============================================================================= 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 -4.636 -10.649 4.515 -99.200 -91.000 HIS 39 0.900 -0.395 -9.061 1.846 -99.200 -91.000 TYR 49 0.840 -4.257 -6.746 -8.212 -99.200 -91.000 PHE 70 1.000 8.997 8.215 5.365 -99.200 -91.000 TYR 71 0.840 7.598 14.863 1.002 -99.200 -91.000 TYR 79 0.840 0.992 5.436 11.043 -99.200 -91.000 PHE 81 1.000 -0.089 2.532 3.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3aA4 ASP 11 HA -0.05 -0.02 0.23 -0.75 4.63 4.04 2b3aA4 ASP 11 HB2 -0.27 -0.00 0.06 -0.04 2.71 2.46 2b3aA4 ASP 11 HB3 -0.70 -0.07 -0.05 -0.04 2.70 1.84 2b3aA4 CYS 12 H 0.13 0.31 0.22 -0.55 8.50 8.61 2b3aA4 CYS 12 HA 0.35 0.30 0.87 -0.75 4.58 5.35 2b3aA4 CYS 12 HB2 0.08 -0.02 0.02 -0.04 2.97 3.01 2b3aA4 CYS 12 HB3 0.09 0.03 -0.11 -0.04 2.97 2.94 2b3aA4 CYS 13 H 0.07 0.50 0.36 -0.55 8.50 8.88 2b3aA4 CYS 13 HA 0.03 0.14 0.73 -0.75 4.58 4.72 2b3aA4 CYS 13 HB2 -0.04 0.08 -0.22 -0.04 2.97 2.74 2b3aA4 CYS 13 HB3 -0.27 -0.03 -0.08 -0.04 2.97 2.54 2b3aA4 ILE 14 H 0.02 0.22 0.20 -0.55 8.25 8.14 2b3aA4 ILE 14 HA 0.03 0.19 0.99 -0.75 4.18 4.64 2b3aA4 ILE 14 HB 0.13 -0.01 0.19 -0.04 1.89 2.16 2b3aA4 ILE 14 HG12 0.06 -0.06 -0.03 -0.04 1.49 1.41 2b3aA4 ILE 14 HG13 0.06 0.03 -0.02 -0.04 1.21 1.24 2b3aA4 ILE 14 HG23 0.07 0.01 -0.10 -0.04 0.93 0.87 2b3aA4 ILE 14 HD13 0.03 0.03 -0.14 -0.04 0.88 0.75 2b3aA4 ILE 15 H 0.04 0.76 0.44 -0.55 8.25 8.94 2b3aA4 ILE 15 HA 0.29 0.19 0.97 -0.75 4.18 4.88 2b3aA4 ILE 15 HB 0.26 0.06 0.05 -0.04 1.89 2.22 2b3aA4 ILE 15 HG12 -0.06 0.27 0.04 -0.04 1.49 1.70 2b3aA4 ILE 15 HG13 -0.04 -0.05 -0.23 -0.04 1.21 0.84 2b3aA4 ILE 15 HG23 -0.05 -0.01 -0.29 -0.04 0.93 0.53 2b3aA4 ILE 15 HD13 -0.42 -0.02 -0.19 -0.04 0.88 0.22 2b3aA4 ARG 16 H 0.33 0.49 0.36 -0.55 8.46 9.08 2b3aA4 ARG 16 HA 0.12 0.22 1.18 -0.75 4.34 5.11 2b3aA4 ARG 16 HB2 0.12 -0.02 0.04 -0.04 1.90 2.00 2b3aA4 ARG 16 HB3 0.14 0.02 0.18 -0.04 1.80 2.10 2b3aA4 ARG 16 HG2 0.09 0.06 0.02 -0.04 1.67 1.80 2b3aA4 ARG 16 HG3 0.06 -0.00 -0.04 -0.04 1.67 1.65 2b3aA4 ARG 16 HD2 0.13 0.06 -0.20 -0.04 3.22 3.17 2b3aA4 ARG 16 HD3 0.08 -0.09 -0.01 -0.04 3.22 3.16 2b3aA4 VAL 17 H 0.15 0.56 0.43 -0.55 8.24 8.83 2b3aA4 VAL 17 HA 0.20 0.27 1.24 -0.75 4.13 5.08 2b3aA4 VAL 17 HB 0.25 -0.02 0.06 -0.04 2.12 2.37 2b3aA4 VAL 17 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.72 2b3aA4 VAL 17 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 2b3aA4 SER 18 H 0.14 0.79 0.44 -0.55 8.46 9.28 2b3aA4 SER 18 HA 0.40 0.11 0.60 -0.75 4.49 4.84 2b3aA4 SER 18 HB2 0.21 0.07 0.08 -0.04 3.95 4.26 2b3aA4 SER 18 HB3 0.18 -0.22 -0.05 -0.04 3.93 3.80 2b3aA4 LEU 19 H 0.17 0.24 0.16 -0.55 8.37 8.40 2b3aA4 LEU 19 HA -0.12 0.09 0.84 -0.75 4.35 4.41 2b3aA4 LEU 19 HB2 -0.11 0.07 0.07 -0.04 1.64 1.62 2b3aA4 LEU 19 HB3 -0.10 -0.13 0.14 -0.04 1.64 1.50 2b3aA4 LEU 19 HG -0.64 -0.02 -0.05 -0.04 1.64 0.90 2b3aA4 LEU 19 HD13 -0.26 0.03 0.01 -0.04 0.93 0.67 2b3aA4 LEU 19 HD23 -0.43 0.01 -0.02 -0.04 0.89 0.42 2b3aA4 ASP 20 H 0.00 0.22 0.21 -0.55 8.40 8.28 2b3aA4 ASP 20 HA 0.05 0.14 0.65 -0.75 4.63 4.71 2b3aA4 ASP 20 HB2 0.06 0.30 0.25 -0.04 2.71 3.27 2b3aA4 ASP 20 HB3 0.07 -0.10 0.14 -0.04 2.70 2.77 2b3aA4 VAL 21 H 0.04 0.07 0.00 -0.55 8.24 7.80 2b3aA4 VAL 21 HA 0.05 0.08 0.32 -0.75 4.13 3.82 2b3aA4 VAL 21 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 2b3aA4 VAL 21 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 2b3aA4 VAL 21 HG23 0.04 0.01 0.00 -0.04 0.95 0.97 2b3aA4 ASP 22 H 0.11 0.04 -0.60 -0.55 8.40 7.40 2b3aA4 ASP 22 HA 0.09 0.18 0.71 -0.75 4.63 4.86 2b3aA4 ASP 22 HB2 0.13 0.06 -0.03 -0.04 2.71 2.83 2b3aA4 ASP 22 HB3 0.34 -0.04 0.11 -0.04 2.70 3.07 2b3aA4 ASN 23 H 0.07 0.27 -0.15 -0.55 8.53 8.18 2b3aA4 ASN 23 HA 0.13 0.25 1.20 -0.75 4.76 5.59 2b3aA4 ASN 23 HB2 0.07 0.14 0.13 -0.04 2.88 3.17 2b3aA4 ASN 23 HB3 0.05 -0.02 0.21 -0.04 2.79 2.99 2b3aA4 ASN 23 HD21 0.09 0.54 -0.04 -0.04 7.03 7.58 2b3aA4 ASN 23 HD22 0.07 -0.11 -0.11 -0.04 7.74 7.55 2b3aA4 GLY 24 H 0.07 0.22 -0.51 -0.55 8.43 7.66 2b3aA4 GLY 24 HA2 0.02 0.17 0.80 -0.51 4.01 4.48 2b3aA4 GLY 24 HA3 0.00 0.03 0.31 -0.51 4.01 3.85 2b3aA4 ASN 25 H 0.06 -0.07 -0.55 -0.55 8.53 7.42 2b3aA4 ASN 25 HA 0.06 -0.11 0.27 -0.75 4.76 4.23 2b3aA4 ASN 25 HB2 0.02 -0.01 -0.22 -0.04 2.88 2.63 2b3aA4 ASN 25 HB3 0.00 0.18 0.11 -0.04 2.79 3.04 2b3aA4 ASN 25 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 2b3aA4 ASN 25 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 2b3aA4 MET 26 H 0.09 0.00 0.00 -0.55 8.47 8.01 2b3aA4 MET 26 HA 0.09 -0.07 0.34 -0.75 4.52 4.12 2b3aA4 MET 26 HB2 -0.03 0.25 0.18 -0.04 2.15 2.51 2b3aA4 MET 26 HB3 0.00 0.01 -0.03 -0.04 2.03 1.96 2b3aA4 MET 26 HG2 0.03 -0.05 -0.07 -0.04 2.63 2.49 2b3aA4 MET 26 HG3 0.01 -0.02 -0.34 -0.04 2.56 2.17 2b3aA4 MET 26 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 2b3aA4 TYR 27 H 0.17 0.19 0.19 -0.55 8.29 8.29 2b3aA4 TYR 27 HA -0.00 0.16 0.65 -0.75 4.56 4.61 2b3aA4 TYR 27 HB2 0.15 0.11 0.21 -0.04 3.06 3.48 2b3aA4 TYR 27 HB3 -0.10 0.01 0.07 -0.04 2.98 2.92 2b3aA4 TYR 27 HD2 0.01 -0.08 0.00 -0.04 7.15 7.03 2b3aA4 TYR 27 HE2 0.04 0.15 0.09 -0.04 6.85 7.08 2b3aA4 LYS 28 H 0.17 0.40 0.36 -0.55 8.42 8.81 2b3aA4 LYS 28 HA 0.03 0.17 0.90 -0.75 4.32 4.66 2b3aA4 LYS 28 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 2b3aA4 LYS 28 HB3 -0.04 0.09 -0.16 -0.04 1.79 1.64 2b3aA4 LYS 28 HG2 -0.21 -0.08 -0.08 -0.04 1.46 1.05 2b3aA4 LYS 28 HG3 0.02 -0.02 -0.22 -0.04 1.46 1.20 2b3aA4 LYS 28 HD2 -0.17 -0.00 -0.26 -0.04 1.69 1.22 2b3aA4 LYS 28 HD3 -0.06 0.01 -0.07 -0.04 1.68 1.53 2b3aA4 LYS 28 HE2 -0.11 -0.03 -0.05 -0.04 2.99 2.76 2b3aA4 LYS 28 HE3 -0.39 -0.06 -0.07 -0.04 2.99 2.43 2b3aA4 SER 29 H 0.03 0.18 0.23 -0.55 8.46 8.35 2b3aA4 SER 29 HA 0.06 0.28 1.08 -0.75 4.49 5.16 2b3aA4 SER 29 HB2 0.04 -0.03 0.05 -0.04 3.95 3.97 2b3aA4 SER 29 HB3 0.03 -0.02 0.12 -0.04 3.93 4.01 2b3aA4 ILE 30 H 0.03 0.74 0.37 -0.55 8.25 8.84 2b3aA4 ILE 30 HA 0.00 0.11 0.74 -0.75 4.18 4.28 2b3aA4 ILE 30 HB -0.06 -0.05 -0.09 -0.04 1.89 1.66 2b3aA4 ILE 30 HG12 0.00 0.00 -0.25 -0.04 1.49 1.20 2b3aA4 ILE 30 HG13 -0.03 -0.03 -0.17 -0.04 1.21 0.94 2b3aA4 ILE 30 HG23 -0.03 0.03 -0.06 -0.04 0.93 0.83 2b3aA4 ILE 30 HD13 0.03 0.05 -0.28 -0.04 0.88 0.64 2b3aA4 LEU 31 H -0.00 0.15 0.15 -0.55 8.37 8.12 2b3aA4 LEU 31 HA -0.01 0.31 1.33 -0.75 4.35 5.22 2b3aA4 LEU 31 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 2b3aA4 LEU 31 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2b3aA4 LEU 31 HG 0.02 0.01 -0.39 -0.04 1.64 1.24 2b3aA4 LEU 31 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2b3aA4 LEU 31 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2b3aA4 VAL 32 H -0.04 0.67 0.31 -0.55 8.24 8.63 2b3aA4 VAL 32 HA -0.03 0.19 1.10 -0.75 4.13 4.62 2b3aA4 VAL 32 HB -0.16 -0.00 -0.09 -0.04 2.12 1.83 2b3aA4 VAL 32 HG13 -0.33 0.01 -0.08 -0.04 0.97 0.53 2b3aA4 VAL 32 HG23 -0.12 0.02 -0.08 -0.04 0.95 0.73 2b3aA4 THR 33 H 0.04 0.13 0.19 -0.55 8.28 8.09 2b3aA4 THR 33 HA 0.18 0.37 1.08 -0.75 4.39 5.27 2b3aA4 THR 33 HB 0.06 -0.07 0.17 -0.04 4.32 4.44 2b3aA4 THR 33 HG23 0.04 0.03 -0.03 -0.04 1.22 1.22 2b3aA4 SER 34 H 0.11 0.44 0.26 -0.55 8.46 8.72 2b3aA4 SER 34 HA 0.38 0.06 0.38 -0.75 4.49 4.55 2b3aA4 SER 34 HB2 -0.49 0.05 0.07 -0.04 3.95 3.53 2b3aA4 SER 34 HB3 -0.09 0.04 0.10 -0.04 3.93 3.94 2b3aA4 GLN 35 H 0.06 0.04 -0.23 -0.55 8.47 7.79 2b3aA4 GLN 35 HA 0.03 0.12 0.42 -0.75 4.36 4.17 2b3aA4 GLN 35 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 2b3aA4 GLN 35 HB3 0.03 -0.02 0.02 -0.04 2.02 2.00 2b3aA4 GLN 35 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 2b3aA4 GLN 35 HG3 0.01 0.02 0.07 -0.04 2.39 2.44 2b3aA4 GLN 35 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 2b3aA4 GLN 35 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2b3aA4 ASP 36 H 0.08 0.26 -0.46 -0.55 8.40 7.73 2b3aA4 ASP 36 HA 0.02 0.14 0.65 -0.75 4.63 4.69 2b3aA4 ASP 36 HB2 0.02 -0.06 0.03 -0.04 2.71 2.66 2b3aA4 ASP 36 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 2b3aA4 LYS 37 H 0.01 0.10 0.21 -0.55 8.42 8.18 2b3aA4 LYS 37 HA 0.02 0.13 0.53 -0.75 4.32 4.25 2b3aA4 LYS 37 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 2b3aA4 LYS 37 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 2b3aA4 LYS 37 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 2b3aA4 LYS 37 HG3 0.01 0.11 0.03 -0.04 1.46 1.57 2b3aA4 LYS 37 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.66 2b3aA4 LYS 37 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 2b3aA4 LYS 37 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 2b3aA4 LYS 37 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2b3aA4 ALA 38 H 0.01 0.26 0.19 -0.55 8.40 8.31 2b3aA4 ALA 38 HA -0.02 0.00 0.29 -0.75 4.34 3.86 2b3aA4 ALA 38 HB3 0.02 0.07 0.08 -0.04 1.41 1.54 2b3aA4 PRO 39 HA -0.00 0.10 0.39 -0.51 4.44 4.42 2b3aA4 PRO 39 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 2b3aA4 PRO 39 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2b3aA4 PRO 39 HG2 -0.00 -0.06 0.02 -0.04 2.03 1.95 2b3aA4 PRO 39 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 2b3aA4 PRO 39 HD2 0.00 -0.07 0.09 -0.04 3.68 3.66 2b3aA4 PRO 39 HD3 0.00 0.33 0.29 -0.04 3.65 4.23 2b3aA4 ALA 40 H -0.01 0.17 -0.43 -0.55 8.40 7.59 2b3aA4 ALA 40 HA -0.02 0.11 0.55 -0.75 4.34 4.23 2b3aA4 ALA 40 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2b3aA4 VAL 41 H -0.03 0.53 -0.10 -0.55 8.24 8.08 2b3aA4 VAL 41 HA -0.07 -0.01 0.40 -0.75 4.13 3.70 2b3aA4 VAL 41 HB -0.10 0.13 0.07 -0.04 2.12 2.19 2b3aA4 VAL 41 HG13 -0.25 -0.01 -0.16 -0.04 0.97 0.52 2b3aA4 VAL 41 HG23 -0.07 0.05 -0.17 -0.04 0.95 0.72 2b3aA4 ILE 42 H -0.05 0.57 -0.27 -0.55 8.25 7.96 2b3aA4 ILE 42 HA -0.06 -0.00 0.30 -0.75 4.18 3.67 2b3aA4 ILE 42 HB -0.02 0.24 0.16 -0.04 1.89 2.23 2b3aA4 ILE 42 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 2b3aA4 ILE 42 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.12 2b3aA4 ILE 42 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 2b3aA4 ILE 42 HD13 0.02 -0.03 0.06 -0.04 0.88 0.90 2b3aA4 ARG 43 H -0.03 0.42 -0.29 -0.55 8.46 8.01 2b3aA4 ARG 43 HA -0.05 0.06 0.42 -0.75 4.34 4.02 2b3aA4 ARG 43 HB2 -0.02 0.11 0.26 -0.04 1.90 2.20 2b3aA4 ARG 43 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 2b3aA4 ARG 43 HG2 -0.01 0.01 0.06 -0.04 1.67 1.69 2b3aA4 ARG 43 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2b3aA4 ARG 43 HD2 -0.02 0.06 0.06 -0.04 3.22 3.27 2b3aA4 ARG 43 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 2b3aA4 LYS 44 H -0.04 0.73 0.02 -0.55 8.42 8.57 2b3aA4 LYS 44 HA -0.03 -0.00 0.30 -0.75 4.32 3.83 2b3aA4 LYS 44 HB2 -0.05 0.05 0.08 -0.04 1.87 1.90 2b3aA4 LYS 44 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 2b3aA4 LYS 44 HG2 -0.03 0.42 -0.13 -0.04 1.46 1.67 2b3aA4 LYS 44 HG3 -0.03 -0.06 -0.08 -0.04 1.46 1.25 2b3aA4 LYS 44 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2b3aA4 LYS 44 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2b3aA4 LYS 44 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2b3aA4 LYS 44 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2b3aA4 ALA 45 H -0.07 0.70 -0.24 -0.55 8.40 8.24 2b3aA4 ALA 45 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2b3aA4 ALA 45 HB3 -0.09 -0.00 -0.05 -0.04 1.41 1.22 2b3aA4 MET 46 H -0.10 0.47 -0.22 -0.55 8.47 8.07 2b3aA4 MET 46 HA -0.25 0.04 0.47 -0.75 4.52 4.03 2b3aA4 MET 46 HB2 -0.23 -0.05 0.01 -0.04 2.15 1.83 2b3aA4 MET 46 HB3 -0.19 -0.00 0.03 -0.04 2.03 1.83 2b3aA4 MET 46 HG2 -0.09 0.12 0.14 -0.04 2.63 2.76 2b3aA4 MET 46 HG3 -0.10 0.02 -0.13 -0.04 2.56 2.31 2b3aA4 MET 46 HE3 -0.06 -0.04 -0.37 -0.04 2.10 1.59 2b3aA4 ASP 47 H -0.05 0.73 -0.20 -0.55 8.40 8.33 2b3aA4 ASP 47 HA -0.03 -0.06 0.26 -0.75 4.63 4.05 2b3aA4 ASP 47 HB2 -0.03 0.17 0.04 -0.04 2.71 2.85 2b3aA4 ASP 47 HB3 -0.01 0.24 0.17 -0.04 2.70 3.05 2b3aA4 LYS 48 H 0.01 0.52 -0.33 -0.55 8.42 8.07 2b3aA4 LYS 48 HA 0.01 0.01 0.33 -0.75 4.32 3.92 2b3aA4 LYS 48 HB2 0.04 0.25 0.22 -0.04 1.87 2.34 2b3aA4 LYS 48 HB3 0.07 -0.00 -0.06 -0.04 1.79 1.76 2b3aA4 LYS 48 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 2b3aA4 LYS 48 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 2b3aA4 LYS 48 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 2b3aA4 LYS 48 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2b3aA4 LYS 48 HE2 -0.00 0.25 0.08 -0.04 2.99 3.28 2b3aA4 LYS 48 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.87 2b3aA4 HIS 49 H 0.13 0.31 -0.72 -0.55 8.41 7.59 2b3aA4 HIS 49 HA -0.05 0.16 0.79 -0.75 4.63 4.78 2b3aA4 HIS 49 HB2 -0.13 0.06 0.06 -0.04 3.26 3.20 2b3aA4 HIS 49 HB3 -0.15 -0.06 0.15 -0.04 3.20 3.10 2b3aA4 HIS 49 HD2 -0.07 0.28 -0.12 -0.04 6.97 7.02 2b3aA4 HIS 49 HE1 -0.33 -0.10 -0.21 -0.04 7.75 7.07 2b3aA4 ASN 50 H 0.02 0.44 -0.47 -0.55 8.53 7.97 2b3aA4 ASN 50 HA -0.00 0.07 0.31 -0.75 4.76 4.38 2b3aA4 ASN 50 HB2 -0.00 0.02 -0.14 -0.04 2.88 2.72 2b3aA4 ASN 50 HB3 0.00 0.17 0.02 -0.04 2.79 2.95 2b3aA4 ASN 50 HD21 -0.01 0.01 0.09 -0.04 7.03 7.08 2b3aA4 ASN 50 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.72 2b3aA4 LEU 51 H -0.01 0.36 -0.33 -0.55 8.37 7.83 2b3aA4 LEU 51 HA -0.03 0.15 0.91 -0.75 4.35 4.62 2b3aA4 LEU 51 HB2 -0.11 -0.10 0.12 -0.04 1.64 1.51 2b3aA4 LEU 51 HB3 -0.05 0.08 -0.03 -0.04 1.64 1.59 2b3aA4 LEU 51 HG -0.03 0.09 -0.23 -0.04 1.64 1.43 2b3aA4 LEU 51 HD13 -0.23 -0.02 0.01 -0.04 0.93 0.65 2b3aA4 LEU 51 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 2b3aA4 GLU 52 H -0.03 0.24 -0.25 -0.55 8.60 8.02 2b3aA4 GLU 52 HA -0.04 0.10 0.28 -0.75 4.29 3.88 2b3aA4 GLU 52 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.00 2b3aA4 GLU 52 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 2b3aA4 GLU 52 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 2b3aA4 GLU 52 HG3 -0.02 0.02 0.06 -0.04 2.34 2.35 2b3aA4 GLU 53 H -0.03 0.02 -0.48 -0.55 8.60 7.56 2b3aA4 GLU 53 HA -0.01 0.05 0.23 -0.75 4.29 3.80 2b3aA4 GLU 53 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 2b3aA4 GLU 53 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.96 2b3aA4 GLU 53 HG2 -0.04 -0.07 -0.09 -0.04 2.34 2.10 2b3aA4 GLU 53 HG3 -0.03 0.04 -0.29 -0.04 2.34 2.02 2b3aA4 GLU 54 H -0.08 0.29 -0.59 -0.55 8.60 7.67 2b3aA4 GLU 54 HA 0.00 0.04 0.52 -0.75 4.29 4.10 2b3aA4 GLU 54 HB2 -0.27 0.15 0.04 -0.04 2.09 1.97 2b3aA4 GLU 54 HB3 -0.57 -0.04 -0.00 -0.04 1.99 1.34 2b3aA4 GLU 54 HG2 -0.14 -0.04 -0.04 -0.04 2.34 2.07 2b3aA4 GLU 54 HG3 -0.39 -0.02 -0.02 -0.04 2.34 1.87 2b3aA4 GLU 55 H 0.12 0.10 0.23 -0.55 8.60 8.51 2b3aA4 GLU 55 HA 0.01 0.36 1.02 -0.75 4.29 4.93 2b3aA4 GLU 55 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 2b3aA4 GLU 55 HB3 0.05 -0.30 0.07 -0.04 1.99 1.77 2b3aA4 GLU 55 HG2 0.02 -0.00 0.04 -0.04 2.34 2.35 2b3aA4 GLU 55 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 2b3aA4 PRO 56 HA 0.08 0.28 0.50 -0.51 4.44 4.79 2b3aA4 PRO 56 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2b3aA4 PRO 56 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2b3aA4 PRO 56 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 2b3aA4 PRO 56 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 2b3aA4 PRO 56 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 2b3aA4 PRO 56 HD3 0.00 0.27 0.19 -0.04 3.65 4.07 2b3aA4 GLU 57 H 0.05 -0.02 -0.46 -0.55 8.60 7.62 2b3aA4 GLU 57 HA 0.01 0.11 0.55 -0.75 4.29 4.21 2b3aA4 GLU 57 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 2b3aA4 GLU 57 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2b3aA4 GLU 57 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 2b3aA4 GLU 57 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2b3aA4 ASP 58 H 0.08 0.11 -0.10 -0.55 8.40 7.94 2b3aA4 ASP 58 HA -0.08 0.25 0.91 -0.75 4.63 4.95 2b3aA4 ASP 58 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.76 2b3aA4 ASP 58 HB3 -0.39 -0.04 -0.02 -0.04 2.70 2.21 2b3aA4 TYR 59 H 0.21 0.33 0.19 -0.55 8.29 8.46 2b3aA4 TYR 59 HA -0.01 0.38 1.02 -0.75 4.56 5.19 2b3aA4 TYR 59 HB2 -0.03 -0.02 -0.10 -0.04 3.06 2.87 2b3aA4 TYR 59 HB3 -0.03 -0.07 0.05 -0.04 2.98 2.89 2b3aA4 TYR 59 HD2 -0.03 0.09 -0.20 -0.04 7.15 6.97 2b3aA4 TYR 59 HE2 -0.02 -0.04 -0.08 -0.04 6.85 6.67 2b3aA4 GLU 60 H 0.14 0.44 0.39 -0.55 8.60 9.03 2b3aA4 GLU 60 HA 0.05 0.09 0.69 -0.75 4.29 4.37 2b3aA4 GLU 60 HB2 0.03 0.07 0.04 -0.04 2.09 2.20 2b3aA4 GLU 60 HB3 0.03 0.15 -0.06 -0.04 1.99 2.07 2b3aA4 GLU 60 HG2 0.01 0.07 -0.29 -0.04 2.34 2.08 2b3aA4 GLU 60 HG3 0.02 -0.08 -0.11 -0.04 2.34 2.14 2b3aA4 LEU 61 H 0.05 0.22 0.21 -0.55 8.37 8.29 2b3aA4 LEU 61 HA 0.07 0.32 1.25 -0.75 4.35 5.24 2b3aA4 LEU 61 HB2 0.04 0.04 0.01 -0.04 1.64 1.68 2b3aA4 LEU 61 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 2b3aA4 LEU 61 HG 0.30 0.05 -0.20 -0.04 1.64 1.75 2b3aA4 LEU 61 HD13 -0.25 -0.01 -0.21 -0.04 0.93 0.42 2b3aA4 LEU 61 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2b3aA4 LEU 62 H 0.12 0.73 0.44 -0.55 8.37 9.11 2b3aA4 LEU 62 HA 0.05 0.04 0.89 -0.75 4.35 4.58 2b3aA4 LEU 62 HB2 0.05 0.01 -0.08 -0.04 1.64 1.58 2b3aA4 LEU 62 HB3 0.04 -0.10 -0.01 -0.04 1.64 1.53 2b3aA4 LEU 62 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 2b3aA4 LEU 62 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2b3aA4 LEU 62 HD23 -0.01 0.04 -0.37 -0.04 0.89 0.51 2b3aA4 GLN 63 H -0.03 0.93 0.37 -0.55 8.47 9.19 2b3aA4 GLN 63 HA -0.37 0.36 1.14 -0.75 4.36 4.73 2b3aA4 GLN 63 HB2 -0.14 0.04 0.17 -0.04 2.15 2.19 2b3aA4 GLN 63 HB3 -0.25 -0.00 -0.10 -0.04 2.02 1.63 2b3aA4 GLN 63 HG2 -1.42 0.08 -0.01 -0.04 2.40 1.01 2b3aA4 GLN 63 HG3 -0.26 -0.03 -0.08 -0.04 2.39 1.98 2b3aA4 GLN 63 HE21 -0.08 -0.19 0.10 -0.04 6.97 6.76 2b3aA4 GLN 63 HE22 -0.74 0.01 -0.06 -0.04 7.69 6.85 2b3aA4 ILE 64 H -0.18 0.88 0.27 -0.55 8.25 8.67 2b3aA4 ILE 64 HA -0.05 0.17 1.01 -0.75 4.18 4.56 2b3aA4 ILE 64 HB -0.02 -0.02 -0.14 -0.04 1.89 1.67 2b3aA4 ILE 64 HG12 -0.00 0.01 -0.20 -0.04 1.49 1.26 2b3aA4 ILE 64 HG13 -0.02 0.10 -0.21 -0.04 1.21 1.04 2b3aA4 ILE 64 HG23 -0.02 -0.01 -0.33 -0.04 0.93 0.54 2b3aA4 ILE 64 HD13 0.01 -0.01 -0.42 -0.04 0.88 0.42 2b3aA4 LEU 65 H -0.04 0.35 0.05 -0.55 8.37 8.18 2b3aA4 LEU 65 HA -0.06 0.34 0.99 -0.75 4.35 4.86 2b3aA4 LEU 65 HB2 -0.03 -0.03 0.26 -0.04 1.64 1.80 2b3aA4 LEU 65 HB3 -0.03 -0.00 0.08 -0.04 1.64 1.64 2b3aA4 LEU 65 HG -0.03 0.07 -0.05 -0.04 1.64 1.58 2b3aA4 LEU 65 HD13 -0.06 -0.01 -0.31 -0.04 0.93 0.51 2b3aA4 LEU 65 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2b3aA4 SER 66 H -0.03 0.24 0.07 -0.55 8.46 8.20 2b3aA4 SER 66 HA -0.02 0.15 0.64 -0.75 4.49 4.51 2b3aA4 SER 66 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 2b3aA4 SER 66 HB3 -0.02 0.03 0.08 -0.04 3.93 3.99 2b3aA4 ASP 67 H -0.01 0.23 -0.06 -0.55 8.40 8.00 2b3aA4 ASP 67 HA -0.01 0.08 0.33 -0.75 4.63 4.28 2b3aA4 ASP 67 HB2 -0.01 0.01 -0.07 -0.04 2.71 2.60 2b3aA4 ASP 67 HB3 -0.01 0.07 -0.22 -0.04 2.70 2.50 2b3aA4 ASP 68 H -0.01 0.67 0.59 -0.55 8.40 9.11 2b3aA4 ASP 68 HA -0.00 0.22 0.67 -0.75 4.63 4.76 2b3aA4 ASP 68 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.60 2b3aA4 ASP 68 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.75 2b3aA4 ARG 69 H -0.01 0.22 0.17 -0.55 8.46 8.29 2b3aA4 ARG 69 HA -0.01 0.14 0.69 -0.75 4.34 4.41 2b3aA4 ARG 69 HB2 -0.02 -0.14 0.24 -0.04 1.90 1.95 2b3aA4 ARG 69 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 2b3aA4 ARG 69 HG2 -0.01 -0.02 0.13 -0.04 1.67 1.72 2b3aA4 ARG 69 HG3 -0.01 0.03 0.08 -0.04 1.67 1.72 2b3aA4 ARG 69 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 2b3aA4 ARG 69 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 2b3aA4 LYS 70 H -0.01 0.50 0.28 -0.55 8.42 8.63 2b3aA4 LYS 70 HA -0.03 0.22 1.11 -0.75 4.32 4.87 2b3aA4 LYS 70 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 2b3aA4 LYS 70 HB3 -0.01 0.00 -0.11 -0.04 1.79 1.63 2b3aA4 LYS 70 HG2 -0.01 -0.10 -0.30 -0.04 1.46 1.00 2b3aA4 LYS 70 HG3 -0.01 0.11 -0.37 -0.04 1.46 1.15 2b3aA4 LYS 70 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 2b3aA4 LYS 70 HD3 0.00 -0.03 -0.15 -0.04 1.68 1.46 2b3aA4 LYS 70 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 2b3aA4 LYS 70 HE3 0.00 -0.08 -0.12 -0.04 2.99 2.75 2b3aA4 LEU 71 H -0.04 0.89 0.22 -0.55 8.37 8.89 2b3aA4 LEU 71 HA -0.01 0.13 0.83 -0.75 4.35 4.56 2b3aA4 LEU 71 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 2b3aA4 LEU 71 HB3 -0.01 0.09 -0.05 -0.04 1.64 1.62 2b3aA4 LEU 71 HG -0.03 -0.06 -0.35 -0.04 1.64 1.16 2b3aA4 LEU 71 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2b3aA4 LEU 71 HD23 -0.01 0.04 -0.21 -0.04 0.89 0.67 2b3aA4 LYS 72 H 0.01 0.16 0.17 -0.55 8.42 8.20 2b3aA4 LYS 72 HA 0.02 0.04 0.71 -0.75 4.32 4.33 2b3aA4 LYS 72 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2b3aA4 LYS 72 HB3 0.02 0.06 -0.10 -0.04 1.79 1.72 2b3aA4 LYS 72 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 2b3aA4 LYS 72 HG3 0.02 -0.00 -0.10 -0.04 1.46 1.34 2b3aA4 LYS 72 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2b3aA4 LYS 72 HD3 0.01 0.01 -0.08 -0.04 1.68 1.57 2b3aA4 LYS 72 HE2 0.00 -0.01 -0.29 -0.04 2.99 2.65 2b3aA4 LYS 72 HE3 0.00 -0.26 -0.14 -0.04 2.99 2.55 2b3aA4 ILE 73 H 0.06 0.60 0.43 -0.55 8.25 8.78 2b3aA4 ILE 73 HA 0.05 0.19 0.96 -0.75 4.18 4.63 2b3aA4 ILE 73 HB 0.12 0.11 0.16 -0.04 1.89 2.23 2b3aA4 ILE 73 HG12 0.10 -0.06 -0.08 -0.04 1.49 1.41 2b3aA4 ILE 73 HG13 0.27 -0.06 -0.16 -0.04 1.21 1.22 2b3aA4 ILE 73 HG23 0.09 0.00 -0.09 -0.04 0.93 0.90 2b3aA4 ILE 73 HD13 0.03 0.01 -0.25 -0.04 0.88 0.63 2b3aA4 PRO 74 HA 0.02 0.18 0.61 -0.51 4.44 4.74 2b3aA4 PRO 74 HB2 0.02 -0.20 0.15 -0.04 2.28 2.21 2b3aA4 PRO 74 HB3 0.02 0.11 0.07 -0.04 2.02 2.17 2b3aA4 PRO 74 HG2 0.02 -0.14 -0.03 -0.04 2.03 1.84 2b3aA4 PRO 74 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 2b3aA4 PRO 74 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 2b3aA4 PRO 74 HD3 0.03 0.40 0.23 -0.04 3.65 4.28 2b3aA4 GLU 75 H 0.01 0.12 0.17 -0.55 8.60 8.36 2b3aA4 GLU 75 HA 0.01 0.14 0.34 -0.75 4.29 4.02 2b3aA4 GLU 75 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 2b3aA4 GLU 75 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 2b3aA4 GLU 75 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 2b3aA4 GLU 75 HG3 0.01 -0.05 0.10 -0.04 2.34 2.36 2b3aA4 ASN 76 H 0.01 0.03 0.04 -0.55 8.53 8.06 2b3aA4 ASN 76 HA -0.00 0.14 0.35 -0.75 4.76 4.50 2b3aA4 ASN 76 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 2b3aA4 ASN 76 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 2b3aA4 ASN 76 HD21 -0.02 0.01 0.00 -0.04 7.03 6.99 2b3aA4 ASN 76 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2b3aA4 ALA 77 H 0.02 0.01 -0.44 -0.55 8.40 7.45 2b3aA4 ALA 77 HA 0.00 0.08 0.42 -0.75 4.34 4.09 2b3aA4 ALA 77 HB3 0.05 0.04 -0.02 -0.04 1.41 1.43 2b3aA4 ASN 78 H -0.02 0.14 0.19 -0.55 8.53 8.29 2b3aA4 ASN 78 HA 0.04 0.09 0.61 -0.75 4.76 4.74 2b3aA4 ASN 78 HB2 -0.07 -0.01 0.11 -0.04 2.88 2.86 2b3aA4 ASN 78 HB3 0.14 -0.02 0.05 -0.04 2.79 2.91 2b3aA4 ASN 78 HD21 -0.14 0.04 0.03 -0.04 7.03 6.92 2b3aA4 ASN 78 HD22 -0.16 -0.00 0.03 -0.04 7.74 7.57 2b3aA4 VAL 79 H 0.09 0.23 0.18 -0.55 8.24 8.19 2b3aA4 VAL 79 HA 0.07 0.12 0.22 -0.75 4.13 3.79 2b3aA4 VAL 79 HB -0.07 0.05 0.09 -0.04 2.12 2.15 2b3aA4 VAL 79 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 2b3aA4 VAL 79 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.82 2b3aA4 PHE 80 H 0.27 0.10 -0.18 -0.55 8.34 7.98 2b3aA4 PHE 80 HA 0.03 0.10 0.20 -0.75 4.62 4.20 2b3aA4 PHE 80 HB2 0.21 -0.05 0.01 -0.04 3.15 3.28 2b3aA4 PHE 80 HB3 0.03 0.06 -0.07 -0.04 3.06 3.04 2b3aA4 PHE 80 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 2b3aA4 PHE 80 HE2 -0.02 0.00 -0.53 -0.04 7.38 6.80 2b3aA4 PHE 80 HZ -0.01 -0.05 -0.49 -0.04 7.32 6.73 2b3aA4 TYR 81 H 0.38 0.08 -0.68 -0.55 8.29 7.52 2b3aA4 TYR 81 HA 0.07 0.17 0.59 -0.75 4.56 4.64 2b3aA4 TYR 81 HB2 0.06 0.00 0.08 -0.04 3.06 3.17 2b3aA4 TYR 81 HB3 0.04 0.01 -0.01 -0.04 2.98 2.99 2b3aA4 TYR 81 HD2 0.08 -0.07 -0.08 -0.04 7.15 7.04 2b3aA4 TYR 81 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2b3aA4 ALA 82 H 0.16 0.35 -0.08 -0.55 8.40 8.28 2b3aA4 ALA 82 HA 0.08 0.13 0.71 -0.75 4.34 4.50 2b3aA4 ALA 82 HB3 0.08 -0.05 -0.06 -0.04 1.41 1.34 2b3aA4 MET 83 H 0.05 0.40 -0.10 -0.55 8.47 8.27 2b3aA4 MET 83 HA -0.00 0.02 0.44 -0.75 4.52 4.22 2b3aA4 MET 83 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 2b3aA4 MET 83 HB3 0.05 -0.04 0.03 -0.04 2.03 2.03 2b3aA4 MET 83 HG2 -0.21 -0.14 -0.16 -0.04 2.63 2.08 2b3aA4 MET 83 HG3 -0.04 0.09 -0.12 -0.04 2.56 2.45 2b3aA4 MET 83 HE3 -0.56 -0.05 -0.04 -0.04 2.10 1.41 2b3aA4 ASN 84 H -0.02 0.08 0.14 -0.55 8.53 8.19 2b3aA4 ASN 84 HA 0.01 0.26 0.81 -0.75 4.76 5.09 2b3aA4 ASN 84 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 2b3aA4 ASN 84 HB3 -0.01 0.03 -0.04 -0.04 2.79 2.73 2b3aA4 ASN 84 HD21 -0.10 -0.05 0.05 -0.04 7.03 6.88 2b3aA4 ASN 84 HD22 -0.05 0.10 0.01 -0.04 7.74 7.76 2b3aA4 SER 85 H 0.06 0.22 0.13 -0.55 8.46 8.32 2b3aA4 SER 85 HA 0.36 0.29 0.96 -0.75 4.49 5.35 2b3aA4 SER 85 HB2 0.13 -0.12 0.13 -0.04 3.95 4.04 2b3aA4 SER 85 HB3 0.05 0.11 -0.16 -0.04 3.93 3.89 2b3aA4 THR 86 H 0.17 0.14 0.15 -0.55 8.28 8.19 2b3aA4 THR 86 HA 0.03 0.00 0.29 -0.75 4.39 3.96 2b3aA4 THR 86 HB 0.02 0.18 0.15 -0.04 4.32 4.63 2b3aA4 THR 86 HG23 0.01 -0.01 0.11 -0.04 1.22 1.29 2b3aA4 ALA 87 H -0.03 0.26 -0.17 -0.55 8.40 7.92 2b3aA4 ALA 87 HA -0.07 0.04 0.44 -0.75 4.34 4.00 2b3aA4 ALA 87 HB3 -0.02 0.04 -0.18 -0.04 1.41 1.21 2b3aA4 ASN 88 H -0.12 0.12 0.10 -0.55 8.53 8.09 2b3aA4 ASN 88 HA -0.41 0.05 0.63 -0.75 4.76 4.28 2b3aA4 ASN 88 HB2 -0.11 0.00 -0.04 -0.04 2.88 2.69 2b3aA4 ASN 88 HB3 -0.12 -0.02 0.09 -0.04 2.79 2.70 2b3aA4 ASN 88 HD21 -0.05 0.21 0.13 -0.04 7.03 7.28 2b3aA4 ASN 88 HD22 -0.07 -0.09 0.09 -0.04 7.74 7.63 2b3aA4 TYR 89 H -0.39 0.13 0.15 -0.55 8.29 7.63 2b3aA4 TYR 89 HA -0.13 0.20 0.87 -0.75 4.56 4.75 2b3aA4 TYR 89 HB2 0.12 -0.14 0.36 -0.04 3.06 3.36 2b3aA4 TYR 89 HB3 0.01 0.02 0.14 -0.04 2.98 3.10 2b3aA4 TYR 89 HD2 0.01 0.19 0.10 -0.04 7.15 7.42 2b3aA4 TYR 89 HE2 0.01 -0.15 0.16 -0.04 6.85 6.83 2b3aA4 ASP 90 H -0.14 0.51 0.21 -0.55 8.40 8.43 2b3aA4 ASP 90 HA 0.13 0.20 1.07 -0.75 4.63 5.28 2b3aA4 ASP 90 HB2 -0.01 -0.03 -0.13 -0.04 2.71 2.50 2b3aA4 ASP 90 HB3 -0.04 0.04 0.06 -0.04 2.70 2.73 2b3aA4 PHE 91 H 0.25 0.31 0.30 -0.55 8.34 8.65 2b3aA4 PHE 91 HA 0.02 0.46 1.21 -0.75 4.62 5.56 2b3aA4 PHE 91 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 2b3aA4 PHE 91 HB3 0.01 -0.02 0.04 -0.04 3.06 3.05 2b3aA4 PHE 91 HD2 0.02 0.13 -0.19 -0.04 7.28 7.20 2b3aA4 PHE 91 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.19 2b3aA4 PHE 91 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 2b3aA4 VAL 92 H 0.14 0.65 0.40 -0.55 8.24 8.88 2b3aA4 VAL 92 HA 0.07 0.46 0.94 -0.75 4.13 4.84 2b3aA4 VAL 92 HB 0.05 -0.03 -0.04 -0.04 2.12 2.06 2b3aA4 VAL 92 HG13 0.05 0.02 -0.32 -0.04 0.97 0.68 2b3aA4 VAL 92 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 2b3aA4 LEU 93 H -0.02 0.33 0.25 -0.55 8.37 8.39 2b3aA4 LEU 93 HA 0.05 0.34 1.22 -0.75 4.35 5.20 2b3aA4 LEU 93 HB2 -0.04 0.05 0.01 -0.04 1.64 1.62 2b3aA4 LEU 93 HB3 -0.14 0.00 0.03 -0.04 1.64 1.50 2b3aA4 LEU 93 HG 0.12 0.06 -0.24 -0.04 1.64 1.55 2b3aA4 LEU 93 HD13 -0.44 0.02 -0.09 -0.04 0.93 0.38 2b3aA4 LEU 93 HD23 -0.12 -0.05 0.06 -0.04 0.89 0.74 2b3aA4 LYS 94 H 0.11 0.79 0.39 -0.55 8.42 9.15 2b3aA4 LYS 94 HA 0.06 0.07 0.65 -0.75 4.32 4.35 2b3aA4 LYS 94 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 2b3aA4 LYS 94 HB3 0.01 0.04 -0.13 -0.04 1.79 1.66 2b3aA4 LYS 94 HG2 0.03 0.00 -0.19 -0.04 1.46 1.26 2b3aA4 LYS 94 HG3 0.05 0.03 -0.23 -0.04 1.46 1.26 2b3aA4 LYS 94 HD2 0.03 -0.04 -0.20 -0.04 1.69 1.44 2b3aA4 LYS 94 HD3 0.03 0.01 -0.29 -0.04 1.68 1.39 2b3aA4 LYS 94 HE2 0.01 0.01 -0.13 -0.04 2.99 2.85 2b3aA4 LYS 94 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.81 2b3aA4 LYS 95 H -0.05 0.16 0.10 -0.55 8.42 8.08 2b3aA4 LYS 95 HA -0.60 0.21 0.78 -0.75 4.32 3.96 2b3aA4 LYS 95 HB2 -0.35 -0.07 0.01 -0.04 1.87 1.42 2b3aA4 LYS 95 HB3 -0.19 -0.01 0.08 -0.04 1.79 1.63 2b3aA4 LYS 95 HG2 -0.31 0.12 -0.36 -0.04 1.46 0.86 2b3aA4 LYS 95 HG3 -0.93 -0.07 -0.12 -0.04 1.46 0.31 2b3aA4 LYS 95 HD2 -0.17 -0.08 -0.06 -0.04 1.69 1.34 2b3aA4 LYS 95 HD3 -0.13 0.05 -0.09 -0.04 1.68 1.46 2b3aA4 LYS 95 HE2 -0.11 -0.07 -0.05 -0.04 2.99 2.71 2b3aA4 LYS 95 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2b3aA4 ARG 96 H -0.19 0.90 0.26 -0.55 8.46 8.88 2b3aA4 ARG 96 HA -0.07 0.05 0.92 -0.75 4.34 4.48 2b3aA4 ARG 96 HB2 -0.06 0.16 0.18 -0.04 1.90 2.14 2b3aA4 ARG 96 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.69 2b3aA4 ARG 96 HG2 -0.03 -0.05 -0.16 -0.04 1.67 1.39 2b3aA4 ARG 96 HG3 -0.03 0.07 -0.09 -0.04 1.67 1.57 2b3aA4 ARG 96 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2b3aA4 ARG 96 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2b3aA4 THR 97 H -0.06 0.23 0.05 -0.55 8.28 7.96 2b3aA4 THR 97 HA -0.05 0.03 0.16 -0.75 4.39 3.78 2b3aA4 THR 97 HB -0.03 -0.00 0.05 -0.04 4.32 4.29 2b3aA4 THR 97 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11