============================================================================= 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 2.889 16.157 -2.678 -99.200 -91.000 PHE 11 1.000 3.721 10.733 3.439 -99.200 -91.000 PHE 13 1.000 4.576 21.168 0.026 -99.200 -91.000 TYR 17 0.840 2.861 24.550 3.288 -99.200 -91.000 HIS 25 0.900 -8.289 26.162 2.312 -99.200 -91.000 TRP 41 1.040 7.117 18.172 -4.325 -99.200 -91.000 TRP6 41 1.020 8.438 18.468 -2.444 -99.200 -91.000 TYR 52 0.840 10.305 19.651 2.630 -99.200 -91.000 TYR 63 0.840 9.489 0.316 -1.811 -99.200 -91.000 TYR 70 0.840 9.260 -8.716 2.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhnA16 ASN 3 H -0.10 0.13 0.10 -0.55 8.53 8.10 1nhnA16 ASN 3 HA -0.11 -0.02 0.11 -0.75 4.76 3.99 1nhnA16 ASN 3 HB2 0.10 -0.01 0.02 -0.04 2.88 2.94 1nhnA16 ASN 3 HB3 0.07 -0.01 -0.13 -0.04 2.79 2.68 1nhnA16 ASN 3 HD21 -0.04 -0.01 -0.17 -0.04 7.03 6.77 1nhnA16 ASN 3 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 1nhnA16 ALA 4 H -1.24 0.07 0.04 -0.55 8.40 6.72 1nhnA16 ALA 4 HA -0.73 -0.01 0.34 -0.75 4.34 3.19 1nhnA16 ALA 4 HB3 -0.27 0.01 0.06 -0.04 1.41 1.16 1nhnA16 PRO 5 HA -0.13 0.03 0.28 -0.51 4.44 4.11 1nhnA16 PRO 5 HB2 0.13 -0.02 -0.03 -0.04 2.28 2.32 1nhnA16 PRO 5 HB3 -0.18 -0.01 0.02 -0.04 2.02 1.82 1nhnA16 PRO 5 HG2 0.24 0.02 -0.04 -0.04 2.03 2.21 1nhnA16 PRO 5 HG3 0.09 0.05 -0.02 -0.04 2.03 2.11 1nhnA16 PRO 5 HD2 0.11 0.07 0.04 -0.04 3.68 3.85 1nhnA16 PRO 5 HD3 -0.03 0.08 -0.12 -0.04 3.65 3.54 1nhnA16 LYS 6 H -0.28 0.11 0.05 -0.55 8.42 7.74 1nhnA16 LYS 6 HA -0.24 0.16 0.91 -0.75 4.32 4.40 1nhnA16 LYS 6 HB2 -0.11 -0.00 0.04 -0.04 1.87 1.75 1nhnA16 LYS 6 HB3 -0.12 0.12 -0.04 -0.04 1.79 1.71 1nhnA16 LYS 6 HG2 -0.14 -0.02 0.06 -0.04 1.46 1.32 1nhnA16 LYS 6 HG3 -0.14 -0.02 0.12 -0.04 1.46 1.37 1nhnA16 LYS 6 HD2 -0.07 -0.03 0.00 -0.04 1.69 1.54 1nhnA16 LYS 6 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 1nhnA16 LYS 6 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1nhnA16 LYS 6 HE3 -0.09 0.11 -0.06 -0.04 2.99 2.91 1nhnA16 ARG 7 H -0.51 0.16 -0.00 -0.55 8.46 7.55 1nhnA16 ARG 7 HA -0.19 0.00 0.33 -0.75 4.34 3.73 1nhnA16 ARG 7 HB2 -0.04 -0.02 -0.00 -0.04 1.90 1.80 1nhnA16 ARG 7 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 1nhnA16 ARG 7 HG2 0.25 0.01 0.06 -0.04 1.67 1.96 1nhnA16 ARG 7 HG3 0.06 -0.00 0.09 -0.04 1.67 1.77 1nhnA16 ARG 7 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 1nhnA16 ARG 7 HD3 0.09 0.00 0.02 -0.04 3.22 3.29 1nhnA16 PRO 8 HA -0.25 0.12 0.36 -0.51 4.44 4.16 1nhnA16 PRO 8 HB2 -0.10 0.00 -0.04 -0.04 2.28 2.11 1nhnA16 PRO 8 HB3 -0.17 0.00 0.10 -0.04 2.02 1.91 1nhnA16 PRO 8 HG2 -0.06 0.07 -0.10 -0.04 2.03 1.90 1nhnA16 PRO 8 HG3 -0.22 0.03 -0.09 -0.04 2.03 1.71 1nhnA16 PRO 8 HD2 0.03 0.09 0.05 -0.04 3.68 3.81 1nhnA16 PRO 8 HD3 -0.62 0.01 -0.05 -0.04 3.65 2.95 1nhnA16 PRO 9 HA -0.29 -0.06 0.46 -0.51 4.44 4.04 1nhnA16 PRO 9 HB2 -0.13 0.06 0.12 -0.04 2.28 2.29 1nhnA16 PRO 9 HB3 -0.10 -0.14 0.09 -0.04 2.02 1.83 1nhnA16 PRO 9 HG2 -0.35 0.08 0.07 -0.04 2.03 1.79 1nhnA16 PRO 9 HG3 -1.36 0.05 0.09 -0.04 2.03 0.76 1nhnA16 PRO 9 HD2 -0.26 0.11 0.20 -0.04 3.68 3.69 1nhnA16 PRO 9 HD3 -0.55 0.19 0.19 -0.04 3.65 3.43 1nhnA16 SER 10 H 0.06 -0.02 0.18 -0.55 8.46 8.14 1nhnA16 SER 10 HA 0.05 0.30 0.79 -0.75 4.49 4.88 1nhnA16 SER 10 HB2 0.06 0.26 -0.04 -0.04 3.95 4.18 1nhnA16 SER 10 HB3 0.07 -0.07 0.12 -0.04 3.93 4.00 1nhnA16 ALA 11 H 0.01 0.13 -0.09 -0.55 8.40 7.90 1nhnA16 ALA 11 HA 0.13 0.09 0.19 -0.75 4.34 4.00 1nhnA16 ALA 11 HB3 0.41 0.07 0.08 -0.04 1.41 1.92 1nhnA16 PHE 12 H -0.34 0.55 -0.78 -0.55 8.34 7.21 1nhnA16 PHE 12 HA -2.32 0.13 0.40 -0.75 4.62 2.09 1nhnA16 PHE 12 HB2 -1.57 0.10 0.02 -0.04 3.15 1.66 1nhnA16 PHE 12 HB3 -0.50 0.02 -0.02 -0.04 3.06 2.52 1nhnA16 PHE 12 HD2 -0.38 -0.00 -0.06 -0.04 7.28 6.79 1nhnA16 PHE 12 HE2 0.12 0.03 -0.22 -0.04 7.38 7.27 1nhnA16 PHE 12 HZ 0.01 -0.02 -0.24 -0.04 7.32 7.03 1nhnA16 PHE 13 H -0.18 -0.08 -0.38 -0.55 8.34 7.13 1nhnA16 PHE 13 HA -0.48 0.20 0.43 -0.75 4.62 4.02 1nhnA16 PHE 13 HB2 -0.18 -0.11 0.16 -0.04 3.15 2.98 1nhnA16 PHE 13 HB3 -0.17 -0.04 0.11 -0.04 3.06 2.93 1nhnA16 PHE 13 HD2 -0.13 0.01 -0.16 -0.04 7.28 6.96 1nhnA16 PHE 13 HE2 -0.09 0.06 -0.01 -0.04 7.38 7.29 1nhnA16 PHE 13 HZ -0.08 0.05 -0.00 -0.04 7.32 7.24 1nhnA16 LEU 14 H -0.09 0.00 -0.20 -0.55 8.37 7.53 1nhnA16 LEU 14 HA 0.02 0.10 0.39 -0.75 4.35 4.10 1nhnA16 LEU 14 HB2 -0.34 0.06 0.18 -0.04 1.64 1.50 1nhnA16 LEU 14 HB3 0.05 0.07 0.04 -0.04 1.64 1.76 1nhnA16 LEU 14 HG 0.21 0.08 0.12 -0.04 1.64 2.01 1nhnA16 LEU 14 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 1nhnA16 LEU 14 HD23 0.10 -0.08 0.14 -0.04 0.89 1.01 1nhnA16 PHE 15 H -0.50 0.27 -0.19 -0.55 8.34 7.37 1nhnA16 PHE 15 HA -0.34 0.04 0.29 -0.75 4.62 3.85 1nhnA16 PHE 15 HB2 -0.25 0.03 0.09 -0.04 3.15 2.97 1nhnA16 PHE 15 HB3 -0.58 0.08 0.06 -0.04 3.06 2.58 1nhnA16 PHE 15 HD2 0.12 0.03 -0.11 -0.04 7.28 7.28 1nhnA16 PHE 15 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.23 1nhnA16 PHE 15 HZ -0.27 0.02 -0.15 -0.04 7.32 6.87 1nhnA16 CYS 16 H -0.50 0.30 -0.53 -0.55 8.50 7.23 1nhnA16 CYS 16 HA -0.46 -0.03 0.36 -0.75 4.58 3.69 1nhnA16 CYS 16 HB2 -0.83 0.13 0.29 -0.04 2.97 2.51 1nhnA16 CYS 16 HB3 -0.62 -0.03 0.03 -0.04 2.97 2.31 1nhnA16 SER 17 H -0.39 0.52 -0.07 -0.55 8.46 7.97 1nhnA16 SER 17 HA -0.19 -0.02 0.36 -0.75 4.49 3.88 1nhnA16 SER 17 HB2 -0.11 -0.01 0.17 -0.04 3.95 3.96 1nhnA16 SER 17 HB3 -0.08 0.13 0.22 -0.04 3.93 4.16 1nhnA16 GLU 18 H -0.13 0.44 -0.11 -0.55 8.60 8.25 1nhnA16 GLU 18 HA -0.04 -0.01 0.34 -0.75 4.29 3.82 1nhnA16 GLU 18 HB2 -0.00 0.18 0.08 -0.04 2.09 2.31 1nhnA16 GLU 18 HB3 0.11 -0.05 0.02 -0.04 1.99 2.03 1nhnA16 GLU 18 HG2 -0.02 0.22 0.07 -0.04 2.34 2.56 1nhnA16 GLU 18 HG3 0.14 -0.09 -0.08 -0.04 2.34 2.26 1nhnA16 TYR 19 H -0.12 0.44 -0.36 -0.55 8.29 7.71 1nhnA16 TYR 19 HA -0.13 0.11 0.91 -0.75 4.56 4.69 1nhnA16 TYR 19 HB2 -0.53 0.14 0.11 -0.04 3.06 2.74 1nhnA16 TYR 19 HB3 -0.17 -0.11 -0.04 -0.04 2.98 2.62 1nhnA16 TYR 19 HD2 -0.20 -0.03 -0.13 -0.04 7.15 6.75 1nhnA16 TYR 19 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.83 1nhnA16 ARG 20 H -0.11 0.78 0.22 -0.55 8.46 8.79 1nhnA16 ARG 20 HA -0.03 -0.08 0.40 -0.75 4.34 3.87 1nhnA16 ARG 20 HB2 -0.12 0.21 0.17 -0.04 1.90 2.12 1nhnA16 ARG 20 HB3 -0.08 -0.05 0.00 -0.04 1.80 1.63 1nhnA16 ARG 20 HG2 -0.10 -0.12 0.01 -0.04 1.67 1.42 1nhnA16 ARG 20 HG3 -0.20 0.16 -0.03 -0.04 1.67 1.56 1nhnA16 ARG 20 HD2 -0.22 0.02 -0.10 -0.04 3.22 2.89 1nhnA16 ARG 20 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.00 1nhnA16 PRO 21 HA -0.04 0.03 0.28 -0.51 4.44 4.21 1nhnA16 PRO 21 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 1nhnA16 PRO 21 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 1nhnA16 PRO 21 HG2 -0.08 0.08 -0.16 -0.04 2.03 1.83 1nhnA16 PRO 21 HG3 -0.06 0.03 -0.02 -0.04 2.03 1.95 1nhnA16 PRO 21 HD2 -0.08 0.22 -0.28 -0.04 3.68 3.49 1nhnA16 PRO 21 HD3 -0.08 0.06 0.12 -0.04 3.65 3.71 1nhnA16 LYS 22 H -0.07 0.51 -0.62 -0.55 8.42 7.69 1nhnA16 LYS 22 HA -0.08 0.14 0.64 -0.75 4.32 4.26 1nhnA16 LYS 22 HB2 -0.21 0.10 0.16 -0.04 1.87 1.88 1nhnA16 LYS 22 HB3 -0.16 -0.02 0.23 -0.04 1.79 1.80 1nhnA16 LYS 22 HG2 -0.28 -0.01 0.03 -0.04 1.46 1.16 1nhnA16 LYS 22 HG3 -0.12 -0.03 -0.03 -0.04 1.46 1.24 1nhnA16 LYS 22 HD2 -0.10 0.01 0.04 -0.04 1.69 1.59 1nhnA16 LYS 22 HD3 -0.16 0.06 0.03 -0.04 1.68 1.56 1nhnA16 LYS 22 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.85 1nhnA16 LYS 22 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.86 1nhnA16 ILE 23 H 0.01 0.57 0.16 -0.55 8.25 8.44 1nhnA16 ILE 23 HA 0.05 0.10 0.48 -0.75 4.18 4.05 1nhnA16 ILE 23 HB 0.27 -0.04 0.02 -0.04 1.89 2.10 1nhnA16 ILE 23 HG12 0.14 0.09 0.04 -0.04 1.49 1.71 1nhnA16 ILE 23 HG13 0.07 0.11 0.14 -0.04 1.21 1.48 1nhnA16 ILE 23 HG23 0.21 0.01 0.02 -0.04 0.93 1.12 1nhnA16 ILE 23 HD13 0.11 -0.02 -0.02 -0.04 0.88 0.90 1nhnA16 LYS 24 H 0.04 0.64 0.07 -0.55 8.42 8.62 1nhnA16 LYS 24 HA 0.10 0.07 0.33 -0.75 4.32 4.06 1nhnA16 LYS 24 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 1nhnA16 LYS 24 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1nhnA16 LYS 24 HG2 -0.00 0.05 -0.28 -0.04 1.46 1.19 1nhnA16 LYS 24 HG3 0.02 0.06 -0.03 -0.04 1.46 1.47 1nhnA16 LYS 24 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1nhnA16 LYS 24 HD3 -0.01 -0.10 -0.09 -0.04 1.68 1.45 1nhnA16 LYS 24 HE2 -0.03 -0.01 -0.37 -0.04 2.99 2.55 1nhnA16 LYS 24 HE3 -0.02 0.05 -0.12 -0.04 2.99 2.86 1nhnA16 GLY 25 H -0.03 0.06 -1.05 -0.55 8.43 6.87 1nhnA16 GLY 25 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 1nhnA16 GLY 25 HA3 -0.06 0.17 0.27 -0.51 4.01 3.87 1nhnA16 GLU 26 H -0.15 0.30 -0.52 -0.55 8.60 7.69 1nhnA16 GLU 26 HA -0.17 0.08 0.66 -0.75 4.29 4.11 1nhnA16 GLU 26 HB2 -0.64 0.10 0.13 -0.04 2.09 1.64 1nhnA16 GLU 26 HB3 -0.39 -0.09 0.10 -0.04 1.99 1.57 1nhnA16 GLU 26 HG2 -0.13 0.20 0.02 -0.04 2.34 2.38 1nhnA16 GLU 26 HG3 -0.13 -0.08 0.02 -0.04 2.34 2.10 1nhnA16 HIS 27 H -0.13 0.19 -0.32 -0.55 8.41 7.60 1nhnA16 HIS 27 HA 0.00 0.11 0.76 -0.75 4.63 4.75 1nhnA16 HIS 27 HB2 0.00 -0.04 -0.05 -0.04 3.26 3.14 1nhnA16 HIS 27 HB3 0.01 -0.21 0.13 -0.04 3.20 3.09 1nhnA16 HIS 27 HD2 0.01 0.05 -0.03 -0.04 6.97 6.95 1nhnA16 HIS 27 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 1nhnA16 PRO 28 HA 0.02 0.13 0.68 -0.51 4.44 4.77 1nhnA16 PRO 28 HB2 0.00 -0.03 0.18 -0.04 2.28 2.39 1nhnA16 PRO 28 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1nhnA16 PRO 28 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.92 1nhnA16 PRO 28 HG3 -0.02 0.07 -0.01 -0.04 2.03 2.04 1nhnA16 PRO 28 HD2 -0.01 0.22 -0.49 -0.04 3.68 3.35 1nhnA16 PRO 28 HD3 -0.04 0.25 -0.60 -0.04 3.65 3.21 1nhnA16 GLY 29 H 0.07 -0.08 -0.82 -0.55 8.43 7.05 1nhnA16 GLY 29 HA2 0.03 0.18 0.75 -0.51 4.01 4.46 1nhnA16 GLY 29 HA3 0.05 0.01 0.23 -0.51 4.01 3.79 1nhnA16 LEU 30 H 0.06 -0.05 0.01 -0.55 8.37 7.84 1nhnA16 LEU 30 HA 0.01 0.22 0.79 -0.75 4.35 4.62 1nhnA16 LEU 30 HB2 -0.01 -0.29 0.26 -0.04 1.64 1.56 1nhnA16 LEU 30 HB3 -0.02 0.08 0.05 -0.04 1.64 1.71 1nhnA16 LEU 30 HG 0.04 -0.05 0.10 -0.04 1.64 1.69 1nhnA16 LEU 30 HD13 0.05 0.04 -0.05 -0.04 0.93 0.93 1nhnA16 LEU 30 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1nhnA16 SER 31 H 0.00 0.03 0.25 -0.55 8.46 8.19 1nhnA16 SER 31 HA 0.01 0.37 0.88 -0.75 4.49 5.00 1nhnA16 SER 31 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 1nhnA16 SER 31 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1nhnA16 ILE 32 H -0.00 0.34 0.16 -0.55 8.25 8.20 1nhnA16 ILE 32 HA -0.01 0.10 0.55 -0.75 4.18 4.07 1nhnA16 ILE 32 HB -0.01 0.07 0.12 -0.04 1.89 2.03 1nhnA16 ILE 32 HG12 -0.03 0.01 0.17 -0.04 1.49 1.60 1nhnA16 ILE 32 HG13 -0.04 -0.00 0.09 -0.04 1.21 1.22 1nhnA16 ILE 32 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 1nhnA16 ILE 32 HD13 -0.03 0.03 0.03 -0.04 0.88 0.86 1nhnA16 GLY 33 H 0.00 -0.14 -1.08 -0.55 8.43 6.67 1nhnA16 GLY 33 HA2 0.01 0.26 0.72 -0.51 4.01 4.49 1nhnA16 GLY 33 HA3 0.00 0.11 0.22 -0.51 4.01 3.84 1nhnA16 ASP 34 H 0.00 0.05 -0.01 -0.55 8.40 7.89 1nhnA16 ASP 34 HA 0.00 0.28 0.86 -0.75 4.63 5.01 1nhnA16 ASP 34 HB2 -0.01 0.04 0.09 -0.04 2.71 2.80 1nhnA16 ASP 34 HB3 -0.01 -0.05 0.26 -0.04 2.70 2.85 1nhnA16 VAL 35 H 0.00 0.58 0.34 -0.55 8.24 8.61 1nhnA16 VAL 35 HA -0.00 0.13 0.46 -0.75 4.13 3.96 1nhnA16 VAL 35 HB 0.02 0.16 0.19 -0.04 2.12 2.45 1nhnA16 VAL 35 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 1nhnA16 VAL 35 HG23 0.08 0.02 -0.00 -0.04 0.95 1.01 1nhnA16 ALA 36 H 0.01 -0.05 -0.51 -0.55 8.40 7.31 1nhnA16 ALA 36 HA 0.04 0.09 0.34 -0.75 4.34 4.06 1nhnA16 ALA 36 HB3 0.02 0.02 -0.21 -0.04 1.41 1.20 1nhnA16 LYS 37 H 0.03 -0.04 -0.79 -0.55 8.42 7.07 1nhnA16 LYS 37 HA 0.04 0.05 0.32 -0.75 4.32 3.97 1nhnA16 LYS 37 HB2 0.01 0.08 0.35 -0.04 1.87 2.28 1nhnA16 LYS 37 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 1nhnA16 LYS 37 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 1nhnA16 LYS 37 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1nhnA16 LYS 37 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 1nhnA16 LYS 37 HD3 0.01 0.20 0.12 -0.04 1.68 1.97 1nhnA16 LYS 37 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1nhnA16 LYS 37 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1nhnA16 LYS 38 H 0.04 0.45 -0.44 -0.55 8.42 7.91 1nhnA16 LYS 38 HA 0.05 0.03 0.37 -0.75 4.32 4.01 1nhnA16 LYS 38 HB2 0.02 0.05 0.17 -0.04 1.87 2.06 1nhnA16 LYS 38 HB3 0.08 0.07 0.15 -0.04 1.79 2.05 1nhnA16 LYS 38 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 1nhnA16 LYS 38 HG3 0.07 -0.03 -0.03 -0.04 1.46 1.43 1nhnA16 LYS 38 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1nhnA16 LYS 38 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 1nhnA16 LYS 38 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1nhnA16 LYS 38 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1nhnA16 LEU 39 H 0.13 0.55 -0.05 -0.55 8.37 8.45 1nhnA16 LEU 39 HA 0.41 -0.01 0.34 -0.75 4.35 4.34 1nhnA16 LEU 39 HB2 0.28 0.08 0.16 -0.04 1.64 2.11 1nhnA16 LEU 39 HB3 0.45 -0.03 -0.03 -0.04 1.64 1.99 1nhnA16 LEU 39 HG 0.11 0.08 0.12 -0.04 1.64 1.90 1nhnA16 LEU 39 HD13 -0.08 -0.04 0.01 -0.04 0.93 0.78 1nhnA16 LEU 39 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 1nhnA16 GLY 40 H 0.27 0.66 -0.25 -0.55 8.43 8.57 1nhnA16 GLY 40 HA2 -0.42 -0.07 0.28 -0.51 4.01 3.29 1nhnA16 GLY 40 HA3 0.00 0.09 0.24 -0.51 4.01 3.83 1nhnA16 GLU 41 H 0.04 0.38 -0.76 -0.55 8.60 7.73 1nhnA16 GLU 41 HA -0.05 0.08 0.78 -0.75 4.29 4.34 1nhnA16 GLU 41 HB2 0.02 0.09 0.20 -0.04 2.09 2.36 1nhnA16 GLU 41 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 1nhnA16 GLU 41 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.18 1nhnA16 GLU 41 HG3 -0.01 0.17 -0.05 -0.04 2.34 2.42 1nhnA16 MET 42 H 0.08 0.67 0.21 -0.55 8.47 8.88 1nhnA16 MET 42 HA 0.01 0.03 0.30 -0.75 4.52 4.11 1nhnA16 MET 42 HB2 0.31 -0.00 0.08 -0.04 2.15 2.49 1nhnA16 MET 42 HB3 0.16 -0.02 -0.06 -0.04 2.03 2.07 1nhnA16 MET 42 HG2 0.07 -0.01 0.05 -0.04 2.63 2.70 1nhnA16 MET 42 HG3 0.11 0.20 -0.01 -0.04 2.56 2.82 1nhnA16 MET 42 HE3 0.15 -0.03 -0.17 -0.04 2.10 2.00 1nhnA16 TRP 43 H 0.10 0.58 -0.44 -0.55 7.97 7.66 1nhnA16 TRP 43 HA -0.82 -0.05 0.28 -0.75 4.62 3.28 1nhnA16 TRP 43 HB2 -0.29 -0.05 -0.02 -0.04 3.23 2.83 1nhnA16 TRP 43 HB3 -0.48 0.16 -0.09 -0.04 3.23 2.78 1nhnA16 TRP 43 HD1 -0.27 0.09 -0.18 -0.04 7.22 6.82 1nhnA16 TRP 43 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 1nhnA16 TRP 43 HE3 -1.20 0.04 -0.02 -0.04 7.59 6.36 1nhnA16 TRP 43 HZ2 0.10 0.01 -0.09 -0.04 7.44 7.42 1nhnA16 TRP 43 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 1nhnA16 TRP 43 HH2 0.35 -0.04 -0.00 -0.04 7.19 7.46 1nhnA16 ASN 44 H -0.09 0.58 -0.20 -0.55 8.53 8.27 1nhnA16 ASN 44 HA -0.34 0.02 0.53 -0.75 4.76 4.23 1nhnA16 ASN 44 HB2 -0.09 0.08 0.12 -0.04 2.88 2.95 1nhnA16 ASN 44 HB3 -0.09 -0.05 0.07 -0.04 2.79 2.68 1nhnA16 ASN 44 HD21 -0.06 -0.01 0.26 -0.04 7.03 7.18 1nhnA16 ASN 44 HD22 -0.09 0.15 0.21 -0.04 7.74 7.97 1nhnA16 ASN 45 H -0.13 0.29 -0.21 -0.55 8.53 7.93 1nhnA16 ASN 45 HA -0.11 0.09 0.60 -0.75 4.76 4.58 1nhnA16 ASN 45 HB2 -0.05 -0.01 0.12 -0.04 2.88 2.89 1nhnA16 ASN 45 HB3 -0.05 -0.04 0.14 -0.04 2.79 2.80 1nhnA16 ASN 45 HD21 -0.05 -0.01 -0.07 -0.04 7.03 6.86 1nhnA16 ASN 45 HD22 -0.06 0.04 -0.13 -0.04 7.74 7.55 1nhnA16 THR 46 H -0.32 0.18 -0.90 -0.55 8.28 6.70 1nhnA16 THR 46 HA -0.12 0.15 0.70 -0.75 4.39 4.37 1nhnA16 THR 46 HB -0.53 0.05 0.03 -0.04 4.32 3.83 1nhnA16 THR 46 HG23 -0.66 -0.02 -0.08 -0.04 1.22 0.42 1nhnA16 ALA 47 H -0.13 0.16 0.11 -0.55 8.40 8.00 1nhnA16 ALA 47 HA -0.09 0.21 0.80 -0.75 4.34 4.52 1nhnA16 ALA 47 HB3 -0.03 0.03 0.12 -0.04 1.41 1.50 1nhnA16 ALA 48 H -0.11 0.36 0.13 -0.55 8.40 8.23 1nhnA16 ALA 48 HA -0.19 0.09 0.45 -0.75 4.34 3.93 1nhnA16 ALA 48 HB3 -0.11 0.06 0.15 -0.04 1.41 1.48 1nhnA16 ASP 49 H -0.08 0.04 -1.06 -0.55 8.40 6.75 1nhnA16 ASP 49 HA -0.05 0.20 0.73 -0.75 4.63 4.76 1nhnA16 ASP 49 HB2 -0.04 0.01 -0.13 -0.04 2.71 2.51 1nhnA16 ASP 49 HB3 -0.04 0.03 -0.06 -0.04 2.70 2.59 1nhnA16 ASP 50 H -0.09 0.22 0.11 -0.55 8.40 8.09 1nhnA16 ASP 50 HA -0.10 0.17 0.72 -0.75 4.63 4.67 1nhnA16 ASP 50 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.71 1nhnA16 ASP 50 HB3 -0.02 0.11 0.15 -0.04 2.70 2.90 1nhnA16 LYS 51 H -0.11 0.07 0.12 -0.55 8.42 7.94 1nhnA16 LYS 51 HA 0.35 0.10 0.57 -0.75 4.32 4.59 1nhnA16 LYS 51 HB2 -0.12 0.01 0.04 -0.04 1.87 1.76 1nhnA16 LYS 51 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 1nhnA16 LYS 51 HG2 -1.03 -0.02 -0.02 -0.04 1.46 0.35 1nhnA16 LYS 51 HG3 -0.46 0.06 -0.02 -0.04 1.46 1.00 1nhnA16 LYS 51 HD2 -1.07 -0.07 -0.03 -0.04 1.69 0.48 1nhnA16 LYS 51 HD3 -1.55 0.33 0.01 -0.04 1.68 0.44 1nhnA16 LYS 51 HE2 -0.25 -0.05 0.01 -0.04 2.99 2.66 1nhnA16 LYS 51 HE3 -0.36 0.03 0.01 -0.04 2.99 2.63 1nhnA16 GLN 52 H -0.03 0.01 -0.36 -0.55 8.47 7.54 1nhnA16 GLN 52 HA 0.04 0.01 0.25 -0.75 4.36 3.91 1nhnA16 GLN 52 HB2 -0.03 0.06 -0.15 -0.04 2.15 1.98 1nhnA16 GLN 52 HB3 -0.01 0.06 -0.08 -0.04 2.02 1.95 1nhnA16 GLN 52 HG2 -0.01 0.05 0.03 -0.04 2.40 2.42 1nhnA16 GLN 52 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 1nhnA16 GLN 52 HE21 -0.02 0.06 0.05 -0.04 6.97 7.02 1nhnA16 GLN 52 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 1nhnA16 PRO 53 HA 0.01 0.07 0.43 -0.51 4.44 4.44 1nhnA16 PRO 53 HB2 -0.11 0.03 0.01 -0.04 2.28 2.17 1nhnA16 PRO 53 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 1nhnA16 PRO 53 HG2 -0.58 0.09 0.07 -0.04 2.03 1.57 1nhnA16 PRO 53 HG3 -0.23 0.06 0.07 -0.04 2.03 1.89 1nhnA16 PRO 53 HD2 -0.11 -0.11 -0.76 -0.04 3.68 2.66 1nhnA16 PRO 53 HD3 -0.07 0.18 -0.02 -0.04 3.65 3.70 1nhnA16 TYR 54 H -0.18 0.29 -0.07 -0.55 8.29 7.78 1nhnA16 TYR 54 HA 0.15 -0.04 0.40 -0.75 4.56 4.32 1nhnA16 TYR 54 HB2 0.46 0.17 0.27 -0.04 3.06 3.92 1nhnA16 TYR 54 HB3 0.29 -0.06 0.20 -0.04 2.98 3.36 1nhnA16 TYR 54 HD2 0.42 -0.07 0.06 -0.04 7.15 7.53 1nhnA16 TYR 54 HE2 0.31 -0.01 -0.04 -0.04 6.85 7.07 1nhnA16 GLU 55 H 0.30 0.80 -0.24 -0.55 8.60 8.91 1nhnA16 GLU 55 HA 0.21 -0.08 0.37 -0.75 4.29 4.04 1nhnA16 GLU 55 HB2 0.12 0.19 0.10 -0.04 2.09 2.46 1nhnA16 GLU 55 HB3 0.13 -0.01 -0.04 -0.04 1.99 2.03 1nhnA16 GLU 55 HG2 0.38 -0.06 -0.04 -0.04 2.34 2.58 1nhnA16 GLU 55 HG3 0.16 -0.10 -0.45 -0.04 2.34 1.91 1nhnA16 LYS 56 H 0.09 0.60 0.06 -0.55 8.42 8.63 1nhnA16 LYS 56 HA 0.06 -0.03 0.36 -0.75 4.32 3.96 1nhnA16 LYS 56 HB2 0.05 0.12 0.15 -0.04 1.87 2.15 1nhnA16 LYS 56 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1nhnA16 LYS 56 HG2 0.04 -0.05 0.07 -0.04 1.46 1.47 1nhnA16 LYS 56 HG3 0.05 0.13 0.16 -0.04 1.46 1.76 1nhnA16 LYS 56 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1nhnA16 LYS 56 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1nhnA16 LYS 56 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1nhnA16 LYS 56 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1nhnA16 LYS 57 H 0.11 0.39 -0.68 -0.55 8.42 7.68 1nhnA16 LYS 57 HA 0.06 0.07 0.56 -0.75 4.32 4.26 1nhnA16 LYS 57 HB2 0.10 0.05 0.05 -0.04 1.87 2.03 1nhnA16 LYS 57 HB3 0.13 0.03 0.24 -0.04 1.79 2.16 1nhnA16 LYS 57 HG2 0.06 -0.05 -0.07 -0.04 1.46 1.36 1nhnA16 LYS 57 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1nhnA16 LYS 57 HD2 0.09 0.02 -0.02 -0.04 1.69 1.74 1nhnA16 LYS 57 HD3 0.13 -0.05 0.01 -0.04 1.68 1.72 1nhnA16 LYS 57 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1nhnA16 LYS 57 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 1nhnA16 ALA 58 H 0.11 0.63 0.25 -0.55 8.40 8.84 1nhnA16 ALA 58 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 1nhnA16 ALA 58 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.40 1nhnA16 ALA 59 H 0.08 0.77 -0.23 -0.55 8.40 8.47 1nhnA16 ALA 59 HA 0.06 -0.01 0.34 -0.75 4.34 3.97 1nhnA16 ALA 59 HB3 0.06 0.01 -0.03 -0.04 1.41 1.40 1nhnA16 LYS 60 H 0.05 0.41 -0.18 -0.55 8.42 8.14 1nhnA16 LYS 60 HA 0.03 -0.02 0.38 -0.75 4.32 3.95 1nhnA16 LYS 60 HB2 0.03 0.12 0.24 -0.04 1.87 2.22 1nhnA16 LYS 60 HB3 0.03 0.07 0.19 -0.04 1.79 2.05 1nhnA16 LYS 60 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 1nhnA16 LYS 60 HG3 0.02 -0.04 0.11 -0.04 1.46 1.51 1nhnA16 LYS 60 HD2 0.02 0.01 0.05 -0.04 1.69 1.74 1nhnA16 LYS 60 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1nhnA16 LYS 60 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1nhnA16 LYS 60 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1nhnA16 LEU 61 H 0.03 0.45 -0.27 -0.55 8.37 8.03 1nhnA16 LEU 61 HA 0.02 0.01 0.48 -0.75 4.35 4.10 1nhnA16 LEU 61 HB2 -0.01 0.16 0.18 -0.04 1.64 1.94 1nhnA16 LEU 61 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 1nhnA16 LEU 61 HG 0.01 0.23 0.03 -0.04 1.64 1.87 1nhnA16 LEU 61 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1nhnA16 LEU 61 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1nhnA16 LYS 62 H 0.05 0.78 0.12 -0.55 8.42 8.81 1nhnA16 LYS 62 HA 0.23 -0.03 0.43 -0.75 4.32 4.19 1nhnA16 LYS 62 HB2 0.15 -0.07 0.06 -0.04 1.87 1.96 1nhnA16 LYS 62 HB3 0.08 0.15 0.08 -0.04 1.79 2.06 1nhnA16 LYS 62 HG2 0.06 0.18 0.19 -0.04 1.46 1.84 1nhnA16 LYS 62 HG3 0.05 -0.01 -0.19 -0.04 1.46 1.27 1nhnA16 LYS 62 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 1nhnA16 LYS 62 HD3 0.07 -0.02 -0.09 -0.04 1.68 1.59 1nhnA16 LYS 62 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 1nhnA16 LYS 62 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 1nhnA16 GLU 63 H 0.05 0.51 -0.37 -0.55 8.60 8.24 1nhnA16 GLU 63 HA 0.00 -0.02 0.39 -0.75 4.29 3.91 1nhnA16 GLU 63 HB2 0.02 0.04 0.07 -0.04 2.09 2.19 1nhnA16 GLU 63 HB3 0.03 0.21 0.20 -0.04 1.99 2.39 1nhnA16 GLU 63 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.09 1nhnA16 GLU 63 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1nhnA16 LYS 64 H 0.04 0.54 -0.02 -0.55 8.42 8.42 1nhnA16 LYS 64 HA 0.03 -0.03 0.36 -0.75 4.32 3.94 1nhnA16 LYS 64 HB2 0.06 0.19 0.23 -0.04 1.87 2.31 1nhnA16 LYS 64 HB3 0.05 -0.07 0.03 -0.04 1.79 1.77 1nhnA16 LYS 64 HG2 0.03 -0.07 0.09 -0.04 1.46 1.47 1nhnA16 LYS 64 HG3 0.03 0.22 0.20 -0.04 1.46 1.86 1nhnA16 LYS 64 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 1nhnA16 LYS 64 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 1nhnA16 LYS 64 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1nhnA16 LYS 64 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1nhnA16 TYR 65 H 0.16 0.46 -0.34 -0.55 8.29 8.02 1nhnA16 TYR 65 HA 0.02 -0.05 0.40 -0.75 4.56 4.18 1nhnA16 TYR 65 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.06 1nhnA16 TYR 65 HB3 -0.00 0.25 0.22 -0.04 2.98 3.41 1nhnA16 TYR 65 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.05 1nhnA16 TYR 65 HE2 -0.00 0.04 -0.06 -0.04 6.85 6.79 1nhnA16 GLU 66 H -0.24 0.65 0.11 -0.55 8.60 8.58 1nhnA16 GLU 66 HA -0.47 -0.05 0.37 -0.75 4.29 3.39 1nhnA16 GLU 66 HB2 -0.12 0.14 0.11 -0.04 2.09 2.18 1nhnA16 GLU 66 HB3 -0.16 -0.06 0.09 -0.04 1.99 1.82 1nhnA16 GLU 66 HG2 -0.47 -0.08 0.10 -0.04 2.34 1.85 1nhnA16 GLU 66 HG3 -0.23 0.35 0.16 -0.04 2.34 2.58 1nhnA16 LYS 67 H -0.02 0.43 -0.72 -0.55 8.42 7.55 1nhnA16 LYS 67 HA -0.02 0.05 0.69 -0.75 4.32 4.29 1nhnA16 LYS 67 HB2 0.01 0.23 0.20 -0.04 1.87 2.27 1nhnA16 LYS 67 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1nhnA16 LYS 67 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1nhnA16 LYS 67 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1nhnA16 LYS 67 HD2 -0.03 -0.07 -0.23 -0.04 1.69 1.31 1nhnA16 LYS 67 HD3 -0.01 0.32 -0.08 -0.04 1.68 1.86 1nhnA16 LYS 67 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 1nhnA16 LYS 67 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1nhnA16 ASP 68 H 0.06 0.73 0.31 -0.55 8.40 8.95 1nhnA16 ASP 68 HA 0.02 0.03 0.46 -0.75 4.63 4.39 1nhnA16 ASP 68 HB2 0.07 -0.00 0.14 -0.04 2.71 2.88 1nhnA16 ASP 68 HB3 0.15 0.08 0.16 -0.04 2.70 3.05 1nhnA16 ILE 69 H 0.10 0.65 -0.30 -0.55 8.25 8.15 1nhnA16 ILE 69 HA 0.30 0.06 0.56 -0.75 4.18 4.35 1nhnA16 ILE 69 HB 0.15 0.14 -0.07 -0.04 1.89 2.06 1nhnA16 ILE 69 HG12 0.25 -0.01 -0.04 -0.04 1.49 1.64 1nhnA16 ILE 69 HG13 0.27 0.03 -0.07 -0.04 1.21 1.40 1nhnA16 ILE 69 HG23 -0.07 0.05 -0.09 -0.04 0.93 0.78 1nhnA16 ILE 69 HD13 0.11 -0.02 0.04 -0.04 0.88 0.97 1nhnA16 ALA 70 H 0.02 0.34 -0.28 -0.55 8.40 7.94 1nhnA16 ALA 70 HA 0.02 -0.00 0.46 -0.75 4.34 4.06 1nhnA16 ALA 70 HB3 -0.01 0.09 0.21 -0.04 1.41 1.66 1nhnA16 ALA 71 H 0.02 0.38 -0.43 -0.55 8.40 7.82 1nhnA16 ALA 71 HA -0.03 0.02 0.37 -0.75 4.34 3.94 1nhnA16 ALA 71 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1nhnA16 TYR 72 H 0.12 0.26 -0.63 -0.55 8.29 7.49 1nhnA16 TYR 72 HA 0.01 0.08 0.65 -0.75 4.56 4.55 1nhnA16 TYR 72 HB2 0.03 0.09 0.30 -0.04 3.06 3.44 1nhnA16 TYR 72 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 1nhnA16 TYR 72 HD2 0.03 0.09 0.02 -0.04 7.15 7.24 1nhnA16 TYR 72 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 1nhnA16 ARG 73 H 0.13 0.62 0.11 -0.55 8.46 8.76 1nhnA16 ARG 73 HA 0.07 0.00 0.41 -0.75 4.34 4.07 1nhnA16 ARG 73 HB2 0.05 0.11 0.24 -0.04 1.90 2.25 1nhnA16 ARG 73 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.74 1nhnA16 ARG 73 HG2 0.06 0.00 0.06 -0.04 1.67 1.75 1nhnA16 ARG 73 HG3 0.03 -0.03 0.02 -0.04 1.67 1.66 1nhnA16 ARG 73 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 1nhnA16 ARG 73 HD3 0.03 0.01 0.08 -0.04 3.22 3.29 1nhnA16 ALA 74 H 0.03 0.42 -0.28 -0.55 8.40 8.03 1nhnA16 ALA 74 HA 0.01 -0.05 0.31 -0.75 4.34 3.86 1nhnA16 ALA 74 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.40 1nhnA16 LYS 75 H 0.04 0.35 -0.84 -0.55 8.42 7.41 1nhnA16 LYS 75 HA 0.04 0.03 0.36 -0.75 4.32 4.00 1nhnA16 LYS 75 HB2 0.05 0.18 0.09 -0.04 1.87 2.14 1nhnA16 LYS 75 HB3 0.03 -0.22 0.08 -0.04 1.79 1.63 1nhnA16 LYS 75 HG2 0.03 -0.05 -0.06 -0.04 1.46 1.33 1nhnA16 LYS 75 HG3 0.03 0.02 -0.23 -0.04 1.46 1.23 1nhnA16 LYS 75 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 1nhnA16 LYS 75 HD3 0.07 0.05 0.07 -0.04 1.68 1.82 1nhnA16 LYS 75 HE2 0.05 0.10 0.03 -0.04 2.99 3.13 1nhnA16 LYS 75 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.92 1nhnA16 GLY 76 H 0.01 -0.01 0.52 -0.55 8.43 8.40 1nhnA16 GLY 76 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1nhnA16 GLY 76 HA3 0.01 0.11 0.81 -0.51 4.01 4.43 1nhnA16 LYS 77 H 0.01 -0.01 0.26 -0.55 8.42 8.13 1nhnA16 LYS 77 HA 0.01 0.06 0.33 -0.75 4.32 3.96 1nhnA16 LYS 77 HB2 0.01 -0.02 -0.16 -0.04 1.87 1.66 1nhnA16 LYS 77 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1nhnA16 LYS 77 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 1nhnA16 LYS 77 HG3 0.00 -0.03 -0.18 -0.04 1.46 1.21 1nhnA16 LYS 77 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 1nhnA16 LYS 77 HD3 0.00 -0.00 0.01 -0.04 1.68 1.66 1nhnA16 LYS 77 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 1nhnA16 LYS 77 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1nhnA16 PRO 78 HA 0.01 0.11 0.78 -0.51 4.44 4.83 1nhnA16 PRO 78 HB2 0.00 -0.00 0.17 -0.04 2.28 2.42 1nhnA16 PRO 78 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1nhnA16 PRO 78 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1nhnA16 PRO 78 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1nhnA16 PRO 78 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1nhnA16 PRO 78 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1nhnA16 ASP 79 H 0.01 0.35 0.07 -0.55 8.40 8.28 1nhnA16 ASP 79 HA 0.00 0.12 0.29 -0.75 4.63 4.29 1nhnA16 ASP 79 HB2 0.00 -0.03 -0.06 -0.04 2.71 2.59 1nhnA16 ASP 79 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 1nhnA16 ALA 80 H 0.00 0.19 -0.38 -0.55 8.40 7.66 1nhnA16 ALA 80 HA 0.00 -0.07 0.19 -0.75 4.34 3.71 1nhnA16 ALA 80 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 1nhnA16 ALA 81 H 0.00 0.32 -0.28 -0.55 8.40 7.89 1nhnA16 ALA 81 HA 0.00 -0.00 0.18 -0.75 4.34 3.76 1nhnA16 ALA 81 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38