============================================================================= 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 2.602 16.051 -3.328 -99.200 -91.000 PHE 11 1.000 3.328 10.504 2.718 -99.200 -91.000 PHE 13 1.000 4.306 20.848 -0.696 -99.200 -91.000 TYR 17 0.840 2.578 24.278 2.771 -99.200 -91.000 HIS 25 0.900 -7.986 26.328 0.859 -99.200 -91.000 TRP 41 1.040 6.736 17.851 -5.054 -99.200 -91.000 TRP6 41 1.020 8.083 18.146 -3.184 -99.200 -91.000 TYR 52 0.840 10.402 19.380 1.815 -99.200 -91.000 TYR 63 0.840 9.830 -0.557 -1.314 -99.200 -91.000 TYR 70 0.840 8.718 -10.021 4.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhnA12 ASN 3 H -0.15 0.09 0.06 -0.55 8.53 7.98 1nhnA12 ASN 3 HA -0.45 -0.04 0.14 -0.75 4.76 3.66 1nhnA12 ASN 3 HB2 -0.65 -0.06 0.03 -0.04 2.88 2.17 1nhnA12 ASN 3 HB3 -0.23 -0.01 0.03 -0.04 2.79 2.54 1nhnA12 ASN 3 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.89 1nhnA12 ASN 3 HD22 -0.06 -0.01 -0.04 -0.04 7.74 7.59 1nhnA12 ALA 4 H -1.16 0.08 0.04 -0.55 8.40 6.81 1nhnA12 ALA 4 HA -0.08 0.00 0.32 -0.75 4.34 3.82 1nhnA12 ALA 4 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 1nhnA12 PRO 5 HA -0.26 0.07 0.34 -0.51 4.44 4.08 1nhnA12 PRO 5 HB2 -0.73 -0.04 -0.05 -0.04 2.28 1.42 1nhnA12 PRO 5 HB3 -0.46 -0.00 0.02 -0.04 2.02 1.54 1nhnA12 PRO 5 HG2 -0.01 -0.01 -0.05 -0.04 2.03 1.92 1nhnA12 PRO 5 HG3 -0.14 0.10 -0.08 -0.04 2.03 1.87 1nhnA12 PRO 5 HD2 0.04 0.04 -0.01 -0.04 3.68 3.71 1nhnA12 PRO 5 HD3 -0.17 -0.00 -0.53 -0.04 3.65 2.90 1nhnA12 LYS 6 H -0.34 0.13 0.03 -0.55 8.42 7.68 1nhnA12 LYS 6 HA -0.14 0.13 0.83 -0.75 4.32 4.39 1nhnA12 LYS 6 HB2 -0.06 -0.00 0.05 -0.04 1.87 1.81 1nhnA12 LYS 6 HB3 -0.07 0.10 -0.02 -0.04 1.79 1.75 1nhnA12 LYS 6 HG2 -0.13 0.05 0.02 -0.04 1.46 1.36 1nhnA12 LYS 6 HG3 -0.14 -0.02 0.13 -0.04 1.46 1.38 1nhnA12 LYS 6 HD2 -0.07 -0.03 0.00 -0.04 1.69 1.56 1nhnA12 LYS 6 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.59 1nhnA12 LYS 6 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1nhnA12 LYS 6 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1nhnA12 ARG 7 H -0.15 0.13 -0.02 -0.55 8.46 7.86 1nhnA12 ARG 7 HA 0.18 0.00 0.34 -0.75 4.34 4.11 1nhnA12 ARG 7 HB2 0.02 0.03 -0.04 -0.04 1.90 1.88 1nhnA12 ARG 7 HB3 0.07 0.02 0.08 -0.04 1.80 1.93 1nhnA12 ARG 7 HG2 0.22 0.02 0.06 -0.04 1.67 1.93 1nhnA12 ARG 7 HG3 0.13 -0.05 0.00 -0.04 1.67 1.71 1nhnA12 ARG 7 HD2 0.07 -0.00 0.00 -0.04 3.22 3.25 1nhnA12 ARG 7 HD3 0.08 0.00 -0.00 -0.04 3.22 3.25 1nhnA12 PRO 8 HA -0.23 0.09 0.28 -0.51 4.44 4.07 1nhnA12 PRO 8 HB2 -0.09 0.02 0.01 -0.04 2.28 2.18 1nhnA12 PRO 8 HB3 -0.17 -0.00 0.10 -0.04 2.02 1.90 1nhnA12 PRO 8 HG2 -0.08 0.08 -0.13 -0.04 2.03 1.85 1nhnA12 PRO 8 HG3 -0.30 -0.00 -0.08 -0.04 2.03 1.61 1nhnA12 PRO 8 HD2 0.11 0.11 0.05 -0.04 3.68 3.90 1nhnA12 PRO 8 HD3 -0.41 0.01 -0.00 -0.04 3.65 3.21 1nhnA12 PRO 9 HA -0.26 -0.01 0.46 -0.51 4.44 4.12 1nhnA12 PRO 9 HB2 -0.09 0.04 0.08 -0.04 2.28 2.27 1nhnA12 PRO 9 HB3 -0.05 -0.17 0.10 -0.04 2.02 1.86 1nhnA12 PRO 9 HG2 -0.27 0.08 0.07 -0.04 2.03 1.86 1nhnA12 PRO 9 HG3 -0.98 0.06 0.09 -0.04 2.03 1.15 1nhnA12 PRO 9 HD2 -0.22 0.11 0.20 -0.04 3.68 3.73 1nhnA12 PRO 9 HD3 -0.45 0.19 0.17 -0.04 3.65 3.51 1nhnA12 SER 10 H 0.09 -0.06 0.17 -0.55 8.46 8.10 1nhnA12 SER 10 HA 0.06 0.32 0.76 -0.75 4.49 4.87 1nhnA12 SER 10 HB2 0.06 0.26 -0.09 -0.04 3.95 4.14 1nhnA12 SER 10 HB3 0.08 -0.08 0.10 -0.04 3.93 3.99 1nhnA12 ALA 11 H 0.05 0.12 -0.06 -0.55 8.40 7.96 1nhnA12 ALA 11 HA 0.21 0.07 0.21 -0.75 4.34 4.07 1nhnA12 ALA 11 HB3 0.42 0.07 0.11 -0.04 1.41 1.97 1nhnA12 PHE 12 H -0.26 0.53 -0.84 -0.55 8.34 7.22 1nhnA12 PHE 12 HA -2.31 0.13 0.41 -0.75 4.62 2.10 1nhnA12 PHE 12 HB2 -1.52 0.10 0.02 -0.04 3.15 1.71 1nhnA12 PHE 12 HB3 -0.47 0.03 -0.04 -0.04 3.06 2.54 1nhnA12 PHE 12 HD2 -0.47 -0.01 -0.04 -0.04 7.28 6.72 1nhnA12 PHE 12 HE2 0.11 0.03 -0.17 -0.04 7.38 7.31 1nhnA12 PHE 12 HZ 0.06 -0.02 -0.30 -0.04 7.32 7.02 1nhnA12 PHE 13 H -0.10 -0.10 -0.35 -0.55 8.34 7.23 1nhnA12 PHE 13 HA -0.40 0.21 0.45 -0.75 4.62 4.12 1nhnA12 PHE 13 HB2 -0.14 -0.09 0.17 -0.04 3.15 3.05 1nhnA12 PHE 13 HB3 -0.13 -0.04 0.12 -0.04 3.06 2.97 1nhnA12 PHE 13 HD2 -0.12 0.01 -0.15 -0.04 7.28 6.98 1nhnA12 PHE 13 HE2 -0.08 0.05 -0.02 -0.04 7.38 7.30 1nhnA12 PHE 13 HZ -0.07 0.05 -0.00 -0.04 7.32 7.25 1nhnA12 LEU 14 H 0.02 -0.01 -0.20 -0.55 8.37 7.63 1nhnA12 LEU 14 HA -0.00 0.10 0.37 -0.75 4.35 4.06 1nhnA12 LEU 14 HB2 -0.12 0.07 0.17 -0.04 1.64 1.71 1nhnA12 LEU 14 HB3 -0.35 0.09 0.05 -0.04 1.64 1.38 1nhnA12 LEU 14 HG 0.00 0.08 0.13 -0.04 1.64 1.82 1nhnA12 LEU 14 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1nhnA12 LEU 14 HD23 0.11 -0.04 0.11 -0.04 0.89 1.02 1nhnA12 PHE 15 H 0.05 0.21 -0.22 -0.55 8.34 7.83 1nhnA12 PHE 15 HA 0.19 0.05 0.31 -0.75 4.62 4.41 1nhnA12 PHE 15 HB2 0.77 0.02 0.09 -0.04 3.15 4.00 1nhnA12 PHE 15 HB3 -0.15 0.06 0.06 -0.04 3.06 2.98 1nhnA12 PHE 15 HD2 0.39 0.04 -0.17 -0.04 7.28 7.50 1nhnA12 PHE 15 HE2 0.16 -0.02 -0.08 -0.04 7.38 7.40 1nhnA12 PHE 15 HZ -0.12 0.01 -0.14 -0.04 7.32 7.03 1nhnA12 CYS 16 H -0.26 0.29 -0.45 -0.55 8.50 7.54 1nhnA12 CYS 16 HA -0.19 -0.03 0.36 -0.75 4.58 3.97 1nhnA12 CYS 16 HB2 -0.79 0.09 0.28 -0.04 2.97 2.52 1nhnA12 CYS 16 HB3 -0.58 -0.02 -0.00 -0.04 2.97 2.32 1nhnA12 SER 17 H -0.35 0.50 -0.11 -0.55 8.46 7.95 1nhnA12 SER 17 HA -0.19 -0.00 0.37 -0.75 4.49 3.90 1nhnA12 SER 17 HB2 -0.11 0.06 0.20 -0.04 3.95 4.06 1nhnA12 SER 17 HB3 -0.09 -0.01 0.05 -0.04 3.93 3.84 1nhnA12 GLU 18 H -0.13 0.35 -0.05 -0.55 8.60 8.22 1nhnA12 GLU 18 HA -0.13 -0.01 0.34 -0.75 4.29 3.73 1nhnA12 GLU 18 HB2 -0.07 0.17 0.10 -0.04 2.09 2.24 1nhnA12 GLU 18 HB3 -0.14 -0.04 0.01 -0.04 1.99 1.77 1nhnA12 GLU 18 HG2 -0.12 0.19 0.14 -0.04 2.34 2.51 1nhnA12 GLU 18 HG3 -0.10 -0.10 -0.07 -0.04 2.34 2.03 1nhnA12 TYR 19 H -0.09 0.36 -0.42 -0.55 8.29 7.60 1nhnA12 TYR 19 HA -0.12 0.09 0.84 -0.75 4.56 4.61 1nhnA12 TYR 19 HB2 -0.43 0.15 0.11 -0.04 3.06 2.85 1nhnA12 TYR 19 HB3 -0.12 -0.09 -0.05 -0.04 2.98 2.68 1nhnA12 TYR 19 HD2 -0.32 0.02 -0.03 -0.04 7.15 6.78 1nhnA12 TYR 19 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1nhnA12 ARG 20 H -0.05 0.71 0.21 -0.55 8.46 8.78 1nhnA12 ARG 20 HA 0.02 -0.09 0.39 -0.75 4.34 3.90 1nhnA12 ARG 20 HB2 -0.09 0.26 0.25 -0.04 1.90 2.28 1nhnA12 ARG 20 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 1nhnA12 ARG 20 HG2 -0.04 -0.14 0.02 -0.04 1.67 1.47 1nhnA12 ARG 20 HG3 -0.12 0.09 0.01 -0.04 1.67 1.62 1nhnA12 ARG 20 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1nhnA12 ARG 20 HD3 -0.12 -0.03 -0.02 -0.04 3.22 3.01 1nhnA12 PRO 21 HA -0.02 0.04 0.28 -0.51 4.44 4.23 1nhnA12 PRO 21 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 1nhnA12 PRO 21 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.99 1nhnA12 PRO 21 HG2 -0.07 0.07 -0.11 -0.04 2.03 1.88 1nhnA12 PRO 21 HG3 -0.06 0.02 -0.03 -0.04 2.03 1.92 1nhnA12 PRO 21 HD2 -0.07 0.14 -0.56 -0.04 3.68 3.15 1nhnA12 PRO 21 HD3 -0.07 0.09 0.10 -0.04 3.65 3.74 1nhnA12 LYS 22 H -0.03 0.64 -0.27 -0.55 8.42 8.20 1nhnA12 LYS 22 HA -0.05 0.14 0.67 -0.75 4.32 4.32 1nhnA12 LYS 22 HB2 -0.14 0.15 0.25 -0.04 1.87 2.09 1nhnA12 LYS 22 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.69 1nhnA12 LYS 22 HG2 -0.16 -0.01 0.04 -0.04 1.46 1.29 1nhnA12 LYS 22 HG3 -0.08 -0.02 0.06 -0.04 1.46 1.38 1nhnA12 LYS 22 HD2 -0.10 -0.03 -0.00 -0.04 1.69 1.53 1nhnA12 LYS 22 HD3 -0.08 -0.03 -0.13 -0.04 1.68 1.40 1nhnA12 LYS 22 HE2 -0.19 0.14 0.12 -0.04 2.99 3.02 1nhnA12 LYS 22 HE3 -0.22 -0.04 0.08 -0.04 2.99 2.77 1nhnA12 ILE 23 H 0.07 0.51 0.10 -0.55 8.25 8.38 1nhnA12 ILE 23 HA 0.06 0.11 0.48 -0.75 4.18 4.07 1nhnA12 ILE 23 HB 0.31 -0.03 0.01 -0.04 1.89 2.14 1nhnA12 ILE 23 HG12 0.19 0.12 -0.05 -0.04 1.49 1.71 1nhnA12 ILE 23 HG13 0.11 0.16 0.09 -0.04 1.21 1.52 1nhnA12 ILE 23 HG23 0.23 0.00 0.01 -0.04 0.93 1.13 1nhnA12 ILE 23 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.89 1nhnA12 LYS 24 H 0.06 0.54 -0.05 -0.55 8.42 8.41 1nhnA12 LYS 24 HA 0.10 0.06 0.35 -0.75 4.32 4.08 1nhnA12 LYS 24 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 1nhnA12 LYS 24 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1nhnA12 LYS 24 HG2 0.02 0.04 -0.19 -0.04 1.46 1.29 1nhnA12 LYS 24 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1nhnA12 LYS 24 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.60 1nhnA12 LYS 24 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.56 1nhnA12 LYS 24 HE2 0.00 -0.09 -0.09 -0.04 2.99 2.78 1nhnA12 LYS 24 HE3 -0.01 0.03 -0.23 -0.04 2.99 2.74 1nhnA12 GLY 25 H -0.01 0.12 -0.88 -0.55 8.43 7.11 1nhnA12 GLY 25 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 1nhnA12 GLY 25 HA3 -0.04 0.10 0.28 -0.51 4.01 3.83 1nhnA12 GLU 26 H -0.14 0.25 -0.57 -0.55 8.60 7.60 1nhnA12 GLU 26 HA -0.16 0.09 0.68 -0.75 4.29 4.15 1nhnA12 GLU 26 HB2 -0.63 0.07 0.14 -0.04 2.09 1.63 1nhnA12 GLU 26 HB3 -0.40 -0.08 0.10 -0.04 1.99 1.57 1nhnA12 GLU 26 HG2 -0.11 0.20 0.01 -0.04 2.34 2.39 1nhnA12 GLU 26 HG3 -0.10 -0.09 0.00 -0.04 2.34 2.11 1nhnA12 HIS 27 H -0.12 0.23 -0.33 -0.55 8.41 7.65 1nhnA12 HIS 27 HA 0.01 0.11 0.75 -0.75 4.63 4.75 1nhnA12 HIS 27 HB2 0.02 -0.01 0.04 -0.04 3.26 3.27 1nhnA12 HIS 27 HB3 0.02 -0.19 0.13 -0.04 3.20 3.11 1nhnA12 HIS 27 HD2 0.02 0.05 -0.03 -0.04 6.97 6.96 1nhnA12 HIS 27 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 1nhnA12 PRO 28 HA 0.03 0.14 0.73 -0.51 4.44 4.83 1nhnA12 PRO 28 HB2 0.01 -0.03 0.18 -0.04 2.28 2.40 1nhnA12 PRO 28 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1nhnA12 PRO 28 HG2 0.01 -0.03 -0.08 -0.04 2.03 1.90 1nhnA12 PRO 28 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.03 1nhnA12 PRO 28 HD2 0.01 0.18 -0.30 -0.04 3.68 3.53 1nhnA12 PRO 28 HD3 -0.03 0.19 -0.66 -0.04 3.65 3.10 1nhnA12 GLY 29 H 0.07 -0.06 -0.87 -0.55 8.43 7.03 1nhnA12 GLY 29 HA2 0.03 0.19 0.77 -0.51 4.01 4.49 1nhnA12 GLY 29 HA3 0.05 0.00 0.22 -0.51 4.01 3.77 1nhnA12 LEU 30 H 0.06 -0.01 0.01 -0.55 8.37 7.88 1nhnA12 LEU 30 HA 0.02 0.22 0.81 -0.75 4.35 4.64 1nhnA12 LEU 30 HB2 0.00 -0.32 0.26 -0.04 1.64 1.54 1nhnA12 LEU 30 HB3 -0.01 0.08 0.04 -0.04 1.64 1.71 1nhnA12 LEU 30 HG 0.06 -0.05 0.10 -0.04 1.64 1.71 1nhnA12 LEU 30 HD13 0.07 0.05 -0.03 -0.04 0.93 0.98 1nhnA12 LEU 30 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.67 1nhnA12 SER 31 H 0.01 0.02 0.24 -0.55 8.46 8.18 1nhnA12 SER 31 HA 0.01 0.37 0.85 -0.75 4.49 4.98 1nhnA12 SER 31 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 1nhnA12 SER 31 HB3 0.01 0.20 0.04 -0.04 3.93 4.14 1nhnA12 ILE 32 H 0.01 0.34 0.18 -0.55 8.25 8.23 1nhnA12 ILE 32 HA 0.01 0.14 0.62 -0.75 4.18 4.19 1nhnA12 ILE 32 HB 0.00 0.07 0.11 -0.04 1.89 2.03 1nhnA12 ILE 32 HG12 -0.01 0.06 0.07 -0.04 1.49 1.56 1nhnA12 ILE 32 HG13 -0.01 -0.03 0.19 -0.04 1.21 1.32 1nhnA12 ILE 32 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 1nhnA12 ILE 32 HD13 -0.01 0.02 0.01 -0.04 0.88 0.85 1nhnA12 GLY 33 H 0.01 -0.16 -0.80 -0.55 8.43 6.94 1nhnA12 GLY 33 HA2 0.02 0.26 0.71 -0.51 4.01 4.49 1nhnA12 GLY 33 HA3 0.01 0.12 0.24 -0.51 4.01 3.87 1nhnA12 ASP 34 H 0.01 -0.03 -0.10 -0.55 8.40 7.74 1nhnA12 ASP 34 HA 0.01 0.28 0.84 -0.75 4.63 5.01 1nhnA12 ASP 34 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 1nhnA12 ASP 34 HB3 0.00 -0.10 0.25 -0.04 2.70 2.81 1nhnA12 VAL 35 H 0.02 0.56 0.29 -0.55 8.24 8.55 1nhnA12 VAL 35 HA 0.01 0.15 0.53 -0.75 4.13 4.06 1nhnA12 VAL 35 HB 0.04 0.14 0.21 -0.04 2.12 2.47 1nhnA12 VAL 35 HG13 0.03 -0.04 -0.04 -0.04 0.97 0.88 1nhnA12 VAL 35 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 1nhnA12 ALA 36 H 0.03 -0.07 -0.52 -0.55 8.40 7.30 1nhnA12 ALA 36 HA 0.08 0.12 0.42 -0.75 4.34 4.21 1nhnA12 ALA 36 HB3 0.03 0.03 -0.14 -0.04 1.41 1.29 1nhnA12 LYS 37 H 0.05 -0.05 -0.77 -0.55 8.42 7.09 1nhnA12 LYS 37 HA 0.06 0.09 0.39 -0.75 4.32 4.09 1nhnA12 LYS 37 HB2 0.03 0.19 0.21 -0.04 1.87 2.25 1nhnA12 LYS 37 HB3 0.02 -0.03 0.26 -0.04 1.79 2.00 1nhnA12 LYS 37 HG2 0.01 -0.02 0.01 -0.04 1.46 1.43 1nhnA12 LYS 37 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 1nhnA12 LYS 37 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1nhnA12 LYS 37 HD3 0.01 0.01 -0.55 -0.04 1.68 1.12 1nhnA12 LYS 37 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1nhnA12 LYS 37 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1nhnA12 LYS 38 H 0.05 0.37 -0.46 -0.55 8.42 7.82 1nhnA12 LYS 38 HA 0.03 0.06 0.41 -0.75 4.32 4.06 1nhnA12 LYS 38 HB2 -0.00 0.14 0.18 -0.04 1.87 2.14 1nhnA12 LYS 38 HB3 0.06 0.10 0.15 -0.04 1.79 2.06 1nhnA12 LYS 38 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.36 1nhnA12 LYS 38 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 1nhnA12 LYS 38 HD2 -0.14 -0.01 -0.00 -0.04 1.69 1.50 1nhnA12 LYS 38 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1nhnA12 LYS 38 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1nhnA12 LYS 38 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.89 1nhnA12 LEU 39 H 0.16 0.59 -0.14 -0.55 8.37 8.43 1nhnA12 LEU 39 HA 0.41 -0.00 0.37 -0.75 4.35 4.37 1nhnA12 LEU 39 HB2 0.37 0.10 0.15 -0.04 1.64 2.22 1nhnA12 LEU 39 HB3 0.68 -0.04 -0.03 -0.04 1.64 2.21 1nhnA12 LEU 39 HG 0.17 0.10 0.13 -0.04 1.64 2.00 1nhnA12 LEU 39 HD13 0.02 -0.03 0.07 -0.04 0.93 0.94 1nhnA12 LEU 39 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1nhnA12 GLY 40 H 0.27 0.48 -0.49 -0.55 8.43 8.14 1nhnA12 GLY 40 HA2 -0.46 -0.07 0.27 -0.51 4.01 3.24 1nhnA12 GLY 40 HA3 0.00 0.08 0.26 -0.51 4.01 3.84 1nhnA12 GLU 41 H 0.03 0.38 -0.88 -0.55 8.60 7.58 1nhnA12 GLU 41 HA -0.07 0.10 0.83 -0.75 4.29 4.39 1nhnA12 GLU 41 HB2 0.00 0.10 0.21 -0.04 2.09 2.36 1nhnA12 GLU 41 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.87 1nhnA12 GLU 41 HG2 -0.02 0.14 -0.07 -0.04 2.34 2.36 1nhnA12 GLU 41 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1nhnA12 MET 42 H 0.05 0.61 0.19 -0.55 8.47 8.78 1nhnA12 MET 42 HA 0.00 0.04 0.31 -0.75 4.52 4.11 1nhnA12 MET 42 HB2 0.31 0.02 0.18 -0.04 2.15 2.62 1nhnA12 MET 42 HB3 0.22 -0.03 -0.04 -0.04 2.03 2.14 1nhnA12 MET 42 HG2 0.06 -0.01 0.02 -0.04 2.63 2.66 1nhnA12 MET 42 HG3 0.07 0.12 0.09 -0.04 2.56 2.80 1nhnA12 MET 42 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1nhnA12 TRP 43 H -0.02 0.63 -0.35 -0.55 7.97 7.68 1nhnA12 TRP 43 HA -0.85 -0.07 0.28 -0.75 4.62 3.23 1nhnA12 TRP 43 HB2 -0.52 -0.03 -0.01 -0.04 3.23 2.62 1nhnA12 TRP 43 HB3 -0.68 0.16 -0.10 -0.04 3.23 2.57 1nhnA12 TRP 43 HD1 -0.33 0.10 -0.17 -0.04 7.22 6.78 1nhnA12 TRP 43 HE1 -0.04 0.03 -0.06 -0.04 10.20 10.09 1nhnA12 TRP 43 HE3 -1.12 0.04 -0.01 -0.04 7.59 6.47 1nhnA12 TRP 43 HZ2 0.07 0.00 -0.10 -0.04 7.44 7.37 1nhnA12 TRP 43 HZ3 0.38 0.01 -0.00 -0.04 7.13 7.48 1nhnA12 TRP 43 HH2 0.15 -0.04 0.02 -0.04 7.19 7.28 1nhnA12 ASN 44 H -0.17 0.66 -0.20 -0.55 8.53 8.27 1nhnA12 ASN 44 HA -0.44 0.03 0.60 -0.75 4.76 4.20 1nhnA12 ASN 44 HB2 -0.12 0.08 0.12 -0.04 2.88 2.92 1nhnA12 ASN 44 HB3 -0.13 -0.05 0.08 -0.04 2.79 2.65 1nhnA12 ASN 44 HD21 -0.08 0.00 0.22 -0.04 7.03 7.13 1nhnA12 ASN 44 HD22 -0.09 0.11 0.17 -0.04 7.74 7.88 1nhnA12 ASN 45 H -0.17 0.29 -0.16 -0.55 8.53 7.95 1nhnA12 ASN 45 HA -0.13 0.07 0.57 -0.75 4.76 4.51 1nhnA12 ASN 45 HB2 -0.07 -0.00 0.12 -0.04 2.88 2.89 1nhnA12 ASN 45 HB3 -0.07 -0.03 0.15 -0.04 2.79 2.80 1nhnA12 ASN 45 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.85 1nhnA12 ASN 45 HD22 -0.08 0.03 -0.10 -0.04 7.74 7.55 1nhnA12 THR 46 H -0.35 0.14 -0.87 -0.55 8.28 6.65 1nhnA12 THR 46 HA -0.09 0.17 0.57 -0.75 4.39 4.28 1nhnA12 THR 46 HB -0.44 0.08 -0.00 -0.04 4.32 3.93 1nhnA12 THR 46 HG23 -0.74 -0.04 0.03 -0.04 1.22 0.43 1nhnA12 ALA 47 H -0.17 0.07 0.10 -0.55 8.40 7.85 1nhnA12 ALA 47 HA -0.09 0.36 0.78 -0.75 4.34 4.63 1nhnA12 ALA 47 HB3 -0.04 0.02 0.13 -0.04 1.41 1.47 1nhnA12 ALA 48 H -0.23 0.26 -0.25 -0.55 8.40 7.64 1nhnA12 ALA 48 HA -0.24 0.02 0.30 -0.75 4.34 3.67 1nhnA12 ALA 48 HB3 -0.13 0.08 0.03 -0.04 1.41 1.35 1nhnA12 ASP 49 H -0.15 -0.34 -1.02 -0.55 8.40 6.34 1nhnA12 ASP 49 HA -0.07 0.15 0.76 -0.75 4.63 4.72 1nhnA12 ASP 49 HB2 -0.05 0.08 0.09 -0.04 2.71 2.79 1nhnA12 ASP 49 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 1nhnA12 ASP 50 H -0.16 -0.27 -0.08 -0.55 8.40 7.35 1nhnA12 ASP 50 HA -0.12 0.22 0.53 -0.75 4.63 4.51 1nhnA12 ASP 50 HB2 -0.11 -0.12 0.13 -0.04 2.71 2.56 1nhnA12 ASP 50 HB3 -0.21 0.03 -0.01 -0.04 2.70 2.47 1nhnA12 LYS 51 H -0.27 -0.03 -0.32 -0.55 8.42 7.24 1nhnA12 LYS 51 HA -0.33 0.19 0.75 -0.75 4.32 4.18 1nhnA12 LYS 51 HB2 -0.24 0.01 0.01 -0.04 1.87 1.61 1nhnA12 LYS 51 HB3 -0.05 0.02 -0.03 -0.04 1.79 1.68 1nhnA12 LYS 51 HG2 -1.66 0.04 -0.04 -0.04 1.46 -0.24 1nhnA12 LYS 51 HG3 -0.71 -0.17 0.00 -0.04 1.46 0.55 1nhnA12 LYS 51 HD2 -0.72 -0.04 -0.02 -0.04 1.69 0.87 1nhnA12 LYS 51 HD3 -1.73 0.34 0.07 -0.04 1.68 0.32 1nhnA12 LYS 51 HE2 -0.37 0.08 0.04 -0.04 2.99 2.70 1nhnA12 LYS 51 HE3 -0.42 -0.06 0.05 -0.04 2.99 2.52 1nhnA12 GLN 52 H -0.11 -0.04 -0.24 -0.55 8.47 7.53 1nhnA12 GLN 52 HA 0.03 0.01 0.28 -0.75 4.36 3.92 1nhnA12 GLN 52 HB2 -0.01 0.23 0.05 -0.04 2.15 2.38 1nhnA12 GLN 52 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 1nhnA12 GLN 52 HG2 -0.07 -0.21 -0.11 -0.04 2.40 1.97 1nhnA12 GLN 52 HG3 -0.03 0.09 0.09 -0.04 2.39 2.50 1nhnA12 GLN 52 HE21 -0.07 -0.12 -0.06 -0.04 6.97 6.68 1nhnA12 GLN 52 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.65 1nhnA12 PRO 53 HA 0.13 0.08 0.42 -0.51 4.44 4.55 1nhnA12 PRO 53 HB2 0.33 0.04 -0.03 -0.04 2.28 2.58 1nhnA12 PRO 53 HB3 0.15 0.05 0.06 -0.04 2.02 2.24 1nhnA12 PRO 53 HG2 0.05 0.09 -0.17 -0.04 2.03 1.97 1nhnA12 PRO 53 HG3 0.11 0.08 0.02 -0.04 2.03 2.19 1nhnA12 PRO 53 HD2 -0.06 -0.15 -0.67 -0.04 3.68 2.76 1nhnA12 PRO 53 HD3 0.03 0.21 0.04 -0.04 3.65 3.89 1nhnA12 TYR 54 H 0.45 0.27 -0.13 -0.55 8.29 8.33 1nhnA12 TYR 54 HA 0.14 0.00 0.43 -0.75 4.56 4.37 1nhnA12 TYR 54 HB2 0.43 0.07 0.25 -0.04 3.06 3.77 1nhnA12 TYR 54 HB3 0.24 -0.12 0.19 -0.04 2.98 3.25 1nhnA12 TYR 54 HD2 0.38 -0.05 0.09 -0.04 7.15 7.53 1nhnA12 TYR 54 HE2 0.49 -0.05 0.04 -0.04 6.85 7.29 1nhnA12 GLU 55 H 0.28 0.82 -0.15 -0.55 8.60 9.00 1nhnA12 GLU 55 HA 0.21 -0.07 0.36 -0.75 4.29 4.04 1nhnA12 GLU 55 HB2 0.11 0.19 0.08 -0.04 2.09 2.43 1nhnA12 GLU 55 HB3 0.12 0.01 -0.06 -0.04 1.99 2.02 1nhnA12 GLU 55 HG2 0.30 -0.04 -0.11 -0.04 2.34 2.44 1nhnA12 GLU 55 HG3 0.09 -0.10 -0.51 -0.04 2.34 1.78 1nhnA12 LYS 56 H 0.11 0.55 -0.02 -0.55 8.42 8.51 1nhnA12 LYS 56 HA 0.07 -0.00 0.33 -0.75 4.32 3.96 1nhnA12 LYS 56 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 1nhnA12 LYS 56 HB3 0.06 0.02 0.13 -0.04 1.79 1.95 1nhnA12 LYS 56 HG2 0.09 0.22 0.12 -0.04 1.46 1.85 1nhnA12 LYS 56 HG3 0.07 -0.01 -0.25 -0.04 1.46 1.23 1nhnA12 LYS 56 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1nhnA12 LYS 56 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 1nhnA12 LYS 56 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1nhnA12 LYS 56 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1nhnA12 LYS 57 H 0.12 0.22 -0.93 -0.55 8.42 7.27 1nhnA12 LYS 57 HA 0.05 0.09 0.60 -0.75 4.32 4.31 1nhnA12 LYS 57 HB2 0.10 0.20 0.15 -0.04 1.87 2.28 1nhnA12 LYS 57 HB3 0.08 -0.08 0.25 -0.04 1.79 2.01 1nhnA12 LYS 57 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.39 1nhnA12 LYS 57 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 1nhnA12 LYS 57 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 1nhnA12 LYS 57 HD3 0.01 -0.07 0.02 -0.04 1.68 1.61 1nhnA12 LYS 57 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1nhnA12 LYS 57 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1nhnA12 ALA 58 H 0.10 0.62 0.24 -0.55 8.40 8.81 1nhnA12 ALA 58 HA 0.02 0.01 0.36 -0.75 4.34 3.97 1nhnA12 ALA 58 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 1nhnA12 ALA 59 H 0.08 0.68 -0.14 -0.55 8.40 8.48 1nhnA12 ALA 59 HA 0.06 0.01 0.33 -0.75 4.34 3.98 1nhnA12 ALA 59 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.40 1nhnA12 LYS 60 H 0.05 0.31 -0.47 -0.55 8.42 7.75 1nhnA12 LYS 60 HA 0.03 -0.02 0.39 -0.75 4.32 3.96 1nhnA12 LYS 60 HB2 0.03 0.17 0.24 -0.04 1.87 2.27 1nhnA12 LYS 60 HB3 0.03 0.12 0.26 -0.04 1.79 2.16 1nhnA12 LYS 60 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.30 1nhnA12 LYS 60 HG3 0.02 -0.09 0.05 -0.04 1.46 1.40 1nhnA12 LYS 60 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 1nhnA12 LYS 60 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1nhnA12 LYS 60 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1nhnA12 LYS 60 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1nhnA12 LEU 61 H 0.03 0.54 -0.06 -0.55 8.37 8.33 1nhnA12 LEU 61 HA 0.02 -0.02 0.41 -0.75 4.35 4.01 1nhnA12 LEU 61 HB2 -0.01 0.13 0.16 -0.04 1.64 1.88 1nhnA12 LEU 61 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 1nhnA12 LEU 61 HG 0.00 0.29 0.03 -0.04 1.64 1.92 1nhnA12 LEU 61 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.80 1nhnA12 LEU 61 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1nhnA12 LYS 62 H 0.05 0.68 -0.13 -0.55 8.42 8.47 1nhnA12 LYS 62 HA 0.24 -0.04 0.40 -0.75 4.32 4.17 1nhnA12 LYS 62 HB2 0.06 0.13 0.16 -0.04 1.87 2.17 1nhnA12 LYS 62 HB3 0.07 -0.06 -0.02 -0.04 1.79 1.74 1nhnA12 LYS 62 HG2 0.13 -0.08 0.00 -0.04 1.46 1.46 1nhnA12 LYS 62 HG3 0.06 0.13 0.00 -0.04 1.46 1.60 1nhnA12 LYS 62 HD2 0.06 -0.07 -0.10 -0.04 1.69 1.55 1nhnA12 LYS 62 HD3 0.06 -0.06 -0.03 -0.04 1.68 1.62 1nhnA12 LYS 62 HE2 0.05 0.26 -0.15 -0.04 2.99 3.11 1nhnA12 LYS 62 HE3 0.06 -0.10 -0.01 -0.04 2.99 2.90 1nhnA12 GLU 63 H 0.04 0.59 -0.16 -0.55 8.60 8.53 1nhnA12 GLU 63 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 1nhnA12 GLU 63 HB2 0.02 0.19 0.16 -0.04 2.09 2.42 1nhnA12 GLU 63 HB3 0.02 0.09 0.25 -0.04 1.99 2.32 1nhnA12 GLU 63 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.20 1nhnA12 GLU 63 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1nhnA12 LYS 64 H 0.04 0.72 0.02 -0.55 8.42 8.64 1nhnA12 LYS 64 HA 0.03 -0.02 0.36 -0.75 4.32 3.93 1nhnA12 LYS 64 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 1nhnA12 LYS 64 HB3 0.05 0.09 0.17 -0.04 1.79 2.06 1nhnA12 LYS 64 HG2 0.04 -0.05 -0.12 -0.04 1.46 1.29 1nhnA12 LYS 64 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1nhnA12 LYS 64 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1nhnA12 LYS 64 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1nhnA12 LYS 64 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1nhnA12 LYS 64 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1nhnA12 TYR 65 H 0.14 0.63 -0.17 -0.55 8.29 8.34 1nhnA12 TYR 65 HA -0.02 -0.05 0.38 -0.75 4.56 4.12 1nhnA12 TYR 65 HB2 -0.03 -0.04 0.10 -0.04 3.06 3.05 1nhnA12 TYR 65 HB3 -0.02 0.26 0.26 -0.04 2.98 3.45 1nhnA12 TYR 65 HD2 -0.02 -0.04 -0.05 -0.04 7.15 7.00 1nhnA12 TYR 65 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1nhnA12 GLU 66 H -0.20 0.70 0.05 -0.55 8.60 8.59 1nhnA12 GLU 66 HA -0.46 -0.05 0.38 -0.75 4.29 3.41 1nhnA12 GLU 66 HB2 -0.11 0.21 0.15 -0.04 2.09 2.30 1nhnA12 GLU 66 HB3 -0.15 -0.07 0.09 -0.04 1.99 1.81 1nhnA12 GLU 66 HG2 -0.48 -0.04 0.15 -0.04 2.34 1.92 1nhnA12 GLU 66 HG3 -0.13 0.03 0.03 -0.04 2.34 2.23 1nhnA12 LYS 67 H -0.02 0.47 -0.59 -0.55 8.42 7.73 1nhnA12 LYS 67 HA -0.01 0.07 0.77 -0.75 4.32 4.40 1nhnA12 LYS 67 HB2 0.01 0.18 0.21 -0.04 1.87 2.23 1nhnA12 LYS 67 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1nhnA12 LYS 67 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1nhnA12 LYS 67 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1nhnA12 LYS 67 HD2 -0.04 -0.16 -0.25 -0.04 1.69 1.21 1nhnA12 LYS 67 HD3 -0.01 0.26 -0.02 -0.04 1.68 1.87 1nhnA12 LYS 67 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1nhnA12 LYS 67 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1nhnA12 ASP 68 H 0.05 0.73 0.29 -0.55 8.40 8.92 1nhnA12 ASP 68 HA 0.05 0.01 0.43 -0.75 4.63 4.38 1nhnA12 ASP 68 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 1nhnA12 ASP 68 HB3 0.10 0.06 0.12 -0.04 2.70 2.94 1nhnA12 ILE 69 H 0.08 0.66 -0.35 -0.55 8.25 8.09 1nhnA12 ILE 69 HA 0.16 0.04 0.59 -0.75 4.18 4.22 1nhnA12 ILE 69 HB 0.18 0.14 -0.06 -0.04 1.89 2.10 1nhnA12 ILE 69 HG12 0.28 -0.01 -0.01 -0.04 1.49 1.71 1nhnA12 ILE 69 HG13 0.29 0.04 -0.04 -0.04 1.21 1.47 1nhnA12 ILE 69 HG23 -0.04 0.05 -0.06 -0.04 0.93 0.85 1nhnA12 ILE 69 HD13 0.17 -0.03 0.04 -0.04 0.88 1.02 1nhnA12 ALA 70 H 0.02 0.35 -0.17 -0.55 8.40 8.05 1nhnA12 ALA 70 HA 0.02 -0.02 0.45 -0.75 4.34 4.04 1nhnA12 ALA 70 HB3 0.00 0.07 0.21 -0.04 1.41 1.66 1nhnA12 ALA 71 H 0.06 0.39 -0.55 -0.55 8.40 7.75 1nhnA12 ALA 71 HA 0.03 0.04 0.44 -0.75 4.34 4.10 1nhnA12 ALA 71 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1nhnA12 TYR 72 H 0.16 0.34 -0.32 -0.55 8.29 7.92 1nhnA12 TYR 72 HA 0.01 0.11 0.73 -0.75 4.56 4.66 1nhnA12 TYR 72 HB2 0.02 0.09 0.15 -0.04 3.06 3.28 1nhnA12 TYR 72 HB3 0.03 0.02 0.23 -0.04 2.98 3.22 1nhnA12 TYR 72 HD2 0.02 0.06 0.03 -0.04 7.15 7.21 1nhnA12 TYR 72 HE2 0.01 0.04 0.02 -0.04 6.85 6.87 1nhnA12 ARG 73 H 0.12 0.68 0.16 -0.55 8.46 8.87 1nhnA12 ARG 73 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 1nhnA12 ARG 73 HB2 0.07 0.10 0.13 -0.04 1.90 2.16 1nhnA12 ARG 73 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 1nhnA12 ARG 73 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1nhnA12 ARG 73 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.50 1nhnA12 ARG 73 HD2 0.03 -0.03 0.06 -0.04 3.22 3.24 1nhnA12 ARG 73 HD3 0.06 0.01 0.02 -0.04 3.22 3.28 1nhnA12 ALA 74 H -0.01 0.36 -0.21 -0.55 8.40 8.00 1nhnA12 ALA 74 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 1nhnA12 ALA 74 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.41 1nhnA12 LYS 75 H -0.12 0.27 -0.70 -0.55 8.42 7.32 1nhnA12 LYS 75 HA -0.08 -0.02 0.34 -0.75 4.32 3.80 1nhnA12 LYS 75 HB2 -0.24 0.04 0.15 -0.04 1.87 1.78 1nhnA12 LYS 75 HB3 -0.27 0.04 0.19 -0.04 1.79 1.71 1nhnA12 LYS 75 HG2 -0.12 -0.01 -0.27 -0.04 1.46 1.02 1nhnA12 LYS 75 HG3 -0.10 -0.04 -0.03 -0.04 1.46 1.25 1nhnA12 LYS 75 HD2 -0.31 0.00 0.03 -0.04 1.69 1.37 1nhnA12 LYS 75 HD3 -0.11 -0.04 -0.01 -0.04 1.68 1.47 1nhnA12 LYS 75 HE2 -0.09 -0.02 0.02 -0.04 2.99 2.86 1nhnA12 LYS 75 HE3 -0.25 0.08 0.07 -0.04 2.99 2.84 1nhnA12 GLY 76 H -0.10 0.30 0.08 -0.55 8.43 8.16 1nhnA12 GLY 76 HA2 -0.04 0.07 0.67 -0.51 4.01 4.20 1nhnA12 GLY 76 HA3 -0.05 -0.01 0.31 -0.51 4.01 3.75 1nhnA12 LYS 77 H -0.04 0.20 -0.04 -0.55 8.42 7.98 1nhnA12 LYS 77 HA -0.02 -0.04 0.31 -0.75 4.32 3.82 1nhnA12 LYS 77 HB2 -0.02 0.15 0.02 -0.04 1.87 1.97 1nhnA12 LYS 77 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.65 1nhnA12 LYS 77 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1nhnA12 LYS 77 HG3 -0.01 -0.04 -0.14 -0.04 1.46 1.23 1nhnA12 LYS 77 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1nhnA12 LYS 77 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1nhnA12 LYS 77 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1nhnA12 LYS 77 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1nhnA12 PRO 78 HA -0.01 0.08 0.58 -0.51 4.44 4.58 1nhnA12 PRO 78 HB2 -0.01 -0.02 -0.03 -0.04 2.28 2.18 1nhnA12 PRO 78 HB3 -0.01 -0.02 0.05 -0.04 2.02 1.99 1nhnA12 PRO 78 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 1nhnA12 PRO 78 HG3 -0.02 0.04 0.02 -0.04 2.03 2.02 1nhnA12 PRO 78 HD2 -0.03 0.11 -0.61 -0.04 3.68 3.11 1nhnA12 PRO 78 HD3 -0.02 0.06 0.04 -0.04 3.65 3.69 1nhnA12 ASP 79 H -0.02 0.23 -0.18 -0.55 8.40 7.89 1nhnA12 ASP 79 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 1nhnA12 ASP 79 HB2 -0.02 0.19 0.10 -0.04 2.71 2.94 1nhnA12 ASP 79 HB3 -0.01 0.03 0.00 -0.04 2.70 2.67 1nhnA12 ALA 80 H -0.01 0.14 -0.22 -0.55 8.40 7.75 1nhnA12 ALA 80 HA -0.01 0.13 0.82 -0.75 4.34 4.52 1nhnA12 ALA 80 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 1nhnA12 ALA 81 H -0.01 0.22 -0.11 -0.55 8.40 7.96 1nhnA12 ALA 81 HA -0.01 0.16 0.38 -0.75 4.34 4.12 1nhnA12 ALA 81 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41