============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 15 0.900 58.188 27.316 6.276 -99.200 -91.000 HIS 16 0.900 59.796 25.934 -1.330 -99.200 -91.000 TYR 40 0.840 45.213 38.989 10.583 -99.200 -91.000 TYR 44 0.840 42.552 42.068 8.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bnwA1 ASP 23 HA 0.00 -0.09 0.16 -0.75 4.63 3.95 2bnwA1 ASP 23 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 2bnwA1 ASP 23 HB3 0.00 0.12 -0.04 -0.04 2.70 2.74 2bnwA1 ILE 24 H 0.00 0.02 0.09 -0.55 8.25 7.82 2bnwA1 ILE 24 HA 0.00 0.09 0.51 -0.75 4.18 4.03 2bnwA1 ILE 24 HB 0.00 -0.01 0.08 -0.04 1.89 1.93 2bnwA1 ILE 24 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 2bnwA1 ILE 24 HG13 0.00 -0.01 -0.00 -0.04 1.21 1.15 2bnwA1 ILE 24 HG23 0.00 -0.01 0.01 -0.04 0.93 0.90 2bnwA1 ILE 24 HD13 0.00 0.00 -0.24 -0.04 0.88 0.60 2bnwA1 MET 25 H 0.00 0.19 0.15 -0.55 8.47 8.26 2bnwA1 MET 25 HA 0.00 0.03 0.67 -0.75 4.52 4.47 2bnwA1 MET 25 HB2 0.01 0.14 -0.22 -0.04 2.15 2.04 2bnwA1 MET 25 HB3 0.01 -0.03 0.02 -0.04 2.03 1.98 2bnwA1 MET 25 HG2 0.01 -0.04 -0.03 -0.04 2.63 2.53 2bnwA1 MET 25 HG3 0.01 0.22 -0.14 -0.04 2.56 2.61 2bnwA1 MET 25 HE3 0.01 0.03 0.04 -0.04 2.10 2.14 2bnwA1 GLY 26 H 0.00 0.11 0.10 -0.55 8.43 8.10 2bnwA1 GLY 26 HA2 0.00 0.06 0.52 -0.51 4.01 4.08 2bnwA1 GLY 26 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2bnwA1 ASP 27 H 0.00 0.12 0.18 -0.55 8.40 8.16 2bnwA1 ASP 27 HA 0.01 0.26 0.90 -0.75 4.63 5.04 2bnwA1 ASP 27 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 2bnwA1 ASP 27 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 2bnwA1 LYS 28 H 0.01 0.25 0.11 -0.55 8.42 8.23 2bnwA1 LYS 28 HA 0.00 0.10 0.80 -0.75 4.32 4.47 2bnwA1 LYS 28 HB2 0.00 -0.01 -0.22 -0.04 1.87 1.61 2bnwA1 LYS 28 HB3 0.00 0.02 -0.04 -0.04 1.79 1.72 2bnwA1 LYS 28 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 2bnwA1 LYS 28 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2bnwA1 LYS 28 HD2 0.00 0.11 0.01 -0.04 1.69 1.78 2bnwA1 LYS 28 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.54 2bnwA1 LYS 28 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2bnwA1 LYS 28 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2bnwA1 THR 29 H 0.00 0.13 0.11 -0.55 8.28 7.98 2bnwA1 THR 29 HA 0.00 0.03 0.45 -0.75 4.39 4.12 2bnwA1 THR 29 HB -0.00 0.00 0.10 -0.04 4.32 4.38 2bnwA1 THR 29 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2bnwA1 VAL 30 H 0.00 0.18 0.24 -0.55 8.24 8.11 2bnwA1 VAL 30 HA -0.01 0.18 0.76 -0.75 4.13 4.30 2bnwA1 VAL 30 HB -0.01 0.01 0.11 -0.04 2.12 2.19 2bnwA1 VAL 30 HG13 -0.01 0.07 -0.24 -0.04 0.97 0.74 2bnwA1 VAL 30 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.69 2bnwA1 ARG 31 H -0.01 0.18 0.15 -0.55 8.46 8.22 2bnwA1 ARG 31 HA -0.01 0.15 0.90 -0.75 4.34 4.62 2bnwA1 ARG 31 HB2 -0.01 0.00 0.12 -0.04 1.90 1.96 2bnwA1 ARG 31 HB3 -0.02 0.00 -0.06 -0.04 1.80 1.69 2bnwA1 ARG 31 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 2bnwA1 ARG 31 HG3 -0.01 -0.02 -0.12 -0.04 1.67 1.48 2bnwA1 ARG 31 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 2bnwA1 ARG 31 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2bnwA1 VAL 32 H -0.00 0.25 0.16 -0.55 8.24 8.10 2bnwA1 VAL 32 HA 0.00 0.18 0.59 -0.75 4.13 4.15 2bnwA1 VAL 32 HB 0.06 0.01 -0.04 -0.04 2.12 2.11 2bnwA1 VAL 32 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 2bnwA1 VAL 32 HG23 0.11 0.00 -0.07 -0.04 0.95 0.95 2bnwA1 ARG 33 H 0.01 0.17 0.11 -0.55 8.46 8.19 2bnwA1 ARG 33 HA 0.00 0.09 0.39 -0.75 4.34 4.07 2bnwA1 ARG 33 HB2 0.01 0.09 0.17 -0.04 1.90 2.13 2bnwA1 ARG 33 HB3 0.02 -0.15 0.05 -0.04 1.80 1.69 2bnwA1 ARG 33 HG2 0.01 -0.10 0.08 -0.04 1.67 1.62 2bnwA1 ARG 33 HG3 0.00 0.08 0.08 -0.04 1.67 1.79 2bnwA1 ARG 33 HD2 0.00 0.06 0.03 -0.04 3.22 3.27 2bnwA1 ARG 33 HD3 0.00 0.07 0.04 -0.04 3.22 3.29 2bnwA1 ALA 34 H 0.00 0.18 0.22 -0.55 8.40 8.25 2bnwA1 ALA 34 HA 0.01 0.13 0.34 -0.75 4.34 4.07 2bnwA1 ALA 34 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2bnwA1 ASP 35 H 0.02 0.10 -0.08 -0.55 8.40 7.89 2bnwA1 ASP 35 HA 0.04 0.10 0.32 -0.75 4.63 4.33 2bnwA1 ASP 35 HB2 0.03 0.07 0.01 -0.04 2.71 2.78 2bnwA1 ASP 35 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 2bnwA1 LEU 36 H 0.06 0.08 -0.28 -0.55 8.37 7.68 2bnwA1 LEU 36 HA 0.05 0.09 0.39 -0.75 4.35 4.13 2bnwA1 LEU 36 HB2 0.05 0.07 0.06 -0.04 1.64 1.77 2bnwA1 LEU 36 HB3 0.03 0.05 0.01 -0.04 1.64 1.69 2bnwA1 LEU 36 HG 0.03 -0.12 0.02 -0.04 1.64 1.53 2bnwA1 LEU 36 HD13 0.02 0.00 0.02 -0.04 0.93 0.94 2bnwA1 LEU 36 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2bnwA1 HIS 37 H 0.16 0.42 -0.19 -0.55 8.41 8.26 2bnwA1 HIS 37 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2bnwA1 HIS 37 HB2 0.02 0.04 0.02 -0.04 3.26 3.30 2bnwA1 HIS 37 HB3 0.04 0.15 0.15 -0.04 3.20 3.50 2bnwA1 HIS 37 HD2 0.01 0.00 -0.02 -0.04 6.97 6.91 2bnwA1 HIS 37 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2bnwA1 HIS 38 H 0.26 0.56 -0.14 -0.55 8.41 8.55 2bnwA1 HIS 38 HA 0.08 -0.01 0.39 -0.75 4.63 4.34 2bnwA1 HIS 38 HB2 0.06 0.04 0.12 -0.04 3.26 3.45 2bnwA1 HIS 38 HB3 0.04 0.15 0.15 -0.04 3.20 3.49 2bnwA1 HIS 38 HD2 0.02 0.02 -0.12 -0.04 6.97 6.85 2bnwA1 HIS 38 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2bnwA1 ILE 39 H 0.11 0.47 -0.09 -0.55 8.25 8.19 2bnwA1 ILE 39 HA -0.01 0.01 0.44 -0.75 4.18 3.86 2bnwA1 ILE 39 HB 0.02 0.15 0.17 -0.04 1.89 2.20 2bnwA1 ILE 39 HG12 0.05 -0.02 0.05 -0.04 1.49 1.53 2bnwA1 ILE 39 HG13 0.09 0.05 0.11 -0.04 1.21 1.42 2bnwA1 ILE 39 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2bnwA1 ILE 39 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.83 2bnwA1 ILE 40 H -0.05 0.42 -0.24 -0.55 8.25 7.83 2bnwA1 ILE 40 HA -0.06 0.04 0.44 -0.75 4.18 3.84 2bnwA1 ILE 40 HB -0.18 0.14 0.14 -0.04 1.89 1.95 2bnwA1 ILE 40 HG12 -0.04 0.23 0.08 -0.04 1.49 1.72 2bnwA1 ILE 40 HG13 -0.05 -0.05 -0.01 -0.04 1.21 1.06 2bnwA1 ILE 40 HG23 -0.09 -0.02 -0.06 -0.04 0.93 0.71 2bnwA1 ILE 40 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 2bnwA1 LYS 41 H -0.17 0.53 -0.07 -0.55 8.42 8.15 2bnwA1 LYS 41 HA -0.13 -0.05 0.45 -0.75 4.32 3.83 2bnwA1 LYS 41 HB2 -0.13 0.00 0.08 -0.04 1.87 1.78 2bnwA1 LYS 41 HB3 -0.18 0.10 0.21 -0.04 1.79 1.88 2bnwA1 LYS 41 HG2 -0.08 0.03 -0.21 -0.04 1.46 1.16 2bnwA1 LYS 41 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.34 2bnwA1 LYS 41 HD2 0.16 -0.03 -0.03 -0.04 1.69 1.75 2bnwA1 LYS 41 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 2bnwA1 LYS 41 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 2bnwA1 LYS 41 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 2bnwA1 ILE 42 H -0.26 0.75 0.03 -0.55 8.25 8.22 2bnwA1 ILE 42 HA -0.13 0.02 0.45 -0.75 4.18 3.77 2bnwA1 ILE 42 HB -0.16 0.09 0.15 -0.04 1.89 1.94 2bnwA1 ILE 42 HG12 -0.84 0.09 0.04 -0.04 1.49 0.74 2bnwA1 ILE 42 HG13 -0.23 -0.03 -0.01 -0.04 1.21 0.90 2bnwA1 ILE 42 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2bnwA1 ILE 42 HD13 -0.15 -0.01 -0.01 -0.04 0.88 0.67 2bnwA1 GLU 43 H -0.08 0.55 -0.13 -0.55 8.60 8.39 2bnwA1 GLU 43 HA -0.04 0.02 0.37 -0.75 4.29 3.89 2bnwA1 GLU 43 HB2 -0.03 0.01 0.12 -0.04 2.09 2.14 2bnwA1 GLU 43 HB3 -0.04 0.04 0.13 -0.04 1.99 2.07 2bnwA1 GLU 43 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 2bnwA1 GLU 43 HG3 -0.03 0.04 -0.21 -0.04 2.34 2.10 2bnwA1 THR 44 H -0.06 0.58 -0.19 -0.55 8.28 8.05 2bnwA1 THR 44 HA -0.03 0.24 0.33 -0.75 4.39 4.17 2bnwA1 THR 44 HB -0.04 0.07 -0.55 -0.04 4.32 3.77 2bnwA1 THR 44 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 2bnwA1 ALA 45 H -0.05 0.51 -0.17 -0.55 8.40 8.14 2bnwA1 ALA 45 HA -0.02 0.02 0.49 -0.75 4.34 4.07 2bnwA1 ALA 45 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2bnwA1 LYS 46 H -0.03 0.33 -0.39 -0.55 8.42 7.77 2bnwA1 LYS 46 HA -0.02 0.01 0.48 -0.75 4.32 4.04 2bnwA1 LYS 46 HB2 -0.03 0.12 0.13 -0.04 1.87 2.04 2bnwA1 LYS 46 HB3 -0.02 0.09 0.18 -0.04 1.79 1.99 2bnwA1 LYS 46 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.33 2bnwA1 LYS 46 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 2bnwA1 LYS 46 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2bnwA1 LYS 46 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2bnwA1 LYS 46 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2bnwA1 LYS 46 HE3 -0.02 0.08 -0.06 -0.04 2.99 2.95 2bnwA1 ASN 47 H -0.02 0.49 -0.04 -0.55 8.53 8.41 2bnwA1 ASN 47 HA -0.01 0.15 0.82 -0.75 4.76 4.96 2bnwA1 ASN 47 HB2 -0.02 0.10 0.09 -0.04 2.88 3.02 2bnwA1 ASN 47 HB3 -0.01 -0.06 0.18 -0.04 2.79 2.86 2bnwA1 ASN 47 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 2bnwA1 ASN 47 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2bnwA1 GLY 48 H -0.02 0.30 -0.15 -0.55 8.43 8.01 2bnwA1 GLY 48 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.83 2bnwA1 GLY 48 HA3 -0.01 0.06 0.62 -0.51 4.01 4.16 2bnwA1 GLY 49 H -0.01 0.04 0.15 -0.55 8.43 8.06 2bnwA1 GLY 49 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.79 2bnwA1 GLY 49 HA3 -0.02 0.18 0.71 -0.51 4.01 4.38 2bnwA1 ASN 50 H -0.02 0.15 0.20 -0.55 8.53 8.31 2bnwA1 ASN 50 HA -0.03 0.28 0.72 -0.75 4.76 4.98 2bnwA1 ASN 50 HB2 -0.01 -0.10 0.15 -0.04 2.88 2.88 2bnwA1 ASN 50 HB3 -0.01 0.16 -0.03 -0.04 2.79 2.88 2bnwA1 ASN 50 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 2bnwA1 ASN 50 HD22 -0.01 0.09 -0.09 -0.04 7.74 7.70 2bnwA1 VAL 51 H -0.04 0.21 0.13 -0.55 8.24 7.99 2bnwA1 VAL 51 HA -0.09 0.15 0.33 -0.75 4.13 3.77 2bnwA1 VAL 51 HB -0.05 -0.03 0.11 -0.04 2.12 2.12 2bnwA1 VAL 51 HG13 -0.21 0.01 -0.11 -0.04 0.97 0.61 2bnwA1 VAL 51 HG23 -0.20 0.03 -0.02 -0.04 0.95 0.72 2bnwA1 LYS 52 H -0.01 0.10 -0.11 -0.55 8.42 7.84 2bnwA1 LYS 52 HA 0.00 0.08 0.33 -0.75 4.32 3.97 2bnwA1 LYS 52 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 2bnwA1 LYS 52 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2bnwA1 LYS 52 HG2 0.00 0.02 -0.23 -0.04 1.46 1.22 2bnwA1 LYS 52 HG3 0.01 0.01 -0.01 -0.04 1.46 1.44 2bnwA1 LYS 52 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2bnwA1 LYS 52 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2bnwA1 LYS 52 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2bnwA1 LYS 52 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2bnwA1 GLU 53 H -0.01 0.07 -0.13 -0.55 8.60 7.99 2bnwA1 GLU 53 HA -0.00 0.08 0.42 -0.75 4.29 4.03 2bnwA1 GLU 53 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.10 2bnwA1 GLU 53 HB3 -0.01 0.09 -0.07 -0.04 1.99 1.96 2bnwA1 GLU 53 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 2bnwA1 GLU 53 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2bnwA1 VAL 54 H -0.02 0.27 -0.41 -0.55 8.24 7.53 2bnwA1 VAL 54 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2bnwA1 VAL 54 HB -0.04 0.12 0.18 -0.04 2.12 2.33 2bnwA1 VAL 54 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2bnwA1 VAL 54 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 2bnwA1 MET 55 H -0.02 0.59 0.10 -0.55 8.47 8.59 2bnwA1 MET 55 HA -0.00 -0.01 0.39 -0.75 4.52 4.14 2bnwA1 MET 55 HB2 -0.00 0.02 0.11 -0.04 2.15 2.23 2bnwA1 MET 55 HB3 0.00 0.04 0.13 -0.04 2.03 2.16 2bnwA1 MET 55 HG2 0.02 -0.01 -0.04 -0.04 2.63 2.55 2bnwA1 MET 55 HG3 0.00 0.01 -0.12 -0.04 2.56 2.41 2bnwA1 MET 55 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.02 2bnwA1 ASP 56 H 0.00 0.63 -0.11 -0.55 8.40 8.38 2bnwA1 ASP 56 HA 0.01 -0.01 0.43 -0.75 4.63 4.31 2bnwA1 ASP 56 HB2 0.00 0.16 0.15 -0.04 2.71 2.98 2bnwA1 ASP 56 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 2bnwA1 GLN 57 H 0.01 0.48 -0.12 -0.55 8.47 8.29 2bnwA1 GLN 57 HA 0.02 0.01 0.39 -0.75 4.36 4.02 2bnwA1 GLN 57 HB2 0.00 0.09 0.17 -0.04 2.15 2.37 2bnwA1 GLN 57 HB3 0.01 0.06 0.14 -0.04 2.02 2.18 2bnwA1 GLN 57 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 2bnwA1 GLN 57 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 2bnwA1 GLN 57 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2bnwA1 GLN 57 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2bnwA1 ALA 58 H 0.02 0.67 -0.06 -0.55 8.40 8.48 2bnwA1 ALA 58 HA 0.04 0.00 0.45 -0.75 4.34 4.08 2bnwA1 ALA 58 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 2bnwA1 LEU 59 H 0.03 0.63 -0.13 -0.55 8.37 8.34 2bnwA1 LEU 59 HA 0.04 -0.01 0.40 -0.75 4.35 4.03 2bnwA1 LEU 59 HB2 0.01 0.17 0.17 -0.04 1.64 1.94 2bnwA1 LEU 59 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2bnwA1 LEU 59 HG -0.04 -0.04 0.01 -0.04 1.64 1.53 2bnwA1 LEU 59 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2bnwA1 LEU 59 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2bnwA1 GLU 60 H 0.04 0.72 0.06 -0.55 8.60 8.88 2bnwA1 GLU 60 HA 0.06 0.00 0.43 -0.75 4.29 4.03 2bnwA1 GLU 60 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 2bnwA1 GLU 60 HB3 0.03 0.11 0.19 -0.04 1.99 2.28 2bnwA1 GLU 60 HG2 0.02 0.01 -0.25 -0.04 2.34 2.09 2bnwA1 GLU 60 HG3 0.03 -0.07 -0.05 -0.04 2.34 2.20 2bnwA1 GLU 61 H 0.06 0.60 -0.23 -0.55 8.60 8.48 2bnwA1 GLU 61 HA 0.02 0.01 0.37 -0.75 4.29 3.93 2bnwA1 GLU 61 HB2 0.05 0.12 0.16 -0.04 2.09 2.39 2bnwA1 GLU 61 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 2bnwA1 GLU 61 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2bnwA1 GLU 61 HG3 0.02 0.15 0.08 -0.04 2.34 2.56 2bnwA1 TYR 62 H 0.20 0.56 -0.15 -0.55 8.29 8.35 2bnwA1 TYR 62 HA 0.09 0.00 0.57 -0.75 4.56 4.46 2bnwA1 TYR 62 HB2 0.10 -0.02 0.14 -0.04 3.06 3.24 2bnwA1 TYR 62 HB3 0.07 0.19 0.22 -0.04 2.98 3.43 2bnwA1 TYR 62 HD2 0.15 0.04 -0.17 -0.04 7.15 7.13 2bnwA1 TYR 62 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 2bnwA1 ILE 63 H 0.20 0.53 -0.19 -0.55 8.25 8.25 2bnwA1 ILE 63 HA 0.13 -0.01 0.49 -0.75 4.18 4.04 2bnwA1 ILE 63 HB 0.11 0.12 0.16 -0.04 1.89 2.24 2bnwA1 ILE 63 HG12 0.17 -0.04 -0.01 -0.04 1.49 1.57 2bnwA1 ILE 63 HG13 0.34 -0.02 -0.04 -0.04 1.21 1.45 2bnwA1 ILE 63 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.75 2bnwA1 ILE 63 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.82 2bnwA1 ARG 64 H 0.03 0.77 0.04 -0.55 8.46 8.74 2bnwA1 ARG 64 HA -0.02 -0.00 0.36 -0.75 4.34 3.93 2bnwA1 ARG 64 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 2bnwA1 ARG 64 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.67 2bnwA1 ARG 64 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2bnwA1 ARG 64 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 2bnwA1 ARG 64 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2bnwA1 ARG 64 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2bnwA1 LYS 65 H -0.13 0.33 -0.50 -0.55 8.42 7.56 2bnwA1 LYS 65 HA -0.22 0.03 0.46 -0.75 4.32 3.84 2bnwA1 LYS 65 HB2 -0.26 0.03 0.12 -0.04 1.87 1.72 2bnwA1 LYS 65 HB3 -0.54 0.06 0.22 -0.04 1.79 1.49 2bnwA1 LYS 65 HG2 -1.37 -0.01 -0.18 -0.04 1.46 -0.13 2bnwA1 LYS 65 HG3 -0.43 -0.03 0.02 -0.04 1.46 0.98 2bnwA1 LYS 65 HD2 -0.25 -0.02 0.00 -0.04 1.69 1.39 2bnwA1 LYS 65 HD3 -0.42 -0.01 0.01 -0.04 1.68 1.22 2bnwA1 LYS 65 HE2 -0.62 -0.00 -0.02 -0.04 2.99 2.31 2bnwA1 LYS 65 HE3 -0.23 -0.02 -0.01 -0.04 2.99 2.69 2bnwA1 TYR 66 H -0.27 0.59 0.07 -0.55 8.29 8.14 2bnwA1 TYR 66 HA -0.14 0.11 0.62 -0.75 4.56 4.39 2bnwA1 TYR 66 HB2 -0.57 0.08 0.11 -0.04 3.06 2.64 2bnwA1 TYR 66 HB3 -0.21 -0.07 0.09 -0.04 2.98 2.76 2bnwA1 TYR 66 HD2 -0.93 0.08 0.07 -0.04 7.15 6.34 2bnwA1 TYR 66 HE2 -0.09 -0.03 0.01 -0.04 6.85 6.70 2bnwA1 LEU 67 H -0.03 0.60 -0.08 -0.55 8.37 8.32 2bnwA1 LEU 67 HA 0.02 0.13 0.89 -0.75 4.35 4.64 2bnwA1 LEU 67 HB2 0.06 0.03 0.17 -0.04 1.64 1.86 2bnwA1 LEU 67 HB3 0.05 -0.11 0.17 -0.04 1.64 1.71 2bnwA1 LEU 67 HG 0.08 -0.06 -0.35 -0.04 1.64 1.27 2bnwA1 LEU 67 HD13 0.15 -0.01 -0.03 -0.04 0.93 0.99 2bnwA1 LEU 67 HD23 0.05 0.04 -0.02 -0.04 0.89 0.92 2bnwA1 PRO 68 HA -0.01 0.05 0.27 -0.51 4.44 4.24 2bnwA1 PRO 68 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.14 2bnwA1 PRO 68 HB3 -0.03 0.23 0.15 -0.04 2.02 2.32 2bnwA1 PRO 68 HG2 -0.01 -0.09 0.02 -0.04 2.03 1.90 2bnwA1 PRO 68 HG3 -0.04 0.10 0.02 -0.04 2.03 2.07 2bnwA1 PRO 68 HD2 -0.01 0.14 -0.24 -0.04 3.68 3.53 2bnwA1 PRO 68 HD3 -0.05 0.25 -0.51 -0.04 3.65 3.30 2bnwA1 ASP 69 H 0.00 0.12 -0.26 -0.55 8.40 7.72 2bnwA1 ASP 69 HA 0.00 0.06 0.45 -0.75 4.63 4.39 2bnwA1 ASP 69 HB2 0.01 0.01 -0.08 -0.04 2.71 2.61 2bnwA1 ASP 69 HB3 0.00 -0.01 0.06 -0.04 2.70 2.72 2bnwA1 LYS 70 H 0.02 0.63 -0.30 -0.55 8.42 8.21 2bnwA1 LYS 70 HA 0.02 0.04 0.13 -0.75 4.32 3.75 2bnwA1 LYS 70 HB2 0.03 0.13 0.05 -0.04 1.87 2.04 2bnwA1 LYS 70 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 2bnwA1 LYS 70 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 2bnwA1 LYS 70 HG3 0.04 -0.03 0.02 -0.04 1.46 1.46 2bnwA1 LYS 70 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2bnwA1 LYS 70 HD3 0.02 -0.00 -0.15 -0.04 1.68 1.51 2bnwA1 LYS 70 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2bnwA1 LYS 70 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2bnwA1 LEU 71 H 0.01 0.28 -0.32 -0.55 8.37 7.79 2bnwA1 LEU 71 HA 0.02 0.18 0.62 -0.75 4.35 4.41 2bnwA1 LEU 71 HB2 0.01 -0.02 0.03 -0.04 1.64 1.63 2bnwA1 LEU 71 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 2bnwA1 LEU 71 HG 0.01 -0.05 -0.01 -0.04 1.64 1.55 2bnwA1 LEU 71 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 2bnwA1 LEU 71 HD23 0.00 0.02 0.02 -0.04 0.89 0.90