 -0.04 7.03 7.01 1b8qA9 ASN 62 HD22 -0.00 -0.03 -0.23 -0.04 7.74 7.44 1b8qA9 ASP 63 H 0.02 0.08 -0.65 -0.55 8.40 7.30 1b8qA9 ASP 63 HA 0.01 -0.02 0.11 -0.75 4.63 3.98 1b8qA9 ASP 63 HB2 0.00 -0.05 -0.24 -0.04 2.71 2.38 1b8qA9 ASP 63 HB3 0.00 0.20 0.29 -0.04 2.70 3.15 1b8qA9 ARG 64 H 0.01 0.48 -0.19 -0.55 8.46 8.21 1b8qA9 ARG 64 HA 0.01 0.22 0.75 -0.75 4.34 4.56 1b8qA9 ARG 64 HB2 0.02 -0.00 0.21 -0.04 1.90 2.09 1b8qA9 ARG 64 HB3 0.02 -0.09 -0.03 -0.04 1.80 1.66 1b8qA9 ARG 64 HG2 0.00 -0.05 -0.10 -0.04 1.67 1.48 1b8qA9 ARG 64 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.53 1b8qA9 ARG 64 HD2 0.01 0.01 -0.78 -0.04 3.22 2.42 1b8qA9 ARG 64 HD3 0.00 0.08 -0.29 -0.04 3.22 2.97 1b8qA9 PRO 65 HA 0.01 0.06 0.29 -0.51 4.44 4.30 1b8qA9 PRO 65 HB2 0.01 -0.09 0.18 -0.04 2.28 2.34 1b8qA9 PRO 65 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1b8qA9 PRO 65 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 1b8qA9 PRO 65 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1b8qA9 PRO 65 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 1b8qA9 PRO 65 HD3 0.01 0.30 0.07 -0.04 3.65 3.99 1b8qA9 LEU 66 H 0.02 0.43 0.44 -0.55 8.37 8.71 1b8qA9 LEU 66 HA 0.04 0.02 0.56 -0.75 4.35 4.22 1b8qA9 LEU 66 HB2 0.03 0.16 0.32 -0.04 1.64 2.11 1b8qA9 LEU 66 HB3 0.03 -0.04 0.24 -0.04 1.64 1.83 1b8qA9 LEU 66 HG 0.06 -0.04 -0.16 -0.04 1.64 1.46 1b8qA9 LEU 66 HD13 0.05 0.01 -0.04 -0.04 0.93 0.90 1b8qA9 LEU 66 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 1b8qA9 VAL 67 H 0.01 0.30 -0.20 -0.55 8.24 7.80 1b8qA9 VAL 67 HA -0.01 0.13 1.04 -0.75 4.13 4.53 1b8qA9 VAL 67 HB -0.01 0.07 -0.05 -0.04 2.12 2.10 1b8qA9 VAL 67 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.87 1b8qA9 VAL 67 HG23 0.00 0.01 -0.06 -0.04 0.95 0.85 1b8qA9 ASP 68 H 0.01 0.05 0.12 -0.55 8.40 8.03 1b8qA9 ASP 68 HA -0.00 0.36 0.83 -0.75 4.63 5.06 1b8qA9 ASP 68 HB2 0.00 -0.05 0.05 -0.04 2.71 2.66 1b8qA9 ASP 68 HB3 0.00 0.01 0.19 -0.04 2.70 2.85 1b8qA9 LEU 69 H 0.02 0.01 -0.00 -0.55 8.37 7.85 1b8qA9 LEU 69 HA 0.02 0.25 0.89 -0.75 4.35 4.75 1b8qA9 LEU 69 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 1b8qA9 LEU 69 HB3 0.02 0.10 0.12 -0.04 1.64 1.84 1b8qA9 LEU 69 HG 0.05 -0.07 -0.56 -0.04 1.64 1.02 1b8qA9 LEU 69 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1b8qA9 LEU 69 HD23 0.03 -0.00 -0.21 -0.04 0.89 0.67 1b8qA9 SER 70 H 0.03 0.17 0.11 -0.55 8.46 8.21 1b8qA9 SER 70 HA 0.05 0.16 0.48 -0.75 4.49 4.43 1b8qA9 SER 70 HB2 0.02 -0.24 0.13 -0.04 3.95 3.82 1b8qA9 SER 70 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 1b8qA9 TYR 71 H 0.15 0.37 0.26 -0.55 8.29 8.53 1b8qA9 TYR 71 HA -0.01 0.07 0.29 -0.75 4.56 4.16 1b8qA9 TYR 71 HB2 -0.01 0.22 0.10 -0.04 3.06 3.33 1b8qA9 TYR 71 HB3 -0.01 -0.09 0.17 -0.04 2.98 3.01 1b8qA9 TYR 71 HD2 -0.01 -0.00 0.05 -0.04 7.15 7.14 1b8qA9 TYR 71 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1b8qA9 ASP 72 H 0.01 0.15 -0.11 -0.55 8.40 7.90 1b8qA9 ASP 72 HA -0.30 0.10 0.39 -0.75 4.63 4.07 1b8qA9 ASP 72 HB2 -0.08 0.03 0.10 -0.04 2.71 2.71 1b8qA9 ASP 72 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1b8qA9 SER 73 H -0.02 0.08 -0.45 -0.55 8.46 7.53 1b8qA9 SER 73 HA -0.03 0.10 0.50 -0.75 4.49 4.30 1b8qA9 SER 73 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 1b8qA9 SER 73 HB3 0.01 0.09 0.18 -0.04 3.93 4.17 1b8qA9 ALA 74 H 0.01 0.87 -0.01 -0.55 8.40 8.73 1b8qA9 ALA 74 HA 0.01 0.04 0.34 -0.75 4.34 3.97 1b8qA9 ALA 74 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 1b8qA9 LEU 75 H -0.09 0.67 -0.13 -0.55 8.37 8.27 1b8qA9 LEU 75 HA -0.05 0.03 0.39 -0.75 4.35 3.95 1b8qA9 LEU 75 HB2 -0.24 0.08 0.09 -0.04 1.64 1.52 1b8qA9 LEU 75 HB3 -0.15 -0.01 0.03 -0.04 1.64 1.46 1b8qA9 LEU 75 HG -0.46 0.21 0.03 -0.04 1.64 1.38 1b8qA9 LEU 75 HD13 -0.63 -0.02 -0.04 -0.04 0.93 0.21 1b8qA9 LEU 75 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.82 1b8qA9 GLU 76 H -0.07 0.27 -0.53 -0.55 8.60 7.72 1b8qA9 GLU 76 HA -0.05 0.05 0.54 -0.75 4.29 4.08 1b8qA9 GLU 76 HB2 -0.05 -0.00 0.13 -0.04 2.09 2.13 1b8qA9 GLU 76 HB3 -0.04 0.08 0.31 -0.04 1.99 2.30 1b8qA9 GLU 76 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.23 1b8qA9 GLU 76 HG3 -0.02 0.03 -0.21 -0.04 2.34 2.10 1b8qA9 VAL 77 H -0.02 0.69 -0.01 -0.55 8.24 8.35 1b8qA9 VAL 77 HA -0.01 0.02 0.40 -0.75 4.13 3.78 1b8qA9 VAL 77 HB -0.01 0.09 0.10 -0.04 2.12 2.26 1b8qA9 VAL 77 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.92 1b8qA9 VAL 77 HG23 -0.01 -0.04 0.00 -0.04 0.95 0.87 1b8qA9 LEU 78 H -0.02 0.35 -0.41 -0.55 8.37 7.74 1b8qA9 LEU 78 HA -0.01 0.12 0.62 -0.75 4.35 4.33 1b8qA9 LEU 78 HB2 -0.01 -0.09 0.01 -0.04 1.64 1.50 1b8qA9 LEU 78 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.58 1b8qA9 LEU 78 HG -0.03 0.08 0.17 -0.04 1.64 1.81 1b8qA9 LEU 78 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1b8qA9 LEU 78 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.65 1b8qA9 ARG 79 H -0.03 0.22 -0.33 -0.55 8.46 7.76 1b8qA9 ARG 79 HA -0.02 0.01 0.45 -0.75 4.34 4.02 1b8qA9 ARG 79 HB2 -0.04 0.09 0.36 -0.04 1.90 2.27 1b8qA9 ARG 79 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.70 1b8qA9 ARG 79 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.54 1b8qA9 ARG 79 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 1b8qA9 ARG 79 HD2 -0.05 0.09 0.04 -0.04 3.22 3.25 1b8qA9 ARG 79 HD3 -0.06 -0.08 -0.16 -0.04 3.22 2.87 1b8qA9 GLY 80 H -0.02 0.41 -0.27 -0.55 8.43 8.00 1b8qA9 GLY 80 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1b8qA9 GLY 80 HA3 -0.01 0.01 0.23 -0.51 4.01 3.73 1b8qA9 ILE 81 H -0.01 0.23 -0.87 -0.55 8.25 7.04 1b8qA9 ILE 81 HA -0.01 -0.12 0.38 -0.75 4.18 3.67 1b8qA9 ILE 81 HB -0.01 0.09 0.20 -0.04 1.89 2.13 1b8qA9 ILE 81 HG12 -0.02 -0.06 0.07 -0.04 1.49 1.44 1b8qA9 ILE 81 HG13 -0.01 0.04 0.12 -0.04 1.21 1.32 1b8qA9 ILE 81 HG23 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1b8qA9 ILE 81 HD13 -0.01 -0.06 0.08 -0.04 0.88 0.84 1b8qA9 ALA 82 H -0.01 0.02 0.26 -0.55 8.40 8.12 1b8qA9 ALA 82 HA 0.00 0.09 0.33 -0.75 4.34 4.00 1b8qA9 ALA 82 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 1b8qA9 SER 83 H 0.01 0.08 0.11 -0.55 8.46 8.12 1b8qA9 SER 83 HA 0.06 0.09 0.68 -0.75 4.49 4.56 1b8qA9 SER 83 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 1b8qA9 SER 83 HB3 0.06 0.10 0.13 -0.04 3.93 4.19 1b8qA9 GLU 84 H 0.15 0.10 0.19 -0.55 8.60 8.50 1b8qA9 GLU 84 HA 0.30 -0.01 0.34 -0.75 4.29 4.17 1b8qA9 GLU 84 HB2 0.05 0.13 -0.12 -0.04 2.09 2.11 1b8qA9 GLU 84 HB3 0.09 0.01 0.20 -0.04 1.99 2.25 1b8qA9 GLU 84 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 1b8qA9 GLU 84 HG3 0.04 0.04 -0.03 -0.04 2.34 2.34 1b8qA9 THR 85 H -0.01 -0.08 -0.55 -0.55 8.28 7.10 1b8qA9 THR 85 HA -0.25 0.20 0.92 -0.75 4.39 4.52 1b8qA9 THR 85 HB -0.08 0.09 -0.13 -0.04 4.32 4.16 1b8qA9 THR 85 HG23 -0.07 -0.11 -0.31 -0.04 1.22 0.69 1b8qA9 HIS 86 H -0.24 0.17 0.15 -0.55 8.41 7.95 1b8qA9 HIS 86 HA -0.75 0.03 0.89 -0.75 4.63 4.06 1b8qA9 HIS 86 HB2 -0.19 -0.01 0.10 -0.04 3.26 3.12 1b8qA9 HIS 86 HB3 -0.13 0.07 0.06 -0.04 3.20 3.16 1b8qA9 HIS 86 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1b8qA9 HIS 86 HE1 0.29 -0.00 -0.11 -0.04 7.75 7.88 1b8qA9 VAL 87 H 0.06 0.71 0.43 -0.55 8.24 8.89 1b8qA9 VAL 87 HA -0.01 0.18 0.75 -0.75 4.13 4.30 1b8qA9 VAL 87 HB 0.01 0.01 -0.37 -0.04 2.12 1.72 1b8qA9 VAL 87 HG13 0.09 -0.06 -0.21 -0.04 0.97 0.75 1b8qA9 VAL 87 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 1b8qA9 VAL 88 H 0.01 0.14 0.14 -0.55 8.24 7.97 1b8qA9 VAL 88 HA -0.00 0.20 0.90 -0.75 4.13 4.47 1b8qA9 VAL 88 HB -0.00 -0.01 0.10 -0.04 2.12 2.16 1b8qA9 VAL 88 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1b8qA9 VAL 88 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.62 1b8qA9 LEU 89 H 0.04 0.89 0.26 -0.55 8.37 9.01 1b8qA9 LEU 89 HA 0.05 -0.04 0.66 -0.75 4.35 4.26 1b8qA9 LEU 89 HB2 0.07 0.08 0.21 -0.04 1.64 1.95 1b8qA9 LEU 89 HB3 0.09 0.08 0.19 -0.04 1.64 1.95 1b8qA9 LEU 89 HG 0.11 -0.17 0.14 -0.04 1.64 1.68 1b8qA9 LEU 89 HD13 0.12 -0.03 0.00 -0.04 0.93 0.97 1b8qA9 LEU 89 HD23 0.30 0.00 -0.04 -0.04 0.89 1.11 1b8qA9 ILE 90 H 0.05 0.65 0.32 -0.55 8.25 8.71 1b8qA9 ILE 90 HA 0.02 0.34 1.01 -0.75 4.18 4.80 1b8qA9 ILE 90 HB 0.02 -0.18 0.04 -0.04 1.89 1.72 1b8qA9 ILE 90 HG12 0.01 -0.14 -0.63 -0.04 1.49 0.69 1b8qA9 ILE 90 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.98 1b8qA9 ILE 90 HG23 0.01 0.04 -0.18 -0.04 0.93 0.76 1b8qA9 ILE 90 HD13 0.00 0.12 -0.11 -0.04 0.88 0.85 1b8qA9 LEU 91 H 0.01 0.86 0.23 -0.55 8.37 8.93 1b8qA9 LEU 91 HA 0.01 -0.00 0.88 -0.75 4.35 4.48 1b8qA9 LEU 91 HB2 0.01 0.18 -0.03 -0.04 1.64 1.75 1b8qA9 LEU 91 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1b8qA9 LEU 91 HG 0.03 -0.16 -0.47 -0.04 1.64 0.99 1b8qA9 LEU 91 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1b8qA9 LEU 91 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 1b8qA9 ARG 92 H -0.00 0.01 0.14 -0.55 8.46 8.06 1b8qA9 ARG 92 HA -0.00 0.11 0.57 -0.75 4.34 4.26 1b8qA9 ARG 92 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.90 1b8qA9 ARG 92 HB3 -0.01 0.08 0.14 -0.04 1.80 1.97 1b8qA9 ARG 92 HG2 -0.02 0.03 0.06 -0.04 1.67 1.69 1b8qA9 ARG 92 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 1b8qA9 ARG 92 HD2 -0.01 -0.16 0.07 -0.04 3.22 3.08 1b8qA9 ARG 92 HD3 -0.02 0.03 0.03 -0.04 3.22 3.21 1b8qA9 GLY 93 H 0.00 0.20 0.24 -0.55 8.43 8.32 1b8qA9 GLY 93 HA2 0.00 0.05 0.41 -0.51 4.01 3.97 1b8qA9 GLY 93 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 1b8qA9 PRO 94 HA 0.00 0.01 0.29 -0.51 4.44 4.24 1b8qA9 PRO 94 HB2 0.01 -0.00 -0.07 -0.04 2.28 2.18 1b8qA9 PRO 94 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 1b8qA9 PRO 94 HG2 -0.06 -0.06 0.02 -0.04 2.03 1.89 1b8qA9 PRO 94 HG3 -0.03 0.11 0.07 -0.04 2.03 2.14 1b8qA9 PRO 94 HD2 0.01 0.01 0.13 -0.04 3.68 3.78 1b8qA9 PRO 94 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 1b8qA9 GLU 95 H 0.06 0.14 0.10 -0.55 8.60 8.35 1b8qA9 GLU 95 HA 0.06 0.22 0.81 -0.75 4.29 4.62 1b8qA9 GLU 95 HB2 0.03 -0.10 -0.04 -0.04 2.09 1.94 1b8qA9 GLU 95 HB3 0.02 0.08 -0.32 -0.04 1.99 1.73 1b8qA9 GLU 95 HG2 0.03 0.01 0.02 -0.04 2.34 2.35 1b8qA9 GLU 95 HG3 0.05 0.00 -0.21 -0.04 2.34 2.15 1b8qA9 GLY 96 H 0.04 0.16 0.07 -0.55 8.43 8.15 1b8qA9 GLY 96 HA2 -0.06 -0.03 0.27 -0.51 4.01 3.68 1b8qA9 GLY 96 HA3 0.02 0.13 0.42 -0.51 4.01 4.07 1b8qA9 PHE 97 H 0.14 0.18 -0.43 -0.55 8.34 7.68 1b8qA9 PHE 97 HA -0.01 0.21 0.31 -0.75 4.62 4.37 1b8qA9 PHE 97 HB2 -0.01 0.01 -0.42 -0.04 3.15 2.70 1b8qA9 PHE 97 HB3 -0.01 -0.16 -0.50 -0.04 3.06 2.35 1b8qA9 PHE 97 HD2 -0.00 0.06 -0.59 -0.04 7.28 6.70 1b8qA9 PHE 97 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1b8qA9 PHE 97 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.20 1b8qA9 THR 98 H 0.07 0.90 0.21 -0.55 8.28 8.91 1b8qA9 THR 98 HA -0.02 0.12 0.68 -0.75 4.39 4.41 1b8qA9 THR 98 HB -0.14 0.01 0.02 -0.04 4.32 4.16 1b8qA9 THR 98 HG23 -0.04 0.06 0.00 -0.04 1.22 1.20 1b8qA9 THR 99 H -0.01 0.27 0.07 -0.55 8.28 8.05 1b8qA9 THR 99 HA 0.03 0.13 0.04 -0.75 4.39 3.84 1b8qA9 THR 99 HB 0.02 -0.01 -0.07 -0.04 4.32 4.22 1b8qA9 THR 99 HG23 0.00 0.07 0.15 -0.04 1.22 1.40 1b8qA9 HIS 100 H 0.08 0.68 0.11 -0.55 8.41 8.73 1b8qA9 HIS 100 HA 0.01 0.04 0.36 -0.75 4.63 4.28 1b8qA9 HIS 100 HB2 0.02 0.10 0.20 -0.04 3.26 3.54 1b8qA9 HIS 100 HB3 0.01 0.00 0.14 -0.04 3.20 3.31 1b8qA9 HIS 100 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1b8qA9 HIS 100 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1b8qA9 LEU 101 H 0.14 0.15 -0.04 -0.55 8.37 8.08 1b8qA9 LEU 101 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 1b8qA9 LEU 101 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.53 1b8qA9 LEU 101 HB3 0.05 0.24 -0.02 -0.04 1.64 1.87 1b8qA9 LEU 101 HG 0.03 -0.01 0.08 -0.04 1.64 1.71 1b8qA9 LEU 101 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1b8qA9 LEU 101 HD23 0.09 -0.05 -0.19 -0.04 0.89 0.71 1b8qA9 GLU 102 H 0.03 0.13 0.27 -0.55 8.60 8.49 1b8qA9 GLU 102 HA 0.01 0.04 0.37 -0.75 4.29 3.95 1b8qA9 GLU 102 HB2 0.02 0.01 -0.37 -0.04 2.09 1.71 1b8qA9 GLU 102 HB3 0.01 0.04 -0.04 -0.04 1.99 1.96 1b8qA9 GLU 102 HG2 -0.00 -0.06 0.10 -0.04 2.34 2.33 1b8qA9 GLU 102 HG3 -0.00 -0.07 0.21 -0.04 2.34 2.43 1b8qA9 THR 103 H -0.00 -0.01 0.16 -0.55 8.28 7.88 1b8qA9 THR 103 HA -0.01 -0.09 0.37 -0.75 4.39 3.91 1b8qA9 THR 103 HB 0.01 0.13 -0.44 -0.04 4.32 3.98 1b8qA9 THR 103 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1b8qA9 THR 104 H -0.02 0.04 0.07 -0.55 8.28 7.81 1b8qA9 THR 104 HA -0.04 0.20 0.76 -0.75 4.39 4.56 1b8qA9 THR 104 HB -0.30 -0.08 0.17 -0.04 4.32 4.07 1b8qA9 THR 104 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 1b8qA9 PHE 105 H -0.53 0.20 0.12 -0.55 8.34 7.58 1b8qA9 PHE 105 HA -0.01 0.25 0.83 -0.75 4.62 4.93 1b8qA9 PHE 105 HB2 -0.00 -0.12 0.06 -0.04 3.15 3.04 1b8qA9 PHE 105 HB3 -0.01 -0.03 -0.19 -0.04 3.06 2.79 1b8qA9 PHE 105 HD2 -0.00 -0.13 -0.26 -0.04 7.28 6.85 1b8qA9 PHE 105 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1b8qA9 PHE 105 HZ -0.00 0.09 -0.03 -0.04 7.32 7.34 1b8qA9 THR 106 H 0.22 0.22 0.21 -0.55 8.28 8.37 1b8qA9 THR 106 HA 0.18 0.03 0.49 -0.75 4.39 4.34 1b8qA9 THR 106 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 1b8qA9 THR 106 HG23 -0.03 0.03 0.12 -0.04 1.22 1.30 1b8qA9 GLY 107 H 0.08 0.16 0.17 -0.55 8.43 8.29 1b8qA9 GLY 107 HA2 0.03 0.07 0.36 -0.51 4.01 3.97 1b8qA9 GLY 107 HA3 0.04 0.21 0.59 -0.51 4.01 4.33 1b8qA9 ASP 108 H 0.05 0.04 0.07 -0.55 8.40 8.02 1b8qA9 ASP 108 HA -0.00 0.03 0.26 -0.75 4.63 4.16 1b8qA9 ASP 108 HB2 0.00 -0.05 -0.38 -0.04 2.71 2.25 1b8qA9 ASP 108 HB3 -0.01 0.12 0.21 -0.04 2.70 2.98 1b8qA9 GLY 109 H 0.07 -0.13 -0.42 -0.55 8.43 7.40 1b8qA9 GLY 109 HA2 -0.08 -0.15 0.18 -0.51 4.01 3.44 1b8qA9 GLY 109 HA3 -0.29 0.13 0.32 -0.51 4.01 3.66 1b8qA9 THR 110 H 0.06 0.08 -0.15 -0.55 8.28 7.72 1b8qA9 THR 110 HA 0.00 0.18 0.58 -0.75 4.39 4.40 1b8qA9 THR 110 HB 0.02 0.08 -0.00 -0.04 4.32 4.38 1b8qA9 THR 110 HG23 0.03 0.04 0.03 -0.04 1.22 1.28 1b8qA9 PRO 111 HA 0.02 0.12 0.49 -0.51 4.44 4.55 1b8qA9 PRO 111 HB2 0.07 0.46 0.10 -0.04 2.28 2.88 1b8qA9 PRO 111 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 1b8qA9 PRO 111 HG2 0.08 -0.07 0.10 -0.04 2.03 2.09 1b8qA9 PRO 111 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1b8qA9 PRO 111 HD2 0.18 -0.25 0.25 -0.04 3.68 3.83 1b8qA9 PRO 111 HD3 0.08 0.24 0.32 -0.04 3.65 4.25 1b8qA9 LYS 112 H 0.18 -0.18 -0.19 -0.55 8.42 7.67 1b8qA9 LYS 112 HA 0.13 -0.15 0.13 -0.75 4.32 3.67 1b8qA9 LYS 112 HB2 0.01 0.03 -0.49 -0.04 1.87 1.38 1b8qA9 LYS 112 HB3 0.03 0.44 0.12 -0.04 1.79 2.35 1b8qA9 LYS 112 HG2 0.00 0.09 -0.10 -0.04 1.46 1.41 1b8qA9 LYS 112 HG3 0.04 -0.29 -0.11 -0.04 1.46 1.06 1b8qA9 LYS 112 HD2 -0.04 -0.07 -0.06 -0.04 1.69 1.48 1b8qA9 LYS 112 HD3 -0.10 -0.05 -0.06 -0.04 1.68 1.42 1b8qA9 LYS 112 HE2 -0.04 0.10 -0.09 -0.04 2.99 2.91 1b8qA9 LYS 112 HE3 -0.04 -0.13 -0.01 -0.04 2.99 2.77 1b8qA9 THR 113 H 0.29 0.04 -0.06 -0.55 8.28 8.00 1b8qA9 THR 113 HA 0.09 0.13 0.29 -0.75 4.39 4.14 1b8qA9 THR 113 HB 0.10 -0.02 0.09 -0.04 4.32 4.44 1b8qA9 THR 113 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1b8qA9 ILE 114 H 0.06 -0.06 -0.56 -0.55 8.25 7.14 1b8qA9 ILE 114 HA 0.03 -0.11 0.76 -0.75 4.18 4.11 1b8qA9 ILE 114 HB 0.02 -0.12 -0.01 -0.04 1.89 1.74 1b8qA9 ILE 114 HG12 0.03 -0.02 0.10 -0.04 1.49 1.56 1b8qA9 ILE 114 HG13 0.02 -0.09 0.02 -0.04 1.21 1.11 1b8qA9 ILE 114 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 1b8qA9 ILE 114 HD13 0.02 0.01 -0.27 -0.04 0.88 0.59 1b8qA9 ARG 115 H 0.03 0.39 0.07 -0.55 8.46 8.40 1b8qA9 ARG 115 HA 0.02 0.04 0.67 -0.75 4.34 4.32 1b8qA9 ARG 115 HB2 0.03 0.46 -0.34 -0.04 1.90 2.01 1b8qA9 ARG 115 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 1b8qA9 ARG 115 HG2 -0.01 -0.22 -0.09 -0.04 1.67 1.32 1b8qA9 ARG 115 HG3 0.00 0.25 0.13 -0.04 1.67 2.01 1b8qA9 ARG 115 HD2 0.01 -0.06 0.00 -0.04 3.22 3.14 1b8qA9 ARG 115 HD3 -0.00 -0.09 -0.06 -0.04 3.22 3.03 1b8qA9 VAL 116 H 0.03 0.18 -0.27 -0.55 8.24 7.64 1b8qA9 VAL 116 HA 0.03 0.17 0.51 -0.75 4.13 4.09 1b8qA9 VAL 116 HB 0.14 -0.21 0.16 -0.04 2.12 2.16 1b8qA9 VAL 116 HG13 0.07 0.03 0.00 -0.04 0.97 1.03 1b8qA9 VAL 116 HG23 0.05 0.12 -0.58 -0.04 0.95 0.50 1b8qA9 THR 117 H 0.00 0.17 -0.07 -0.55 8.28 7.83 1b8qA9 THR 117 HA 0.09 0.10 -0.11 -0.75 4.39 3.71 1b8qA9 THR 117 HB -0.23 0.02 -0.19 -0.04 4.32 3.88 1b8qA9 THR 117 HG23 0.03 0.02 -0.30 -0.04 1.22 0.94 1b8qA9 GLN 118 H 0.17 0.29 0.09 -0.55 8.47 8.48 1b8qA9 GLN 118 HA 0.27 0.23 0.91 -0.75 4.36 5.02 1b8qA9 GLN 118 HB2 0.10 0.05 0.04 -0.04 2.15 2.29 1b8qA9 GLN 118 HB3 0.13 0.01 -0.06 -0.04 2.02 2.07 1b8qA9 GLN 118 HG2 0.12 0.15 0.15 -0.04 2.40 2.78 1b8qA9 GLN 118 HG3 0.06 -0.31 0.26 -0.04 2.39 2.36 1b8qA9 GLN 118 HE21 0.01 0.12 -0.21 -0.04 6.97 6.85 1b8qA9 GLN 118 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 1b8qA9 PRO 119 HA -0.97 0.17 0.41 -0.51 4.44 3.54 1b8qA9 PRO 119 HB2 -0.11 0.02 0.01 -0.04 2.28 2.16 1b8qA9 PRO 119 HB3 -0.31 0.08 0.02 -0.04 2.02 1.77 1b8qA9 PRO 119 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 1b8qA9 PRO 119 HG3 0.10 0.05 0.07 -0.04 2.03 2.21 1b8qA9 PRO 119 HD2 0.13 0.08 0.20 -0.04 3.68 4.05 1b8qA9 PRO 119 HD3 0.52 0.19 0.15 -0.04 3.65 4.46 1b8qA9 LEU 120 H -0.35 0.23 0.03 -0.55 8.37 7.73 1b8qA9 LEU 120 HA -0.08 0.15 0.68 -0.75 4.35 4.35 1b8qA9 LEU 120 HB2 -0.10 -0.07 0.03 -0.04 1.64 1.46 1b8qA9 LEU 120 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.53 1b8qA9 LEU 120 HG -0.18 0.11 -0.55 -0.04 1.64 0.98 1b8qA9 LEU 120 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.74 1b8qA9 LEU 120 HD23 -0.04 0.07 -0.29 -0.04 0.89 0.59 1b8qA9 GLY 121 H -0.15 0.02 -0.03 -0.55 8.43 7.73 1b8qA9 GLY 121 HA2 -0.07 0.23 0.84 -0.51 4.01 4.50 1b8qA9 GLY 121 HA3 -0.07 0.01 0.35 -0.51 4.01 3.79 1b8qA9 PRO 122 HA -0.06 0.19 0.60 -0.51 4.44 4.66 1b8qA9 PRO 122 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 1b8qA9 PRO 122 HB3 -0.03 0.05 0.07 -0.04 2.02 2.06 1b8qA9 PRO 122 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1b8qA9 PRO 122 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 1b8qA9 PRO 122 HD2 -0.06 0.07 0.21 -0.04 3.68 3.87 1b8qA9 PRO 122 HD3 -0.05 0.10 0.22 -0.04 3.65 3.88 1b8qA9 PRO 123 HA -0.06 0.12 0.44 -0.51 4.44 4.43 1b8qA9 PRO 123 HB2 0.03 0.02 0.24 -0.04 2.28 2.53 1b8qA9 PRO 123 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1b8qA9 PRO 123 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1b8qA9 PRO 123 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1b8qA9 PRO 123 HD2 -0.03 0.06 0.13 -0.04 3.68 3.80 1b8qA9 PRO 123 HD3 -0.05 0.22 0.22 -0.04 3.65 4.00 1b8qA9 THR 124 H -0.03 0.55 -0.42 -0.55 8.28 7.83 1b8qA9 THR 124 HA 0.00 0.14 0.69 -0.75 4.39 4.46 1b8qA9 THR 124 HB -0.01 -0.02 0.12 -0.04 4.32 4.36 1b8qA9 THR 124 HG23 -0.00 0.00 0.00 -0.04 1.22 1.18 1b8qA9 LYS 125 H 0.00 0.34 0.08 -0.55 8.42 8.29 1b8qA9 LYS 125 HA -0.01 0.07 0.44 -0.75 4.32 4.07 1b8qA9 LYS 125 HB2 -0.01 -0.11 0.17 -0.04 1.87 1.88 1b8qA9 LYS 125 HB3 -0.02 0.22 -0.07 -0.04 1.79 1.89 1b8qA9 LYS 125 HG2 -0.00 0.02 -0.25 -0.04 1.46 1.20 1b8qA9 LYS 125 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1b8qA9 LYS 125 HD2 -0.03 -0.14 -0.25 -0.04 1.69 1.23 1b8qA9 LYS 125 HD3 -0.03 0.00 -0.07 -0.04 1.68 1.54 1b8qA9 LYS 125 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1b8qA9 LYS 125 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 1b8qA9 ALA 126 H -0.01 0.17 0.13 -0.55 8.40 8.14 1b8qA9 ALA 126 HA -0.01 0.03 0.32 -0.75 4.34 3.92 1b8qA9 ALA 126 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 1b8qA9 VAL 127 H -0.01 -0.05 -0.61 -0.55 8.24 7.02 1b8qA9 VAL 127 HA -0.01 0.27 0.55 -0.75 4.13 4.19 1b8qA9 VAL 127 HB -0.00 0.02 -0.00 -0.04 2.12 2.10 1b8qA9 VAL 127 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 1b8qA9 VAL 127 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.79