============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 5.291 79.408 9.006 -99.200 -91.000 HIS 13 0.900 16.670 80.502 10.122 -99.200 -91.000 TYR 26 0.840 0.614 80.231 13.850 -99.200 -91.000 PHE 30 1.000 -6.875 74.447 16.934 -99.200 -91.000 HIS 31 0.900 -14.258 76.025 20.787 -99.200 -91.000 HIS 34 0.900 -8.694 65.343 20.311 -99.200 -91.000 PHE 56 1.000 -8.044 80.967 26.034 -99.200 -91.000 TRP 60 1.040 -13.625 84.148 23.863 -99.200 -91.000 TRP6 60 1.020 -12.968 84.087 26.131 -99.200 -91.000 PHE 62 1.000 -8.784 76.493 22.719 -99.200 -91.000 TYR 63 0.840 -1.923 80.529 19.925 -99.200 -91.000 HIS 67 0.900 9.579 73.437 16.576 -99.200 -91.000 PHE 70 1.000 12.776 71.786 6.107 -99.200 -91.000 TYR 78 0.840 10.243 68.201 3.759 -99.200 -91.000 HIS 84 0.900 -10.993 71.087 14.907 -99.200 -91.000 TYR 94 0.840 0.729 67.870 -0.232 -99.200 -91.000 TRP 95 1.040 7.611 74.736 2.605 -99.200 -91.000 TRP6 95 1.020 9.783 74.050 2.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhbH1 ILE 1 HA 0.00 -0.04 0.10 -0.75 4.18 3.49 1zhbH1 ILE 1 HB 0.01 -0.02 0.05 -0.04 1.89 1.88 1zhbH1 ILE 1 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.44 1zhbH1 ILE 1 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.15 1zhbH1 ILE 1 HG23 0.05 -0.01 0.02 -0.04 0.93 0.94 1zhbH1 ILE 1 HD13 -0.08 0.00 -0.02 -0.04 0.88 0.74 1zhbH1 GLN 2 H 0.06 0.20 0.11 -0.55 8.47 8.30 1zhbH1 GLN 2 HA 0.19 0.18 0.87 -0.75 4.36 4.84 1zhbH1 GLN 2 HB2 0.18 -0.01 0.00 -0.04 2.15 2.29 1zhbH1 GLN 2 HB3 0.13 -0.01 -0.06 -0.04 2.02 2.03 1zhbH1 GLN 2 HG2 0.06 0.06 0.02 -0.04 2.40 2.50 1zhbH1 GLN 2 HG3 0.07 -0.02 0.05 -0.04 2.39 2.45 1zhbH1 GLN 2 HE21 0.01 0.10 -0.02 -0.04 6.97 7.01 1zhbH1 GLN 2 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1zhbH1 LYS 3 H 0.27 0.35 0.32 -0.55 8.42 8.81 1zhbH1 LYS 3 HA 0.11 0.10 0.91 -0.75 4.32 4.69 1zhbH1 LYS 3 HB2 0.19 -0.14 0.00 -0.04 1.87 1.89 1zhbH1 LYS 3 HB3 0.11 0.21 0.10 -0.04 1.79 2.17 1zhbH1 LYS 3 HG2 0.06 0.00 -0.07 -0.04 1.46 1.41 1zhbH1 LYS 3 HG3 0.06 -0.02 -0.15 -0.04 1.46 1.31 1zhbH1 LYS 3 HD2 0.09 0.02 -0.17 -0.04 1.69 1.59 1zhbH1 LYS 3 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1zhbH1 LYS 3 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.87 1zhbH1 LYS 3 HE3 -0.05 0.01 -0.12 -0.04 2.99 2.79 1zhbH1 THR 4 H 0.09 0.12 0.16 -0.55 8.28 8.11 1zhbH1 THR 4 HA 0.10 0.10 0.48 -0.75 4.39 4.31 1zhbH1 THR 4 HB 0.09 0.03 -0.04 -0.04 4.32 4.36 1zhbH1 THR 4 HG23 0.07 0.00 0.07 -0.04 1.22 1.32 1zhbH1 PRO 5 HA 0.10 0.23 0.21 -0.51 4.44 4.47 1zhbH1 PRO 5 HB2 -0.13 -0.02 -0.13 -0.04 2.28 1.96 1zhbH1 PRO 5 HB3 -0.33 0.01 -0.05 -0.04 2.02 1.62 1zhbH1 PRO 5 HG2 -0.11 -0.00 -0.01 -0.04 2.03 1.87 1zhbH1 PRO 5 HG3 -0.39 0.02 -0.06 -0.04 2.03 1.57 1zhbH1 PRO 5 HD2 -0.01 0.06 0.09 -0.04 3.68 3.78 1zhbH1 PRO 5 HD3 -0.38 0.16 0.17 -0.04 3.65 3.56 1zhbH1 GLN 6 H 0.06 0.66 0.31 -0.55 8.47 8.96 1zhbH1 GLN 6 HA 0.03 0.11 0.85 -0.75 4.36 4.60 1zhbH1 GLN 6 HB2 0.01 -0.09 0.05 -0.04 2.15 2.08 1zhbH1 GLN 6 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 1zhbH1 GLN 6 HG2 0.04 0.16 -0.00 -0.04 2.40 2.56 1zhbH1 GLN 6 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.29 1zhbH1 GLN 6 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.84 1zhbH1 GLN 6 HE22 0.04 0.27 -0.10 -0.04 7.69 7.87 1zhbH1 ILE 7 H 0.04 0.19 0.15 -0.55 8.25 8.08 1zhbH1 ILE 7 HA 0.04 0.35 0.99 -0.75 4.18 4.80 1zhbH1 ILE 7 HB 0.03 -0.03 -0.01 -0.04 1.89 1.84 1zhbH1 ILE 7 HG12 -0.03 0.00 -0.27 -0.04 1.49 1.15 1zhbH1 ILE 7 HG13 -0.01 -0.08 -0.82 -0.04 1.21 0.27 1zhbH1 ILE 7 HG23 0.03 -0.02 -0.28 -0.04 0.93 0.62 1zhbH1 ILE 7 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 1zhbH1 GLN 8 H 0.17 0.58 0.27 -0.55 8.47 8.94 1zhbH1 GLN 8 HA 0.18 0.12 0.84 -0.75 4.36 4.74 1zhbH1 GLN 8 HB2 0.39 0.01 0.11 -0.04 2.15 2.62 1zhbH1 GLN 8 HB3 0.32 0.03 -0.06 -0.04 2.02 2.27 1zhbH1 GLN 8 HG2 0.11 0.04 0.07 -0.04 2.40 2.58 1zhbH1 GLN 8 HG3 0.13 -0.01 -0.25 -0.04 2.39 2.21 1zhbH1 GLN 8 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 1zhbH1 GLN 8 HE22 0.11 -0.00 -0.09 -0.04 7.69 7.66 1zhbH1 VAL 9 H 0.23 0.17 0.07 -0.55 8.24 8.16 1zhbH1 VAL 9 HA 0.00 0.45 1.04 -0.75 4.13 4.87 1zhbH1 VAL 9 HB 0.22 -0.05 -0.07 -0.04 2.12 2.17 1zhbH1 VAL 9 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1zhbH1 VAL 9 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 1zhbH1 TYR 10 H -0.37 0.65 0.27 -0.55 8.29 8.29 1zhbH1 TYR 10 HA 0.30 0.01 0.55 -0.75 4.56 4.67 1zhbH1 TYR 10 HB2 0.12 0.12 0.02 -0.04 3.06 3.28 1zhbH1 TYR 10 HB3 0.15 0.08 -0.20 -0.04 2.98 2.96 1zhbH1 TYR 10 HD2 0.03 0.09 -0.51 -0.04 7.15 6.72 1zhbH1 TYR 10 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1zhbH1 SER 11 H 0.31 0.13 0.14 -0.55 8.46 8.50 1zhbH1 SER 11 HA -0.23 0.15 0.88 -0.75 4.49 4.54 1zhbH1 SER 11 HB2 0.12 -0.01 0.17 -0.04 3.95 4.19 1zhbH1 SER 11 HB3 -0.04 -0.11 0.10 -0.04 3.93 3.84 1zhbH1 ARG 12 H -0.07 0.34 0.34 -0.55 8.46 8.52 1zhbH1 ARG 12 HA -0.05 0.09 0.50 -0.75 4.34 4.13 1zhbH1 ARG 12 HB2 -0.21 -0.01 0.08 -0.04 1.90 1.72 1zhbH1 ARG 12 HB3 -0.35 -0.15 0.23 -0.04 1.80 1.49 1zhbH1 ARG 12 HG2 -0.81 0.04 -0.26 -0.04 1.67 0.60 1zhbH1 ARG 12 HG3 -0.24 0.01 -0.01 -0.04 1.67 1.39 1zhbH1 ARG 12 HD2 -0.36 -0.02 -0.03 -0.04 3.22 2.77 1zhbH1 ARG 12 HD3 -0.22 0.01 -0.05 -0.04 3.22 2.92 1zhbH1 HIS 13 H -0.07 -0.02 0.13 -0.55 8.41 7.90 1zhbH1 HIS 13 HA 0.04 0.20 0.77 -0.75 4.63 4.89 1zhbH1 HIS 13 HB2 0.02 0.02 0.01 -0.04 3.26 3.27 1zhbH1 HIS 13 HB3 0.02 0.08 0.09 -0.04 3.20 3.34 1zhbH1 HIS 13 HD2 -0.01 -0.01 0.08 -0.04 6.97 6.99 1zhbH1 HIS 13 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.65 1zhbH1 PRO 14 HA 0.14 0.10 0.48 -0.51 4.44 4.65 1zhbH1 PRO 14 HB2 0.07 -0.00 0.07 -0.04 2.28 2.38 1zhbH1 PRO 14 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 1zhbH1 PRO 14 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 1zhbH1 PRO 14 HG3 0.08 0.05 0.09 -0.04 2.03 2.20 1zhbH1 PRO 14 HD2 0.14 0.07 0.19 -0.04 3.68 4.04 1zhbH1 PRO 14 HD3 0.13 0.16 0.19 -0.04 3.65 4.09 1zhbH1 PRO 15 HA 0.18 0.06 0.31 -0.51 4.44 4.48 1zhbH1 PRO 15 HB2 0.33 -0.02 -0.06 -0.04 2.28 2.48 1zhbH1 PRO 15 HB3 0.69 -0.03 0.10 -0.04 2.02 2.73 1zhbH1 PRO 15 HG2 0.14 0.00 0.12 -0.04 2.03 2.25 1zhbH1 PRO 15 HG3 0.39 -0.02 0.15 -0.04 2.03 2.51 1zhbH1 PRO 15 HD2 0.15 0.07 0.24 -0.04 3.68 4.09 1zhbH1 PRO 15 HD3 0.27 0.16 0.24 -0.04 3.65 4.28 1zhbH1 GLU 16 H 0.07 0.32 0.15 -0.55 8.60 8.59 1zhbH1 GLU 16 HA 0.05 0.03 0.64 -0.75 4.29 4.26 1zhbH1 GLU 16 HB2 0.04 0.14 -0.25 -0.04 2.09 1.97 1zhbH1 GLU 16 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 1zhbH1 GLU 16 HG2 0.01 0.07 -0.06 -0.04 2.34 2.33 1zhbH1 GLU 16 HG3 0.02 -0.03 0.04 -0.04 2.34 2.34 1zhbH1 ASN 17 H 0.04 0.09 0.09 -0.55 8.53 8.20 1zhbH1 ASN 17 HA 0.05 0.32 0.43 -0.75 4.76 4.80 1zhbH1 ASN 17 HB2 0.03 -0.01 0.14 -0.04 2.88 3.00 1zhbH1 ASN 17 HB3 0.04 -0.06 0.07 -0.04 2.79 2.80 1zhbH1 ASN 17 HD21 0.04 0.04 -0.05 -0.04 7.03 7.02 1zhbH1 ASN 17 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 1zhbH1 GLY 18 H 0.00 0.72 0.25 -0.55 8.43 8.85 1zhbH1 GLY 18 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.68 1zhbH1 GLY 18 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1zhbH1 LYS 19 H -0.04 0.42 -0.32 -0.55 8.42 7.92 1zhbH1 LYS 19 HA -0.04 0.18 0.95 -0.75 4.32 4.66 1zhbH1 LYS 19 HB2 -0.02 -0.02 -0.03 -0.04 1.87 1.75 1zhbH1 LYS 19 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 1zhbH1 LYS 19 HG2 -0.05 0.14 -0.38 -0.04 1.46 1.12 1zhbH1 LYS 19 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.34 1zhbH1 LYS 19 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 1zhbH1 LYS 19 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1zhbH1 LYS 19 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1zhbH1 LYS 19 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 1zhbH1 PRO 20 HA -0.14 0.07 0.55 -0.51 4.44 4.40 1zhbH1 PRO 20 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 1zhbH1 PRO 20 HB3 -0.03 0.00 0.07 -0.04 2.02 2.01 1zhbH1 PRO 20 HG2 -0.03 0.02 0.08 -0.04 2.03 2.05 1zhbH1 PRO 20 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 1zhbH1 PRO 20 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1zhbH1 PRO 20 HD3 -0.04 0.24 0.18 -0.04 3.65 3.98 1zhbH1 ASN 21 H -0.16 0.53 0.47 -0.55 8.53 8.83 1zhbH1 ASN 21 HA 0.11 0.07 0.74 -0.75 4.76 4.92 1zhbH1 ASN 21 HB2 -0.19 0.18 -0.23 -0.04 2.88 2.60 1zhbH1 ASN 21 HB3 -0.34 -0.03 -0.01 -0.04 2.79 2.36 1zhbH1 ASN 21 HD21 0.15 0.45 -0.24 -0.04 7.03 7.36 1zhbH1 ASN 21 HD22 0.05 -0.01 -0.13 -0.04 7.74 7.61 1zhbH1 ILE 22 H 0.06 0.09 0.30 -0.55 8.25 8.16 1zhbH1 ILE 22 HA 0.15 0.26 0.92 -0.75 4.18 4.76 1zhbH1 ILE 22 HB -0.08 -0.08 0.10 -0.04 1.89 1.80 1zhbH1 ILE 22 HG12 0.04 0.00 -0.11 -0.04 1.49 1.38 1zhbH1 ILE 22 HG13 0.07 0.08 0.02 -0.04 1.21 1.34 1zhbH1 ILE 22 HG23 -0.07 -0.00 -0.22 -0.04 0.93 0.60 1zhbH1 ILE 22 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1zhbH1 LEU 23 H -0.20 0.69 0.29 -0.55 8.37 8.61 1zhbH1 LEU 23 HA -0.57 0.15 0.93 -0.75 4.35 4.10 1zhbH1 LEU 23 HB2 -2.10 -0.02 -0.10 -0.04 1.64 -0.62 1zhbH1 LEU 23 HB3 -0.76 -0.01 0.06 -0.04 1.64 0.89 1zhbH1 LEU 23 HG -0.63 0.09 -0.38 -0.04 1.64 0.68 1zhbH1 LEU 23 HD13 -1.42 0.00 -0.26 -0.04 0.93 -0.79 1zhbH1 LEU 23 HD23 -0.81 -0.02 -0.17 -0.04 0.89 -0.15 1zhbH1 ASN 24 H -0.58 0.89 0.33 -0.55 8.53 8.62 1zhbH1 ASN 24 HA -0.24 0.29 1.08 -0.75 4.76 5.13 1zhbH1 ASN 24 HB2 -1.53 0.05 0.06 -0.04 2.88 1.43 1zhbH1 ASN 24 HB3 -0.48 0.00 -0.08 -0.04 2.79 2.19 1zhbH1 ASN 24 HD21 -0.15 -0.06 -0.15 -0.04 7.03 6.63 1zhbH1 ASN 24 HD22 -0.38 0.09 -0.20 -0.04 7.74 7.21 1zhbH1 CYS 25 H -0.12 0.87 0.33 -0.55 8.50 9.03 1zhbH1 CYS 25 HA -0.06 0.26 0.91 -0.75 4.58 4.94 1zhbH1 CYS 25 HB2 -0.09 -0.03 -0.02 -0.04 2.97 2.79 1zhbH1 CYS 25 HB3 -0.05 -0.06 0.15 -0.04 2.97 2.97 1zhbH1 TYR 26 H 0.24 0.84 0.24 -0.55 8.29 9.06 1zhbH1 TYR 26 HA 0.11 0.19 1.04 -0.75 4.56 5.15 1zhbH1 TYR 26 HB2 0.35 -0.01 -0.00 -0.04 3.06 3.36 1zhbH1 TYR 26 HB3 0.28 -0.07 0.20 -0.04 2.98 3.35 1zhbH1 TYR 26 HD2 0.12 0.02 -0.02 -0.04 7.15 7.22 1zhbH1 TYR 26 HE2 0.07 -0.02 -0.15 -0.04 6.85 6.70 1zhbH1 VAL 27 H 0.09 0.61 0.31 -0.55 8.24 8.70 1zhbH1 VAL 27 HA -0.02 0.34 1.01 -0.75 4.13 4.71 1zhbH1 VAL 27 HB 0.04 -0.05 0.12 -0.04 2.12 2.18 1zhbH1 VAL 27 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 1zhbH1 VAL 27 HG23 -0.03 -0.00 -0.21 -0.04 0.95 0.67 1zhbH1 THR 28 H 0.01 0.72 0.37 -0.55 8.28 8.83 1zhbH1 THR 28 HA 0.11 0.23 1.12 -0.75 4.39 5.10 1zhbH1 THR 28 HB -0.09 -0.06 0.08 -0.04 4.32 4.20 1zhbH1 THR 28 HG23 -0.73 -0.00 -0.33 -0.04 1.22 0.12 1zhbH1 GLN 29 H 0.01 0.25 0.14 -0.55 8.47 8.31 1zhbH1 GLN 29 HA 0.02 -0.04 0.27 -0.75 4.36 3.86 1zhbH1 GLN 29 HB2 0.03 -0.12 -0.59 -0.04 2.15 1.44 1zhbH1 GLN 29 HB3 0.06 0.16 0.08 -0.04 2.02 2.28 1zhbH1 GLN 29 HG2 0.03 0.00 -0.01 -0.04 2.40 2.38 1zhbH1 GLN 29 HG3 0.04 0.02 0.06 -0.04 2.39 2.47 1zhbH1 GLN 29 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 1zhbH1 GLN 29 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1zhbH1 PHE 30 H -0.18 0.22 -0.22 -0.55 8.34 7.61 1zhbH1 PHE 30 HA 0.02 0.29 0.56 -0.75 4.62 4.75 1zhbH1 PHE 30 HB2 -0.50 0.08 -0.00 -0.04 3.15 2.69 1zhbH1 PHE 30 HB3 -0.22 -0.07 -0.21 -0.04 3.06 2.53 1zhbH1 PHE 30 HD2 -0.01 0.11 -0.37 -0.04 7.28 6.97 1zhbH1 PHE 30 HE2 -0.02 0.11 -0.20 -0.04 7.38 7.23 1zhbH1 PHE 30 HZ 0.01 -0.02 -0.25 -0.04 7.32 7.02 1zhbH1 HIS 31 H 0.40 0.65 0.26 -0.55 8.41 9.17 1zhbH1 HIS 31 HA 0.31 -0.04 0.32 -0.75 4.63 4.47 1zhbH1 HIS 31 HB2 0.17 0.09 -0.14 -0.04 3.26 3.34 1zhbH1 HIS 31 HB3 0.16 -0.11 0.09 -0.04 3.20 3.29 1zhbH1 HIS 31 HD2 0.24 0.11 0.05 -0.04 6.97 7.33 1zhbH1 HIS 31 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 1zhbH1 PRO 32 HA -0.79 0.11 0.36 -0.51 4.44 3.61 1zhbH1 PRO 32 HB2 -0.11 -0.06 0.07 -0.04 2.28 2.14 1zhbH1 PRO 32 HB3 -0.12 0.06 0.13 -0.04 2.02 2.04 1zhbH1 PRO 32 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.00 1zhbH1 PRO 32 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1zhbH1 PRO 32 HD2 -0.11 -0.02 0.13 -0.04 3.68 3.65 1zhbH1 PRO 32 HD3 0.12 0.19 0.53 -0.04 3.65 4.45 1zhbH1 PRO 33 HA -0.07 0.12 0.24 -0.51 4.44 4.21 1zhbH1 PRO 33 HB2 -0.47 0.01 -0.02 -0.04 2.28 1.76 1zhbH1 PRO 33 HB3 -2.04 0.04 0.06 -0.04 2.02 0.03 1zhbH1 PRO 33 HG2 -0.38 0.02 0.07 -0.04 2.03 1.70 1zhbH1 PRO 33 HG3 -1.01 0.07 0.07 -0.04 2.03 1.12 1zhbH1 PRO 33 HD2 -0.27 0.08 0.18 -0.04 3.68 3.63 1zhbH1 PRO 33 HD3 -0.60 0.14 0.22 -0.04 3.65 3.37 1zhbH1 HIS 34 H 0.01 0.03 -0.14 -0.55 8.41 7.77 1zhbH1 HIS 34 HA -0.04 0.02 0.48 -0.75 4.63 4.34 1zhbH1 HIS 34 HB2 -0.07 -0.03 0.09 -0.04 3.26 3.21 1zhbH1 HIS 34 HB3 -0.08 -0.02 0.04 -0.04 3.20 3.10 1zhbH1 HIS 34 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.89 1zhbH1 HIS 34 HE1 -0.04 -0.01 -0.11 -0.04 7.75 7.54 1zhbH1 ILE 35 H -0.48 0.19 0.23 -0.55 8.25 7.64 1zhbH1 ILE 35 HA -0.16 0.15 0.70 -0.75 4.18 4.12 1zhbH1 ILE 35 HB -0.25 0.16 -0.39 -0.04 1.89 1.36 1zhbH1 ILE 35 HG12 -0.28 -0.02 -0.25 -0.04 1.49 0.90 1zhbH1 ILE 35 HG13 -0.19 0.09 0.02 -0.04 1.21 1.09 1zhbH1 ILE 35 HG23 -0.23 -0.01 -0.10 -0.04 0.93 0.54 1zhbH1 ILE 35 HD13 -1.09 -0.03 -0.16 -0.04 0.88 -0.44 1zhbH1 GLU 36 H -0.15 0.62 0.32 -0.55 8.60 8.84 1zhbH1 GLU 36 HA -0.14 0.16 1.03 -0.75 4.29 4.58 1zhbH1 GLU 36 HB2 -0.07 -0.05 0.17 -0.04 2.09 2.10 1zhbH1 GLU 36 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 1zhbH1 GLU 36 HG2 -0.10 0.05 -0.01 -0.04 2.34 2.24 1zhbH1 GLU 36 HG3 -0.15 -0.05 -0.18 -0.04 2.34 1.92 1zhbH1 ILE 37 H -0.09 0.24 0.17 -0.55 8.25 8.02 1zhbH1 ILE 37 HA -0.08 0.29 0.98 -0.75 4.18 4.61 1zhbH1 ILE 37 HB -0.07 -0.00 0.04 -0.04 1.89 1.81 1zhbH1 ILE 37 HG12 -0.13 0.04 -0.16 -0.04 1.49 1.19 1zhbH1 ILE 37 HG13 -0.14 -0.05 -0.54 -0.04 1.21 0.43 1zhbH1 ILE 37 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1zhbH1 ILE 37 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.62 1zhbH1 GLN 38 H -0.06 0.61 0.31 -0.55 8.47 8.77 1zhbH1 GLN 38 HA -0.05 0.20 0.79 -0.75 4.36 4.54 1zhbH1 GLN 38 HB2 -0.05 -0.00 0.04 -0.04 2.15 2.09 1zhbH1 GLN 38 HB3 -0.04 -0.01 -0.16 -0.04 2.02 1.76 1zhbH1 GLN 38 HG2 -0.04 0.05 0.02 -0.04 2.40 2.39 1zhbH1 GLN 38 HG3 -0.04 0.02 -0.26 -0.04 2.39 2.06 1zhbH1 GLN 38 HE21 -0.02 -0.00 -0.11 -0.04 6.97 6.80 1zhbH1 GLN 38 HE22 -0.03 0.01 -0.15 -0.04 7.69 7.48 1zhbH1 MET 39 H -0.05 0.27 0.15 -0.55 8.47 8.30 1zhbH1 MET 39 HA -0.06 0.30 1.09 -0.75 4.52 5.08 1zhbH1 MET 39 HB2 -0.06 0.01 0.06 -0.04 2.15 2.11 1zhbH1 MET 39 HB3 -0.07 0.02 -0.04 -0.04 2.03 1.90 1zhbH1 MET 39 HG2 -0.08 0.04 -0.22 -0.04 2.63 2.32 1zhbH1 MET 39 HG3 -0.08 0.00 -0.19 -0.04 2.56 2.25 1zhbH1 MET 39 HE3 -0.13 -0.05 -0.32 -0.04 2.10 1.57 1zhbH1 LEU 40 H -0.04 0.73 0.29 -0.55 8.37 8.81 1zhbH1 LEU 40 HA -0.02 0.24 0.75 -0.75 4.35 4.57 1zhbH1 LEU 40 HB2 -0.06 -0.10 -0.11 -0.04 1.64 1.33 1zhbH1 LEU 40 HB3 -0.03 -0.04 -0.32 -0.04 1.64 1.21 1zhbH1 LEU 40 HG -0.06 -0.03 -0.49 -0.04 1.64 1.02 1zhbH1 LEU 40 HD13 -0.06 0.01 -0.27 -0.04 0.93 0.57 1zhbH1 LEU 40 HD23 -0.03 0.04 -0.43 -0.04 0.89 0.43 1zhbH1 LYS 41 H -0.04 0.81 0.18 -0.55 8.42 8.81 1zhbH1 LYS 41 HA -0.36 0.17 0.98 -0.75 4.32 4.36 1zhbH1 LYS 41 HB2 -0.04 -0.02 -0.02 -0.04 1.87 1.75 1zhbH1 LYS 41 HB3 -0.06 0.09 0.12 -0.04 1.79 1.90 1zhbH1 LYS 41 HG2 -0.20 0.02 -0.23 -0.04 1.46 1.00 1zhbH1 LYS 41 HG3 -0.68 -0.03 -0.04 -0.04 1.46 0.67 1zhbH1 LYS 41 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 1zhbH1 LYS 41 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1zhbH1 LYS 41 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1zhbH1 LYS 41 HE3 0.13 -0.04 -0.04 -0.04 2.99 3.00 1zhbH1 ASN 42 H -0.15 0.77 0.25 -0.55 8.53 8.85 1zhbH1 ASN 42 HA -0.01 0.01 0.36 -0.75 4.76 4.36 1zhbH1 ASN 42 HB2 -0.05 0.17 -0.01 -0.04 2.88 2.94 1zhbH1 ASN 42 HB3 -0.02 0.02 0.21 -0.04 2.79 2.95 1zhbH1 ASN 42 HD21 -0.06 -0.07 -0.03 -0.04 7.03 6.83 1zhbH1 ASN 42 HD22 -0.06 0.08 -0.10 -0.04 7.74 7.62 1zhbH1 GLY 43 H 0.01 0.03 -0.38 -0.55 8.43 7.55 1zhbH1 GLY 43 HA2 0.03 -0.03 0.14 -0.51 4.01 3.64 1zhbH1 GLY 43 HA3 0.02 0.11 0.30 -0.51 4.01 3.94 1zhbH1 LYS 44 H -0.02 0.42 -0.55 -0.55 8.42 7.71 1zhbH1 LYS 44 HA -0.01 0.15 0.89 -0.75 4.32 4.59 1zhbH1 LYS 44 HB2 -0.01 0.02 -0.08 -0.04 1.87 1.77 1zhbH1 LYS 44 HB3 -0.02 0.10 0.03 -0.04 1.79 1.87 1zhbH1 LYS 44 HG2 -0.01 0.16 -0.16 -0.04 1.46 1.41 1zhbH1 LYS 44 HG3 -0.01 -0.09 0.08 -0.04 1.46 1.40 1zhbH1 LYS 44 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1zhbH1 LYS 44 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1zhbH1 LYS 44 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1zhbH1 LYS 44 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1zhbH1 LYS 45 H -0.01 0.13 0.10 -0.55 8.42 8.08 1zhbH1 LYS 45 HA -0.02 0.04 0.25 -0.75 4.32 3.84 1zhbH1 LYS 45 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 1zhbH1 LYS 45 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1zhbH1 LYS 45 HG2 -0.02 0.19 -0.18 -0.04 1.46 1.41 1zhbH1 LYS 45 HG3 -0.03 -0.06 0.00 -0.04 1.46 1.34 1zhbH1 LYS 45 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1zhbH1 LYS 45 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.52 1zhbH1 LYS 45 HE2 -0.02 0.16 -0.01 -0.04 2.99 3.08 1zhbH1 LYS 45 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1zhbH1 ILE 46 H -0.02 0.59 0.36 -0.55 8.25 8.63 1zhbH1 ILE 46 HA 0.00 0.13 0.72 -0.75 4.18 4.27 1zhbH1 ILE 46 HB -0.02 0.01 0.06 -0.04 1.89 1.90 1zhbH1 ILE 46 HG12 0.05 0.01 -0.06 -0.04 1.49 1.45 1zhbH1 ILE 46 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.06 1zhbH1 ILE 46 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 1zhbH1 ILE 46 HD13 0.08 -0.03 -0.35 -0.04 0.88 0.55 1zhbH1 PRO 47 HA -0.01 0.07 0.22 -0.51 4.44 4.21 1zhbH1 PRO 47 HB2 -0.01 0.02 0.02 -0.04 2.28 2.28 1zhbH1 PRO 47 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1zhbH1 PRO 47 HG2 0.00 -0.05 0.15 -0.04 2.03 2.09 1zhbH1 PRO 47 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 1zhbH1 PRO 47 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1zhbH1 PRO 47 HD3 0.00 0.24 0.25 -0.04 3.65 4.11 1zhbH1 LYS 48 H -0.01 0.12 -0.09 -0.55 8.42 7.88 1zhbH1 LYS 48 HA -0.03 0.18 0.61 -0.75 4.32 4.32 1zhbH1 LYS 48 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1zhbH1 LYS 48 HB3 -0.02 -0.03 0.21 -0.04 1.79 1.92 1zhbH1 LYS 48 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 1zhbH1 LYS 48 HG3 -0.03 0.03 -0.06 -0.04 1.46 1.37 1zhbH1 LYS 48 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.68 1zhbH1 LYS 48 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1zhbH1 LYS 48 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1zhbH1 LYS 48 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1zhbH1 VAL 49 H -0.06 0.34 0.18 -0.55 8.24 8.16 1zhbH1 VAL 49 HA -0.12 0.14 0.96 -0.75 4.13 4.36 1zhbH1 VAL 49 HB -0.07 0.05 0.10 -0.04 2.12 2.16 1zhbH1 VAL 49 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.60 1zhbH1 VAL 49 HG23 -0.07 -0.02 -0.18 -0.04 0.95 0.64 1zhbH1 GLU 50 H -0.32 0.60 0.39 -0.55 8.60 8.73 1zhbH1 GLU 50 HA -0.15 0.08 0.67 -0.75 4.29 4.14 1zhbH1 GLU 50 HB2 -1.26 -0.01 0.15 -0.04 2.09 0.92 1zhbH1 GLU 50 HB3 -0.23 -0.00 0.03 -0.04 1.99 1.74 1zhbH1 GLU 50 HG2 -0.25 0.02 0.07 -0.04 2.34 2.14 1zhbH1 GLU 50 HG3 -0.25 -0.05 0.01 -0.04 2.34 2.01 1zhbH1 MET 51 H -0.06 0.21 0.23 -0.55 8.47 8.30 1zhbH1 MET 51 HA -0.02 0.18 1.04 -0.75 4.52 4.97 1zhbH1 MET 51 HB2 -0.04 0.01 -0.00 -0.04 2.15 2.07 1zhbH1 MET 51 HB3 -0.02 0.01 0.05 -0.04 2.03 2.04 1zhbH1 MET 51 HG2 -0.02 0.00 -0.01 -0.04 2.63 2.56 1zhbH1 MET 51 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 1zhbH1 MET 51 HE3 -0.05 0.04 0.02 -0.04 2.10 2.08 1zhbH1 SER 52 H 0.07 0.38 0.28 -0.55 8.46 8.64 1zhbH1 SER 52 HA 0.06 0.05 0.56 -0.75 4.49 4.40 1zhbH1 SER 52 HB2 0.09 0.02 0.18 -0.04 3.95 4.20 1zhbH1 SER 52 HB3 0.12 0.03 0.18 -0.04 3.93 4.21 1zhbH1 ASP 53 H 0.03 0.05 0.18 -0.55 8.40 8.11 1zhbH1 ASP 53 HA 0.02 0.14 0.57 -0.75 4.63 4.60 1zhbH1 ASP 53 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1zhbH1 ASP 53 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1zhbH1 MET 54 H 0.02 0.06 0.16 -0.55 8.47 8.17 1zhbH1 MET 54 HA 0.03 0.08 0.39 -0.75 4.52 4.26 1zhbH1 MET 54 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 1zhbH1 MET 54 HB3 0.03 -0.05 0.19 -0.04 2.03 2.16 1zhbH1 MET 54 HG2 0.12 -0.04 -0.07 -0.04 2.63 2.60 1zhbH1 MET 54 HG3 0.23 0.07 -0.33 -0.04 2.56 2.49 1zhbH1 MET 54 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 1zhbH1 SER 55 H -0.10 0.30 0.36 -0.55 8.46 8.48 1zhbH1 SER 55 HA -0.06 0.09 0.69 -0.75 4.49 4.45 1zhbH1 SER 55 HB2 -0.80 0.04 0.05 -0.04 3.95 3.20 1zhbH1 SER 55 HB3 -0.23 -0.04 0.09 -0.04 3.93 3.71 1zhbH1 PHE 56 H -0.33 0.22 0.18 -0.55 8.34 7.86 1zhbH1 PHE 56 HA -0.23 0.19 0.87 -0.75 4.62 4.70 1zhbH1 PHE 56 HB2 -0.66 0.12 -0.35 -0.04 3.15 2.21 1zhbH1 PHE 56 HB3 -1.15 -0.03 -0.31 -0.04 3.06 1.52 1zhbH1 PHE 56 HD2 -0.07 0.14 -0.20 -0.04 7.28 7.11 1zhbH1 PHE 56 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 1zhbH1 PHE 56 HZ 0.19 -0.02 -0.03 -0.04 7.32 7.42 1zhbH1 SER 57 H 0.13 0.67 0.17 -0.55 8.46 8.88 1zhbH1 SER 57 HA 0.02 0.16 0.57 -0.75 4.49 4.49 1zhbH1 SER 57 HB2 -0.00 -0.12 0.04 -0.04 3.95 3.83 1zhbH1 SER 57 HB3 -0.05 -0.06 0.14 -0.04 3.93 3.93 1zhbH1 LYS 58 H -0.11 0.17 0.16 -0.55 8.42 8.09 1zhbH1 LYS 58 HA -0.33 0.16 0.40 -0.75 4.32 3.80 1zhbH1 LYS 58 HB2 -0.22 0.05 0.15 -0.04 1.87 1.80 1zhbH1 LYS 58 HB3 -0.16 0.02 0.13 -0.04 1.79 1.75 1zhbH1 LYS 58 HG2 -0.11 -0.07 0.09 -0.04 1.46 1.33 1zhbH1 LYS 58 HG3 -0.13 0.04 -0.13 -0.04 1.46 1.19 1zhbH1 LYS 58 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 1zhbH1 LYS 58 HD3 -0.10 0.01 0.03 -0.04 1.68 1.59 1zhbH1 LYS 58 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 1zhbH1 LYS 58 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.88 1zhbH1 ASP 59 H -0.13 -0.01 -0.38 -0.55 8.40 7.34 1zhbH1 ASP 59 HA -0.23 0.26 0.85 -0.75 4.63 4.75 1zhbH1 ASP 59 HB2 0.01 0.07 0.16 -0.04 2.71 2.90 1zhbH1 ASP 59 HB3 -0.06 -0.01 0.04 -0.04 2.70 2.63 1zhbH1 TRP 60 H -0.22 0.55 -0.36 -0.55 7.97 7.38 1zhbH1 TRP 60 HA -0.20 0.08 0.26 -0.75 4.62 4.01 1zhbH1 TRP 60 HB2 -0.12 0.19 0.12 -0.04 3.23 3.38 1zhbH1 TRP 60 HB3 -0.25 -0.05 0.08 -0.04 3.23 2.98 1zhbH1 TRP 60 HD1 -0.06 0.08 -0.20 -0.04 7.22 7.00 1zhbH1 TRP 60 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 1zhbH1 TRP 60 HE3 -0.56 -0.00 -0.01 -0.04 7.59 6.98 1zhbH1 TRP 60 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1zhbH1 TRP 60 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 1zhbH1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.14 1zhbH1 SER 61 H 0.03 -0.06 -0.60 -0.55 8.46 7.29 1zhbH1 SER 61 HA 0.03 0.24 0.57 -0.75 4.49 4.57 1zhbH1 SER 61 HB2 0.01 0.01 -0.11 -0.04 3.95 3.82 1zhbH1 SER 61 HB3 0.05 0.09 -0.07 -0.04 3.93 3.95 1zhbH1 PHE 62 H -0.13 0.62 0.26 -0.55 8.34 8.54 1zhbH1 PHE 62 HA -0.12 0.22 0.89 -0.75 4.62 4.86 1zhbH1 PHE 62 HB2 -1.16 0.03 0.01 -0.04 3.15 1.99 1zhbH1 PHE 62 HB3 -0.47 0.01 0.10 -0.04 3.06 2.66 1zhbH1 PHE 62 HD2 -0.09 0.12 -0.02 -0.04 7.28 7.24 1zhbH1 PHE 62 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 1zhbH1 PHE 62 HZ -0.12 -0.03 -0.02 -0.04 7.32 7.12 1zhbH1 TYR 63 H -0.29 0.58 0.34 -0.55 8.29 8.37 1zhbH1 TYR 63 HA 0.12 0.23 0.75 -0.75 4.56 4.90 1zhbH1 TYR 63 HB2 -0.09 0.07 0.06 -0.04 3.06 3.06 1zhbH1 TYR 63 HB3 -0.08 -0.10 -0.06 -0.04 2.98 2.70 1zhbH1 TYR 63 HD2 0.09 0.00 -0.30 -0.04 7.15 6.90 1zhbH1 TYR 63 HE2 0.03 -0.01 -0.31 -0.04 6.85 6.52 1zhbH1 ILE 64 H 0.30 0.71 0.36 -0.55 8.25 9.07 1zhbH1 ILE 64 HA 0.15 0.17 0.79 -0.75 4.18 4.53 1zhbH1 ILE 64 HB 0.15 -0.03 0.03 -0.04 1.89 2.00 1zhbH1 ILE 64 HG12 0.23 -0.01 -0.44 -0.04 1.49 1.23 1zhbH1 ILE 64 HG13 0.17 0.01 -0.13 -0.04 1.21 1.22 1zhbH1 ILE 64 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.73 1zhbH1 ILE 64 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 1zhbH1 LEU 65 H 0.19 0.17 0.18 -0.55 8.37 8.37 1zhbH1 LEU 65 HA 0.30 0.25 1.10 -0.75 4.35 5.25 1zhbH1 LEU 65 HB2 0.29 0.00 -0.01 -0.04 1.64 1.89 1zhbH1 LEU 65 HB3 0.18 -0.06 0.15 -0.04 1.64 1.87 1zhbH1 LEU 65 HG 0.13 0.00 -0.38 -0.04 1.64 1.35 1zhbH1 LEU 65 HD13 0.03 0.03 -0.09 -0.04 0.93 0.86 1zhbH1 LEU 65 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1zhbH1 ALA 66 H 0.07 0.76 0.36 -0.55 8.40 9.05 1zhbH1 ALA 66 HA -0.01 0.35 1.11 -0.75 4.34 5.04 1zhbH1 ALA 66 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.36 1zhbH1 HIS 67 H -0.24 0.70 0.37 -0.55 8.41 8.70 1zhbH1 HIS 67 HA -0.17 0.36 0.76 -0.75 4.63 4.83 1zhbH1 HIS 67 HB2 -0.14 -0.03 -0.02 -0.04 3.26 3.04 1zhbH1 HIS 67 HB3 -0.11 0.02 -0.30 -0.04 3.20 2.76 1zhbH1 HIS 67 HD2 -0.05 -0.05 -0.32 -0.04 6.97 6.50 1zhbH1 HIS 67 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.58 1zhbH1 THR 68 H -0.07 0.44 0.33 -0.55 8.28 8.43 1zhbH1 THR 68 HA -0.07 0.12 0.81 -0.75 4.39 4.49 1zhbH1 THR 68 HB -0.11 0.01 -0.08 -0.04 4.32 4.10 1zhbH1 THR 68 HG23 -0.15 -0.01 -0.15 -0.04 1.22 0.87 1zhbH1 GLU 69 H 0.04 0.17 0.21 -0.55 8.60 8.47 1zhbH1 GLU 69 HA 0.11 0.16 0.81 -0.75 4.29 4.61 1zhbH1 GLU 69 HB2 0.05 -0.01 0.14 -0.04 2.09 2.22 1zhbH1 GLU 69 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 1zhbH1 GLU 69 HG2 0.07 -0.02 0.07 -0.04 2.34 2.42 1zhbH1 GLU 69 HG3 0.04 0.01 0.13 -0.04 2.34 2.48 1zhbH1 PHE 70 H 0.17 0.68 0.38 -0.55 8.34 9.02 1zhbH1 PHE 70 HA -0.02 0.09 0.53 -0.75 4.62 4.47 1zhbH1 PHE 70 HB2 -0.07 -0.04 -0.01 -0.04 3.15 3.00 1zhbH1 PHE 70 HB3 -0.15 0.06 -0.46 -0.04 3.06 2.47 1zhbH1 PHE 70 HD2 -0.47 0.01 -0.27 -0.04 7.28 6.51 1zhbH1 PHE 70 HE2 -0.53 0.02 -0.33 -0.04 7.38 6.50 1zhbH1 PHE 70 HZ -0.82 0.00 -0.12 -0.04 7.32 6.34 1zhbH1 THR 71 H -0.00 0.18 0.02 -0.55 8.28 7.93 1zhbH1 THR 71 HA -0.39 0.32 0.77 -0.75 4.39 4.35 1zhbH1 THR 71 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 1zhbH1 THR 71 HG23 -0.06 0.01 -0.37 -0.04 1.22 0.76 1zhbH1 PRO 72 HA 0.21 -0.01 0.20 -0.51 4.44 4.34 1zhbH1 PRO 72 HB2 0.25 0.04 -0.12 -0.04 2.28 2.41 1zhbH1 PRO 72 HB3 0.34 -0.00 -0.01 -0.04 2.02 2.30 1zhbH1 PRO 72 HG2 -0.04 0.23 0.08 -0.04 2.03 2.25 1zhbH1 PRO 72 HG3 -0.14 -0.01 0.03 -0.04 2.03 1.86 1zhbH1 PRO 72 HD2 -0.35 0.47 0.19 -0.04 3.68 3.95 1zhbH1 PRO 72 HD3 -1.30 0.12 -0.01 -0.04 3.65 2.42 1zhbH1 THR 73 H 0.24 0.10 0.23 -0.55 8.28 8.30 1zhbH1 THR 73 HA 0.08 0.17 0.92 -0.75 4.39 4.80 1zhbH1 THR 73 HB 0.07 -0.07 0.21 -0.04 4.32 4.48 1zhbH1 THR 73 HG23 0.07 0.07 0.04 -0.04 1.22 1.36 1zhbH1 GLU 74 H 0.07 0.17 0.15 -0.55 8.60 8.43 1zhbH1 GLU 74 HA 0.07 0.13 0.39 -0.75 4.29 4.13 1zhbH1 GLU 74 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 1zhbH1 GLU 74 HB3 0.04 0.03 0.11 -0.04 1.99 2.12 1zhbH1 GLU 74 HG2 0.04 -0.10 0.13 -0.04 2.34 2.37 1zhbH1 GLU 74 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1zhbH1 THR 75 H 0.08 -0.05 -0.21 -0.55 8.28 7.55 1zhbH1 THR 75 HA 0.05 0.20 0.46 -0.75 4.39 4.34 1zhbH1 THR 75 HB 0.04 -0.05 0.01 -0.04 4.32 4.27 1zhbH1 THR 75 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1zhbH1 ASP 76 H 0.14 -0.02 -0.18 -0.55 8.40 7.79 1zhbH1 ASP 76 HA 0.01 0.05 0.37 -0.75 4.63 4.32 1zhbH1 ASP 76 HB2 0.34 -0.03 0.07 -0.04 2.71 3.05 1zhbH1 ASP 76 HB3 -0.19 0.05 -0.08 -0.04 2.70 2.44 1zhbH1 THR 77 H -0.02 0.12 0.27 -0.55 8.28 8.10 1zhbH1 THR 77 HA 0.28 0.23 0.96 -0.75 4.39 5.10 1zhbH1 THR 77 HB 0.21 0.03 0.10 -0.04 4.32 4.62 1zhbH1 THR 77 HG23 0.06 0.05 -0.03 -0.04 1.22 1.25 1zhbH1 TYR 78 H 0.51 0.25 0.24 -0.55 8.29 8.74 1zhbH1 TYR 78 HA 0.07 0.32 1.04 -0.75 4.56 5.24 1zhbH1 TYR 78 HB2 0.16 -0.07 0.02 -0.04 3.06 3.13 1zhbH1 TYR 78 HB3 -0.11 0.07 0.04 -0.04 2.98 2.94 1zhbH1 TYR 78 HD2 0.16 0.04 -0.18 -0.04 7.15 7.14 1zhbH1 TYR 78 HE2 0.22 0.03 -0.14 -0.04 6.85 6.92 1zhbH1 ALA 79 H 0.04 0.61 0.37 -0.55 8.40 8.88 1zhbH1 ALA 79 HA -0.06 0.08 0.69 -0.75 4.34 4.29 1zhbH1 ALA 79 HB3 -0.56 0.00 -0.19 -0.04 1.41 0.63 1zhbH1 CYS 80 H -0.13 0.63 0.28 -0.55 8.50 8.73 1zhbH1 CYS 80 HA -0.08 0.30 1.09 -0.75 4.58 5.14 1zhbH1 CYS 80 HB2 -0.06 -0.04 -0.05 -0.04 2.97 2.77 1zhbH1 CYS 80 HB3 -0.04 -0.04 0.08 -0.04 2.97 2.94 1zhbH1 ARG 81 H -0.07 0.85 0.30 -0.55 8.46 8.98 1zhbH1 ARG 81 HA -0.07 0.34 1.07 -0.75 4.34 4.93 1zhbH1 ARG 81 HB2 -0.07 -0.08 -0.15 -0.04 1.90 1.56 1zhbH1 ARG 81 HB3 -0.05 -0.06 0.03 -0.04 1.80 1.67 1zhbH1 ARG 81 HG2 -0.04 0.01 -0.40 -0.04 1.67 1.20 1zhbH1 ARG 81 HG3 -0.03 0.06 -0.29 -0.04 1.67 1.36 1zhbH1 ARG 81 HD2 -0.02 -0.01 -0.18 -0.04 3.22 2.98 1zhbH1 ARG 81 HD3 -0.03 -0.05 -0.17 -0.04 3.22 2.94 1zhbH1 VAL 82 H -0.04 0.75 0.29 -0.55 8.24 8.69 1zhbH1 VAL 82 HA -0.08 0.33 1.15 -0.75 4.13 4.78 1zhbH1 VAL 82 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 1zhbH1 VAL 82 HG13 -0.16 0.00 -0.20 -0.04 0.97 0.57 1zhbH1 VAL 82 HG23 -0.08 -0.01 -0.26 -0.04 0.95 0.55 1zhbH1 LYS 83 H -0.07 0.73 0.33 -0.55 8.42 8.86 1zhbH1 LYS 83 HA -0.00 0.14 0.89 -0.75 4.32 4.59 1zhbH1 LYS 83 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 1zhbH1 LYS 83 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.73 1zhbH1 LYS 83 HG2 -0.00 0.08 -0.06 -0.04 1.46 1.44 1zhbH1 LYS 83 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1zhbH1 LYS 83 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1zhbH1 LYS 83 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.49 1zhbH1 LYS 83 HE2 0.00 0.09 -0.12 -0.04 2.99 2.92 1zhbH1 LYS 83 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1zhbH1 HIS 84 H 0.05 0.39 0.13 -0.55 8.41 8.43 1zhbH1 HIS 84 HA -0.04 0.17 0.78 -0.75 4.63 4.78 1zhbH1 HIS 84 HB2 -0.15 0.03 -0.34 -0.04 3.26 2.76 1zhbH1 HIS 84 HB3 -0.05 -0.02 -0.05 -0.04 3.20 3.04 1zhbH1 HIS 84 HD2 -0.16 0.19 0.09 -0.04 6.97 7.05 1zhbH1 HIS 84 HE1 0.16 0.32 -0.12 -0.04 7.75 8.07 1zhbH1 ASP 85 H -0.66 0.25 0.12 -0.55 8.40 7.57 1zhbH1 ASP 85 HA -0.09 0.11 0.22 -0.75 4.63 4.11 1zhbH1 ASP 85 HB2 -0.26 0.05 0.06 -0.04 2.71 2.51 1zhbH1 ASP 85 HB3 -0.09 0.02 0.03 -0.04 2.70 2.62 1zhbH1 SER 86 H -0.01 0.07 -0.36 -0.55 8.46 7.61 1zhbH1 SER 86 HA 0.07 0.11 0.51 -0.75 4.49 4.42 1zhbH1 SER 86 HB2 0.16 -0.01 -0.09 -0.04 3.95 3.97 1zhbH1 SER 86 HB3 0.31 0.09 -0.14 -0.04 3.93 4.15 1zhbH1 MET 87 H 0.06 0.60 -0.28 -0.55 8.47 8.31 1zhbH1 MET 87 HA 0.04 0.08 0.90 -0.75 4.52 4.79 1zhbH1 MET 87 HB2 0.04 0.11 0.08 -0.04 2.15 2.34 1zhbH1 MET 87 HB3 0.04 -0.05 0.11 -0.04 2.03 2.08 1zhbH1 MET 87 HG2 0.07 0.07 -0.29 -0.04 2.63 2.43 1zhbH1 MET 87 HG3 0.13 -0.11 -0.21 -0.04 2.56 2.33 1zhbH1 MET 87 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1zhbH1 ALA 88 H 0.02 0.12 0.09 -0.55 8.40 8.09 1zhbH1 ALA 88 HA 0.01 0.08 0.49 -0.75 4.34 4.16 1zhbH1 ALA 88 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1zhbH1 GLU 89 H 0.02 0.05 -0.14 -0.55 8.60 7.98 1zhbH1 GLU 89 HA 0.01 0.24 0.90 -0.75 4.29 4.68 1zhbH1 GLU 89 HB2 0.02 -0.08 -0.02 -0.04 2.09 1.97 1zhbH1 GLU 89 HB3 0.01 0.13 -0.00 -0.04 1.99 2.09 1zhbH1 GLU 89 HG2 0.01 -0.09 -0.29 -0.04 2.34 1.93 1zhbH1 GLU 89 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 1zhbH1 PRO 90 HA 0.00 0.25 0.80 -0.51 4.44 4.99 1zhbH1 PRO 90 HB2 -0.01 -0.05 -0.14 -0.04 2.28 2.05 1zhbH1 PRO 90 HB3 -0.01 0.02 -0.16 -0.04 2.02 1.83 1zhbH1 PRO 90 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 1zhbH1 PRO 90 HG3 -0.00 0.04 0.00 -0.04 2.03 2.03 1zhbH1 PRO 90 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 1zhbH1 PRO 90 HD3 0.00 0.19 0.20 -0.04 3.65 4.00 1zhbH1 LYS 91 H -0.01 0.45 0.33 -0.55 8.42 8.64 1zhbH1 LYS 91 HA 0.01 0.10 0.75 -0.75 4.32 4.42 1zhbH1 LYS 91 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 1zhbH1 LYS 91 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1zhbH1 LYS 91 HG2 0.01 -0.06 -0.28 -0.04 1.46 1.09 1zhbH1 LYS 91 HG3 0.03 0.01 0.01 -0.04 1.46 1.46 1zhbH1 LYS 91 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1zhbH1 LYS 91 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1zhbH1 LYS 91 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 1zhbH1 LYS 91 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.87 1zhbH1 THR 92 H 0.02 0.21 0.17 -0.55 8.28 8.13 1zhbH1 THR 92 HA -0.09 0.38 0.98 -0.75 4.39 4.91 1zhbH1 THR 92 HB 0.03 -0.02 0.06 -0.04 4.32 4.36 1zhbH1 THR 92 HG23 -0.43 -0.03 -0.28 -0.04 1.22 0.44 1zhbH1 VAL 93 H -0.10 0.58 0.23 -0.55 8.24 8.40 1zhbH1 VAL 93 HA 0.08 0.13 0.87 -0.75 4.13 4.46 1zhbH1 VAL 93 HB 0.06 0.05 0.07 -0.04 2.12 2.25 1zhbH1 VAL 93 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 1zhbH1 VAL 93 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 1zhbH1 TYR 94 H 0.29 0.15 0.11 -0.55 8.29 8.29 1zhbH1 TYR 94 HA 0.13 0.12 0.72 -0.75 4.56 4.78 1zhbH1 TYR 94 HB2 0.06 -0.07 0.08 -0.04 3.06 3.09 1zhbH1 TYR 94 HB3 0.10 0.13 0.05 -0.04 2.98 3.22 1zhbH1 TYR 94 HD2 0.06 0.03 -0.06 -0.04 7.15 7.14 1zhbH1 TYR 94 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 1zhbH1 TRP 95 H 0.38 0.50 0.21 -0.55 7.97 8.51 1zhbH1 TRP 95 HA 0.07 0.10 0.52 -0.75 4.62 4.57 1zhbH1 TRP 95 HB2 0.03 0.01 -0.05 -0.04 3.23 3.18 1zhbH1 TRP 95 HB3 0.14 -0.05 0.11 -0.04 3.23 3.40 1zhbH1 TRP 95 HD1 0.07 0.21 -0.29 -0.04 7.22 7.17 1zhbH1 TRP 95 HE1 0.09 0.02 -0.06 -0.04 10.20 10.20 1zhbH1 TRP 95 HE3 0.22 -0.04 -0.06 -0.04 7.59 7.67 1zhbH1 TRP 95 HZ2 0.13 0.08 0.02 -0.04 7.44 7.63 1zhbH1 TRP 95 HZ3 0.26 0.06 -0.07 -0.04 7.13 7.34 1zhbH1 TRP 95 HH2 0.18 0.03 -0.05 -0.04 7.19 7.30 1zhbH1 ASP 96 H 0.10 0.31 0.18 -0.55 8.40 8.44 1zhbH1 ASP 96 HA -0.30 0.22 0.63 -0.75 4.63 4.43 1zhbH1 ASP 96 HB2 -0.02 0.26 0.09 -0.04 2.71 3.01 1zhbH1 ASP 96 HB3 -0.02 -0.10 0.23 -0.04 2.70 2.77 1zhbH1 ARG 97 H -0.79 0.24 0.01 -0.55 8.46 7.36 1zhbH1 ARG 97 HA -0.53 0.11 0.35 -0.75 4.34 3.51 1zhbH1 ARG 97 HB2 -0.20 0.10 0.13 -0.04 1.90 1.88 1zhbH1 ARG 97 HB3 -1.27 0.02 0.06 -0.04 1.80 0.57 1zhbH1 ARG 97 HG2 -0.40 -0.08 0.05 -0.04 1.67 1.19 1zhbH1 ARG 97 HG3 -0.20 0.02 -0.13 -0.04 1.67 1.32 1zhbH1 ARG 97 HD2 -0.12 0.00 -0.03 -0.04 3.22 3.03 1zhbH1 ARG 97 HD3 -0.09 0.06 -0.05 -0.04 3.22 3.10 1zhbH1 ASP 98 H -0.18 -0.27 -0.54 -0.55 8.40 6.86 1zhbH1 ASP 98 HA -0.01 0.28 0.71 -0.75 4.63 4.86 1zhbH1 ASP 98 HB2 -0.05 -0.16 0.02 -0.04 2.71 2.48 1zhbH1 ASP 98 HB3 -0.02 0.07 0.02 -0.04 2.70 2.73 1zhbH1 MET 99 H -0.06 -0.12 -0.04 -0.55 8.47 7.70 1zhbH1 MET 99 HA 0.03 0.19 0.26 -0.75 4.52 4.25 1zhbH1 MET 99 HB2 -0.00 -0.05 -0.03 -0.04 2.15 2.03 1zhbH1 MET 99 HB3 0.02 0.02 0.10 -0.04 2.03 2.12 1zhbH1 MET 99 HG2 0.02 0.12 0.26 -0.04 2.63 2.99 1zhbH1 MET 99 HG3 0.01 0.02 -0.31 -0.04 2.56 2.23 1zhbH1 MET 99 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03