============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 22 0.840 -9.053 22.502 -37.019 -99.200 -91.000 PHE 27 1.000 -11.244 16.335 -44.294 -99.200 -91.000 HIS 28 0.900 -4.481 22.608 -49.359 -99.200 -91.000 HIS 55 0.900 -7.602 19.904 -20.779 -99.200 -91.000 TRP 64 1.040 -14.430 9.649 -28.805 -99.200 -91.000 TRP6 64 1.020 -16.609 8.868 -28.348 -99.200 -91.000 PHE 65 1.000 -14.059 17.758 -35.407 -99.200 -91.000 HIS 66 0.900 -8.878 17.144 -34.227 -99.200 -91.000 TYR 72 0.840 -6.542 11.791 -45.937 -99.200 -91.000 HIS 73 0.900 -7.290 6.831 -44.229 -99.200 -91.000 HIS 84 0.900 -25.289 -3.609 -32.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7wH1 ASP 4 HA 0.02 0.07 0.22 -0.75 4.63 4.19 2a7wH1 ASP 4 HB2 0.03 0.08 0.03 -0.04 2.71 2.82 2a7wH1 ASP 4 HB3 0.03 0.10 0.08 -0.04 2.70 2.86 2a7wH1 VAL 5 H 0.05 -0.17 0.21 -0.55 8.24 7.77 2a7wH1 VAL 5 HA 0.04 0.25 0.82 -0.75 4.13 4.49 2a7wH1 VAL 5 HB 0.07 -0.04 0.07 -0.04 2.12 2.17 2a7wH1 VAL 5 HG13 0.05 0.02 -0.03 -0.04 0.97 0.96 2a7wH1 VAL 5 HG23 0.03 0.02 -0.16 -0.04 0.95 0.81 2a7wH1 LEU 6 H 0.07 0.05 0.22 -0.55 8.37 8.16 2a7wH1 LEU 6 HA 0.11 0.17 0.51 -0.75 4.35 4.38 2a7wH1 LEU 6 HB2 0.07 -0.01 0.10 -0.04 1.64 1.76 2a7wH1 LEU 6 HB3 0.09 0.07 0.06 -0.04 1.64 1.82 2a7wH1 LEU 6 HG 0.12 -0.08 0.12 -0.04 1.64 1.76 2a7wH1 LEU 6 HD13 0.13 0.03 0.01 -0.04 0.93 1.06 2a7wH1 LEU 6 HD23 0.23 0.03 -0.01 -0.04 0.89 1.09 2a7wH1 LYS 7 H 0.05 0.10 -0.06 -0.55 8.42 7.96 2a7wH1 LYS 7 HA 0.03 0.04 0.36 -0.75 4.32 4.00 2a7wH1 LYS 7 HB2 0.03 0.13 -0.02 -0.04 1.87 1.97 2a7wH1 LYS 7 HB3 0.03 0.05 -0.05 -0.04 1.79 1.77 2a7wH1 LYS 7 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 2a7wH1 LYS 7 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2a7wH1 LYS 7 HD2 0.02 0.17 0.00 -0.04 1.69 1.85 2a7wH1 LYS 7 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2a7wH1 LYS 7 HE2 0.02 -0.07 0.01 -0.04 2.99 2.90 2a7wH1 LYS 7 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 2a7wH1 ASN 8 H 0.04 0.11 -0.48 -0.55 8.53 7.66 2a7wH1 ASN 8 HA 0.04 0.07 0.35 -0.75 4.76 4.47 2a7wH1 ASN 8 HB2 0.05 0.14 0.03 -0.04 2.88 3.06 2a7wH1 ASN 8 HB3 0.04 0.01 0.01 -0.04 2.79 2.81 2a7wH1 ASN 8 HD21 0.02 0.06 -0.04 -0.04 7.03 7.04 2a7wH1 ASN 8 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2a7wH1 ILE 9 H 0.07 0.33 -0.23 -0.55 8.25 7.87 2a7wH1 ILE 9 HA 0.11 0.03 0.40 -0.75 4.18 3.96 2a7wH1 ILE 9 HB 0.12 0.08 0.21 -0.04 1.89 2.26 2a7wH1 ILE 9 HG12 0.12 -0.03 0.04 -0.04 1.49 1.58 2a7wH1 ILE 9 HG13 0.09 0.25 0.15 -0.04 1.21 1.66 2a7wH1 ILE 9 HG23 0.25 -0.00 -0.06 -0.04 0.93 1.09 2a7wH1 ILE 9 HD13 0.15 -0.03 -0.02 -0.04 0.88 0.94 2a7wH1 ALA 10 H 0.06 0.65 -0.08 -0.55 8.40 8.49 2a7wH1 ALA 10 HA 0.04 0.05 0.40 -0.75 4.34 4.07 2a7wH1 ALA 10 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 2a7wH1 ASP 11 H 0.04 0.65 -0.08 -0.55 8.40 8.46 2a7wH1 ASP 11 HA 0.02 0.01 0.37 -0.75 4.63 4.28 2a7wH1 ASP 11 HB2 0.03 0.11 0.15 -0.04 2.71 2.96 2a7wH1 ASP 11 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 2a7wH1 THR 12 H 0.06 0.51 -0.28 -0.55 8.28 8.02 2a7wH1 THR 12 HA 0.05 -0.01 0.41 -0.75 4.39 4.09 2a7wH1 THR 12 HB 0.10 0.14 0.14 -0.04 4.32 4.66 2a7wH1 THR 12 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.21 2a7wH1 LEU 13 H 0.08 0.52 -0.14 -0.55 8.37 8.28 2a7wH1 LEU 13 HA 0.16 -0.04 0.39 -0.75 4.35 4.11 2a7wH1 LEU 13 HB2 0.08 0.13 0.23 -0.04 1.64 2.03 2a7wH1 LEU 13 HB3 0.21 -0.02 0.02 -0.04 1.64 1.81 2a7wH1 LEU 13 HG 0.06 0.24 0.05 -0.04 1.64 1.95 2a7wH1 LEU 13 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.77 2a7wH1 LEU 13 HD23 -0.11 -0.03 0.01 -0.04 0.89 0.73 2a7wH1 GLU 14 H 0.04 0.63 0.01 -0.55 8.60 8.74 2a7wH1 GLU 14 HA -0.06 0.05 0.37 -0.75 4.29 3.90 2a7wH1 GLU 14 HB2 0.00 0.06 0.11 -0.04 2.09 2.21 2a7wH1 GLU 14 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 2a7wH1 GLU 14 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 2a7wH1 GLU 14 HG3 0.01 0.14 0.06 -0.04 2.34 2.51 2a7wH1 ALA 15 H 0.03 0.45 -0.36 -0.55 8.40 7.98 2a7wH1 ALA 15 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 2a7wH1 ALA 15 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 2a7wH1 ARG 16 H 0.07 0.51 -0.11 -0.55 8.46 8.38 2a7wH1 ARG 16 HA 0.04 0.08 0.59 -0.75 4.34 4.30 2a7wH1 ARG 16 HB2 0.10 -0.13 0.11 -0.04 1.90 1.94 2a7wH1 ARG 16 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 2a7wH1 ARG 16 HG2 0.12 0.43 0.13 -0.04 1.67 2.31 2a7wH1 ARG 16 HG3 0.20 0.07 -0.14 -0.04 1.67 1.76 2a7wH1 ARG 16 HD2 0.12 -0.05 -0.05 -0.04 3.22 3.19 2a7wH1 ARG 16 HD3 0.10 -0.19 -0.05 -0.04 3.22 3.03 2a7wH1 ARG 17 H -0.03 0.35 -0.87 -0.55 8.46 7.36 2a7wH1 ARG 17 HA -0.49 0.02 0.31 -0.75 4.34 3.42 2a7wH1 ARG 17 HB2 -0.25 -0.03 0.14 -0.04 1.90 1.72 2a7wH1 ARG 17 HB3 -0.15 0.07 0.13 -0.04 1.80 1.81 2a7wH1 ARG 17 HG2 -0.26 -0.02 -0.01 -0.04 1.67 1.33 2a7wH1 ARG 17 HG3 -0.29 -0.03 -0.30 -0.04 1.67 1.02 2a7wH1 ARG 17 HD2 -1.47 -0.02 0.01 -0.04 3.22 1.71 2a7wH1 ARG 17 HD3 -0.58 0.09 -0.06 -0.04 3.22 2.63 2a7wH1 GLU 18 H -0.06 0.18 -0.25 -0.55 8.60 7.92 2a7wH1 GLU 18 HA -0.02 0.24 0.86 -0.75 4.29 4.62 2a7wH1 GLU 18 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.08 2a7wH1 GLU 18 HB3 -0.03 -0.03 0.18 -0.04 1.99 2.07 2a7wH1 GLU 18 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.27 2a7wH1 GLU 18 HG3 -0.13 -0.00 -0.31 -0.04 2.34 1.85 2a7wH1 ALA 19 H 0.04 0.41 -0.41 -0.55 8.40 7.89 2a7wH1 ALA 19 HA 0.01 0.12 0.67 -0.75 4.34 4.39 2a7wH1 ALA 19 HB3 0.04 -0.03 0.10 -0.04 1.41 1.48 2a7wH1 ALA 20 H 0.01 0.06 0.14 -0.55 8.40 8.06 2a7wH1 ALA 20 HA -0.04 0.22 0.53 -0.75 4.34 4.31 2a7wH1 ALA 20 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 2a7wH1 PRO 21 HA -0.03 0.17 0.22 -0.51 4.44 4.29 2a7wH1 PRO 21 HB2 -0.15 -0.03 0.03 -0.04 2.28 2.09 2a7wH1 PRO 21 HB3 -0.27 0.07 0.08 -0.04 2.02 1.86 2a7wH1 PRO 21 HG2 -0.49 0.03 0.09 -0.04 2.03 1.61 2a7wH1 PRO 21 HG3 -0.65 0.15 0.09 -0.04 2.03 1.58 2a7wH1 PRO 21 HD2 -0.11 0.02 0.21 -0.04 3.68 3.76 2a7wH1 PRO 21 HD3 -0.12 0.25 0.26 -0.04 3.65 4.00 2a7wH1 GLN 22 H -0.03 0.06 -0.29 -0.55 8.47 7.66 2a7wH1 GLN 22 HA 0.02 0.19 0.61 -0.75 4.36 4.43 2a7wH1 GLN 22 HB2 -0.00 -0.02 -0.03 -0.04 2.15 2.06 2a7wH1 GLN 22 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2a7wH1 GLN 22 HG2 -0.02 -0.05 -0.04 -0.04 2.40 2.25 2a7wH1 GLN 22 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 2a7wH1 GLN 22 HE21 0.03 0.04 -0.11 -0.04 6.97 6.88 2a7wH1 GLN 22 HE22 -0.02 -0.06 -0.21 -0.04 7.69 7.35 2a7wH1 SER 23 H 0.01 0.21 -0.44 -0.55 8.46 7.69 2a7wH1 SER 23 HA 0.02 0.01 0.34 -0.75 4.49 4.10 2a7wH1 SER 23 HB2 0.02 -0.18 0.18 -0.04 3.95 3.93 2a7wH1 SER 23 HB3 0.03 0.27 0.15 -0.04 3.93 4.35 2a7wH1 SER 24 H 0.05 0.27 -0.13 -0.55 8.46 8.10 2a7wH1 SER 24 HA 0.07 0.22 0.61 -0.75 4.49 4.64 2a7wH1 SER 24 HB2 0.06 0.16 -0.17 -0.04 3.95 3.97 2a7wH1 SER 24 HB3 0.07 -0.08 -0.03 -0.04 3.93 3.85 2a7wH1 TYR 25 H 0.19 0.18 0.16 -0.55 8.29 8.27 2a7wH1 TYR 25 HA 0.03 0.18 0.59 -0.75 4.56 4.60 2a7wH1 TYR 25 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 2a7wH1 TYR 25 HB3 0.03 -0.04 0.18 -0.04 2.98 3.11 2a7wH1 TYR 25 HD2 0.06 -0.01 0.00 -0.04 7.15 7.17 2a7wH1 TYR 25 HE2 0.15 0.03 -0.03 -0.04 6.85 6.95 2a7wH1 VAL 26 H 0.08 0.09 0.04 -0.55 8.24 7.90 2a7wH1 VAL 26 HA -0.44 0.10 0.36 -0.75 4.13 3.40 2a7wH1 VAL 26 HB 0.05 -0.01 0.02 -0.04 2.12 2.14 2a7wH1 VAL 26 HG13 -0.21 0.04 -0.05 -0.04 0.97 0.71 2a7wH1 VAL 26 HG23 0.23 -0.00 0.05 -0.04 0.95 1.18 2a7wH1 ALA 27 H 0.02 -0.09 -0.55 -0.55 8.40 7.24 2a7wH1 ALA 27 HA 0.21 0.24 0.37 -0.75 4.34 4.40 2a7wH1 ALA 27 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.37 2a7wH1 SER 28 H -0.02 0.29 -0.21 -0.55 8.46 7.97 2a7wH1 SER 28 HA 0.07 0.03 0.49 -0.75 4.49 4.33 2a7wH1 SER 28 HB2 0.05 -0.10 0.10 -0.04 3.95 3.96 2a7wH1 SER 28 HB3 0.05 0.19 0.24 -0.04 3.93 4.37 2a7wH1 LEU 29 H -0.25 0.44 -0.22 -0.55 8.37 7.79 2a7wH1 LEU 29 HA -0.13 -0.01 0.40 -0.75 4.35 3.86 2a7wH1 LEU 29 HB2 -0.51 0.12 0.16 -0.04 1.64 1.36 2a7wH1 LEU 29 HB3 -0.39 0.03 -0.07 -0.04 1.64 1.16 2a7wH1 LEU 29 HG -0.58 -0.01 -0.02 -0.04 1.64 0.99 2a7wH1 LEU 29 HD13 -0.23 -0.01 -0.02 -0.04 0.93 0.63 2a7wH1 LEU 29 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.62 2a7wH1 PHE 30 H -0.17 0.50 -0.05 -0.55 8.34 8.08 2a7wH1 PHE 30 HA 0.06 -0.04 0.34 -0.75 4.62 4.23 2a7wH1 PHE 30 HB2 0.03 0.10 0.21 -0.04 3.15 3.45 2a7wH1 PHE 30 HB3 0.07 0.07 0.09 -0.04 3.06 3.25 2a7wH1 PHE 30 HD2 0.08 -0.01 -0.03 -0.04 7.28 7.28 2a7wH1 PHE 30 HE2 0.02 0.05 -0.06 -0.04 7.38 7.35 2a7wH1 PHE 30 HZ -0.04 -0.09 -0.05 -0.04 7.32 7.10 2a7wH1 HIS 31 H 0.23 0.41 -0.37 -0.55 8.41 8.14 2a7wH1 HIS 31 HA 0.09 0.03 0.43 -0.75 4.63 4.43 2a7wH1 HIS 31 HB2 0.06 0.05 0.10 -0.04 3.26 3.44 2a7wH1 HIS 31 HB3 0.04 0.08 0.15 -0.04 3.20 3.43 2a7wH1 HIS 31 HD2 0.03 0.02 0.06 -0.04 6.97 7.05 2a7wH1 HIS 31 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 2a7wH1 LYS 32 H 0.05 0.46 -0.12 -0.55 8.42 8.26 2a7wH1 LYS 32 HA -0.10 -0.03 0.50 -0.75 4.32 3.94 2a7wH1 LYS 32 HB2 -0.03 0.13 0.23 -0.04 1.87 2.16 2a7wH1 LYS 32 HB3 -0.03 -0.18 0.05 -0.04 1.79 1.59 2a7wH1 LYS 32 HG2 0.02 -0.09 0.06 -0.04 1.46 1.40 2a7wH1 LYS 32 HG3 0.05 0.27 0.12 -0.04 1.46 1.86 2a7wH1 LYS 32 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.57 2a7wH1 LYS 32 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 2a7wH1 LYS 32 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.94 2a7wH1 LYS 32 HE3 0.06 0.05 -0.05 -0.04 2.99 3.00 2a7wH1 GLY 33 H -0.00 0.57 -0.11 -0.55 8.43 8.34 2a7wH1 GLY 33 HA2 0.04 0.15 0.27 -0.51 4.01 3.97 2a7wH1 GLY 33 HA3 -0.04 0.13 0.98 -0.51 4.01 4.57 2a7wH1 GLU 34 H -0.15 0.20 0.17 -0.55 8.60 8.27 2a7wH1 GLU 34 HA -0.71 0.13 0.41 -0.75 4.29 3.36 2a7wH1 GLU 34 HB2 -0.15 0.09 0.16 -0.04 2.09 2.15 2a7wH1 GLU 34 HB3 -0.07 -0.08 0.16 -0.04 1.99 1.96 2a7wH1 GLU 34 HG2 -0.08 -0.05 -0.15 -0.04 2.34 2.01 2a7wH1 GLU 34 HG3 -0.14 0.06 0.03 -0.04 2.34 2.25 2a7wH1 ASP 35 H -0.08 0.15 -0.05 -0.55 8.40 7.88 2a7wH1 ASP 35 HA -0.05 0.05 0.38 -0.75 4.63 4.26 2a7wH1 ASP 35 HB2 -0.04 0.04 0.08 -0.04 2.71 2.76 2a7wH1 ASP 35 HB3 -0.03 0.03 -0.02 -0.04 2.70 2.64 2a7wH1 ALA 36 H -0.07 0.20 -0.35 -0.55 8.40 7.63 2a7wH1 ALA 36 HA -0.04 -0.01 0.29 -0.75 4.34 3.83 2a7wH1 ALA 36 HB3 -0.05 0.07 -0.01 -0.04 1.41 1.38 2a7wH1 ILE 37 H -0.14 0.41 -0.39 -0.55 8.25 7.59 2a7wH1 ILE 37 HA -0.06 0.03 0.53 -0.75 4.18 3.93 2a7wH1 ILE 37 HB -0.20 0.12 0.14 -0.04 1.89 1.91 2a7wH1 ILE 37 HG12 -0.20 -0.08 -0.11 -0.04 1.49 1.05 2a7wH1 ILE 37 HG13 -0.20 0.24 -0.02 -0.04 1.21 1.19 2a7wH1 ILE 37 HG23 -0.07 -0.03 -0.13 -0.04 0.93 0.66 2a7wH1 ILE 37 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.37 2a7wH1 LEU 38 H -0.08 0.59 0.05 -0.55 8.37 8.38 2a7wH1 LEU 38 HA -0.02 0.02 0.44 -0.75 4.35 4.04 2a7wH1 LEU 38 HB2 -0.03 0.07 0.15 -0.04 1.64 1.78 2a7wH1 LEU 38 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2a7wH1 LEU 38 HG -0.05 0.19 0.01 -0.04 1.64 1.74 2a7wH1 LEU 38 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2a7wH1 LEU 38 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2a7wH1 LYS 39 H -0.04 0.62 -0.17 -0.55 8.42 8.27 2a7wH1 LYS 39 HA -0.02 0.00 0.38 -0.75 4.32 3.92 2a7wH1 LYS 39 HB2 -0.03 0.18 0.11 -0.04 1.87 2.09 2a7wH1 LYS 39 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 2a7wH1 LYS 39 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.37 2a7wH1 LYS 39 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2a7wH1 LYS 39 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 2a7wH1 LYS 39 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2a7wH1 LYS 39 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2a7wH1 LYS 39 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 2a7wH1 LYS 40 H -0.06 0.40 -0.25 -0.55 8.42 7.95 2a7wH1 LYS 40 HA -0.12 -0.03 0.40 -0.75 4.32 3.81 2a7wH1 LYS 40 HB2 -0.09 0.15 0.20 -0.04 1.87 2.09 2a7wH1 LYS 40 HB3 -0.27 0.11 0.07 -0.04 1.79 1.66 2a7wH1 LYS 40 HG2 -0.74 0.01 0.02 -0.04 1.46 0.71 2a7wH1 LYS 40 HG3 -0.70 -0.06 0.03 -0.04 1.46 0.69 2a7wH1 LYS 40 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2a7wH1 LYS 40 HD3 -0.08 -0.05 0.01 -0.04 1.68 1.52 2a7wH1 LYS 40 HE2 0.01 0.11 0.05 -0.04 2.99 3.12 2a7wH1 LYS 40 HE3 0.18 0.01 0.01 -0.04 2.99 3.15 2a7wH1 VAL 41 H -0.04 0.47 -0.19 -0.55 8.24 7.93 2a7wH1 VAL 41 HA 0.03 0.03 0.33 -0.75 4.13 3.77 2a7wH1 VAL 41 HB 0.01 0.08 0.14 -0.04 2.12 2.31 2a7wH1 VAL 41 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 2a7wH1 VAL 41 HG23 0.05 0.07 -0.11 -0.04 0.95 0.92 2a7wH1 ALA 42 H -0.01 0.60 -0.15 -0.55 8.40 8.29 2a7wH1 ALA 42 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 2a7wH1 ALA 42 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 2a7wH1 GLU 43 H -0.03 0.64 -0.12 -0.55 8.60 8.54 2a7wH1 GLU 43 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 2a7wH1 GLU 43 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 2a7wH1 GLU 43 HB3 -0.06 0.13 0.21 -0.04 1.99 2.24 2a7wH1 GLU 43 HG2 -0.02 -0.02 -0.21 -0.04 2.34 2.05 2a7wH1 GLU 43 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2a7wH1 GLU 44 H -0.04 0.70 -0.06 -0.55 8.60 8.66 2a7wH1 GLU 44 HA -0.01 -0.02 0.36 -0.75 4.29 3.86 2a7wH1 GLU 44 HB2 0.05 0.11 0.03 -0.04 2.09 2.24 2a7wH1 GLU 44 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 2a7wH1 GLU 44 HG2 -0.12 0.34 0.06 -0.04 2.34 2.58 2a7wH1 GLU 44 HG3 0.08 0.01 -0.26 -0.04 2.34 2.12 2a7wH1 ALA 45 H 0.01 0.46 -0.38 -0.55 8.40 7.94 2a7wH1 ALA 45 HA 0.04 0.00 0.45 -0.75 4.34 4.07 2a7wH1 ALA 45 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2a7wH1 ALA 46 H 0.01 0.58 -0.07 -0.55 8.40 8.37 2a7wH1 ALA 46 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 2a7wH1 ALA 46 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2a7wH1 GLU 47 H -0.00 0.51 -0.11 -0.55 8.60 8.46 2a7wH1 GLU 47 HA 0.02 0.03 0.40 -0.75 4.29 3.99 2a7wH1 GLU 47 HB2 -0.00 0.09 0.10 -0.04 2.09 2.24 2a7wH1 GLU 47 HB3 -0.06 0.03 0.02 -0.04 1.99 1.95 2a7wH1 GLU 47 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 2a7wH1 GLU 47 HG3 0.10 0.01 0.11 -0.04 2.34 2.52 2a7wH1 THR 48 H -0.01 0.38 -0.42 -0.55 8.28 7.67 2a7wH1 THR 48 HA -0.06 -0.05 0.39 -0.75 4.39 3.92 2a7wH1 THR 48 HB 0.01 0.23 0.16 -0.04 4.32 4.68 2a7wH1 THR 48 HG23 0.01 -0.04 -0.09 -0.04 1.22 1.06 2a7wH1 LEU 49 H 0.01 0.36 -0.31 -0.55 8.37 7.88 2a7wH1 LEU 49 HA 0.01 -0.02 0.28 -0.75 4.35 3.87 2a7wH1 LEU 49 HB2 0.01 0.17 0.23 -0.04 1.64 2.01 2a7wH1 LEU 49 HB3 0.01 -0.05 0.15 -0.04 1.64 1.71 2a7wH1 LEU 49 HG 0.01 -0.06 0.06 -0.04 1.64 1.61 2a7wH1 LEU 49 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2a7wH1 LEU 49 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 2a7wH1 ALA 51 HA 0.11 -0.15 0.30 -0.75 4.34 3.85 2a7wH1 ALA 51 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.33 2a7wH1 SER 52 H 0.01 0.69 -0.84 -0.55 8.46 7.77 2a7wH1 SER 52 HA 0.01 -0.07 0.35 -0.75 4.49 4.02 2a7wH1 SER 52 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 2a7wH1 SER 52 HB3 0.01 0.19 0.21 -0.04 3.93 4.30 2a7wH1 LYS 53 H 0.02 0.63 0.28 -0.55 8.42 8.79 2a7wH1 LYS 53 HA 0.01 0.04 0.46 -0.75 4.32 4.08 2a7wH1 LYS 53 HB2 0.01 0.25 0.13 -0.04 1.87 2.22 2a7wH1 LYS 53 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.68 2a7wH1 LYS 53 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2a7wH1 LYS 53 HG3 0.01 -0.03 0.06 -0.04 1.46 1.45 2a7wH1 LYS 53 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2a7wH1 LYS 53 HD3 0.01 0.07 0.06 -0.04 1.68 1.78 2a7wH1 LYS 53 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2a7wH1 LYS 53 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2a7wH1 ASP 54 H 0.02 0.18 -0.27 -0.55 8.40 7.79 2a7wH1 ASP 54 HA 0.01 0.12 0.49 -0.75 4.63 4.49 2a7wH1 ASP 54 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 2a7wH1 ASP 54 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 2a7wH1 LYS 55 H 0.01 0.40 -0.74 -0.55 8.42 7.54 2a7wH1 LYS 55 HA 0.01 0.10 0.29 -0.75 4.32 3.96 2a7wH1 LYS 55 HB2 0.01 0.10 -0.28 -0.04 1.87 1.65 2a7wH1 LYS 55 HB3 0.00 -0.11 0.26 -0.04 1.79 1.90 2a7wH1 LYS 55 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 2a7wH1 LYS 55 HG3 0.01 -0.00 0.10 -0.04 1.46 1.52 2a7wH1 LYS 55 HD2 0.01 0.22 0.01 -0.04 1.69 1.89 2a7wH1 LYS 55 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 2a7wH1 LYS 55 HE2 0.00 -0.07 0.02 -0.04 2.99 2.91 2a7wH1 LYS 55 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2a7wH1 ASP 56 H 0.03 0.28 -0.52 -0.55 8.40 7.64 2a7wH1 ASP 56 HA 0.02 0.09 0.51 -0.75 4.63 4.49 2a7wH1 ASP 56 HB2 0.03 0.13 0.06 -0.04 2.71 2.88 2a7wH1 ASP 56 HB3 0.09 0.03 0.20 -0.04 2.70 2.98 2a7wH1 LYS 57 H 0.01 0.57 0.16 -0.55 8.42 8.60 2a7wH1 LYS 57 HA -0.00 0.05 0.20 -0.75 4.32 3.81 2a7wH1 LYS 57 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 2a7wH1 LYS 57 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 2a7wH1 LYS 57 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 2a7wH1 LYS 57 HG3 0.00 0.28 0.14 -0.04 1.46 1.84 2a7wH1 LYS 57 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 2a7wH1 LYS 57 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2a7wH1 LYS 57 HE2 -0.00 0.00 0.03 -0.04 2.99 2.99 2a7wH1 LYS 57 HE3 0.00 0.06 0.07 -0.04 2.99 3.08 2a7wH1 LEU 58 H 0.02 0.11 -0.24 -0.55 8.37 7.70 2a7wH1 LEU 58 HA -0.01 0.13 0.60 -0.75 4.35 4.33 2a7wH1 LEU 58 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 2a7wH1 LEU 58 HB3 0.02 0.04 -0.07 -0.04 1.64 1.58 2a7wH1 LEU 58 HG -0.01 0.02 0.05 -0.04 1.64 1.65 2a7wH1 LEU 58 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2a7wH1 LEU 58 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2a7wH1 HIS 59 H 0.11 0.22 -0.06 -0.55 8.41 8.13 2a7wH1 HIS 59 HA -0.03 0.05 0.51 -0.75 4.63 4.41 2a7wH1 HIS 59 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.28 2a7wH1 HIS 59 HB3 -0.02 0.13 0.13 -0.04 3.20 3.40 2a7wH1 HIS 59 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.92 2a7wH1 HIS 59 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 2a7wH1 LEU 60 H 0.02 0.45 -0.25 -0.55 8.37 8.04 2a7wH1 LEU 60 HA -0.10 0.10 0.26 -0.75 4.35 3.85 2a7wH1 LEU 60 HB2 -0.01 0.06 -0.20 -0.04 1.64 1.44 2a7wH1 LEU 60 HB3 -0.03 0.09 0.03 -0.04 1.64 1.69 2a7wH1 LEU 60 HG -0.05 -0.04 -0.27 -0.04 1.64 1.23 2a7wH1 LEU 60 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2a7wH1 LEU 60 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2a7wH1 VAL 61 H -0.06 0.40 -0.17 -0.55 8.24 7.86 2a7wH1 VAL 61 HA -0.14 0.02 0.41 -0.75 4.13 3.67 2a7wH1 VAL 61 HB -0.06 0.11 0.14 -0.04 2.12 2.27 2a7wH1 VAL 61 HG13 -0.11 -0.01 -0.06 -0.04 0.97 0.74 2a7wH1 VAL 61 HG23 -0.07 0.03 0.07 -0.04 0.95 0.94 2a7wH1 ARG 62 H -0.07 0.38 -0.29 -0.55 8.46 7.92 2a7wH1 ARG 62 HA -0.08 0.01 0.37 -0.75 4.34 3.88 2a7wH1 ARG 62 HB2 -0.06 0.11 0.15 -0.04 1.90 2.06 2a7wH1 ARG 62 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.73 2a7wH1 ARG 62 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 2a7wH1 ARG 62 HG3 0.02 0.24 0.10 -0.04 1.67 1.98 2a7wH1 ARG 62 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2a7wH1 ARG 62 HD3 0.04 -0.01 0.00 -0.04 3.22 3.22 2a7wH1 GLU 63 H -0.20 0.61 -0.15 -0.55 8.60 8.31 2a7wH1 GLU 63 HA -0.09 0.00 0.51 -0.75 4.29 3.95 2a7wH1 GLU 63 HB2 -0.19 0.11 0.08 -0.04 2.09 2.05 2a7wH1 GLU 63 HB3 -0.12 0.02 -0.04 -0.04 1.99 1.82 2a7wH1 GLU 63 HG2 -0.78 0.19 0.03 -0.04 2.34 1.75 2a7wH1 GLU 63 HG3 -0.44 0.05 -0.15 -0.04 2.34 1.76 2a7wH1 VAL 64 H -0.13 0.79 0.08 -0.55 8.24 8.43 2a7wH1 VAL 64 HA -0.03 0.03 0.41 -0.75 4.13 3.78 2a7wH1 VAL 64 HB -0.23 0.07 0.14 -0.04 2.12 2.06 2a7wH1 VAL 64 HG13 -0.46 -0.02 -0.09 -0.04 0.97 0.35 2a7wH1 VAL 64 HG23 -0.05 0.03 0.04 -0.04 0.95 0.92 2a7wH1 ALA 65 H -0.18 0.50 -0.43 -0.55 8.40 7.75 2a7wH1 ALA 65 HA -0.28 -0.02 0.41 -0.75 4.34 3.70 2a7wH1 ALA 65 HB3 -0.13 0.04 0.10 -0.04 1.41 1.37 2a7wH1 ASP 66 H -0.01 0.47 -0.06 -0.55 8.40 8.25 2a7wH1 ASP 66 HA 0.17 -0.02 0.43 -0.75 4.63 4.45 2a7wH1 ASP 66 HB2 0.02 0.17 0.23 -0.04 2.71 3.09 2a7wH1 ASP 66 HB3 0.09 0.04 0.10 -0.04 2.70 2.89 2a7wH1 LEU 67 H 0.12 0.63 -0.31 -0.55 8.37 8.26 2a7wH1 LEU 67 HA 0.20 0.00 0.35 -0.75 4.35 4.15 2a7wH1 LEU 67 HB2 0.12 0.04 -0.05 -0.04 1.64 1.70 2a7wH1 LEU 67 HB3 0.23 0.15 0.19 -0.04 1.64 2.18 2a7wH1 LEU 67 HG 0.26 -0.03 -0.22 -0.04 1.64 1.61 2a7wH1 LEU 67 HD13 0.10 -0.04 -0.05 -0.04 0.93 0.90 2a7wH1 LEU 67 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.98 2a7wH1 TRP 68 H 0.44 0.69 0.06 -0.55 7.97 8.60 2a7wH1 TRP 68 HA 0.06 -0.03 0.37 -0.75 4.62 4.27 2a7wH1 TRP 68 HB2 0.08 0.10 0.21 -0.04 3.23 3.57 2a7wH1 TRP 68 HB3 0.06 -0.08 0.02 -0.04 3.23 3.19 2a7wH1 TRP 68 HD1 0.04 -0.05 0.05 -0.04 7.22 7.21 2a7wH1 TRP 68 HE1 0.02 -0.02 -0.00 -0.04 10.20 10.16 2a7wH1 TRP 68 HE3 0.04 -0.03 -0.01 -0.04 7.59 7.55 2a7wH1 TRP 68 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.40 2a7wH1 TRP 68 HZ3 0.02 -0.05 -0.01 -0.04 7.13 7.05 2a7wH1 TRP 68 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 2a7wH1 PHE 69 H 0.40 0.66 -0.27 -0.55 8.34 8.58 2a7wH1 PHE 69 HA 0.09 -0.06 0.30 -0.75 4.62 4.21 2a7wH1 PHE 69 HB2 0.04 -0.01 0.10 -0.04 3.15 3.25 2a7wH1 PHE 69 HB3 0.01 0.14 0.16 -0.04 3.06 3.33 2a7wH1 PHE 69 HD2 -0.35 0.01 -0.04 -0.04 7.28 6.85 2a7wH1 PHE 69 HE2 -0.06 -0.05 -0.02 -0.04 7.38 7.21 2a7wH1 PHE 69 HZ -0.02 -0.08 -0.00 -0.04 7.32 7.17 2a7wH1 HIS 70 H 0.36 0.59 -0.05 -0.55 8.41 8.76 2a7wH1 HIS 70 HA -0.17 0.02 0.56 -0.75 4.63 4.28 2a7wH1 HIS 70 HB2 0.10 0.11 0.09 -0.04 3.26 3.51 2a7wH1 HIS 70 HB3 0.02 -0.06 0.02 -0.04 3.20 3.13 2a7wH1 HIS 70 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 2a7wH1 HIS 70 HE1 0.23 -0.06 0.01 -0.04 7.75 7.88 2a7wH1 THR 71 H 0.13 0.52 -0.40 -0.55 8.28 7.99 2a7wH1 THR 71 HA 0.04 -0.04 0.30 -0.75 4.39 3.94 2a7wH1 THR 71 HB 0.09 0.21 0.18 -0.04 4.32 4.76 2a7wH1 THR 71 HG23 -0.08 -0.02 0.08 -0.04 1.22 1.16 2a7wH1 VAL 73 HA -0.12 -0.09 0.29 -0.75 4.13 3.46 2a7wH1 VAL 73 HB -0.25 0.15 0.12 -0.04 2.12 2.10 2a7wH1 VAL 73 HG13 -0.54 -0.02 -0.10 -0.04 0.97 0.27 2a7wH1 VAL 73 HG23 -0.80 0.05 0.06 -0.04 0.95 0.22 2a7wH1 LEU 74 H -0.03 0.62 -1.21 -0.55 8.37 7.21 2a7wH1 LEU 74 HA 0.02 -0.03 0.39 -0.75 4.35 3.98 2a7wH1 LEU 74 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 2a7wH1 LEU 74 HB3 0.05 0.21 0.20 -0.04 1.64 2.06 2a7wH1 LEU 74 HG 0.25 -0.03 -0.20 -0.04 1.64 1.62 2a7wH1 LEU 74 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2a7wH1 LEU 74 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2a7wH1 LEU 75 H 0.05 0.71 0.25 -0.55 8.37 8.83 2a7wH1 LEU 75 HA 0.14 0.02 0.29 -0.75 4.35 4.04 2a7wH1 LEU 75 HB2 0.02 0.02 -0.14 -0.04 1.64 1.51 2a7wH1 LEU 75 HB3 0.03 -0.12 -0.39 -0.04 1.64 1.12 2a7wH1 LEU 75 HG 0.02 0.25 0.04 -0.04 1.64 1.91 2a7wH1 LEU 75 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.65 2a7wH1 LEU 75 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2a7wH1 THR 76 H 0.08 0.16 -0.40 -0.55 8.28 7.58 2a7wH1 THR 76 HA 0.03 0.19 0.37 -0.75 4.39 4.23 2a7wH1 THR 76 HB 0.26 0.15 0.05 -0.04 4.32 4.74 2a7wH1 THR 76 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.91 2a7wH1 TYR 77 H 0.25 0.46 -0.26 -0.55 8.29 8.20 2a7wH1 TYR 77 HA -0.16 0.04 0.47 -0.75 4.56 4.15 2a7wH1 TYR 77 HB2 0.22 0.02 0.12 -0.04 3.06 3.38 2a7wH1 TYR 77 HB3 -0.16 0.19 0.20 -0.04 2.98 3.16 2a7wH1 TYR 77 HD2 -0.42 0.06 -0.09 -0.04 7.15 6.66 2a7wH1 TYR 77 HE2 -0.07 0.04 0.02 -0.04 6.85 6.79 2a7wH1 HIS 78 H 0.11 0.39 -0.34 -0.55 8.41 8.02 2a7wH1 HIS 78 HA -0.05 0.12 0.74 -0.75 4.63 4.68 2a7wH1 HIS 78 HB2 0.06 0.04 0.10 -0.04 3.26 3.41 2a7wH1 HIS 78 HB3 0.02 -0.06 0.17 -0.04 3.20 3.29 2a7wH1 HIS 78 HD2 0.10 -0.00 -0.13 -0.04 6.97 6.89 2a7wH1 HIS 78 HE1 0.18 -0.05 -0.02 -0.04 7.75 7.81 2a7wH1 GLY 79 H -0.05 0.44 -0.51 -0.55 8.43 7.76 2a7wH1 GLY 79 HA2 -0.05 0.04 0.33 -0.51 4.01 3.82 2a7wH1 GLY 79 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.78 2a7wH1 LEU 80 H 0.05 0.58 -0.24 -0.55 8.37 8.22 2a7wH1 LEU 80 HA 0.01 0.15 0.79 -0.75 4.35 4.54 2a7wH1 LEU 80 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 2a7wH1 LEU 80 HB3 0.01 -0.17 0.12 -0.04 1.64 1.56 2a7wH1 LEU 80 HG 0.06 0.29 -0.26 -0.04 1.64 1.69 2a7wH1 LEU 80 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2a7wH1 LEU 80 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2a7wH1 ARG 81 H 0.00 0.20 0.12 -0.55 8.46 8.22 2a7wH1 ARG 81 HA 0.01 0.15 0.33 -0.75 4.34 4.07 2a7wH1 ARG 81 HB2 0.01 -0.07 0.06 -0.04 1.90 1.86 2a7wH1 ARG 81 HB3 0.01 0.27 -0.06 -0.04 1.80 1.98 2a7wH1 ARG 81 HG2 0.00 0.05 -0.27 -0.04 1.67 1.41 2a7wH1 ARG 81 HG3 0.00 -0.16 -0.12 -0.04 1.67 1.36 2a7wH1 ARG 81 HD2 0.00 0.11 -0.14 -0.04 3.22 3.15 2a7wH1 ARG 81 HD3 0.00 0.03 -0.09 -0.04 3.22 3.11 2a7wH1 PRO 82 HA -0.03 0.09 0.37 -0.51 4.44 4.36 2a7wH1 PRO 82 HB2 0.01 -0.07 0.00 -0.04 2.28 2.19 2a7wH1 PRO 82 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2a7wH1 PRO 82 HG2 0.03 0.09 0.02 -0.04 2.03 2.13 2a7wH1 PRO 82 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 2a7wH1 PRO 82 HD2 0.01 0.12 0.15 -0.04 3.68 3.93 2a7wH1 PRO 82 HD3 0.01 0.22 0.13 -0.04 3.65 3.97 2a7wH1 GLU 83 H 0.00 0.13 -0.21 -0.55 8.60 7.98 2a7wH1 GLU 83 HA 0.00 0.01 0.37 -0.75 4.29 3.91 2a7wH1 GLU 83 HB2 0.00 0.03 0.00 -0.04 2.09 2.08 2a7wH1 GLU 83 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2a7wH1 GLU 83 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 2a7wH1 GLU 83 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2a7wH1 ASP 84 H -0.01 0.41 -0.21 -0.55 8.40 8.04 2a7wH1 ASP 84 HA -0.01 0.05 0.37 -0.75 4.63 4.28 2a7wH1 ASP 84 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 2a7wH1 ASP 84 HB3 -0.02 0.02 0.05 -0.04 2.70 2.72 2a7wH1 VAL 85 H -0.04 0.15 -0.13 -0.55 8.24 7.67 2a7wH1 VAL 85 HA -0.06 0.04 0.34 -0.75 4.13 3.70 2a7wH1 VAL 85 HB -0.11 0.07 0.13 -0.04 2.12 2.17 2a7wH1 VAL 85 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.65 2a7wH1 VAL 85 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.81 2a7wH1 VAL 86 H -0.04 0.45 -0.10 -0.55 8.24 7.99 2a7wH1 VAL 86 HA -0.04 0.00 0.27 -0.75 4.13 3.61 2a7wH1 VAL 86 HB 0.00 0.11 0.16 -0.04 2.12 2.35 2a7wH1 VAL 86 HG13 0.00 -0.02 0.08 -0.04 0.97 0.99 2a7wH1 VAL 86 HG23 -0.03 0.06 -0.08 -0.04 0.95 0.86 2a7wH1 GLU 88 HA -0.01 -0.11 0.33 -0.75 4.29 3.74 2a7wH1 GLU 88 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 2a7wH1 GLU 88 HB3 -0.03 0.08 0.13 -0.04 1.99 2.12 2a7wH1 GLU 88 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2a7wH1 GLU 88 HG3 -0.03 -0.01 -0.17 -0.04 2.34 2.10 2a7wH1 LEU 89 H -0.01 0.57 -1.38 -0.55 8.37 7.01 2a7wH1 LEU 89 HA -0.00 -0.04 0.49 -0.75 4.35 4.04 2a7wH1 LEU 89 HB2 -0.01 0.20 0.25 -0.04 1.64 2.03 2a7wH1 LEU 89 HB3 0.01 -0.09 0.04 -0.04 1.64 1.56 2a7wH1 LEU 89 HG -0.07 0.08 0.01 -0.04 1.64 1.61 2a7wH1 LEU 89 HD13 -0.12 -0.04 -0.06 -0.04 0.93 0.66 2a7wH1 LEU 89 HD23 -0.03 -0.03 0.04 -0.04 0.89 0.83 2a7wH1 HIS 90 H 0.11 0.55 0.37 -0.55 8.41 8.90 2a7wH1 HIS 90 HA -0.00 0.11 0.42 -0.75 4.63 4.40 2a7wH1 HIS 90 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 2a7wH1 HIS 90 HB3 -0.01 -0.02 -0.04 -0.04 3.20 3.09 2a7wH1 HIS 90 HD2 0.00 0.10 0.04 -0.04 6.97 7.07 2a7wH1 HIS 90 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2a7wH1 ARG 91 H 0.00 0.12 -0.29 -0.55 8.46 7.74 2a7wH1 ARG 91 HA -0.16 -0.01 0.25 -0.75 4.34 3.67 2a7wH1 ARG 91 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.83 2a7wH1 ARG 91 HB3 -0.03 0.13 0.02 -0.04 1.80 1.87 2a7wH1 ARG 91 HG2 -0.05 0.03 0.01 -0.04 1.67 1.61 2a7wH1 ARG 91 HG3 -0.08 -0.05 0.03 -0.04 1.67 1.52 2a7wH1 ARG 91 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.15 2a7wH1 ARG 91 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2a7wH1 ARG 92 H 0.01 0.25 -0.58 -0.55 8.46 7.58 2a7wH1 ARG 92 HA -0.01 0.02 0.51 -0.75 4.34 4.11 2a7wH1 ARG 92 HB2 0.01 0.06 0.26 -0.04 1.90 2.19 2a7wH1 ARG 92 HB3 0.00 -0.09 0.08 -0.04 1.80 1.75 2a7wH1 ARG 92 HG2 -0.01 -0.08 0.00 -0.04 1.67 1.55 2a7wH1 ARG 92 HG3 -0.01 0.25 0.08 -0.04 1.67 1.95 2a7wH1 ARG 92 HD2 -0.01 0.02 0.04 -0.04 3.22 3.24 2a7wH1 ARG 92 HD3 -0.00 -0.08 0.03 -0.04 3.22 3.13 2a7wH1 GLU 93 H 0.03 0.22 0.14 -0.55 8.60 8.44 2a7wH1 GLU 93 HA 0.03 -0.02 0.52 -0.75 4.29 4.07 2a7wH1 GLU 93 HB2 0.04 0.07 0.21 -0.04 2.09 2.36 2a7wH1 GLU 93 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2a7wH1 GLU 93 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 2a7wH1 GLU 93 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2a7wH1 GLY 94 H 0.03 0.14 0.14 -0.55 8.43 8.20 2a7wH1 GLY 94 HA2 0.05 -0.05 0.20 -0.51 4.01 3.69 2a7wH1 GLY 94 HA3 0.09 0.15 0.54 -0.51 4.01 4.28