============================================================================= 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 1.637 15.847 -4.313 -99.200 -91.000 PHE 11 1.000 2.452 10.540 2.111 -99.200 -91.000 PHE 13 1.000 3.323 20.892 -1.588 -99.200 -91.000 TYR 17 0.840 2.140 23.788 1.898 -99.200 -91.000 HIS 25 0.900 -9.168 22.003 2.718 -99.200 -91.000 TRP 41 1.040 5.956 17.958 -5.819 -99.200 -91.000 TRP6 41 1.020 7.275 18.225 -3.925 -99.200 -91.000 TYR 52 0.840 9.193 19.444 0.872 -99.200 -91.000 TYR 63 0.840 8.911 -0.806 -0.870 -99.200 -91.000 TYR 70 0.840 8.415 -10.539 2.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhnA31 ASN 3 H -0.05 0.02 0.04 -0.55 8.53 7.99 1nhnA31 ASN 3 HA -0.09 -0.04 0.16 -0.75 4.76 4.03 1nhnA31 ASN 3 HB2 -0.11 0.02 -0.07 -0.04 2.88 2.67 1nhnA31 ASN 3 HB3 -0.17 -0.09 0.09 -0.04 2.79 2.58 1nhnA31 ASN 3 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1nhnA31 ASN 3 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1nhnA31 ALA 4 H -0.57 0.06 0.07 -0.55 8.40 7.42 1nhnA31 ALA 4 HA -0.61 0.01 0.33 -0.75 4.34 3.31 1nhnA31 ALA 4 HB3 -0.95 0.00 0.08 -0.04 1.41 0.50 1nhnA31 PRO 5 HA -0.08 0.08 0.29 -0.51 4.44 4.21 1nhnA31 PRO 5 HB2 -1.03 -0.04 -0.07 -0.04 2.28 1.10 1nhnA31 PRO 5 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 1nhnA31 PRO 5 HG2 -0.27 0.01 -0.12 -0.04 2.03 1.61 1nhnA31 PRO 5 HG3 -0.13 0.07 -0.07 -0.04 2.03 1.85 1nhnA31 PRO 5 HD2 -0.30 0.04 -0.07 -0.04 3.68 3.31 1nhnA31 PRO 5 HD3 -0.21 0.02 -0.54 -0.04 3.65 2.88 1nhnA31 LYS 6 H 0.12 0.13 0.07 -0.55 8.42 8.19 1nhnA31 LYS 6 HA 0.20 0.13 0.90 -0.75 4.32 4.80 1nhnA31 LYS 6 HB2 0.01 0.00 0.00 -0.04 1.87 1.84 1nhnA31 LYS 6 HB3 0.02 0.10 -0.03 -0.04 1.79 1.84 1nhnA31 LYS 6 HG2 -0.01 0.05 0.01 -0.04 1.46 1.46 1nhnA31 LYS 6 HG3 0.02 -0.06 0.17 -0.04 1.46 1.55 1nhnA31 LYS 6 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1nhnA31 LYS 6 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1nhnA31 LYS 6 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1nhnA31 LYS 6 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1nhnA31 ARG 7 H 0.11 0.16 0.03 -0.55 8.46 8.20 1nhnA31 ARG 7 HA -0.67 0.02 0.32 -0.75 4.34 3.26 1nhnA31 ARG 7 HB2 -0.20 0.03 0.05 -0.04 1.90 1.74 1nhnA31 ARG 7 HB3 -0.25 0.00 0.12 -0.04 1.80 1.63 1nhnA31 ARG 7 HG2 -0.08 0.02 -0.18 -0.04 1.67 1.39 1nhnA31 ARG 7 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.56 1nhnA31 ARG 7 HD2 0.03 0.01 0.07 -0.04 3.22 3.29 1nhnA31 ARG 7 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1nhnA31 PRO 8 HA -0.24 0.13 0.44 -0.51 4.44 4.25 1nhnA31 PRO 8 HB2 -0.12 -0.04 0.08 -0.04 2.28 2.16 1nhnA31 PRO 8 HB3 -0.08 0.05 0.07 -0.04 2.02 2.02 1nhnA31 PRO 8 HG2 -0.10 0.04 -0.19 -0.04 2.03 1.73 1nhnA31 PRO 8 HG3 -0.02 0.11 -0.33 -0.04 2.03 1.76 1nhnA31 PRO 8 HD2 -0.35 0.05 0.11 -0.04 3.68 3.45 1nhnA31 PRO 8 HD3 -0.14 0.07 -0.11 -0.04 3.65 3.43 1nhnA31 PRO 9 HA -0.36 -0.07 0.41 -0.51 4.44 3.92 1nhnA31 PRO 9 HB2 -0.09 0.07 0.07 -0.04 2.28 2.30 1nhnA31 PRO 9 HB3 -0.01 -0.19 0.08 -0.04 2.02 1.87 1nhnA31 PRO 9 HG2 -0.15 0.08 0.06 -0.04 2.03 1.98 1nhnA31 PRO 9 HG3 -0.57 0.03 0.07 -0.04 2.03 1.52 1nhnA31 PRO 9 HD2 -0.23 0.13 0.21 -0.04 3.68 3.75 1nhnA31 PRO 9 HD3 -0.57 0.20 0.18 -0.04 3.65 3.42 1nhnA31 SER 10 H 0.06 -0.04 0.16 -0.55 8.46 8.10 1nhnA31 SER 10 HA 0.01 0.34 0.84 -0.75 4.49 4.92 1nhnA31 SER 10 HB2 0.06 -0.08 0.08 -0.04 3.95 3.97 1nhnA31 SER 10 HB3 0.03 0.07 0.19 -0.04 3.93 4.17 1nhnA31 ALA 11 H 0.04 0.12 -0.05 -0.55 8.40 7.96 1nhnA31 ALA 11 HA 0.19 0.08 0.24 -0.75 4.34 4.09 1nhnA31 ALA 11 HB3 0.34 0.07 0.11 -0.04 1.41 1.89 1nhnA31 PHE 12 H -0.23 0.54 -0.79 -0.55 8.34 7.31 1nhnA31 PHE 12 HA -1.92 0.14 0.46 -0.75 4.62 2.55 1nhnA31 PHE 12 HB2 -1.24 0.09 0.02 -0.04 3.15 1.98 1nhnA31 PHE 12 HB3 -0.40 0.04 -0.03 -0.04 3.06 2.64 1nhnA31 PHE 12 HD2 -0.35 -0.01 -0.04 -0.04 7.28 6.84 1nhnA31 PHE 12 HE2 0.17 0.04 -0.20 -0.04 7.38 7.34 1nhnA31 PHE 12 HZ 0.05 -0.02 -0.23 -0.04 7.32 7.08 1nhnA31 PHE 13 H -0.07 -0.10 -0.41 -0.55 8.34 7.20 1nhnA31 PHE 13 HA -0.36 0.25 0.51 -0.75 4.62 4.27 1nhnA31 PHE 13 HB2 -0.14 -0.04 0.12 -0.04 3.15 3.06 1nhnA31 PHE 13 HB3 -0.12 -0.06 0.12 -0.04 3.06 2.97 1nhnA31 PHE 13 HD2 -0.10 -0.01 -0.16 -0.04 7.28 6.97 1nhnA31 PHE 13 HE2 -0.07 0.05 -0.04 -0.04 7.38 7.28 1nhnA31 PHE 13 HZ -0.06 0.05 -0.02 -0.04 7.32 7.24 1nhnA31 LEU 14 H 0.06 -0.01 -0.15 -0.55 8.37 7.71 1nhnA31 LEU 14 HA 0.03 0.13 0.39 -0.75 4.35 4.14 1nhnA31 LEU 14 HB2 0.08 0.08 0.17 -0.04 1.64 1.93 1nhnA31 LEU 14 HB3 -0.32 0.08 0.05 -0.04 1.64 1.41 1nhnA31 LEU 14 HG -0.06 0.10 0.12 -0.04 1.64 1.75 1nhnA31 LEU 14 HD13 0.04 0.00 0.02 -0.04 0.93 0.94 1nhnA31 LEU 14 HD23 0.10 -0.07 0.12 -0.04 0.89 1.00 1nhnA31 PHE 15 H 0.21 0.25 -0.25 -0.55 8.34 7.99 1nhnA31 PHE 15 HA 0.40 0.06 0.35 -0.75 4.62 4.68 1nhnA31 PHE 15 HB2 0.40 0.06 0.11 -0.04 3.15 3.69 1nhnA31 PHE 15 HB3 -0.26 0.11 0.03 -0.04 3.06 2.90 1nhnA31 PHE 15 HD2 0.27 0.03 -0.08 -0.04 7.28 7.46 1nhnA31 PHE 15 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.20 1nhnA31 PHE 15 HZ -0.25 0.03 -0.17 -0.04 7.32 6.89 1nhnA31 CYS 16 H -0.30 0.18 -0.62 -0.55 8.50 7.21 1nhnA31 CYS 16 HA -0.38 -0.03 0.43 -0.75 4.58 3.85 1nhnA31 CYS 16 HB2 -0.82 0.04 0.24 -0.04 2.97 2.40 1nhnA31 CYS 16 HB3 -0.62 -0.04 0.10 -0.04 2.97 2.37 1nhnA31 SER 17 H -0.20 0.40 -0.49 -0.55 8.46 7.62 1nhnA31 SER 17 HA -0.18 0.14 0.83 -0.75 4.49 4.53 1nhnA31 SER 17 HB2 -0.06 -0.01 0.03 -0.04 3.95 3.88 1nhnA31 SER 17 HB3 -0.15 0.01 0.03 -0.04 3.93 3.78 1nhnA31 GLU 18 H -0.05 0.41 0.13 -0.55 8.60 8.55 1nhnA31 GLU 18 HA -0.06 0.09 0.47 -0.75 4.29 4.04 1nhnA31 GLU 18 HB2 0.19 0.02 0.08 -0.04 2.09 2.33 1nhnA31 GLU 18 HB3 0.01 -0.01 0.07 -0.04 1.99 2.03 1nhnA31 GLU 18 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 1nhnA31 GLU 18 HG3 -0.02 0.15 0.15 -0.04 2.34 2.58 1nhnA31 TYR 19 H -0.03 0.18 -0.31 -0.55 8.29 7.58 1nhnA31 TYR 19 HA -0.13 0.17 0.86 -0.75 4.56 4.70 1nhnA31 TYR 19 HB2 -0.57 0.23 0.11 -0.04 3.06 2.79 1nhnA31 TYR 19 HB3 -0.23 -0.07 -0.09 -0.04 2.98 2.55 1nhnA31 TYR 19 HD2 -0.19 -0.02 -0.08 -0.04 7.15 6.82 1nhnA31 TYR 19 HE2 0.10 -0.01 -0.05 -0.04 6.85 6.86 1nhnA31 ARG 20 H -0.09 0.22 -0.15 -0.55 8.46 7.88 1nhnA31 ARG 20 HA 0.04 -0.06 0.40 -0.75 4.34 3.96 1nhnA31 ARG 20 HB2 -0.11 0.09 0.22 -0.04 1.90 2.06 1nhnA31 ARG 20 HB3 -0.09 0.12 0.19 -0.04 1.80 1.97 1nhnA31 ARG 20 HG2 -0.01 -0.01 -0.25 -0.04 1.67 1.36 1nhnA31 ARG 20 HG3 0.03 -0.12 0.02 -0.04 1.67 1.55 1nhnA31 ARG 20 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1nhnA31 ARG 20 HD3 -0.08 -0.01 0.04 -0.04 3.22 3.13 1nhnA31 PRO 21 HA -0.08 0.05 0.25 -0.51 4.44 4.15 1nhnA31 PRO 21 HB2 -0.07 0.07 -0.05 -0.04 2.28 2.19 1nhnA31 PRO 21 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1nhnA31 PRO 21 HG2 -0.07 0.17 0.06 -0.04 2.03 2.14 1nhnA31 PRO 21 HG3 -0.06 -0.04 0.03 -0.04 2.03 1.92 1nhnA31 PRO 21 HD2 -0.09 0.19 -0.45 -0.04 3.68 3.29 1nhnA31 PRO 21 HD3 -0.09 0.02 -0.13 -0.04 3.65 3.42 1nhnA31 LYS 22 H -0.08 0.49 -0.63 -0.55 8.42 7.65 1nhnA31 LYS 22 HA -0.10 0.18 0.78 -0.75 4.32 4.41 1nhnA31 LYS 22 HB2 -0.19 0.13 0.07 -0.04 1.87 1.84 1nhnA31 LYS 22 HB3 -0.21 0.01 0.20 -0.04 1.79 1.75 1nhnA31 LYS 22 HG2 -0.17 -0.03 -0.08 -0.04 1.46 1.14 1nhnA31 LYS 22 HG3 -0.11 -0.02 0.05 -0.04 1.46 1.34 1nhnA31 LYS 22 HD2 -0.14 -0.03 0.01 -0.04 1.69 1.48 1nhnA31 LYS 22 HD3 -0.16 0.02 0.03 -0.04 1.68 1.53 1nhnA31 LYS 22 HE2 -0.52 0.20 0.10 -0.04 2.99 2.73 1nhnA31 LYS 22 HE3 -0.43 -0.07 0.00 -0.04 2.99 2.45 1nhnA31 ILE 23 H -0.01 0.61 0.13 -0.55 8.25 8.43 1nhnA31 ILE 23 HA 0.06 0.09 0.42 -0.75 4.18 4.00 1nhnA31 ILE 23 HB 0.32 0.01 0.11 -0.04 1.89 2.28 1nhnA31 ILE 23 HG12 0.18 0.00 0.00 -0.04 1.49 1.64 1nhnA31 ILE 23 HG13 0.11 0.20 0.07 -0.04 1.21 1.56 1nhnA31 ILE 23 HG23 0.19 -0.01 0.01 -0.04 0.93 1.08 1nhnA31 ILE 23 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.85 1nhnA31 LYS 24 H -0.17 0.56 -0.03 -0.55 8.42 8.23 1nhnA31 LYS 24 HA -2.19 0.01 0.36 -0.75 4.32 1.74 1nhnA31 LYS 24 HB2 -0.23 0.01 0.08 -0.04 1.87 1.69 1nhnA31 LYS 24 HB3 -0.21 -0.05 0.04 -0.04 1.79 1.53 1nhnA31 LYS 24 HG2 -0.17 0.07 -0.29 -0.04 1.46 1.02 1nhnA31 LYS 24 HG3 -0.22 -0.02 -0.07 -0.04 1.46 1.12 1nhnA31 LYS 24 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.54 1nhnA31 LYS 24 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1nhnA31 LYS 24 HE2 -0.05 -0.01 -0.21 -0.04 2.99 2.68 1nhnA31 LYS 24 HE3 -0.07 0.06 -0.05 -0.04 2.99 2.89 1nhnA31 GLY 25 H -0.19 0.03 -0.94 -0.55 8.43 6.78 1nhnA31 GLY 25 HA2 -0.11 -0.02 0.31 -0.51 4.01 3.69 1nhnA31 GLY 25 HA3 -0.10 0.09 0.29 -0.51 4.01 3.78 1nhnA31 GLU 26 H -0.12 0.32 -0.67 -0.55 8.60 7.59 1nhnA31 GLU 26 HA -0.03 0.12 0.80 -0.75 4.29 4.42 1nhnA31 GLU 26 HB2 0.00 -0.07 0.15 -0.04 2.09 2.12 1nhnA31 GLU 26 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.86 1nhnA31 GLU 26 HG2 -0.02 0.19 0.18 -0.04 2.34 2.65 1nhnA31 GLU 26 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 1nhnA31 HIS 27 H -0.20 0.27 -0.01 -0.55 8.41 7.93 1nhnA31 HIS 27 HA 0.00 0.17 0.79 -0.75 4.63 4.84 1nhnA31 HIS 27 HB2 0.01 -0.12 0.11 -0.04 3.26 3.22 1nhnA31 HIS 27 HB3 0.01 0.08 -0.06 -0.04 3.20 3.19 1nhnA31 HIS 27 HD2 0.01 -0.07 -0.42 -0.04 6.97 6.45 1nhnA31 HIS 27 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 1nhnA31 PRO 28 HA 0.05 0.09 0.60 -0.51 4.44 4.67 1nhnA31 PRO 28 HB2 0.01 -0.01 0.19 -0.04 2.28 2.43 1nhnA31 PRO 28 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1nhnA31 PRO 28 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1nhnA31 PRO 28 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 1nhnA31 PRO 28 HD2 0.03 0.29 -0.19 -0.04 3.68 3.77 1nhnA31 PRO 28 HD3 -0.02 0.16 -0.43 -0.04 3.65 3.32 1nhnA31 GLY 29 H 0.12 0.36 -0.23 -0.55 8.43 8.13 1nhnA31 GLY 29 HA2 0.03 0.09 0.46 -0.51 4.01 4.08 1nhnA31 GLY 29 HA3 0.03 0.01 0.21 -0.51 4.01 3.75 1nhnA31 LEU 30 H 0.12 0.25 0.22 -0.55 8.37 8.41 1nhnA31 LEU 30 HA -0.05 0.15 0.78 -0.75 4.35 4.48 1nhnA31 LEU 30 HB2 -0.63 0.11 0.14 -0.04 1.64 1.22 1nhnA31 LEU 30 HB3 -0.27 -0.26 0.29 -0.04 1.64 1.36 1nhnA31 LEU 30 HG -0.07 0.04 0.02 -0.04 1.64 1.60 1nhnA31 LEU 30 HD13 -0.32 -0.01 -0.01 -0.04 0.93 0.54 1nhnA31 LEU 30 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 1nhnA31 SER 31 H -0.08 0.01 0.32 -0.55 8.46 8.16 1nhnA31 SER 31 HA 0.00 0.35 0.84 -0.75 4.49 4.92 1nhnA31 SER 31 HB2 -0.02 0.05 0.11 -0.04 3.95 4.06 1nhnA31 SER 31 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 1nhnA31 ILE 32 H 0.00 0.34 0.16 -0.55 8.25 8.20 1nhnA31 ILE 32 HA -0.01 0.11 0.60 -0.75 4.18 4.13 1nhnA31 ILE 32 HB 0.01 0.05 0.11 -0.04 1.89 2.02 1nhnA31 ILE 32 HG12 -0.00 0.03 0.16 -0.04 1.49 1.63 1nhnA31 ILE 32 HG13 -0.01 -0.01 0.10 -0.04 1.21 1.26 1nhnA31 ILE 32 HG23 0.00 0.02 -0.01 -0.04 0.93 0.91 1nhnA31 ILE 32 HD13 -0.00 0.03 0.03 -0.04 0.88 0.90 1nhnA31 GLY 33 H -0.02 -0.17 -1.04 -0.55 8.43 6.65 1nhnA31 GLY 33 HA2 0.01 0.25 0.72 -0.51 4.01 4.48 1nhnA31 GLY 33 HA3 -0.00 0.11 0.23 -0.51 4.01 3.83 1nhnA31 ASP 34 H -0.04 0.01 -0.03 -0.55 8.40 7.80 1nhnA31 ASP 34 HA -0.01 0.27 0.88 -0.75 4.63 5.02 1nhnA31 ASP 34 HB2 -0.04 0.05 0.12 -0.04 2.71 2.80 1nhnA31 ASP 34 HB3 -0.09 -0.06 0.23 -0.04 2.70 2.74 1nhnA31 VAL 35 H -0.12 0.45 0.31 -0.55 8.24 8.33 1nhnA31 VAL 35 HA -0.08 0.09 0.41 -0.75 4.13 3.80 1nhnA31 VAL 35 HB -0.05 -0.03 0.14 -0.04 2.12 2.14 1nhnA31 VAL 35 HG13 0.10 0.02 0.02 -0.04 0.97 1.07 1nhnA31 VAL 35 HG23 -0.57 0.03 0.11 -0.04 0.95 0.48 1nhnA31 ALA 36 H -0.01 -0.03 -0.71 -0.55 8.40 7.11 1nhnA31 ALA 36 HA 0.08 0.06 0.31 -0.75 4.34 4.04 1nhnA31 ALA 36 HB3 0.03 0.05 -0.22 -0.04 1.41 1.24 1nhnA31 LYS 37 H 0.02 0.17 -0.40 -0.55 8.42 7.66 1nhnA31 LYS 37 HA 0.04 0.04 0.36 -0.75 4.32 4.01 1nhnA31 LYS 37 HB2 0.01 0.04 0.19 -0.04 1.87 2.07 1nhnA31 LYS 37 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1nhnA31 LYS 37 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1nhnA31 LYS 37 HG3 0.02 0.12 0.16 -0.04 1.46 1.71 1nhnA31 LYS 37 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1nhnA31 LYS 37 HD3 0.00 -0.09 0.11 -0.04 1.68 1.67 1nhnA31 LYS 37 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1nhnA31 LYS 37 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1nhnA31 LYS 38 H 0.04 0.51 -0.40 -0.55 8.42 8.02 1nhnA31 LYS 38 HA 0.06 0.05 0.43 -0.75 4.32 4.11 1nhnA31 LYS 38 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 1nhnA31 LYS 38 HB3 0.08 0.00 0.11 -0.04 1.79 1.95 1nhnA31 LYS 38 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1nhnA31 LYS 38 HG3 0.07 -0.01 -0.01 -0.04 1.46 1.48 1nhnA31 LYS 38 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 1nhnA31 LYS 38 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 1nhnA31 LYS 38 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1nhnA31 LYS 38 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1nhnA31 LEU 39 H 0.14 0.76 0.11 -0.55 8.37 8.83 1nhnA31 LEU 39 HA 0.46 -0.01 0.37 -0.75 4.35 4.41 1nhnA31 LEU 39 HB2 0.29 0.08 0.14 -0.04 1.64 2.11 1nhnA31 LEU 39 HB3 0.44 -0.03 -0.05 -0.04 1.64 1.96 1nhnA31 LEU 39 HG 0.11 0.04 0.10 -0.04 1.64 1.85 1nhnA31 LEU 39 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1nhnA31 LEU 39 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.51 1nhnA31 GLY 40 H 0.27 0.52 -0.26 -0.55 8.43 8.41 1nhnA31 GLY 40 HA2 -0.29 -0.07 0.28 -0.51 4.01 3.43 1nhnA31 GLY 40 HA3 0.03 0.10 0.24 -0.51 4.01 3.86 1nhnA31 GLU 41 H 0.08 0.32 -0.86 -0.55 8.60 7.60 1nhnA31 GLU 41 HA -0.04 0.09 0.83 -0.75 4.29 4.42 1nhnA31 GLU 41 HB2 0.04 0.15 0.24 -0.04 2.09 2.47 1nhnA31 GLU 41 HB3 0.00 -0.07 0.02 -0.04 1.99 1.90 1nhnA31 GLU 41 HG2 0.00 0.10 -0.05 -0.04 2.34 2.35 1nhnA31 GLU 41 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 1nhnA31 MET 42 H 0.11 0.70 0.22 -0.55 8.47 8.96 1nhnA31 MET 42 HA 0.02 0.05 0.30 -0.75 4.52 4.14 1nhnA31 MET 42 HB2 0.40 -0.02 0.09 -0.04 2.15 2.58 1nhnA31 MET 42 HB3 0.25 -0.02 -0.05 -0.04 2.03 2.16 1nhnA31 MET 42 HG2 0.09 0.00 0.06 -0.04 2.63 2.74 1nhnA31 MET 42 HG3 0.13 0.20 0.03 -0.04 2.56 2.88 1nhnA31 MET 42 HE3 0.14 -0.03 -0.21 -0.04 2.10 1.96 1nhnA31 TRP 43 H 0.11 0.59 -0.41 -0.55 7.97 7.71 1nhnA31 TRP 43 HA -1.03 -0.06 0.33 -0.75 4.62 3.11 1nhnA31 TRP 43 HB2 -0.27 -0.04 0.01 -0.04 3.23 2.88 1nhnA31 TRP 43 HB3 -0.43 0.17 -0.06 -0.04 3.23 2.87 1nhnA31 TRP 43 HD1 -0.30 0.10 -0.16 -0.04 7.22 6.82 1nhnA31 TRP 43 HE1 -0.07 0.03 -0.07 -0.04 10.20 10.05 1nhnA31 TRP 43 HE3 -1.29 0.03 0.01 -0.04 7.59 6.30 1nhnA31 TRP 43 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.35 1nhnA31 TRP 43 HZ3 -0.51 -0.02 0.02 -0.04 7.13 6.58 1nhnA31 TRP 43 HH2 -0.07 -0.01 0.07 -0.04 7.19 7.14 1nhnA31 ASN 44 H -0.14 0.61 -0.18 -0.55 8.53 8.28 1nhnA31 ASN 44 HA -0.43 0.03 0.60 -0.75 4.76 4.21 1nhnA31 ASN 44 HB2 -0.11 0.09 0.12 -0.04 2.88 2.94 1nhnA31 ASN 44 HB3 -0.13 -0.05 0.08 -0.04 2.79 2.65 1nhnA31 ASN 44 HD21 -0.07 -0.01 0.25 -0.04 7.03 7.16 1nhnA31 ASN 44 HD22 -0.09 0.12 0.19 -0.04 7.74 7.92 1nhnA31 ASN 45 H -0.17 0.33 -0.17 -0.55 8.53 7.97 1nhnA31 ASN 45 HA -0.14 0.08 0.56 -0.75 4.76 4.51 1nhnA31 ASN 45 HB2 -0.06 -0.03 0.10 -0.04 2.88 2.84 1nhnA31 ASN 45 HB3 -0.06 -0.02 0.15 -0.04 2.79 2.82 1nhnA31 ASN 45 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.85 1nhnA31 ASN 45 HD22 -0.08 0.04 -0.10 -0.04 7.74 7.56 1nhnA31 THR 46 H -0.39 0.13 -0.90 -0.55 8.28 6.57 1nhnA31 THR 46 HA -0.18 0.17 0.60 -0.75 4.39 4.23 1nhnA31 THR 46 HB -0.67 0.12 0.07 -0.04 4.32 3.80 1nhnA31 THR 46 HG23 -0.86 -0.05 0.05 -0.04 1.22 0.32 1nhnA31 ALA 47 H -0.26 0.09 0.12 -0.55 8.40 7.81 1nhnA31 ALA 47 HA -0.10 0.34 0.71 -0.75 4.34 4.54 1nhnA31 ALA 47 HB3 -0.07 0.00 0.14 -0.04 1.41 1.45 1nhnA31 ALA 48 H -0.27 0.21 -0.45 -0.55 8.40 7.35 1nhnA31 ALA 48 HA -0.27 0.04 0.29 -0.75 4.34 3.65 1nhnA31 ALA 48 HB3 -0.14 0.08 0.00 -0.04 1.41 1.32 1nhnA31 ASP 49 H -0.17 -0.39 -1.07 -0.55 8.40 6.23 1nhnA31 ASP 49 HA -0.07 0.15 0.71 -0.75 4.63 4.67 1nhnA31 ASP 49 HB2 -0.05 0.12 -0.01 -0.04 2.71 2.73 1nhnA31 ASP 49 HB3 -0.05 0.02 0.03 -0.04 2.70 2.67 1nhnA31 ASP 50 H -0.18 -0.30 -0.05 -0.55 8.40 7.32 1nhnA31 ASP 50 HA -0.01 0.23 0.63 -0.75 4.63 4.73 1nhnA31 ASP 50 HB2 -0.21 -0.19 0.13 -0.04 2.71 2.40 1nhnA31 ASP 50 HB3 -0.34 0.05 0.06 -0.04 2.70 2.43 1nhnA31 LYS 51 H -0.25 -0.00 -0.26 -0.55 8.42 7.35 1nhnA31 LYS 51 HA -0.31 0.13 0.52 -0.75 4.32 3.91 1nhnA31 LYS 51 HB2 -0.19 0.00 -0.01 -0.04 1.87 1.64 1nhnA31 LYS 51 HB3 -0.15 0.07 -0.02 -0.04 1.79 1.66 1nhnA31 LYS 51 HG2 -0.74 -0.21 0.02 -0.04 1.46 0.48 1nhnA31 LYS 51 HG3 -0.45 0.08 0.03 -0.04 1.46 1.07 1nhnA31 LYS 51 HD2 -0.82 -0.05 0.01 -0.04 1.69 0.78 1nhnA31 LYS 51 HD3 -2.54 0.10 0.05 -0.04 1.68 -0.75 1nhnA31 LYS 51 HE2 -0.91 0.01 0.00 -0.04 2.99 2.04 1nhnA31 LYS 51 HE3 -0.72 0.07 0.15 -0.04 2.99 2.45 1nhnA31 GLN 52 H -0.06 -0.00 -0.32 -0.55 8.47 7.55 1nhnA31 GLN 52 HA 0.05 0.02 0.26 -0.75 4.36 3.94 1nhnA31 GLN 52 HB2 0.01 0.27 0.04 -0.04 2.15 2.43 1nhnA31 GLN 52 HB3 0.03 0.03 -0.02 -0.04 2.02 2.03 1nhnA31 GLN 52 HG2 -0.01 0.08 0.05 -0.04 2.40 2.48 1nhnA31 GLN 52 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1nhnA31 GLN 52 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.92 1nhnA31 GLN 52 HE22 -0.06 0.02 -0.06 -0.04 7.69 7.55 1nhnA31 PRO 53 HA 0.12 0.07 0.44 -0.51 4.44 4.57 1nhnA31 PRO 53 HB2 0.25 0.03 0.00 -0.04 2.28 2.52 1nhnA31 PRO 53 HB3 0.14 0.06 0.09 -0.04 2.02 2.26 1nhnA31 PRO 53 HG2 0.37 0.17 0.07 -0.04 2.03 2.60 1nhnA31 PRO 53 HG3 0.17 0.07 0.10 -0.04 2.03 2.33 1nhnA31 PRO 53 HD2 0.05 -0.16 -0.47 -0.04 3.68 3.07 1nhnA31 PRO 53 HD3 0.07 0.22 0.11 -0.04 3.65 4.00 1nhnA31 TYR 54 H 0.62 0.35 -0.14 -0.55 8.29 8.57 1nhnA31 TYR 54 HA 0.15 -0.02 0.39 -0.75 4.56 4.32 1nhnA31 TYR 54 HB2 0.48 0.18 0.28 -0.04 3.06 3.95 1nhnA31 TYR 54 HB3 0.28 -0.13 0.19 -0.04 2.98 3.28 1nhnA31 TYR 54 HD2 0.25 -0.02 0.15 -0.04 7.15 7.49 1nhnA31 TYR 54 HE2 0.40 -0.05 0.01 -0.04 6.85 7.18 1nhnA31 GLU 55 H 0.30 0.79 -0.18 -0.55 8.60 8.97 1nhnA31 GLU 55 HA 0.18 -0.09 0.38 -0.75 4.29 4.00 1nhnA31 GLU 55 HB2 0.12 0.20 0.13 -0.04 2.09 2.50 1nhnA31 GLU 55 HB3 0.11 -0.02 -0.04 -0.04 1.99 1.99 1nhnA31 GLU 55 HG2 0.29 -0.04 -0.02 -0.04 2.34 2.54 1nhnA31 GLU 55 HG3 0.12 -0.10 -0.41 -0.04 2.34 1.91 1nhnA31 LYS 56 H 0.11 0.61 0.04 -0.55 8.42 8.62 1nhnA31 LYS 56 HA 0.06 -0.02 0.35 -0.75 4.32 3.95 1nhnA31 LYS 56 HB2 0.07 0.13 0.15 -0.04 1.87 2.18 1nhnA31 LYS 56 HB3 0.05 -0.03 0.02 -0.04 1.79 1.79 1nhnA31 LYS 56 HG2 0.05 -0.04 0.07 -0.04 1.46 1.49 1nhnA31 LYS 56 HG3 0.06 0.12 0.07 -0.04 1.46 1.67 1nhnA31 LYS 56 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1nhnA31 LYS 56 HD3 0.04 -0.00 0.00 -0.04 1.68 1.69 1nhnA31 LYS 56 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1nhnA31 LYS 56 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1nhnA31 LYS 57 H 0.09 0.37 -0.62 -0.55 8.42 7.71 1nhnA31 LYS 57 HA 0.03 0.06 0.54 -0.75 4.32 4.20 1nhnA31 LYS 57 HB2 0.04 0.01 0.26 -0.04 1.87 2.14 1nhnA31 LYS 57 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1nhnA31 LYS 57 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1nhnA31 LYS 57 HG3 0.06 0.28 0.04 -0.04 1.46 1.81 1nhnA31 LYS 57 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1nhnA31 LYS 57 HD3 -0.03 -0.08 -0.03 -0.04 1.68 1.50 1nhnA31 LYS 57 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1nhnA31 LYS 57 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.89 1nhnA31 ALA 58 H 0.07 0.58 0.23 -0.55 8.40 8.73 1nhnA31 ALA 58 HA -0.00 -0.02 0.32 -0.75 4.34 3.89 1nhnA31 ALA 58 HB3 0.06 -0.03 -0.03 -0.04 1.41 1.37 1nhnA31 ALA 59 H 0.06 0.76 -0.23 -0.55 8.40 8.44 1nhnA31 ALA 59 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 1nhnA31 ALA 59 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.36 1nhnA31 LYS 60 H 0.03 0.47 -0.20 -0.55 8.42 8.17 1nhnA31 LYS 60 HA 0.02 -0.02 0.41 -0.75 4.32 3.98 1nhnA31 LYS 60 HB2 0.02 0.21 0.28 -0.04 1.87 2.35 1nhnA31 LYS 60 HB3 0.02 0.03 0.23 -0.04 1.79 2.03 1nhnA31 LYS 60 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1nhnA31 LYS 60 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 1nhnA31 LYS 60 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1nhnA31 LYS 60 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 1nhnA31 LYS 60 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1nhnA31 LYS 60 HE3 0.02 0.09 0.06 -0.04 2.99 3.12 1nhnA31 LEU 61 H 0.01 0.57 -0.12 -0.55 8.37 8.28 1nhnA31 LEU 61 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 1nhnA31 LEU 61 HB2 -0.03 0.14 0.13 -0.04 1.64 1.83 1nhnA31 LEU 61 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1nhnA31 LEU 61 HG -0.00 0.20 0.06 -0.04 1.64 1.86 1nhnA31 LEU 61 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.77 1nhnA31 LEU 61 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1nhnA31 LYS 62 H -0.01 0.75 0.05 -0.55 8.42 8.65 1nhnA31 LYS 62 HA -0.03 -0.01 0.49 -0.75 4.32 4.01 1nhnA31 LYS 62 HB2 -0.11 -0.08 0.07 -0.04 1.87 1.70 1nhnA31 LYS 62 HB3 -0.10 0.15 0.10 -0.04 1.79 1.90 1nhnA31 LYS 62 HG2 -0.01 0.21 0.06 -0.04 1.46 1.68 1nhnA31 LYS 62 HG3 0.00 0.02 -0.12 -0.04 1.46 1.32 1nhnA31 LYS 62 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.54 1nhnA31 LYS 62 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 1nhnA31 LYS 62 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 1nhnA31 LYS 62 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1nhnA31 GLU 63 H 0.02 0.51 -0.32 -0.55 8.60 8.27 1nhnA31 GLU 63 HA 0.05 -0.02 0.43 -0.75 4.29 3.99 1nhnA31 GLU 63 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 1nhnA31 GLU 63 HB3 0.03 0.15 0.27 -0.04 1.99 2.39 1nhnA31 GLU 63 HG2 0.03 -0.00 -0.24 -0.04 2.34 2.09 1nhnA31 GLU 63 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.27 1nhnA31 LYS 64 H 0.04 0.65 0.00 -0.55 8.42 8.56 1nhnA31 LYS 64 HA 0.03 -0.03 0.35 -0.75 4.32 3.92 1nhnA31 LYS 64 HB2 0.03 0.05 0.17 -0.04 1.87 2.08 1nhnA31 LYS 64 HB3 0.04 0.14 0.19 -0.04 1.79 2.12 1nhnA31 LYS 64 HG2 0.01 -0.06 -0.17 -0.04 1.46 1.20 1nhnA31 LYS 64 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1nhnA31 LYS 64 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1nhnA31 LYS 64 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1nhnA31 LYS 64 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1nhnA31 LYS 64 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nhnA31 TYR 65 H 0.14 0.49 -0.31 -0.55 8.29 8.06 1nhnA31 TYR 65 HA -0.02 -0.05 0.35 -0.75 4.56 4.09 1nhnA31 TYR 65 HB2 -0.03 0.03 0.09 -0.04 3.06 3.12 1nhnA31 TYR 65 HB3 -0.02 0.28 0.24 -0.04 2.98 3.44 1nhnA31 TYR 65 HD2 -0.02 0.01 -0.19 -0.04 7.15 6.90 1nhnA31 TYR 65 HE2 -0.02 -0.02 -0.36 -0.04 6.85 6.41 1nhnA31 GLU 66 H 0.32 0.62 0.05 -0.55 8.60 9.04 1nhnA31 GLU 66 HA 0.17 -0.05 0.37 -0.75 4.29 4.02 1nhnA31 GLU 66 HB2 0.09 0.17 0.14 -0.04 2.09 2.45 1nhnA31 GLU 66 HB3 0.08 -0.07 0.08 -0.04 1.99 2.04 1nhnA31 GLU 66 HG2 0.18 -0.08 0.10 -0.04 2.34 2.50 1nhnA31 GLU 66 HG3 0.16 0.34 0.19 -0.04 2.34 2.98 1nhnA31 LYS 67 H 0.05 0.48 -0.58 -0.55 8.42 7.81 1nhnA31 LYS 67 HA 0.01 0.06 0.65 -0.75 4.32 4.28 1nhnA31 LYS 67 HB2 0.02 0.18 0.21 -0.04 1.87 2.24 1nhnA31 LYS 67 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 1nhnA31 LYS 67 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.39 1nhnA31 LYS 67 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1nhnA31 LYS 67 HD2 0.04 -0.11 -0.17 -0.04 1.69 1.40 1nhnA31 LYS 67 HD3 0.04 0.26 -0.10 -0.04 1.68 1.84 1nhnA31 LYS 67 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1nhnA31 LYS 67 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1nhnA31 ASP 68 H -0.02 0.76 0.28 -0.55 8.40 8.87 1nhnA31 ASP 68 HA -0.02 0.01 0.46 -0.75 4.63 4.33 1nhnA31 ASP 68 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1nhnA31 ASP 68 HB3 -0.09 0.02 0.00 -0.04 2.70 2.59 1nhnA31 ILE 69 H -0.11 0.60 -0.36 -0.55 8.25 7.83 1nhnA31 ILE 69 HA -0.10 0.05 0.62 -0.75 4.18 3.99 1nhnA31 ILE 69 HB -0.54 0.17 -0.14 -0.04 1.89 1.34 1nhnA31 ILE 69 HG12 -0.54 -0.00 -0.08 -0.04 1.49 0.83 1nhnA31 ILE 69 HG13 -0.57 -0.00 -0.10 -0.04 1.21 0.49 1nhnA31 ILE 69 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.83 1nhnA31 ILE 69 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1nhnA31 ALA 70 H -0.03 0.42 -0.12 -0.55 8.40 8.12 1nhnA31 ALA 70 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1nhnA31 ALA 70 HB3 0.01 0.06 0.21 -0.04 1.41 1.64 1nhnA31 ALA 71 H 0.00 0.30 -0.68 -0.55 8.40 7.47 1nhnA31 ALA 71 HA -0.00 0.05 0.43 -0.75 4.34 4.07 1nhnA31 ALA 71 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1nhnA31 TYR 72 H 0.10 0.46 -0.03 -0.55 8.29 8.26 1nhnA31 TYR 72 HA -0.03 -0.04 0.42 -0.75 4.56 4.16 1nhnA31 TYR 72 HB2 -0.06 -0.03 0.25 -0.04 3.06 3.17 1nhnA31 TYR 72 HB3 -0.08 0.14 0.28 -0.04 2.98 3.28 1nhnA31 TYR 72 HD2 -0.04 0.01 0.03 -0.04 7.15 7.11 1nhnA31 TYR 72 HE2 -0.02 0.00 0.00 -0.04 6.85 6.79 1nhnA31 ARG 73 H 0.03 0.56 -0.33 -0.55 8.46 8.16 1nhnA31 ARG 73 HA -0.22 0.05 0.51 -0.75 4.34 3.92 1nhnA31 ARG 73 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 1nhnA31 ARG 73 HB3 -0.01 0.10 0.05 -0.04 1.80 1.90 1nhnA31 ARG 73 HG2 -0.04 0.03 -0.09 -0.04 1.67 1.52 1nhnA31 ARG 73 HG3 -0.03 -0.04 0.06 -0.04 1.67 1.61 1nhnA31 ARG 73 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 1nhnA31 ARG 73 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 1nhnA31 ALA 74 H -0.05 0.25 -0.33 -0.55 8.40 7.72 1nhnA31 ALA 74 HA -0.04 0.01 0.55 -0.75 4.34 4.10 1nhnA31 ALA 74 HB3 -0.02 -0.01 0.21 -0.04 1.41 1.55 1nhnA31 LYS 75 H -0.11 0.25 -0.50 -0.55 8.42 7.50 1nhnA31 LYS 75 HA -0.05 -0.02 0.63 -0.75 4.32 4.13 1nhnA31 LYS 75 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.79 1nhnA31 LYS 75 HB3 -0.14 0.25 0.13 -0.04 1.79 2.00 1nhnA31 LYS 75 HG2 -0.08 0.06 -0.15 -0.04 1.46 1.25 1nhnA31 LYS 75 HG3 -0.04 -0.17 0.09 -0.04 1.46 1.30 1nhnA31 LYS 75 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1nhnA31 LYS 75 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1nhnA31 LYS 75 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1nhnA31 LYS 75 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 1nhnA31 GLY 76 H -0.05 0.06 0.10 -0.55 8.43 8.00 1nhnA31 GLY 76 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.80 1nhnA31 GLY 76 HA3 -0.07 0.24 0.75 -0.51 4.01 4.43 1nhnA31 LYS 77 H -0.04 0.23 -0.37 -0.55 8.42 7.68 1nhnA31 LYS 77 HA -0.02 0.16 0.73 -0.75 4.32 4.44 1nhnA31 LYS 77 HB2 -0.03 0.07 0.01 -0.04 1.87 1.87 1nhnA31 LYS 77 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1nhnA31 LYS 77 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1nhnA31 LYS 77 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1nhnA31 LYS 77 HD2 -0.02 0.05 -0.07 -0.04 1.69 1.61 1nhnA31 LYS 77 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.56 1nhnA31 LYS 77 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1nhnA31 LYS 77 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1nhnA31 PRO 78 HA -0.01 0.09 0.22 -0.51 4.44 4.23 1nhnA31 PRO 78 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 1nhnA31 PRO 78 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 1nhnA31 PRO 78 HG2 -0.02 -0.12 0.09 -0.04 2.03 1.94 1nhnA31 PRO 78 HG3 -0.02 0.20 0.11 -0.04 2.03 2.28 1nhnA31 PRO 78 HD2 -0.03 -0.19 0.18 -0.04 3.68 3.59 1nhnA31 PRO 78 HD3 -0.03 0.27 0.22 -0.04 3.65 4.08 1nhnA31 ASP 79 H -0.02 0.02 -0.41 -0.55 8.40 7.45 1nhnA31 ASP 79 HA -0.01 -0.05 0.21 -0.75 4.63 4.02 1nhnA31 ASP 79 HB2 -0.01 -0.04 0.02 -0.04 2.71 2.64 1nhnA31 ASP 79 HB3 -0.01 -0.02 -0.11 -0.04 2.70 2.51 1nhnA31 ALA 80 H -0.01 0.01 -0.15 -0.55 8.40 7.71 1nhnA31 ALA 80 HA -0.01 0.17 0.50 -0.75 4.34 4.25 1nhnA31 ALA 80 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 1nhnA31 ALA 81 H -0.01 0.67 0.25 -0.55 8.40 8.77 1nhnA31 ALA 81 HA -0.00 0.18 0.63 -0.75 4.34 4.39 1nhnA31 ALA 81 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32