============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 10 1.000 1.722 16.063 -4.277 -99.200 -91.000 PHE 11 1.000 3.057 9.662 1.220 -99.200 -91.000 PHE 13 1.000 3.342 20.430 -1.133 -99.200 -91.000 TYR 17 0.840 2.881 23.014 2.857 -99.200 -91.000 HIS 25 0.900 -7.302 26.958 2.751 -99.200 -91.000 TRP 41 1.040 6.200 18.158 -5.614 -99.200 -91.000 TRP6 41 1.020 7.506 18.224 -3.703 -99.200 -91.000 TYR 52 0.840 9.175 18.922 1.159 -99.200 -91.000 TYR 63 0.840 11.172 0.146 -1.012 -99.200 -91.000 TYR 70 0.840 8.053 -9.761 -0.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhnA28 ASN 3 H -0.11 0.26 0.08 -0.55 8.53 8.22 1nhnA28 ASN 3 HA -0.36 -0.06 0.16 -0.75 4.76 3.74 1nhnA28 ASN 3 HB2 -0.08 0.01 -0.05 -0.04 2.88 2.71 1nhnA28 ASN 3 HB3 -0.12 -0.03 -0.04 -0.04 2.79 2.56 1nhnA28 ASN 3 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.96 1nhnA28 ASN 3 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 1nhnA28 ALA 4 H -0.85 0.10 0.03 -0.55 8.40 7.14 1nhnA28 ALA 4 HA -0.45 0.03 0.32 -0.75 4.34 3.49 1nhnA28 ALA 4 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1nhnA28 PRO 5 HA 0.00 0.11 0.31 -0.51 4.44 4.35 1nhnA28 PRO 5 HB2 -0.03 -0.06 -0.04 -0.04 2.28 2.11 1nhnA28 PRO 5 HB3 0.13 0.01 0.02 -0.04 2.02 2.14 1nhnA28 PRO 5 HG2 -0.13 0.00 -0.28 -0.04 2.03 1.59 1nhnA28 PRO 5 HG3 -0.08 0.08 -0.05 -0.04 2.03 1.94 1nhnA28 PRO 5 HD2 -0.20 0.04 0.07 -0.04 3.68 3.55 1nhnA28 PRO 5 HD3 -0.39 0.11 -0.34 -0.04 3.65 3.00 1nhnA28 LYS 6 H 0.19 -0.03 -0.65 -0.55 8.42 7.38 1nhnA28 LYS 6 HA 0.08 -0.08 0.25 -0.75 4.32 3.81 1nhnA28 LYS 6 HB2 -0.01 0.19 0.04 -0.04 1.87 2.05 1nhnA28 LYS 6 HB3 -0.03 -0.03 0.13 -0.04 1.79 1.82 1nhnA28 LYS 6 HG2 0.08 -0.10 0.00 -0.04 1.46 1.40 1nhnA28 LYS 6 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1nhnA28 LYS 6 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1nhnA28 LYS 6 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 1nhnA28 LYS 6 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1nhnA28 LYS 6 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1nhnA28 ARG 7 H -0.70 -0.05 -0.16 -0.55 8.46 7.00 1nhnA28 ARG 7 HA -0.23 0.18 0.80 -0.75 4.34 4.33 1nhnA28 ARG 7 HB2 -0.54 -0.09 0.06 -0.04 1.90 1.29 1nhnA28 ARG 7 HB3 -0.25 -0.07 -0.13 -0.04 1.80 1.31 1nhnA28 ARG 7 HG2 -0.06 0.18 -0.04 -0.04 1.67 1.71 1nhnA28 ARG 7 HG3 0.10 -0.05 -0.03 -0.04 1.67 1.65 1nhnA28 ARG 7 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 1nhnA28 ARG 7 HD3 -0.09 -0.06 -0.01 -0.04 3.22 3.02 1nhnA28 PRO 8 HA -0.26 -0.01 0.33 -0.51 4.44 3.98 1nhnA28 PRO 8 HB2 -0.21 0.01 0.10 -0.04 2.28 2.13 1nhnA28 PRO 8 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 1nhnA28 PRO 8 HG2 -0.41 0.02 0.06 -0.04 2.03 1.66 1nhnA28 PRO 8 HG3 -0.37 0.09 0.14 -0.04 2.03 1.86 1nhnA28 PRO 8 HD2 -1.53 -0.14 0.12 -0.04 3.68 2.09 1nhnA28 PRO 8 HD3 -1.57 0.10 0.17 -0.04 3.65 2.32 1nhnA28 PRO 9 HA -0.28 0.15 0.63 -0.51 4.44 4.43 1nhnA28 PRO 9 HB2 -0.06 -0.07 0.06 -0.04 2.28 2.17 1nhnA28 PRO 9 HB3 -0.10 -0.12 0.17 -0.04 2.02 1.93 1nhnA28 PRO 9 HG2 -0.13 0.00 0.07 -0.04 2.03 1.94 1nhnA28 PRO 9 HG3 -0.37 0.17 0.07 -0.04 2.03 1.85 1nhnA28 PRO 9 HD2 -0.14 0.07 0.12 -0.04 3.68 3.69 1nhnA28 PRO 9 HD3 -0.25 0.18 -0.38 -0.04 3.65 3.17 1nhnA28 SER 10 H 0.02 -0.03 0.17 -0.55 8.46 8.08 1nhnA28 SER 10 HA -0.02 0.35 0.81 -0.75 4.49 4.88 1nhnA28 SER 10 HB2 -0.02 0.18 -0.04 -0.04 3.95 4.03 1nhnA28 SER 10 HB3 -0.02 -0.12 0.06 -0.04 3.93 3.81 1nhnA28 ALA 11 H -0.05 0.09 -0.04 -0.55 8.40 7.86 1nhnA28 ALA 11 HA -0.01 0.07 0.29 -0.75 4.34 3.94 1nhnA28 ALA 11 HB3 0.29 0.09 0.12 -0.04 1.41 1.88 1nhnA28 PHE 12 H -0.58 0.59 -1.08 -0.55 8.34 6.73 1nhnA28 PHE 12 HA -1.98 0.10 0.31 -0.75 4.62 2.29 1nhnA28 PHE 12 HB2 -1.12 0.12 0.03 -0.04 3.15 2.14 1nhnA28 PHE 12 HB3 -0.45 -0.03 -0.06 -0.04 3.06 2.49 1nhnA28 PHE 12 HD2 -0.29 -0.02 -0.21 -0.04 7.28 6.71 1nhnA28 PHE 12 HE2 0.03 0.11 -0.19 -0.04 7.38 7.29 1nhnA28 PHE 12 HZ 0.06 -0.05 -0.46 -0.04 7.32 6.82 1nhnA28 PHE 13 H -0.08 -0.11 -0.47 -0.55 8.34 7.13 1nhnA28 PHE 13 HA -0.06 0.17 0.40 -0.75 4.62 4.37 1nhnA28 PHE 13 HB2 -0.09 -0.13 0.16 -0.04 3.15 3.04 1nhnA28 PHE 13 HB3 -0.10 -0.01 0.09 -0.04 3.06 3.00 1nhnA28 PHE 13 HD2 -0.05 -0.02 -0.10 -0.04 7.28 7.07 1nhnA28 PHE 13 HE2 -0.03 0.04 -0.00 -0.04 7.38 7.34 1nhnA28 PHE 13 HZ -0.03 0.05 0.01 -0.04 7.32 7.30 1nhnA28 LEU 14 H -0.07 0.06 -0.18 -0.55 8.37 7.63 1nhnA28 LEU 14 HA 0.08 0.10 0.41 -0.75 4.35 4.20 1nhnA28 LEU 14 HB2 -0.21 0.07 0.19 -0.04 1.64 1.65 1nhnA28 LEU 14 HB3 0.27 0.05 0.04 -0.04 1.64 1.95 1nhnA28 LEU 14 HG 0.23 0.07 0.11 -0.04 1.64 2.02 1nhnA28 LEU 14 HD13 0.12 -0.00 -0.00 -0.04 0.93 1.01 1nhnA28 LEU 14 HD23 0.07 -0.07 0.11 -0.04 0.89 0.96 1nhnA28 PHE 15 H -0.53 0.37 -0.14 -0.55 8.34 7.49 1nhnA28 PHE 15 HA -0.37 0.02 0.30 -0.75 4.62 3.82 1nhnA28 PHE 15 HB2 -0.61 0.00 0.08 -0.04 3.15 2.58 1nhnA28 PHE 15 HB3 -0.95 0.18 0.11 -0.04 3.06 2.36 1nhnA28 PHE 15 HD2 -0.80 0.03 -0.03 -0.04 7.28 6.43 1nhnA28 PHE 15 HE2 -0.62 0.06 -0.04 -0.04 7.38 6.74 1nhnA28 PHE 15 HZ -0.26 0.00 -0.14 -0.04 7.32 6.89 1nhnA28 CYS 16 H -0.44 0.35 -0.54 -0.55 8.50 7.32 1nhnA28 CYS 16 HA -0.59 -0.04 0.43 -0.75 4.58 3.62 1nhnA28 CYS 16 HB2 -0.45 0.21 0.25 -0.04 2.97 2.94 1nhnA28 CYS 16 HB3 -0.33 -0.02 0.01 -0.04 2.97 2.59 1nhnA28 SER 17 H -0.25 0.47 0.00 -0.55 8.46 8.14 1nhnA28 SER 17 HA -0.10 -0.01 0.36 -0.75 4.49 3.98 1nhnA28 SER 17 HB2 -0.01 0.03 0.21 -0.04 3.95 4.13 1nhnA28 SER 17 HB3 0.01 0.09 0.19 -0.04 3.93 4.19 1nhnA28 GLU 18 H -0.00 0.38 -0.24 -0.55 8.60 8.19 1nhnA28 GLU 18 HA -0.01 0.05 0.47 -0.75 4.29 4.05 1nhnA28 GLU 18 HB2 0.29 0.06 0.01 -0.04 2.09 2.41 1nhnA28 GLU 18 HB3 0.05 -0.03 0.05 -0.04 1.99 2.01 1nhnA28 GLU 18 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.35 1nhnA28 GLU 18 HG3 0.12 0.16 0.04 -0.04 2.34 2.62 1nhnA28 TYR 19 H 0.01 0.42 -0.08 -0.55 8.29 8.09 1nhnA28 TYR 19 HA -0.12 0.09 0.90 -0.75 4.56 4.67 1nhnA28 TYR 19 HB2 -0.65 0.18 0.23 -0.04 3.06 2.77 1nhnA28 TYR 19 HB3 -0.28 -0.10 0.00 -0.04 2.98 2.56 1nhnA28 TYR 19 HD2 -0.12 0.01 -0.03 -0.04 7.15 6.97 1nhnA28 TYR 19 HE2 0.17 -0.01 -0.04 -0.04 6.85 6.93 1nhnA28 ARG 20 H -0.14 0.67 0.25 -0.55 8.46 8.69 1nhnA28 ARG 20 HA -0.06 -0.07 0.36 -0.75 4.34 3.82 1nhnA28 ARG 20 HB2 -0.12 -0.07 0.07 -0.04 1.90 1.74 1nhnA28 ARG 20 HB3 -0.10 0.16 0.00 -0.04 1.80 1.81 1nhnA28 ARG 20 HG2 -0.05 0.04 -0.28 -0.04 1.67 1.35 1nhnA28 ARG 20 HG3 -0.05 -0.10 -0.05 -0.04 1.67 1.43 1nhnA28 ARG 20 HD2 -0.08 -0.04 -0.03 -0.04 3.22 3.03 1nhnA28 ARG 20 HD3 -0.09 0.05 -0.06 -0.04 3.22 3.08 1nhnA28 PRO 21 HA -0.03 0.07 0.43 -0.51 4.44 4.40 1nhnA28 PRO 21 HB2 -0.04 0.06 -0.05 -0.04 2.28 2.21 1nhnA28 PRO 21 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 1nhnA28 PRO 21 HG2 -0.04 0.16 0.04 -0.04 2.03 2.14 1nhnA28 PRO 21 HG3 -0.05 -0.05 -0.01 -0.04 2.03 1.89 1nhnA28 PRO 21 HD2 -0.07 0.16 -0.41 -0.04 3.68 3.33 1nhnA28 PRO 21 HD3 -0.07 0.14 -0.15 -0.04 3.65 3.53 1nhnA28 LYS 22 H -0.07 0.44 -0.30 -0.55 8.42 7.94 1nhnA28 LYS 22 HA -0.08 0.12 0.62 -0.75 4.32 4.23 1nhnA28 LYS 22 HB2 -0.19 0.11 0.37 -0.04 1.87 2.12 1nhnA28 LYS 22 HB3 -0.18 -0.06 0.03 -0.04 1.79 1.53 1nhnA28 LYS 22 HG2 -0.20 0.04 0.12 -0.04 1.46 1.39 1nhnA28 LYS 22 HG3 -0.12 -0.06 0.07 -0.04 1.46 1.30 1nhnA28 LYS 22 HD2 -0.07 -0.10 -0.32 -0.04 1.69 1.16 1nhnA28 LYS 22 HD3 -0.09 0.20 0.00 -0.04 1.68 1.74 1nhnA28 LYS 22 HE2 -0.08 -0.00 0.04 -0.04 2.99 2.91 1nhnA28 LYS 22 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1nhnA28 ILE 23 H -0.02 0.70 0.12 -0.55 8.25 8.51 1nhnA28 ILE 23 HA 0.01 0.12 0.52 -0.75 4.18 4.07 1nhnA28 ILE 23 HB 0.27 -0.03 -0.02 -0.04 1.89 2.06 1nhnA28 ILE 23 HG12 0.08 0.05 -0.04 -0.04 1.49 1.54 1nhnA28 ILE 23 HG13 0.04 0.06 -0.00 -0.04 1.21 1.26 1nhnA28 ILE 23 HG23 0.17 0.01 0.00 -0.04 0.93 1.07 1nhnA28 ILE 23 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 1nhnA28 LYS 24 H 0.02 0.35 -0.18 -0.55 8.42 8.06 1nhnA28 LYS 24 HA 0.09 0.06 0.33 -0.75 4.32 4.06 1nhnA28 LYS 24 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 1nhnA28 LYS 24 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1nhnA28 LYS 24 HG2 0.02 0.09 -0.03 -0.04 1.46 1.51 1nhnA28 LYS 24 HG3 0.01 -0.12 -0.03 -0.04 1.46 1.28 1nhnA28 LYS 24 HD2 -0.01 0.06 -0.21 -0.04 1.69 1.49 1nhnA28 LYS 24 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1nhnA28 LYS 24 HE2 -0.01 -0.07 -0.07 -0.04 2.99 2.81 1nhnA28 LYS 24 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 1nhnA28 GLY 25 H -0.03 0.09 -0.91 -0.55 8.43 7.03 1nhnA28 GLY 25 HA2 -0.04 0.01 0.31 -0.51 4.01 3.78 1nhnA28 GLY 25 HA3 -0.06 0.12 0.27 -0.51 4.01 3.82 1nhnA28 GLU 26 H -0.15 0.23 -0.56 -0.55 8.60 7.58 1nhnA28 GLU 26 HA -0.17 0.09 0.67 -0.75 4.29 4.12 1nhnA28 GLU 26 HB2 -0.60 0.05 0.12 -0.04 2.09 1.62 1nhnA28 GLU 26 HB3 -0.38 -0.08 0.10 -0.04 1.99 1.59 1nhnA28 GLU 26 HG2 -0.14 0.21 0.03 -0.04 2.34 2.40 1nhnA28 GLU 26 HG3 -0.14 -0.09 0.01 -0.04 2.34 2.09 1nhnA28 HIS 27 H -0.13 0.20 -0.39 -0.55 8.41 7.55 1nhnA28 HIS 27 HA 0.00 0.10 0.74 -0.75 4.63 4.71 1nhnA28 HIS 27 HB2 -0.00 -0.00 0.02 -0.04 3.26 3.24 1nhnA28 HIS 27 HB3 0.00 -0.21 0.14 -0.04 3.20 3.09 1nhnA28 HIS 27 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 1nhnA28 HIS 27 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.67 1nhnA28 PRO 28 HA 0.02 0.15 0.74 -0.51 4.44 4.85 1nhnA28 PRO 28 HB2 0.00 -0.04 0.19 -0.04 2.28 2.39 1nhnA28 PRO 28 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 1nhnA28 PRO 28 HG2 -0.00 -0.03 -0.05 -0.04 2.03 1.90 1nhnA28 PRO 28 HG3 -0.02 0.08 -0.00 -0.04 2.03 2.04 1nhnA28 PRO 28 HD2 -0.01 0.20 -0.44 -0.04 3.68 3.38 1nhnA28 PRO 28 HD3 -0.05 0.21 -0.66 -0.04 3.65 3.11 1nhnA28 GLY 29 H 0.07 -0.04 -0.91 -0.55 8.43 7.01 1nhnA28 GLY 29 HA2 0.03 0.17 0.75 -0.51 4.01 4.45 1nhnA28 GLY 29 HA3 0.05 0.00 0.22 -0.51 4.01 3.77 1nhnA28 LEU 30 H 0.06 -0.01 0.04 -0.55 8.37 7.90 1nhnA28 LEU 30 HA 0.01 0.22 0.83 -0.75 4.35 4.66 1nhnA28 LEU 30 HB2 -0.01 -0.31 0.27 -0.04 1.64 1.56 1nhnA28 LEU 30 HB3 -0.01 0.08 0.05 -0.04 1.64 1.71 1nhnA28 LEU 30 HG 0.04 -0.04 0.10 -0.04 1.64 1.71 1nhnA28 LEU 30 HD13 0.05 0.03 -0.04 -0.04 0.93 0.94 1nhnA28 LEU 30 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.60 1nhnA28 SER 31 H 0.00 -0.00 0.23 -0.55 8.46 8.15 1nhnA28 SER 31 HA 0.01 0.39 0.88 -0.75 4.49 5.02 1nhnA28 SER 31 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1nhnA28 SER 31 HB3 0.00 0.18 -0.00 -0.04 3.93 4.07 1nhnA28 ILE 32 H 0.00 0.34 0.16 -0.55 8.25 8.20 1nhnA28 ILE 32 HA 0.00 0.09 0.58 -0.75 4.18 4.10 1nhnA28 ILE 32 HB -0.00 0.07 0.12 -0.04 1.89 2.03 1nhnA28 ILE 32 HG12 -0.01 0.01 0.17 -0.04 1.49 1.62 1nhnA28 ILE 32 HG13 -0.01 -0.00 0.08 -0.04 1.21 1.24 1nhnA28 ILE 32 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.89 1nhnA28 ILE 32 HD13 -0.01 0.03 0.03 -0.04 0.88 0.88 1nhnA28 GLY 33 H 0.00 -0.13 -1.15 -0.55 8.43 6.60 1nhnA28 GLY 33 HA2 0.00 0.27 0.75 -0.51 4.01 4.52 1nhnA28 GLY 33 HA3 0.00 0.10 0.24 -0.51 4.01 3.83 1nhnA28 ASP 34 H -0.00 0.04 0.03 -0.55 8.40 7.92 1nhnA28 ASP 34 HA -0.00 0.27 0.87 -0.75 4.63 5.01 1nhnA28 ASP 34 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1nhnA28 ASP 34 HB3 -0.02 0.01 0.17 -0.04 2.70 2.82 1nhnA28 VAL 35 H -0.00 0.55 0.31 -0.55 8.24 8.55 1nhnA28 VAL 35 HA -0.01 0.12 0.46 -0.75 4.13 3.95 1nhnA28 VAL 35 HB 0.02 0.21 0.20 -0.04 2.12 2.51 1nhnA28 VAL 35 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1nhnA28 VAL 35 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 1nhnA28 ALA 36 H 0.01 -0.05 -0.56 -0.55 8.40 7.25 1nhnA28 ALA 36 HA 0.04 0.10 0.39 -0.75 4.34 4.11 1nhnA28 ALA 36 HB3 0.01 0.01 -0.21 -0.04 1.41 1.18 1nhnA28 LYS 37 H 0.02 0.09 -0.53 -0.55 8.42 7.45 1nhnA28 LYS 37 HA 0.05 0.08 0.39 -0.75 4.32 4.08 1nhnA28 LYS 37 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1nhnA28 LYS 37 HB3 0.02 0.19 0.19 -0.04 1.79 2.15 1nhnA28 LYS 37 HG2 0.01 0.09 0.18 -0.04 1.46 1.70 1nhnA28 LYS 37 HG3 0.02 -0.01 -0.24 -0.04 1.46 1.20 1nhnA28 LYS 37 HD2 0.00 0.03 0.07 -0.04 1.69 1.76 1nhnA28 LYS 37 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1nhnA28 LYS 37 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1nhnA28 LYS 37 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1nhnA28 LYS 38 H 0.04 0.34 -0.61 -0.55 8.42 7.64 1nhnA28 LYS 38 HA 0.06 0.06 0.44 -0.75 4.32 4.13 1nhnA28 LYS 38 HB2 0.02 0.04 0.20 -0.04 1.87 2.09 1nhnA28 LYS 38 HB3 0.05 -0.02 0.00 -0.04 1.79 1.79 1nhnA28 LYS 38 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.43 1nhnA28 LYS 38 HG3 -0.06 -0.04 -0.03 -0.04 1.46 1.30 1nhnA28 LYS 38 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1nhnA28 LYS 38 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1nhnA28 LYS 38 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 1nhnA28 LYS 38 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1nhnA28 LEU 39 H 0.08 0.62 -0.01 -0.55 8.37 8.51 1nhnA28 LEU 39 HA 0.26 -0.02 0.33 -0.75 4.35 4.17 1nhnA28 LEU 39 HB2 0.11 0.06 0.13 -0.04 1.64 1.90 1nhnA28 LEU 39 HB3 -0.19 -0.03 -0.05 -0.04 1.64 1.33 1nhnA28 LEU 39 HG -0.04 0.10 0.14 -0.04 1.64 1.80 1nhnA28 LEU 39 HD13 -0.16 -0.03 0.02 -0.04 0.93 0.72 1nhnA28 LEU 39 HD23 -0.69 -0.02 -0.04 -0.04 0.89 0.09 1nhnA28 GLY 40 H 0.25 0.48 -0.38 -0.55 8.43 8.23 1nhnA28 GLY 40 HA2 0.27 -0.06 0.28 -0.51 4.01 3.99 1nhnA28 GLY 40 HA3 0.15 0.09 0.21 -0.51 4.01 3.95 1nhnA28 GLU 41 H 0.20 0.41 -0.67 -0.55 8.60 7.99 1nhnA28 GLU 41 HA 0.14 0.09 0.89 -0.75 4.29 4.66 1nhnA28 GLU 41 HB2 0.09 0.10 0.17 -0.04 2.09 2.41 1nhnA28 GLU 41 HB3 0.06 -0.07 0.01 -0.04 1.99 1.96 1nhnA28 GLU 41 HG2 0.06 -0.01 -0.08 -0.04 2.34 2.27 1nhnA28 GLU 41 HG3 0.07 0.14 -0.06 -0.04 2.34 2.44 1nhnA28 MET 42 H 0.17 0.73 0.20 -0.55 8.47 9.02 1nhnA28 MET 42 HA 0.04 0.05 0.29 -0.75 4.52 4.15 1nhnA28 MET 42 HB2 0.36 -0.01 0.05 -0.04 2.15 2.51 1nhnA28 MET 42 HB3 0.20 -0.03 -0.09 -0.04 2.03 2.07 1nhnA28 MET 42 HG2 0.09 0.01 0.03 -0.04 2.63 2.72 1nhnA28 MET 42 HG3 0.13 0.16 -0.06 -0.04 2.56 2.75 1nhnA28 MET 42 HE3 0.14 -0.04 -0.22 -0.04 2.10 1.94 1nhnA28 TRP 43 H 0.20 0.50 -0.48 -0.55 7.97 7.63 1nhnA28 TRP 43 HA -1.07 -0.04 0.33 -0.75 4.62 3.08 1nhnA28 TRP 43 HB2 -0.81 -0.03 0.01 -0.04 3.23 2.35 1nhnA28 TRP 43 HB3 0.21 0.14 -0.03 -0.04 3.23 3.50 1nhnA28 TRP 43 HD1 0.11 0.08 -0.16 -0.04 7.22 7.21 1nhnA28 TRP 43 HE1 0.03 0.05 -0.04 -0.04 10.20 10.20 1nhnA28 TRP 43 HE3 -1.55 0.05 -0.01 -0.04 7.59 6.03 1nhnA28 TRP 43 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 1nhnA28 TRP 43 HZ3 -0.80 0.02 -0.03 -0.04 7.13 6.27 1nhnA28 TRP 43 HH2 0.11 -0.01 0.01 -0.04 7.19 7.26 1nhnA28 ASN 44 H 0.09 0.57 -0.08 -0.55 8.53 8.56 1nhnA28 ASN 44 HA -0.28 0.02 0.55 -0.75 4.76 4.30 1nhnA28 ASN 44 HB2 0.01 0.08 0.12 -0.04 2.88 3.05 1nhnA28 ASN 44 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 1nhnA28 ASN 44 HD21 0.11 0.02 0.22 -0.04 7.03 7.34 1nhnA28 ASN 44 HD22 0.15 0.06 0.15 -0.04 7.74 8.07 1nhnA28 ASN 45 H -0.08 0.33 -0.24 -0.55 8.53 7.99 1nhnA28 ASN 45 HA -0.09 0.08 0.56 -0.75 4.76 4.55 1nhnA28 ASN 45 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.86 1nhnA28 ASN 45 HB3 -0.03 -0.02 0.14 -0.04 2.79 2.84 1nhnA28 ASN 45 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.90 1nhnA28 ASN 45 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.59 1nhnA28 THR 46 H -0.34 0.15 -0.88 -0.55 8.28 6.66 1nhnA28 THR 46 HA -0.17 0.17 0.61 -0.75 4.39 4.25 1nhnA28 THR 46 HB -0.65 0.11 0.10 -0.04 4.32 3.83 1nhnA28 THR 46 HG23 -0.71 -0.05 0.03 -0.04 1.22 0.45 1nhnA28 ALA 47 H -0.17 0.09 0.12 -0.55 8.40 7.90 1nhnA28 ALA 47 HA -0.08 0.33 0.68 -0.75 4.34 4.52 1nhnA28 ALA 47 HB3 -0.05 0.01 0.15 -0.04 1.41 1.49 1nhnA28 ALA 48 H -0.21 0.25 -0.49 -0.55 8.40 7.41 1nhnA28 ALA 48 HA -0.20 0.04 0.28 -0.75 4.34 3.70 1nhnA28 ALA 48 HB3 -0.10 0.08 0.01 -0.04 1.41 1.36 1nhnA28 ASP 49 H -0.11 -0.35 -1.09 -0.55 8.40 6.30 1nhnA28 ASP 49 HA -0.05 0.15 0.74 -0.75 4.63 4.72 1nhnA28 ASP 49 HB2 -0.05 0.09 0.09 -0.04 2.71 2.79 1nhnA28 ASP 49 HB3 -0.04 -0.03 0.07 -0.04 2.70 2.66 1nhnA28 ASP 50 H -0.10 -0.28 -0.10 -0.55 8.40 7.37 1nhnA28 ASP 50 HA -0.10 0.22 0.56 -0.75 4.63 4.56 1nhnA28 ASP 50 HB2 -0.09 -0.20 0.11 -0.04 2.71 2.49 1nhnA28 ASP 50 HB3 0.00 0.07 0.09 -0.04 2.70 2.82 1nhnA28 LYS 51 H -0.11 0.04 -0.36 -0.55 8.42 7.45 1nhnA28 LYS 51 HA 0.36 0.13 0.60 -0.75 4.32 4.66 1nhnA28 LYS 51 HB2 -0.09 0.04 -0.03 -0.04 1.87 1.75 1nhnA28 LYS 51 HB3 0.11 0.04 -0.02 -0.04 1.79 1.88 1nhnA28 LYS 51 HG2 -1.39 0.02 -0.05 -0.04 1.46 0.00 1nhnA28 LYS 51 HG3 -0.55 -0.15 -0.02 -0.04 1.46 0.70 1nhnA28 LYS 51 HD2 -0.33 -0.03 -0.01 -0.04 1.69 1.28 1nhnA28 LYS 51 HD3 -1.63 0.27 0.04 -0.04 1.68 0.31 1nhnA28 LYS 51 HE2 -0.34 -0.04 0.05 -0.04 2.99 2.62 1nhnA28 LYS 51 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.79 1nhnA28 GLN 52 H -0.01 -0.01 -0.31 -0.55 8.47 7.60 1nhnA28 GLN 52 HA 0.06 0.02 0.29 -0.75 4.36 3.97 1nhnA28 GLN 52 HB2 -0.01 0.29 0.09 -0.04 2.15 2.47 1nhnA28 GLN 52 HB3 0.00 0.02 -0.02 -0.04 2.02 1.98 1nhnA28 GLN 52 HG2 -0.01 0.07 0.06 -0.04 2.40 2.48 1nhnA28 GLN 52 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 1nhnA28 GLN 52 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 1nhnA28 GLN 52 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 1nhnA28 PRO 53 HA -0.01 0.08 0.45 -0.51 4.44 4.45 1nhnA28 PRO 53 HB2 -0.17 0.04 -0.02 -0.04 2.28 2.08 1nhnA28 PRO 53 HB3 -0.08 0.06 0.07 -0.04 2.02 2.03 1nhnA28 PRO 53 HG2 -0.33 0.13 -0.00 -0.04 2.03 1.78 1nhnA28 PRO 53 HG3 -0.16 0.05 0.07 -0.04 2.03 1.95 1nhnA28 PRO 53 HD2 -0.04 -0.16 -0.49 -0.04 3.68 2.94 1nhnA28 PRO 53 HD3 -0.05 0.22 0.09 -0.04 3.65 3.87 1nhnA28 TYR 54 H -0.11 0.29 -0.18 -0.55 8.29 7.74 1nhnA28 TYR 54 HA 0.12 -0.01 0.36 -0.75 4.56 4.29 1nhnA28 TYR 54 HB2 0.37 0.17 0.23 -0.04 3.06 3.79 1nhnA28 TYR 54 HB3 0.22 -0.14 0.11 -0.04 2.98 3.13 1nhnA28 TYR 54 HD2 0.28 -0.05 0.10 -0.04 7.15 7.44 1nhnA28 TYR 54 HE2 0.21 -0.02 -0.07 -0.04 6.85 6.93 1nhnA28 GLU 55 H 0.26 0.74 -0.25 -0.55 8.60 8.80 1nhnA28 GLU 55 HA 0.15 -0.08 0.39 -0.75 4.29 3.99 1nhnA28 GLU 55 HB2 0.10 0.20 0.16 -0.04 2.09 2.52 1nhnA28 GLU 55 HB3 0.10 -0.02 -0.02 -0.04 1.99 2.00 1nhnA28 GLU 55 HG2 0.28 -0.04 -0.03 -0.04 2.34 2.52 1nhnA28 GLU 55 HG3 0.15 -0.07 -0.31 -0.04 2.34 2.07 1nhnA28 LYS 56 H 0.08 0.59 0.04 -0.55 8.42 8.58 1nhnA28 LYS 56 HA 0.05 -0.03 0.37 -0.75 4.32 3.95 1nhnA28 LYS 56 HB2 0.04 0.13 0.18 -0.04 1.87 2.17 1nhnA28 LYS 56 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1nhnA28 LYS 56 HG2 0.03 -0.04 0.07 -0.04 1.46 1.47 1nhnA28 LYS 56 HG3 0.04 0.13 0.13 -0.04 1.46 1.71 1nhnA28 LYS 56 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1nhnA28 LYS 56 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1nhnA28 LYS 56 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1nhnA28 LYS 56 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1nhnA28 LYS 57 H 0.09 0.43 -0.59 -0.55 8.42 7.79 1nhnA28 LYS 57 HA 0.05 0.06 0.59 -0.75 4.32 4.27 1nhnA28 LYS 57 HB2 0.07 -0.00 0.05 -0.04 1.87 1.95 1nhnA28 LYS 57 HB3 0.13 0.10 0.20 -0.04 1.79 2.18 1nhnA28 LYS 57 HG2 0.07 -0.03 -0.18 -0.04 1.46 1.28 1nhnA28 LYS 57 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 1nhnA28 LYS 57 HD2 0.13 -0.03 0.00 -0.04 1.69 1.76 1nhnA28 LYS 57 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.70 1nhnA28 LYS 57 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1nhnA28 LYS 57 HE3 0.07 0.00 -0.02 -0.04 2.99 3.00 1nhnA28 ALA 58 H 0.10 0.72 0.25 -0.55 8.40 8.91 1nhnA28 ALA 58 HA 0.00 -0.04 0.42 -0.75 4.34 3.97 1nhnA28 ALA 58 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1nhnA28 ALA 59 H 0.05 0.79 -0.19 -0.55 8.40 8.50 1nhnA28 ALA 59 HA 0.03 -0.01 0.27 -0.75 4.34 3.87 1nhnA28 ALA 59 HB3 0.04 0.04 -0.02 -0.04 1.41 1.42 1nhnA28 LYS 60 H 0.03 0.40 -0.27 -0.55 8.42 8.02 1nhnA28 LYS 60 HA 0.03 -0.02 0.40 -0.75 4.32 3.97 1nhnA28 LYS 60 HB2 0.03 0.14 0.27 -0.04 1.87 2.27 1nhnA28 LYS 60 HB3 0.03 0.09 0.23 -0.04 1.79 2.09 1nhnA28 LYS 60 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.33 1nhnA28 LYS 60 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1nhnA28 LYS 60 HD2 0.02 0.02 0.05 -0.04 1.69 1.75 1nhnA28 LYS 60 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1nhnA28 LYS 60 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1nhnA28 LYS 60 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1nhnA28 LEU 61 H 0.01 0.53 -0.11 -0.55 8.37 8.25 1nhnA28 LEU 61 HA 0.01 0.02 0.49 -0.75 4.35 4.12 1nhnA28 LEU 61 HB2 -0.05 0.09 0.14 -0.04 1.64 1.78 1nhnA28 LEU 61 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.58 1nhnA28 LEU 61 HG 0.01 0.25 0.06 -0.04 1.64 1.91 1nhnA28 LEU 61 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1nhnA28 LEU 61 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1nhnA28 LYS 62 H -0.02 0.80 0.02 -0.55 8.42 8.67 1nhnA28 LYS 62 HA -0.10 -0.00 0.51 -0.75 4.32 3.98 1nhnA28 LYS 62 HB2 -0.11 -0.05 0.18 -0.04 1.87 1.85 1nhnA28 LYS 62 HB3 -0.12 -0.02 0.10 -0.04 1.79 1.71 1nhnA28 LYS 62 HG2 0.00 0.17 0.03 -0.04 1.46 1.62 1nhnA28 LYS 62 HG3 0.04 0.01 -0.26 -0.04 1.46 1.20 1nhnA28 LYS 62 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1nhnA28 LYS 62 HD3 -0.01 -0.06 -0.23 -0.04 1.68 1.34 1nhnA28 LYS 62 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 1nhnA28 LYS 62 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1nhnA28 GLU 63 H 0.06 0.22 -0.80 -0.55 8.60 7.53 1nhnA28 GLU 63 HA 0.08 0.09 0.71 -0.75 4.29 4.41 1nhnA28 GLU 63 HB2 0.04 0.11 0.05 -0.04 2.09 2.25 1nhnA28 GLU 63 HB3 0.04 0.20 0.29 -0.04 1.99 2.48 1nhnA28 GLU 63 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.11 1nhnA28 GLU 63 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.29 1nhnA28 LYS 64 H 0.05 0.50 0.16 -0.55 8.42 8.58 1nhnA28 LYS 64 HA 0.03 0.03 0.39 -0.75 4.32 4.01 1nhnA28 LYS 64 HB2 0.03 -0.02 0.06 -0.04 1.87 1.91 1nhnA28 LYS 64 HB3 0.03 0.02 0.18 -0.04 1.79 1.98 1nhnA28 LYS 64 HG2 0.05 0.20 0.35 -0.04 1.46 2.01 1nhnA28 LYS 64 HG3 0.07 0.04 0.16 -0.04 1.46 1.69 1nhnA28 LYS 64 HD2 0.02 -0.02 0.06 -0.04 1.69 1.72 1nhnA28 LYS 64 HD3 0.02 -0.04 0.10 -0.04 1.68 1.72 1nhnA28 LYS 64 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 1nhnA28 LYS 64 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1nhnA28 TYR 65 H 0.16 0.31 -0.40 -0.55 8.29 7.82 1nhnA28 TYR 65 HA -0.01 0.01 0.40 -0.75 4.56 4.21 1nhnA28 TYR 65 HB2 -0.03 0.07 0.08 -0.04 3.06 3.14 1nhnA28 TYR 65 HB3 -0.02 0.04 0.10 -0.04 2.98 3.07 1nhnA28 TYR 65 HD2 -0.03 0.18 -0.08 -0.04 7.15 7.18 1nhnA28 TYR 65 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.71 1nhnA28 GLU 66 H 0.25 0.36 -0.28 -0.55 8.60 8.37 1nhnA28 GLU 66 HA -0.33 -0.04 0.36 -0.75 4.29 3.52 1nhnA28 GLU 66 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 1nhnA28 GLU 66 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 1nhnA28 GLU 66 HG2 0.28 -0.06 0.20 -0.04 2.34 2.72 1nhnA28 GLU 66 HG3 0.13 0.15 0.33 -0.04 2.34 2.90 1nhnA28 LYS 67 H -0.04 0.37 -0.74 -0.55 8.42 7.45 1nhnA28 LYS 67 HA -0.04 0.06 0.56 -0.75 4.32 4.14 1nhnA28 LYS 67 HB2 -0.02 0.10 0.18 -0.04 1.87 2.10 1nhnA28 LYS 67 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.74 1nhnA28 LYS 67 HG2 0.01 0.24 0.05 -0.04 1.46 1.71 1nhnA28 LYS 67 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 1nhnA28 LYS 67 HD2 -0.01 -0.11 -0.24 -0.04 1.69 1.28 1nhnA28 LYS 67 HD3 0.01 0.00 -0.06 -0.04 1.68 1.58 1nhnA28 LYS 67 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1nhnA28 LYS 67 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1nhnA28 ASP 68 H -0.06 0.55 0.20 -0.55 8.40 8.54 1nhnA28 ASP 68 HA -0.02 0.01 0.42 -0.75 4.63 4.28 1nhnA28 ASP 68 HB2 -0.02 0.05 0.18 -0.04 2.71 2.87 1nhnA28 ASP 68 HB3 -0.07 0.04 0.15 -0.04 2.70 2.77 1nhnA28 ILE 69 H -0.25 0.65 -0.43 -0.55 8.25 7.67 1nhnA28 ILE 69 HA -0.06 0.02 0.50 -0.75 4.18 3.88 1nhnA28 ILE 69 HB -0.69 0.16 -0.04 -0.04 1.89 1.28 1nhnA28 ILE 69 HG12 -0.31 -0.05 -0.04 -0.04 1.49 1.06 1nhnA28 ILE 69 HG13 -0.44 -0.02 -0.07 -0.04 1.21 0.65 1nhnA28 ILE 69 HG23 -0.17 0.04 -0.05 -0.04 0.93 0.71 1nhnA28 ILE 69 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 1nhnA28 ALA 70 H -0.11 0.49 -0.07 -0.55 8.40 8.16 1nhnA28 ALA 70 HA -0.03 -0.03 0.38 -0.75 4.34 3.90 1nhnA28 ALA 70 HB3 -0.04 0.06 0.20 -0.04 1.41 1.60 1nhnA28 ALA 71 H -0.02 0.35 -0.69 -0.55 8.40 7.50 1nhnA28 ALA 71 HA -0.01 0.05 0.52 -0.75 4.34 4.15 1nhnA28 ALA 71 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1nhnA28 TYR 72 H 0.10 0.55 0.10 -0.55 8.29 8.48 1nhnA28 TYR 72 HA -0.02 -0.01 0.40 -0.75 4.56 4.17 1nhnA28 TYR 72 HB2 -0.04 0.02 0.17 -0.04 3.06 3.17 1nhnA28 TYR 72 HB3 -0.05 0.07 0.24 -0.04 2.98 3.20 1nhnA28 TYR 72 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 1nhnA28 TYR 72 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 1nhnA28 ARG 73 H 0.01 0.58 -0.29 -0.55 8.46 8.20 1nhnA28 ARG 73 HA -0.27 0.05 0.58 -0.75 4.34 3.95 1nhnA28 ARG 73 HB2 -0.01 -0.04 0.00 -0.04 1.90 1.81 1nhnA28 ARG 73 HB3 -0.04 0.08 -0.05 -0.04 1.80 1.75 1nhnA28 ARG 73 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.51 1nhnA28 ARG 73 HG3 -0.07 0.01 -0.06 -0.04 1.67 1.52 1nhnA28 ARG 73 HD2 -0.13 0.02 0.02 -0.04 3.22 3.08 1nhnA28 ARG 73 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1nhnA28 ALA 74 H -0.05 0.21 -0.33 -0.55 8.40 7.70 1nhnA28 ALA 74 HA -0.04 -0.06 0.36 -0.75 4.34 3.86 1nhnA28 ALA 74 HB3 -0.03 0.03 0.19 -0.04 1.41 1.56 1nhnA28 LYS 75 H -0.08 0.18 -0.57 -0.55 8.42 7.39 1nhnA28 LYS 75 HA -0.05 -0.02 0.29 -0.75 4.32 3.78 1nhnA28 LYS 75 HB2 -0.14 0.12 0.05 -0.04 1.87 1.86 1nhnA28 LYS 75 HB3 -0.12 0.01 0.10 -0.04 1.79 1.73 1nhnA28 LYS 75 HG2 -0.07 -0.14 -0.15 -0.04 1.46 1.06 1nhnA28 LYS 75 HG3 -0.06 0.15 -0.03 -0.04 1.46 1.48 1nhnA28 LYS 75 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 1nhnA28 LYS 75 HD3 -0.09 -0.00 0.05 -0.04 1.68 1.59 1nhnA28 LYS 75 HE2 -0.14 -0.05 0.04 -0.04 2.99 2.79 1nhnA28 LYS 75 HE3 -0.21 0.09 0.06 -0.04 2.99 2.88 1nhnA28 GLY 76 H -0.07 0.13 0.02 -0.55 8.43 7.96 1nhnA28 GLY 76 HA2 -0.04 -0.05 0.39 -0.51 4.01 3.80 1nhnA28 GLY 76 HA3 -0.03 0.17 0.59 -0.51 4.01 4.23 1nhnA28 LYS 77 H -0.03 0.35 -1.12 -0.55 8.42 7.06 1nhnA28 LYS 77 HA -0.02 0.15 0.74 -0.75 4.32 4.43 1nhnA28 LYS 77 HB2 -0.02 0.00 -0.05 -0.04 1.87 1.77 1nhnA28 LYS 77 HB3 -0.02 0.02 -0.17 -0.04 1.79 1.58 1nhnA28 LYS 77 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.32 1nhnA28 LYS 77 HG3 -0.02 0.08 -0.12 -0.04 1.46 1.35 1nhnA28 LYS 77 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.65 1nhnA28 LYS 77 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1nhnA28 LYS 77 HE2 -0.01 0.06 -0.00 -0.04 2.99 2.99 1nhnA28 LYS 77 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1nhnA28 PRO 78 HA -0.02 0.05 0.39 -0.51 4.44 4.35 1nhnA28 PRO 78 HB2 -0.01 -0.05 0.15 -0.04 2.28 2.33 1nhnA28 PRO 78 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1nhnA28 PRO 78 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1nhnA28 PRO 78 HG3 -0.02 0.04 0.06 -0.04 2.03 2.08 1nhnA28 PRO 78 HD2 -0.02 0.14 0.25 -0.04 3.68 4.01 1nhnA28 PRO 78 HD3 -0.02 0.31 0.22 -0.04 3.65 4.12 1nhnA28 ASP 79 H -0.01 0.29 0.04 -0.55 8.40 8.17 1nhnA28 ASP 79 HA -0.01 0.18 0.53 -0.75 4.63 4.58 1nhnA28 ASP 79 HB2 -0.01 0.11 -0.07 -0.04 2.71 2.70 1nhnA28 ASP 79 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.65 1nhnA28 ALA 80 H -0.01 0.19 -0.01 -0.55 8.40 8.02 1nhnA28 ALA 80 HA -0.01 0.22 0.77 -0.75 4.34 4.58 1nhnA28 ALA 80 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1nhnA28 ALA 81 H -0.01 0.18 -0.48 -0.55 8.40 7.54 1nhnA28 ALA 81 HA -0.00 0.06 0.09 -0.75 4.34 3.74 1nhnA28 ALA 81 HB3 -0.00 0.04 0.16 -0.04 1.41 1.56