============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 28 0.840 21.261 -9.900 -26.749 -99.200 -91.000 TYR 37 0.840 21.974 -13.773 -21.925 -99.200 -91.000 PHE 42 1.000 16.607 -19.824 -15.430 -99.200 -91.000 TYR 46 0.840 18.631 -23.615 -13.255 -99.200 -91.000 TRP 50 1.040 13.520 -23.519 -17.976 -99.200 -91.000 TRP6 50 1.020 12.691 -22.733 -15.909 -99.200 -91.000 HIS 51 0.900 7.365 -22.374 -22.534 -99.200 -91.000 PHE 58 1.000 4.967 -9.310 -19.100 -99.200 -91.000 TYR 61 0.840 -5.189 -17.767 -15.487 -99.200 -91.000 HIS 64 0.900 3.451 -22.165 -11.836 -99.200 -91.000 HIS 68 0.900 10.770 -26.733 -12.459 -99.200 -91.000 PHE 69 1.000 4.870 -17.883 -12.363 -99.200 -91.000 TYR 71 0.840 4.918 -10.632 -13.170 -99.200 -91.000 PHE 72 1.000 13.151 -11.645 -12.714 -99.200 -91.000 TYR 73 0.840 7.484 -5.172 -12.793 -99.200 -91.000 PHE 82 1.000 5.298 -20.061 -18.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvhC1 LYS 5 HA 0.02 -0.06 0.23 -0.75 4.32 3.76 3dvhC1 LYS 5 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 3dvhC1 LYS 5 HB3 0.01 -0.06 0.07 -0.04 1.79 1.78 3dvhC1 LYS 5 HG2 0.01 0.06 -0.50 -0.04 1.46 0.98 3dvhC1 LYS 5 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.36 3dvhC1 LYS 5 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3dvhC1 LYS 5 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 3dvhC1 LYS 5 HE2 -0.01 0.03 -0.13 -0.04 2.99 2.83 3dvhC1 LYS 5 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 3dvhC1 ALA 6 H 0.04 0.10 0.10 -0.55 8.40 8.09 3dvhC1 ALA 6 HA 0.13 0.37 0.70 -0.75 4.34 4.79 3dvhC1 ALA 6 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 3dvhC1 VAL 7 H 0.16 0.63 0.29 -0.55 8.24 8.77 3dvhC1 VAL 7 HA 0.04 0.15 0.92 -0.75 4.13 4.49 3dvhC1 VAL 7 HB 0.04 -0.06 0.11 -0.04 2.12 2.16 3dvhC1 VAL 7 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 3dvhC1 VAL 7 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.66 3dvhC1 ILE 8 H 0.04 0.17 0.07 -0.55 8.25 7.98 3dvhC1 ILE 8 HA 0.11 0.08 0.94 -0.75 4.18 4.56 3dvhC1 ILE 8 HB 0.02 0.01 0.09 -0.04 1.89 1.96 3dvhC1 ILE 8 HG12 -0.10 0.04 -0.10 -0.04 1.49 1.29 3dvhC1 ILE 8 HG13 -0.01 -0.06 -0.18 -0.04 1.21 0.91 3dvhC1 ILE 8 HG23 0.04 0.00 -0.16 -0.04 0.93 0.77 3dvhC1 ILE 8 HD13 -0.10 0.00 -0.08 -0.04 0.88 0.65 3dvhC1 LYS 9 H 0.04 0.47 0.40 -0.55 8.42 8.78 3dvhC1 LYS 9 HA 0.07 0.12 0.68 -0.75 4.32 4.43 3dvhC1 LYS 9 HB2 -0.11 0.10 0.08 -0.04 1.87 1.89 3dvhC1 LYS 9 HB3 0.20 -0.03 0.00 -0.04 1.79 1.92 3dvhC1 LYS 9 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 3dvhC1 LYS 9 HG3 -0.05 -0.01 -0.08 -0.04 1.46 1.28 3dvhC1 LYS 9 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.70 3dvhC1 LYS 9 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 3dvhC1 LYS 9 HE2 -0.14 0.00 -0.09 -0.04 2.99 2.72 3dvhC1 LYS 9 HE3 -0.26 0.01 -0.05 -0.04 2.99 2.65 3dvhC1 ASN 10 H 0.18 0.41 0.17 -0.55 8.53 8.75 3dvhC1 ASN 10 HA 0.16 0.14 0.71 -0.75 4.76 5.02 3dvhC1 ASN 10 HB2 0.52 -0.08 0.05 -0.04 2.88 3.33 3dvhC1 ASN 10 HB3 0.29 0.02 -0.06 -0.04 2.79 2.99 3dvhC1 ASN 10 HD21 0.11 -0.01 -0.04 -0.04 7.03 7.06 3dvhC1 ASN 10 HD22 0.11 -0.01 0.03 -0.04 7.74 7.83 3dvhC1 ALA 11 H 0.13 0.28 0.16 -0.55 8.40 8.43 3dvhC1 ALA 11 HA 0.23 0.20 0.80 -0.75 4.34 4.81 3dvhC1 ALA 11 HB3 0.07 0.01 0.04 -0.04 1.41 1.48 3dvhC1 ASP 12 H 0.24 0.88 0.07 -0.55 8.40 9.04 3dvhC1 ASP 12 HA 0.09 0.11 0.50 -0.75 4.63 4.57 3dvhC1 ASP 12 HB2 0.09 0.09 0.02 -0.04 2.71 2.87 3dvhC1 ASP 12 HB3 0.11 0.01 0.12 -0.04 2.70 2.90 3dvhC1 MET 13 H 0.06 0.39 0.08 -0.55 8.47 8.45 3dvhC1 MET 13 HA -0.00 0.17 0.44 -0.75 4.52 4.37 3dvhC1 MET 13 HB2 0.01 -0.04 0.17 -0.04 2.15 2.24 3dvhC1 MET 13 HB3 0.10 0.07 -0.01 -0.04 2.03 2.14 3dvhC1 MET 13 HG2 0.07 0.03 -0.25 -0.04 2.63 2.45 3dvhC1 MET 13 HG3 0.02 0.02 -0.27 -0.04 2.56 2.28 3dvhC1 MET 13 HE3 0.23 0.01 -0.26 -0.04 2.10 2.04 3dvhC1 SER 14 H -0.03 0.21 0.18 -0.55 8.46 8.27 3dvhC1 SER 14 HA 0.00 0.12 0.39 -0.75 4.49 4.25 3dvhC1 SER 14 HB2 0.00 -0.06 0.16 -0.04 3.95 4.02 3dvhC1 SER 14 HB3 -0.00 0.15 0.17 -0.04 3.93 4.20 3dvhC1 GLU 15 H 0.00 0.19 0.21 -0.55 8.60 8.45 3dvhC1 GLU 15 HA -0.01 0.13 0.46 -0.75 4.29 4.12 3dvhC1 GLU 15 HB2 0.00 -0.01 0.18 -0.04 2.09 2.22 3dvhC1 GLU 15 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 3dvhC1 GLU 15 HG2 -0.00 0.04 0.07 -0.04 2.34 2.41 3dvhC1 GLU 15 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 3dvhC1 GLU 16 H -0.00 0.06 -0.10 -0.55 8.60 8.02 3dvhC1 GLU 16 HA -0.00 0.13 0.51 -0.75 4.29 4.17 3dvhC1 GLU 16 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3dvhC1 GLU 16 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 3dvhC1 GLU 16 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.08 3dvhC1 GLU 16 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 3dvhC1 MET 17 H -0.03 0.06 -0.17 -0.55 8.47 7.79 3dvhC1 MET 17 HA -0.07 0.09 0.45 -0.75 4.52 4.25 3dvhC1 MET 17 HB2 -0.07 -0.04 0.08 -0.04 2.15 2.08 3dvhC1 MET 17 HB3 -0.14 0.07 -0.05 -0.04 2.03 1.87 3dvhC1 MET 17 HG2 -0.65 0.08 0.03 -0.04 2.63 2.04 3dvhC1 MET 17 HG3 -0.08 -0.09 0.04 -0.04 2.56 2.39 3dvhC1 MET 17 HE3 -0.17 0.02 0.01 -0.04 2.10 1.92 3dvhC1 GLN 18 H -0.04 0.45 -0.33 -0.55 8.47 8.01 3dvhC1 GLN 18 HA -0.12 0.05 0.45 -0.75 4.36 3.98 3dvhC1 GLN 18 HB2 -0.05 0.15 0.13 -0.04 2.15 2.34 3dvhC1 GLN 18 HB3 -0.11 -0.02 -0.07 -0.04 2.02 1.78 3dvhC1 GLN 18 HG2 -0.07 -0.05 -0.02 -0.04 2.40 2.22 3dvhC1 GLN 18 HG3 -0.02 0.07 -0.14 -0.04 2.39 2.26 3dvhC1 GLN 18 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.79 3dvhC1 GLN 18 HE22 0.00 0.31 -0.39 -0.04 7.69 7.58 3dvhC1 GLN 19 H -0.05 0.44 -0.11 -0.55 8.47 8.20 3dvhC1 GLN 19 HA -0.08 0.01 0.43 -0.75 4.36 3.96 3dvhC1 GLN 19 HB2 -0.03 0.05 0.15 -0.04 2.15 2.28 3dvhC1 GLN 19 HB3 -0.02 0.14 0.16 -0.04 2.02 2.27 3dvhC1 GLN 19 HG2 -0.01 -0.00 0.00 -0.04 2.40 2.35 3dvhC1 GLN 19 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.22 3dvhC1 GLN 19 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 3dvhC1 GLN 19 HE22 -0.02 0.02 0.02 -0.04 7.69 7.66 3dvhC1 ASP 20 H 0.00 0.43 -0.21 -0.55 8.40 8.07 3dvhC1 ASP 20 HA 0.04 0.03 0.53 -0.75 4.63 4.47 3dvhC1 ASP 20 HB2 0.05 0.02 0.13 -0.04 2.71 2.87 3dvhC1 ASP 20 HB3 0.09 0.05 -0.12 -0.04 2.70 2.68 3dvhC1 ALA 21 H 0.10 0.61 -0.16 -0.55 8.40 8.40 3dvhC1 ALA 21 HA 0.10 0.01 0.43 -0.75 4.34 4.13 3dvhC1 ALA 21 HB3 -0.21 0.04 0.05 -0.04 1.41 1.25 3dvhC1 VAL 22 H -0.26 0.57 -0.17 -0.55 8.24 7.83 3dvhC1 VAL 22 HA -0.08 0.01 0.32 -0.75 4.13 3.62 3dvhC1 VAL 22 HB -0.11 0.12 0.15 -0.04 2.12 2.24 3dvhC1 VAL 22 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 3dvhC1 VAL 22 HG23 -0.44 0.06 -0.05 -0.04 0.95 0.48 3dvhC1 ASP 23 H 0.01 0.63 -0.05 -0.55 8.40 8.43 3dvhC1 ASP 23 HA 0.04 -0.01 0.44 -0.75 4.63 4.36 3dvhC1 ASP 23 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 3dvhC1 ASP 23 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.62 3dvhC1 CYS 24 H 0.13 0.80 -0.09 -0.55 8.50 8.79 3dvhC1 CYS 24 HA 0.22 -0.00 0.59 -0.75 4.58 4.64 3dvhC1 CYS 24 HB2 0.22 -0.01 0.07 -0.04 2.97 3.21 3dvhC1 CYS 24 HB3 0.26 0.11 0.14 -0.04 2.97 3.44 3dvhC1 ALA 25 H 0.17 0.70 -0.13 -0.55 8.40 8.60 3dvhC1 ALA 25 HA 0.11 -0.02 0.33 -0.75 4.34 4.01 3dvhC1 ALA 25 HB3 0.21 0.01 -0.02 -0.04 1.41 1.57 3dvhC1 THR 26 H 0.10 0.60 -0.11 -0.55 8.28 8.32 3dvhC1 THR 26 HA 0.03 0.00 0.46 -0.75 4.39 4.13 3dvhC1 THR 26 HB 0.04 0.11 0.16 -0.04 4.32 4.59 3dvhC1 THR 26 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 3dvhC1 GLN 27 H 0.03 0.54 -0.15 -0.55 8.47 8.36 3dvhC1 GLN 27 HA -0.06 -0.02 0.40 -0.75 4.36 3.93 3dvhC1 GLN 27 HB2 0.10 0.18 0.18 -0.04 2.15 2.56 3dvhC1 GLN 27 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.88 3dvhC1 GLN 27 HG2 0.07 0.27 0.10 -0.04 2.40 2.80 3dvhC1 GLN 27 HG3 0.12 -0.06 0.01 -0.04 2.39 2.42 3dvhC1 GLN 27 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3dvhC1 GLN 27 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 3dvhC1 ALA 28 H -0.16 0.58 -0.17 -0.55 8.40 8.10 3dvhC1 ALA 28 HA -0.62 -0.05 0.47 -0.75 4.34 3.38 3dvhC1 ALA 28 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3dvhC1 LEU 29 H -0.05 0.63 -0.08 -0.55 8.37 8.33 3dvhC1 LEU 29 HA -0.00 0.11 0.52 -0.75 4.35 4.22 3dvhC1 LEU 29 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 3dvhC1 LEU 29 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 3dvhC1 LEU 29 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 3dvhC1 LEU 29 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 3dvhC1 LEU 29 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3dvhC1 GLU 30 H -0.08 0.39 -0.27 -0.55 8.60 8.09 3dvhC1 GLU 30 HA -0.05 0.02 0.39 -0.75 4.29 3.90 3dvhC1 GLU 30 HB2 -0.08 0.09 0.12 -0.04 2.09 2.17 3dvhC1 GLU 30 HB3 -0.06 -0.07 0.01 -0.04 1.99 1.82 3dvhC1 GLU 30 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.20 3dvhC1 GLU 30 HG3 -0.03 0.12 0.01 -0.04 2.34 2.39 3dvhC1 LYS 31 H -0.21 0.38 -0.10 -0.55 8.42 7.94 3dvhC1 LYS 31 HA -0.25 0.06 0.63 -0.75 4.32 4.00 3dvhC1 LYS 31 HB2 -0.33 0.01 0.09 -0.04 1.87 1.60 3dvhC1 LYS 31 HB3 -0.75 0.02 0.09 -0.04 1.79 1.11 3dvhC1 LYS 31 HG2 -0.78 -0.03 -0.05 -0.04 1.46 0.55 3dvhC1 LYS 31 HG3 -0.32 -0.02 0.04 -0.04 1.46 1.12 3dvhC1 LYS 31 HD2 -0.22 0.02 -0.02 -0.04 1.69 1.42 3dvhC1 LYS 31 HD3 -0.89 -0.04 -0.05 -0.04 1.68 0.65 3dvhC1 LYS 31 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.78 3dvhC1 LYS 31 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 3dvhC1 TYR 32 H -0.07 0.70 0.06 -0.55 8.29 8.43 3dvhC1 TYR 32 HA -0.03 0.13 0.94 -0.75 4.56 4.85 3dvhC1 TYR 32 HB2 -0.05 0.08 -0.08 -0.04 3.06 2.97 3dvhC1 TYR 32 HB3 -0.02 -0.22 0.00 -0.04 2.98 2.70 3dvhC1 TYR 32 HD2 -0.07 0.04 -0.00 -0.04 7.15 7.07 3dvhC1 TYR 32 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.85 3dvhC1 ASN 33 H 0.11 0.05 0.17 -0.55 8.53 8.31 3dvhC1 ASN 33 HA 0.04 0.31 0.92 -0.75 4.76 5.27 3dvhC1 ASN 33 HB2 0.03 -0.05 0.05 -0.04 2.88 2.88 3dvhC1 ASN 33 HB3 0.02 -0.03 0.09 -0.04 2.79 2.83 3dvhC1 ASN 33 HD21 -0.00 0.07 -0.07 -0.04 7.03 6.99 3dvhC1 ASN 33 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.65 3dvhC1 ILE 34 H 0.08 0.05 0.10 -0.55 8.25 7.93 3dvhC1 ILE 34 HA 0.01 0.17 0.79 -0.75 4.18 4.40 3dvhC1 ILE 34 HB 0.02 -0.03 0.16 -0.04 1.89 2.00 3dvhC1 ILE 34 HG12 0.02 0.07 0.01 -0.04 1.49 1.55 3dvhC1 ILE 34 HG13 0.04 -0.05 -0.00 -0.04 1.21 1.16 3dvhC1 ILE 34 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3dvhC1 ILE 34 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 3dvhC1 GLU 35 H -0.00 0.20 0.18 -0.55 8.60 8.44 3dvhC1 GLU 35 HA -0.02 0.06 0.21 -0.75 4.29 3.79 3dvhC1 GLU 35 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.21 3dvhC1 GLU 35 HB3 -0.04 0.19 0.10 -0.04 1.99 2.20 3dvhC1 GLU 35 HG2 -0.00 0.00 -0.09 -0.04 2.34 2.21 3dvhC1 GLU 35 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 3dvhC1 PRO 36 HA -0.05 0.11 0.69 -0.51 4.44 4.68 3dvhC1 PRO 36 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.19 3dvhC1 PRO 36 HB3 -0.04 0.07 0.12 -0.04 2.02 2.13 3dvhC1 PRO 36 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 3dvhC1 PRO 36 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 3dvhC1 PRO 36 HD2 -0.02 -0.01 -0.01 -0.04 3.68 3.59 3dvhC1 PRO 36 HD3 -0.03 0.15 0.15 -0.04 3.65 3.88 3dvhC1 ASP 37 H -0.08 0.21 -0.32 -0.55 8.40 7.65 3dvhC1 ASP 37 HA -0.23 0.06 0.48 -0.75 4.63 4.18 3dvhC1 ASP 37 HB2 -0.16 0.12 0.13 -0.04 2.71 2.77 3dvhC1 ASP 37 HB3 -0.82 0.03 -0.02 -0.04 2.70 1.85 3dvhC1 ILE 38 H -0.07 0.58 -0.03 -0.55 8.25 8.17 3dvhC1 ILE 38 HA 0.00 0.07 0.42 -0.75 4.18 3.92 3dvhC1 ILE 38 HB -0.02 0.03 -0.01 -0.04 1.89 1.84 3dvhC1 ILE 38 HG12 0.07 0.22 -0.26 -0.04 1.49 1.47 3dvhC1 ILE 38 HG13 0.05 -0.07 -0.29 -0.04 1.21 0.86 3dvhC1 ILE 38 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 3dvhC1 ILE 38 HD13 0.02 -0.04 -0.43 -0.04 0.88 0.39 3dvhC1 ALA 39 H -0.05 0.61 -0.22 -0.55 8.40 8.19 3dvhC1 ALA 39 HA -0.02 0.00 0.26 -0.75 4.34 3.83 3dvhC1 ALA 39 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 3dvhC1 ALA 40 H -0.06 0.64 -0.12 -0.55 8.40 8.31 3dvhC1 ALA 40 HA -0.02 -0.03 0.40 -0.75 4.34 3.93 3dvhC1 ALA 40 HB3 -0.08 0.03 0.13 -0.04 1.41 1.45 3dvhC1 TYR 41 H 0.06 0.47 -0.35 -0.55 8.29 7.92 3dvhC1 TYR 41 HA 0.00 -0.01 0.28 -0.75 4.56 4.08 3dvhC1 TYR 41 HB2 -0.01 0.03 0.10 -0.04 3.06 3.14 3dvhC1 TYR 41 HB3 0.03 0.17 0.16 -0.04 2.98 3.31 3dvhC1 TYR 41 HD2 0.19 0.01 -0.17 -0.04 7.15 7.15 3dvhC1 TYR 41 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 3dvhC1 ILE 42 H 0.16 0.44 -0.17 -0.55 8.25 8.13 3dvhC1 ILE 42 HA 0.15 0.02 0.22 -0.75 4.18 3.82 3dvhC1 ILE 42 HB 0.01 0.08 0.03 -0.04 1.89 1.97 3dvhC1 ILE 42 HG12 0.16 -0.05 -0.24 -0.04 1.49 1.31 3dvhC1 ILE 42 HG13 0.21 0.07 -0.01 -0.04 1.21 1.43 3dvhC1 ILE 42 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.54 3dvhC1 ILE 42 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 3dvhC1 LYS 43 H 0.01 0.61 -0.17 -0.55 8.42 8.30 3dvhC1 LYS 43 HA 0.00 -0.03 0.20 -0.75 4.32 3.74 3dvhC1 LYS 43 HB2 0.00 0.05 0.03 -0.04 1.87 1.91 3dvhC1 LYS 43 HB3 -0.00 0.10 0.14 -0.04 1.79 1.98 3dvhC1 LYS 43 HG2 0.03 -0.02 -0.20 -0.04 1.46 1.24 3dvhC1 LYS 43 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.36 3dvhC1 LYS 43 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 3dvhC1 LYS 43 HD3 0.03 -0.11 -0.29 -0.04 1.68 1.27 3dvhC1 LYS 43 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.95 3dvhC1 LYS 43 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 3dvhC1 LYS 44 H -0.02 0.71 -0.10 -0.55 8.42 8.45 3dvhC1 LYS 44 HA -0.00 -0.04 0.27 -0.75 4.32 3.79 3dvhC1 LYS 44 HB2 -0.09 0.13 0.15 -0.04 1.87 2.01 3dvhC1 LYS 44 HB3 -0.06 -0.05 0.01 -0.04 1.79 1.64 3dvhC1 LYS 44 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.37 3dvhC1 LYS 44 HG3 -0.02 0.04 0.11 -0.04 1.46 1.54 3dvhC1 LYS 44 HD2 -0.04 0.04 -0.12 -0.04 1.69 1.54 3dvhC1 LYS 44 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 3dvhC1 LYS 44 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 3dvhC1 LYS 44 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 3dvhC1 GLU 45 H -0.12 0.64 -0.08 -0.55 8.60 8.49 3dvhC1 GLU 45 HA -0.12 -0.02 0.50 -0.75 4.29 3.89 3dvhC1 GLU 45 HB2 -0.28 0.03 0.11 -0.04 2.09 1.92 3dvhC1 GLU 45 HB3 0.03 0.15 0.11 -0.04 1.99 2.24 3dvhC1 GLU 45 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 3dvhC1 GLU 45 HG3 -0.04 -0.02 -0.21 -0.04 2.34 2.03 3dvhC1 PHE 46 H 0.12 0.59 -0.22 -0.55 8.34 8.28 3dvhC1 PHE 46 HA -0.17 -0.00 0.43 -0.75 4.62 4.13 3dvhC1 PHE 46 HB2 -0.58 0.16 0.07 -0.04 3.15 2.76 3dvhC1 PHE 46 HB3 -2.01 -0.00 -0.13 -0.04 3.06 0.87 3dvhC1 PHE 46 HD2 -1.47 0.06 -0.11 -0.04 7.28 5.72 3dvhC1 PHE 46 HE2 -0.42 -0.01 -0.16 -0.04 7.38 6.75 3dvhC1 PHE 46 HZ -0.24 0.00 -0.09 -0.04 7.32 6.96 3dvhC1 ASP 47 H 0.08 0.56 -0.08 -0.55 8.40 8.41 3dvhC1 ASP 47 HA 0.34 0.06 -0.03 -0.75 4.63 4.24 3dvhC1 ASP 47 HB2 0.06 0.13 0.11 -0.04 2.71 2.97 3dvhC1 ASP 47 HB3 0.07 -0.03 -0.03 -0.04 2.70 2.68 3dvhC1 LYS 48 H -0.02 0.56 -0.23 -0.55 8.42 8.17 3dvhC1 LYS 48 HA -0.03 -0.00 0.48 -0.75 4.32 4.01 3dvhC1 LYS 48 HB2 -0.10 0.13 0.27 -0.04 1.87 2.13 3dvhC1 LYS 48 HB3 -0.10 -0.05 0.03 -0.04 1.79 1.63 3dvhC1 LYS 48 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.35 3dvhC1 LYS 48 HG3 -0.06 0.08 -0.03 -0.04 1.46 1.41 3dvhC1 LYS 48 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 3dvhC1 LYS 48 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 3dvhC1 LYS 48 HE2 -0.09 0.05 -0.03 -0.04 2.99 2.87 3dvhC1 LYS 48 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.88 3dvhC1 LYS 49 H -0.20 0.75 0.08 -0.55 8.42 8.49 3dvhC1 LYS 49 HA -0.30 0.04 0.28 -0.75 4.32 3.59 3dvhC1 LYS 49 HB2 -0.33 -0.00 0.11 -0.04 1.87 1.60 3dvhC1 LYS 49 HB3 -0.72 0.02 0.02 -0.04 1.79 1.07 3dvhC1 LYS 49 HG2 -0.94 -0.02 0.05 -0.04 1.46 0.52 3dvhC1 LYS 49 HG3 -0.37 -0.03 0.04 -0.04 1.46 1.06 3dvhC1 LYS 49 HD2 -0.33 0.03 -0.04 -0.04 1.69 1.31 3dvhC1 LYS 49 HD3 -0.43 -0.05 -0.05 -0.04 1.68 1.11 3dvhC1 LYS 49 HE2 -0.16 -0.04 -0.02 -0.04 2.99 2.72 3dvhC1 LYS 49 HE3 -0.19 0.01 -0.01 -0.04 2.99 2.75 3dvhC1 TYR 50 H -0.02 0.57 -0.21 -0.55 8.29 8.07 3dvhC1 TYR 50 HA 0.05 0.11 0.87 -0.75 4.56 4.82 3dvhC1 TYR 50 HB2 0.16 0.09 0.01 -0.04 3.06 3.28 3dvhC1 TYR 50 HB3 0.40 -0.07 0.16 -0.04 2.98 3.43 3dvhC1 TYR 50 HD2 -0.68 0.00 -0.02 -0.04 7.15 6.41 3dvhC1 TYR 50 HE2 -0.65 -0.06 -0.06 -0.04 6.85 6.03 3dvhC1 ASN 51 H 0.11 0.16 -0.22 -0.55 8.53 8.03 3dvhC1 ASN 51 HA 0.11 0.16 0.47 -0.75 4.76 4.75 3dvhC1 ASN 51 HB2 0.14 0.19 0.40 -0.04 2.88 3.58 3dvhC1 ASN 51 HB3 0.07 0.01 0.15 -0.04 2.79 2.97 3dvhC1 ASN 51 HD21 0.02 -0.07 -0.00 -0.04 7.03 6.94 3dvhC1 ASN 51 HD22 0.04 0.06 0.10 -0.04 7.74 7.91 3dvhC1 PRO 52 HA 0.17 -0.13 0.56 -0.51 4.44 4.53 3dvhC1 PRO 52 HB2 -0.00 0.01 0.04 -0.04 2.28 2.28 3dvhC1 PRO 52 HB3 0.04 -0.02 0.17 -0.04 2.02 2.17 3dvhC1 PRO 52 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3dvhC1 PRO 52 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 3dvhC1 PRO 52 HD2 0.07 0.09 0.31 -0.04 3.68 4.11 3dvhC1 PRO 52 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 3dvhC1 THR 53 H -0.21 0.14 0.10 -0.55 8.28 7.76 3dvhC1 THR 53 HA -0.06 -0.03 0.46 -0.75 4.39 4.01 3dvhC1 THR 53 HB -0.15 -0.01 0.18 -0.04 4.32 4.31 3dvhC1 THR 53 HG23 -0.25 0.01 -0.04 -0.04 1.22 0.90 3dvhC1 TRP 54 H 0.13 0.11 0.16 -0.55 7.97 7.82 3dvhC1 TRP 54 HA -0.28 0.30 1.03 -0.75 4.62 4.91 3dvhC1 TRP 54 HB2 -0.05 -0.01 0.02 -0.04 3.23 3.16 3dvhC1 TRP 54 HB3 -0.11 0.00 -0.03 -0.04 3.23 3.05 3dvhC1 TRP 54 HD1 0.08 -0.10 -0.38 -0.04 7.22 6.77 3dvhC1 TRP 54 HE1 0.24 0.30 -0.29 -0.04 10.20 10.40 3dvhC1 TRP 54 HE3 -0.04 -0.03 -0.30 -0.04 7.59 7.18 3dvhC1 TRP 54 HZ2 0.33 0.05 -0.06 -0.04 7.44 7.72 3dvhC1 TRP 54 HZ3 0.07 0.02 -0.36 -0.04 7.13 6.82 3dvhC1 TRP 54 HH2 0.17 -0.04 -0.06 -0.04 7.19 7.22 3dvhC1 HIS 55 H -0.17 0.71 0.41 -0.55 8.41 8.82 3dvhC1 HIS 55 HA -0.07 0.13 0.83 -0.75 4.63 4.76 3dvhC1 HIS 55 HB2 -0.91 -0.03 -0.02 -0.04 3.26 2.26 3dvhC1 HIS 55 HB3 -0.18 -0.01 0.02 -0.04 3.20 2.98 3dvhC1 HIS 55 HD2 -0.09 0.01 -0.04 -0.04 6.97 6.80 3dvhC1 HIS 55 HE1 -0.20 -0.10 0.00 -0.04 7.75 7.42 3dvhC1 CYS 56 H 0.05 0.20 0.15 -0.55 8.50 8.35 3dvhC1 CYS 56 HA 0.07 0.41 1.18 -0.75 4.58 5.48 3dvhC1 CYS 56 HB2 -0.01 -0.04 -0.21 -0.04 2.97 2.67 3dvhC1 CYS 56 HB3 -0.01 0.00 0.03 -0.04 2.97 2.95 3dvhC1 ILE 57 H 0.01 0.71 0.36 -0.55 8.25 8.79 3dvhC1 ILE 57 HA -0.16 0.13 0.92 -0.75 4.18 4.32 3dvhC1 ILE 57 HB -0.28 -0.07 0.06 -0.04 1.89 1.57 3dvhC1 ILE 57 HG12 0.09 -0.01 -0.24 -0.04 1.49 1.28 3dvhC1 ILE 57 HG13 -0.05 -0.01 -0.14 -0.04 1.21 0.97 3dvhC1 ILE 57 HG23 -1.02 0.01 -0.16 -0.04 0.93 -0.29 3dvhC1 ILE 57 HD13 -0.03 0.06 -0.20 -0.04 0.88 0.67 3dvhC1 VAL 58 H -0.18 0.21 0.13 -0.55 8.24 7.85 3dvhC1 VAL 58 HA -0.04 0.40 1.06 -0.75 4.13 4.80 3dvhC1 VAL 58 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 3dvhC1 VAL 58 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.71 3dvhC1 VAL 58 HG23 -0.06 -0.02 -0.31 -0.04 0.95 0.52 3dvhC1 GLY 59 H 0.17 0.70 0.30 -0.55 8.43 9.05 3dvhC1 GLY 59 HA2 0.06 0.03 0.47 -0.51 4.01 4.06 3dvhC1 GLY 59 HA3 0.17 0.03 0.33 -0.51 4.01 4.04 3dvhC1 ARG 60 H 0.09 0.13 0.18 -0.55 8.46 8.31 3dvhC1 ARG 60 HA 0.07 0.34 0.89 -0.75 4.34 4.89 3dvhC1 ARG 60 HB2 0.06 -0.05 0.14 -0.04 1.90 2.01 3dvhC1 ARG 60 HB3 0.06 0.04 0.13 -0.04 1.80 1.99 3dvhC1 ARG 60 HG2 0.05 0.14 -0.06 -0.04 1.67 1.76 3dvhC1 ARG 60 HG3 0.04 -0.11 -0.02 -0.04 1.67 1.55 3dvhC1 ARG 60 HD2 0.03 -0.02 0.04 -0.04 3.22 3.22 3dvhC1 ARG 60 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 3dvhC1 ASN 61 H 0.17 0.06 -0.18 -0.55 8.53 8.04 3dvhC1 ASN 61 HA 0.05 0.20 0.80 -0.75 4.76 5.06 3dvhC1 ASN 61 HB2 0.06 0.07 -0.18 -0.04 2.88 2.79 3dvhC1 ASN 61 HB3 0.08 -0.06 0.10 -0.04 2.79 2.87 3dvhC1 ASN 61 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 3dvhC1 ASN 61 HD22 0.04 0.09 0.05 -0.04 7.74 7.88 3dvhC1 PHE 62 H -0.15 0.36 0.07 -0.55 8.34 8.07 3dvhC1 PHE 62 HA 0.02 0.08 0.28 -0.75 4.62 4.25 3dvhC1 PHE 62 HB2 0.00 0.04 0.11 -0.04 3.15 3.27 3dvhC1 PHE 62 HB3 0.01 0.09 -0.01 -0.04 3.06 3.10 3dvhC1 PHE 62 HD2 -0.02 -0.03 -0.46 -0.04 7.28 6.73 3dvhC1 PHE 62 HE2 -0.07 0.05 -0.22 -0.04 7.38 7.10 3dvhC1 PHE 62 HZ 0.03 -0.02 -0.40 -0.04 7.32 6.90 3dvhC1 GLY 63 H 0.19 0.29 0.18 -0.55 8.43 8.55 3dvhC1 GLY 63 HA2 -0.12 0.18 0.61 -0.51 4.01 4.17 3dvhC1 GLY 63 HA3 0.01 0.05 0.31 -0.51 4.01 3.86 3dvhC1 SER 64 H -0.03 0.29 0.15 -0.55 8.46 8.32 3dvhC1 SER 64 HA 0.08 0.19 0.85 -0.75 4.49 4.86 3dvhC1 SER 64 HB2 0.02 -0.01 -0.08 -0.04 3.95 3.84 3dvhC1 SER 64 HB3 0.17 0.04 -0.42 -0.04 3.93 3.68 3dvhC1 TYR 65 H 0.09 0.26 0.00 -0.55 8.29 8.09 3dvhC1 TYR 65 HA -0.06 0.11 0.45 -0.75 4.56 4.30 3dvhC1 TYR 65 HB2 -0.03 0.03 -0.08 -0.04 3.06 2.94 3dvhC1 TYR 65 HB3 -0.03 -0.01 0.13 -0.04 2.98 3.03 3dvhC1 TYR 65 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.05 3dvhC1 TYR 65 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 3dvhC1 VAL 66 H -0.35 0.23 0.04 -0.55 8.24 7.62 3dvhC1 VAL 66 HA -0.13 0.24 0.92 -0.75 4.13 4.40 3dvhC1 VAL 66 HB -0.44 0.02 -0.02 -0.04 2.12 1.65 3dvhC1 VAL 66 HG13 -0.23 0.00 -0.28 -0.04 0.97 0.43 3dvhC1 VAL 66 HG23 -0.88 -0.00 -0.34 -0.04 0.95 -0.32 3dvhC1 THR 67 H -0.07 0.19 0.09 -0.55 8.28 7.94 3dvhC1 THR 67 HA -0.17 0.19 0.96 -0.75 4.39 4.62 3dvhC1 THR 67 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 3dvhC1 THR 67 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.03 3dvhC1 HIS 68 H -0.21 0.21 0.08 -0.55 8.41 7.94 3dvhC1 HIS 68 HA 0.22 0.26 0.98 -0.75 4.63 5.33 3dvhC1 HIS 68 HB2 0.34 0.22 0.05 -0.04 3.26 3.82 3dvhC1 HIS 68 HB3 0.10 -0.10 -0.17 -0.04 3.20 2.99 3dvhC1 HIS 68 HD2 -0.52 0.02 -0.07 -0.04 6.97 6.37 3dvhC1 HIS 68 HE1 -0.06 -0.08 -0.11 -0.04 7.75 7.46 3dvhC1 GLU 69 H 0.22 0.72 0.12 -0.55 8.60 9.11 3dvhC1 GLU 69 HA 0.00 0.02 0.58 -0.75 4.29 4.14 3dvhC1 GLU 69 HB2 -0.04 0.14 -0.26 -0.04 2.09 1.88 3dvhC1 GLU 69 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 3dvhC1 GLU 69 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3dvhC1 GLU 69 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 3dvhC1 THR 70 H 0.04 0.11 0.14 -0.55 8.28 8.02 3dvhC1 THR 70 HA 0.14 0.01 0.34 -0.75 4.39 4.13 3dvhC1 THR 70 HB 0.01 0.03 0.15 -0.04 4.32 4.47 3dvhC1 THR 70 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 3dvhC1 ARG 71 H 0.16 0.08 0.14 -0.55 8.46 8.28 3dvhC1 ARG 71 HA 0.05 -0.02 0.01 -0.75 4.34 3.63 3dvhC1 ARG 71 HB2 0.00 0.21 -0.09 -0.04 1.90 1.97 3dvhC1 ARG 71 HB3 -0.08 -0.11 0.14 -0.04 1.80 1.71 3dvhC1 ARG 71 HG2 0.06 -0.08 -0.18 -0.04 1.67 1.42 3dvhC1 ARG 71 HG3 0.04 0.03 -0.09 -0.04 1.67 1.61 3dvhC1 ARG 71 HD2 0.04 -0.02 -0.14 -0.04 3.22 3.05 3dvhC1 ARG 71 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 3dvhC1 HIS 72 H 0.30 0.42 -0.44 -0.55 8.41 8.14 3dvhC1 HIS 72 HA 0.28 0.13 0.99 -0.75 4.63 5.27 3dvhC1 HIS 72 HB2 -0.04 0.07 0.10 -0.04 3.26 3.36 3dvhC1 HIS 72 HB3 -0.50 -0.13 0.20 -0.04 3.20 2.73 3dvhC1 HIS 72 HD2 0.17 0.01 -0.03 -0.04 6.97 7.07 3dvhC1 HIS 72 HE1 0.05 -0.07 -0.04 -0.04 7.75 7.65 3dvhC1 PHE 73 H 0.25 0.44 -0.11 -0.55 8.34 8.37 3dvhC1 PHE 73 HA 0.21 0.21 0.93 -0.75 4.62 5.22 3dvhC1 PHE 73 HB2 -0.50 0.06 -0.17 -0.04 3.15 2.50 3dvhC1 PHE 73 HB3 -0.45 -0.07 -0.03 -0.04 3.06 2.47 3dvhC1 PHE 73 HD2 -0.18 -0.09 -0.32 -0.04 7.28 6.65 3dvhC1 PHE 73 HE2 -0.13 -0.03 -0.23 -0.04 7.38 6.95 3dvhC1 PHE 73 HZ -0.11 -0.01 -0.16 -0.04 7.32 7.01 3dvhC1 ILE 74 H -0.29 0.68 0.31 -0.55 8.25 8.40 3dvhC1 ILE 74 HA -0.05 0.12 0.70 -0.75 4.18 4.20 3dvhC1 ILE 74 HB 0.00 -0.01 -0.11 -0.04 1.89 1.72 3dvhC1 ILE 74 HG12 0.17 0.02 -0.19 -0.04 1.49 1.44 3dvhC1 ILE 74 HG13 0.02 -0.01 0.11 -0.04 1.21 1.29 3dvhC1 ILE 74 HG23 0.03 0.03 -0.04 -0.04 0.93 0.90 3dvhC1 ILE 74 HD13 -0.30 -0.02 -0.05 -0.04 0.88 0.47 3dvhC1 TYR 75 H 0.11 0.75 0.36 -0.55 8.29 8.96 3dvhC1 TYR 75 HA -0.08 0.34 1.02 -0.75 4.56 5.09 3dvhC1 TYR 75 HB2 -0.13 -0.02 -0.01 -0.04 3.06 2.86 3dvhC1 TYR 75 HB3 0.12 -0.03 0.16 -0.04 2.98 3.20 3dvhC1 TYR 75 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 3dvhC1 TYR 75 HE2 -0.26 0.00 -0.14 -0.04 6.85 6.42 3dvhC1 PHE 76 H -0.33 0.76 0.37 -0.55 8.34 8.59 3dvhC1 PHE 76 HA -0.23 0.05 1.05 -0.75 4.62 4.75 3dvhC1 PHE 76 HB2 -0.06 0.13 0.02 -0.04 3.15 3.20 3dvhC1 PHE 76 HB3 -0.08 -0.09 -0.24 -0.04 3.06 2.61 3dvhC1 PHE 76 HD2 -0.07 0.06 -0.28 -0.04 7.28 6.95 3dvhC1 PHE 76 HE2 -0.07 0.01 -0.21 -0.04 7.38 7.07 3dvhC1 PHE 76 HZ -0.06 0.09 -0.31 -0.04 7.32 6.99 3dvhC1 TYR 77 H 0.20 0.62 0.40 -0.55 8.29 8.96 3dvhC1 TYR 77 HA -0.23 0.27 1.05 -0.75 4.56 4.90 3dvhC1 TYR 77 HB2 -0.07 -0.08 0.16 -0.04 3.06 3.03 3dvhC1 TYR 77 HB3 -0.07 0.24 -0.08 -0.04 2.98 3.04 3dvhC1 TYR 77 HD2 -0.19 0.04 -0.28 -0.04 7.15 6.68 3dvhC1 TYR 77 HE2 -0.16 0.04 -0.09 -0.04 6.85 6.59 3dvhC1 LEU 78 H -0.04 0.80 0.15 -0.55 8.37 8.73 3dvhC1 LEU 78 HA 0.11 0.14 0.40 -0.75 4.35 4.25 3dvhC1 LEU 78 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 3dvhC1 LEU 78 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 3dvhC1 LEU 78 HG 0.30 -0.03 -0.24 -0.04 1.64 1.62 3dvhC1 LEU 78 HD13 0.11 0.01 -0.15 -0.04 0.93 0.86 3dvhC1 LEU 78 HD23 0.15 0.01 -0.01 -0.04 0.89 0.99 3dvhC1 GLY 79 H 0.07 0.68 0.10 -0.55 8.43 8.74 3dvhC1 GLY 79 HA2 0.03 0.06 0.34 -0.51 4.01 3.94 3dvhC1 GLY 79 HA3 0.04 -0.04 0.59 -0.51 4.01 4.08 3dvhC1 GLN 80 H 0.05 0.11 0.21 -0.55 8.47 8.30 3dvhC1 GLN 80 HA 0.12 0.16 0.63 -0.75 4.36 4.52 3dvhC1 GLN 80 HB2 0.04 -0.00 0.11 -0.04 2.15 2.26 3dvhC1 GLN 80 HB3 0.06 0.00 0.17 -0.04 2.02 2.21 3dvhC1 GLN 80 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 3dvhC1 GLN 80 HG3 0.02 -0.00 0.04 -0.04 2.39 2.41 3dvhC1 GLN 80 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.82 3dvhC1 GLN 80 HE22 -0.00 -0.05 -0.17 -0.04 7.69 7.43 3dvhC1 VAL 81 H 0.06 0.47 -0.16 -0.55 8.24 8.06 3dvhC1 VAL 81 HA -0.01 0.10 0.63 -0.75 4.13 4.09 3dvhC1 VAL 81 HB -0.03 0.12 0.12 -0.04 2.12 2.29 3dvhC1 VAL 81 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.64 3dvhC1 VAL 81 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.83 3dvhC1 ALA 82 H -0.18 0.63 0.32 -0.55 8.40 8.63 3dvhC1 ALA 82 HA -0.86 0.25 1.15 -0.75 4.34 4.12 3dvhC1 ALA 82 HB3 -1.15 -0.01 -0.00 -0.04 1.41 0.20 3dvhC1 ILE 83 H -0.64 0.87 0.41 -0.55 8.25 8.34 3dvhC1 ILE 83 HA -0.10 0.33 1.13 -0.75 4.18 4.79 3dvhC1 ILE 83 HB -1.51 -0.04 0.01 -0.04 1.89 0.31 3dvhC1 ILE 83 HG12 -0.23 -0.02 -0.17 -0.04 1.49 1.04 3dvhC1 ILE 83 HG13 -0.24 0.06 -0.41 -0.04 1.21 0.58 3dvhC1 ILE 83 HG23 -0.13 -0.01 -0.22 -0.04 0.93 0.52 3dvhC1 ILE 83 HD13 -0.52 0.02 -0.26 -0.04 0.88 0.08 3dvhC1 LEU 84 H 0.08 0.68 0.36 -0.55 8.37 8.95 3dvhC1 LEU 84 HA 0.12 0.26 1.08 -0.75 4.35 5.06 3dvhC1 LEU 84 HB2 0.37 -0.01 -0.04 -0.04 1.64 1.92 3dvhC1 LEU 84 HB3 0.15 -0.07 0.13 -0.04 1.64 1.81 3dvhC1 LEU 84 HG 0.27 0.01 -0.32 -0.04 1.64 1.56 3dvhC1 LEU 84 HD13 -0.18 0.03 -0.09 -0.04 0.93 0.65 3dvhC1 LEU 84 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 3dvhC1 LEU 85 H -0.02 0.62 0.30 -0.55 8.37 8.72 3dvhC1 LEU 85 HA 0.15 0.36 1.10 -0.75 4.35 5.19 3dvhC1 LEU 85 HB2 -0.05 -0.01 -0.27 -0.04 1.64 1.27 3dvhC1 LEU 85 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.54 3dvhC1 LEU 85 HG -0.15 0.01 -0.28 -0.04 1.64 1.18 3dvhC1 LEU 85 HD13 -0.18 0.05 -0.17 -0.04 0.93 0.58 3dvhC1 LEU 85 HD23 -1.41 -0.01 -0.13 -0.04 0.89 -0.69 3dvhC1 PHE 86 H 0.21 0.58 0.38 -0.55 8.34 8.96 3dvhC1 PHE 86 HA 0.29 0.25 0.89 -0.75 4.62 5.30 3dvhC1 PHE 86 HB2 0.28 0.14 0.16 -0.04 3.15 3.68 3dvhC1 PHE 86 HB3 0.07 -0.08 -0.31 -0.04 3.06 2.70 3dvhC1 PHE 86 HD2 0.13 0.09 -0.40 -0.04 7.28 7.06 3dvhC1 PHE 86 HE2 0.01 0.00 -0.19 -0.04 7.38 7.16 3dvhC1 PHE 86 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.03 3dvhC1 LYS 87 H -0.05 0.58 0.39 -0.55 8.42 8.79 3dvhC1 LYS 87 HA -0.39 0.24 0.97 -0.75 4.32 4.39 3dvhC1 LYS 87 HB2 -0.41 -0.06 0.17 -0.04 1.87 1.53 3dvhC1 LYS 87 HB3 -0.44 0.05 0.13 -0.04 1.79 1.49 3dvhC1 LYS 87 HG2 -1.60 0.13 -0.14 -0.04 1.46 -0.19 3dvhC1 LYS 87 HG3 -2.50 -0.10 -0.08 -0.04 1.46 -1.27 3dvhC1 LYS 87 HD2 -0.95 0.07 -0.12 -0.04 1.69 0.64 3dvhC1 LYS 87 HD3 -0.99 -0.06 -0.03 -0.04 1.68 0.56 3dvhC1 LYS 87 HE2 -0.44 -0.09 -0.02 -0.04 2.99 2.40 3dvhC1 LYS 87 HE3 -0.62 -0.11 -0.44 -0.04 2.99 1.78 3dvhC1 SER 88 H 0.04 0.19 0.16 -0.55 8.46 8.31 3dvhC1 SER 88 HA 0.31 0.26 0.66 -0.75 4.49 4.97 3dvhC1 SER 88 HB2 0.08 -0.01 0.10 -0.04 3.95 4.08 3dvhC1 SER 88 HB3 0.09 0.01 0.13 -0.04 3.93 4.11 3dvhC1 GLY 89 H 0.08 0.48 -0.18 -0.55 8.43 8.26 3dvhC1 GLY 89 HA2 -0.02 0.18 0.47 -0.51 4.01 4.14 3dvhC1 GLY 89 HA3 -0.03 0.11 -0.13 -0.51 4.01 3.45