============================================================================= 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 10.675 1.759 7.019 -99.200 -91.000 TYR 20 0.840 6.305 11.272 17.376 -99.200 -91.000 HIS 34 0.900 1.652 -0.355 15.297 -99.200 -91.000 TYR 36 0.840 11.468 -2.652 11.526 -99.200 -91.000 TYR 41 0.840 6.191 -1.159 7.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nh5A6 LYS 1 H -0.04 0.00 0.16 -0.55 8.42 7.98 1nh5A6 LYS 1 HA -0.05 -0.10 0.21 -0.75 4.32 3.63 1nh5A6 LYS 1 HB2 -0.03 -0.04 -0.09 -0.04 1.87 1.66 1nh5A6 LYS 1 HB3 -0.05 0.05 -0.25 -0.04 1.79 1.50 1nh5A6 LYS 1 HG2 -0.07 -0.05 -0.42 -0.04 1.46 0.88 1nh5A6 LYS 1 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.27 1nh5A6 LYS 1 HD2 -0.03 0.13 -0.16 -0.04 1.69 1.58 1nh5A6 LYS 1 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 1nh5A6 LYS 1 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.83 1nh5A6 LYS 1 HE3 -0.02 0.13 0.01 -0.04 2.99 3.07 1nh5A6 ASP 2 H -0.08 0.23 0.13 -0.55 8.40 8.14 1nh5A6 ASP 2 HA -0.28 0.24 1.14 -0.75 4.63 4.98 1nh5A6 ASP 2 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.72 1nh5A6 ASP 2 HB3 -0.38 0.08 0.05 -0.04 2.70 2.41 1nh5A6 GLY 3 H -0.69 0.65 0.30 -0.55 8.43 8.14 1nh5A6 GLY 3 HA2 -0.35 -0.00 0.43 -0.51 4.01 3.57 1nh5A6 GLY 3 HA3 -0.18 0.11 0.41 -0.51 4.01 3.84 1nh5A6 TYR 4 H 0.06 0.60 0.26 -0.55 8.29 8.66 1nh5A6 TYR 4 HA -0.03 0.29 1.12 -0.75 4.56 5.18 1nh5A6 TYR 4 HB2 0.03 -0.16 0.24 -0.04 3.06 3.12 1nh5A6 TYR 4 HB3 0.04 0.06 0.07 -0.04 2.98 3.10 1nh5A6 TYR 4 HD2 0.08 0.14 -0.18 -0.04 7.15 7.14 1nh5A6 TYR 4 HE2 0.11 0.05 -0.19 -0.04 6.85 6.78 1nh5A6 PRO 5 HA 0.01 0.24 0.38 -0.51 4.44 4.56 1nh5A6 PRO 5 HB2 -0.01 -0.02 -0.10 -0.04 2.28 2.11 1nh5A6 PRO 5 HB3 -0.03 0.07 -0.09 -0.04 2.02 1.93 1nh5A6 PRO 5 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 1nh5A6 PRO 5 HG3 -0.06 0.04 -0.00 -0.04 2.03 1.97 1nh5A6 PRO 5 HD2 0.05 0.11 0.26 -0.04 3.68 4.06 1nh5A6 PRO 5 HD3 -0.09 0.26 0.20 -0.04 3.65 3.98 1nh5A6 VAL 6 H 0.02 0.80 0.32 -0.55 8.24 8.82 1nh5A6 VAL 6 HA 0.02 0.01 0.48 -0.75 4.13 3.89 1nh5A6 VAL 6 HB 0.02 0.06 -0.03 -0.04 2.12 2.13 1nh5A6 VAL 6 HG13 0.04 0.00 -0.31 -0.04 0.97 0.66 1nh5A6 VAL 6 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1nh5A6 ASP 7 H 0.01 -0.15 -0.01 -0.55 8.40 7.70 1nh5A6 ASP 7 HA 0.01 0.17 0.38 -0.75 4.63 4.42 1nh5A6 ASP 7 HB2 0.00 0.06 0.03 -0.04 2.71 2.76 1nh5A6 ASP 7 HB3 0.00 0.13 0.24 -0.04 2.70 3.03 1nh5A6 SER 8 H 0.00 0.16 0.14 -0.55 8.46 8.22 1nh5A6 SER 8 HA 0.00 0.22 0.62 -0.75 4.49 4.58 1nh5A6 SER 8 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1nh5A6 SER 8 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 1nh5A6 LYS 9 H 0.01 -0.18 -0.04 -0.55 8.42 7.66 1nh5A6 LYS 9 HA 0.01 0.20 0.46 -0.75 4.32 4.23 1nh5A6 LYS 9 HB2 0.02 0.12 0.05 -0.04 1.87 2.02 1nh5A6 LYS 9 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1nh5A6 LYS 9 HG2 0.02 -0.20 -0.10 -0.04 1.46 1.14 1nh5A6 LYS 9 HG3 0.03 0.21 -0.09 -0.04 1.46 1.56 1nh5A6 LYS 9 HD2 0.01 -0.14 0.02 -0.04 1.69 1.54 1nh5A6 LYS 9 HD3 0.01 -0.07 -0.19 -0.04 1.68 1.39 1nh5A6 LYS 9 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1nh5A6 LYS 9 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1nh5A6 GLY 10 H 0.01 -0.19 -0.33 -0.55 8.43 7.37 1nh5A6 GLY 10 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1nh5A6 GLY 10 HA3 0.01 0.14 0.38 -0.51 4.01 4.03 1nh5A6 CYS 11 H 0.02 0.60 0.07 -0.55 8.50 8.64 1nh5A6 CYS 11 HA 0.02 0.12 0.77 -0.75 4.58 4.74 1nh5A6 CYS 11 HB2 0.01 0.07 0.06 -0.04 2.97 3.08 1nh5A6 CYS 11 HB3 0.01 0.02 0.06 -0.04 2.97 3.02 1nh5A6 LYS 12 H 0.02 0.12 0.07 -0.55 8.42 8.07 1nh5A6 LYS 12 HA 0.06 0.14 0.26 -0.75 4.32 4.03 1nh5A6 LYS 12 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 1nh5A6 LYS 12 HB3 0.04 0.04 -0.08 -0.04 1.79 1.75 1nh5A6 LYS 12 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.33 1nh5A6 LYS 12 HG3 0.15 0.05 0.05 -0.04 1.46 1.66 1nh5A6 LYS 12 HD2 0.12 0.12 -0.30 -0.04 1.69 1.59 1nh5A6 LYS 12 HD3 0.05 -0.02 -0.20 -0.04 1.68 1.46 1nh5A6 LYS 12 HE2 -0.02 0.06 0.01 -0.04 2.99 2.99 1nh5A6 LYS 12 HE3 -0.05 -0.12 0.00 -0.04 2.99 2.78 1nh5A6 LEU 13 H 0.09 0.13 0.19 -0.55 8.37 8.23 1nh5A6 LEU 13 HA 0.07 0.20 0.83 -0.75 4.35 4.70 1nh5A6 LEU 13 HB2 0.08 -0.05 0.19 -0.04 1.64 1.82 1nh5A6 LEU 13 HB3 0.10 0.01 -0.05 -0.04 1.64 1.67 1nh5A6 LEU 13 HG 0.02 0.02 0.00 -0.04 1.64 1.65 1nh5A6 LEU 13 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 1nh5A6 LEU 13 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 1nh5A6 SER 14 H 0.08 0.23 0.11 -0.55 8.46 8.33 1nh5A6 SER 14 HA 0.06 0.13 0.62 -0.75 4.49 4.55 1nh5A6 SER 14 HB2 0.02 0.09 0.04 -0.04 3.95 4.05 1nh5A6 SER 14 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 1nh5A6 CYS 15 H 0.11 0.14 0.17 -0.55 8.50 8.38 1nh5A6 CYS 15 HA 0.25 0.06 0.30 -0.75 4.58 4.45 1nh5A6 CYS 15 HB2 0.16 -0.08 -0.04 -0.04 2.97 2.97 1nh5A6 CYS 15 HB3 0.18 -0.01 -0.02 -0.04 2.97 3.07 1nh5A6 VAL 16 H -0.25 0.05 0.14 -0.55 8.24 7.63 1nh5A6 VAL 16 HA -0.10 0.30 0.80 -0.75 4.13 4.37 1nh5A6 VAL 16 HB -0.19 0.01 0.12 -0.04 2.12 2.02 1nh5A6 VAL 16 HG13 -0.24 0.06 -0.13 -0.04 0.97 0.61 1nh5A6 VAL 16 HG23 -0.70 -0.01 -0.06 -0.04 0.95 0.13 1nh5A6 ALA 17 H 0.02 0.13 0.08 -0.55 8.40 8.08 1nh5A6 ALA 17 HA -0.02 0.22 0.59 -0.75 4.34 4.37 1nh5A6 ALA 17 HB3 0.01 0.06 -0.08 -0.04 1.41 1.36 1nh5A6 ASN 18 H -0.06 0.29 0.20 -0.55 8.53 8.42 1nh5A6 ASN 18 HA -0.14 0.01 0.38 -0.75 4.76 4.26 1nh5A6 ASN 18 HB2 -0.22 0.03 0.20 -0.04 2.88 2.85 1nh5A6 ASN 18 HB3 -0.85 0.12 0.12 -0.04 2.79 2.13 1nh5A6 ASN 18 HD21 -0.09 0.01 0.11 -0.04 7.03 7.02 1nh5A6 ASN 18 HD22 -0.03 0.11 0.07 -0.04 7.74 7.85 1nh5A6 ASN 19 H -0.02 0.13 0.00 -0.55 8.53 8.10 1nh5A6 ASN 19 HA 0.00 0.15 0.47 -0.75 4.76 4.63 1nh5A6 ASN 19 HB2 0.03 0.09 0.02 -0.04 2.88 2.97 1nh5A6 ASN 19 HB3 0.01 0.06 0.10 -0.04 2.79 2.93 1nh5A6 ASN 19 HD21 0.07 0.05 -0.25 -0.04 7.03 6.86 1nh5A6 ASN 19 HD22 0.10 0.05 -0.10 -0.04 7.74 7.75 1nh5A6 TYR 20 H 0.14 0.00 -0.56 -0.55 8.29 7.32 1nh5A6 TYR 20 HA -0.00 0.16 0.31 -0.75 4.56 4.28 1nh5A6 TYR 20 HB2 -0.01 0.02 -0.01 -0.04 3.06 3.01 1nh5A6 TYR 20 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.97 1nh5A6 TYR 20 HD2 0.01 -0.03 -0.16 -0.04 7.15 6.92 1nh5A6 TYR 20 HE2 0.01 0.07 -0.07 -0.04 6.85 6.81 1nh5A6 CYS 21 H 0.12 0.28 -0.28 -0.55 8.50 8.07 1nh5A6 CYS 21 HA 0.07 0.14 0.65 -0.75 4.58 4.69 1nh5A6 CYS 21 HB2 0.13 -0.04 -0.05 -0.04 2.97 2.96 1nh5A6 CYS 21 HB3 0.06 0.06 -0.05 -0.04 2.97 3.00 1nh5A6 ASP 22 H 0.02 0.59 -0.09 -0.55 8.40 8.37 1nh5A6 ASP 22 HA 0.04 -0.04 -0.03 -0.75 4.63 3.85 1nh5A6 ASP 22 HB2 0.07 0.21 0.19 -0.04 2.71 3.14 1nh5A6 ASP 22 HB3 0.03 -0.00 0.19 -0.04 2.70 2.87 1nh5A6 ASN 23 H -0.02 0.56 -0.13 -0.55 8.53 8.39 1nh5A6 ASN 23 HA -0.02 0.07 0.25 -0.75 4.76 4.30 1nh5A6 ASN 23 HB2 -0.04 0.01 0.02 -0.04 2.88 2.82 1nh5A6 ASN 23 HB3 -0.03 0.00 0.10 -0.04 2.79 2.82 1nh5A6 ASN 23 HD21 -0.07 -0.01 -0.08 -0.04 7.03 6.82 1nh5A6 ASN 23 HD22 -0.20 -0.02 -0.06 -0.04 7.74 7.42 1nh5A6 GLN 24 H -0.08 0.23 -0.67 -0.55 8.47 7.40 1nh5A6 GLN 24 HA -0.09 0.10 0.46 -0.75 4.36 4.08 1nh5A6 GLN 24 HB2 -0.25 0.07 0.06 -0.04 2.15 1.98 1nh5A6 GLN 24 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 1nh5A6 GLN 24 HG2 -0.05 -0.03 -0.01 -0.04 2.40 2.27 1nh5A6 GLN 24 HG3 -0.10 -0.01 0.07 -0.04 2.39 2.32 1nh5A6 GLN 24 HE21 -0.07 0.00 0.00 -0.04 6.97 6.87 1nh5A6 GLN 24 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 1nh5A6 CYS 25 H -0.02 0.39 -0.29 -0.55 8.50 8.03 1nh5A6 CYS 25 HA -0.02 0.06 0.60 -0.75 4.58 4.46 1nh5A6 CYS 25 HB2 -0.01 0.06 -0.18 -0.04 2.97 2.80 1nh5A6 CYS 25 HB3 -0.03 -0.01 -0.03 -0.04 2.97 2.86 1nh5A6 LYS 26 H -0.02 0.57 -0.12 -0.55 8.42 8.30 1nh5A6 LYS 26 HA -0.02 0.20 -0.24 -0.75 4.32 3.51 1nh5A6 LYS 26 HB2 -0.01 0.11 -0.07 -0.04 1.87 1.86 1nh5A6 LYS 26 HB3 -0.00 -0.10 -0.31 -0.04 1.79 1.34 1nh5A6 LYS 26 HG2 -0.00 -0.07 -0.17 -0.04 1.46 1.17 1nh5A6 LYS 26 HG3 -0.02 0.09 -0.12 -0.04 1.46 1.38 1nh5A6 LYS 26 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1nh5A6 LYS 26 HD3 -0.00 -0.09 -0.07 -0.04 1.68 1.47 1nh5A6 LYS 26 HE2 -0.01 0.02 -0.33 -0.04 2.99 2.63 1nh5A6 LYS 26 HE3 -0.01 0.07 -0.13 -0.04 2.99 2.87 1nh5A6 MET 27 H -0.03 0.11 -0.70 -0.55 8.47 7.31 1nh5A6 MET 27 HA -0.02 0.03 0.25 -0.75 4.52 4.03 1nh5A6 MET 27 HB2 -0.03 -0.06 0.06 -0.04 2.15 2.08 1nh5A6 MET 27 HB3 -0.04 0.23 0.12 -0.04 2.03 2.31 1nh5A6 MET 27 HG2 -0.03 0.01 -0.18 -0.04 2.63 2.39 1nh5A6 MET 27 HG3 -0.02 -0.04 -0.31 -0.04 2.56 2.14 1nh5A6 MET 27 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 1nh5A6 LYS 28 H -0.02 0.07 -0.56 -0.55 8.42 7.36 1nh5A6 LYS 28 HA -0.01 0.14 0.61 -0.75 4.32 4.31 1nh5A6 LYS 28 HB2 -0.01 0.09 -0.25 -0.04 1.87 1.66 1nh5A6 LYS 28 HB3 -0.02 -0.09 -0.03 -0.04 1.79 1.62 1nh5A6 LYS 28 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.20 1nh5A6 LYS 28 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1nh5A6 LYS 28 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1nh5A6 LYS 28 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1nh5A6 LYS 28 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1nh5A6 LYS 28 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1nh5A6 LYS 29 H -0.02 0.14 0.15 -0.55 8.42 8.14 1nh5A6 LYS 29 HA -0.02 -0.01 0.13 -0.75 4.32 3.67 1nh5A6 LYS 29 HB2 -0.02 0.09 0.21 -0.04 1.87 2.10 1nh5A6 LYS 29 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 1nh5A6 LYS 29 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 1nh5A6 LYS 29 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 1nh5A6 LYS 29 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1nh5A6 LYS 29 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 1nh5A6 LYS 29 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nh5A6 LYS 29 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.97 1nh5A6 ALA 30 H -0.03 0.41 -0.07 -0.55 8.40 8.17 1nh5A6 ALA 30 HA -0.04 0.26 0.43 -0.75 4.34 4.24 1nh5A6 ALA 30 HB3 -0.05 -0.04 -0.18 -0.04 1.41 1.10 1nh5A6 SER 31 H -0.03 0.28 0.29 -0.55 8.46 8.45 1nh5A6 SER 31 HA -0.01 0.23 0.97 -0.75 4.49 4.93 1nh5A6 SER 31 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 1nh5A6 SER 31 HB3 -0.02 0.07 0.16 -0.04 3.93 4.11 1nh5A6 GLY 32 H -0.02 0.59 0.30 -0.55 8.43 8.75 1nh5A6 GLY 32 HA2 0.01 0.15 0.53 -0.51 4.01 4.19 1nh5A6 GLY 32 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 1nh5A6 GLY 33 H 0.09 0.32 0.26 -0.55 8.43 8.55 1nh5A6 GLY 33 HA2 0.04 0.12 0.47 -0.51 4.01 4.13 1nh5A6 GLY 33 HA3 0.05 0.04 0.36 -0.51 4.01 3.94 1nh5A6 HIS 34 H 0.24 0.83 0.34 -0.55 8.41 9.27 1nh5A6 HIS 34 HA 0.09 0.11 0.64 -0.75 4.63 4.71 1nh5A6 HIS 34 HB2 0.13 0.02 -0.08 -0.04 3.26 3.29 1nh5A6 HIS 34 HB3 0.12 0.03 -0.05 -0.04 3.20 3.26 1nh5A6 HIS 34 HD2 0.06 0.03 0.03 -0.04 6.97 7.04 1nh5A6 HIS 34 HE1 0.04 0.01 0.04 -0.04 7.75 7.79 1nh5A6 CYS 35 H -0.02 0.13 0.11 -0.55 8.50 8.17 1nh5A6 CYS 35 HA 0.17 0.10 0.55 -0.75 4.58 4.64 1nh5A6 CYS 35 HB2 0.05 0.03 -0.37 -0.04 2.97 2.64 1nh5A6 CYS 35 HB3 0.01 -0.06 -0.10 -0.04 2.97 2.78 1nh5A6 TYR 36 H 0.36 0.30 0.35 -0.55 8.29 8.76 1nh5A6 TYR 36 HA 0.06 0.17 0.83 -0.75 4.56 4.87 1nh5A6 TYR 36 HB2 0.15 0.04 0.15 -0.04 3.06 3.35 1nh5A6 TYR 36 HB3 0.28 -0.03 0.10 -0.04 2.98 3.29 1nh5A6 TYR 36 HD2 0.04 -0.04 0.01 -0.04 7.15 7.12 1nh5A6 TYR 36 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 1nh5A6 ALA 37 H -0.79 0.14 0.12 -0.55 8.40 7.32 1nh5A6 ALA 37 HA -0.10 0.10 0.09 -0.75 4.34 3.68 1nh5A6 ALA 37 HB3 -0.25 0.01 0.07 -0.04 1.41 1.20 1nh5A6 MET 38 H 0.15 -0.10 -0.41 -0.55 8.47 7.56 1nh5A6 MET 38 HA 0.01 0.16 0.43 -0.75 4.52 4.36 1nh5A6 MET 38 HB2 0.10 -0.11 -0.00 -0.04 2.15 2.10 1nh5A6 MET 38 HB3 -0.09 0.04 -0.14 -0.04 2.03 1.81 1nh5A6 MET 38 HG2 0.10 -0.10 -0.05 -0.04 2.63 2.54 1nh5A6 MET 38 HG3 0.09 -0.08 -0.07 -0.04 2.56 2.46 1nh5A6 MET 38 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 1nh5A6 SER 39 H 0.26 0.13 -0.06 -0.55 8.46 8.24 1nh5A6 SER 39 HA 0.12 0.14 0.78 -0.75 4.49 4.77 1nh5A6 SER 39 HB2 0.00 -0.11 -0.22 -0.04 3.95 3.59 1nh5A6 SER 39 HB3 0.14 0.00 0.05 -0.04 3.93 4.08 1nh5A6 CYS 40 H 0.18 0.63 0.31 -0.55 8.50 9.07 1nh5A6 CYS 40 HA 0.21 -0.02 0.61 -0.75 4.58 4.63 1nh5A6 CYS 40 HB2 0.14 -0.02 0.11 -0.04 2.97 3.17 1nh5A6 CYS 40 HB3 0.13 -0.01 0.25 -0.04 2.97 3.29 1nh5A6 TYR 41 H 0.31 0.39 0.51 -0.55 8.29 8.95 1nh5A6 TYR 41 HA -0.37 0.19 0.89 -0.75 4.56 4.51 1nh5A6 TYR 41 HB2 -0.05 -0.07 0.15 -0.04 3.06 3.04 1nh5A6 TYR 41 HB3 0.03 0.05 0.30 -0.04 2.98 3.31 1nh5A6 TYR 41 HD2 -0.70 -0.08 -0.06 -0.04 7.15 6.27 1nh5A6 TYR 41 HE2 -0.23 -0.01 -0.09 -0.04 6.85 6.49 1nh5A6 CYS 42 H -0.33 0.48 0.38 -0.55 8.50 8.48 1nh5A6 CYS 42 HA -0.09 0.01 0.59 -0.75 4.58 4.33 1nh5A6 CYS 42 HB2 -0.14 0.03 0.13 -0.04 2.97 2.94 1nh5A6 CYS 42 HB3 -0.10 0.05 0.08 -0.04 2.97 2.96 1nh5A6 GLU 43 H -0.10 0.78 0.30 -0.55 8.60 9.04 1nh5A6 GLU 43 HA -0.22 0.15 1.05 -0.75 4.29 4.52 1nh5A6 GLU 43 HB2 -0.04 -0.08 -0.21 -0.04 2.09 1.72 1nh5A6 GLU 43 HB3 -0.05 0.03 -0.09 -0.04 1.99 1.84 1nh5A6 GLU 43 HG2 -0.21 0.05 -0.18 -0.04 2.34 1.96 1nh5A6 GLU 43 HG3 -0.12 0.05 -0.45 -0.04 2.34 1.78 1nh5A6 GLY 44 H -0.09 0.22 0.09 -0.55 8.43 8.11 1nh5A6 GLY 44 HA2 -0.04 0.07 0.32 -0.51 4.01 3.85 1nh5A6 GLY 44 HA3 -0.04 0.01 0.64 -0.51 4.01 4.10 1nh5A6 LEU 45 H -0.08 0.60 0.16 -0.55 8.37 8.50 1nh5A6 LEU 45 HA -0.05 0.30 0.70 -0.75 4.35 4.55 1nh5A6 LEU 45 HB2 -0.07 -0.02 -0.07 -0.04 1.64 1.44 1nh5A6 LEU 45 HB3 -0.05 0.09 0.01 -0.04 1.64 1.65 1nh5A6 LEU 45 HG -0.10 -0.15 -0.30 -0.04 1.64 1.05 1nh5A6 LEU 45 HD13 -0.13 -0.01 -0.26 -0.04 0.93 0.49 1nh5A6 LEU 45 HD23 -0.05 0.03 -0.24 -0.04 0.89 0.58 1nh5A6 PRO 46 HA -0.02 0.13 0.77 -0.51 4.44 4.81 1nh5A6 PRO 46 HB2 -0.02 -0.15 0.05 -0.04 2.28 2.13 1nh5A6 PRO 46 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 1nh5A6 PRO 46 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.01 1nh5A6 PRO 46 HG3 -0.02 0.13 0.12 -0.04 2.03 2.22 1nh5A6 PRO 46 HD2 -0.03 0.04 0.29 -0.04 3.68 3.94 1nh5A6 PRO 46 HD3 -0.03 0.41 0.33 -0.04 3.65 4.32 1nh5A6 GLU 47 H -0.02 0.16 0.14 -0.55 8.60 8.34 1nh5A6 GLU 47 HA -0.02 0.16 0.08 -0.75 4.29 3.76 1nh5A6 GLU 47 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1nh5A6 GLU 47 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 1nh5A6 GLU 47 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1nh5A6 GLU 47 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1nh5A6 ASN 48 H -0.01 -0.01 -0.37 -0.55 8.53 7.60 1nh5A6 ASN 48 HA -0.01 0.10 0.37 -0.75 4.76 4.47 1nh5A6 ASN 48 HB2 -0.01 0.02 0.04 -0.04 2.88 2.89 1nh5A6 ASN 48 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1nh5A6 ASN 48 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1nh5A6 ASN 48 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1nh5A6 ALA 49 H -0.02 0.26 -0.39 -0.55 8.40 7.70 1nh5A6 ALA 49 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1nh5A6 ALA 49 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 1nh5A6 LYS 50 H -0.00 0.14 0.20 -0.55 8.42 8.21 1nh5A6 LYS 50 HA -0.00 0.12 0.60 -0.75 4.32 4.28 1nh5A6 LYS 50 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1nh5A6 LYS 50 HB3 0.01 0.09 0.19 -0.04 1.79 2.04 1nh5A6 LYS 50 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 1nh5A6 LYS 50 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1nh5A6 LYS 50 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 1nh5A6 LYS 50 HD3 0.02 -0.06 -0.52 -0.04 1.68 1.07 1nh5A6 LYS 50 HE2 0.02 0.14 -0.10 -0.04 2.99 3.01 1nh5A6 LYS 50 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1nh5A6 VAL 51 H 0.01 0.24 0.17 -0.55 8.24 8.10 1nh5A6 VAL 51 HA 0.03 0.19 0.77 -0.75 4.13 4.37 1nh5A6 VAL 51 HB -0.02 -0.13 -0.25 -0.04 2.12 1.68 1nh5A6 VAL 51 HG13 -0.04 0.07 -0.50 -0.04 0.97 0.46 1nh5A6 VAL 51 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 1nh5A6 SER 52 H 0.11 0.66 0.26 -0.55 8.46 8.93 1nh5A6 SER 52 HA 0.07 0.24 0.93 -0.75 4.49 4.98 1nh5A6 SER 52 HB2 0.06 0.12 0.11 -0.04 3.95 4.20 1nh5A6 SER 52 HB3 0.13 0.07 0.16 -0.04 3.93 4.25 1nh5A6 ASP 53 H 0.08 0.24 0.07 -0.55 8.40 8.25 1nh5A6 ASP 53 HA 0.27 0.13 0.41 -0.75 4.63 4.69 1nh5A6 ASP 53 HB2 0.08 0.02 0.25 -0.04 2.71 3.01 1nh5A6 ASP 53 HB3 0.07 0.11 0.11 -0.04 2.70 2.95 1nh5A6 SER 54 H 0.09 0.04 -0.07 -0.55 8.46 7.98 1nh5A6 SER 54 HA 0.04 0.33 0.85 -0.75 4.49 4.96 1nh5A6 SER 54 HB2 0.02 0.11 0.14 -0.04 3.95 4.18 1nh5A6 SER 54 HB3 0.03 0.07 -0.04 -0.04 3.93 3.95 1nh5A6 ALA 55 H 0.03 0.13 -0.25 -0.55 8.40 7.76 1nh5A6 ALA 55 HA -0.05 -0.00 0.23 -0.75 4.34 3.76 1nh5A6 ALA 55 HB3 0.02 0.07 -0.14 -0.04 1.41 1.32 1nh5A6 THR 56 H -0.23 -0.13 -0.31 -0.55 8.28 7.06 1nh5A6 THR 56 HA -0.16 -0.08 0.29 -0.75 4.39 3.68 1nh5A6 THR 56 HB -0.13 0.20 -0.22 -0.04 4.32 4.13 1nh5A6 THR 56 HG23 -0.08 0.04 -0.02 -0.04 1.22 1.11 1nh5A6 ASN 57 H -0.03 -0.05 -0.03 -0.55 8.53 7.87 1nh5A6 ASN 57 HA -0.02 0.25 0.41 -0.75 4.76 4.65 1nh5A6 ASN 57 HB2 -0.00 0.02 0.06 -0.04 2.88 2.92 1nh5A6 ASN 57 HB3 -0.01 0.13 0.02 -0.04 2.79 2.90 1nh5A6 ASN 57 HD21 0.00 -0.04 0.01 -0.04 7.03 6.97 1nh5A6 ASN 57 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.71 1nh5A6 ILE 58 H -0.02 -0.08 -0.19 -0.55 8.25 7.40 1nh5A6 ILE 58 HA -0.00 0.22 0.75 -0.75 4.18 4.39 1nh5A6 ILE 58 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 1nh5A6 ILE 58 HG12 0.01 0.09 -0.12 -0.04 1.49 1.42 1nh5A6 ILE 58 HG13 0.01 -0.17 -0.07 -0.04 1.21 0.93 1nh5A6 ILE 58 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 1nh5A6 ILE 58 HD13 0.02 0.02 -0.04 -0.04 0.88 0.83 1nh5A6 CYS 59 H 0.00 0.14 0.07 -0.55 8.50 8.17 1nh5A6 CYS 59 HA -0.00 0.03 0.34 -0.75 4.58 4.19 1nh5A6 CYS 59 HB2 0.00 0.00 0.31 -0.04 2.97 3.24 1nh5A6 CYS 59 HB3 0.00 0.12 0.11 -0.04 2.97 3.16 1nh5A6 GLY 60 H -0.01 0.30 0.06 -0.55 8.43 8.23 1nh5A6 GLY 60 HA2 -0.02 0.03 0.15 -0.51 4.01 3.66 1nh5A6 GLY 60 HA3 -0.02 0.23 0.24 -0.51 4.01 3.95