============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 17 0.840 -4.536 -10.624 4.672 -99.200 -91.000 HIS 39 0.900 -0.334 -9.299 2.044 -99.200 -91.000 TYR 49 0.840 -4.050 -6.442 -7.828 -99.200 -91.000 PHE 70 1.000 8.763 8.420 5.737 -99.200 -91.000 TYR 71 0.840 6.863 15.059 2.794 -99.200 -91.000 TYR 79 0.840 -0.277 1.972 11.840 -99.200 -91.000 PHE 81 1.000 -0.048 2.574 3.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3aA5 ASP 11 HA 0.08 -0.02 0.21 -0.75 4.63 4.15 2b3aA5 ASP 11 HB2 -0.09 -0.01 0.01 -0.04 2.71 2.57 2b3aA5 ASP 11 HB3 -0.06 0.03 0.06 -0.04 2.70 2.70 2b3aA5 CYS 12 H 0.20 0.27 0.15 -0.55 8.50 8.57 2b3aA5 CYS 12 HA 0.23 0.15 0.41 -0.75 4.58 4.61 2b3aA5 CYS 12 HB2 0.05 -0.04 -0.01 -0.04 2.97 2.93 2b3aA5 CYS 12 HB3 0.06 0.17 0.07 -0.04 2.97 3.23 2b3aA5 CYS 13 H 0.09 0.58 0.31 -0.55 8.50 8.93 2b3aA5 CYS 13 HA -0.08 0.16 0.75 -0.75 4.58 4.66 2b3aA5 CYS 13 HB2 -0.25 -0.03 0.00 -0.04 2.97 2.65 2b3aA5 CYS 13 HB3 -0.21 0.06 -0.07 -0.04 2.97 2.71 2b3aA5 ILE 14 H -0.13 0.21 0.14 -0.55 8.25 7.92 2b3aA5 ILE 14 HA -0.12 0.22 1.07 -0.75 4.18 4.60 2b3aA5 ILE 14 HB -0.17 -0.01 0.15 -0.04 1.89 1.82 2b3aA5 ILE 14 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.29 2b3aA5 ILE 14 HG13 -0.05 -0.09 -0.18 -0.04 1.21 0.84 2b3aA5 ILE 14 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.66 2b3aA5 ILE 14 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 2b3aA5 ILE 15 H -0.18 0.71 0.36 -0.55 8.25 8.60 2b3aA5 ILE 15 HA -0.45 0.19 0.91 -0.75 4.18 4.07 2b3aA5 ILE 15 HB 0.15 0.08 0.08 -0.04 1.89 2.16 2b3aA5 ILE 15 HG12 -0.17 0.30 0.08 -0.04 1.49 1.66 2b3aA5 ILE 15 HG13 -0.16 -0.03 -0.36 -0.04 1.21 0.62 2b3aA5 ILE 15 HG23 -0.07 -0.01 -0.35 -0.04 0.93 0.46 2b3aA5 ILE 15 HD13 -0.62 -0.02 -0.17 -0.04 0.88 0.03 2b3aA5 ARG 16 H 0.22 0.51 0.34 -0.55 8.46 8.99 2b3aA5 ARG 16 HA 0.08 0.21 0.93 -0.75 4.34 4.81 2b3aA5 ARG 16 HB2 0.30 -0.01 -0.05 -0.04 1.90 2.09 2b3aA5 ARG 16 HB3 0.31 0.04 0.09 -0.04 1.80 2.21 2b3aA5 ARG 16 HG2 0.17 -0.01 -0.18 -0.04 1.67 1.61 2b3aA5 ARG 16 HG3 0.14 0.05 -0.13 -0.04 1.67 1.69 2b3aA5 ARG 16 HD2 0.15 -0.05 -0.13 -0.04 3.22 3.15 2b3aA5 ARG 16 HD3 0.12 -0.09 -0.11 -0.04 3.22 3.10 2b3aA5 VAL 17 H 0.15 0.58 0.35 -0.55 8.24 8.77 2b3aA5 VAL 17 HA 0.17 0.27 1.14 -0.75 4.13 4.96 2b3aA5 VAL 17 HB 0.24 -0.03 0.13 -0.04 2.12 2.42 2b3aA5 VAL 17 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 2b3aA5 VAL 17 HG23 -0.03 -0.02 -0.23 -0.04 0.95 0.63 2b3aA5 SER 18 H 0.13 0.95 0.47 -0.55 8.46 9.47 2b3aA5 SER 18 HA 0.40 0.09 0.86 -0.75 4.49 5.09 2b3aA5 SER 18 HB2 0.21 0.01 0.09 -0.04 3.95 4.22 2b3aA5 SER 18 HB3 0.19 -0.08 -0.10 -0.04 3.93 3.91 2b3aA5 LEU 19 H 0.21 0.18 0.21 -0.55 8.37 8.42 2b3aA5 LEU 19 HA -0.11 0.16 0.99 -0.75 4.35 4.63 2b3aA5 LEU 19 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.60 2b3aA5 LEU 19 HB3 -0.12 -0.06 0.11 -0.04 1.64 1.53 2b3aA5 LEU 19 HG -0.57 -0.04 -0.09 -0.04 1.64 0.89 2b3aA5 LEU 19 HD13 -0.31 0.04 -0.00 -0.04 0.93 0.61 2b3aA5 LEU 19 HD23 -0.47 0.03 -0.03 -0.04 0.89 0.37 2b3aA5 ASP 20 H -0.01 0.39 0.26 -0.55 8.40 8.50 2b3aA5 ASP 20 HA 0.05 0.08 0.32 -0.75 4.63 4.32 2b3aA5 ASP 20 HB2 0.06 0.19 0.24 -0.04 2.71 3.16 2b3aA5 ASP 20 HB3 0.07 -0.05 0.13 -0.04 2.70 2.81 2b3aA5 VAL 21 H 0.03 0.03 -0.28 -0.55 8.24 7.47 2b3aA5 VAL 21 HA 0.05 0.09 0.41 -0.75 4.13 3.92 2b3aA5 VAL 21 HB 0.03 -0.04 0.07 -0.04 2.12 2.15 2b3aA5 VAL 21 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 2b3aA5 VAL 21 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 2b3aA5 ASP 22 H 0.12 0.46 -0.50 -0.55 8.40 7.93 2b3aA5 ASP 22 HA 0.07 0.13 0.64 -0.75 4.63 4.71 2b3aA5 ASP 22 HB2 0.12 0.09 -0.11 -0.04 2.71 2.77 2b3aA5 ASP 22 HB3 0.17 -0.10 0.11 -0.04 2.70 2.84 2b3aA5 ASN 23 H 0.05 0.26 -0.02 -0.55 8.53 8.27 2b3aA5 ASN 23 HA 0.05 0.08 0.30 -0.75 4.76 4.42 2b3aA5 ASN 23 HB2 0.03 0.05 0.09 -0.04 2.88 3.00 2b3aA5 ASN 23 HB3 0.02 -0.00 0.03 -0.04 2.79 2.80 2b3aA5 ASN 23 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2b3aA5 ASN 23 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2b3aA5 GLY 24 H 0.04 0.04 -0.77 -0.55 8.43 7.19 2b3aA5 GLY 24 HA2 0.04 0.10 0.62 -0.51 4.01 4.26 2b3aA5 GLY 24 HA3 0.02 0.04 0.21 -0.51 4.01 3.77 2b3aA5 ASN 25 H 0.06 0.26 0.03 -0.55 8.53 8.33 2b3aA5 ASN 25 HA -0.07 0.21 0.74 -0.75 4.76 4.88 2b3aA5 ASN 25 HB2 -0.05 -0.06 0.01 -0.04 2.88 2.74 2b3aA5 ASN 25 HB3 -0.11 -0.06 0.09 -0.04 2.79 2.67 2b3aA5 ASN 25 HD21 -0.12 -0.04 0.02 -0.04 7.03 6.86 2b3aA5 ASN 25 HD22 -0.21 0.01 0.01 -0.04 7.74 7.51 2b3aA5 MET 26 H 0.05 -0.06 -0.02 -0.55 8.47 7.89 2b3aA5 MET 26 HA 0.09 -0.10 0.29 -0.75 4.52 4.06 2b3aA5 MET 26 HB2 0.02 -0.05 -0.10 -0.04 2.15 1.98 2b3aA5 MET 26 HB3 -0.02 0.28 0.33 -0.04 2.03 2.57 2b3aA5 MET 26 HG2 0.03 0.11 -0.22 -0.04 2.63 2.50 2b3aA5 MET 26 HG3 0.08 -0.08 -0.13 -0.04 2.56 2.38 2b3aA5 MET 26 HE3 0.07 -0.00 -0.09 -0.04 2.10 2.04 2b3aA5 TYR 27 H 0.25 0.17 0.11 -0.55 8.29 8.28 2b3aA5 TYR 27 HA -0.00 0.21 0.81 -0.75 4.56 4.83 2b3aA5 TYR 27 HB2 0.16 0.27 0.39 -0.04 3.06 3.84 2b3aA5 TYR 27 HB3 -0.16 0.03 0.15 -0.04 2.98 2.96 2b3aA5 TYR 27 HD2 0.01 -0.04 0.09 -0.04 7.15 7.17 2b3aA5 TYR 27 HE2 0.04 -0.00 0.04 -0.04 6.85 6.89 2b3aA5 LYS 28 H 0.19 0.35 0.33 -0.55 8.42 8.73 2b3aA5 LYS 28 HA 0.03 0.25 1.05 -0.75 4.32 4.90 2b3aA5 LYS 28 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 2b3aA5 LYS 28 HB3 -0.05 0.04 -0.12 -0.04 1.79 1.61 2b3aA5 LYS 28 HG2 -0.20 -0.05 -0.01 -0.04 1.46 1.15 2b3aA5 LYS 28 HG3 0.04 -0.04 -0.20 -0.04 1.46 1.22 2b3aA5 LYS 28 HD2 -0.04 0.01 -0.21 -0.04 1.69 1.40 2b3aA5 LYS 28 HD3 -0.03 0.00 -0.09 -0.04 1.68 1.52 2b3aA5 LYS 28 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 2b3aA5 LYS 28 HE3 -0.26 -0.01 -0.05 -0.04 2.99 2.64 2b3aA5 SER 29 H 0.01 0.19 0.22 -0.55 8.46 8.32 2b3aA5 SER 29 HA -0.01 0.32 1.14 -0.75 4.49 5.19 2b3aA5 SER 29 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.87 2b3aA5 SER 29 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 2b3aA5 ILE 30 H -0.07 0.55 0.27 -0.55 8.25 8.45 2b3aA5 ILE 30 HA -0.04 0.12 0.78 -0.75 4.18 4.28 2b3aA5 ILE 30 HB -0.10 -0.05 -0.11 -0.04 1.89 1.59 2b3aA5 ILE 30 HG12 -0.05 0.00 -0.23 -0.04 1.49 1.17 2b3aA5 ILE 30 HG13 -0.06 -0.03 -0.16 -0.04 1.21 0.92 2b3aA5 ILE 30 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.80 2b3aA5 ILE 30 HD13 0.01 0.04 -0.31 -0.04 0.88 0.58 2b3aA5 LEU 31 H -0.04 0.18 0.15 -0.55 8.37 8.12 2b3aA5 LEU 31 HA -0.06 0.34 1.22 -0.75 4.35 5.09 2b3aA5 LEU 31 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.59 2b3aA5 LEU 31 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 2b3aA5 LEU 31 HG -0.01 0.05 -0.09 -0.04 1.64 1.55 2b3aA5 LEU 31 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2b3aA5 LEU 31 HD23 0.02 0.01 -0.33 -0.04 0.89 0.55 2b3aA5 VAL 32 H -0.01 0.75 0.33 -0.55 8.24 8.76 2b3aA5 VAL 32 HA 0.02 0.17 0.94 -0.75 4.13 4.50 2b3aA5 VAL 32 HB -0.06 0.01 -0.19 -0.04 2.12 1.84 2b3aA5 VAL 32 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 2b3aA5 VAL 32 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 2b3aA5 THR 33 H 0.05 0.14 0.15 -0.55 8.28 8.08 2b3aA5 THR 33 HA 0.14 0.27 0.85 -0.75 4.39 4.89 2b3aA5 THR 33 HB -0.06 -0.05 0.11 -0.04 4.32 4.28 2b3aA5 THR 33 HG23 0.01 0.09 -0.01 -0.04 1.22 1.27 2b3aA5 SER 34 H -0.47 0.27 0.06 -0.55 8.46 7.77 2b3aA5 SER 34 HA -0.32 0.05 0.33 -0.75 4.49 3.80 2b3aA5 SER 34 HB2 -0.41 0.02 0.06 -0.04 3.95 3.58 2b3aA5 SER 34 HB3 -1.92 0.03 0.03 -0.04 3.93 2.03 2b3aA5 GLN 35 H -0.12 0.03 -0.39 -0.55 8.47 7.45 2b3aA5 GLN 35 HA -0.06 0.10 0.33 -0.75 4.36 3.97 2b3aA5 GLN 35 HB2 -0.06 0.00 0.06 -0.04 2.15 2.11 2b3aA5 GLN 35 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.93 2b3aA5 GLN 35 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.32 2b3aA5 GLN 35 HG3 -0.03 0.01 0.06 -0.04 2.39 2.40 2b3aA5 GLN 35 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2b3aA5 GLN 35 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 2b3aA5 ASP 36 H -0.02 0.16 -0.36 -0.55 8.40 7.64 2b3aA5 ASP 36 HA -0.00 0.21 0.74 -0.75 4.63 4.83 2b3aA5 ASP 36 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.63 2b3aA5 ASP 36 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 2b3aA5 LYS 37 H 0.01 0.08 0.18 -0.55 8.42 8.14 2b3aA5 LYS 37 HA 0.03 0.21 0.67 -0.75 4.32 4.47 2b3aA5 LYS 37 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2b3aA5 LYS 37 HB3 0.02 -0.15 -0.02 -0.04 1.79 1.59 2b3aA5 LYS 37 HG2 0.02 0.06 0.14 -0.04 1.46 1.64 2b3aA5 LYS 37 HG3 0.02 0.08 0.03 -0.04 1.46 1.54 2b3aA5 LYS 37 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2b3aA5 LYS 37 HD3 0.01 -0.08 0.05 -0.04 1.68 1.62 2b3aA5 LYS 37 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2b3aA5 LYS 37 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2b3aA5 ALA 38 H 0.04 0.30 0.20 -0.55 8.40 8.40 2b3aA5 ALA 38 HA 0.03 0.05 0.30 -0.75 4.34 3.97 2b3aA5 ALA 38 HB3 0.06 0.09 -0.05 -0.04 1.41 1.47 2b3aA5 PRO 39 HA 0.02 0.11 0.32 -0.51 4.44 4.38 2b3aA5 PRO 39 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 2b3aA5 PRO 39 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2b3aA5 PRO 39 HG2 0.01 -0.07 0.02 -0.04 2.03 1.95 2b3aA5 PRO 39 HG3 0.02 0.12 0.07 -0.04 2.03 2.19 2b3aA5 PRO 39 HD2 0.02 -0.04 0.07 -0.04 3.68 3.70 2b3aA5 PRO 39 HD3 0.03 0.15 0.11 -0.04 3.65 3.89 2b3aA5 ALA 40 H 0.01 0.16 -0.36 -0.55 8.40 7.66 2b3aA5 ALA 40 HA -0.00 0.12 0.48 -0.75 4.34 4.18 2b3aA5 ALA 40 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2b3aA5 VAL 41 H -0.00 0.37 -0.20 -0.55 8.24 7.86 2b3aA5 VAL 41 HA -0.04 0.01 0.34 -0.75 4.13 3.69 2b3aA5 VAL 41 HB -0.03 0.13 0.08 -0.04 2.12 2.25 2b3aA5 VAL 41 HG13 -0.15 -0.00 -0.14 -0.04 0.97 0.63 2b3aA5 VAL 41 HG23 -0.01 0.07 -0.08 -0.04 0.95 0.89 2b3aA5 ILE 42 H -0.01 0.55 -0.25 -0.55 8.25 7.99 2b3aA5 ILE 42 HA -0.03 0.02 0.29 -0.75 4.18 3.70 2b3aA5 ILE 42 HB 0.01 0.16 0.15 -0.04 1.89 2.17 2b3aA5 ILE 42 HG12 0.03 0.04 -0.01 -0.04 1.49 1.50 2b3aA5 ILE 42 HG13 0.02 -0.09 -0.10 -0.04 1.21 1.00 2b3aA5 ILE 42 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 2b3aA5 ILE 42 HD13 0.05 -0.02 0.09 -0.04 0.88 0.96 2b3aA5 ARG 43 H -0.01 0.45 -0.25 -0.55 8.46 8.09 2b3aA5 ARG 43 HA -0.03 0.02 0.34 -0.75 4.34 3.92 2b3aA5 ARG 43 HB2 -0.01 0.11 0.22 -0.04 1.90 2.19 2b3aA5 ARG 43 HB3 -0.01 0.04 0.05 -0.04 1.80 1.83 2b3aA5 ARG 43 HG2 -0.01 0.01 0.06 -0.04 1.67 1.68 2b3aA5 ARG 43 HG3 -0.00 -0.06 0.11 -0.04 1.67 1.68 2b3aA5 ARG 43 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 2b3aA5 ARG 43 HD3 0.00 -0.03 0.04 -0.04 3.22 3.19 2b3aA5 LYS 44 H -0.03 0.60 -0.06 -0.55 8.42 8.38 2b3aA5 LYS 44 HA -0.02 -0.00 0.30 -0.75 4.32 3.84 2b3aA5 LYS 44 HB2 -0.04 0.06 0.10 -0.04 1.87 1.96 2b3aA5 LYS 44 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.71 2b3aA5 LYS 44 HG2 -0.02 0.51 0.00 -0.04 1.46 1.91 2b3aA5 LYS 44 HG3 -0.02 -0.06 -0.09 -0.04 1.46 1.25 2b3aA5 LYS 44 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 2b3aA5 LYS 44 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 2b3aA5 LYS 44 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2b3aA5 LYS 44 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2b3aA5 ALA 45 H -0.06 0.69 -0.21 -0.55 8.40 8.27 2b3aA5 ALA 45 HA -0.01 0.07 0.35 -0.75 4.34 3.99 2b3aA5 ALA 45 HB3 -0.09 0.00 -0.04 -0.04 1.41 1.25 2b3aA5 MET 46 H -0.10 0.46 -0.20 -0.55 8.47 8.09 2b3aA5 MET 46 HA -0.30 0.08 0.56 -0.75 4.52 4.10 2b3aA5 MET 46 HB2 -0.26 -0.06 -0.00 -0.04 2.15 1.78 2b3aA5 MET 46 HB3 -0.23 -0.01 0.03 -0.04 2.03 1.78 2b3aA5 MET 46 HG2 -0.09 0.15 0.16 -0.04 2.63 2.81 2b3aA5 MET 46 HG3 -0.09 0.06 -0.05 -0.04 2.56 2.43 2b3aA5 MET 46 HE3 -0.22 0.03 -0.25 -0.04 2.10 1.62 2b3aA5 ASP 47 H -0.05 0.77 -0.10 -0.55 8.40 8.47 2b3aA5 ASP 47 HA -0.02 -0.09 0.30 -0.75 4.63 4.06 2b3aA5 ASP 47 HB2 -0.02 0.18 0.05 -0.04 2.71 2.88 2b3aA5 ASP 47 HB3 -0.01 0.20 0.12 -0.04 2.70 2.98 2b3aA5 LYS 48 H 0.01 0.51 -0.35 -0.55 8.42 8.04 2b3aA5 LYS 48 HA 0.01 -0.01 0.30 -0.75 4.32 3.87 2b3aA5 LYS 48 HB2 0.04 0.23 0.19 -0.04 1.87 2.28 2b3aA5 LYS 48 HB3 0.10 0.04 -0.10 -0.04 1.79 1.79 2b3aA5 LYS 48 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 2b3aA5 LYS 48 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 2b3aA5 LYS 48 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2b3aA5 LYS 48 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2b3aA5 LYS 48 HE2 -0.00 0.12 0.04 -0.04 2.99 3.11 2b3aA5 LYS 48 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2b3aA5 HIS 49 H 0.12 0.31 -0.80 -0.55 8.41 7.50 2b3aA5 HIS 49 HA -0.05 0.11 0.75 -0.75 4.63 4.68 2b3aA5 HIS 49 HB2 -0.14 0.15 -0.01 -0.04 3.26 3.23 2b3aA5 HIS 49 HB3 -0.16 -0.06 0.07 -0.04 3.20 3.01 2b3aA5 HIS 49 HD2 -0.08 0.21 -0.13 -0.04 6.97 6.93 2b3aA5 HIS 49 HE1 -0.43 -0.11 -0.11 -0.04 7.75 7.06 2b3aA5 ASN 50 H 0.03 0.47 -0.35 -0.55 8.53 8.13 2b3aA5 ASN 50 HA 0.00 0.02 0.44 -0.75 4.76 4.47 2b3aA5 ASN 50 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2b3aA5 ASN 50 HB3 0.00 0.18 0.25 -0.04 2.79 3.19 2b3aA5 ASN 50 HD21 -0.00 0.05 0.04 -0.04 7.03 7.08 2b3aA5 ASN 50 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 2b3aA5 LEU 51 H -0.02 0.22 -0.01 -0.55 8.37 8.02 2b3aA5 LEU 51 HA -0.02 0.10 0.62 -0.75 4.35 4.29 2b3aA5 LEU 51 HB2 -0.09 0.10 -0.15 -0.04 1.64 1.46 2b3aA5 LEU 51 HB3 -0.10 -0.07 0.06 -0.04 1.64 1.49 2b3aA5 LEU 51 HG -0.05 0.11 -0.66 -0.04 1.64 1.00 2b3aA5 LEU 51 HD13 -0.26 -0.04 -0.06 -0.04 0.93 0.53 2b3aA5 LEU 51 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 2b3aA5 GLU 52 H -0.01 0.21 -0.10 -0.55 8.60 8.15 2b3aA5 GLU 52 HA -0.01 0.12 0.47 -0.75 4.29 4.12 2b3aA5 GLU 52 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 2b3aA5 GLU 52 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 2b3aA5 GLU 52 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2b3aA5 GLU 52 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 2b3aA5 GLU 53 H 0.00 0.03 -0.30 -0.55 8.60 7.78 2b3aA5 GLU 53 HA 0.01 0.07 0.17 -0.75 4.29 3.79 2b3aA5 GLU 53 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 2b3aA5 GLU 53 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2b3aA5 GLU 53 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.16 2b3aA5 GLU 53 HG3 0.03 0.01 -0.30 -0.04 2.34 2.03 2b3aA5 GLU 54 H 0.01 0.34 -0.64 -0.55 8.60 7.77 2b3aA5 GLU 54 HA 0.07 0.17 0.97 -0.75 4.29 4.75 2b3aA5 GLU 54 HB2 0.29 -0.02 -0.01 -0.04 2.09 2.31 2b3aA5 GLU 54 HB3 0.11 0.05 -0.17 -0.04 1.99 1.94 2b3aA5 GLU 54 HG2 0.01 -0.13 -0.14 -0.04 2.34 2.04 2b3aA5 GLU 54 HG3 -0.06 0.09 -0.09 -0.04 2.34 2.24 2b3aA5 GLU 55 H 0.14 0.12 0.18 -0.55 8.60 8.49 2b3aA5 GLU 55 HA 0.04 0.35 0.98 -0.75 4.29 4.91 2b3aA5 GLU 55 HB2 0.05 -0.02 0.07 -0.04 2.09 2.14 2b3aA5 GLU 55 HB3 0.04 -0.17 0.06 -0.04 1.99 1.89 2b3aA5 GLU 55 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 2b3aA5 GLU 55 HG3 0.03 0.11 -0.35 -0.04 2.34 2.09 2b3aA5 PRO 56 HA 0.14 0.09 0.35 -0.51 4.44 4.52 2b3aA5 PRO 56 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2b3aA5 PRO 56 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2b3aA5 PRO 56 HG2 0.01 0.08 0.07 -0.04 2.03 2.15 2b3aA5 PRO 56 HG3 0.01 0.06 -0.12 -0.04 2.03 1.94 2b3aA5 PRO 56 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 2b3aA5 PRO 56 HD3 0.02 0.24 0.24 -0.04 3.65 4.11 2b3aA5 GLU 57 H 0.06 0.04 -0.53 -0.55 8.60 7.62 2b3aA5 GLU 57 HA 0.02 0.10 0.46 -0.75 4.29 4.11 2b3aA5 GLU 57 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.04 2b3aA5 GLU 57 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 2b3aA5 GLU 57 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2b3aA5 GLU 57 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2b3aA5 ASP 58 H 0.05 0.38 -0.19 -0.55 8.40 8.09 2b3aA5 ASP 58 HA -0.13 0.10 0.66 -0.75 4.63 4.51 2b3aA5 ASP 58 HB2 -0.34 0.12 0.09 -0.04 2.71 2.54 2b3aA5 ASP 58 HB3 -0.49 -0.12 0.09 -0.04 2.70 2.14 2b3aA5 TYR 59 H 0.11 0.11 -0.20 -0.55 8.29 7.76 2b3aA5 TYR 59 HA -0.01 0.23 0.91 -0.75 4.56 4.94 2b3aA5 TYR 59 HB2 -0.02 -0.06 -0.12 -0.04 3.06 2.82 2b3aA5 TYR 59 HB3 -0.02 0.03 -0.06 -0.04 2.98 2.89 2b3aA5 TYR 59 HD2 -0.02 0.11 -0.42 -0.04 7.15 6.78 2b3aA5 TYR 59 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.65 2b3aA5 GLU 60 H 0.16 0.61 0.38 -0.55 8.60 9.20 2b3aA5 GLU 60 HA 0.07 0.14 0.83 -0.75 4.29 4.58 2b3aA5 GLU 60 HB2 0.05 0.00 -0.03 -0.04 2.09 2.07 2b3aA5 GLU 60 HB3 0.05 0.02 -0.00 -0.04 1.99 2.02 2b3aA5 GLU 60 HG2 0.03 0.00 -0.44 -0.04 2.34 1.89 2b3aA5 GLU 60 HG3 0.03 -0.02 -0.10 -0.04 2.34 2.20 2b3aA5 LEU 61 H 0.07 0.25 0.20 -0.55 8.37 8.34 2b3aA5 LEU 61 HA 0.08 0.35 1.27 -0.75 4.35 5.29 2b3aA5 LEU 61 HB2 0.06 0.04 -0.03 -0.04 1.64 1.66 2b3aA5 LEU 61 HB3 0.05 -0.08 0.07 -0.04 1.64 1.64 2b3aA5 LEU 61 HG 0.34 0.03 -0.20 -0.04 1.64 1.78 2b3aA5 LEU 61 HD13 -0.11 -0.01 -0.20 -0.04 0.93 0.56 2b3aA5 LEU 61 HD23 0.12 0.03 0.04 -0.04 0.89 1.04 2b3aA5 LEU 62 H 0.10 0.84 0.44 -0.55 8.37 9.20 2b3aA5 LEU 62 HA 0.04 0.09 0.94 -0.75 4.35 4.66 2b3aA5 LEU 62 HB2 0.05 -0.02 -0.05 -0.04 1.64 1.58 2b3aA5 LEU 62 HB3 0.03 -0.07 0.07 -0.04 1.64 1.63 2b3aA5 LEU 62 HG 0.02 -0.05 -0.25 -0.04 1.64 1.32 2b3aA5 LEU 62 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2b3aA5 LEU 62 HD23 -0.01 0.04 -0.21 -0.04 0.89 0.67 2b3aA5 GLN 63 H -0.07 0.73 0.43 -0.55 8.47 9.02 2b3aA5 GLN 63 HA -0.37 0.36 1.08 -0.75 4.36 4.68 2b3aA5 GLN 63 HB2 -0.18 0.00 0.21 -0.04 2.15 2.14 2b3aA5 GLN 63 HB3 -0.26 0.02 -0.06 -0.04 2.02 1.68 2b3aA5 GLN 63 HG2 -1.46 0.11 -0.01 -0.04 2.40 1.00 2b3aA5 GLN 63 HG3 -0.49 -0.05 -0.06 -0.04 2.39 1.75 2b3aA5 GLN 63 HE21 -0.11 -0.30 0.10 -0.04 6.97 6.62 2b3aA5 GLN 63 HE22 -0.91 0.04 -0.07 -0.04 7.69 6.71 2b3aA5 ILE 64 H -0.16 0.83 0.36 -0.55 8.25 8.73 2b3aA5 ILE 64 HA -0.06 0.16 1.13 -0.75 4.18 4.66 2b3aA5 ILE 64 HB -0.02 -0.04 -0.03 -0.04 1.89 1.76 2b3aA5 ILE 64 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.34 2b3aA5 ILE 64 HG13 -0.02 0.08 -0.08 -0.04 1.21 1.15 2b3aA5 ILE 64 HG23 -0.02 0.02 -0.30 -0.04 0.93 0.60 2b3aA5 ILE 64 HD13 0.00 -0.02 -0.35 -0.04 0.88 0.48 2b3aA5 LEU 65 H -0.05 0.36 0.27 -0.55 8.37 8.40 2b3aA5 LEU 65 HA -0.08 0.37 1.18 -0.75 4.35 5.07 2b3aA5 LEU 65 HB2 -0.05 -0.08 0.37 -0.04 1.64 1.84 2b3aA5 LEU 65 HB3 -0.05 -0.04 0.14 -0.04 1.64 1.64 2b3aA5 LEU 65 HG -0.07 0.19 0.13 -0.04 1.64 1.84 2b3aA5 LEU 65 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.63 2b3aA5 LEU 65 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 2b3aA5 SER 66 H -0.04 0.17 0.29 -0.55 8.46 8.33 2b3aA5 SER 66 HA -0.03 0.24 0.65 -0.75 4.49 4.59 2b3aA5 SER 66 HB2 -0.04 0.06 -0.10 -0.04 3.95 3.83 2b3aA5 SER 66 HB3 -0.03 -0.03 -0.06 -0.04 3.93 3.78 2b3aA5 ASP 67 H -0.02 0.19 0.04 -0.55 8.40 8.06 2b3aA5 ASP 67 HA -0.01 0.19 0.73 -0.75 4.63 4.78 2b3aA5 ASP 67 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 2b3aA5 ASP 67 HB3 -0.01 0.01 0.22 -0.04 2.70 2.88 2b3aA5 ASP 68 H -0.02 0.41 -0.07 -0.55 8.40 8.18 2b3aA5 ASP 68 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2b3aA5 ASP 68 HB2 -0.01 0.13 -0.13 -0.04 2.71 2.65 2b3aA5 ASP 68 HB3 -0.02 -0.13 -0.08 -0.04 2.70 2.44 2b3aA5 ARG 69 H -0.02 0.11 0.13 -0.55 8.46 8.13 2b3aA5 ARG 69 HA -0.01 0.26 1.14 -0.75 4.34 4.96 2b3aA5 ARG 69 HB2 -0.03 -0.06 0.15 -0.04 1.90 1.93 2b3aA5 ARG 69 HB3 -0.02 0.08 0.02 -0.04 1.80 1.84 2b3aA5 ARG 69 HG2 -0.01 0.10 -0.04 -0.04 1.67 1.67 2b3aA5 ARG 69 HG3 -0.02 -0.09 -0.16 -0.04 1.67 1.37 2b3aA5 ARG 69 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 2b3aA5 ARG 69 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2b3aA5 LYS 70 H -0.01 0.28 0.18 -0.55 8.42 8.31 2b3aA5 LYS 70 HA -0.03 0.29 1.03 -0.75 4.32 4.85 2b3aA5 LYS 70 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2b3aA5 LYS 70 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 2b3aA5 LYS 70 HG2 -0.01 -0.08 -0.24 -0.04 1.46 1.09 2b3aA5 LYS 70 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.35 2b3aA5 LYS 70 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2b3aA5 LYS 70 HD3 -0.02 0.11 -0.01 -0.04 1.68 1.72 2b3aA5 LYS 70 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 2b3aA5 LYS 70 HE3 -0.01 -0.18 0.01 -0.04 2.99 2.77 2b3aA5 LEU 71 H -0.04 0.76 0.32 -0.55 8.37 8.86 2b3aA5 LEU 71 HA -0.01 0.15 0.94 -0.75 4.35 4.68 2b3aA5 LEU 71 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.59 2b3aA5 LEU 71 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.64 2b3aA5 LEU 71 HG -0.04 -0.09 -0.39 -0.04 1.64 1.09 2b3aA5 LEU 71 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 2b3aA5 LEU 71 HD23 -0.01 0.06 -0.12 -0.04 0.89 0.77 2b3aA5 LYS 72 H 0.01 0.19 0.18 -0.55 8.42 8.24 2b3aA5 LYS 72 HA 0.03 0.12 0.98 -0.75 4.32 4.69 2b3aA5 LYS 72 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 2b3aA5 LYS 72 HB3 0.03 0.02 -0.14 -0.04 1.79 1.66 2b3aA5 LYS 72 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 2b3aA5 LYS 72 HG3 0.03 0.01 -0.15 -0.04 1.46 1.31 2b3aA5 LYS 72 HD2 0.01 0.02 -0.13 -0.04 1.69 1.56 2b3aA5 LYS 72 HD3 0.01 -0.07 -0.28 -0.04 1.68 1.31 2b3aA5 LYS 72 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 2b3aA5 LYS 72 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2b3aA5 ILE 73 H 0.07 0.69 0.37 -0.55 8.25 8.82 2b3aA5 ILE 73 HA 0.07 0.19 0.86 -0.75 4.18 4.53 2b3aA5 ILE 73 HB 0.15 0.10 0.26 -0.04 1.89 2.35 2b3aA5 ILE 73 HG12 0.08 -0.01 0.01 -0.04 1.49 1.53 2b3aA5 ILE 73 HG13 0.25 -0.05 -0.14 -0.04 1.21 1.23 2b3aA5 ILE 73 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.89 2b3aA5 ILE 73 HD13 0.02 0.01 -0.30 -0.04 0.88 0.57 2b3aA5 PRO 74 HA 0.04 0.17 0.77 -0.51 4.44 4.91 2b3aA5 PRO 74 HB2 0.03 -0.13 0.14 -0.04 2.28 2.28 2b3aA5 PRO 74 HB3 0.03 0.10 -0.05 -0.04 2.02 2.06 2b3aA5 PRO 74 HG2 0.03 -0.16 -0.16 -0.04 2.03 1.70 2b3aA5 PRO 74 HG3 0.03 0.12 -0.02 -0.04 2.03 2.12 2b3aA5 PRO 74 HD2 0.05 0.05 0.17 -0.04 3.68 3.92 2b3aA5 PRO 74 HD3 0.04 0.48 0.18 -0.04 3.65 4.32 2b3aA5 GLU 75 H 0.03 0.18 0.16 -0.55 8.60 8.43 2b3aA5 GLU 75 HA 0.03 0.01 0.44 -0.75 4.29 4.00 2b3aA5 GLU 75 HB2 0.02 -0.00 0.21 -0.04 2.09 2.27 2b3aA5 GLU 75 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 2b3aA5 GLU 75 HG2 0.02 -0.04 0.11 -0.04 2.34 2.39 2b3aA5 GLU 75 HG3 0.02 0.06 0.07 -0.04 2.34 2.44 2b3aA5 ASN 76 H 0.02 0.08 -0.12 -0.55 8.53 7.97 2b3aA5 ASN 76 HA 0.02 0.11 0.29 -0.75 4.76 4.42 2b3aA5 ASN 76 HB2 0.02 0.02 0.02 -0.04 2.88 2.89 2b3aA5 ASN 76 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 2b3aA5 ASN 76 HD21 0.01 0.04 -0.17 -0.04 7.03 6.87 2b3aA5 ASN 76 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2b3aA5 ALA 77 H 0.04 0.30 -0.67 -0.55 8.40 7.52 2b3aA5 ALA 77 HA 0.04 0.20 1.09 -0.75 4.34 4.92 2b3aA5 ALA 77 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 2b3aA5 ASN 78 H 0.07 0.17 0.12 -0.55 8.53 8.34 2b3aA5 ASN 78 HA 0.09 0.11 0.68 -0.75 4.76 4.89 2b3aA5 ASN 78 HB2 0.14 0.01 0.11 -0.04 2.88 3.10 2b3aA5 ASN 78 HB3 0.19 -0.04 0.02 -0.04 2.79 2.92 2b3aA5 ASN 78 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 2b3aA5 ASN 78 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 2b3aA5 VAL 79 H 0.14 0.25 0.17 -0.55 8.24 8.24 2b3aA5 VAL 79 HA 0.15 0.11 0.15 -0.75 4.13 3.79 2b3aA5 VAL 79 HB 0.21 0.02 0.04 -0.04 2.12 2.35 2b3aA5 VAL 79 HG13 0.08 0.01 -0.22 -0.04 0.97 0.80 2b3aA5 VAL 79 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.80 2b3aA5 PHE 80 H 0.37 0.12 -0.15 -0.55 8.34 8.13 2b3aA5 PHE 80 HA 0.00 0.08 0.16 -0.75 4.62 4.11 2b3aA5 PHE 80 HB2 0.09 -0.03 0.05 -0.04 3.15 3.21 2b3aA5 PHE 80 HB3 -0.18 0.09 -0.13 -0.04 3.06 2.80 2b3aA5 PHE 80 HD2 -0.05 0.01 -0.17 -0.04 7.28 7.03 2b3aA5 PHE 80 HE2 -0.02 0.04 -0.32 -0.04 7.38 7.04 2b3aA5 PHE 80 HZ -0.02 -0.03 -0.27 -0.04 7.32 6.97 2b3aA5 TYR 81 H 0.35 0.03 -0.48 -0.55 8.29 7.64 2b3aA5 TYR 81 HA 0.08 0.23 0.68 -0.75 4.56 4.80 2b3aA5 TYR 81 HB2 0.08 -0.06 0.05 -0.04 3.06 3.09 2b3aA5 TYR 81 HB3 0.06 0.03 0.01 -0.04 2.98 3.04 2b3aA5 TYR 81 HD2 0.08 -0.03 -0.03 -0.04 7.15 7.13 2b3aA5 TYR 81 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 2b3aA5 ALA 82 H 0.18 0.39 -0.10 -0.55 8.40 8.32 2b3aA5 ALA 82 HA 0.09 0.12 0.73 -0.75 4.34 4.53 2b3aA5 ALA 82 HB3 0.10 -0.05 -0.05 -0.04 1.41 1.36 2b3aA5 MET 83 H 0.08 0.27 -0.27 -0.55 8.47 8.01 2b3aA5 MET 83 HA -0.00 0.06 0.58 -0.75 4.52 4.41 2b3aA5 MET 83 HB2 0.09 -0.10 -0.02 -0.04 2.15 2.09 2b3aA5 MET 83 HB3 0.17 0.02 -0.02 -0.04 2.03 2.15 2b3aA5 MET 83 HG2 -0.16 -0.13 -0.16 -0.04 2.63 2.14 2b3aA5 MET 83 HG3 -0.08 0.26 -0.15 -0.04 2.56 2.55 2b3aA5 MET 83 HE3 -0.01 -0.01 -0.18 -0.04 2.10 1.85 2b3aA5 ASN 84 H -0.05 0.06 0.10 -0.55 8.53 8.09 2b3aA5 ASN 84 HA -0.02 0.19 0.36 -0.75 4.76 4.53 2b3aA5 ASN 84 HB2 -0.04 -0.02 0.00 -0.04 2.88 2.79 2b3aA5 ASN 84 HB3 -0.05 0.00 0.03 -0.04 2.79 2.73 2b3aA5 ASN 84 HD21 -0.05 0.30 -0.03 -0.04 7.03 7.21 2b3aA5 ASN 84 HD22 -0.04 -0.10 -0.05 -0.04 7.74 7.50 2b3aA5 SER 85 H -0.01 0.24 0.14 -0.55 8.46 8.28 2b3aA5 SER 85 HA -0.04 0.17 0.43 -0.75 4.49 4.30 2b3aA5 SER 85 HB2 -0.01 -0.15 0.11 -0.04 3.95 3.86 2b3aA5 SER 85 HB3 -0.02 0.25 -0.01 -0.04 3.93 4.11 2b3aA5 THR 86 H 0.02 0.20 0.09 -0.55 8.28 8.04 2b3aA5 THR 86 HA 0.28 0.17 0.57 -0.75 4.39 4.65 2b3aA5 THR 86 HB 0.06 0.01 0.16 -0.04 4.32 4.51 2b3aA5 THR 86 HG23 0.14 0.01 0.15 -0.04 1.22 1.48 2b3aA5 ALA 87 H 0.03 0.35 -1.07 -0.55 8.40 7.16 2b3aA5 ALA 87 HA -0.24 0.11 0.80 -0.75 4.34 4.26 2b3aA5 ALA 87 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.21 2b3aA5 ASN 88 H -0.36 0.16 0.11 -0.55 8.53 7.89 2b3aA5 ASN 88 HA -0.20 0.06 0.40 -0.75 4.76 4.26 2b3aA5 ASN 88 HB2 -0.09 0.14 0.13 -0.04 2.88 3.02 2b3aA5 ASN 88 HB3 -0.09 -0.02 0.38 -0.04 2.79 3.02 2b3aA5 ASN 88 HD21 -0.06 -0.01 -0.11 -0.04 7.03 6.80 2b3aA5 ASN 88 HD22 -0.06 -0.01 -0.11 -0.04 7.74 7.52 2b3aA5 TYR 89 H -0.49 0.02 -0.10 -0.55 8.29 7.18 2b3aA5 TYR 89 HA -0.11 0.18 0.66 -0.75 4.56 4.53 2b3aA5 TYR 89 HB2 0.13 -0.05 0.20 -0.04 3.06 3.30 2b3aA5 TYR 89 HB3 0.00 0.22 0.05 -0.04 2.98 3.21 2b3aA5 TYR 89 HD2 0.03 -0.09 -0.06 -0.04 7.15 6.99 2b3aA5 TYR 89 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2b3aA5 ASP 90 H -0.07 0.60 0.02 -0.55 8.40 8.40 2b3aA5 ASP 90 HA 0.25 0.18 0.95 -0.75 4.63 5.25 2b3aA5 ASP 90 HB2 0.05 -0.03 -0.05 -0.04 2.71 2.63 2b3aA5 ASP 90 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2b3aA5 PHE 91 H 0.29 0.28 0.23 -0.55 8.34 8.58 2b3aA5 PHE 91 HA 0.03 0.38 1.15 -0.75 4.62 5.43 2b3aA5 PHE 91 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 2b3aA5 PHE 91 HB3 0.01 -0.05 -0.09 -0.04 3.06 2.89 2b3aA5 PHE 91 HD2 0.03 0.11 -0.17 -0.04 7.28 7.21 2b3aA5 PHE 91 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 2b3aA5 PHE 91 HZ -0.02 -0.02 -0.13 -0.04 7.32 7.11 2b3aA5 VAL 92 H 0.11 0.84 0.42 -0.55 8.24 9.06 2b3aA5 VAL 92 HA 0.06 0.39 0.92 -0.75 4.13 4.75 2b3aA5 VAL 92 HB 0.04 0.06 0.03 -0.04 2.12 2.21 2b3aA5 VAL 92 HG13 0.04 -0.02 -0.36 -0.04 0.97 0.59 2b3aA5 VAL 92 HG23 0.06 -0.01 -0.29 -0.04 0.95 0.67 2b3aA5 LEU 93 H -0.03 0.36 0.32 -0.55 8.37 8.47 2b3aA5 LEU 93 HA 0.04 0.42 1.30 -0.75 4.35 5.36 2b3aA5 LEU 93 HB2 -0.10 0.04 0.00 -0.04 1.64 1.54 2b3aA5 LEU 93 HB3 -0.18 0.03 0.12 -0.04 1.64 1.57 2b3aA5 LEU 93 HG -0.22 0.03 -0.24 -0.04 1.64 1.17 2b3aA5 LEU 93 HD13 -0.57 0.01 -0.13 -0.04 0.93 0.21 2b3aA5 LEU 93 HD23 -0.31 -0.05 0.05 -0.04 0.89 0.55 2b3aA5 LYS 94 H 0.12 0.60 0.33 -0.55 8.42 8.91 2b3aA5 LYS 94 HA 0.15 0.10 0.93 -0.75 4.32 4.74 2b3aA5 LYS 94 HB2 0.06 0.14 -0.05 -0.04 1.87 1.98 2b3aA5 LYS 94 HB3 0.06 0.01 -0.06 -0.04 1.79 1.76 2b3aA5 LYS 94 HG2 0.04 0.00 -0.12 -0.04 1.46 1.34 2b3aA5 LYS 94 HG3 0.07 0.11 0.01 -0.04 1.46 1.61 2b3aA5 LYS 94 HD2 0.04 -0.05 -0.15 -0.04 1.69 1.49 2b3aA5 LYS 94 HD3 0.05 -0.09 -0.24 -0.04 1.68 1.37 2b3aA5 LYS 94 HE2 0.02 -0.02 -0.12 -0.04 2.99 2.83 2b3aA5 LYS 94 HE3 0.02 -0.02 -0.16 -0.04 2.99 2.79 2b3aA5 LYS 95 H 0.08 0.13 0.14 -0.55 8.42 8.21 2b3aA5 LYS 95 HA -0.34 0.24 0.67 -0.75 4.32 4.14 2b3aA5 LYS 95 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 2b3aA5 LYS 95 HB3 -0.13 0.02 0.05 -0.04 1.79 1.69 2b3aA5 LYS 95 HG2 -0.38 -0.18 0.12 -0.04 1.46 0.98 2b3aA5 LYS 95 HG3 -1.27 -0.01 -0.08 -0.04 1.46 0.06 2b3aA5 LYS 95 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 2b3aA5 LYS 95 HD3 -0.14 0.04 0.00 -0.04 1.68 1.54 2b3aA5 LYS 95 HE2 -0.23 -0.02 -0.01 -0.04 2.99 2.68 2b3aA5 LYS 95 HE3 -0.08 0.04 -0.00 -0.04 2.99 2.90 2b3aA5 ARG 96 H -0.14 0.82 0.40 -0.55 8.46 8.99 2b3aA5 ARG 96 HA -0.04 0.19 0.85 -0.75 4.34 4.59 2b3aA5 ARG 96 HB2 -0.04 0.06 -0.04 -0.04 1.90 1.85 2b3aA5 ARG 96 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.85 2b3aA5 ARG 96 HG2 -0.00 0.05 -0.24 -0.04 1.67 1.44 2b3aA5 ARG 96 HG3 -0.00 0.02 -0.18 -0.04 1.67 1.47 2b3aA5 ARG 96 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2b3aA5 ARG 96 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 2b3aA5 THR 97 H -0.13 0.04 0.01 -0.55 8.28 7.65 2b3aA5 THR 97 HA -0.06 0.10 0.14 -0.75 4.39 3.82 2b3aA5 THR 97 HB -0.04 0.29 0.06 -0.04 4.32 4.58 2b3aA5 THR 97 HG23 -0.06 -0.00 -0.02 -0.04 1.22 1.10