============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 -8.487 36.091 5.448 -99.200 -91.000 TYR 80 0.840 -20.166 23.235 -5.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5sA1 MET 0 HA -0.00 -0.10 0.21 -0.75 4.52 3.87 2b5sA1 MET 0 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 2b5sA1 MET 0 HB3 -0.00 -0.00 -0.00 -0.04 2.03 1.98 2b5sA1 MET 0 HG2 -0.00 -0.02 -0.08 -0.04 2.63 2.49 2b5sA1 MET 0 HG3 -0.00 0.05 -0.16 -0.04 2.56 2.40 2b5sA1 MET 0 HE3 -0.00 0.00 0.07 -0.04 2.10 2.13 2b5sA1 ILE 1 H -0.00 0.22 0.16 -0.55 8.25 8.08 2b5sA1 ILE 1 HA -0.00 0.17 0.70 -0.75 4.18 4.30 2b5sA1 ILE 1 HB -0.00 -0.03 0.03 -0.04 1.89 1.85 2b5sA1 ILE 1 HG12 -0.00 0.10 -0.10 -0.04 1.49 1.45 2b5sA1 ILE 1 HG13 -0.00 -0.10 -0.00 -0.04 1.21 1.07 2b5sA1 ILE 1 HG23 -0.00 0.02 -0.26 -0.04 0.93 0.64 2b5sA1 ILE 1 HD13 -0.00 -0.02 -0.47 -0.04 0.88 0.34 2b5sA1 THR 2 H -0.00 0.15 0.17 -0.55 8.28 8.06 2b5sA1 THR 2 HA -0.00 0.31 1.02 -0.75 4.39 4.96 2b5sA1 THR 2 HB -0.00 -0.04 0.16 -0.04 4.32 4.40 2b5sA1 THR 2 HG23 -0.00 0.06 -0.10 -0.04 1.22 1.13 2b5sA1 CYS 3 H -0.00 0.25 0.17 -0.55 8.50 8.37 2b5sA1 CYS 3 HA -0.00 0.14 0.52 -0.75 4.58 4.48 2b5sA1 CYS 3 HB2 -0.00 0.01 0.12 -0.04 2.97 3.06 2b5sA1 CYS 3 HB3 -0.00 0.07 0.10 -0.04 2.97 3.09 2b5sA1 GLY 4 H -0.00 0.05 -0.24 -0.55 8.43 7.69 2b5sA1 GLY 4 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 2b5sA1 GLY 4 HA3 0.00 0.09 0.24 -0.51 4.01 3.83 2b5sA1 GLN 5 H 0.00 0.11 -0.27 -0.55 8.47 7.77 2b5sA1 GLN 5 HA 0.00 0.11 0.46 -0.75 4.36 4.17 2b5sA1 GLN 5 HB2 0.00 0.10 0.15 -0.04 2.15 2.36 2b5sA1 GLN 5 HB3 0.00 0.10 0.00 -0.04 2.02 2.08 2b5sA1 GLN 5 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 2b5sA1 GLN 5 HG3 0.00 -0.13 0.04 -0.04 2.39 2.26 2b5sA1 GLN 5 HE21 0.00 0.11 0.04 -0.04 6.97 7.08 2b5sA1 GLN 5 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2b5sA1 VAL 6 H 0.00 0.21 -0.27 -0.55 8.24 7.63 2b5sA1 VAL 6 HA 0.00 0.10 0.39 -0.75 4.13 3.87 2b5sA1 VAL 6 HB 0.00 0.09 0.10 -0.04 2.12 2.27 2b5sA1 VAL 6 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 2b5sA1 VAL 6 HG23 -0.00 0.06 0.03 -0.04 0.95 0.99 2b5sA1 SER 7 H 0.00 0.50 -0.07 -0.55 8.46 8.34 2b5sA1 SER 7 HA 0.01 0.06 0.39 -0.75 4.49 4.19 2b5sA1 SER 7 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2b5sA1 SER 7 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2b5sA1 SER 8 H 0.00 0.46 -0.26 -0.55 8.46 8.12 2b5sA1 SER 8 HA 0.00 0.01 0.41 -0.75 4.49 4.16 2b5sA1 SER 8 HB2 0.00 0.07 0.18 -0.04 3.95 4.16 2b5sA1 SER 8 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 2b5sA1 SER 9 H 0.00 0.43 -0.29 -0.55 8.46 8.06 2b5sA1 SER 9 HA 0.00 0.03 0.46 -0.75 4.49 4.22 2b5sA1 SER 9 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 2b5sA1 SER 9 HB3 0.00 -0.02 0.08 -0.04 3.93 3.94 2b5sA1 LEU 10 H 0.01 0.61 -0.03 -0.55 8.37 8.41 2b5sA1 LEU 10 HA 0.01 0.10 0.59 -0.75 4.35 4.30 2b5sA1 LEU 10 HB2 0.01 0.05 0.01 -0.04 1.64 1.66 2b5sA1 LEU 10 HB3 0.02 -0.07 0.02 -0.04 1.64 1.56 2b5sA1 LEU 10 HG 0.01 0.11 -0.00 -0.04 1.64 1.72 2b5sA1 LEU 10 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2b5sA1 LEU 10 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 2b5sA1 ALA 11 H 0.01 0.48 -0.28 -0.55 8.40 8.06 2b5sA1 ALA 11 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 2b5sA1 ALA 11 HB3 0.01 0.05 0.08 -0.04 1.41 1.50 2b5sA1 PRO 12 HA 0.01 0.03 0.36 -0.51 4.44 4.33 2b5sA1 PRO 12 HB2 0.00 0.03 -0.36 -0.04 2.28 1.91 2b5sA1 PRO 12 HB3 0.01 -0.10 -0.03 -0.04 2.02 1.86 2b5sA1 PRO 12 HG2 0.00 0.11 -0.04 -0.04 2.03 2.05 2b5sA1 PRO 12 HG3 0.01 -0.03 -0.01 -0.04 2.03 1.95 2b5sA1 PRO 12 HD2 0.01 0.32 -0.32 -0.04 3.68 3.65 2b5sA1 PRO 12 HD3 0.01 0.16 -0.10 -0.04 3.65 3.68 2b5sA1 CYS 13 H 0.02 0.76 -0.53 -0.55 8.50 8.21 2b5sA1 CYS 13 HA 0.05 0.05 0.67 -0.75 4.58 4.59 2b5sA1 CYS 13 HB2 0.04 0.21 0.07 -0.04 2.97 3.25 2b5sA1 CYS 13 HB3 0.06 -0.10 0.07 -0.04 2.97 2.97 2b5sA1 ILE 14 H 0.03 0.63 -0.05 -0.55 8.25 8.31 2b5sA1 ILE 14 HA 0.04 -0.02 0.31 -0.75 4.18 3.76 2b5sA1 ILE 14 HB 0.02 0.07 0.14 -0.04 1.89 2.07 2b5sA1 ILE 14 HG12 0.02 -0.05 0.01 -0.04 1.49 1.42 2b5sA1 ILE 14 HG13 0.02 0.10 0.17 -0.04 1.21 1.46 2b5sA1 ILE 14 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.75 2b5sA1 ILE 14 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 2b5sA1 PRO 15 HA 0.02 0.05 0.40 -0.51 4.44 4.39 2b5sA1 PRO 15 HB2 0.07 0.06 0.05 -0.04 2.28 2.41 2b5sA1 PRO 15 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2b5sA1 PRO 15 HG2 0.03 0.03 0.04 -0.04 2.03 2.10 2b5sA1 PRO 15 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 2b5sA1 PRO 15 HD2 0.05 0.26 -0.23 -0.04 3.68 3.72 2b5sA1 PRO 15 HD3 0.03 0.12 0.05 -0.04 3.65 3.82 2b5sA1 TYR 16 H 0.16 0.22 -0.28 -0.55 8.29 7.83 2b5sA1 TYR 16 HA 0.00 0.10 0.30 -0.75 4.56 4.21 2b5sA1 TYR 16 HB2 0.00 0.18 0.08 -0.04 3.06 3.28 2b5sA1 TYR 16 HB3 0.00 0.10 0.08 -0.04 2.98 3.13 2b5sA1 TYR 16 HD2 0.00 0.09 -0.44 -0.04 7.15 6.75 2b5sA1 TYR 16 HE2 0.00 0.08 -0.03 -0.04 6.85 6.86 2b5sA1 VAL 17 H 0.10 0.53 -0.03 -0.55 8.24 8.28 2b5sA1 VAL 17 HA -0.06 -0.03 0.41 -0.75 4.13 3.69 2b5sA1 VAL 17 HB 0.02 -0.10 0.04 -0.04 2.12 2.04 2b5sA1 VAL 17 HG13 0.10 0.07 -0.06 -0.04 0.97 1.04 2b5sA1 VAL 17 HG23 0.02 0.05 -0.09 -0.04 0.95 0.88 2b5sA1 ARG 18 H -0.02 0.45 -0.31 -0.55 8.46 8.02 2b5sA1 ARG 18 HA -0.04 0.17 0.74 -0.75 4.34 4.46 2b5sA1 ARG 18 HB2 -0.01 0.06 0.11 -0.04 1.90 2.01 2b5sA1 ARG 18 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 2b5sA1 ARG 18 HG2 -0.01 -0.02 -0.36 -0.04 1.67 1.23 2b5sA1 ARG 18 HG3 -0.00 0.04 -0.08 -0.04 1.67 1.58 2b5sA1 ARG 18 HD2 0.00 -0.09 -0.11 -0.04 3.22 2.98 2b5sA1 ARG 18 HD3 0.00 -0.08 -0.11 -0.04 3.22 2.98 2b5sA1 GLY 19 H -0.09 0.53 0.17 -0.55 8.43 8.50 2b5sA1 GLY 19 HA2 -0.08 0.14 0.93 -0.51 4.01 4.49 2b5sA1 GLY 19 HA3 -0.05 -0.06 0.33 -0.51 4.01 3.72 2b5sA1 GLY 20 H -0.34 0.52 0.17 -0.55 8.43 8.23 2b5sA1 GLY 20 HA2 -1.13 0.08 0.38 -0.51 4.01 2.83 2b5sA1 GLY 20 HA3 -0.29 -0.03 0.41 -0.51 4.01 3.59 2b5sA1 GLY 21 H 0.12 0.09 0.13 -0.55 8.43 8.23 2b5sA1 GLY 21 HA2 0.09 -0.03 0.33 -0.51 4.01 3.89 2b5sA1 GLY 21 HA3 0.08 0.15 0.82 -0.51 4.01 4.55 2b5sA1 ALA 22 H 0.10 0.15 0.11 -0.55 8.40 8.22 2b5sA1 ALA 22 HA 0.04 0.04 0.45 -0.75 4.34 4.13 2b5sA1 ALA 22 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 2b5sA1 VAL 23 H -0.04 0.17 0.05 -0.55 8.24 7.87 2b5sA1 VAL 23 HA -0.16 0.18 0.80 -0.75 4.13 4.20 2b5sA1 VAL 23 HB -0.15 -0.03 0.18 -0.04 2.12 2.07 2b5sA1 VAL 23 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.64 2b5sA1 VAL 23 HG23 -0.65 0.04 -0.13 -0.04 0.95 0.16 2b5sA1 PRO 24 HA -0.02 0.15 0.53 -0.51 4.44 4.59 2b5sA1 PRO 24 HB2 -0.01 -0.09 0.07 -0.04 2.28 2.21 2b5sA1 PRO 24 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2b5sA1 PRO 24 HG2 -0.01 -0.18 0.03 -0.04 2.03 1.84 2b5sA1 PRO 24 HG3 0.01 0.16 0.07 -0.04 2.03 2.23 2b5sA1 PRO 24 HD2 -0.02 0.17 0.15 -0.04 3.68 3.94 2b5sA1 PRO 24 HD3 0.01 0.15 -0.19 -0.04 3.65 3.57 2b5sA1 PRO 25 HA -0.02 0.14 0.46 -0.51 4.44 4.50 2b5sA1 PRO 25 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 2b5sA1 PRO 25 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2b5sA1 PRO 25 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2b5sA1 PRO 25 HG3 -0.01 0.11 0.13 -0.04 2.03 2.21 2b5sA1 PRO 25 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 2b5sA1 PRO 25 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 2b5sA1 ALA 26 H -0.01 0.14 -0.15 -0.55 8.40 7.84 2b5sA1 ALA 26 HA -0.01 0.06 0.37 -0.75 4.34 4.01 2b5sA1 ALA 26 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2b5sA1 CYS 27 H -0.02 0.26 -0.48 -0.55 8.50 7.72 2b5sA1 CYS 27 HA -0.00 0.09 0.37 -0.75 4.58 4.28 2b5sA1 CYS 27 HB2 -0.01 0.10 -0.24 -0.04 2.97 2.79 2b5sA1 CYS 27 HB3 -0.04 0.18 0.01 -0.04 2.97 3.08 2b5sA1 CYS 28 H -0.03 0.33 -0.14 -0.55 8.50 8.11 2b5sA1 CYS 28 HA -0.03 0.04 0.44 -0.75 4.58 4.28 2b5sA1 CYS 28 HB2 -0.03 0.07 0.17 -0.04 2.97 3.14 2b5sA1 CYS 28 HB3 -0.02 0.04 0.04 -0.04 2.97 2.99 2b5sA1 ASN 29 H -0.01 0.66 -0.02 -0.55 8.53 8.61 2b5sA1 ASN 29 HA -0.01 0.02 0.40 -0.75 4.76 4.43 2b5sA1 ASN 29 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 2b5sA1 ASN 29 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 2b5sA1 ASN 29 HD21 -0.01 -0.05 -0.11 -0.04 7.03 6.83 2b5sA1 ASN 29 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 2b5sA1 GLY 30 H -0.01 0.43 -0.44 -0.55 8.43 7.87 2b5sA1 GLY 30 HA2 0.00 -0.05 0.39 -0.51 4.01 3.84 2b5sA1 GLY 30 HA3 0.00 0.37 0.24 -0.51 4.01 4.12 2b5sA1 ILE 31 H -0.00 0.53 -0.07 -0.55 8.25 8.16 2b5sA1 ILE 31 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 2b5sA1 ILE 31 HB -0.01 0.10 0.11 -0.04 1.89 2.05 2b5sA1 ILE 31 HG12 0.01 -0.06 -0.00 -0.04 1.49 1.39 2b5sA1 ILE 31 HG13 -0.00 0.29 0.08 -0.04 1.21 1.54 2b5sA1 ILE 31 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2b5sA1 ILE 31 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2b5sA1 ARG 32 H -0.00 0.63 -0.21 -0.55 8.46 8.32 2b5sA1 ARG 32 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2b5sA1 ARG 32 HB2 -0.00 0.11 0.12 -0.04 1.90 2.08 2b5sA1 ARG 32 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.69 2b5sA1 ARG 32 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.56 2b5sA1 ARG 32 HG3 -0.01 0.16 0.03 -0.04 1.67 1.82 2b5sA1 ARG 32 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.09 2b5sA1 ARG 32 HD3 -0.01 0.07 -0.03 -0.04 3.22 3.21 2b5sA1 ASN 33 H 0.00 0.48 -0.30 -0.55 8.53 8.16 2b5sA1 ASN 33 HA 0.00 0.01 0.42 -0.75 4.76 4.43 2b5sA1 ASN 33 HB2 0.00 0.15 0.13 -0.04 2.88 3.12 2b5sA1 ASN 33 HB3 0.00 0.07 0.11 -0.04 2.79 2.93 2b5sA1 ASN 33 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 2b5sA1 ASN 33 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 2b5sA1 VAL 34 H 0.00 0.60 -0.15 -0.55 8.24 8.14 2b5sA1 VAL 34 HA 0.00 -0.03 0.44 -0.75 4.13 3.79 2b5sA1 VAL 34 HB 0.01 0.15 0.12 -0.04 2.12 2.36 2b5sA1 VAL 34 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2b5sA1 VAL 34 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 2b5sA1 ASN 35 H 0.01 0.48 -0.19 -0.55 8.53 8.28 2b5sA1 ASN 35 HA 0.02 0.03 0.38 -0.75 4.76 4.43 2b5sA1 ASN 35 HB2 0.02 0.03 0.09 -0.04 2.88 2.97 2b5sA1 ASN 35 HB3 0.01 0.07 0.10 -0.04 2.79 2.94 2b5sA1 ASN 35 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 2b5sA1 ASN 35 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.63 2b5sA1 ASN 36 H 0.01 0.49 -0.22 -0.55 8.53 8.26 2b5sA1 ASN 36 HA 0.01 0.05 0.42 -0.75 4.76 4.48 2b5sA1 ASN 36 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 2b5sA1 ASN 36 HB3 0.00 -0.09 -0.01 -0.04 2.79 2.66 2b5sA1 ASN 36 HD21 0.00 -0.09 -0.04 -0.04 7.03 6.85 2b5sA1 ASN 36 HD22 0.00 -0.03 -0.16 -0.04 7.74 7.51 2b5sA1 LEU 37 H 0.00 0.39 -0.35 -0.55 8.37 7.86 2b5sA1 LEU 37 HA 0.00 -0.00 0.49 -0.75 4.35 4.09 2b5sA1 LEU 37 HB2 0.00 0.26 0.16 -0.04 1.64 2.02 2b5sA1 LEU 37 HB3 0.00 -0.00 0.10 -0.04 1.64 1.70 2b5sA1 LEU 37 HG 0.00 -0.03 -0.04 -0.04 1.64 1.52 2b5sA1 LEU 37 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2b5sA1 LEU 37 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.78 2b5sA1 ALA 38 H 0.00 0.63 -0.13 -0.55 8.40 8.36 2b5sA1 ALA 38 HA 0.00 -0.04 0.59 -0.75 4.34 4.14 2b5sA1 ALA 38 HB3 0.00 -0.03 -0.12 -0.04 1.41 1.23 2b5sA1 ARG 39 H 0.00 0.06 0.12 -0.55 8.46 8.09 2b5sA1 ARG 39 HA 0.01 0.29 0.87 -0.75 4.34 4.76 2b5sA1 ARG 39 HB2 0.00 -0.10 0.10 -0.04 1.90 1.86 2b5sA1 ARG 39 HB3 0.01 -0.06 -0.00 -0.04 1.80 1.70 2b5sA1 ARG 39 HG2 0.00 0.14 -0.19 -0.04 1.67 1.58 2b5sA1 ARG 39 HG3 0.00 -0.08 -0.03 -0.04 1.67 1.52 2b5sA1 ARG 39 HD2 0.01 0.18 -0.69 -0.04 3.22 2.67 2b5sA1 ARG 39 HD3 0.01 0.31 -0.12 -0.04 3.22 3.37 2b5sA1 THR 40 H 0.00 0.06 0.14 -0.55 8.28 7.94 2b5sA1 THR 40 HA 0.00 0.12 0.48 -0.75 4.39 4.24 2b5sA1 THR 40 HB 0.00 0.00 0.16 -0.04 4.32 4.43 2b5sA1 THR 40 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 2b5sA1 THR 41 H 0.00 0.15 0.19 -0.55 8.28 8.08 2b5sA1 THR 41 HA -0.00 0.08 0.39 -0.75 4.39 4.10 2b5sA1 THR 41 HB -0.00 -0.00 0.17 -0.04 4.32 4.45 2b5sA1 THR 41 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 2b5sA1 PRO 42 HA -0.01 0.11 0.40 -0.51 4.44 4.42 2b5sA1 PRO 42 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 2b5sA1 PRO 42 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2b5sA1 PRO 42 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 2b5sA1 PRO 42 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2b5sA1 PRO 42 HD2 -0.00 0.03 0.05 -0.04 3.68 3.72 2b5sA1 PRO 42 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2b5sA1 ASP 43 H -0.01 0.12 -0.42 -0.55 8.40 7.54 2b5sA1 ASP 43 HA -0.01 0.03 0.44 -0.75 4.63 4.33 2b5sA1 ASP 43 HB2 -0.00 0.03 0.04 -0.04 2.71 2.74 2b5sA1 ASP 43 HB3 -0.00 0.03 -0.08 -0.04 2.70 2.60 2b5sA1 ARG 44 H -0.01 0.61 -0.24 -0.55 8.46 8.27 2b5sA1 ARG 44 HA -0.01 0.05 0.35 -0.75 4.34 3.97 2b5sA1 ARG 44 HB2 -0.02 0.00 -0.00 -0.04 1.90 1.84 2b5sA1 ARG 44 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.65 2b5sA1 ARG 44 HG2 0.01 0.13 -0.14 -0.04 1.67 1.63 2b5sA1 ARG 44 HG3 0.00 0.05 -0.47 -0.04 1.67 1.21 2b5sA1 ARG 44 HD2 0.02 0.13 -0.06 -0.04 3.22 3.26 2b5sA1 ARG 44 HD3 0.02 -0.27 -0.16 -0.04 3.22 2.76 2b5sA1 GLN 45 H -0.03 0.54 -0.27 -0.55 8.47 8.16 2b5sA1 GLN 45 HA -0.07 0.06 0.49 -0.75 4.36 4.09 2b5sA1 GLN 45 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 2b5sA1 GLN 45 HB3 -0.04 -0.11 -0.04 -0.04 2.02 1.79 2b5sA1 GLN 45 HG2 -0.08 0.11 0.06 -0.04 2.40 2.44 2b5sA1 GLN 45 HG3 -0.05 0.18 -0.01 -0.04 2.39 2.47 2b5sA1 GLN 45 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.79 2b5sA1 GLN 45 HE22 -0.04 0.64 -0.02 -0.04 7.69 8.22 2b5sA1 ALA 46 H -0.02 0.50 -0.20 -0.55 8.40 8.13 2b5sA1 ALA 46 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 2b5sA1 ALA 46 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2b5sA1 ALA 47 H -0.02 0.64 -0.25 -0.55 8.40 8.23 2b5sA1 ALA 47 HA -0.01 -0.06 0.35 -0.75 4.34 3.87 2b5sA1 ALA 47 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2b5sA1 CYS 48 H -0.04 0.58 -0.17 -0.55 8.50 8.33 2b5sA1 CYS 48 HA -0.03 0.03 0.36 -0.75 4.58 4.18 2b5sA1 CYS 48 HB2 -0.09 0.09 0.13 -0.04 2.97 3.06 2b5sA1 CYS 48 HB3 -0.06 0.15 0.20 -0.04 2.97 3.22 2b5sA1 ASN 49 H -0.03 0.52 -0.34 -0.55 8.53 8.13 2b5sA1 ASN 49 HA -0.02 -0.01 0.41 -0.75 4.76 4.40 2b5sA1 ASN 49 HB2 -0.02 0.24 0.20 -0.04 2.88 3.26 2b5sA1 ASN 49 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 2b5sA1 ASN 49 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.95 2b5sA1 ASN 49 HD22 -0.02 0.05 0.02 -0.04 7.74 7.75 2b5sA1 CYS 50 H -0.01 0.60 -0.07 -0.55 8.50 8.47 2b5sA1 CYS 50 HA -0.01 -0.04 0.47 -0.75 4.58 4.25 2b5sA1 CYS 50 HB2 -0.01 0.19 0.17 -0.04 2.97 3.29 2b5sA1 CYS 50 HB3 -0.00 -0.08 0.05 -0.04 2.97 2.89 2b5sA1 LEU 51 H -0.01 0.66 -0.29 -0.55 8.37 8.19 2b5sA1 LEU 51 HA 0.00 -0.04 0.32 -0.75 4.35 3.88 2b5sA1 LEU 51 HB2 -0.01 0.24 0.20 -0.04 1.64 2.03 2b5sA1 LEU 51 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.47 2b5sA1 LEU 51 HG 0.01 0.00 -0.05 -0.04 1.64 1.56 2b5sA1 LEU 51 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2b5sA1 LEU 51 HD23 0.00 0.01 -0.09 -0.04 0.89 0.76 2b5sA1 LYS 52 H -0.01 0.38 -0.23 -0.55 8.42 8.01 2b5sA1 LYS 52 HA -0.00 0.03 0.48 -0.75 4.32 4.07 2b5sA1 LYS 52 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 2b5sA1 LYS 52 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 2b5sA1 LYS 52 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 2b5sA1 LYS 52 HG3 -0.01 0.17 0.03 -0.04 1.46 1.61 2b5sA1 LYS 52 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.59 2b5sA1 LYS 52 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 2b5sA1 LYS 52 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 2b5sA1 LYS 52 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 2b5sA1 GLN 53 H -0.00 0.47 -0.07 -0.55 8.47 8.32 2b5sA1 GLN 53 HA -0.00 0.02 0.39 -0.75 4.36 4.01 2b5sA1 GLN 53 HB2 -0.00 0.10 0.21 -0.04 2.15 2.42 2b5sA1 GLN 53 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 2b5sA1 GLN 53 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 2b5sA1 GLN 53 HG3 -0.01 0.21 0.12 -0.04 2.39 2.67 2b5sA1 GLN 53 HE21 -0.01 -0.07 -0.06 -0.04 6.97 6.79 2b5sA1 GLN 53 HE22 -0.01 0.08 -0.21 -0.04 7.69 7.51 2b5sA1 LEU 54 H 0.00 0.65 -0.10 -0.55 8.37 8.38 2b5sA1 LEU 54 HA 0.00 0.02 0.40 -0.75 4.35 4.02 2b5sA1 LEU 54 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 2b5sA1 LEU 54 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 2b5sA1 LEU 54 HG 0.00 0.19 0.09 -0.04 1.64 1.88 2b5sA1 LEU 54 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2b5sA1 LEU 54 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2b5sA1 SER 55 H 0.00 0.46 -0.27 -0.55 8.46 8.10 2b5sA1 SER 55 HA 0.01 0.02 0.45 -0.75 4.49 4.22 2b5sA1 SER 55 HB2 0.00 0.07 0.17 -0.04 3.95 4.15 2b5sA1 SER 55 HB3 0.00 -0.07 0.00 -0.04 3.93 3.83 2b5sA1 ALA 56 H 0.00 0.50 -0.12 -0.55 8.40 8.23 2b5sA1 ALA 56 HA 0.00 0.00 0.38 -0.75 4.34 3.97 2b5sA1 ALA 56 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2b5sA1 SER 57 H 0.00 0.14 -0.87 -0.55 8.46 7.18 2b5sA1 SER 57 HA 0.00 0.03 0.57 -0.75 4.49 4.34 2b5sA1 SER 57 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 2b5sA1 SER 57 HB3 0.00 0.19 0.12 -0.04 3.93 4.20 2b5sA1 VAL 58 H 0.00 0.35 -0.12 -0.55 8.24 7.92 2b5sA1 VAL 58 HA 0.00 0.08 0.64 -0.75 4.13 4.10 2b5sA1 VAL 58 HB 0.00 0.02 0.16 -0.04 2.12 2.26 2b5sA1 VAL 58 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 2b5sA1 VAL 58 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 2b5sA1 PRO 59 HA -0.00 0.02 0.56 -0.51 4.44 4.51 2b5sA1 PRO 59 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 2b5sA1 PRO 59 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2b5sA1 PRO 59 HG2 -0.00 0.01 0.17 -0.04 2.03 2.17 2b5sA1 PRO 59 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.09 2b5sA1 PRO 59 HD2 0.00 0.03 0.23 -0.04 3.68 3.89 2b5sA1 PRO 59 HD3 0.00 0.31 0.30 -0.04 3.65 4.21 2b5sA1 GLY 60 H -0.01 0.12 0.21 -0.55 8.43 8.21 2b5sA1 GLY 60 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 2b5sA1 GLY 60 HA3 -0.01 0.12 0.59 -0.51 4.01 4.19 2b5sA1 VAL 61 H -0.01 0.14 -0.01 -0.55 8.24 7.82 2b5sA1 VAL 61 HA -0.02 0.11 0.28 -0.75 4.13 3.75 2b5sA1 VAL 61 HB -0.00 -0.05 -0.09 -0.04 2.12 1.94 2b5sA1 VAL 61 HG13 0.00 0.07 -0.04 -0.04 0.97 0.96 2b5sA1 VAL 61 HG23 -0.00 -0.03 -0.00 -0.04 0.95 0.87 2b5sA1 ASN 62 H -0.04 0.78 0.32 -0.55 8.53 9.04 2b5sA1 ASN 62 HA -0.03 0.15 0.88 -0.75 4.76 5.01 2b5sA1 ASN 62 HB2 -0.06 0.18 0.12 -0.04 2.88 3.08 2b5sA1 ASN 62 HB3 -0.09 0.13 0.28 -0.04 2.79 3.08 2b5sA1 ASN 62 HD21 -0.05 -0.05 -0.00 -0.04 7.03 6.88 2b5sA1 ASN 62 HD22 -0.08 0.13 -0.02 -0.04 7.74 7.73 2b5sA1 PRO 63 HA 0.00 0.09 0.41 -0.51 4.44 4.43 2b5sA1 PRO 63 HB2 -0.00 -0.02 0.11 -0.04 2.28 2.32 2b5sA1 PRO 63 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2b5sA1 PRO 63 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 2b5sA1 PRO 63 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2b5sA1 PRO 63 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 2b5sA1 PRO 63 HD3 -0.01 0.57 0.30 -0.04 3.65 4.47 2b5sA1 ASN 64 H -0.01 0.14 -0.16 -0.55 8.53 7.96 2b5sA1 ASN 64 HA 0.01 0.08 0.47 -0.75 4.76 4.56 2b5sA1 ASN 64 HB2 -0.01 0.03 0.04 -0.04 2.88 2.89 2b5sA1 ASN 64 HB3 0.01 0.03 0.03 -0.04 2.79 2.81 2b5sA1 ASN 64 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2b5sA1 ASN 64 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 2b5sA1 ASN 65 H -0.04 0.24 -0.14 -0.55 8.53 8.05 2b5sA1 ASN 65 HA 0.04 0.03 0.49 -0.75 4.76 4.57 2b5sA1 ASN 65 HB2 -0.13 0.23 0.26 -0.04 2.88 3.19 2b5sA1 ASN 65 HB3 -0.40 0.04 0.03 -0.04 2.79 2.42 2b5sA1 ASN 65 HD21 -0.21 -0.04 -0.13 -0.04 7.03 6.61 2b5sA1 ASN 65 HD22 -0.25 0.18 -0.10 -0.04 7.74 7.53 2b5sA1 ALA 66 H 0.02 0.42 -0.10 -0.55 8.40 8.19 2b5sA1 ALA 66 HA 0.09 0.03 0.43 -0.75 4.34 4.14 2b5sA1 ALA 66 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2b5sA1 ALA 67 H 0.04 0.39 -0.14 -0.55 8.40 8.14 2b5sA1 ALA 67 HA 0.04 -0.01 0.56 -0.75 4.34 4.17 2b5sA1 ALA 67 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 2b5sA1 ALA 68 H 0.08 0.35 -0.30 -0.55 8.40 7.98 2b5sA1 ALA 68 HA 0.04 0.06 0.64 -0.75 4.34 4.33 2b5sA1 ALA 68 HB3 0.10 0.00 0.10 -0.04 1.41 1.57 2b5sA1 LEU 69 H 0.10 0.36 -0.22 -0.55 8.37 8.07 2b5sA1 LEU 69 HA -0.04 -0.03 0.30 -0.75 4.35 3.82 2b5sA1 LEU 69 HB2 0.07 0.20 0.15 -0.04 1.64 2.02 2b5sA1 LEU 69 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.48 2b5sA1 LEU 69 HG 0.24 0.12 0.01 -0.04 1.64 1.97 2b5sA1 LEU 69 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 2b5sA1 LEU 69 HD23 -0.29 -0.03 -0.04 -0.04 0.89 0.50 2b5sA1 PRO 70 HA 0.00 0.00 0.36 -0.51 4.44 4.29 2b5sA1 PRO 70 HB2 0.02 0.00 0.11 -0.04 2.28 2.37 2b5sA1 PRO 70 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2b5sA1 PRO 70 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 2b5sA1 PRO 70 HG3 0.03 -0.01 0.05 -0.04 2.03 2.05 2b5sA1 PRO 70 HD2 0.03 0.27 -0.32 -0.04 3.68 3.62 2b5sA1 PRO 70 HD3 0.04 0.21 0.08 -0.04 3.65 3.93 2b5sA1 GLY 71 H 0.01 0.21 -0.17 -0.55 8.43 7.93 2b5sA1 GLY 71 HA2 -0.00 0.03 0.36 -0.51 4.01 3.88 2b5sA1 GLY 71 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2b5sA1 LYS 72 H -0.01 0.58 -0.01 -0.55 8.42 8.43 2b5sA1 LYS 72 HA -0.02 -0.04 0.37 -0.75 4.32 3.87 2b5sA1 LYS 72 HB2 -0.07 0.13 0.10 -0.04 1.87 1.99 2b5sA1 LYS 72 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.59 2b5sA1 LYS 72 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2b5sA1 LYS 72 HG3 0.00 0.04 0.04 -0.04 1.46 1.51 2b5sA1 LYS 72 HD2 0.04 -0.01 -0.12 -0.04 1.69 1.55 2b5sA1 LYS 72 HD3 -0.18 0.00 -0.05 -0.04 1.68 1.42 2b5sA1 LYS 72 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 2b5sA1 LYS 72 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2b5sA1 CYS 73 H -0.03 0.53 -0.43 -0.55 8.50 8.01 2b5sA1 CYS 73 HA -0.04 0.08 0.69 -0.75 4.58 4.55 2b5sA1 CYS 73 HB2 -0.03 0.13 0.06 -0.04 2.97 3.09 2b5sA1 CYS 73 HB3 -0.03 -0.07 0.14 -0.04 2.97 2.97 2b5sA1 GLY 74 H -0.02 0.75 -0.29 -0.55 8.43 8.32 2b5sA1 GLY 74 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 2b5sA1 GLY 74 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 2b5sA1 VAL 75 H -0.01 0.60 -0.14 -0.55 8.24 8.14 2b5sA1 VAL 75 HA -0.00 0.12 0.84 -0.75 4.13 4.33 2b5sA1 VAL 75 HB 0.00 -0.04 0.03 -0.04 2.12 2.08 2b5sA1 VAL 75 HG13 0.01 0.00 -0.23 -0.04 0.97 0.71 2b5sA1 VAL 75 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 2b5sA1 SER 76 H -0.00 0.17 0.06 -0.55 8.46 8.14 2b5sA1 SER 76 HA -0.01 0.04 0.44 -0.75 4.49 4.21 2b5sA1 SER 76 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2b5sA1 SER 76 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.81 2b5sA1 ILE 77 H -0.01 0.22 0.08 -0.55 8.25 8.00 2b5sA1 ILE 77 HA 0.03 0.20 0.78 -0.75 4.18 4.44 2b5sA1 ILE 77 HB 0.04 0.02 0.12 -0.04 1.89 2.04 2b5sA1 ILE 77 HG12 0.06 0.07 -0.09 -0.04 1.49 1.49 2b5sA1 ILE 77 HG13 0.03 -0.04 -0.85 -0.04 1.21 0.31 2b5sA1 ILE 77 HG23 0.17 -0.05 -0.07 -0.04 0.93 0.95 2b5sA1 ILE 77 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2b5sA1 PRO 78 HA -0.23 0.04 0.32 -0.51 4.44 4.06 2b5sA1 PRO 78 HB2 -1.11 0.02 0.01 -0.04 2.28 1.16 2b5sA1 PRO 78 HB3 -0.38 -0.00 0.12 -0.04 2.02 1.73 2b5sA1 PRO 78 HG2 -0.15 0.05 0.04 -0.04 2.03 1.93 2b5sA1 PRO 78 HG3 -0.14 0.01 0.00 -0.04 2.03 1.86 2b5sA1 PRO 78 HD2 -0.05 0.14 0.13 -0.04 3.68 3.86 2b5sA1 PRO 78 HD3 -0.04 0.24 -0.02 -0.04 3.65 3.79 2b5sA1 TYR 79 H -0.02 0.23 -0.77 -0.55 8.29 7.19 2b5sA1 TYR 79 HA 0.00 0.14 0.92 -0.75 4.56 4.87 2b5sA1 TYR 79 HB2 0.00 0.03 -0.15 -0.04 3.06 2.90 2b5sA1 TYR 79 HB3 0.00 -0.03 0.00 -0.04 2.98 2.92 2b5sA1 TYR 79 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 2b5sA1 TYR 79 HE2 0.00 0.11 -0.06 -0.04 6.85 6.86 2b5sA1 LYS 80 H 0.11 0.08 0.13 -0.55 8.42 8.18 2b5sA1 LYS 80 HA 0.05 0.18 0.62 -0.75 4.32 4.42 2b5sA1 LYS 80 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 2b5sA1 LYS 80 HB3 0.05 -0.07 0.06 -0.04 1.79 1.78 2b5sA1 LYS 80 HG2 0.03 -0.02 -0.31 -0.04 1.46 1.12 2b5sA1 LYS 80 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 2b5sA1 LYS 80 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2b5sA1 LYS 80 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.53 2b5sA1 LYS 80 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.86 2b5sA1 LYS 80 HE3 0.02 0.04 -0.05 -0.04 2.99 2.97 2b5sA1 ILE 81 H 0.04 0.21 0.14 -0.55 8.25 8.10 2b5sA1 ILE 81 HA 0.04 0.14 0.57 -0.75 4.18 4.17 2b5sA1 ILE 81 HB 0.04 -0.05 0.04 -0.04 1.89 1.87 2b5sA1 ILE 81 HG12 0.05 0.02 0.12 -0.04 1.49 1.64 2b5sA1 ILE 81 HG13 0.04 0.10 0.07 -0.04 1.21 1.38 2b5sA1 ILE 81 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 2b5sA1 ILE 81 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 2b5sA1 SER 82 H 0.03 0.47 0.07 -0.55 8.46 8.48 2b5sA1 SER 82 HA 0.02 0.21 0.79 -0.75 4.49 4.75 2b5sA1 SER 82 HB2 0.02 0.10 -0.18 -0.04 3.95 3.85 2b5sA1 SER 82 HB3 0.02 0.00 -0.07 -0.04 3.93 3.85 2b5sA1 ALA 83 H 0.01 0.19 0.14 -0.55 8.40 8.19 2b5sA1 ALA 83 HA 0.00 0.15 0.45 -0.75 4.34 4.19 2b5sA1 ALA 83 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2b5sA1 SER 84 H 0.01 -0.05 -0.35 -0.55 8.46 7.52 2b5sA1 SER 84 HA 0.00 0.13 0.45 -0.75 4.49 4.31 2b5sA1 SER 84 HB2 0.01 -0.03 -0.05 -0.04 3.95 3.85 2b5sA1 SER 84 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 2b5sA1 THR 85 H 0.01 0.21 -0.40 -0.55 8.28 7.56 2b5sA1 THR 85 HA 0.02 -0.02 0.39 -0.75 4.39 4.02 2b5sA1 THR 85 HB 0.01 0.16 0.12 -0.04 4.32 4.57 2b5sA1 THR 85 HG23 -0.00 -0.02 -0.25 -0.04 1.22 0.91 2b5sA1 ASN 86 H 0.00 0.12 0.15 -0.55 8.53 8.26 2b5sA1 ASN 86 HA -0.02 0.14 0.67 -0.75 4.76 4.81 2b5sA1 ASN 86 HB2 -0.00 0.11 0.10 -0.04 2.88 3.05 2b5sA1 ASN 86 HB3 -0.00 -0.00 0.19 -0.04 2.79 2.93 2b5sA1 ASN 86 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 2b5sA1 ASN 86 HD22 -0.02 0.10 0.07 -0.04 7.74 7.85 2b5sA1 CYS 87 H -0.04 0.28 0.14 -0.55 8.50 8.34 2b5sA1 CYS 87 HA -0.11 0.09 0.32 -0.75 4.58 4.12 2b5sA1 CYS 87 HB2 -0.04 -0.02 0.09 -0.04 2.97 2.95 2b5sA1 CYS 87 HB3 -0.06 0.07 0.10 -0.04 2.97 3.04 2b5sA1 ALA 88 H -0.04 0.04 -0.41 -0.55 8.40 7.45 2b5sA1 ALA 88 HA -0.04 0.12 0.40 -0.75 4.34 4.06 2b5sA1 ALA 88 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2b5sA1 THR 89 H -0.07 0.41 -0.48 -0.55 8.28 7.59 2b5sA1 THR 89 HA -0.00 0.15 0.77 -0.75 4.39 4.56 2b5sA1 THR 89 HB 0.06 -0.03 0.09 -0.04 4.32 4.39 2b5sA1 THR 89 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 2b5sA1 VAL 90 H -0.18 0.29 -0.16 -0.55 8.24 7.64 2b5sA1 VAL 90 HA -0.78 0.03 0.44 -0.75 4.13 3.07 2b5sA1 VAL 90 HB -0.22 0.10 0.06 -0.04 2.12 2.02 2b5sA1 VAL 90 HG13 -0.30 0.01 -0.19 -0.04 0.97 0.44 2b5sA1 VAL 90 HG23 -0.57 -0.03 -0.03 -0.04 0.95 0.28 2b5sA1 LYS 91 H 0.12 0.17 0.04 -0.55 8.42 8.20 2b5sA1 LYS 91 HA 0.01 0.22 0.74 -0.75 4.32 4.54 2b5sA1 LYS 91 HB2 0.05 -0.02 0.05 -0.04 1.87 1.90 2b5sA1 LYS 91 HB3 0.08 0.08 -0.10 -0.04 1.79 1.81 2b5sA1 LYS 91 HG2 0.21 0.00 0.06 -0.04 1.46 1.69 2b5sA1 LYS 91 HG3 0.09 0.02 0.05 -0.04 1.46 1.59 2b5sA1 LYS 91 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 2b5sA1 LYS 91 HD3 0.07 0.01 0.01 -0.04 1.68 1.73 2b5sA1 LYS 91 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2b5sA1 LYS 91 HE3 0.04 0.01 0.02 -0.04 2.99 3.02