============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 44 1.000 -0.381 81.799 -56.929 -99.200 -91.000 PHE 48 1.000 -11.587 86.285 -50.689 -99.200 -91.000 TYR 64 0.840 4.644 88.261 -47.117 -99.200 -91.000 PHE 65 1.000 7.718 77.510 -48.248 -99.200 -91.000 TYR 85 0.840 -12.465 89.492 -75.166 -99.200 -91.000 TYR 127 0.840 -0.536 85.414 -68.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qanH1 SER 1 HA -0.00 -0.04 0.16 -0.75 4.49 3.85 2qanH1 SER 1 HB2 -0.00 -0.04 -0.02 -0.04 3.95 3.85 2qanH1 SER 1 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2qanH1 MET 2 H -0.00 0.11 0.04 -0.55 8.47 8.07 2qanH1 MET 2 HA -0.01 0.01 0.37 -0.75 4.52 4.13 2qanH1 MET 2 HB2 -0.00 0.02 0.16 -0.04 2.15 2.28 2qanH1 MET 2 HB3 -0.00 0.02 0.17 -0.04 2.03 2.17 2qanH1 MET 2 HG2 -0.01 0.03 0.01 -0.04 2.63 2.63 2qanH1 MET 2 HG3 -0.01 -0.10 -0.18 -0.04 2.56 2.24 2qanH1 MET 2 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 2qanH1 GLN 3 H -0.01 0.32 0.38 -0.55 8.47 8.61 2qanH1 GLN 3 HA -0.01 0.15 0.71 -0.75 4.36 4.45 2qanH1 GLN 3 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 2qanH1 GLN 3 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.04 2qanH1 GLN 3 HG2 -0.00 -0.06 -0.15 -0.04 2.40 2.15 2qanH1 GLN 3 HG3 -0.01 0.47 0.05 -0.04 2.39 2.86 2qanH1 GLN 3 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 2qanH1 GLN 3 HE22 -0.00 0.10 -0.01 -0.04 7.69 7.74 2qanH1 ASP 4 H -0.01 0.07 -0.18 -0.55 8.40 7.73 2qanH1 ASP 4 HA -0.02 0.18 0.66 -0.75 4.63 4.70 2qanH1 ASP 4 HB2 -0.02 0.17 -0.06 -0.04 2.71 2.76 2qanH1 ASP 4 HB3 -0.02 0.01 0.10 -0.04 2.70 2.75 2qanH1 PRO 5 HA -0.01 0.11 0.49 -0.51 4.44 4.52 2qanH1 PRO 5 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.25 2qanH1 PRO 5 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 2qanH1 PRO 5 HG2 -0.02 -0.09 0.08 -0.04 2.03 1.97 2qanH1 PRO 5 HG3 -0.01 0.11 0.03 -0.04 2.03 2.12 2qanH1 PRO 5 HD2 -0.02 0.15 0.14 -0.04 3.68 3.91 2qanH1 PRO 5 HD3 -0.01 0.25 -0.06 -0.04 3.65 3.79 2qanH1 ILE 6 H -0.03 0.17 -0.09 -0.55 8.25 7.76 2qanH1 ILE 6 HA -0.03 0.06 0.32 -0.75 4.18 3.77 2qanH1 ILE 6 HB -0.04 -0.00 0.05 -0.04 1.89 1.85 2qanH1 ILE 6 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.44 2qanH1 ILE 6 HG13 -0.04 0.11 0.02 -0.04 1.21 1.25 2qanH1 ILE 6 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.71 2qanH1 ILE 6 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2qanH1 ALA 7 H -0.04 0.12 -0.28 -0.55 8.40 7.66 2qanH1 ALA 7 HA -0.05 0.02 0.34 -0.75 4.34 3.89 2qanH1 ALA 7 HB3 -0.03 0.06 0.05 -0.04 1.41 1.44 2qanH1 ASP 8 H -0.02 0.26 -0.29 -0.55 8.40 7.80 2qanH1 ASP 8 HA -0.02 0.02 0.35 -0.75 4.63 4.23 2qanH1 ASP 8 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 2qanH1 ASP 8 HB3 -0.01 0.14 0.15 -0.04 2.70 2.93 2qanH1 MET 9 H -0.02 0.40 -0.13 -0.55 8.47 8.17 2qanH1 MET 9 HA -0.02 0.04 0.30 -0.75 4.52 4.09 2qanH1 MET 9 HB2 -0.03 -0.00 0.07 -0.04 2.15 2.15 2qanH1 MET 9 HB3 -0.04 0.09 0.11 -0.04 2.03 2.15 2qanH1 MET 9 HG2 -0.04 0.00 -0.22 -0.04 2.63 2.33 2qanH1 MET 9 HG3 -0.03 0.01 -0.06 -0.04 2.56 2.44 2qanH1 MET 9 HE3 -0.08 -0.01 -0.16 -0.04 2.10 1.81 2qanH1 LEU 10 H -0.04 0.46 -0.16 -0.55 8.37 8.08 2qanH1 LEU 10 HA -0.06 0.00 0.35 -0.75 4.35 3.89 2qanH1 LEU 10 HB2 -0.05 0.09 0.15 -0.04 1.64 1.79 2qanH1 LEU 10 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 2qanH1 LEU 10 HG -0.06 0.15 -0.05 -0.04 1.64 1.64 2qanH1 LEU 10 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.62 2qanH1 LEU 10 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 2qanH1 THR 11 H -0.03 0.74 0.05 -0.55 8.28 8.48 2qanH1 THR 11 HA -0.03 -0.02 0.41 -0.75 4.39 4.00 2qanH1 THR 11 HB -0.02 -0.04 0.04 -0.04 4.32 4.26 2qanH1 THR 11 HG23 -0.03 0.05 0.05 -0.04 1.22 1.25 2qanH1 ARG 12 H -0.02 0.72 -0.24 -0.55 8.46 8.37 2qanH1 ARG 12 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 2qanH1 ARG 12 HB2 -0.01 0.19 0.16 -0.04 1.90 2.20 2qanH1 ARG 12 HB3 0.00 -0.07 -0.03 -0.04 1.80 1.66 2qanH1 ARG 12 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.59 2qanH1 ARG 12 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.45 2qanH1 ARG 12 HD2 0.01 0.12 0.04 -0.04 3.22 3.34 2qanH1 ARG 12 HD3 0.01 -0.06 0.07 -0.04 3.22 3.20 2qanH1 ILE 13 H -0.02 0.46 -0.25 -0.55 8.25 7.89 2qanH1 ILE 13 HA -0.01 0.05 0.48 -0.75 4.18 3.94 2qanH1 ILE 13 HB -0.05 0.10 0.20 -0.04 1.89 2.09 2qanH1 ILE 13 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.35 2qanH1 ILE 13 HG13 -0.03 0.32 0.09 -0.04 1.21 1.55 2qanH1 ILE 13 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.72 2qanH1 ILE 13 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 2qanH1 ARG 14 H -0.03 0.45 0.08 -0.55 8.46 8.41 2qanH1 ARG 14 HA -0.03 0.04 0.40 -0.75 4.34 4.00 2qanH1 ARG 14 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.88 2qanH1 ARG 14 HB3 -0.04 0.06 0.16 -0.04 1.80 1.94 2qanH1 ARG 14 HG2 -0.02 0.06 0.11 -0.04 1.67 1.78 2qanH1 ARG 14 HG3 -0.01 0.02 -0.38 -0.04 1.67 1.26 2qanH1 ARG 14 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2qanH1 ARG 14 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2qanH1 ASN 15 H -0.01 0.65 -0.15 -0.55 8.53 8.47 2qanH1 ASN 15 HA 0.01 -0.00 0.39 -0.75 4.76 4.40 2qanH1 ASN 15 HB2 0.00 0.14 0.10 -0.04 2.88 3.09 2qanH1 ASN 15 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.68 2qanH1 ASN 15 HD21 -0.01 -0.10 -0.03 -0.04 7.03 6.86 2qanH1 ASN 15 HD22 -0.00 0.04 -0.21 -0.04 7.74 7.53 2qanH1 GLY 16 H 0.01 0.40 -0.32 -0.55 8.43 7.98 2qanH1 GLY 16 HA2 0.05 -0.03 0.42 -0.51 4.01 3.94 2qanH1 GLY 16 HA3 0.05 0.10 0.30 -0.51 4.01 3.94 2qanH1 GLN 17 H 0.02 0.78 0.03 -0.55 8.47 8.76 2qanH1 GLN 17 HA 0.07 0.03 0.33 -0.75 4.36 4.04 2qanH1 GLN 17 HB2 -0.01 0.12 0.23 -0.04 2.15 2.44 2qanH1 GLN 17 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 2qanH1 GLN 17 HG2 -0.07 0.13 0.06 -0.04 2.40 2.48 2qanH1 GLN 17 HG3 -0.07 -0.04 0.00 -0.04 2.39 2.24 2qanH1 GLN 17 HE21 -0.26 0.16 0.26 -0.04 6.97 7.09 2qanH1 GLN 17 HE22 -0.11 0.01 0.13 -0.04 7.69 7.68 2qanH1 ALA 18 H 0.04 0.52 -0.08 -0.55 8.40 8.33 2qanH1 ALA 18 HA 0.07 -0.01 0.39 -0.75 4.34 4.04 2qanH1 ALA 18 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2qanH1 ALA 19 H 0.07 0.34 -0.77 -0.55 8.40 7.49 2qanH1 ALA 19 HA 0.03 0.06 0.71 -0.75 4.34 4.39 2qanH1 ALA 19 HB3 0.04 -0.01 0.18 -0.04 1.41 1.57 2qanH1 ASN 20 H 0.15 0.66 -0.21 -0.55 8.53 8.58 2qanH1 ASN 20 HA 0.02 0.05 0.28 -0.75 4.76 4.36 2qanH1 ASN 20 HB2 -0.02 0.20 -0.02 -0.04 2.88 2.99 2qanH1 ASN 20 HB3 -0.12 -0.10 0.10 -0.04 2.79 2.62 2qanH1 ASN 20 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 2qanH1 ASN 20 HD22 -0.07 -0.06 -0.04 -0.04 7.74 7.54 2qanH1 LYS 21 H 0.08 0.11 -0.85 -0.55 8.42 7.21 2qanH1 LYS 21 HA 0.03 -0.07 0.33 -0.75 4.32 3.85 2qanH1 LYS 21 HB2 0.08 -0.02 0.00 -0.04 1.87 1.89 2qanH1 LYS 21 HB3 0.06 0.06 -0.04 -0.04 1.79 1.83 2qanH1 LYS 21 HG2 0.03 0.09 0.03 -0.04 1.46 1.57 2qanH1 LYS 21 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 2qanH1 LYS 21 HD2 0.03 0.00 0.05 -0.04 1.69 1.73 2qanH1 LYS 21 HD3 0.03 -0.05 0.06 -0.04 1.68 1.67 2qanH1 LYS 21 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2qanH1 LYS 21 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2qanH1 ALA 22 H 0.02 0.03 0.19 -0.55 8.40 8.10 2qanH1 ALA 22 HA 0.05 0.11 0.40 -0.75 4.34 4.14 2qanH1 ALA 22 HB3 0.03 -0.04 0.14 -0.04 1.41 1.50 2qanH1 ALA 23 H 0.06 0.09 0.01 -0.55 8.40 8.02 2qanH1 ALA 23 HA 0.09 0.04 0.91 -0.75 4.34 4.63 2qanH1 ALA 23 HB3 0.06 0.02 -0.08 -0.04 1.41 1.37 2qanH1 VAL 24 H 0.05 0.91 0.38 -0.55 8.24 9.03 2qanH1 VAL 24 HA 0.03 0.13 0.89 -0.75 4.13 4.43 2qanH1 VAL 24 HB 0.03 0.05 -0.13 -0.04 2.12 2.03 2qanH1 VAL 24 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 2qanH1 VAL 24 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 2qanH1 THR 25 H 0.02 0.25 0.22 -0.55 8.28 8.22 2qanH1 THR 25 HA 0.03 0.39 0.97 -0.75 4.39 5.02 2qanH1 THR 25 HB 0.02 -0.04 -0.02 -0.04 4.32 4.23 2qanH1 THR 25 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 2qanH1 MET 26 H 0.02 0.13 0.21 -0.55 8.47 8.29 2qanH1 MET 26 HA 0.01 0.07 0.37 -0.75 4.52 4.21 2qanH1 MET 26 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 2qanH1 MET 26 HB3 0.01 0.26 -0.10 -0.04 2.03 2.16 2qanH1 MET 26 HG2 0.02 -0.09 -0.29 -0.04 2.63 2.23 2qanH1 MET 26 HG3 0.00 0.13 -0.38 -0.04 2.56 2.27 2qanH1 MET 26 HE3 0.01 0.01 -0.27 -0.04 2.10 1.81 2qanH1 PRO 27 HA 0.01 0.29 0.61 -0.51 4.44 4.85 2qanH1 PRO 27 HB2 0.01 0.09 0.07 -0.04 2.28 2.40 2qanH1 PRO 27 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 2qanH1 PRO 27 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 2qanH1 PRO 27 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2qanH1 PRO 27 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2qanH1 PRO 27 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 2qanH1 SER 28 H 0.02 0.23 -0.17 -0.55 8.46 7.99 2qanH1 SER 28 HA 0.02 0.04 0.31 -0.75 4.49 4.10 2qanH1 SER 28 HB2 0.04 -0.17 0.04 -0.04 3.95 3.81 2qanH1 SER 28 HB3 0.04 0.27 -0.06 -0.04 3.93 4.13 2qanH1 SER 29 H 0.02 0.21 0.08 -0.55 8.46 8.22 2qanH1 SER 29 HA 0.01 0.13 0.40 -0.75 4.49 4.27 2qanH1 SER 29 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 2qanH1 SER 29 HB3 0.00 0.36 0.03 -0.04 3.93 4.28 2qanH1 LYS 30 H 0.01 0.25 0.12 -0.55 8.42 8.24 2qanH1 LYS 30 HA 0.02 0.09 0.36 -0.75 4.32 4.04 2qanH1 LYS 30 HB2 0.01 -0.02 0.17 -0.04 1.87 1.98 2qanH1 LYS 30 HB3 0.01 0.05 -0.00 -0.04 1.79 1.80 2qanH1 LYS 30 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 2qanH1 LYS 30 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 2qanH1 LYS 30 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 2qanH1 LYS 30 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2qanH1 LYS 30 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2qanH1 LYS 30 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2qanH1 LEU 31 H -0.00 0.11 -0.17 -0.55 8.37 7.76 2qanH1 LEU 31 HA -0.01 0.06 0.42 -0.75 4.35 4.06 2qanH1 LEU 31 HB2 -0.01 0.03 0.08 -0.04 1.64 1.71 2qanH1 LEU 31 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.60 2qanH1 LEU 31 HG -0.03 -0.01 -0.17 -0.04 1.64 1.39 2qanH1 LEU 31 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2qanH1 LEU 31 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 2qanH1 LYS 32 H -0.01 0.12 -0.14 -0.55 8.42 7.83 2qanH1 LYS 32 HA -0.04 0.01 0.31 -0.75 4.32 3.84 2qanH1 LYS 32 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.91 2qanH1 LYS 32 HB3 -0.02 0.05 -0.07 -0.04 1.79 1.71 2qanH1 LYS 32 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.29 2qanH1 LYS 32 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.28 2qanH1 LYS 32 HD2 -0.00 0.12 -0.04 -0.04 1.69 1.73 2qanH1 LYS 32 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.47 2qanH1 LYS 32 HE2 -0.00 0.10 -0.05 -0.04 2.99 3.00 2qanH1 LYS 32 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.78 2qanH1 VAL 33 H -0.01 0.46 -0.34 -0.55 8.24 7.80 2qanH1 VAL 33 HA -0.06 0.04 0.34 -0.75 4.13 3.69 2qanH1 VAL 33 HB 0.03 0.13 0.12 -0.04 2.12 2.36 2qanH1 VAL 33 HG13 0.18 -0.00 -0.11 -0.04 0.97 0.99 2qanH1 VAL 33 HG23 0.06 0.06 -0.12 -0.04 0.95 0.90 2qanH1 ALA 34 H -0.02 0.45 0.05 -0.55 8.40 8.33 2qanH1 ALA 34 HA -0.03 0.02 0.39 -0.75 4.34 3.97 2qanH1 ALA 34 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2qanH1 ILE 35 H -0.07 0.51 -0.26 -0.55 8.25 7.88 2qanH1 ILE 35 HA -0.06 -0.00 0.35 -0.75 4.18 3.71 2qanH1 ILE 35 HB -0.08 0.13 0.07 -0.04 1.89 1.96 2qanH1 ILE 35 HG12 -0.05 -0.06 -0.07 -0.04 1.49 1.27 2qanH1 ILE 35 HG13 -0.05 0.34 0.02 -0.04 1.21 1.48 2qanH1 ILE 35 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2qanH1 ILE 35 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 2qanH1 ALA 36 H -0.18 0.65 -0.02 -0.55 8.40 8.30 2qanH1 ALA 36 HA -0.22 -0.02 0.31 -0.75 4.34 3.66 2qanH1 ALA 36 HB3 -0.48 0.02 0.04 -0.04 1.41 0.95 2qanH1 ASN 37 H -0.34 0.68 -0.31 -0.55 8.53 8.02 2qanH1 ASN 37 HA -0.28 0.02 0.39 -0.75 4.76 4.13 2qanH1 ASN 37 HB2 -0.07 0.02 0.04 -0.04 2.88 2.83 2qanH1 ASN 37 HB3 -0.06 0.16 0.17 -0.04 2.79 3.03 2qanH1 ASN 37 HD21 0.16 -0.01 -0.01 -0.04 7.03 7.14 2qanH1 ASN 37 HD22 0.38 0.00 -0.01 -0.04 7.74 8.08 2qanH1 VAL 38 H -0.08 0.57 -0.01 -0.55 8.24 8.17 2qanH1 VAL 38 HA 0.01 -0.02 0.36 -0.75 4.13 3.73 2qanH1 VAL 38 HB -0.02 0.10 0.06 -0.04 2.12 2.22 2qanH1 VAL 38 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.75 2qanH1 VAL 38 HG23 -0.01 0.07 0.02 -0.04 0.95 0.99 2qanH1 LEU 39 H -0.06 0.53 -0.39 -0.55 8.37 7.90 2qanH1 LEU 39 HA 0.18 -0.01 0.32 -0.75 4.35 4.09 2qanH1 LEU 39 HB2 -0.07 0.24 0.06 -0.04 1.64 1.83 2qanH1 LEU 39 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.52 2qanH1 LEU 39 HG -0.06 0.20 -0.09 -0.04 1.64 1.65 2qanH1 LEU 39 HD13 -0.08 -0.03 -0.17 -0.04 0.93 0.60 2qanH1 LEU 39 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.64 2qanH1 LYS 40 H -0.01 0.45 -0.36 -0.55 8.42 7.94 2qanH1 LYS 40 HA 0.07 0.10 0.75 -0.75 4.32 4.48 2qanH1 LYS 40 HB2 0.17 -0.01 -0.01 -0.04 1.87 1.98 2qanH1 LYS 40 HB3 0.13 0.09 0.21 -0.04 1.79 2.18 2qanH1 LYS 40 HG2 0.12 -0.05 -0.21 -0.04 1.46 1.28 2qanH1 LYS 40 HG3 0.11 0.20 0.02 -0.04 1.46 1.75 2qanH1 LYS 40 HD2 0.21 -0.04 0.07 -0.04 1.69 1.89 2qanH1 LYS 40 HD3 0.58 -0.04 -0.03 -0.04 1.68 2.15 2qanH1 LYS 40 HE2 0.07 0.04 0.02 -0.04 2.99 3.09 2qanH1 LYS 40 HE3 0.04 -0.07 0.04 -0.04 2.99 2.96 2qanH1 GLU 41 H 0.04 0.64 0.15 -0.55 8.60 8.89 2qanH1 GLU 41 HA 0.02 0.04 0.40 -0.75 4.29 4.00 2qanH1 GLU 41 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 2qanH1 GLU 41 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 2qanH1 GLU 41 HG2 0.05 0.33 0.10 -0.04 2.34 2.78 2qanH1 GLU 41 HG3 0.03 -0.09 -0.11 -0.04 2.34 2.12 2qanH1 GLU 42 H 0.02 0.24 -0.61 -0.55 8.60 7.71 2qanH1 GLU 42 HA -0.07 0.13 0.71 -0.75 4.29 4.30 2qanH1 GLU 42 HB2 0.15 0.05 -0.05 -0.04 2.09 2.20 2qanH1 GLU 42 HB3 -0.08 -0.02 0.01 -0.04 1.99 1.86 2qanH1 GLU 42 HG2 0.06 0.19 -0.01 -0.04 2.34 2.53 2qanH1 GLU 42 HG3 0.11 -0.15 -0.07 -0.04 2.34 2.19 2qanH1 GLY 43 H -0.06 0.39 -0.34 -0.55 8.43 7.87 2qanH1 GLY 43 HA2 -0.09 0.08 0.29 -0.51 4.01 3.79 2qanH1 GLY 43 HA3 -0.22 0.06 0.49 -0.51 4.01 3.83 2qanH1 PHE 44 H 0.05 0.51 0.27 -0.55 8.34 8.61 2qanH1 PHE 44 HA -0.04 0.15 0.86 -0.75 4.62 4.84 2qanH1 PHE 44 HB2 -0.03 0.16 0.12 -0.04 3.15 3.36 2qanH1 PHE 44 HB3 -0.04 -0.11 0.01 -0.04 3.06 2.87 2qanH1 PHE 44 HD2 -0.03 -0.05 -0.09 -0.04 7.28 7.06 2qanH1 PHE 44 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 2qanH1 PHE 44 HZ -0.02 -0.07 -0.10 -0.04 7.32 7.09 2qanH1 ILE 45 H 0.08 0.22 0.17 -0.55 8.25 8.18 2qanH1 ILE 45 HA 0.05 0.05 0.86 -0.75 4.18 4.38 2qanH1 ILE 45 HB 0.08 0.26 0.02 -0.04 1.89 2.21 2qanH1 ILE 45 HG12 0.07 -0.07 -0.45 -0.04 1.49 0.99 2qanH1 ILE 45 HG13 0.08 -0.02 -0.14 -0.04 1.21 1.09 2qanH1 ILE 45 HG23 0.03 -0.05 -0.16 -0.04 0.93 0.71 2qanH1 ILE 45 HD13 -0.00 0.09 -0.13 -0.04 0.88 0.80 2qanH1 GLU 46 H 0.06 0.21 -0.18 -0.55 8.60 8.14 2qanH1 GLU 46 HA 0.05 0.02 0.33 -0.75 4.29 3.94 2qanH1 GLU 46 HB2 0.07 0.09 -0.02 -0.04 2.09 2.19 2qanH1 GLU 46 HB3 0.06 -0.05 -0.04 -0.04 1.99 1.91 2qanH1 GLU 46 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 2qanH1 GLU 46 HG3 0.08 0.03 0.03 -0.04 2.34 2.44 2qanH1 ASP 47 H 0.10 0.22 0.02 -0.55 8.40 8.20 2qanH1 ASP 47 HA 0.17 0.17 0.49 -0.75 4.63 4.70 2qanH1 ASP 47 HB2 0.03 0.08 -0.29 -0.04 2.71 2.50 2qanH1 ASP 47 HB3 0.03 -0.05 -0.03 -0.04 2.70 2.61 2qanH1 PHE 48 H -0.10 0.26 0.15 -0.55 8.34 8.09 2qanH1 PHE 48 HA 0.02 0.25 0.66 -0.75 4.62 4.79 2qanH1 PHE 48 HB2 0.01 -0.02 -0.05 -0.04 3.15 3.05 2qanH1 PHE 48 HB3 0.02 0.19 -0.17 -0.04 3.06 3.06 2qanH1 PHE 48 HD2 0.01 -0.00 -0.32 -0.04 7.28 6.93 2qanH1 PHE 48 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 2qanH1 PHE 48 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2qanH1 LYS 49 H 0.08 0.56 0.18 -0.55 8.42 8.69 2qanH1 LYS 49 HA -0.18 0.22 0.86 -0.75 4.32 4.46 2qanH1 LYS 49 HB2 -0.07 0.06 -0.09 -0.04 1.87 1.73 2qanH1 LYS 49 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 2qanH1 LYS 49 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.33 2qanH1 LYS 49 HG3 -0.02 -0.09 -0.12 -0.04 1.46 1.18 2qanH1 LYS 49 HD2 -0.10 0.03 0.12 -0.04 1.69 1.69 2qanH1 LYS 49 HD3 -0.08 0.04 0.02 -0.04 1.68 1.61 2qanH1 LYS 49 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.95 2qanH1 LYS 49 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 2qanH1 VAL 50 H -0.02 0.25 0.06 -0.55 8.24 7.97 2qanH1 VAL 50 HA 0.05 0.12 0.83 -0.75 4.13 4.37 2qanH1 VAL 50 HB 0.08 -0.01 -0.00 -0.04 2.12 2.15 2qanH1 VAL 50 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 2qanH1 VAL 50 HG23 0.03 0.10 0.01 -0.04 0.95 1.05 2qanH1 GLU 51 H 0.02 -0.04 -0.11 -0.55 8.60 7.93 2qanH1 GLU 51 HA 0.00 0.16 0.55 -0.75 4.29 4.26 2qanH1 GLU 51 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 2qanH1 GLU 51 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 2qanH1 GLU 51 HG2 0.00 -0.42 0.20 -0.04 2.34 2.08 2qanH1 GLU 51 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 2qanH1 GLY 52 H 0.01 0.04 0.11 -0.55 8.43 8.04 2qanH1 GLY 52 HA2 0.01 -0.07 0.38 -0.51 4.01 3.82 2qanH1 GLY 52 HA3 0.01 0.40 0.47 -0.51 4.01 4.38 2qanH1 ASP 53 H 0.01 -0.04 0.09 -0.55 8.40 7.91 2qanH1 ASP 53 HA 0.01 0.28 0.84 -0.75 4.63 5.01 2qanH1 ASP 53 HB2 0.00 -0.13 0.17 -0.04 2.71 2.71 2qanH1 ASP 53 HB3 0.00 0.07 0.00 -0.04 2.70 2.73 2qanH1 THR 54 H 0.00 0.05 0.15 -0.55 8.28 7.93 2qanH1 THR 54 HA 0.01 0.15 0.52 -0.75 4.39 4.31 2qanH1 THR 54 HB 0.00 0.00 0.11 -0.04 4.32 4.39 2qanH1 THR 54 HG23 0.00 -0.01 0.00 -0.04 1.22 1.18 2qanH1 LYS 55 H 0.01 -0.11 -0.18 -0.55 8.42 7.58 2qanH1 LYS 55 HA 0.01 0.27 0.80 -0.75 4.32 4.64 2qanH1 LYS 55 HB2 0.01 -0.11 0.12 -0.04 1.87 1.84 2qanH1 LYS 55 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 2qanH1 LYS 55 HG2 0.00 -0.04 -0.38 -0.04 1.46 1.01 2qanH1 LYS 55 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 2qanH1 LYS 55 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2qanH1 LYS 55 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2qanH1 LYS 55 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2qanH1 LYS 55 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 2qanH1 PRO 56 HA 0.01 0.27 0.47 -0.51 4.44 4.68 2qanH1 PRO 56 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.16 2qanH1 PRO 56 HB3 0.02 0.06 -0.02 -0.04 2.02 2.03 2qanH1 PRO 56 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2qanH1 PRO 56 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 2qanH1 PRO 56 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2qanH1 PRO 56 HD3 0.01 0.24 -0.15 -0.04 3.65 3.71 2qanH1 GLU 57 H 0.02 0.74 0.24 -0.55 8.60 9.05 2qanH1 GLU 57 HA 0.02 0.18 0.74 -0.75 4.29 4.48 2qanH1 GLU 57 HB2 0.01 0.08 -0.13 -0.04 2.09 2.01 2qanH1 GLU 57 HB3 0.02 -0.23 0.02 -0.04 1.99 1.76 2qanH1 GLU 57 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 2qanH1 GLU 57 HG3 0.02 -0.20 0.08 -0.04 2.34 2.20 2qanH1 LEU 58 H 0.03 0.03 0.12 -0.55 8.37 8.01 2qanH1 LEU 58 HA 0.07 0.26 0.87 -0.75 4.35 4.80 2qanH1 LEU 58 HB2 0.05 0.02 -0.33 -0.04 1.64 1.34 2qanH1 LEU 58 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 2qanH1 LEU 58 HG 0.15 0.08 -0.06 -0.04 1.64 1.77 2qanH1 LEU 58 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.72 2qanH1 LEU 58 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 2qanH1 GLU 59 H 0.05 0.15 0.02 -0.55 8.60 8.28 2qanH1 GLU 59 HA 0.04 0.13 0.50 -0.75 4.29 4.21 2qanH1 GLU 59 HB2 0.03 -0.11 0.24 -0.04 2.09 2.21 2qanH1 GLU 59 HB3 0.03 0.08 0.05 -0.04 1.99 2.10 2qanH1 GLU 59 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 2qanH1 GLU 59 HG3 0.02 -0.10 -0.11 -0.04 2.34 2.11 2qanH1 LEU 60 H 0.06 0.68 0.53 -0.55 8.37 9.09 2qanH1 LEU 60 HA 0.15 0.06 0.87 -0.75 4.35 4.68 2qanH1 LEU 60 HB2 0.07 -0.05 0.00 -0.04 1.64 1.62 2qanH1 LEU 60 HB3 0.05 0.04 0.14 -0.04 1.64 1.83 2qanH1 LEU 60 HG 0.04 -0.02 -0.31 -0.04 1.64 1.31 2qanH1 LEU 60 HD13 0.05 0.03 0.00 -0.04 0.93 0.98 2qanH1 LEU 60 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 2qanH1 THR 61 H 0.11 0.32 0.14 -0.55 8.28 8.31 2qanH1 THR 61 HA 0.07 0.03 0.76 -0.75 4.39 4.49 2qanH1 THR 61 HB 0.08 0.16 0.03 -0.04 4.32 4.55 2qanH1 THR 61 HG23 0.05 0.00 -0.11 -0.04 1.22 1.13 2qanH1 LEU 62 H 0.10 0.33 0.41 -0.55 8.37 8.67 2qanH1 LEU 62 HA -0.00 0.06 0.70 -0.75 4.35 4.36 2qanH1 LEU 62 HB2 0.14 0.32 0.14 -0.04 1.64 2.20 2qanH1 LEU 62 HB3 -0.19 0.01 -0.01 -0.04 1.64 1.41 2qanH1 LEU 62 HG -0.08 -0.06 0.07 -0.04 1.64 1.53 2qanH1 LEU 62 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 2qanH1 LEU 62 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 2qanH1 LYS 63 H -0.15 0.24 0.30 -0.55 8.42 8.26 2qanH1 LYS 63 HA 0.10 0.20 0.99 -0.75 4.32 4.86 2qanH1 LYS 63 HB2 0.03 -0.19 -0.19 -0.04 1.87 1.48 2qanH1 LYS 63 HB3 -0.00 0.19 -0.09 -0.04 1.79 1.84 2qanH1 LYS 63 HG2 0.06 -0.05 -0.36 -0.04 1.46 1.07 2qanH1 LYS 63 HG3 0.07 0.02 -0.07 -0.04 1.46 1.44 2qanH1 LYS 63 HD2 0.01 -0.01 -0.34 -0.04 1.69 1.32 2qanH1 LYS 63 HD3 -0.01 0.07 -0.42 -0.04 1.68 1.28 2qanH1 LYS 63 HE2 -0.02 -0.05 -0.14 -0.04 2.99 2.74 2qanH1 LYS 63 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.85 2qanH1 TYR 64 H 0.27 0.28 0.14 -0.55 8.29 8.43 2qanH1 TYR 64 HA 0.09 -0.12 1.03 -0.75 4.56 4.81 2qanH1 TYR 64 HB2 0.05 -0.01 0.12 -0.04 3.06 3.18 2qanH1 TYR 64 HB3 0.05 0.30 0.00 -0.04 2.98 3.29 2qanH1 TYR 64 HD2 0.04 -0.03 -0.23 -0.04 7.15 6.89 2qanH1 TYR 64 HE2 0.03 0.18 -0.07 -0.04 6.85 6.95 2qanH1 PHE 65 H 0.27 0.03 -0.04 -0.55 8.34 8.04 2qanH1 PHE 65 HA 0.05 0.07 0.46 -0.75 4.62 4.44 2qanH1 PHE 65 HB2 0.02 0.04 0.06 -0.04 3.15 3.23 2qanH1 PHE 65 HB3 0.04 -0.07 0.10 -0.04 3.06 3.08 2qanH1 PHE 65 HD2 0.02 0.03 -0.00 -0.04 7.28 7.29 2qanH1 PHE 65 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2qanH1 PHE 65 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 2qanH1 GLN 66 H -0.27 0.01 0.03 -0.55 8.47 7.69 2qanH1 GLN 66 HA -0.33 0.19 0.56 -0.75 4.36 4.03 2qanH1 GLN 66 HB2 -0.27 -0.00 0.13 -0.04 2.15 1.96 2qanH1 GLN 66 HB3 -0.26 -0.11 0.22 -0.04 2.02 1.83 2qanH1 GLN 66 HG2 -0.80 0.06 0.01 -0.04 2.40 1.63 2qanH1 GLN 66 HG3 -2.35 -0.03 0.02 -0.04 2.39 -0.01 2qanH1 GLN 66 HE21 -0.08 0.00 0.01 -0.04 6.97 6.86 2qanH1 GLN 66 HE22 -0.25 0.02 0.01 -0.04 7.69 7.42 2qanH1 GLY 67 H -0.11 0.10 0.09 -0.55 8.43 7.97 2qanH1 GLY 67 HA2 -0.03 0.16 0.41 -0.51 4.01 4.04 2qanH1 GLY 67 HA3 -0.03 -0.02 0.37 -0.51 4.01 3.82 2qanH1 LYS 68 H 0.03 0.11 -1.31 -0.55 8.42 6.71 2qanH1 LYS 68 HA 0.09 0.20 0.70 -0.75 4.32 4.56 2qanH1 LYS 68 HB2 0.04 -0.07 -0.25 -0.04 1.87 1.55 2qanH1 LYS 68 HB3 0.09 -0.01 -0.13 -0.04 1.79 1.69 2qanH1 LYS 68 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 2qanH1 LYS 68 HG3 0.08 -0.13 0.13 -0.04 1.46 1.49 2qanH1 LYS 68 HD2 0.06 0.06 0.11 -0.04 1.69 1.88 2qanH1 LYS 68 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 2qanH1 LYS 68 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 2qanH1 LYS 68 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 2qanH1 ALA 69 H 0.11 0.15 0.08 -0.55 8.40 8.19 2qanH1 ALA 69 HA 0.09 0.16 0.90 -0.75 4.34 4.73 2qanH1 ALA 69 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 2qanH1 VAL 70 H -0.09 0.52 0.32 -0.55 8.24 8.44 2qanH1 VAL 70 HA 0.09 0.03 0.49 -0.75 4.13 3.99 2qanH1 VAL 70 HB 0.03 0.10 0.22 -0.04 2.12 2.43 2qanH1 VAL 70 HG13 0.13 0.03 -0.01 -0.04 0.97 1.08 2qanH1 VAL 70 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 2qanH1 VAL 71 H -0.03 0.14 0.04 -0.55 8.24 7.85 2qanH1 VAL 71 HA 0.02 0.17 0.52 -0.75 4.13 4.09 2qanH1 VAL 71 HB -0.06 -0.00 0.15 -0.04 2.12 2.17 2qanH1 VAL 71 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.63 2qanH1 VAL 71 HG23 -0.04 0.02 0.07 -0.04 0.95 0.96 2qanH1 GLU 72 H 0.04 0.42 0.28 -0.55 8.60 8.80 2qanH1 GLU 72 HA 0.02 0.09 0.46 -0.75 4.29 4.10 2qanH1 GLU 72 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 2qanH1 GLU 72 HB3 0.05 0.12 0.12 -0.04 1.99 2.24 2qanH1 GLU 72 HG2 0.02 -0.04 -0.26 -0.04 2.34 2.01 2qanH1 GLU 72 HG3 0.04 -0.03 0.03 -0.04 2.34 2.33 2qanH1 SER 73 H -0.03 0.15 -0.19 -0.55 8.46 7.84 2qanH1 SER 73 HA -0.02 0.08 0.43 -0.75 4.49 4.23 2qanH1 SER 73 HB2 0.00 0.18 -0.22 -0.04 3.95 3.88 2qanH1 SER 73 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.80 2qanH1 ILE 74 H -0.04 0.26 0.00 -0.55 8.25 7.91 2qanH1 ILE 74 HA -0.08 0.14 0.60 -0.75 4.18 4.09 2qanH1 ILE 74 HB -0.16 0.08 -0.11 -0.04 1.89 1.65 2qanH1 ILE 74 HG12 -0.09 -0.03 -0.38 -0.04 1.49 0.95 2qanH1 ILE 74 HG13 -0.13 -0.06 -0.12 -0.04 1.21 0.86 2qanH1 ILE 74 HG23 -0.07 0.01 0.02 -0.04 0.93 0.84 2qanH1 ILE 74 HD13 -0.12 0.02 -0.06 -0.04 0.88 0.67 2qanH1 GLN 75 H -0.04 0.20 0.05 -0.55 8.47 8.14 2qanH1 GLN 75 HA -0.06 0.21 0.96 -0.75 4.36 4.72 2qanH1 GLN 75 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 2qanH1 GLN 75 HB3 -0.07 0.18 -0.02 -0.04 2.02 2.07 2qanH1 GLN 75 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.35 2qanH1 GLN 75 HG3 -0.04 0.01 0.06 -0.04 2.39 2.39 2qanH1 GLN 75 HE21 -0.02 -0.04 -0.12 -0.04 6.97 6.75 2qanH1 GLN 75 HE22 -0.01 0.03 -0.13 -0.04 7.69 7.54 2qanH1 ARG 76 H -0.08 0.14 0.14 -0.55 8.46 8.11 2qanH1 ARG 76 HA -0.13 0.15 0.62 -0.75 4.34 4.22 2qanH1 ARG 76 HB2 -0.08 -0.03 0.05 -0.04 1.90 1.80 2qanH1 ARG 76 HB3 -0.08 0.01 0.08 -0.04 1.80 1.77 2qanH1 ARG 76 HG2 -0.08 0.04 -0.23 -0.04 1.67 1.35 2qanH1 ARG 76 HG3 -0.12 -0.09 -0.28 -0.04 1.67 1.14 2qanH1 ARG 76 HD2 -0.07 -0.06 -0.10 -0.04 3.22 2.95 2qanH1 ARG 76 HD3 -0.06 -0.06 -0.09 -0.04 3.22 2.97 2qanH1 VAL 77 H -0.19 0.28 -0.16 -0.55 8.24 7.62 2qanH1 VAL 77 HA -0.24 0.26 0.87 -0.75 4.13 4.27 2qanH1 VAL 77 HB -0.34 -0.20 -0.15 -0.04 2.12 1.40 2qanH1 VAL 77 HG13 -0.24 0.03 -0.20 -0.04 0.97 0.51 2qanH1 VAL 77 HG23 -1.23 0.01 -0.30 -0.04 0.95 -0.60 2qanH1 SER 78 H -0.17 0.04 -0.20 -0.55 8.46 7.58 2qanH1 SER 78 HA -0.12 0.23 0.55 -0.75 4.49 4.40 2qanH1 SER 78 HB2 -0.17 -0.09 0.10 -0.04 3.95 3.75 2qanH1 SER 78 HB3 -0.15 0.21 0.17 -0.04 3.93 4.12 2qanH1 ARG 79 H -0.08 0.51 0.08 -0.55 8.46 8.42 2qanH1 ARG 79 HA -0.06 -0.01 0.51 -0.75 4.34 4.02 2qanH1 ARG 79 HB2 -0.05 -0.06 0.07 -0.04 1.90 1.82 2qanH1 ARG 79 HB3 -0.07 -0.09 -0.08 -0.04 1.80 1.52 2qanH1 ARG 79 HG2 -0.05 0.09 0.01 -0.04 1.67 1.69 2qanH1 ARG 79 HG3 -0.03 0.24 -0.19 -0.04 1.67 1.64 2qanH1 ARG 79 HD2 -0.04 -0.10 -0.05 -0.04 3.22 2.99 2qanH1 ARG 79 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 2qanH1 PRO 80 HA -0.01 0.03 0.40 -0.51 4.44 4.35 2qanH1 PRO 80 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 2qanH1 PRO 80 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 2qanH1 PRO 80 HG2 -0.02 0.05 -0.06 -0.04 2.03 1.96 2qanH1 PRO 80 HG3 -0.02 0.11 -0.00 -0.04 2.03 2.08 2qanH1 PRO 80 HD2 -0.03 0.06 0.17 -0.04 3.68 3.83 2qanH1 PRO 80 HD3 -0.03 0.06 0.18 -0.04 3.65 3.82 2qanH1 GLY 81 H 0.00 0.12 0.13 -0.55 8.43 8.13 2qanH1 GLY 81 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 2qanH1 GLY 81 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2qanH1 LEU 82 H -0.00 -0.00 -0.95 -0.55 8.37 6.87 2qanH1 LEU 82 HA 0.01 -0.02 0.34 -0.75 4.35 3.93 2qanH1 LEU 82 HB2 -0.01 0.20 -0.23 -0.04 1.64 1.56 2qanH1 LEU 82 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 2qanH1 LEU 82 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 2qanH1 LEU 82 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 2qanH1 LEU 82 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 2qanH1 ARG 83 H 0.05 0.01 0.05 -0.55 8.46 8.02 2qanH1 ARG 83 HA -0.06 0.20 0.47 -0.75 4.34 4.20 2qanH1 ARG 83 HB2 0.25 -0.02 0.02 -0.04 1.90 2.11 2qanH1 ARG 83 HB3 0.05 -0.01 0.01 -0.04 1.80 1.81 2qanH1 ARG 83 HG2 0.05 -0.13 0.01 -0.04 1.67 1.56 2qanH1 ARG 83 HG3 0.14 0.00 -0.00 -0.04 1.67 1.77 2qanH1 ARG 83 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.11 2qanH1 ARG 83 HD3 -0.04 0.22 -0.21 -0.04 3.22 3.14 2qanH1 ILE 84 H -0.29 0.20 0.14 -0.55 8.25 7.74 2qanH1 ILE 84 HA 0.04 0.18 0.85 -0.75 4.18 4.50 2qanH1 ILE 84 HB -0.12 -0.13 0.06 -0.04 1.89 1.67 2qanH1 ILE 84 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.32 2qanH1 ILE 84 HG13 -0.05 0.05 -0.91 -0.04 1.21 0.27 2qanH1 ILE 84 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.70 2qanH1 ILE 84 HD13 -0.08 -0.03 -0.31 -0.04 0.88 0.42 2qanH1 TYR 85 H 0.23 0.27 0.13 -0.55 8.29 8.37 2qanH1 TYR 85 HA 0.01 0.21 1.10 -0.75 4.56 5.11 2qanH1 TYR 85 HB2 0.00 -0.01 0.04 -0.04 3.06 3.05 2qanH1 TYR 85 HB3 0.00 0.08 -0.02 -0.04 2.98 3.00 2qanH1 TYR 85 HD2 -0.00 0.01 -0.18 -0.04 7.15 6.94 2qanH1 TYR 85 HE2 -0.00 -0.01 -0.11 -0.04 6.85 6.69 2qanH1 LYS 86 H 0.08 0.50 0.30 -0.55 8.42 8.74 2qanH1 LYS 86 HA 0.06 0.23 0.89 -0.75 4.32 4.74 2qanH1 LYS 86 HB2 0.04 -0.04 -0.06 -0.04 1.87 1.77 2qanH1 LYS 86 HB3 0.04 -0.05 -0.07 -0.04 1.79 1.66 2qanH1 LYS 86 HG2 0.04 -0.11 -0.33 -0.04 1.46 1.03 2qanH1 LYS 86 HG3 0.05 0.01 -0.15 -0.04 1.46 1.33 2qanH1 LYS 86 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 2qanH1 LYS 86 HD3 0.05 0.07 -0.21 -0.04 1.68 1.55 2qanH1 LYS 86 HE2 0.06 -0.06 -0.11 -0.04 2.99 2.83 2qanH1 LYS 86 HE3 0.05 0.07 -0.09 -0.04 2.99 2.98 2qanH1 ARG 87 H 0.03 0.17 0.07 -0.55 8.46 8.18 2qanH1 ARG 87 HA 0.03 0.20 0.84 -0.75 4.34 4.66 2qanH1 ARG 87 HB2 0.02 0.05 -0.10 -0.04 1.90 1.83 2qanH1 ARG 87 HB3 0.02 -0.03 0.03 -0.04 1.80 1.77 2qanH1 ARG 87 HG2 0.02 0.05 -0.11 -0.04 1.67 1.60 2qanH1 ARG 87 HG3 0.03 -0.00 -0.19 -0.04 1.67 1.46 2qanH1 ARG 87 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 2qanH1 ARG 87 HD3 0.01 0.03 -0.06 -0.04 3.22 3.17 2qanH1 LYS 88 H 0.02 0.20 0.02 -0.55 8.42 8.10 2qanH1 LYS 88 HA 0.01 0.13 0.10 -0.75 4.32 3.81 2qanH1 LYS 88 HB2 0.01 0.12 -0.11 -0.04 1.87 1.85 2qanH1 LYS 88 HB3 0.01 0.04 -0.21 -0.04 1.79 1.59 2qanH1 LYS 88 HG2 0.01 -0.34 0.02 -0.04 1.46 1.10 2qanH1 LYS 88 HG3 0.01 0.08 -0.13 -0.04 1.46 1.38 2qanH1 LYS 88 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 2qanH1 LYS 88 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2qanH1 LYS 88 HE2 0.01 0.17 0.00 -0.04 2.99 3.13 2qanH1 LYS 88 HE3 0.01 0.01 0.08 -0.04 2.99 3.04 2qanH1 ASP 89 H 0.01 0.02 -0.44 -0.55 8.40 7.45 2qanH1 ASP 89 HA 0.00 0.22 0.67 -0.75 4.63 4.77 2qanH1 ASP 89 HB2 0.00 0.04 0.13 -0.04 2.71 2.85 2qanH1 ASP 89 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 2qanH1 GLU 90 H 0.01 0.22 -0.37 -0.55 8.60 7.92 2qanH1 GLU 90 HA 0.01 0.16 0.66 -0.75 4.29 4.37 2qanH1 GLU 90 HB2 0.02 -0.01 -0.23 -0.04 2.09 1.83 2qanH1 GLU 90 HB3 0.03 -0.22 0.11 -0.04 1.99 1.86 2qanH1 GLU 90 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2qanH1 GLU 90 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 2qanH1 LEU 91 H 0.01 0.18 0.05 -0.55 8.37 8.07 2qanH1 LEU 91 HA 0.02 -0.03 0.31 -0.75 4.35 3.90 2qanH1 LEU 91 HB2 -0.00 0.04 0.04 -0.04 1.64 1.67 2qanH1 LEU 91 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2qanH1 LEU 91 HG 0.01 0.11 0.05 -0.04 1.64 1.76 2qanH1 LEU 91 HD13 0.01 0.02 -0.02 -0.04 0.93 0.91 2qanH1 LEU 91 HD23 0.02 -0.05 -0.13 -0.04 0.89 0.69 2qanH1 PRO 92 HA -0.06 0.11 0.46 -0.51 4.44 4.44 2qanH1 PRO 92 HB2 -0.32 -0.02 -0.11 -0.04 2.28 1.79 2qanH1 PRO 92 HB3 -0.01 0.07 0.06 -0.04 2.02 2.09 2qanH1 PRO 92 HG2 -0.06 -0.05 0.02 -0.04 2.03 1.90 2qanH1 PRO 92 HG3 0.24 0.01 -0.01 -0.04 2.03 2.23 2qanH1 PRO 92 HD2 0.05 0.00 0.15 -0.04 3.68 3.84 2qanH1 PRO 92 HD3 0.06 0.16 0.10 -0.04 3.65 3.92 2qanH1 LYS 93 H -0.10 0.17 0.04 -0.55 8.42 7.98 2qanH1 LYS 93 HA -0.08 0.16 0.76 -0.75 4.32 4.41 2qanH1 LYS 93 HB2 -0.05 0.07 0.02 -0.04 1.87 1.87 2qanH1 LYS 93 HB3 -0.06 -0.08 0.09 -0.04 1.79 1.70 2qanH1 LYS 93 HG2 -0.04 -0.01 -0.27 -0.04 1.46 1.10 2qanH1 LYS 93 HG3 -0.04 0.03 -0.09 -0.04 1.46 1.32 2qanH1 LYS 93 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 2qanH1 LYS 93 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 2qanH1 LYS 93 HE2 -0.02 0.07 -0.16 -0.04 2.99 2.84 2qanH1 LYS 93 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2qanH1 VAL 94 H -0.16 0.21 -0.17 -0.55 8.24 7.57 2qanH1 VAL 94 HA -0.24 0.02 0.24 -0.75 4.13 3.40 2qanH1 VAL 94 HB -0.07 0.00 -0.55 -0.04 2.12 1.46 2qanH1 VAL 94 HG13 -0.05 0.05 -0.36 -0.04 0.97 0.57 2qanH1 VAL 94 HG23 -0.34 0.11 -0.32 -0.04 0.95 0.37 2qanH1 MET 95 H -0.08 0.17 0.12 -0.55 8.47 8.13 2qanH1 MET 95 HA -0.03 0.08 0.33 -0.75 4.52 4.15 2qanH1 MET 95 HB2 -0.01 0.01 -0.08 -0.04 2.15 2.03 2qanH1 MET 95 HB3 0.00 -0.02 -0.13 -0.04 2.03 1.84 2qanH1 MET 95 HG2 0.00 0.00 0.09 -0.04 2.63 2.68 2qanH1 MET 95 HG3 0.00 0.03 0.03 -0.04 2.56 2.59 2qanH1 MET 95 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 2qanH1 ALA 96 H -0.05 0.24 -0.19 -0.55 8.40 7.86 2qanH1 ALA 96 HA -0.03 0.05 0.24 -0.75 4.34 3.84 2qanH1 ALA 96 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2qanH1 GLY 97 H -0.03 0.54 -0.85 -0.55 8.43 7.55 2qanH1 GLY 97 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.71 2qanH1 GLY 97 HA3 -0.01 0.19 0.89 -0.51 4.01 4.56 2qanH1 LEU 98 H -0.01 0.51 0.02 -0.55 8.37 8.35 2qanH1 LEU 98 HA -0.00 0.07 0.45 -0.75 4.35 4.12 2qanH1 LEU 98 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 2qanH1 LEU 98 HB3 0.01 -0.03 0.17 -0.04 1.64 1.74 2qanH1 LEU 98 HG -0.00 0.08 0.06 -0.04 1.64 1.74 2qanH1 LEU 98 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2qanH1 LEU 98 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2qanH1 GLY 99 H 0.01 0.15 -0.65 -0.55 8.43 7.39 2qanH1 GLY 99 HA2 0.15 0.18 0.88 -0.51 4.01 4.71 2qanH1 GLY 99 HA3 0.03 -0.15 0.08 -0.51 4.01 3.46 2qanH1 ILE 100 H 0.06 0.95 0.34 -0.55 8.25 9.05 2qanH1 ILE 100 HA 0.03 0.13 0.93 -0.75 4.18 4.52 2qanH1 ILE 100 HB 0.09 -0.20 0.05 -0.04 1.89 1.78 2qanH1 ILE 100 HG12 0.49 0.08 -0.08 -0.04 1.49 1.94 2qanH1 ILE 100 HG13 0.03 0.41 0.17 -0.04 1.21 1.78 2qanH1 ILE 100 HG23 0.17 0.04 -0.23 -0.04 0.93 0.87 2qanH1 ILE 100 HD13 0.03 -0.06 -0.25 -0.04 0.88 0.56 2qanH1 ALA 101 H 0.02 0.04 0.17 -0.55 8.40 8.08 2qanH1 ALA 101 HA 0.14 0.31 1.09 -0.75 4.34 5.13 2qanH1 ALA 101 HB3 0.04 -0.00 0.06 -0.04 1.41 1.46 2qanH1 VAL 102 H 0.04 0.22 0.13 -0.55 8.24 8.08 2qanH1 VAL 102 HA 0.01 0.15 0.53 -0.75 4.13 4.08 2qanH1 VAL 102 HB -0.02 -0.12 0.11 -0.04 2.12 2.05 2qanH1 VAL 102 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2qanH1 VAL 102 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2qanH1 VAL 103 H 0.01 0.52 0.25 -0.55 8.24 8.46 2qanH1 VAL 103 HA -0.01 0.25 0.93 -0.75 4.13 4.54 2qanH1 VAL 103 HB 0.01 -0.01 -0.11 -0.04 2.12 1.97 2qanH1 VAL 103 HG13 0.00 -0.02 -0.67 -0.04 0.97 0.23 2qanH1 VAL 103 HG23 0.04 0.03 -0.28 -0.04 0.95 0.69 2qanH1 SER 104 H -0.03 0.74 0.22 -0.55 8.46 8.83 2qanH1 SER 104 HA -0.00 0.01 0.59 -0.75 4.49 4.34 2qanH1 SER 104 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 2qanH1 SER 104 HB3 -0.03 0.04 0.25 -0.04 3.93 4.14 2qanH1 THR 105 H 0.01 0.65 0.34 -0.55 8.28 8.73 2qanH1 THR 105 HA 0.03 0.24 0.90 -0.75 4.39 4.80 2qanH1 THR 105 HB 0.02 0.01 0.05 -0.04 4.32 4.36 2qanH1 THR 105 HG23 0.01 0.05 -0.28 -0.04 1.22 0.97 2qanH1 SER 106 H 0.02 0.29 0.18 -0.55 8.46 8.41 2qanH1 SER 106 HA 0.02 0.09 0.40 -0.75 4.49 4.25 2qanH1 SER 106 HB2 0.02 0.01 0.14 -0.04 3.95 4.09 2qanH1 SER 106 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 2qanH1 LYS 107 H 0.01 -0.06 -0.68 -0.55 8.42 7.14 2qanH1 LYS 107 HA 0.01 0.21 0.82 -0.75 4.32 4.61 2qanH1 LYS 107 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 2qanH1 LYS 107 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2qanH1 LYS 107 HG2 0.01 -0.05 -0.18 -0.04 1.46 1.20 2qanH1 LYS 107 HG3 0.01 0.04 -0.04 -0.04 1.46 1.42 2qanH1 LYS 107 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2qanH1 LYS 107 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2qanH1 LYS 107 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2qanH1 LYS 107 HE3 0.01 0.16 0.09 -0.04 2.99 3.21 2qanH1 GLY 108 H 0.01 0.36 -0.10 -0.55 8.43 8.16 2qanH1 GLY 108 HA2 0.01 0.02 0.26 -0.51 4.01 3.80 2qanH1 GLY 108 HA3 0.01 0.22 0.74 -0.51 4.01 4.46 2qanH1 VAL 109 H 0.00 0.17 0.10 -0.55 8.24 7.97 2qanH1 VAL 109 HA -0.00 0.09 0.72 -0.75 4.13 4.18 2qanH1 VAL 109 HB -0.01 0.00 0.15 -0.04 2.12 2.22 2qanH1 VAL 109 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.66 2qanH1 VAL 109 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2qanH1 MET 110 H 0.00 0.38 0.21 -0.55 8.47 8.52 2qanH1 MET 110 HA 0.01 0.20 0.82 -0.75 4.52 4.79 2qanH1 MET 110 HB2 0.01 -0.17 0.16 -0.04 2.15 2.11 2qanH1 MET 110 HB3 0.01 0.04 -0.10 -0.04 2.03 1.94 2qanH1 MET 110 HG2 0.01 0.10 0.05 -0.04 2.63 2.75 2qanH1 MET 110 HG3 0.01 0.05 -0.11 -0.04 2.56 2.47 2qanH1 MET 110 HE3 0.01 0.02 -0.20 -0.04 2.10 1.88 2qanH1 THR 111 H 0.01 0.12 0.16 -0.55 8.28 8.02 2qanH1 THR 111 HA 0.02 0.16 0.67 -0.75 4.39 4.48 2qanH1 THR 111 HB 0.04 0.03 0.08 -0.04 4.32 4.42 2qanH1 THR 111 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 2qanH1 ASP 112 H 0.02 0.15 0.20 -0.55 8.40 8.23 2qanH1 ASP 112 HA 0.01 0.06 0.39 -0.75 4.63 4.34 2qanH1 ASP 112 HB2 -0.01 0.13 0.03 -0.04 2.71 2.82 2qanH1 ASP 112 HB3 0.01 0.10 0.25 -0.04 2.70 3.01 2qanH1 ARG 113 H 0.01 0.08 -0.10 -0.55 8.46 7.89 2qanH1 ARG 113 HA -0.00 0.11 0.33 -0.75 4.34 4.03 2qanH1 ARG 113 HB2 -0.00 0.08 0.12 -0.04 1.90 2.05 2qanH1 ARG 113 HB3 0.00 -0.12 0.09 -0.04 1.80 1.73 2qanH1 ARG 113 HG2 -0.00 -0.00 -0.11 -0.04 1.67 1.52 2qanH1 ARG 113 HG3 -0.00 0.07 0.00 -0.04 1.67 1.69 2qanH1 ARG 113 HD2 -0.00 0.05 -0.05 -0.04 3.22 3.17 2qanH1 ARG 113 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2qanH1 ALA 114 H 0.01 0.04 -0.14 -0.55 8.40 7.75 2qanH1 ALA 114 HA 0.00 0.06 0.36 -0.75 4.34 4.02 2qanH1 ALA 114 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2qanH1 ALA 115 H 0.01 0.49 -0.14 -0.55 8.40 8.21 2qanH1 ALA 115 HA 0.01 -0.05 0.38 -0.75 4.34 3.92 2qanH1 ALA 115 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2qanH1 ARG 116 H 0.01 0.69 -0.02 -0.55 8.46 8.59 2qanH1 ARG 116 HA 0.01 0.00 0.42 -0.75 4.34 4.01 2qanH1 ARG 116 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 2qanH1 ARG 116 HB3 -0.00 0.07 0.10 -0.04 1.80 1.93 2qanH1 ARG 116 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 2qanH1 ARG 116 HG3 0.00 0.15 0.15 -0.04 1.67 1.93 2qanH1 ARG 116 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2qanH1 ARG 116 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2qanH1 GLN 117 H 0.00 0.45 -0.22 -0.55 8.47 8.16 2qanH1 GLN 117 HA 0.00 0.05 0.55 -0.75 4.36 4.21 2qanH1 GLN 117 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 2qanH1 GLN 117 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 2qanH1 GLN 117 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 2qanH1 GLN 117 HG3 0.00 0.25 -0.06 -0.04 2.39 2.53 2qanH1 GLN 117 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 2qanH1 GLN 117 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.57 2qanH1 ALA 118 H 0.00 0.67 0.11 -0.55 8.40 8.63 2qanH1 ALA 118 HA 0.00 0.01 0.41 -0.75 4.34 4.01 2qanH1 ALA 118 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 2qanH1 GLY 119 H 0.01 0.24 -0.90 -0.55 8.43 7.23 2qanH1 GLY 119 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 2qanH1 GLY 119 HA3 0.01 0.03 0.43 -0.51 4.01 3.97 2qanH1 LEU 120 H 0.01 0.46 -0.08 -0.55 8.37 8.21 2qanH1 LEU 120 HA 0.01 0.12 0.96 -0.75 4.35 4.69 2qanH1 LEU 120 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 2qanH1 LEU 120 HB3 0.01 0.11 -0.19 -0.04 1.64 1.53 2qanH1 LEU 120 HG 0.02 0.02 -0.29 -0.04 1.64 1.35 2qanH1 LEU 120 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2qanH1 LEU 120 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 2qanH1 GLY 121 H 0.02 0.12 0.15 -0.55 8.43 8.18 2qanH1 GLY 121 HA2 0.03 0.18 0.60 -0.51 4.01 4.31 2qanH1 GLY 121 HA3 0.03 0.03 0.23 -0.51 4.01 3.78 2qanH1 GLY 122 H 0.04 0.19 0.05 -0.55 8.43 8.16 2qanH1 GLY 122 HA2 0.08 0.06 0.50 -0.51 4.01 4.14 2qanH1 GLY 122 HA3 0.03 0.18 0.25 -0.51 4.01 3.96 2qanH1 GLU 123 H -0.01 0.64 0.29 -0.55 8.60 8.98 2qanH1 GLU 123 HA -0.22 0.20 1.17 -0.75 4.29 4.69 2qanH1 GLU 123 HB2 -0.29 -0.05 0.11 -0.04 2.09 1.82 2qanH1 GLU 123 HB3 -0.14 -0.07 0.27 -0.04 1.99 2.00 2qanH1 GLU 123 HG2 -0.31 0.26 0.11 -0.04 2.34 2.36 2qanH1 GLU 123 HG3 -0.92 -0.04 0.10 -0.04 2.34 1.44 2qanH1 ILE 124 H -0.11 0.23 0.23 -0.55 8.25 8.05 2qanH1 ILE 124 HA -0.01 0.09 0.44 -0.75 4.18 3.94 2qanH1 ILE 124 HB -0.09 -0.02 0.03 -0.04 1.89 1.78 2qanH1 ILE 124 HG12 0.07 0.01 -0.03 -0.04 1.49 1.50 2qanH1 ILE 124 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 2qanH1 ILE 124 HG23 0.00 -0.03 0.01 -0.04 0.93 0.88 2qanH1 ILE 124 HD13 0.14 0.01 -0.07 -0.04 0.88 0.92 2qanH1 ILE 125 H -0.05 0.06 0.35 -0.55 8.25 8.05 2qanH1 ILE 125 HA -0.11 0.15 0.82 -0.75 4.18 4.30 2qanH1 ILE 125 HB -0.05 0.12 0.05 -0.04 1.89 1.96 2qanH1 ILE 125 HG12 -0.07 0.03 0.05 -0.04 1.49 1.45 2qanH1 ILE 125 HG13 -0.06 0.15 -0.53 -0.04 1.21 0.72 2qanH1 ILE 125 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2qanH1 ILE 125 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 2qanH1 CYS 126 H -0.06 0.25 0.36 -0.55 8.50 8.50 2qanH1 CYS 126 HA -0.24 0.12 0.50 -0.75 4.58 4.20 2qanH1 CYS 126 HB2 -0.09 0.02 -0.03 -0.04 2.97 2.84 2qanH1 CYS 126 HB3 -0.10 0.12 0.05 -0.04 2.97 2.99 2qanH1 TYR 127 H -0.05 0.53 0.16 -0.55 8.29 8.38 2qanH1 TYR 127 HA -0.06 0.25 1.14 -0.75 4.56 5.13 2qanH1 TYR 127 HB2 -0.05 -0.00 0.15 -0.04 3.06 3.12 2qanH1 TYR 127 HB3 -0.04 -0.01 0.07 -0.04 2.98 2.96 2qanH1 TYR 127 HD2 -0.03 0.14 -0.11 -0.04 7.15 7.10 2qanH1 TYR 127 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.71 2qanH1 VAL 128 H -0.04 0.08 -0.04 -0.55 8.24 7.69 2qanH1 VAL 128 HA -0.21 0.11 0.66 -0.75 4.13 3.94 2qanH1 VAL 128 HB -0.37 -0.05 0.09 -0.04 2.12 1.75 2qanH1 VAL 128 HG13 -1.21 0.04 -0.08 -0.04 0.97 -0.32 2qanH1 VAL 128 HG23 -0.20 -0.03 -0.05 -0.04 0.95 0.63 2qanH1 ALA 129 H -0.14 0.51 0.31 -0.55 8.40 8.52 2qanH1 ALA 129 HA 0.07 0.08 0.84 -0.75 4.34 4.57 2qanH1 ALA 129 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37