============================================================================= 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 11.157 3.714 4.853 -99.200 -91.000 TYR 20 0.840 7.122 13.347 14.516 -99.200 -91.000 HIS 34 0.900 4.560 0.812 15.071 -99.200 -91.000 TYR 36 0.840 13.368 0.035 9.784 -99.200 -91.000 TYR 41 0.840 7.353 0.062 6.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nh5A41 LYS 1 H -0.05 0.00 0.20 -0.55 8.42 8.01 1nh5A41 LYS 1 HA -0.06 -0.05 0.18 -0.75 4.32 3.64 1nh5A41 LYS 1 HB2 -0.06 0.02 -0.17 -0.04 1.87 1.62 1nh5A41 LYS 1 HB3 -0.06 -0.03 -0.03 -0.04 1.79 1.63 1nh5A41 LYS 1 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.33 1nh5A41 LYS 1 HG3 -0.03 0.02 -0.17 -0.04 1.46 1.23 1nh5A41 LYS 1 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.56 1nh5A41 LYS 1 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1nh5A41 LYS 1 HE2 -0.03 0.06 -0.16 -0.04 2.99 2.81 1nh5A41 LYS 1 HE3 -0.04 -0.10 -0.08 -0.04 2.99 2.72 1nh5A41 ASP 2 H -0.11 0.29 0.11 -0.55 8.40 8.14 1nh5A41 ASP 2 HA -0.30 0.18 0.76 -0.75 4.63 4.52 1nh5A41 ASP 2 HB2 -0.12 -0.01 0.04 -0.04 2.71 2.58 1nh5A41 ASP 2 HB3 -0.46 0.08 0.09 -0.04 2.70 2.38 1nh5A41 GLY 3 H -0.69 0.73 0.27 -0.55 8.43 8.19 1nh5A41 GLY 3 HA2 -0.80 -0.05 0.37 -0.51 4.01 3.01 1nh5A41 GLY 3 HA3 -0.35 0.24 0.63 -0.51 4.01 4.03 1nh5A41 TYR 4 H -0.10 0.67 0.25 -0.55 8.29 8.56 1nh5A41 TYR 4 HA -0.01 0.31 0.99 -0.75 4.56 5.10 1nh5A41 TYR 4 HB2 0.04 -0.10 0.20 -0.04 3.06 3.16 1nh5A41 TYR 4 HB3 0.05 0.05 0.01 -0.04 2.98 3.04 1nh5A41 TYR 4 HD2 0.10 0.08 -0.40 -0.04 7.15 6.89 1nh5A41 TYR 4 HE2 0.19 -0.04 -0.16 -0.04 6.85 6.80 1nh5A41 PRO 5 HA 0.01 0.28 0.35 -0.51 4.44 4.58 1nh5A41 PRO 5 HB2 0.00 -0.05 -0.11 -0.04 2.28 2.08 1nh5A41 PRO 5 HB3 -0.02 0.08 -0.10 -0.04 2.02 1.94 1nh5A41 PRO 5 HG2 0.01 -0.02 0.03 -0.04 2.03 2.00 1nh5A41 PRO 5 HG3 -0.03 0.04 -0.00 -0.04 2.03 2.00 1nh5A41 PRO 5 HD2 0.08 0.08 0.26 -0.04 3.68 4.05 1nh5A41 PRO 5 HD3 -0.02 0.30 0.39 -0.04 3.65 4.27 1nh5A41 VAL 6 H 0.02 0.75 0.30 -0.55 8.24 8.75 1nh5A41 VAL 6 HA 0.02 -0.08 0.55 -0.75 4.13 3.88 1nh5A41 VAL 6 HB 0.02 0.06 0.01 -0.04 2.12 2.17 1nh5A41 VAL 6 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 1nh5A41 VAL 6 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1nh5A41 ASP 7 H 0.01 -0.19 -0.02 -0.55 8.40 7.65 1nh5A41 ASP 7 HA 0.01 0.19 0.40 -0.75 4.63 4.47 1nh5A41 ASP 7 HB2 0.00 0.05 0.03 -0.04 2.71 2.75 1nh5A41 ASP 7 HB3 0.00 0.16 0.22 -0.04 2.70 3.03 1nh5A41 SER 8 H 0.00 0.17 0.13 -0.55 8.46 8.22 1nh5A41 SER 8 HA 0.00 0.23 0.63 -0.75 4.49 4.60 1nh5A41 SER 8 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1nh5A41 SER 8 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 1nh5A41 LYS 9 H 0.01 -0.20 -0.09 -0.55 8.42 7.59 1nh5A41 LYS 9 HA 0.01 0.24 0.48 -0.75 4.32 4.30 1nh5A41 LYS 9 HB2 0.03 0.18 -0.03 -0.04 1.87 2.01 1nh5A41 LYS 9 HB3 0.01 0.01 -0.06 -0.04 1.79 1.71 1nh5A41 LYS 9 HG2 0.02 -0.15 -0.16 -0.04 1.46 1.14 1nh5A41 LYS 9 HG3 0.03 0.07 -0.17 -0.04 1.46 1.36 1nh5A41 LYS 9 HD2 0.01 -0.16 -0.02 -0.04 1.69 1.48 1nh5A41 LYS 9 HD3 0.02 -0.02 -0.27 -0.04 1.68 1.36 1nh5A41 LYS 9 HE2 0.03 0.10 -0.09 -0.04 2.99 2.99 1nh5A41 LYS 9 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1nh5A41 GLY 10 H 0.01 -0.14 -0.34 -0.55 8.43 7.42 1nh5A41 GLY 10 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1nh5A41 GLY 10 HA3 0.01 0.16 0.36 -0.51 4.01 4.04 1nh5A41 CYS 11 H 0.02 0.61 -0.03 -0.55 8.50 8.55 1nh5A41 CYS 11 HA 0.02 0.14 0.78 -0.75 4.58 4.77 1nh5A41 CYS 11 HB2 0.01 0.01 0.11 -0.04 2.97 3.06 1nh5A41 CYS 11 HB3 0.01 0.06 0.01 -0.04 2.97 3.01 1nh5A41 LYS 12 H 0.04 0.05 -0.16 -0.55 8.42 7.79 1nh5A41 LYS 12 HA 0.06 0.10 0.26 -0.75 4.32 3.98 1nh5A41 LYS 12 HB2 0.01 0.04 -0.77 -0.04 1.87 1.11 1nh5A41 LYS 12 HB3 0.02 0.03 -0.11 -0.04 1.79 1.68 1nh5A41 LYS 12 HG2 -0.05 0.00 -0.13 -0.04 1.46 1.24 1nh5A41 LYS 12 HG3 0.06 -0.04 -0.04 -0.04 1.46 1.40 1nh5A41 LYS 12 HD2 0.09 0.16 -0.19 -0.04 1.69 1.71 1nh5A41 LYS 12 HD3 0.04 -0.11 -0.15 -0.04 1.68 1.42 1nh5A41 LYS 12 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 1nh5A41 LYS 12 HE3 0.05 -0.16 -0.04 -0.04 2.99 2.80 1nh5A41 LEU 13 H 0.08 0.19 0.18 -0.55 8.37 8.28 1nh5A41 LEU 13 HA 0.07 0.19 0.35 -0.75 4.35 4.20 1nh5A41 LEU 13 HB2 0.17 -0.09 0.06 -0.04 1.64 1.75 1nh5A41 LEU 13 HB3 0.08 0.18 0.15 -0.04 1.64 2.01 1nh5A41 LEU 13 HG 0.11 -0.10 0.12 -0.04 1.64 1.73 1nh5A41 LEU 13 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.91 1nh5A41 LEU 13 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 1nh5A41 SER 14 H 0.06 0.15 0.11 -0.55 8.46 8.24 1nh5A41 SER 14 HA 0.03 0.20 0.14 -0.75 4.49 4.10 1nh5A41 SER 14 HB2 -0.01 -0.13 0.04 -0.04 3.95 3.81 1nh5A41 SER 14 HB3 -0.01 0.12 -0.00 -0.04 3.93 4.00 1nh5A41 CYS 15 H 0.07 -0.03 -0.14 -0.55 8.50 7.85 1nh5A41 CYS 15 HA 0.06 -0.09 0.30 -0.75 4.58 4.10 1nh5A41 CYS 15 HB2 0.21 -0.10 0.00 -0.04 2.97 3.04 1nh5A41 CYS 15 HB3 0.18 0.01 -0.34 -0.04 2.97 2.78 1nh5A41 VAL 16 H -0.22 0.05 0.08 -0.55 8.24 7.61 1nh5A41 VAL 16 HA -0.05 0.30 0.57 -0.75 4.13 4.19 1nh5A41 VAL 16 HB -0.15 -0.03 0.03 -0.04 2.12 1.93 1nh5A41 VAL 16 HG13 -0.06 0.02 0.09 -0.04 0.97 0.97 1nh5A41 VAL 16 HG23 -0.13 0.05 -0.30 -0.04 0.95 0.53 1nh5A41 ALA 17 H 0.01 0.18 0.05 -0.55 8.40 8.08 1nh5A41 ALA 17 HA -0.01 0.21 0.66 -0.75 4.34 4.45 1nh5A41 ALA 17 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 1nh5A41 ASN 18 H -0.03 0.27 0.19 -0.55 8.53 8.41 1nh5A41 ASN 18 HA -0.10 0.02 0.38 -0.75 4.76 4.31 1nh5A41 ASN 18 HB2 -0.11 0.01 0.18 -0.04 2.88 2.92 1nh5A41 ASN 18 HB3 -0.41 0.09 0.10 -0.04 2.79 2.53 1nh5A41 ASN 18 HD21 -0.78 -0.10 0.14 -0.04 7.03 6.25 1nh5A41 ASN 18 HD22 -0.12 0.14 0.07 -0.04 7.74 7.79 1nh5A41 ASN 19 H 0.01 0.13 0.00 -0.55 8.53 8.12 1nh5A41 ASN 19 HA 0.01 0.13 0.34 -0.75 4.76 4.50 1nh5A41 ASN 19 HB2 0.03 0.09 -0.01 -0.04 2.88 2.95 1nh5A41 ASN 19 HB3 0.02 0.07 0.10 -0.04 2.79 2.93 1nh5A41 ASN 19 HD21 0.01 0.04 0.08 -0.04 7.03 7.12 1nh5A41 ASN 19 HD22 0.02 0.07 0.03 -0.04 7.74 7.83 1nh5A41 TYR 20 H 0.16 0.01 -0.49 -0.55 8.29 7.42 1nh5A41 TYR 20 HA 0.00 0.13 0.24 -0.75 4.56 4.17 1nh5A41 TYR 20 HB2 -0.00 0.00 0.01 -0.04 3.06 3.03 1nh5A41 TYR 20 HB3 0.00 0.09 0.06 -0.04 2.98 3.09 1nh5A41 TYR 20 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 1nh5A41 TYR 20 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1nh5A41 CYS 21 H 0.15 0.30 -0.29 -0.55 8.50 8.11 1nh5A41 CYS 21 HA 0.04 0.10 0.51 -0.75 4.58 4.48 1nh5A41 CYS 21 HB2 0.16 -0.03 -0.04 -0.04 2.97 3.02 1nh5A41 CYS 21 HB3 0.08 0.07 -0.05 -0.04 2.97 3.03 1nh5A41 ASP 22 H 0.03 0.59 -0.07 -0.55 8.40 8.40 1nh5A41 ASP 22 HA 0.06 -0.03 -0.01 -0.75 4.63 3.88 1nh5A41 ASP 22 HB2 0.06 0.12 0.13 -0.04 2.71 2.99 1nh5A41 ASP 22 HB3 0.03 -0.02 0.13 -0.04 2.70 2.81 1nh5A41 ASN 23 H -0.01 0.63 -0.13 -0.55 8.53 8.46 1nh5A41 ASN 23 HA -0.01 0.07 0.27 -0.75 4.76 4.33 1nh5A41 ASN 23 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.85 1nh5A41 ASN 23 HB3 -0.01 0.03 0.10 -0.04 2.79 2.86 1nh5A41 ASN 23 HD21 -0.22 -0.01 0.02 -0.04 7.03 6.78 1nh5A41 ASN 23 HD22 -0.06 0.40 0.19 -0.04 7.74 8.23 1nh5A41 GLN 24 H -0.09 0.26 -0.58 -0.55 8.47 7.52 1nh5A41 GLN 24 HA -0.09 0.09 0.47 -0.75 4.36 4.08 1nh5A41 GLN 24 HB2 -0.28 0.05 0.09 -0.04 2.15 1.97 1nh5A41 GLN 24 HB3 -0.15 0.08 0.11 -0.04 2.02 2.01 1nh5A41 GLN 24 HG2 -0.08 -0.03 -0.08 -0.04 2.40 2.17 1nh5A41 GLN 24 HG3 -0.11 -0.02 0.06 -0.04 2.39 2.28 1nh5A41 GLN 24 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.83 1nh5A41 GLN 24 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 1nh5A41 CYS 25 H -0.03 0.47 -0.20 -0.55 8.50 8.19 1nh5A41 CYS 25 HA -0.02 0.03 0.48 -0.75 4.58 4.31 1nh5A41 CYS 25 HB2 0.00 0.03 -0.25 -0.04 2.97 2.70 1nh5A41 CYS 25 HB3 -0.02 0.03 -0.08 -0.04 2.97 2.86 1nh5A41 LYS 26 H -0.01 0.53 -0.19 -0.55 8.42 8.20 1nh5A41 LYS 26 HA -0.01 0.16 -0.41 -0.75 4.32 3.30 1nh5A41 LYS 26 HB2 -0.00 0.17 -0.04 -0.04 1.87 1.96 1nh5A41 LYS 26 HB3 0.00 -0.09 -0.07 -0.04 1.79 1.60 1nh5A41 LYS 26 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 1nh5A41 LYS 26 HG3 -0.01 0.03 -0.32 -0.04 1.46 1.12 1nh5A41 LYS 26 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1nh5A41 LYS 26 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1nh5A41 LYS 26 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 1nh5A41 LYS 26 HE3 0.01 -0.07 -0.33 -0.04 2.99 2.56 1nh5A41 MET 27 H -0.02 0.12 -0.73 -0.55 8.47 7.29 1nh5A41 MET 27 HA -0.01 0.02 0.11 -0.75 4.52 3.88 1nh5A41 MET 27 HB2 -0.02 -0.07 0.07 -0.04 2.15 2.09 1nh5A41 MET 27 HB3 -0.03 0.23 0.12 -0.04 2.03 2.31 1nh5A41 MET 27 HG2 -0.03 0.03 -0.10 -0.04 2.63 2.49 1nh5A41 MET 27 HG3 -0.02 -0.05 -0.28 -0.04 2.56 2.17 1nh5A41 MET 27 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 1nh5A41 LYS 28 H -0.02 0.12 -0.52 -0.55 8.42 7.44 1nh5A41 LYS 28 HA -0.01 0.13 0.67 -0.75 4.32 4.35 1nh5A41 LYS 28 HB2 -0.01 0.11 -0.28 -0.04 1.87 1.64 1nh5A41 LYS 28 HB3 -0.02 -0.08 -0.06 -0.04 1.79 1.59 1nh5A41 LYS 28 HG2 -0.01 0.03 0.01 -0.04 1.46 1.44 1nh5A41 LYS 28 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.36 1nh5A41 LYS 28 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.50 1nh5A41 LYS 28 HD3 -0.01 0.05 -0.36 -0.04 1.68 1.31 1nh5A41 LYS 28 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 1nh5A41 LYS 28 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.89 1nh5A41 LYS 29 H -0.02 0.15 0.14 -0.55 8.42 8.13 1nh5A41 LYS 29 HA -0.02 -0.02 0.19 -0.75 4.32 3.71 1nh5A41 LYS 29 HB2 -0.03 0.10 0.20 -0.04 1.87 2.10 1nh5A41 LYS 29 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 1nh5A41 LYS 29 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 1nh5A41 LYS 29 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.44 1nh5A41 LYS 29 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 1nh5A41 LYS 29 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.66 1nh5A41 LYS 29 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1nh5A41 LYS 29 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 1nh5A41 ALA 30 H -0.02 0.46 -0.14 -0.55 8.40 8.14 1nh5A41 ALA 30 HA -0.04 0.29 0.69 -0.75 4.34 4.53 1nh5A41 ALA 30 HB3 -0.05 -0.05 -0.34 -0.04 1.41 0.94 1nh5A41 SER 31 H -0.03 0.37 0.34 -0.55 8.46 8.59 1nh5A41 SER 31 HA -0.01 0.21 0.92 -0.75 4.49 4.85 1nh5A41 SER 31 HB2 -0.02 0.04 0.16 -0.04 3.95 4.09 1nh5A41 SER 31 HB3 -0.02 -0.01 0.19 -0.04 3.93 4.05 1nh5A41 GLY 32 H -0.02 0.61 0.30 -0.55 8.43 8.77 1nh5A41 GLY 32 HA2 0.02 0.15 0.51 -0.51 4.01 4.18 1nh5A41 GLY 32 HA3 0.02 -0.00 0.38 -0.51 4.01 3.90 1nh5A41 GLY 33 H 0.10 0.31 0.24 -0.55 8.43 8.53 1nh5A41 GLY 33 HA2 0.06 0.16 0.43 -0.51 4.01 4.15 1nh5A41 GLY 33 HA3 0.07 0.02 0.35 -0.51 4.01 3.94 1nh5A41 HIS 34 H 0.27 0.82 0.29 -0.55 8.41 9.25 1nh5A41 HIS 34 HA 0.10 0.10 0.63 -0.75 4.63 4.71 1nh5A41 HIS 34 HB2 0.14 0.02 -0.07 -0.04 3.26 3.31 1nh5A41 HIS 34 HB3 0.13 0.02 -0.07 -0.04 3.20 3.24 1nh5A41 HIS 34 HD2 0.06 0.02 0.01 -0.04 6.97 7.02 1nh5A41 HIS 34 HE1 0.04 -0.00 0.05 -0.04 7.75 7.79 1nh5A41 CYS 35 H -0.03 0.12 0.11 -0.55 8.50 8.15 1nh5A41 CYS 35 HA 0.18 0.10 0.52 -0.75 4.58 4.63 1nh5A41 CYS 35 HB2 0.07 0.05 -0.17 -0.04 2.97 2.88 1nh5A41 CYS 35 HB3 0.01 -0.08 -0.11 -0.04 2.97 2.74 1nh5A41 TYR 36 H 0.35 0.35 0.36 -0.55 8.29 8.80 1nh5A41 TYR 36 HA 0.07 0.16 0.88 -0.75 4.56 4.92 1nh5A41 TYR 36 HB2 0.16 0.02 0.09 -0.04 3.06 3.28 1nh5A41 TYR 36 HB3 0.29 0.08 0.13 -0.04 2.98 3.44 1nh5A41 TYR 36 HD2 0.07 -0.02 0.00 -0.04 7.15 7.16 1nh5A41 TYR 36 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 1nh5A41 ALA 37 H -0.84 0.11 0.15 -0.55 8.40 7.27 1nh5A41 ALA 37 HA -0.12 0.12 0.10 -0.75 4.34 3.69 1nh5A41 ALA 37 HB3 -0.28 -0.00 0.09 -0.04 1.41 1.18 1nh5A41 MET 38 H 0.03 -0.09 -0.27 -0.55 8.47 7.59 1nh5A41 MET 38 HA -0.05 0.10 0.41 -0.75 4.52 4.22 1nh5A41 MET 38 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1nh5A41 MET 38 HB3 -0.24 -0.01 -0.08 -0.04 2.03 1.65 1nh5A41 MET 38 HG2 0.05 -0.06 0.01 -0.04 2.63 2.59 1nh5A41 MET 38 HG3 0.13 -0.08 0.01 -0.04 2.56 2.58 1nh5A41 MET 38 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1nh5A41 SER 39 H 0.17 0.14 -0.13 -0.55 8.46 8.10 1nh5A41 SER 39 HA 0.07 0.33 0.55 -0.75 4.49 4.69 1nh5A41 SER 39 HB2 -0.32 -0.19 -0.41 -0.04 3.95 2.99 1nh5A41 SER 39 HB3 0.14 -0.01 -0.02 -0.04 3.93 4.00 1nh5A41 CYS 40 H 0.17 0.53 0.17 -0.55 8.50 8.82 1nh5A41 CYS 40 HA 0.23 -0.04 0.60 -0.75 4.58 4.61 1nh5A41 CYS 40 HB2 0.17 -0.06 0.04 -0.04 2.97 3.08 1nh5A41 CYS 40 HB3 0.14 0.00 0.17 -0.04 2.97 3.24 1nh5A41 TYR 41 H 0.38 0.36 0.49 -0.55 8.29 8.97 1nh5A41 TYR 41 HA -0.12 0.17 0.69 -0.75 4.56 4.54 1nh5A41 TYR 41 HB2 0.14 -0.05 0.14 -0.04 3.06 3.26 1nh5A41 TYR 41 HB3 0.09 0.02 0.30 -0.04 2.98 3.34 1nh5A41 TYR 41 HD2 -0.50 -0.08 -0.05 -0.04 7.15 6.47 1nh5A41 TYR 41 HE2 -0.24 0.00 -0.10 -0.04 6.85 6.47 1nh5A41 CYS 42 H -0.22 0.65 0.38 -0.55 8.50 8.76 1nh5A41 CYS 42 HA -0.06 0.01 0.63 -0.75 4.58 4.40 1nh5A41 CYS 42 HB2 -0.12 0.05 0.09 -0.04 2.97 2.96 1nh5A41 CYS 42 HB3 -0.08 0.03 0.00 -0.04 2.97 2.88 1nh5A41 GLU 43 H -0.09 0.74 0.24 -0.55 8.60 8.95 1nh5A41 GLU 43 HA -0.22 0.13 1.02 -0.75 4.29 4.47 1nh5A41 GLU 43 HB2 -0.03 -0.11 -0.23 -0.04 2.09 1.68 1nh5A41 GLU 43 HB3 -0.04 0.03 -0.11 -0.04 1.99 1.83 1nh5A41 GLU 43 HG2 -0.09 0.03 -0.18 -0.04 2.34 2.06 1nh5A41 GLU 43 HG3 -0.11 0.08 -0.53 -0.04 2.34 1.74 1nh5A41 GLY 44 H -0.11 0.51 0.35 -0.55 8.43 8.64 1nh5A41 GLY 44 HA2 -0.05 0.08 0.39 -0.51 4.01 3.92 1nh5A41 GLY 44 HA3 -0.04 -0.00 0.60 -0.51 4.01 4.06 1nh5A41 LEU 45 H -0.08 0.51 0.24 -0.55 8.37 8.49 1nh5A41 LEU 45 HA -0.04 0.37 0.90 -0.75 4.35 4.82 1nh5A41 LEU 45 HB2 -0.07 -0.13 -0.10 -0.04 1.64 1.30 1nh5A41 LEU 45 HB3 -0.05 0.15 0.06 -0.04 1.64 1.76 1nh5A41 LEU 45 HG -0.06 0.09 -0.36 -0.04 1.64 1.26 1nh5A41 LEU 45 HD13 -0.14 -0.07 -0.42 -0.04 0.93 0.26 1nh5A41 LEU 45 HD23 -0.05 0.00 -0.17 -0.04 0.89 0.63 1nh5A41 PRO 46 HA -0.02 0.14 0.79 -0.51 4.44 4.83 1nh5A41 PRO 46 HB2 -0.02 -0.13 0.05 -0.04 2.28 2.14 1nh5A41 PRO 46 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1nh5A41 PRO 46 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.03 1nh5A41 PRO 46 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 1nh5A41 PRO 46 HD2 -0.03 0.16 0.34 -0.04 3.68 4.11 1nh5A41 PRO 46 HD3 -0.03 0.30 0.25 -0.04 3.65 4.13 1nh5A41 GLU 47 H -0.02 0.16 0.14 -0.55 8.60 8.34 1nh5A41 GLU 47 HA -0.02 0.14 -0.02 -0.75 4.29 3.63 1nh5A41 GLU 47 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 1nh5A41 GLU 47 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 1nh5A41 GLU 47 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.22 1nh5A41 GLU 47 HG3 -0.01 0.05 -0.28 -0.04 2.34 2.05 1nh5A41 ASN 48 H -0.01 -0.02 -0.45 -0.55 8.53 7.50 1nh5A41 ASN 48 HA -0.01 0.08 0.31 -0.75 4.76 4.38 1nh5A41 ASN 48 HB2 -0.01 0.01 0.03 -0.04 2.88 2.87 1nh5A41 ASN 48 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1nh5A41 ASN 48 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1nh5A41 ASN 48 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1nh5A41 ALA 49 H -0.02 0.35 -0.30 -0.55 8.40 7.89 1nh5A41 ALA 49 HA -0.01 0.03 0.55 -0.75 4.34 4.15 1nh5A41 ALA 49 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1nh5A41 LYS 50 H -0.00 0.16 0.23 -0.55 8.42 8.25 1nh5A41 LYS 50 HA -0.01 0.11 0.49 -0.75 4.32 4.16 1nh5A41 LYS 50 HB2 0.00 0.05 0.14 -0.04 1.87 2.01 1nh5A41 LYS 50 HB3 0.01 0.02 0.18 -0.04 1.79 1.95 1nh5A41 LYS 50 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1nh5A41 LYS 50 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1nh5A41 LYS 50 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 1nh5A41 LYS 50 HD3 0.02 -0.04 -0.53 -0.04 1.68 1.09 1nh5A41 LYS 50 HE2 0.02 0.11 -0.08 -0.04 2.99 3.00 1nh5A41 LYS 50 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1nh5A41 VAL 51 H -0.01 0.24 0.16 -0.55 8.24 8.09 1nh5A41 VAL 51 HA 0.02 0.22 0.71 -0.75 4.13 4.32 1nh5A41 VAL 51 HB -0.07 -0.11 -0.36 -0.04 2.12 1.55 1nh5A41 VAL 51 HG13 -0.06 0.06 -0.51 -0.04 0.97 0.43 1nh5A41 VAL 51 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 1nh5A41 SER 52 H 0.11 0.58 0.20 -0.55 8.46 8.81 1nh5A41 SER 52 HA 0.08 0.22 0.87 -0.75 4.49 4.90 1nh5A41 SER 52 HB2 0.10 0.21 0.06 -0.04 3.95 4.27 1nh5A41 SER 52 HB3 0.23 0.02 0.12 -0.04 3.93 4.25 1nh5A41 ASP 53 H 0.10 0.22 0.01 -0.55 8.40 8.19 1nh5A41 ASP 53 HA 0.08 0.11 0.68 -0.75 4.63 4.74 1nh5A41 ASP 53 HB2 0.03 0.00 0.22 -0.04 2.71 2.93 1nh5A41 ASP 53 HB3 -0.01 0.14 -0.05 -0.04 2.70 2.74 1nh5A41 SER 54 H 0.21 0.08 -0.19 -0.55 8.46 8.01 1nh5A41 SER 54 HA 0.11 0.18 0.66 -0.75 4.49 4.68 1nh5A41 SER 54 HB2 0.05 0.05 0.09 -0.04 3.95 4.10 1nh5A41 SER 54 HB3 0.06 0.13 -0.09 -0.04 3.93 3.99 1nh5A41 ALA 55 H 0.21 0.13 -0.05 -0.55 8.40 8.14 1nh5A41 ALA 55 HA -0.00 0.01 0.29 -0.75 4.34 3.89 1nh5A41 ALA 55 HB3 0.04 0.07 -0.06 -0.04 1.41 1.42 1nh5A41 THR 56 H -0.09 -0.04 -0.24 -0.55 8.28 7.35 1nh5A41 THR 56 HA -0.10 -0.00 0.24 -0.75 4.39 3.77 1nh5A41 THR 56 HB -0.05 0.20 0.10 -0.04 4.32 4.53 1nh5A41 THR 56 HG23 -0.06 0.00 -0.09 -0.04 1.22 1.04 1nh5A41 ASN 57 H -0.00 0.68 0.39 -0.55 8.53 9.05 1nh5A41 ASN 57 HA 0.01 0.02 0.32 -0.75 4.76 4.36 1nh5A41 ASN 57 HB2 0.02 -0.06 0.20 -0.04 2.88 3.00 1nh5A41 ASN 57 HB3 0.02 0.06 0.05 -0.04 2.79 2.89 1nh5A41 ASN 57 HD21 0.05 -0.13 -0.02 -0.04 7.03 6.89 1nh5A41 ASN 57 HD22 0.03 -0.04 0.18 -0.04 7.74 7.88 1nh5A41 ILE 58 H -0.00 0.48 -0.42 -0.55 8.25 7.76 1nh5A41 ILE 58 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 1nh5A41 ILE 58 HB 0.02 0.20 -0.31 -0.04 1.89 1.76 1nh5A41 ILE 58 HG12 0.02 -0.09 0.09 -0.04 1.49 1.46 1nh5A41 ILE 58 HG13 0.02 0.19 0.29 -0.04 1.21 1.66 1nh5A41 ILE 58 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1nh5A41 ILE 58 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1nh5A41 CYS 59 H 0.01 0.15 0.07 -0.55 8.50 8.18 1nh5A41 CYS 59 HA 0.00 0.01 0.28 -0.75 4.58 4.11 1nh5A41 CYS 59 HB2 0.00 0.13 0.04 -0.04 2.97 3.10 1nh5A41 CYS 59 HB3 0.00 0.00 0.23 -0.04 2.97 3.16 1nh5A41 GLY 60 H 0.00 0.05 -0.35 -0.55 8.43 7.58 1nh5A41 GLY 60 HA2 -0.00 0.02 0.07 -0.51 4.01 3.59 1nh5A41 GLY 60 HA3 -0.00 0.16 0.38 -0.51 4.01 4.04