============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 -48.940 2.880 -39.786 -99.200 -91.000 TYR 7 0.840 -42.623 7.451 -46.016 -99.200 -91.000 HIS 12 0.900 -49.097 15.453 -34.314 -99.200 -91.000 TYR 21 0.840 -52.795 29.319 -22.020 -99.200 -91.000 TRP 36 1.040 -54.123 28.661 -36.036 -99.200 -91.000 TRP6 36 1.020 -53.107 30.768 -36.358 -99.200 -91.000 TYR 64 0.840 -31.369 20.991 -32.096 -99.200 -91.000 TYR 70 0.840 -44.053 23.673 -28.564 -99.200 -91.000 TYR 72 0.840 -55.586 28.247 -30.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hkzH1 ILE 9 HA 0.01 -0.08 0.18 -0.75 4.18 3.54 3hkzH1 ILE 9 HB 0.03 -0.00 0.10 -0.04 1.89 1.97 3hkzH1 ILE 9 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 3hkzH1 ILE 9 HG13 0.01 -0.01 0.02 -0.04 1.21 1.20 3hkzH1 ILE 9 HG23 0.02 0.00 -0.02 -0.04 0.93 0.90 3hkzH1 ILE 9 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 3hkzH1 ASP 10 H 0.01 0.07 0.05 -0.55 8.40 7.98 3hkzH1 ASP 10 HA -0.01 0.01 0.42 -0.75 4.63 4.29 3hkzH1 ASP 10 HB2 -0.01 -0.02 -0.04 -0.04 2.71 2.61 3hkzH1 ASP 10 HB3 0.01 0.15 -0.11 -0.04 2.70 2.72 3hkzH1 PRO 11 HA 0.02 0.18 0.57 -0.51 4.44 4.69 3hkzH1 PRO 11 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.15 3hkzH1 PRO 11 HB3 0.02 0.05 0.02 -0.04 2.02 2.06 3hkzH1 PRO 11 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.96 3hkzH1 PRO 11 HG3 -0.02 0.11 -0.08 -0.04 2.03 2.00 3hkzH1 PRO 11 HD2 -0.04 0.06 0.25 -0.04 3.68 3.91 3hkzH1 PRO 11 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 3hkzH1 ARG 12 H -0.07 0.14 -0.04 -0.55 8.46 7.93 3hkzH1 ARG 12 HA -0.04 0.04 -0.17 -0.75 4.34 3.42 3hkzH1 ARG 12 HB2 -0.02 0.02 0.16 -0.04 1.90 2.01 3hkzH1 ARG 12 HB3 -0.07 -0.03 0.10 -0.04 1.80 1.76 3hkzH1 ARG 12 HG2 -0.07 0.01 -0.09 -0.04 1.67 1.47 3hkzH1 ARG 12 HG3 -0.04 0.02 -0.01 -0.04 1.67 1.60 3hkzH1 ARG 12 HD2 -0.07 0.03 0.05 -0.04 3.22 3.20 3hkzH1 ARG 12 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.12 3hkzH1 ILE 13 H -0.25 0.90 0.66 -0.55 8.25 9.02 3hkzH1 ILE 13 HA -0.07 0.20 0.89 -0.75 4.18 4.45 3hkzH1 ILE 13 HB -0.13 -0.00 -0.01 -0.04 1.89 1.70 3hkzH1 ILE 13 HG12 0.04 -0.04 -0.04 -0.04 1.49 1.41 3hkzH1 ILE 13 HG13 0.09 -0.04 -0.37 -0.04 1.21 0.85 3hkzH1 ILE 13 HG23 -0.92 -0.03 -0.08 -0.04 0.93 -0.14 3hkzH1 ILE 13 HD13 0.02 -0.00 0.05 -0.04 0.88 0.91 3hkzH1 HIS 14 H -0.16 0.43 0.28 -0.55 8.41 8.42 3hkzH1 HIS 14 HA 0.07 -0.03 0.01 -0.75 4.63 3.93 3hkzH1 HIS 14 HB2 0.04 0.02 0.24 -0.04 3.26 3.53 3hkzH1 HIS 14 HB3 0.05 -0.03 0.03 -0.04 3.20 3.21 3hkzH1 HIS 14 HD2 0.02 0.08 0.09 -0.04 6.97 7.11 3hkzH1 HIS 14 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 3hkzH1 TYR 15 H 0.23 0.19 0.19 -0.55 8.29 8.35 3hkzH1 TYR 15 HA 0.04 0.01 0.36 -0.75 4.56 4.22 3hkzH1 TYR 15 HB2 0.05 -0.01 -0.13 -0.04 3.06 2.93 3hkzH1 TYR 15 HB3 0.04 -0.23 0.44 -0.04 2.98 3.19 3hkzH1 TYR 15 HD2 0.02 -0.03 0.06 -0.04 7.15 7.17 3hkzH1 TYR 15 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 3hkzH1 LEU 16 H 0.26 0.11 0.15 -0.55 8.37 8.34 3hkzH1 LEU 16 HA -0.11 0.02 0.16 -0.75 4.35 3.66 3hkzH1 LEU 16 HB2 0.10 -0.08 0.15 -0.04 1.64 1.77 3hkzH1 LEU 16 HB3 0.03 0.00 -0.04 -0.04 1.64 1.60 3hkzH1 LEU 16 HG 0.29 -0.04 0.10 -0.04 1.64 1.94 3hkzH1 LEU 16 HD13 0.14 0.01 0.04 -0.04 0.93 1.08 3hkzH1 LEU 16 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 3hkzH1 VAL 17 H 0.07 0.04 -0.14 -0.55 8.24 7.65 3hkzH1 VAL 17 HA 0.07 -0.00 0.21 -0.75 4.13 3.65 3hkzH1 VAL 17 HB 0.06 -0.07 -0.03 -0.04 2.12 2.04 3hkzH1 VAL 17 HG13 0.04 0.00 -0.35 -0.04 0.97 0.62 3hkzH1 VAL 17 HG23 0.08 -0.01 -0.23 -0.04 0.95 0.74 3hkzH1 PRO 18 HA -0.00 0.19 0.70 -0.51 4.44 4.82 3hkzH1 PRO 18 HB2 -0.06 -0.02 -0.04 -0.04 2.28 2.12 3hkzH1 PRO 18 HB3 -0.03 -0.01 0.19 -0.04 2.02 2.12 3hkzH1 PRO 18 HG2 -0.05 -0.06 -0.01 -0.04 2.03 1.87 3hkzH1 PRO 18 HG3 -0.03 0.09 0.05 -0.04 2.03 2.11 3hkzH1 PRO 18 HD2 0.03 -0.01 0.10 -0.04 3.68 3.76 3hkzH1 PRO 18 HD3 0.03 0.01 -0.04 -0.04 3.65 3.61 3hkzH1 LYS 19 H -0.01 0.14 0.16 -0.55 8.42 8.15 3hkzH1 LYS 19 HA 0.13 0.05 0.09 -0.75 4.32 3.84 3hkzH1 LYS 19 HB2 0.00 -0.02 0.19 -0.04 1.87 2.00 3hkzH1 LYS 19 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 3hkzH1 LYS 19 HG2 0.00 -0.04 0.09 -0.04 1.46 1.47 3hkzH1 LYS 19 HG3 0.02 0.24 0.04 -0.04 1.46 1.72 3hkzH1 LYS 19 HD2 -0.00 -0.14 0.19 -0.04 1.69 1.70 3hkzH1 LYS 19 HD3 -0.00 -0.06 0.12 -0.04 1.68 1.69 3hkzH1 LYS 19 HE2 -0.01 -0.09 0.11 -0.04 2.99 2.96 3hkzH1 LYS 19 HE3 -0.02 0.04 0.18 -0.04 2.99 3.15 3hkzH1 HIS 20 H 0.28 0.11 0.16 -0.55 8.41 8.41 3hkzH1 HIS 20 HA -0.03 0.09 0.72 -0.75 4.63 4.65 3hkzH1 HIS 20 HB2 -0.01 0.03 -0.03 -0.04 3.26 3.21 3hkzH1 HIS 20 HB3 -0.01 -0.11 -0.00 -0.04 3.20 3.04 3hkzH1 HIS 20 HD2 -0.00 -0.08 -0.12 -0.04 6.97 6.73 3hkzH1 HIS 20 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.63 3hkzH1 GLU 21 H 0.08 0.17 0.08 -0.55 8.60 8.38 3hkzH1 GLU 21 HA 0.04 0.07 0.55 -0.75 4.29 4.20 3hkzH1 GLU 21 HB2 0.01 0.23 0.05 -0.04 2.09 2.34 3hkzH1 GLU 21 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.91 3hkzH1 GLU 21 HG2 0.02 -0.02 0.12 -0.04 2.34 2.42 3hkzH1 GLU 21 HG3 0.01 0.13 -0.38 -0.04 2.34 2.06 3hkzH1 VAL 22 H 0.03 0.19 0.08 -0.55 8.24 7.99 3hkzH1 VAL 22 HA 0.03 0.02 0.61 -0.75 4.13 4.04 3hkzH1 VAL 22 HB 0.02 -0.02 0.03 -0.04 2.12 2.10 3hkzH1 VAL 22 HG13 0.01 0.05 0.03 -0.04 0.97 1.03 3hkzH1 VAL 22 HG23 0.01 0.04 -0.04 -0.04 0.95 0.92 3hkzH1 LEU 23 H 0.04 0.25 0.10 -0.55 8.37 8.22 3hkzH1 LEU 23 HA 0.05 0.08 0.51 -0.75 4.35 4.23 3hkzH1 LEU 23 HB2 0.06 0.54 0.26 -0.04 1.64 2.45 3hkzH1 LEU 23 HB3 0.05 -0.24 -0.15 -0.04 1.64 1.27 3hkzH1 LEU 23 HG 0.11 -0.01 -0.15 -0.04 1.64 1.55 3hkzH1 LEU 23 HD13 0.14 0.03 -0.22 -0.04 0.93 0.83 3hkzH1 LEU 23 HD23 0.08 -0.03 -0.24 -0.04 0.89 0.66 3hkzH1 ASN 24 H 0.03 0.22 0.09 -0.55 8.53 8.34 3hkzH1 ASN 24 HA 0.02 0.22 0.84 -0.75 4.76 5.09 3hkzH1 ASN 24 HB2 0.02 0.05 0.21 -0.04 2.88 3.12 3hkzH1 ASN 24 HB3 0.02 -0.06 0.24 -0.04 2.79 2.94 3hkzH1 ASN 24 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 3hkzH1 ASN 24 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 3hkzH1 ILE 25 H 0.05 0.43 -0.27 -0.55 8.25 7.91 3hkzH1 ILE 25 HA 0.09 -0.04 0.43 -0.75 4.18 3.91 3hkzH1 ILE 25 HB 0.01 0.02 -0.14 -0.04 1.89 1.74 3hkzH1 ILE 25 HG12 0.02 0.04 0.12 -0.04 1.49 1.63 3hkzH1 ILE 25 HG13 0.01 0.06 0.04 -0.04 1.21 1.27 3hkzH1 ILE 25 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 3hkzH1 ILE 25 HD13 0.10 -0.00 0.13 -0.04 0.88 1.06 3hkzH1 ASP 26 H 0.02 0.28 0.03 -0.55 8.40 8.17 3hkzH1 ASP 26 HA 0.01 0.06 0.60 -0.75 4.63 4.55 3hkzH1 ASP 26 HB2 0.01 0.09 0.24 -0.04 2.71 3.01 3hkzH1 ASP 26 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 3hkzH1 GLU 27 H 0.03 0.49 -0.04 -0.55 8.60 8.54 3hkzH1 GLU 27 HA 0.02 0.16 0.51 -0.75 4.29 4.23 3hkzH1 GLU 27 HB2 0.04 0.04 -0.02 -0.04 2.09 2.12 3hkzH1 GLU 27 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 3hkzH1 GLU 27 HG2 0.03 0.15 0.07 -0.04 2.34 2.55 3hkzH1 GLU 27 HG3 0.04 -0.17 -0.24 -0.04 2.34 1.92 3hkzH1 ALA 28 H 0.06 -0.07 -0.60 -0.55 8.40 7.25 3hkzH1 ALA 28 HA 0.01 0.16 0.35 -0.75 4.34 4.11 3hkzH1 ALA 28 HB3 0.14 0.02 0.16 -0.04 1.41 1.68 3hkzH1 TYR 29 H 0.42 0.22 0.12 -0.55 8.29 8.50 3hkzH1 TYR 29 HA -0.05 0.03 0.26 -0.75 4.56 4.05 3hkzH1 TYR 29 HB2 -0.02 0.06 0.08 -0.04 3.06 3.15 3hkzH1 TYR 29 HB3 -0.02 0.03 0.16 -0.04 2.98 3.11 3hkzH1 TYR 29 HD2 -0.02 -0.05 0.11 -0.04 7.15 7.15 3hkzH1 TYR 29 HE2 -0.00 0.01 0.06 -0.04 6.85 6.87 3hkzH1 LYS 30 H 0.05 0.15 -1.07 -0.55 8.42 7.00 3hkzH1 LYS 30 HA 0.02 0.09 0.71 -0.75 4.32 4.39 3hkzH1 LYS 30 HB2 0.02 0.14 0.03 -0.04 1.87 2.03 3hkzH1 LYS 30 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 3hkzH1 LYS 30 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 3hkzH1 LYS 30 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3hkzH1 LYS 30 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 3hkzH1 LYS 30 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3hkzH1 LYS 30 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 3hkzH1 LYS 30 HE3 0.01 0.30 0.02 -0.04 2.99 3.28 3hkzH1 ILE 31 H -0.04 0.71 0.13 -0.55 8.25 8.50 3hkzH1 ILE 31 HA -0.08 0.06 0.53 -0.75 4.18 3.94 3hkzH1 ILE 31 HB -0.12 0.25 0.24 -0.04 1.89 2.22 3hkzH1 ILE 31 HG12 -0.08 -0.02 0.04 -0.04 1.49 1.39 3hkzH1 ILE 31 HG13 -0.23 -0.01 0.00 -0.04 1.21 0.94 3hkzH1 ILE 31 HG23 -0.36 -0.02 -0.18 -0.04 0.93 0.32 3hkzH1 ILE 31 HD13 -0.22 -0.01 -0.03 -0.04 0.88 0.58 3hkzH1 LEU 32 H -0.10 0.16 -0.23 -0.55 8.37 7.64 3hkzH1 LEU 32 HA -0.13 0.11 0.45 -0.75 4.35 4.03 3hkzH1 LEU 32 HB2 -0.10 -0.03 0.03 -0.04 1.64 1.50 3hkzH1 LEU 32 HB3 -0.13 0.21 -0.02 -0.04 1.64 1.66 3hkzH1 LEU 32 HG -0.23 -0.01 -0.16 -0.04 1.64 1.19 3hkzH1 LEU 32 HD13 -0.50 -0.02 -0.19 -0.04 0.93 0.18 3hkzH1 LEU 32 HD23 -0.25 0.01 -0.32 -0.04 0.89 0.29 3hkzH1 LYS 33 H -0.02 0.22 -0.48 -0.55 8.42 7.59 3hkzH1 LYS 33 HA -0.01 0.04 0.50 -0.75 4.32 4.10 3hkzH1 LYS 33 HB2 -0.01 0.22 0.18 -0.04 1.87 2.23 3hkzH1 LYS 33 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 3hkzH1 LYS 33 HG2 0.02 -0.08 0.09 -0.04 1.46 1.46 3hkzH1 LYS 33 HG3 0.04 0.62 0.35 -0.04 1.46 2.43 3hkzH1 LYS 33 HD2 0.01 0.01 0.11 -0.04 1.69 1.77 3hkzH1 LYS 33 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 3hkzH1 LYS 33 HE2 0.04 -0.03 -0.27 -0.04 2.99 2.69 3hkzH1 LYS 33 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 3hkzH1 GLU 34 H -0.04 0.30 -0.32 -0.55 8.60 8.00 3hkzH1 GLU 34 HA -0.02 0.11 0.57 -0.75 4.29 4.19 3hkzH1 GLU 34 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 3hkzH1 GLU 34 HB3 -0.03 0.04 0.08 -0.04 1.99 2.03 3hkzH1 GLU 34 HG2 -0.02 0.00 0.15 -0.04 2.34 2.44 3hkzH1 GLU 34 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 3hkzH1 LEU 35 H -0.06 0.13 -0.77 -0.55 8.37 7.13 3hkzH1 LEU 35 HA -0.05 0.15 0.68 -0.75 4.35 4.38 3hkzH1 LEU 35 HB2 -0.11 0.17 0.09 -0.04 1.64 1.75 3hkzH1 LEU 35 HB3 -0.09 -0.05 0.11 -0.04 1.64 1.57 3hkzH1 LEU 35 HG -0.09 0.03 -0.06 -0.04 1.64 1.47 3hkzH1 LEU 35 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 3hkzH1 LEU 35 HD23 -0.04 0.01 0.09 -0.04 0.89 0.92 3hkzH1 GLY 36 H -0.04 0.22 -0.16 -0.55 8.43 7.91 3hkzH1 GLY 36 HA2 -0.03 0.03 0.35 -0.51 4.01 3.84 3hkzH1 GLY 36 HA3 -0.03 -0.05 0.31 -0.51 4.01 3.73 3hkzH1 ILE 37 H -0.07 0.22 -0.22 -0.55 8.25 7.63 3hkzH1 ILE 37 HA -0.06 0.10 0.90 -0.75 4.18 4.37 3hkzH1 ILE 37 HB -0.13 0.31 0.04 -0.04 1.89 2.06 3hkzH1 ILE 37 HG12 -0.09 0.17 -0.05 -0.04 1.49 1.48 3hkzH1 ILE 37 HG13 -0.11 -0.16 -0.08 -0.04 1.21 0.82 3hkzH1 ILE 37 HG23 -0.07 -0.01 0.08 -0.04 0.93 0.89 3hkzH1 ILE 37 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.62 3hkzH1 ARG 38 H -0.09 0.08 0.14 -0.55 8.46 8.03 3hkzH1 ARG 38 HA -0.10 0.19 0.83 -0.75 4.34 4.51 3hkzH1 ARG 38 HB2 -0.08 0.00 0.15 -0.04 1.90 1.93 3hkzH1 ARG 38 HB3 -0.11 -0.15 0.11 -0.04 1.80 1.61 3hkzH1 ARG 38 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.66 3hkzH1 ARG 38 HG3 -0.02 0.05 0.11 -0.04 1.67 1.78 3hkzH1 ARG 38 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.16 3hkzH1 ARG 38 HD3 -0.03 -0.02 -0.13 -0.04 3.22 3.00 3hkzH1 PRO 39 HA -0.23 0.17 0.41 -0.51 4.44 4.28 3hkzH1 PRO 39 HB2 0.18 0.06 -0.01 -0.04 2.28 2.47 3hkzH1 PRO 39 HB3 -0.07 0.04 0.08 -0.04 2.02 2.02 3hkzH1 PRO 39 HG2 -0.16 0.05 0.10 -0.04 2.03 1.98 3hkzH1 PRO 39 HG3 -0.66 0.02 0.05 -0.04 2.03 1.40 3hkzH1 PRO 39 HD2 -0.07 0.05 0.22 -0.04 3.68 3.83 3hkzH1 PRO 39 HD3 -0.13 0.15 0.22 -0.04 3.65 3.85 3hkzH1 GLU 40 H -0.30 0.06 -0.13 -0.55 8.60 7.68 3hkzH1 GLU 40 HA -1.18 0.07 0.29 -0.75 4.29 2.71 3hkzH1 GLU 40 HB2 -0.22 0.02 0.05 -0.04 2.09 1.90 3hkzH1 GLU 40 HB3 -0.22 -0.03 0.10 -0.04 1.99 1.79 3hkzH1 GLU 40 HG2 -0.21 -0.06 -0.08 -0.04 2.34 1.95 3hkzH1 GLU 40 HG3 -0.07 0.02 -0.15 -0.04 2.34 2.10 3hkzH1 GLN 41 H -0.34 0.05 -0.59 -0.55 8.47 7.04 3hkzH1 GLN 41 HA -0.61 0.15 0.71 -0.75 4.36 3.85 3hkzH1 GLN 41 HB2 -0.08 0.02 0.01 -0.04 2.15 2.05 3hkzH1 GLN 41 HB3 -0.09 -0.06 -0.04 -0.04 2.02 1.79 3hkzH1 GLN 41 HG2 -0.16 -0.14 0.08 -0.04 2.40 2.15 3hkzH1 GLN 41 HG3 -0.13 0.11 0.20 -0.04 2.39 2.53 3hkzH1 GLN 41 HE21 -0.01 0.00 0.02 -0.04 6.97 6.93 3hkzH1 GLN 41 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 3hkzH1 LEU 42 H -0.96 0.47 0.08 -0.55 8.37 7.41 3hkzH1 LEU 42 HA -0.10 0.01 0.11 -0.75 4.35 3.61 3hkzH1 LEU 42 HB2 -0.07 -0.08 0.13 -0.04 1.64 1.58 3hkzH1 LEU 42 HB3 -0.16 0.33 0.48 -0.04 1.64 2.24 3hkzH1 LEU 42 HG -0.23 0.15 -0.09 -0.04 1.64 1.44 3hkzH1 LEU 42 HD13 0.01 -0.06 -0.16 -0.04 0.93 0.67 3hkzH1 LEU 42 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.56 3hkzH1 PRO 43 HA 0.21 0.02 0.30 -0.51 4.44 4.46 3hkzH1 PRO 43 HB2 0.09 0.05 0.12 -0.04 2.28 2.51 3hkzH1 PRO 43 HB3 0.10 0.01 0.07 -0.04 2.02 2.17 3hkzH1 PRO 43 HG2 0.07 -0.02 0.06 -0.04 2.03 2.10 3hkzH1 PRO 43 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 3hkzH1 PRO 43 HD2 0.01 0.12 0.05 -0.04 3.68 3.83 3hkzH1 PRO 43 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 3hkzH1 TRP 44 H 0.11 -0.06 0.01 -0.55 7.97 7.48 3hkzH1 TRP 44 HA 0.13 -0.07 0.28 -0.75 4.62 4.20 3hkzH1 TRP 44 HB2 0.03 0.84 0.96 -0.04 3.23 5.01 3hkzH1 TRP 44 HB3 0.05 -0.15 0.04 -0.04 3.23 3.13 3hkzH1 TRP 44 HD1 0.14 -0.10 -0.13 -0.04 7.22 7.09 3hkzH1 TRP 44 HE1 -0.01 -0.05 -0.05 -0.04 10.20 10.05 3hkzH1 TRP 44 HE3 -0.01 0.13 -0.29 -0.04 7.59 7.39 3hkzH1 TRP 44 HZ2 -0.11 -0.11 -0.01 -0.04 7.44 7.16 3hkzH1 TRP 44 HZ3 -0.04 -0.07 -0.08 -0.04 7.13 6.90 3hkzH1 TRP 44 HH2 -0.07 -0.10 -0.07 -0.04 7.19 6.91 3hkzH1 ILE 45 H 0.22 -0.39 0.27 -0.55 8.25 7.79 3hkzH1 ILE 45 HA 0.16 0.29 0.92 -0.75 4.18 4.80 3hkzH1 ILE 45 HB 0.14 -0.00 0.08 -0.04 1.89 2.06 3hkzH1 ILE 45 HG12 0.07 0.05 0.02 -0.04 1.49 1.59 3hkzH1 ILE 45 HG13 0.10 -0.14 0.19 -0.04 1.21 1.32 3hkzH1 ILE 45 HG23 0.09 -0.06 -0.11 -0.04 0.93 0.81 3hkzH1 ILE 45 HD13 0.19 0.02 -0.03 -0.04 0.88 1.02 3hkzH1 ARG 46 H 0.10 0.19 0.13 -0.55 8.46 8.32 3hkzH1 ARG 46 HA 0.12 0.10 0.77 -0.75 4.34 4.58 3hkzH1 ARG 46 HB2 0.06 0.10 0.07 -0.04 1.90 2.09 3hkzH1 ARG 46 HB3 0.04 -0.04 -0.09 -0.04 1.80 1.67 3hkzH1 ARG 46 HG2 0.04 0.07 0.05 -0.04 1.67 1.80 3hkzH1 ARG 46 HG3 0.02 0.11 0.00 -0.04 1.67 1.76 3hkzH1 ARG 46 HD2 0.02 0.11 0.01 -0.04 3.22 3.32 3hkzH1 ARG 46 HD3 0.04 -0.38 0.14 -0.04 3.22 2.99 3hkzH1 ALA 47 H 0.07 0.10 0.20 -0.55 8.40 8.22 3hkzH1 ALA 47 HA 0.03 0.17 0.55 -0.75 4.34 4.33 3hkzH1 ALA 47 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 3hkzH1 SER 48 H 0.03 0.04 -0.06 -0.55 8.46 7.92 3hkzH1 SER 48 HA 0.01 0.17 0.38 -0.75 4.49 4.29 3hkzH1 SER 48 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 3hkzH1 SER 48 HB3 0.01 0.08 0.14 -0.04 3.93 4.11 3hkzH1 ASP 49 H 0.02 0.31 -1.07 -0.55 8.40 7.11 3hkzH1 ASP 49 HA 0.01 0.24 0.56 -0.75 4.63 4.69 3hkzH1 ASP 49 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 3hkzH1 ASP 49 HB3 0.01 -0.13 0.16 -0.04 2.70 2.69 3hkzH1 PRO 50 HA -0.01 0.11 0.17 -0.51 4.44 4.20 3hkzH1 PRO 50 HB2 -0.01 0.04 0.02 -0.04 2.28 2.30 3hkzH1 PRO 50 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 3hkzH1 PRO 50 HG2 0.00 0.00 0.01 -0.04 2.03 2.00 3hkzH1 PRO 50 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3hkzH1 PRO 50 HD2 0.01 0.04 0.23 -0.04 3.68 3.91 3hkzH1 PRO 50 HD3 0.01 0.26 0.27 -0.04 3.65 4.14 3hkzH1 VAL 51 H -0.06 -0.03 -0.83 -0.55 8.24 6.77 3hkzH1 VAL 51 HA -0.11 0.21 0.93 -0.75 4.13 4.40 3hkzH1 VAL 51 HB -0.31 -0.01 -0.06 -0.04 2.12 1.70 3hkzH1 VAL 51 HG13 -0.41 0.02 0.01 -0.04 0.97 0.55 3hkzH1 VAL 51 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.71 3hkzH1 ALA 52 H -0.07 0.32 0.15 -0.55 8.40 8.25 3hkzH1 ALA 52 HA -0.08 0.21 0.88 -0.75 4.34 4.61 3hkzH1 ALA 52 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3hkzH1 ARG 53 H -0.02 0.46 0.14 -0.55 8.46 8.48 3hkzH1 ARG 53 HA -0.01 0.05 0.32 -0.75 4.34 3.95 3hkzH1 ARG 53 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 3hkzH1 ARG 53 HB3 -0.01 -0.01 -0.24 -0.04 1.80 1.50 3hkzH1 ARG 53 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 3hkzH1 ARG 53 HG3 -0.00 0.00 -0.00 -0.04 1.67 1.63 3hkzH1 ARG 53 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.10 3hkzH1 ARG 53 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 3hkzH1 SER 54 H -0.04 -0.11 -1.06 -0.55 8.46 6.70 3hkzH1 SER 54 HA -0.02 0.05 0.50 -0.75 4.49 4.26 3hkzH1 SER 54 HB2 -0.05 0.25 0.12 -0.04 3.95 4.22 3hkzH1 SER 54 HB3 -0.06 0.08 0.02 -0.04 3.93 3.93 3hkzH1 ILE 55 H -0.05 0.20 -0.20 -0.55 8.25 7.65 3hkzH1 ILE 55 HA -0.02 0.14 0.99 -0.75 4.18 4.53 3hkzH1 ILE 55 HB -0.03 -0.02 -0.08 -0.04 1.89 1.72 3hkzH1 ILE 55 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 3hkzH1 ILE 55 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 3hkzH1 ILE 55 HG23 -0.04 0.03 0.05 -0.04 0.93 0.93 3hkzH1 ILE 55 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 3hkzH1 ASN 56 H -0.01 0.12 0.09 -0.55 8.53 8.19 3hkzH1 ASN 56 HA -0.01 0.01 0.25 -0.75 4.76 4.26 3hkzH1 ASN 56 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.94 3hkzH1 ASN 56 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 3hkzH1 ASN 56 HD21 -0.00 0.00 0.00 -0.04 7.03 7.00 3hkzH1 ASN 56 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 3hkzH1 ALA 57 H -0.01 0.20 0.08 -0.55 8.40 8.12 3hkzH1 ALA 57 HA -0.01 0.08 0.91 -0.75 4.34 4.57 3hkzH1 ALA 57 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 3hkzH1 LYS 58 H -0.02 0.14 0.17 -0.55 8.42 8.15 3hkzH1 LYS 58 HA -0.02 0.25 0.76 -0.75 4.32 4.56 3hkzH1 LYS 58 HB2 -0.03 -0.09 0.21 -0.04 1.87 1.91 3hkzH1 LYS 58 HB3 -0.03 0.04 -0.05 -0.04 1.79 1.70 3hkzH1 LYS 58 HG2 -0.01 0.07 -0.10 -0.04 1.46 1.38 3hkzH1 LYS 58 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 3hkzH1 LYS 58 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3hkzH1 LYS 58 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 3hkzH1 LYS 58 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 3hkzH1 LYS 58 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3hkzH1 PRO 59 HA -0.10 0.07 0.41 -0.51 4.44 4.32 3hkzH1 PRO 59 HB2 -0.00 0.01 0.20 -0.04 2.28 2.45 3hkzH1 PRO 59 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 3hkzH1 PRO 59 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 3hkzH1 PRO 59 HG3 0.00 -0.07 0.06 -0.04 2.03 1.98 3hkzH1 PRO 59 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 3hkzH1 PRO 59 HD3 -0.01 0.31 0.24 -0.04 3.65 4.14 3hkzH1 GLY 60 H -0.22 0.83 -0.01 -0.55 8.43 8.48 3hkzH1 GLY 60 HA2 -0.26 0.05 0.44 -0.51 4.01 3.73 3hkzH1 GLY 60 HA3 -0.07 -0.03 0.21 -0.51 4.01 3.61 3hkzH1 ASP 61 H -0.07 0.02 0.07 -0.55 8.40 7.88 3hkzH1 ASP 61 HA 0.01 0.03 0.73 -0.75 4.63 4.65 3hkzH1 ASP 61 HB2 -0.02 -0.15 0.26 -0.04 2.71 2.76 3hkzH1 ASP 61 HB3 0.00 0.08 0.11 -0.04 2.70 2.86 3hkzH1 ILE 62 H -0.00 0.06 0.23 -0.55 8.25 7.99 3hkzH1 ILE 62 HA -0.06 0.19 0.60 -0.75 4.18 4.15 3hkzH1 ILE 62 HB -0.00 -0.05 -0.15 -0.04 1.89 1.65 3hkzH1 ILE 62 HG12 -0.04 -0.13 0.11 -0.04 1.49 1.38 3hkzH1 ILE 62 HG13 -0.01 0.04 -0.17 -0.04 1.21 1.03 3hkzH1 ILE 62 HG23 -0.12 0.10 -0.02 -0.04 0.93 0.85 3hkzH1 ILE 62 HD13 -0.17 0.02 -0.05 -0.04 0.88 0.64 3hkzH1 ILE 63 H 0.05 -0.04 0.08 -0.55 8.25 7.78 3hkzH1 ILE 63 HA 0.06 0.10 0.38 -0.75 4.18 3.97 3hkzH1 ILE 63 HB 0.08 -0.15 0.02 -0.04 1.89 1.80 3hkzH1 ILE 63 HG12 0.12 0.02 -0.08 -0.04 1.49 1.51 3hkzH1 ILE 63 HG13 0.06 0.07 -0.08 -0.04 1.21 1.21 3hkzH1 ILE 63 HG23 0.09 0.03 -0.18 -0.04 0.93 0.83 3hkzH1 ILE 63 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.81 3hkzH1 ARG 64 H 0.04 0.68 0.26 -0.55 8.46 8.89 3hkzH1 ARG 64 HA -0.21 0.24 0.88 -0.75 4.34 4.48 3hkzH1 ARG 64 HB2 0.24 -0.01 -0.07 -0.04 1.90 2.02 3hkzH1 ARG 64 HB3 0.05 -0.04 0.09 -0.04 1.80 1.86 3hkzH1 ARG 64 HG2 -0.34 0.14 -0.03 -0.04 1.67 1.41 3hkzH1 ARG 64 HG3 0.32 -0.03 -0.04 -0.04 1.67 1.88 3hkzH1 ARG 64 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 3hkzH1 ARG 64 HD3 -0.07 0.05 -0.25 -0.04 3.22 2.91 3hkzH1 ILE 65 H -0.34 0.58 0.20 -0.55 8.25 8.14 3hkzH1 ILE 65 HA -0.19 0.17 0.84 -0.75 4.18 4.24 3hkzH1 ILE 65 HB -0.26 -0.03 -0.13 -0.04 1.89 1.43 3hkzH1 ILE 65 HG12 -0.53 -0.01 -0.17 -0.04 1.49 0.75 3hkzH1 ILE 65 HG13 -0.19 -0.17 -0.21 -0.04 1.21 0.59 3hkzH1 ILE 65 HG23 -0.45 -0.01 -0.26 -0.04 0.93 0.17 3hkzH1 ILE 65 HD13 -0.13 -0.02 -0.35 -0.04 0.88 0.33 3hkzH1 ILE 66 H -0.14 0.50 0.04 -0.55 8.25 8.10 3hkzH1 ILE 66 HA -0.11 0.27 0.76 -0.75 4.18 4.35 3hkzH1 ILE 66 HB -0.05 0.02 0.15 -0.04 1.89 1.96 3hkzH1 ILE 66 HG12 -0.07 -0.01 -0.18 -0.04 1.49 1.18 3hkzH1 ILE 66 HG13 -0.10 -0.09 -0.83 -0.04 1.21 0.15 3hkzH1 ILE 66 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.62 3hkzH1 ILE 66 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 3hkzH1 ARG 67 H -0.09 0.27 0.04 -0.55 8.46 8.12 3hkzH1 ARG 67 HA -0.05 0.10 0.87 -0.75 4.34 4.51 3hkzH1 ARG 67 HB2 -0.05 0.05 0.11 -0.04 1.90 1.97 3hkzH1 ARG 67 HB3 -0.08 -0.02 0.02 -0.04 1.80 1.69 3hkzH1 ARG 67 HG2 -0.06 0.03 0.02 -0.04 1.67 1.62 3hkzH1 ARG 67 HG3 -0.04 0.03 -0.11 -0.04 1.67 1.51 3hkzH1 ARG 67 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 3hkzH1 ARG 67 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 3hkzH1 LYS 68 H -0.03 0.13 0.17 -0.55 8.42 8.14 3hkzH1 LYS 68 HA -0.01 0.13 0.36 -0.75 4.32 4.04 3hkzH1 LYS 68 HB2 -0.03 -0.03 -0.03 -0.04 1.87 1.74 3hkzH1 LYS 68 HB3 -0.02 0.06 0.04 -0.04 1.79 1.83 3hkzH1 LYS 68 HG2 -0.02 0.05 0.12 -0.04 1.46 1.57 3hkzH1 LYS 68 HG3 -0.03 -0.00 0.16 -0.04 1.46 1.54 3hkzH1 LYS 68 HD2 -0.03 0.02 0.04 -0.04 1.69 1.67 3hkzH1 LYS 68 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 3hkzH1 LYS 68 HE2 -0.02 0.03 0.08 -0.04 2.99 3.04 3hkzH1 LYS 68 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.97 3hkzH1 SER 69 H 0.01 0.22 -0.46 -0.55 8.46 7.69 3hkzH1 SER 69 HA 0.01 0.38 1.18 -0.75 4.49 5.30 3hkzH1 SER 69 HB2 0.07 0.23 -0.21 -0.04 3.95 4.00 3hkzH1 SER 69 HB3 0.10 -0.31 -0.04 -0.04 3.93 3.63 3hkzH1 GLN 70 H 0.01 0.27 0.12 -0.55 8.47 8.33 3hkzH1 GLN 70 HA 0.00 0.16 0.56 -0.75 4.36 4.33 3hkzH1 GLN 70 HB2 0.01 0.02 0.03 -0.04 2.15 2.16 3hkzH1 GLN 70 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 3hkzH1 GLN 70 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 3hkzH1 GLN 70 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.26 3hkzH1 GLN 70 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3hkzH1 GLN 70 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 3hkzH1 LEU 71 H 0.05 -0.23 -0.33 -0.55 8.37 7.31 3hkzH1 LEU 71 HA 0.04 0.28 0.86 -0.75 4.35 4.78 3hkzH1 LEU 71 HB2 0.05 -0.04 -0.05 -0.04 1.64 1.56 3hkzH1 LEU 71 HB3 0.06 0.06 0.03 -0.04 1.64 1.75 3hkzH1 LEU 71 HG 0.02 -0.04 -0.40 -0.04 1.64 1.18 3hkzH1 LEU 71 HD13 0.00 0.00 -0.06 -0.04 0.93 0.84 3hkzH1 LEU 71 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3hkzH1 TYR 72 H 0.11 -0.20 -0.03 -0.55 8.29 7.62 3hkzH1 TYR 72 HA -0.01 0.27 0.78 -0.75 4.56 4.85 3hkzH1 TYR 72 HB2 -0.01 -0.05 -0.25 -0.04 3.06 2.72 3hkzH1 TYR 72 HB3 -0.01 -0.02 -0.12 -0.04 2.98 2.78 3hkzH1 TYR 72 HD2 -0.01 0.22 0.13 -0.04 7.15 7.45 3hkzH1 TYR 72 HE2 -0.00 -0.01 0.06 -0.04 6.85 6.86 3hkzH1 GLY 73 H 0.03 0.10 -0.01 -0.55 8.43 8.01 3hkzH1 GLY 73 HA2 -0.01 0.13 0.42 -0.51 4.01 4.03 3hkzH1 GLY 73 HA3 -0.06 0.13 0.40 -0.51 4.01 3.98 3hkzH1 GLU 74 H 0.09 -0.01 -1.10 -0.55 8.60 7.03 3hkzH1 GLU 74 HA 0.02 0.05 0.39 -0.75 4.29 4.00 3hkzH1 GLU 74 HB2 -0.01 0.02 -0.45 -0.04 2.09 1.62 3hkzH1 GLU 74 HB3 0.02 -0.02 -0.19 -0.04 1.99 1.76 3hkzH1 GLU 74 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 3hkzH1 GLU 74 HG3 -0.01 -0.11 0.17 -0.04 2.34 2.35 3hkzH1 VAL 75 H 0.01 0.84 0.12 -0.55 8.24 8.66 3hkzH1 VAL 75 HA 0.10 0.17 0.97 -0.75 4.13 4.62 3hkzH1 VAL 75 HB -0.03 0.01 -0.07 -0.04 2.12 1.99 3hkzH1 VAL 75 HG13 -0.08 0.03 0.00 -0.04 0.97 0.88 3hkzH1 VAL 75 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 3hkzH1 VAL 76 H 0.01 0.12 0.15 -0.55 8.24 7.97 3hkzH1 VAL 76 HA -0.15 0.28 0.86 -0.75 4.13 4.37 3hkzH1 VAL 76 HB -0.01 -0.02 -0.01 -0.04 2.12 2.04 3hkzH1 VAL 76 HG13 -0.20 0.00 0.02 -0.04 0.97 0.76 3hkzH1 VAL 76 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 3hkzH1 SER 77 H -0.48 0.76 0.40 -0.55 8.46 8.60 3hkzH1 SER 77 HA -0.17 0.10 0.52 -0.75 4.49 4.19 3hkzH1 SER 77 HB2 -0.11 0.09 -0.22 -0.04 3.95 3.67 3hkzH1 SER 77 HB3 -0.17 -0.06 -0.08 -0.04 3.93 3.58 3hkzH1 TYR 78 H 0.04 0.21 0.17 -0.55 8.29 8.15 3hkzH1 TYR 78 HA -0.02 0.13 0.77 -0.75 4.56 4.69 3hkzH1 TYR 78 HB2 -0.04 0.03 -0.01 -0.04 3.06 2.99 3hkzH1 TYR 78 HB3 -0.04 0.05 0.15 -0.04 2.98 3.10 3hkzH1 TYR 78 HD2 -0.03 0.10 -0.00 -0.04 7.15 7.18 3hkzH1 TYR 78 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 3hkzH1 ARG 79 H 0.14 0.27 0.05 -0.55 8.46 8.36 3hkzH1 ARG 79 HA 0.08 -0.02 0.50 -0.75 4.34 4.15 3hkzH1 ARG 79 HB2 0.09 -0.04 0.07 -0.04 1.90 1.98 3hkzH1 ARG 79 HB3 0.13 -0.35 0.18 -0.04 1.80 1.72 3hkzH1 ARG 79 HG2 0.05 0.23 -0.86 -0.04 1.67 1.05 3hkzH1 ARG 79 HG3 0.10 -0.03 -0.21 -0.04 1.67 1.49 3hkzH1 ARG 79 HD2 0.13 -0.04 -0.25 -0.04 3.22 3.01 3hkzH1 ARG 79 HD3 0.14 -0.10 -0.40 -0.04 3.22 2.83 3hkzH1 TYR 80 H 0.11 -0.23 0.26 -0.55 8.29 7.88 3hkzH1 TYR 80 HA -0.10 0.03 0.26 -0.75 4.56 4.00 3hkzH1 TYR 80 HB2 -0.40 0.40 0.21 -0.04 3.06 3.23 3hkzH1 TYR 80 HB3 -0.41 -0.12 -0.04 -0.04 2.98 2.37 3hkzH1 TYR 80 HD2 -0.10 -0.05 -0.18 -0.04 7.15 6.78 3hkzH1 TYR 80 HE2 -0.01 -0.08 -0.06 -0.04 6.85 6.66 3hkzH1 VAL 81 H 0.17 -0.32 0.24 -0.55 8.24 7.78 3hkzH1 VAL 81 HA 0.10 0.03 0.20 -0.75 4.13 3.71 3hkzH1 VAL 81 HB -0.18 0.19 0.40 -0.04 2.12 2.50 3hkzH1 VAL 81 HG13 -0.00 -0.03 -0.28 -0.04 0.97 0.62 3hkzH1 VAL 81 HG23 -0.04 -0.03 -0.32 -0.04 0.95 0.52 3hkzH1 ILE 82 H 0.15 -0.12 0.08 -0.55 8.25 7.81 3hkzH1 ILE 82 HA 0.16 0.30 0.38 -0.75 4.18 4.27 3hkzH1 ILE 82 HB 0.43 0.00 -0.18 -0.04 1.89 2.11 3hkzH1 ILE 82 HG12 0.70 0.16 -0.06 -0.04 1.49 2.26 3hkzH1 ILE 82 HG13 0.41 -0.02 -0.01 -0.04 1.21 1.55 3hkzH1 ILE 82 HG23 0.14 -0.01 0.05 -0.04 0.93 1.06 3hkzH1 ILE 82 HD13 0.26 -0.00 0.05 -0.04 0.88 1.16