============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 10.447 0.246 7.751 -99.200 -91.000 TYR 20 0.840 11.157 13.824 13.530 -99.200 -91.000 HIS 34 0.900 1.053 5.011 12.974 -99.200 -91.000 TYR 36 0.840 7.121 -2.060 13.881 -99.200 -91.000 TYR 41 0.840 4.861 0.045 8.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nh5A9 LYS 1 H -0.05 0.00 0.12 -0.55 8.42 7.94 1nh5A9 LYS 1 HA -0.06 -0.06 0.24 -0.75 4.32 3.68 1nh5A9 LYS 1 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.79 1nh5A9 LYS 1 HB3 -0.05 0.14 0.05 -0.04 1.79 1.89 1nh5A9 LYS 1 HG2 -0.08 -0.08 -0.37 -0.04 1.46 0.89 1nh5A9 LYS 1 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.26 1nh5A9 LYS 1 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.44 1nh5A9 LYS 1 HD3 -0.04 0.09 -0.47 -0.04 1.68 1.22 1nh5A9 LYS 1 HE2 -0.05 -0.10 -0.24 -0.04 2.99 2.56 1nh5A9 LYS 1 HE3 -0.04 -0.06 -0.11 -0.04 2.99 2.74 1nh5A9 ASP 2 H -0.12 0.30 0.16 -0.55 8.40 8.20 1nh5A9 ASP 2 HA -0.28 0.17 0.94 -0.75 4.63 4.71 1nh5A9 ASP 2 HB2 -0.22 -0.00 -0.01 -0.04 2.71 2.43 1nh5A9 ASP 2 HB3 -0.52 0.11 0.10 -0.04 2.70 2.36 1nh5A9 GLY 3 H -0.68 0.73 0.32 -0.55 8.43 8.25 1nh5A9 GLY 3 HA2 -0.82 -0.05 0.40 -0.51 4.01 3.03 1nh5A9 GLY 3 HA3 -0.35 0.18 0.59 -0.51 4.01 3.93 1nh5A9 TYR 4 H -0.25 0.64 0.35 -0.55 8.29 8.49 1nh5A9 TYR 4 HA -0.02 0.37 1.06 -0.75 4.56 5.21 1nh5A9 TYR 4 HB2 0.03 -0.15 0.19 -0.04 3.06 3.09 1nh5A9 TYR 4 HB3 0.04 0.04 0.03 -0.04 2.98 3.05 1nh5A9 TYR 4 HD2 0.10 -0.01 -0.40 -0.04 7.15 6.80 1nh5A9 TYR 4 HE2 0.19 -0.10 -0.08 -0.04 6.85 6.82 1nh5A9 PRO 5 HA 0.01 0.22 0.67 -0.51 4.44 4.84 1nh5A9 PRO 5 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 1nh5A9 PRO 5 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 1nh5A9 PRO 5 HG2 0.02 -0.01 0.13 -0.04 2.03 2.14 1nh5A9 PRO 5 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 1nh5A9 PRO 5 HD2 0.09 0.10 0.39 -0.04 3.68 4.22 1nh5A9 PRO 5 HD3 -0.02 0.29 0.43 -0.04 3.65 4.30 1nh5A9 VAL 6 H 0.02 0.75 0.36 -0.55 8.24 8.82 1nh5A9 VAL 6 HA 0.03 -0.02 0.54 -0.75 4.13 3.92 1nh5A9 VAL 6 HB 0.02 0.08 0.02 -0.04 2.12 2.21 1nh5A9 VAL 6 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 1nh5A9 VAL 6 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 1nh5A9 ASP 7 H 0.01 -0.13 -0.01 -0.55 8.40 7.73 1nh5A9 ASP 7 HA 0.01 0.19 0.46 -0.75 4.63 4.53 1nh5A9 ASP 7 HB2 0.00 0.06 0.05 -0.04 2.71 2.78 1nh5A9 ASP 7 HB3 0.00 0.15 0.19 -0.04 2.70 3.00 1nh5A9 SER 8 H 0.01 0.14 0.16 -0.55 8.46 8.22 1nh5A9 SER 8 HA 0.01 0.24 0.60 -0.75 4.49 4.58 1nh5A9 SER 8 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 1nh5A9 SER 8 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1nh5A9 LYS 9 H 0.01 -0.09 0.01 -0.55 8.42 7.80 1nh5A9 LYS 9 HA 0.01 0.17 0.39 -0.75 4.32 4.14 1nh5A9 LYS 9 HB2 0.02 0.20 0.01 -0.04 1.87 2.06 1nh5A9 LYS 9 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1nh5A9 LYS 9 HG2 0.02 -0.35 -0.07 -0.04 1.46 1.02 1nh5A9 LYS 9 HG3 0.02 0.09 -0.39 -0.04 1.46 1.14 1nh5A9 LYS 9 HD2 0.03 0.20 -0.11 -0.04 1.69 1.78 1nh5A9 LYS 9 HD3 0.03 0.05 -0.19 -0.04 1.68 1.53 1nh5A9 LYS 9 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1nh5A9 LYS 9 HE3 0.02 -0.30 -0.07 -0.04 2.99 2.60 1nh5A9 GLY 10 H 0.01 -0.12 -0.53 -0.55 8.43 7.24 1nh5A9 GLY 10 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1nh5A9 GLY 10 HA3 0.01 0.18 0.43 -0.51 4.01 4.11 1nh5A9 CYS 11 H 0.01 0.61 0.01 -0.55 8.50 8.58 1nh5A9 CYS 11 HA 0.00 0.10 0.82 -0.75 4.58 4.75 1nh5A9 CYS 11 HB2 0.00 0.09 0.17 -0.04 2.97 3.19 1nh5A9 CYS 11 HB3 -0.00 -0.00 0.21 -0.04 2.97 3.14 1nh5A9 LYS 12 H 0.02 0.12 -0.34 -0.55 8.42 7.66 1nh5A9 LYS 12 HA 0.03 0.10 0.26 -0.75 4.32 3.96 1nh5A9 LYS 12 HB2 -0.02 -0.24 -0.61 -0.04 1.87 0.95 1nh5A9 LYS 12 HB3 -0.00 0.20 -0.15 -0.04 1.79 1.80 1nh5A9 LYS 12 HG2 -0.10 0.10 0.00 -0.04 1.46 1.43 1nh5A9 LYS 12 HG3 0.03 -0.06 0.10 -0.04 1.46 1.49 1nh5A9 LYS 12 HD2 0.05 0.08 -0.09 -0.04 1.69 1.68 1nh5A9 LYS 12 HD3 -0.03 -0.09 -0.12 -0.04 1.68 1.40 1nh5A9 LYS 12 HE2 -0.63 0.01 -0.04 -0.04 2.99 2.29 1nh5A9 LYS 12 HE3 -0.14 -0.12 -0.04 -0.04 2.99 2.65 1nh5A9 LEU 13 H 0.06 0.12 0.17 -0.55 8.37 8.17 1nh5A9 LEU 13 HA 0.05 0.23 0.56 -0.75 4.35 4.43 1nh5A9 LEU 13 HB2 0.10 0.02 -0.02 -0.04 1.64 1.70 1nh5A9 LEU 13 HB3 0.05 0.06 0.07 -0.04 1.64 1.79 1nh5A9 LEU 13 HG 0.09 -0.16 0.24 -0.04 1.64 1.77 1nh5A9 LEU 13 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 1nh5A9 LEU 13 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 1nh5A9 SER 14 H 0.05 0.20 -0.02 -0.55 8.46 8.14 1nh5A9 SER 14 HA 0.02 0.22 0.27 -0.75 4.49 4.25 1nh5A9 SER 14 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 1nh5A9 SER 14 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1nh5A9 CYS 15 H 0.08 0.31 0.20 -0.55 8.50 8.56 1nh5A9 CYS 15 HA 0.15 0.05 0.32 -0.75 4.58 4.34 1nh5A9 CYS 15 HB2 0.20 -0.05 -0.04 -0.04 2.97 3.04 1nh5A9 CYS 15 HB3 0.21 0.06 -0.01 -0.04 2.97 3.19 1nh5A9 VAL 16 H -0.44 0.07 0.15 -0.55 8.24 7.47 1nh5A9 VAL 16 HA -0.11 0.26 0.80 -0.75 4.13 4.33 1nh5A9 VAL 16 HB -0.38 0.10 0.03 -0.04 2.12 1.83 1nh5A9 VAL 16 HG13 -0.40 -0.03 -0.08 -0.04 0.97 0.42 1nh5A9 VAL 16 HG23 -0.12 0.01 0.07 -0.04 0.95 0.87 1nh5A9 ALA 17 H 0.03 0.13 0.04 -0.55 8.40 8.05 1nh5A9 ALA 17 HA 0.03 0.24 0.65 -0.75 4.34 4.50 1nh5A9 ALA 17 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 1nh5A9 ASN 18 H 0.08 0.28 0.21 -0.55 8.53 8.55 1nh5A9 ASN 18 HA 0.16 0.02 0.45 -0.75 4.76 4.64 1nh5A9 ASN 18 HB2 0.09 0.03 0.20 -0.04 2.88 3.16 1nh5A9 ASN 18 HB3 0.21 0.12 0.13 -0.04 2.79 3.20 1nh5A9 ASN 18 HD21 0.03 0.01 0.13 -0.04 7.03 7.15 1nh5A9 ASN 18 HD22 0.01 0.11 0.08 -0.04 7.74 7.90 1nh5A9 ASN 19 H 0.10 0.12 0.04 -0.55 8.53 8.24 1nh5A9 ASN 19 HA 0.09 0.16 0.45 -0.75 4.76 4.71 1nh5A9 ASN 19 HB2 0.06 0.09 0.01 -0.04 2.88 3.00 1nh5A9 ASN 19 HB3 0.07 0.07 0.11 -0.04 2.79 2.99 1nh5A9 ASN 19 HD21 0.06 0.03 0.09 -0.04 7.03 7.17 1nh5A9 ASN 19 HD22 0.06 0.08 0.03 -0.04 7.74 7.87 1nh5A9 TYR 20 H 0.21 -0.03 -0.55 -0.55 8.29 7.37 1nh5A9 TYR 20 HA 0.03 0.15 0.32 -0.75 4.56 4.31 1nh5A9 TYR 20 HB2 0.03 0.02 0.00 -0.04 3.06 3.06 1nh5A9 TYR 20 HB3 0.03 0.00 0.08 -0.04 2.98 3.05 1nh5A9 TYR 20 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.96 1nh5A9 TYR 20 HE2 0.02 0.05 -0.10 -0.04 6.85 6.78 1nh5A9 CYS 21 H 0.21 0.35 -0.21 -0.55 8.50 8.31 1nh5A9 CYS 21 HA 0.11 0.09 0.50 -0.75 4.58 4.53 1nh5A9 CYS 21 HB2 0.18 -0.07 -0.07 -0.04 2.97 2.96 1nh5A9 CYS 21 HB3 0.15 0.07 -0.02 -0.04 2.97 3.13 1nh5A9 ASP 22 H 0.07 0.48 -0.20 -0.55 8.40 8.21 1nh5A9 ASP 22 HA -0.02 -0.03 -0.09 -0.75 4.63 3.74 1nh5A9 ASP 22 HB2 0.07 0.20 0.22 -0.04 2.71 3.16 1nh5A9 ASP 22 HB3 0.04 0.02 0.21 -0.04 2.70 2.92 1nh5A9 ASN 23 H -0.02 0.47 -0.16 -0.55 8.53 8.27 1nh5A9 ASN 23 HA -0.03 0.09 0.30 -0.75 4.76 4.37 1nh5A9 ASN 23 HB2 -0.05 0.01 0.03 -0.04 2.88 2.84 1nh5A9 ASN 23 HB3 -0.03 0.01 0.09 -0.04 2.79 2.83 1nh5A9 ASN 23 HD21 -0.10 -0.01 -0.29 -0.04 7.03 6.59 1nh5A9 ASN 23 HD22 -0.21 -0.01 -0.13 -0.04 7.74 7.34 1nh5A9 GLN 24 H -0.08 0.26 -0.57 -0.55 8.47 7.53 1nh5A9 GLN 24 HA -0.09 0.08 0.39 -0.75 4.36 3.98 1nh5A9 GLN 24 HB2 -0.27 0.10 0.11 -0.04 2.15 2.05 1nh5A9 GLN 24 HB3 -0.08 0.03 0.09 -0.04 2.02 2.02 1nh5A9 GLN 24 HG2 -0.04 -0.03 -0.01 -0.04 2.40 2.27 1nh5A9 GLN 24 HG3 -0.10 -0.01 0.07 -0.04 2.39 2.31 1nh5A9 GLN 24 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 1nh5A9 GLN 24 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 1nh5A9 CYS 25 H -0.03 0.50 -0.28 -0.55 8.50 8.15 1nh5A9 CYS 25 HA -0.02 0.04 0.59 -0.75 4.58 4.43 1nh5A9 CYS 25 HB2 -0.04 0.10 -0.06 -0.04 2.97 2.92 1nh5A9 CYS 25 HB3 -0.05 -0.08 -0.02 -0.04 2.97 2.78 1nh5A9 LYS 26 H -0.04 0.44 -0.18 -0.55 8.42 8.09 1nh5A9 LYS 26 HA -0.03 0.29 0.11 -0.75 4.32 3.94 1nh5A9 LYS 26 HB2 -0.03 0.08 0.02 -0.04 1.87 1.90 1nh5A9 LYS 26 HB3 -0.03 -0.03 -0.28 -0.04 1.79 1.40 1nh5A9 LYS 26 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 1nh5A9 LYS 26 HG3 -0.02 0.01 -0.29 -0.04 1.46 1.12 1nh5A9 LYS 26 HD2 -0.01 -0.08 -0.04 -0.04 1.69 1.52 1nh5A9 LYS 26 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1nh5A9 LYS 26 HE2 -0.02 0.17 0.09 -0.04 2.99 3.18 1nh5A9 LYS 26 HE3 -0.02 -0.04 -0.26 -0.04 2.99 2.64 1nh5A9 MET 27 H -0.04 0.14 -0.63 -0.55 8.47 7.40 1nh5A9 MET 27 HA -0.03 0.02 0.49 -0.75 4.52 4.24 1nh5A9 MET 27 HB2 -0.05 0.07 0.15 -0.04 2.15 2.27 1nh5A9 MET 27 HB3 -0.04 0.13 -0.03 -0.04 2.03 2.05 1nh5A9 MET 27 HG2 -0.03 0.00 0.07 -0.04 2.63 2.63 1nh5A9 MET 27 HG3 -0.04 -0.06 0.01 -0.04 2.56 2.43 1nh5A9 MET 27 HE3 -0.03 0.02 0.01 -0.04 2.10 2.05 1nh5A9 LYS 28 H -0.03 0.21 -0.46 -0.55 8.42 7.59 1nh5A9 LYS 28 HA -0.02 0.17 0.76 -0.75 4.32 4.48 1nh5A9 LYS 28 HB2 -0.02 0.01 -0.26 -0.04 1.87 1.57 1nh5A9 LYS 28 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1nh5A9 LYS 28 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.24 1nh5A9 LYS 28 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1nh5A9 LYS 28 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 1nh5A9 LYS 28 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1nh5A9 LYS 28 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1nh5A9 LYS 28 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 1nh5A9 LYS 29 H -0.03 0.32 0.26 -0.55 8.42 8.42 1nh5A9 LYS 29 HA -0.02 0.01 -0.01 -0.75 4.32 3.54 1nh5A9 LYS 29 HB2 -0.03 0.01 0.19 -0.04 1.87 2.00 1nh5A9 LYS 29 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1nh5A9 LYS 29 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1nh5A9 LYS 29 HG3 -0.02 0.05 0.13 -0.04 1.46 1.58 1nh5A9 LYS 29 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1nh5A9 LYS 29 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 1nh5A9 LYS 29 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1nh5A9 LYS 29 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1nh5A9 ALA 30 H -0.04 0.29 -0.10 -0.55 8.40 8.01 1nh5A9 ALA 30 HA -0.05 0.40 0.34 -0.75 4.34 4.28 1nh5A9 ALA 30 HB3 -0.07 -0.05 -0.20 -0.04 1.41 1.05 1nh5A9 SER 31 H -0.06 0.61 0.35 -0.55 8.46 8.82 1nh5A9 SER 31 HA -0.03 0.18 0.77 -0.75 4.49 4.65 1nh5A9 SER 31 HB2 -0.04 0.00 0.09 -0.04 3.95 3.96 1nh5A9 SER 31 HB3 -0.03 -0.06 0.08 -0.04 3.93 3.88 1nh5A9 GLY 32 H -0.07 0.24 0.16 -0.55 8.43 8.21 1nh5A9 GLY 32 HA2 -0.05 0.18 0.37 -0.51 4.01 4.00 1nh5A9 GLY 32 HA3 -0.07 0.05 0.46 -0.51 4.01 3.94 1nh5A9 GLY 33 H -0.19 0.25 0.23 -0.55 8.43 8.18 1nh5A9 GLY 33 HA2 -0.44 0.02 0.21 -0.51 4.01 3.28 1nh5A9 GLY 33 HA3 -0.15 0.26 0.96 -0.51 4.01 4.57 1nh5A9 HIS 34 H 0.11 0.72 0.30 -0.55 8.41 9.00 1nh5A9 HIS 34 HA 0.11 0.16 0.97 -0.75 4.63 5.13 1nh5A9 HIS 34 HB2 0.18 0.05 -0.04 -0.04 3.26 3.41 1nh5A9 HIS 34 HB3 0.12 -0.07 0.06 -0.04 3.20 3.27 1nh5A9 HIS 34 HD2 0.11 0.04 -0.07 -0.04 6.97 7.00 1nh5A9 HIS 34 HE1 0.05 0.02 -0.04 -0.04 7.75 7.73 1nh5A9 CYS 35 H 0.23 0.12 0.10 -0.55 8.50 8.40 1nh5A9 CYS 35 HA 0.22 0.18 0.63 -0.75 4.58 4.87 1nh5A9 CYS 35 HB2 0.15 0.07 -0.33 -0.04 2.97 2.82 1nh5A9 CYS 35 HB3 0.10 -0.06 -0.13 -0.04 2.97 2.84 1nh5A9 TYR 36 H 0.38 0.68 0.33 -0.55 8.29 9.13 1nh5A9 TYR 36 HA 0.06 0.14 0.92 -0.75 4.56 4.93 1nh5A9 TYR 36 HB2 0.08 -0.04 -0.08 -0.04 3.06 2.98 1nh5A9 TYR 36 HB3 0.27 0.04 0.05 -0.04 2.98 3.30 1nh5A9 TYR 36 HD2 0.01 -0.00 -0.17 -0.04 7.15 6.95 1nh5A9 TYR 36 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1nh5A9 ALA 37 H -0.23 0.16 0.11 -0.55 8.40 7.89 1nh5A9 ALA 37 HA -0.04 0.05 0.31 -0.75 4.34 3.90 1nh5A9 ALA 37 HB3 0.11 0.05 -0.04 -0.04 1.41 1.49 1nh5A9 MET 38 H -0.02 0.06 -0.18 -0.55 8.47 7.78 1nh5A9 MET 38 HA 0.01 0.03 0.12 -0.75 4.52 3.93 1nh5A9 MET 38 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 1nh5A9 MET 38 HB3 -0.02 -0.02 0.01 -0.04 2.03 1.96 1nh5A9 MET 38 HG2 -0.03 -0.15 -0.67 -0.04 2.63 1.74 1nh5A9 MET 38 HG3 -0.04 0.16 -0.08 -0.04 2.56 2.56 1nh5A9 MET 38 HE3 -0.03 0.03 0.02 -0.04 2.10 2.08 1nh5A9 SER 39 H 0.10 0.13 -0.68 -0.55 8.46 7.46 1nh5A9 SER 39 HA 0.03 0.12 0.59 -0.75 4.49 4.48 1nh5A9 SER 39 HB2 -0.41 0.08 0.03 -0.04 3.95 3.61 1nh5A9 SER 39 HB3 -0.34 -0.14 -0.01 -0.04 3.93 3.41 1nh5A9 CYS 40 H 0.16 0.26 0.19 -0.55 8.50 8.57 1nh5A9 CYS 40 HA 0.22 0.01 0.43 -0.75 4.58 4.49 1nh5A9 CYS 40 HB2 0.15 -0.02 0.12 -0.04 2.97 3.18 1nh5A9 CYS 40 HB3 0.13 0.01 0.27 -0.04 2.97 3.34 1nh5A9 TYR 41 H 0.41 0.37 0.57 -0.55 8.29 9.09 1nh5A9 TYR 41 HA -0.14 0.10 0.53 -0.75 4.56 4.29 1nh5A9 TYR 41 HB2 0.19 -0.00 0.16 -0.04 3.06 3.36 1nh5A9 TYR 41 HB3 0.10 -0.06 0.28 -0.04 2.98 3.26 1nh5A9 TYR 41 HD2 -0.49 -0.07 -0.03 -0.04 7.15 6.51 1nh5A9 TYR 41 HE2 -0.22 -0.00 -0.07 -0.04 6.85 6.51 1nh5A9 CYS 42 H -0.20 0.64 0.47 -0.55 8.50 8.86 1nh5A9 CYS 42 HA -0.10 0.11 0.62 -0.75 4.58 4.45 1nh5A9 CYS 42 HB2 -0.11 0.03 0.17 -0.04 2.97 3.02 1nh5A9 CYS 42 HB3 -0.09 -0.02 0.07 -0.04 2.97 2.89 1nh5A9 GLU 43 H -0.13 0.64 0.28 -0.55 8.60 8.85 1nh5A9 GLU 43 HA -0.22 0.13 0.97 -0.75 4.29 4.42 1nh5A9 GLU 43 HB2 -0.11 -0.07 -0.11 -0.04 2.09 1.76 1nh5A9 GLU 43 HB3 -0.07 0.04 -0.07 -0.04 1.99 1.85 1nh5A9 GLU 43 HG2 -0.06 0.03 -0.12 -0.04 2.34 2.14 1nh5A9 GLU 43 HG3 -0.11 0.07 -0.23 -0.04 2.34 2.03 1nh5A9 GLY 44 H -0.11 0.34 0.29 -0.55 8.43 8.39 1nh5A9 GLY 44 HA2 -0.06 0.02 0.41 -0.51 4.01 3.87 1nh5A9 GLY 44 HA3 -0.06 0.01 0.62 -0.51 4.01 4.08 1nh5A9 LEU 45 H -0.09 0.52 0.15 -0.55 8.37 8.40 1nh5A9 LEU 45 HA -0.06 0.19 0.39 -0.75 4.35 4.12 1nh5A9 LEU 45 HB2 -0.09 -0.06 -0.20 -0.04 1.64 1.24 1nh5A9 LEU 45 HB3 -0.06 0.10 -0.11 -0.04 1.64 1.53 1nh5A9 LEU 45 HG -0.13 -0.10 -0.43 -0.04 1.64 0.94 1nh5A9 LEU 45 HD13 -0.15 0.01 -0.24 -0.04 0.93 0.51 1nh5A9 LEU 45 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1nh5A9 PRO 46 HA -0.03 0.13 0.62 -0.51 4.44 4.66 1nh5A9 PRO 46 HB2 -0.02 -0.15 0.03 -0.04 2.28 2.10 1nh5A9 PRO 46 HB3 -0.02 0.12 0.13 -0.04 2.02 2.21 1nh5A9 PRO 46 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 1nh5A9 PRO 46 HG3 -0.02 0.22 0.12 -0.04 2.03 2.31 1nh5A9 PRO 46 HD2 -0.04 -0.01 0.13 -0.04 3.68 3.72 1nh5A9 PRO 46 HD3 -0.04 0.40 0.15 -0.04 3.65 4.12 1nh5A9 GLU 47 H -0.02 0.16 0.17 -0.55 8.60 8.37 1nh5A9 GLU 47 HA -0.02 0.15 0.10 -0.75 4.29 3.77 1nh5A9 GLU 47 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1nh5A9 GLU 47 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 1nh5A9 GLU 47 HG2 -0.01 -0.09 0.06 -0.04 2.34 2.25 1nh5A9 GLU 47 HG3 -0.01 0.04 -0.27 -0.04 2.34 2.06 1nh5A9 ASN 48 H -0.02 -0.00 -0.32 -0.55 8.53 7.64 1nh5A9 ASN 48 HA -0.01 0.14 0.37 -0.75 4.76 4.51 1nh5A9 ASN 48 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 1nh5A9 ASN 48 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 1nh5A9 ASN 48 HD21 -0.01 -0.00 -0.26 -0.04 7.03 6.72 1nh5A9 ASN 48 HD22 -0.01 -0.01 -0.17 -0.04 7.74 7.52 1nh5A9 ALA 49 H -0.02 0.26 -0.47 -0.55 8.40 7.62 1nh5A9 ALA 49 HA -0.01 0.04 0.53 -0.75 4.34 4.15 1nh5A9 ALA 49 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1nh5A9 LYS 50 H -0.00 0.13 0.22 -0.55 8.42 8.21 1nh5A9 LYS 50 HA -0.00 0.13 0.82 -0.75 4.32 4.52 1nh5A9 LYS 50 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 1nh5A9 LYS 50 HB3 0.01 0.09 0.22 -0.04 1.79 2.07 1nh5A9 LYS 50 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1nh5A9 LYS 50 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1nh5A9 LYS 50 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.56 1nh5A9 LYS 50 HD3 0.02 -0.03 -0.47 -0.04 1.68 1.16 1nh5A9 LYS 50 HE2 0.02 0.13 -0.06 -0.04 2.99 3.04 1nh5A9 LYS 50 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1nh5A9 VAL 51 H 0.00 0.25 0.18 -0.55 8.24 8.12 1nh5A9 VAL 51 HA 0.02 0.25 0.97 -0.75 4.13 4.62 1nh5A9 VAL 51 HB -0.05 -0.04 -0.25 -0.04 2.12 1.74 1nh5A9 VAL 51 HG13 -0.04 0.04 -0.53 -0.04 0.97 0.40 1nh5A9 VAL 51 HG23 -0.04 -0.01 -0.25 -0.04 0.95 0.61 1nh5A9 SER 52 H 0.11 0.58 0.32 -0.55 8.46 8.93 1nh5A9 SER 52 HA 0.07 0.26 0.90 -0.75 4.49 4.96 1nh5A9 SER 52 HB2 0.10 0.11 0.08 -0.04 3.95 4.20 1nh5A9 SER 52 HB3 0.25 0.03 0.15 -0.04 3.93 4.31 1nh5A9 ASP 53 H 0.08 0.23 0.04 -0.55 8.40 8.20 1nh5A9 ASP 53 HA 0.01 0.09 0.65 -0.75 4.63 4.63 1nh5A9 ASP 53 HB2 0.02 0.01 0.25 -0.04 2.71 2.95 1nh5A9 ASP 53 HB3 -0.04 0.18 0.11 -0.04 2.70 2.90 1nh5A9 SER 54 H 0.26 0.04 -0.05 -0.55 8.46 8.16 1nh5A9 SER 54 HA 0.08 0.33 0.75 -0.75 4.49 4.90 1nh5A9 SER 54 HB2 0.06 0.12 0.12 -0.04 3.95 4.21 1nh5A9 SER 54 HB3 0.06 0.06 -0.08 -0.04 3.93 3.93 1nh5A9 ALA 55 H 0.23 0.10 -0.16 -0.55 8.40 8.02 1nh5A9 ALA 55 HA 0.19 0.01 0.25 -0.75 4.34 4.04 1nh5A9 ALA 55 HB3 0.08 0.07 -0.05 -0.04 1.41 1.46 1nh5A9 THR 56 H 0.09 -0.15 -0.22 -0.55 8.28 7.45 1nh5A9 THR 56 HA -0.16 -0.13 0.27 -0.75 4.39 3.62 1nh5A9 THR 56 HB -0.02 0.14 -0.28 -0.04 4.32 4.12 1nh5A9 THR 56 HG23 -0.09 0.02 -0.09 -0.04 1.22 1.02 1nh5A9 ASN 57 H 0.02 -0.11 -0.08 -0.55 8.53 7.81 1nh5A9 ASN 57 HA 0.01 0.27 0.81 -0.75 4.76 5.09 1nh5A9 ASN 57 HB2 0.02 0.03 0.08 -0.04 2.88 2.96 1nh5A9 ASN 57 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 1nh5A9 ASN 57 HD21 0.06 -0.05 0.00 -0.04 7.03 7.00 1nh5A9 ASN 57 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.73 1nh5A9 ILE 58 H -0.03 -0.13 -0.06 -0.55 8.25 7.48 1nh5A9 ILE 58 HA -0.01 0.20 0.67 -0.75 4.18 4.29 1nh5A9 ILE 58 HB -0.04 -0.05 -0.03 -0.04 1.89 1.73 1nh5A9 ILE 58 HG12 0.01 0.11 -0.07 -0.04 1.49 1.50 1nh5A9 ILE 58 HG13 0.02 -0.15 -0.06 -0.04 1.21 0.99 1nh5A9 ILE 58 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 1nh5A9 ILE 58 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 1nh5A9 CYS 59 H -0.01 0.10 0.06 -0.55 8.50 8.10 1nh5A9 CYS 59 HA -0.02 0.09 0.14 -0.75 4.58 4.04 1nh5A9 CYS 59 HB2 -0.01 0.01 0.08 -0.04 2.97 3.01 1nh5A9 CYS 59 HB3 -0.01 0.04 0.02 -0.04 2.97 2.97 1nh5A9 GLY 60 H -0.04 -0.03 -0.41 -0.55 8.43 7.40 1nh5A9 GLY 60 HA2 -0.06 -0.08 0.08 -0.51 4.01 3.43 1nh5A9 GLY 60 HA3 -0.08 0.23 0.28 -0.51 4.01 3.93