============================================================================= 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 15.512 -6.781 12.961 -99.200 -91.000 TYR 37 0.840 14.628 -5.002 7.088 -99.200 -91.000 PHE 42 1.000 19.256 0.015 -0.706 -99.200 -91.000 TYR 46 0.840 18.232 -0.587 -5.606 -99.200 -91.000 TRP 50 1.040 23.988 -2.179 -1.985 -99.200 -91.000 TRP6 50 1.020 23.827 0.166 -2.246 -99.200 -91.000 HIS 51 0.900 30.668 -2.609 2.051 -99.200 -91.000 PHE 58 1.000 27.519 6.672 11.734 -99.200 -91.000 TYR 61 0.840 37.764 10.685 4.059 -99.200 -91.000 HIS 64 0.900 30.406 8.137 -2.757 -99.200 -91.000 HIS 68 0.900 25.716 2.099 -7.085 -99.200 -91.000 PHE 69 1.000 27.980 8.826 0.944 -99.200 -91.000 TYR 71 0.840 25.826 10.711 7.661 -99.200 -91.000 PHE 72 1.000 18.758 7.172 5.389 -99.200 -91.000 TYR 73 0.840 21.774 12.322 11.662 -99.200 -91.000 PHE 82 1.000 30.242 2.453 2.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvhB1 LYS 5 HA 0.02 -0.03 0.15 -0.75 4.32 3.70 3dvhB1 ALA 6 H 0.02 0.16 0.10 -0.55 8.40 8.13 3dvhB1 ALA 6 HA 0.11 0.30 0.87 -0.75 4.34 4.87 3dvhB1 ALA 6 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.40 3dvhB1 VAL 7 H 0.14 0.59 0.31 -0.55 8.24 8.73 3dvhB1 VAL 7 HA 0.04 0.18 0.95 -0.75 4.13 4.54 3dvhB1 VAL 7 HB 0.04 -0.05 0.17 -0.04 2.12 2.25 3dvhB1 VAL 7 HG13 0.00 0.00 -0.13 -0.04 0.97 0.81 3dvhB1 VAL 7 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 3dvhB1 ILE 8 H 0.03 0.21 0.06 -0.55 8.25 8.00 3dvhB1 ILE 8 HA 0.11 0.01 0.59 -0.75 4.18 4.14 3dvhB1 ILE 8 HB 0.01 0.01 0.08 -0.04 1.89 1.96 3dvhB1 ILE 8 HG12 -0.13 0.00 -0.09 -0.04 1.49 1.23 3dvhB1 ILE 8 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 3dvhB1 ILE 8 HG23 0.04 -0.00 -0.22 -0.04 0.93 0.71 3dvhB1 ILE 8 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 3dvhB1 LYS 9 H 0.04 0.54 0.55 -0.55 8.42 9.00 3dvhB1 LYS 9 HA 0.09 0.09 0.57 -0.75 4.32 4.31 3dvhB1 LYS 9 HB2 0.16 0.01 0.08 -0.04 1.87 2.09 3dvhB1 LYS 9 HB3 0.21 -0.04 0.01 -0.04 1.79 1.92 3dvhB1 LYS 9 HG2 0.06 0.06 0.00 -0.04 1.46 1.54 3dvhB1 LYS 9 HG3 -0.31 -0.04 -0.12 -0.04 1.46 0.95 3dvhB1 LYS 9 HD2 0.21 0.01 -0.06 -0.04 1.69 1.81 3dvhB1 LYS 9 HD3 0.18 -0.03 -0.03 -0.04 1.68 1.76 3dvhB1 LYS 9 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 3dvhB1 LYS 9 HE3 0.04 0.02 -0.19 -0.04 2.99 2.82 3dvhB1 ASN 10 H 0.17 0.54 0.36 -0.55 8.53 9.06 3dvhB1 ASN 10 HA 0.17 0.17 0.67 -0.75 4.76 5.02 3dvhB1 ASN 10 HB2 0.49 -0.07 -0.01 -0.04 2.88 3.24 3dvhB1 ASN 10 HB3 0.36 -0.01 -0.01 -0.04 2.79 3.09 3dvhB1 ASN 10 HD21 0.13 -0.00 -0.03 -0.04 7.03 7.09 3dvhB1 ASN 10 HD22 0.13 -0.03 0.04 -0.04 7.74 7.85 3dvhB1 ALA 11 H 0.17 0.32 0.12 -0.55 8.40 8.47 3dvhB1 ALA 11 HA 0.15 0.19 0.74 -0.75 4.34 4.67 3dvhB1 ALA 11 HB3 0.06 0.02 -0.05 -0.04 1.41 1.39 3dvhB1 ASP 12 H 0.23 0.89 0.10 -0.55 8.40 9.08 3dvhB1 ASP 12 HA 0.09 0.15 0.67 -0.75 4.63 4.78 3dvhB1 ASP 12 HB2 0.07 0.07 0.00 -0.04 2.71 2.82 3dvhB1 ASP 12 HB3 -0.06 -0.00 0.13 -0.04 2.70 2.73 3dvhB1 MET 13 H 0.05 0.31 -0.03 -0.55 8.47 8.25 3dvhB1 MET 13 HA 0.00 0.13 0.37 -0.75 4.52 4.26 3dvhB1 MET 13 HB2 0.03 -0.08 0.07 -0.04 2.15 2.12 3dvhB1 MET 13 HB3 0.08 0.23 0.10 -0.04 2.03 2.40 3dvhB1 MET 13 HG2 0.08 0.14 -0.34 -0.04 2.63 2.47 3dvhB1 MET 13 HG3 0.03 -0.03 -0.12 -0.04 2.56 2.39 3dvhB1 MET 13 HE3 0.25 0.00 -0.28 -0.04 2.10 2.04 3dvhB1 SER 14 H -0.02 0.22 0.18 -0.55 8.46 8.29 3dvhB1 SER 14 HA 0.01 0.11 0.45 -0.75 4.49 4.31 3dvhB1 SER 14 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 3dvhB1 SER 14 HB3 -0.01 0.15 0.19 -0.04 3.93 4.22 3dvhB1 GLU 15 H 0.01 0.18 0.21 -0.55 8.60 8.45 3dvhB1 GLU 15 HA -0.00 0.17 0.50 -0.75 4.29 4.20 3dvhB1 GLU 15 HB2 -0.00 0.05 0.09 -0.04 2.09 2.19 3dvhB1 GLU 15 HB3 0.00 0.06 0.14 -0.04 1.99 2.16 3dvhB1 GLU 15 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 3dvhB1 GLU 15 HG3 0.01 -0.14 0.13 -0.04 2.34 2.30 3dvhB1 GLU 16 H 0.02 0.06 -0.08 -0.55 8.60 8.05 3dvhB1 GLU 16 HA 0.02 0.13 0.44 -0.75 4.29 4.12 3dvhB1 GLU 16 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 3dvhB1 GLU 16 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 3dvhB1 GLU 16 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 3dvhB1 GLU 16 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 3dvhB1 MET 17 H 0.01 0.03 -0.27 -0.55 8.47 7.70 3dvhB1 MET 17 HA 0.04 0.10 0.45 -0.75 4.52 4.35 3dvhB1 MET 17 HB2 -0.18 0.01 0.05 -0.04 2.15 2.00 3dvhB1 MET 17 HB3 -0.04 0.01 0.03 -0.04 2.03 1.99 3dvhB1 MET 17 HG2 0.06 -0.02 -0.22 -0.04 2.63 2.40 3dvhB1 MET 17 HG3 -0.67 0.03 -0.02 -0.04 2.56 1.86 3dvhB1 MET 17 HE3 -0.24 -0.01 0.03 -0.04 2.10 1.84 3dvhB1 GLN 18 H -0.00 0.54 -0.20 -0.55 8.47 8.26 3dvhB1 GLN 18 HA -0.07 0.03 0.54 -0.75 4.36 4.10 3dvhB1 GLN 18 HB2 -0.03 0.12 0.12 -0.04 2.15 2.31 3dvhB1 GLN 18 HB3 -0.09 -0.03 -0.04 -0.04 2.02 1.82 3dvhB1 GLN 18 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.25 3dvhB1 GLN 18 HG3 -0.00 0.33 -0.08 -0.04 2.39 2.59 3dvhB1 GLN 18 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.85 3dvhB1 GLN 18 HE22 0.01 0.56 -0.08 -0.04 7.69 8.14 3dvhB1 GLN 19 H -0.02 0.47 -0.26 -0.55 8.47 8.12 3dvhB1 GLN 19 HA -0.07 0.03 0.34 -0.75 4.36 3.90 3dvhB1 GLN 19 HB2 -0.02 0.04 0.11 -0.04 2.15 2.25 3dvhB1 GLN 19 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 3dvhB1 GLN 19 HG2 -0.01 0.00 -0.00 -0.04 2.40 2.35 3dvhB1 GLN 19 HG3 -0.01 -0.02 -0.11 -0.04 2.39 2.21 3dvhB1 GLN 19 HE21 -0.04 0.03 0.01 -0.04 6.97 6.92 3dvhB1 GLN 19 HE22 -0.02 -0.04 0.03 -0.04 7.69 7.62 3dvhB1 ASP 20 H 0.05 0.52 -0.09 -0.55 8.40 8.34 3dvhB1 ASP 20 HA 0.08 0.01 0.46 -0.75 4.63 4.43 3dvhB1 ASP 20 HB2 0.18 0.06 0.18 -0.04 2.71 3.09 3dvhB1 ASP 20 HB3 0.19 -0.01 -0.08 -0.04 2.70 2.77 3dvhB1 ALA 21 H 0.11 0.60 -0.25 -0.55 8.40 8.32 3dvhB1 ALA 21 HA -0.02 0.01 0.39 -0.75 4.34 3.96 3dvhB1 ALA 21 HB3 -0.20 0.03 0.03 -0.04 1.41 1.22 3dvhB1 VAL 22 H -0.21 0.49 -0.21 -0.55 8.24 7.77 3dvhB1 VAL 22 HA -0.36 0.01 0.32 -0.75 4.13 3.35 3dvhB1 VAL 22 HB -0.19 0.08 0.15 -0.04 2.12 2.12 3dvhB1 VAL 22 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 3dvhB1 VAL 22 HG23 -0.63 0.02 -0.05 -0.04 0.95 0.24 3dvhB1 ASP 23 H -0.01 0.72 -0.07 -0.55 8.40 8.50 3dvhB1 ASP 23 HA 0.03 0.01 0.38 -0.75 4.63 4.29 3dvhB1 ASP 23 HB2 0.05 0.09 0.16 -0.04 2.71 2.96 3dvhB1 ASP 23 HB3 0.04 -0.05 0.01 -0.04 2.70 2.65 3dvhB1 CYS 24 H 0.12 0.63 -0.18 -0.55 8.50 8.52 3dvhB1 CYS 24 HA 0.21 0.01 0.38 -0.75 4.58 4.42 3dvhB1 CYS 24 HB2 0.25 0.06 0.07 -0.04 2.97 3.31 3dvhB1 CYS 24 HB3 0.19 0.06 0.08 -0.04 2.97 3.26 3dvhB1 ALA 25 H 0.15 0.59 -0.16 -0.55 8.40 8.43 3dvhB1 ALA 25 HA 0.11 -0.01 0.43 -0.75 4.34 4.12 3dvhB1 ALA 25 HB3 0.27 0.02 0.01 -0.04 1.41 1.67 3dvhB1 THR 26 H 0.09 0.50 -0.32 -0.55 8.28 8.00 3dvhB1 THR 26 HA 0.04 0.01 0.43 -0.75 4.39 4.11 3dvhB1 THR 26 HB 0.03 0.12 0.20 -0.04 4.32 4.63 3dvhB1 THR 26 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 3dvhB1 GLN 27 H 0.03 0.57 -0.00 -0.55 8.47 8.52 3dvhB1 GLN 27 HA -0.07 0.00 0.41 -0.75 4.36 3.95 3dvhB1 GLN 27 HB2 0.06 0.13 0.08 -0.04 2.15 2.38 3dvhB1 GLN 27 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.90 3dvhB1 GLN 27 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 3dvhB1 GLN 27 HG3 0.04 0.11 0.11 -0.04 2.39 2.60 3dvhB1 GLN 27 HE21 0.08 -0.04 -0.13 -0.04 6.97 6.83 3dvhB1 GLN 27 HE22 0.06 -0.01 -0.10 -0.04 7.69 7.59 3dvhB1 ALA 28 H -0.08 0.51 -0.31 -0.55 8.40 7.97 3dvhB1 ALA 28 HA -0.65 -0.01 0.44 -0.75 4.34 3.38 3dvhB1 ALA 28 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3dvhB1 LEU 29 H -0.02 0.64 -0.05 -0.55 8.37 8.39 3dvhB1 LEU 29 HA 0.00 0.13 0.68 -0.75 4.35 4.41 3dvhB1 LEU 29 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 3dvhB1 LEU 29 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 3dvhB1 LEU 29 HG 0.01 0.00 0.03 -0.04 1.64 1.64 3dvhB1 LEU 29 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3dvhB1 LEU 29 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3dvhB1 GLU 30 H -0.07 0.44 -0.19 -0.55 8.60 8.23 3dvhB1 GLU 30 HA -0.05 0.01 0.49 -0.75 4.29 3.99 3dvhB1 GLU 30 HB2 -0.09 0.07 0.13 -0.04 2.09 2.15 3dvhB1 GLU 30 HB3 -0.07 -0.07 0.00 -0.04 1.99 1.81 3dvhB1 GLU 30 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.21 3dvhB1 GLU 30 HG3 -0.03 0.26 -0.03 -0.04 2.34 2.50 3dvhB1 LYS 31 H -0.20 0.30 -0.31 -0.55 8.42 7.66 3dvhB1 LYS 31 HA -0.24 0.06 0.52 -0.75 4.32 3.91 3dvhB1 LYS 31 HB2 -0.35 -0.00 0.07 -0.04 1.87 1.54 3dvhB1 LYS 31 HB3 -0.56 0.06 0.15 -0.04 1.79 1.40 3dvhB1 LYS 31 HG2 -1.52 -0.05 -0.19 -0.04 1.46 -0.35 3dvhB1 LYS 31 HG3 -0.47 -0.03 0.04 -0.04 1.46 0.96 3dvhB1 LYS 31 HD2 -0.26 0.03 -0.02 -0.04 1.69 1.39 3dvhB1 LYS 31 HD3 -0.39 -0.03 -0.04 -0.04 1.68 1.18 3dvhB1 LYS 31 HE2 -0.19 0.00 -0.01 -0.04 2.99 2.76 3dvhB1 LYS 31 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3dvhB1 TYR 32 H -0.05 0.62 0.06 -0.55 8.29 8.38 3dvhB1 TYR 32 HA -0.03 0.12 0.91 -0.75 4.56 4.80 3dvhB1 TYR 32 HB2 -0.05 0.13 -0.02 -0.04 3.06 3.07 3dvhB1 TYR 32 HB3 -0.02 -0.22 -0.04 -0.04 2.98 2.66 3dvhB1 TYR 32 HD2 -0.07 0.01 -0.01 -0.04 7.15 7.04 3dvhB1 TYR 32 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.89 3dvhB1 ASN 33 H 0.13 0.05 0.17 -0.55 8.53 8.34 3dvhB1 ASN 33 HA 0.04 0.33 1.01 -0.75 4.76 5.39 3dvhB1 ASN 33 HB2 0.04 -0.05 0.04 -0.04 2.88 2.87 3dvhB1 ASN 33 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 3dvhB1 ASN 33 HD21 0.00 0.05 -0.06 -0.04 7.03 6.99 3dvhB1 ASN 33 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.65 3dvhB1 ILE 34 H 0.08 0.03 0.09 -0.55 8.25 7.90 3dvhB1 ILE 34 HA 0.02 0.17 0.72 -0.75 4.18 4.34 3dvhB1 ILE 34 HB 0.00 -0.05 0.17 -0.04 1.89 1.96 3dvhB1 ILE 34 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 3dvhB1 ILE 34 HG13 0.05 -0.07 0.03 -0.04 1.21 1.18 3dvhB1 ILE 34 HG23 -0.01 0.00 0.00 -0.04 0.93 0.89 3dvhB1 ILE 34 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 3dvhB1 GLU 35 H -0.00 0.19 0.18 -0.55 8.60 8.43 3dvhB1 GLU 35 HA -0.01 0.05 0.21 -0.75 4.29 3.78 3dvhB1 GLU 35 HB2 -0.01 -0.00 0.19 -0.04 2.09 2.23 3dvhB1 GLU 35 HB3 -0.03 0.20 0.08 -0.04 1.99 2.20 3dvhB1 GLU 35 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 3dvhB1 GLU 35 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 3dvhB1 PRO 36 HA -0.05 0.10 0.61 -0.51 4.44 4.59 3dvhB1 PRO 36 HB2 -0.05 0.05 -0.10 -0.04 2.28 2.14 3dvhB1 PRO 36 HB3 -0.04 0.07 0.12 -0.04 2.02 2.13 3dvhB1 PRO 36 HG2 -0.03 0.03 0.02 -0.04 2.03 2.01 3dvhB1 PRO 36 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 3dvhB1 PRO 36 HD2 -0.02 -0.02 -0.00 -0.04 3.68 3.59 3dvhB1 PRO 36 HD3 -0.02 0.15 0.15 -0.04 3.65 3.88 3dvhB1 ASP 37 H -0.10 0.21 -0.34 -0.55 8.40 7.62 3dvhB1 ASP 37 HA -0.27 0.05 0.52 -0.75 4.63 4.18 3dvhB1 ASP 37 HB2 -0.20 0.14 0.12 -0.04 2.71 2.73 3dvhB1 ASP 37 HB3 -1.10 0.03 -0.10 -0.04 2.70 1.49 3dvhB1 ILE 38 H -0.08 0.45 -0.07 -0.55 8.25 8.00 3dvhB1 ILE 38 HA 0.07 0.09 0.45 -0.75 4.18 4.03 3dvhB1 ILE 38 HB -0.01 0.04 -0.00 -0.04 1.89 1.88 3dvhB1 ILE 38 HG12 0.08 0.20 -0.24 -0.04 1.49 1.49 3dvhB1 ILE 38 HG13 0.06 -0.08 -0.25 -0.04 1.21 0.89 3dvhB1 ILE 38 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 3dvhB1 ILE 38 HD13 0.02 -0.03 -0.41 -0.04 0.88 0.43 3dvhB1 ALA 39 H -0.04 0.64 -0.13 -0.55 8.40 8.32 3dvhB1 ALA 39 HA -0.01 -0.01 0.26 -0.75 4.34 3.83 3dvhB1 ALA 39 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3dvhB1 ALA 40 H -0.05 0.61 -0.10 -0.55 8.40 8.32 3dvhB1 ALA 40 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 3dvhB1 ALA 40 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 3dvhB1 TYR 41 H 0.06 0.62 -0.17 -0.55 8.29 8.25 3dvhB1 TYR 41 HA 0.03 -0.02 0.36 -0.75 4.56 4.18 3dvhB1 TYR 41 HB2 0.13 0.05 0.13 -0.04 3.06 3.32 3dvhB1 TYR 41 HB3 0.09 0.14 0.14 -0.04 2.98 3.31 3dvhB1 TYR 41 HD2 0.20 0.01 -0.20 -0.04 7.15 7.13 3dvhB1 TYR 41 HE2 0.07 0.01 -0.04 -0.04 6.85 6.84 3dvhB1 ILE 42 H 0.17 0.51 -0.21 -0.55 8.25 8.17 3dvhB1 ILE 42 HA 0.13 0.02 0.37 -0.75 4.18 3.95 3dvhB1 ILE 42 HB 0.02 0.09 0.06 -0.04 1.89 2.01 3dvhB1 ILE 42 HG12 0.15 -0.07 -0.29 -0.04 1.49 1.24 3dvhB1 ILE 42 HG13 0.23 0.07 -0.05 -0.04 1.21 1.41 3dvhB1 ILE 42 HG23 -0.15 -0.02 -0.19 -0.04 0.93 0.53 3dvhB1 ILE 42 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 3dvhB1 LYS 43 H 0.01 0.64 -0.10 -0.55 8.42 8.41 3dvhB1 LYS 43 HA 0.02 -0.03 0.24 -0.75 4.32 3.80 3dvhB1 LYS 43 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3dvhB1 LYS 43 HB3 0.00 0.09 0.15 -0.04 1.79 1.99 3dvhB1 LYS 43 HG2 0.03 -0.01 -0.25 -0.04 1.46 1.20 3dvhB1 LYS 43 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 3dvhB1 LYS 43 HD2 0.00 0.03 -0.13 -0.04 1.69 1.54 3dvhB1 LYS 43 HD3 0.03 -0.11 -0.39 -0.04 1.68 1.18 3dvhB1 LYS 43 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 3dvhB1 LYS 43 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3dvhB1 LYS 44 H -0.03 0.71 -0.06 -0.55 8.42 8.49 3dvhB1 LYS 44 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 3dvhB1 LYS 44 HB2 -0.09 0.10 0.08 -0.04 1.87 1.92 3dvhB1 LYS 44 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 3dvhB1 LYS 44 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 3dvhB1 LYS 44 HG3 -0.02 0.15 0.12 -0.04 1.46 1.66 3dvhB1 LYS 44 HD2 -0.03 0.02 -0.15 -0.04 1.69 1.49 3dvhB1 LYS 44 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 3dvhB1 LYS 44 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3dvhB1 LYS 44 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3dvhB1 GLU 45 H -0.14 0.57 -0.17 -0.55 8.60 8.31 3dvhB1 GLU 45 HA -0.14 0.01 0.49 -0.75 4.29 3.89 3dvhB1 GLU 45 HB2 -0.03 0.13 0.12 -0.04 2.09 2.28 3dvhB1 GLU 45 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.78 3dvhB1 GLU 45 HG2 -0.73 0.25 0.09 -0.04 2.34 1.91 3dvhB1 GLU 45 HG3 -0.40 -0.05 -0.01 -0.04 2.34 1.84 3dvhB1 PHE 46 H 0.09 0.60 -0.19 -0.55 8.34 8.28 3dvhB1 PHE 46 HA -0.25 -0.01 0.52 -0.75 4.62 4.13 3dvhB1 PHE 46 HB2 -0.50 0.18 0.08 -0.04 3.15 2.87 3dvhB1 PHE 46 HB3 -1.77 -0.01 -0.09 -0.04 3.06 1.14 3dvhB1 PHE 46 HD2 -1.66 0.04 -0.12 -0.04 7.28 5.50 3dvhB1 PHE 46 HE2 -0.40 0.01 -0.21 -0.04 7.38 6.74 3dvhB1 PHE 46 HZ -0.17 0.01 -0.14 -0.04 7.32 6.98 3dvhB1 ASP 47 H 0.07 0.69 -0.05 -0.55 8.40 8.56 3dvhB1 ASP 47 HA 0.35 0.12 0.02 -0.75 4.63 4.37 3dvhB1 ASP 47 HB2 0.05 0.12 0.14 -0.04 2.71 2.99 3dvhB1 ASP 47 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.64 3dvhB1 LYS 48 H -0.04 0.45 -0.30 -0.55 8.42 7.98 3dvhB1 LYS 48 HA -0.03 0.03 0.45 -0.75 4.32 4.01 3dvhB1 LYS 48 HB2 -0.08 0.14 0.18 -0.04 1.87 2.07 3dvhB1 LYS 48 HB3 -0.09 -0.02 -0.02 -0.04 1.79 1.62 3dvhB1 LYS 48 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 3dvhB1 LYS 48 HG3 -0.04 -0.03 -0.00 -0.04 1.46 1.36 3dvhB1 LYS 48 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 3dvhB1 LYS 48 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 3dvhB1 LYS 48 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3dvhB1 LYS 48 HE3 -0.08 0.05 -0.03 -0.04 2.99 2.89 3dvhB1 LYS 49 H -0.20 0.58 -0.04 -0.55 8.42 8.21 3dvhB1 LYS 49 HA -0.29 0.02 0.41 -0.75 4.32 3.71 3dvhB1 LYS 49 HB2 -0.59 0.06 0.14 -0.04 1.87 1.44 3dvhB1 LYS 49 HB3 -0.94 -0.08 -0.03 -0.04 1.79 0.70 3dvhB1 LYS 49 HG2 -0.27 -0.05 0.01 -0.04 1.46 1.10 3dvhB1 LYS 49 HG3 -0.24 0.13 0.06 -0.04 1.46 1.37 3dvhB1 LYS 49 HD2 -0.35 -0.01 -0.09 -0.04 1.69 1.20 3dvhB1 LYS 49 HD3 -0.39 -0.05 -0.04 -0.04 1.68 1.16 3dvhB1 LYS 49 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.78 3dvhB1 LYS 49 HE3 -0.10 0.00 -0.04 -0.04 2.99 2.81 3dvhB1 TYR 50 H -0.07 0.58 -0.11 -0.55 8.29 8.14 3dvhB1 TYR 50 HA 0.03 0.11 0.78 -0.75 4.56 4.73 3dvhB1 TYR 50 HB2 -0.08 0.15 0.06 -0.04 3.06 3.15 3dvhB1 TYR 50 HB3 0.44 -0.04 0.11 -0.04 2.98 3.44 3dvhB1 TYR 50 HD2 -0.79 0.04 -0.02 -0.04 7.15 6.33 3dvhB1 TYR 50 HE2 -0.38 -0.05 -0.06 -0.04 6.85 6.33 3dvhB1 ASN 51 H 0.10 0.17 -0.35 -0.55 8.53 7.89 3dvhB1 ASN 51 HA 0.09 0.10 0.41 -0.75 4.76 4.60 3dvhB1 ASN 51 HB2 0.11 0.21 0.40 -0.04 2.88 3.55 3dvhB1 ASN 51 HB3 0.05 -0.02 0.16 -0.04 2.79 2.93 3dvhB1 ASN 51 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 3dvhB1 ASN 51 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 3dvhB1 PRO 52 HA 0.12 -0.08 0.63 -0.51 4.44 4.59 3dvhB1 PRO 52 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 3dvhB1 PRO 52 HB3 0.01 -0.04 0.17 -0.04 2.02 2.11 3dvhB1 PRO 52 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 3dvhB1 PRO 52 HG3 0.03 0.02 0.09 -0.04 2.03 2.12 3dvhB1 PRO 52 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 3dvhB1 PRO 52 HD3 0.05 0.24 0.21 -0.04 3.65 4.11 3dvhB1 THR 53 H -0.26 0.15 0.10 -0.55 8.28 7.72 3dvhB1 THR 53 HA -0.08 -0.03 0.48 -0.75 4.39 4.01 3dvhB1 THR 53 HB -0.15 -0.01 0.18 -0.04 4.32 4.30 3dvhB1 THR 53 HG23 -0.26 0.01 -0.07 -0.04 1.22 0.87 3dvhB1 TRP 54 H 0.12 0.10 0.14 -0.55 7.97 7.79 3dvhB1 TRP 54 HA -0.29 0.30 0.99 -0.75 4.62 4.86 3dvhB1 TRP 54 HB2 -0.05 0.00 0.02 -0.04 3.23 3.16 3dvhB1 TRP 54 HB3 -0.10 -0.03 -0.04 -0.04 3.23 3.03 3dvhB1 TRP 54 HD1 0.05 -0.05 -0.38 -0.04 7.22 6.80 3dvhB1 TRP 54 HE1 0.14 0.25 -0.27 -0.04 10.20 10.28 3dvhB1 TRP 54 HE3 -0.03 -0.04 -0.24 -0.04 7.59 7.24 3dvhB1 TRP 54 HZ2 0.21 0.05 -0.07 -0.04 7.44 7.58 3dvhB1 TRP 54 HZ3 0.11 0.02 -0.36 -0.04 7.13 6.86 3dvhB1 TRP 54 HH2 0.29 -0.03 -0.07 -0.04 7.19 7.33 3dvhB1 HIS 55 H -0.12 0.54 0.37 -0.55 8.41 8.65 3dvhB1 HIS 55 HA -0.08 0.14 0.92 -0.75 4.63 4.87 3dvhB1 HIS 55 HB2 -1.11 -0.03 0.01 -0.04 3.26 2.09 3dvhB1 HIS 55 HB3 -0.18 -0.02 -0.01 -0.04 3.20 2.95 3dvhB1 HIS 55 HD2 -0.07 -0.00 -0.03 -0.04 6.97 6.82 3dvhB1 HIS 55 HE1 -0.16 -0.07 0.00 -0.04 7.75 7.48 3dvhB1 CYS 56 H 0.05 0.22 0.17 -0.55 8.50 8.39 3dvhB1 CYS 56 HA 0.08 0.41 1.27 -0.75 4.58 5.58 3dvhB1 CYS 56 HB2 0.00 -0.05 -0.18 -0.04 2.97 2.69 3dvhB1 CYS 56 HB3 -0.00 0.01 0.05 -0.04 2.97 2.99 3dvhB1 ILE 57 H 0.01 0.74 0.38 -0.55 8.25 8.83 3dvhB1 ILE 57 HA -0.15 0.16 0.94 -0.75 4.18 4.37 3dvhB1 ILE 57 HB -0.32 -0.05 0.06 -0.04 1.89 1.54 3dvhB1 ILE 57 HG12 0.09 -0.01 -0.25 -0.04 1.49 1.28 3dvhB1 ILE 57 HG13 -0.11 -0.01 -0.12 -0.04 1.21 0.92 3dvhB1 ILE 57 HG23 -0.97 0.01 -0.18 -0.04 0.93 -0.25 3dvhB1 ILE 57 HD13 -0.03 0.06 -0.17 -0.04 0.88 0.70 3dvhB1 VAL 58 H -0.18 0.24 0.11 -0.55 8.24 7.86 3dvhB1 VAL 58 HA -0.04 0.42 1.01 -0.75 4.13 4.77 3dvhB1 VAL 58 HB -0.05 -0.04 0.08 -0.04 2.12 2.07 3dvhB1 VAL 58 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 3dvhB1 VAL 58 HG23 -0.06 -0.02 -0.31 -0.04 0.95 0.53 3dvhB1 GLY 59 H 0.21 0.63 0.28 -0.55 8.43 9.00 3dvhB1 GLY 59 HA2 0.08 0.03 0.36 -0.51 4.01 3.98 3dvhB1 GLY 59 HA3 0.18 0.04 0.40 -0.51 4.01 4.12 3dvhB1 ARG 60 H 0.11 0.14 0.18 -0.55 8.46 8.33 3dvhB1 ARG 60 HA 0.10 0.27 0.94 -0.75 4.34 4.89 3dvhB1 ARG 60 HB2 0.07 -0.03 0.12 -0.04 1.90 2.02 3dvhB1 ARG 60 HB3 0.07 0.06 0.14 -0.04 1.80 2.02 3dvhB1 ARG 60 HG2 0.06 0.05 -0.09 -0.04 1.67 1.65 3dvhB1 ARG 60 HG3 0.06 -0.11 -0.09 -0.04 1.67 1.49 3dvhB1 ARG 60 HD2 0.05 -0.04 0.06 -0.04 3.22 3.24 3dvhB1 ARG 60 HD3 0.04 0.02 0.02 -0.04 3.22 3.27 3dvhB1 ASN 61 H 0.17 0.03 -0.12 -0.55 8.53 8.07 3dvhB1 ASN 61 HA 0.03 0.24 0.85 -0.75 4.76 5.13 3dvhB1 ASN 61 HB2 0.06 0.05 -0.11 -0.04 2.88 2.84 3dvhB1 ASN 61 HB3 0.08 -0.05 0.14 -0.04 2.79 2.92 3dvhB1 ASN 61 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 3dvhB1 ASN 61 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 3dvhB1 PHE 62 H -0.25 0.38 0.06 -0.55 8.34 7.98 3dvhB1 PHE 62 HA 0.02 0.08 0.35 -0.75 4.62 4.32 3dvhB1 PHE 62 HB2 0.01 0.10 0.06 -0.04 3.15 3.28 3dvhB1 PHE 62 HB3 0.01 0.05 -0.01 -0.04 3.06 3.07 3dvhB1 PHE 62 HD2 -0.01 -0.04 -0.48 -0.04 7.28 6.70 3dvhB1 PHE 62 HE2 -0.06 0.04 -0.18 -0.04 7.38 7.14 3dvhB1 PHE 62 HZ 0.06 0.01 -0.39 -0.04 7.32 6.95 3dvhB1 GLY 63 H 0.15 0.26 0.17 -0.55 8.43 8.47 3dvhB1 GLY 63 HA2 -0.09 0.16 0.63 -0.51 4.01 4.21 3dvhB1 GLY 63 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 3dvhB1 SER 64 H 0.01 0.30 0.14 -0.55 8.46 8.36 3dvhB1 SER 64 HA 0.10 0.16 0.80 -0.75 4.49 4.79 3dvhB1 SER 64 HB2 0.04 -0.01 -0.05 -0.04 3.95 3.88 3dvhB1 SER 64 HB3 0.23 0.03 -0.42 -0.04 3.93 3.74 3dvhB1 TYR 65 H 0.08 0.24 0.01 -0.55 8.29 8.06 3dvhB1 TYR 65 HA -0.07 0.12 0.43 -0.75 4.56 4.28 3dvhB1 TYR 65 HB2 -0.03 0.02 -0.14 -0.04 3.06 2.87 3dvhB1 TYR 65 HB3 -0.04 -0.01 0.12 -0.04 2.98 3.02 3dvhB1 TYR 65 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.05 3dvhB1 TYR 65 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 3dvhB1 VAL 66 H -0.37 0.26 0.05 -0.55 8.24 7.62 3dvhB1 VAL 66 HA -0.13 0.21 0.87 -0.75 4.13 4.32 3dvhB1 VAL 66 HB -0.48 0.04 -0.08 -0.04 2.12 1.56 3dvhB1 VAL 66 HG13 -0.26 0.00 -0.28 -0.04 0.97 0.39 3dvhB1 VAL 66 HG23 -0.84 -0.00 -0.31 -0.04 0.95 -0.25 3dvhB1 THR 67 H -0.08 0.19 0.11 -0.55 8.28 7.94 3dvhB1 THR 67 HA -0.23 0.19 0.93 -0.75 4.39 4.53 3dvhB1 THR 67 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 3dvhB1 THR 67 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 3dvhB1 HIS 68 H -0.32 0.22 0.07 -0.55 8.41 7.83 3dvhB1 HIS 68 HA 0.20 0.24 0.78 -0.75 4.63 5.09 3dvhB1 HIS 68 HB2 0.30 0.23 -0.00 -0.04 3.26 3.75 3dvhB1 HIS 68 HB3 -0.04 -0.08 -0.13 -0.04 3.20 2.90 3dvhB1 HIS 68 HD2 0.10 0.43 -0.73 -0.04 6.97 6.72 3dvhB1 HIS 68 HE1 -0.34 0.01 -0.06 -0.04 7.75 7.31 3dvhB1 GLU 69 H 0.20 0.68 0.01 -0.55 8.60 8.94 3dvhB1 GLU 69 HA 0.02 -0.00 0.64 -0.75 4.29 4.19 3dvhB1 GLU 69 HB2 0.01 0.14 -0.14 -0.04 2.09 2.06 3dvhB1 GLU 69 HB3 0.04 0.01 -0.08 -0.04 1.99 1.91 3dvhB1 GLU 69 HG2 0.33 0.19 -0.31 -0.04 2.34 2.51 3dvhB1 GLU 69 HG3 0.09 -0.11 0.01 -0.04 2.34 2.29 3dvhB1 THR 70 H 0.03 0.10 0.16 -0.55 8.28 8.02 3dvhB1 THR 70 HA 0.17 -0.02 0.39 -0.75 4.39 4.17 3dvhB1 THR 70 HB 0.01 0.03 0.15 -0.04 4.32 4.47 3dvhB1 THR 70 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 3dvhB1 ARG 71 H 0.13 0.07 0.15 -0.55 8.46 8.26 3dvhB1 ARG 71 HA -0.00 -0.06 0.13 -0.75 4.34 3.65 3dvhB1 ARG 71 HB2 -0.29 0.24 0.08 -0.04 1.90 1.88 3dvhB1 ARG 71 HB3 -0.18 -0.15 0.18 -0.04 1.80 1.60 3dvhB1 ARG 71 HG2 -0.00 -0.01 -0.33 -0.04 1.67 1.29 3dvhB1 ARG 71 HG3 -0.03 0.00 -0.07 -0.04 1.67 1.54 3dvhB1 ARG 71 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 3dvhB1 ARG 71 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 3dvhB1 HIS 72 H 0.23 0.38 -0.32 -0.55 8.41 8.16 3dvhB1 HIS 72 HA 0.29 0.12 0.97 -0.75 4.63 5.25 3dvhB1 HIS 72 HB2 -0.03 0.11 0.09 -0.04 3.26 3.40 3dvhB1 HIS 72 HB3 -0.45 -0.15 0.17 -0.04 3.20 2.73 3dvhB1 HIS 72 HD2 0.37 -0.04 -0.03 -0.04 6.97 7.23 3dvhB1 HIS 72 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 3dvhB1 PHE 73 H 0.23 0.38 -0.11 -0.55 8.34 8.29 3dvhB1 PHE 73 HA 0.22 0.25 0.81 -0.75 4.62 5.15 3dvhB1 PHE 73 HB2 -0.29 0.10 -0.09 -0.04 3.15 2.83 3dvhB1 PHE 73 HB3 -0.80 -0.07 -0.06 -0.04 3.06 2.09 3dvhB1 PHE 73 HD2 -0.15 -0.11 -0.24 -0.04 7.28 6.74 3dvhB1 PHE 73 HE2 -0.10 -0.06 -0.26 -0.04 7.38 6.92 3dvhB1 PHE 73 HZ -0.07 0.01 -0.16 -0.04 7.32 7.06 3dvhB1 ILE 74 H -0.25 0.71 0.31 -0.55 8.25 8.47 3dvhB1 ILE 74 HA -0.23 0.15 0.62 -0.75 4.18 3.96 3dvhB1 ILE 74 HB 0.00 -0.00 -0.11 -0.04 1.89 1.74 3dvhB1 ILE 74 HG12 0.17 0.01 -0.11 -0.04 1.49 1.52 3dvhB1 ILE 74 HG13 0.01 0.03 0.16 -0.04 1.21 1.37 3dvhB1 ILE 74 HG23 0.06 0.02 -0.07 -0.04 0.93 0.89 3dvhB1 ILE 74 HD13 -0.22 -0.02 -0.05 -0.04 0.88 0.55 3dvhB1 TYR 75 H -0.03 0.76 0.33 -0.55 8.29 8.80 3dvhB1 TYR 75 HA -0.15 0.40 0.92 -0.75 4.56 4.98 3dvhB1 TYR 75 HB2 -0.27 -0.01 -0.02 -0.04 3.06 2.72 3dvhB1 TYR 75 HB3 -0.05 -0.06 0.14 -0.04 2.98 2.96 3dvhB1 TYR 75 HD2 0.00 -0.00 -0.11 -0.04 7.15 7.00 3dvhB1 TYR 75 HE2 -0.21 0.00 -0.14 -0.04 6.85 6.46 3dvhB1 PHE 76 H -0.53 0.62 0.36 -0.55 8.34 8.23 3dvhB1 PHE 76 HA -0.22 0.10 1.04 -0.75 4.62 4.78 3dvhB1 PHE 76 HB2 -0.07 0.05 -0.16 -0.04 3.15 2.94 3dvhB1 PHE 76 HB3 -0.10 -0.06 -0.24 -0.04 3.06 2.62 3dvhB1 PHE 76 HD2 -0.08 0.03 -0.32 -0.04 7.28 6.86 3dvhB1 PHE 76 HE2 -0.09 0.00 -0.20 -0.04 7.38 7.05 3dvhB1 PHE 76 HZ -0.08 0.09 -0.20 -0.04 7.32 7.10 3dvhB1 TYR 77 H 0.20 0.68 0.33 -0.55 8.29 8.95 3dvhB1 TYR 77 HA -0.19 0.29 1.04 -0.75 4.56 4.95 3dvhB1 TYR 77 HB2 -0.06 -0.05 0.18 -0.04 3.06 3.09 3dvhB1 TYR 77 HB3 -0.06 0.29 -0.05 -0.04 2.98 3.12 3dvhB1 TYR 77 HD2 -0.16 -0.00 -0.34 -0.04 7.15 6.60 3dvhB1 TYR 77 HE2 -0.14 0.06 -0.07 -0.04 6.85 6.66 3dvhB1 LEU 78 H 0.04 0.69 0.09 -0.55 8.37 8.64 3dvhB1 LEU 78 HA 0.12 0.20 0.48 -0.75 4.35 4.39 3dvhB1 LEU 78 HB2 0.06 0.00 0.11 -0.04 1.64 1.76 3dvhB1 LEU 78 HB3 0.07 -0.00 0.00 -0.04 1.64 1.67 3dvhB1 LEU 78 HG 0.33 -0.02 -0.30 -0.04 1.64 1.61 3dvhB1 LEU 78 HD13 0.19 0.01 -0.19 -0.04 0.93 0.90 3dvhB1 LEU 78 HD23 0.11 0.01 -0.10 -0.04 0.89 0.87 3dvhB1 GLY 79 H 0.07 0.35 0.02 -0.55 8.43 8.33 3dvhB1 GLY 79 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 3dvhB1 GLY 79 HA3 0.04 0.02 0.63 -0.51 4.01 4.19 3dvhB1 GLN 80 H 0.05 0.12 0.20 -0.55 8.47 8.29 3dvhB1 GLN 80 HA 0.07 0.17 0.63 -0.75 4.36 4.47 3dvhB1 GLN 80 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 3dvhB1 GLN 80 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 3dvhB1 GLN 80 HG2 0.00 0.00 0.03 -0.04 2.40 2.40 3dvhB1 GLN 80 HG3 -0.02 0.04 0.00 -0.04 2.39 2.37 3dvhB1 GLN 80 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 3dvhB1 GLN 80 HE22 0.01 0.03 0.05 -0.04 7.69 7.74 3dvhB1 VAL 81 H 0.09 0.31 -0.13 -0.55 8.24 7.97 3dvhB1 VAL 81 HA 0.05 0.06 0.59 -0.75 4.13 4.07 3dvhB1 VAL 81 HB 0.01 0.13 0.15 -0.04 2.12 2.37 3dvhB1 VAL 81 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 3dvhB1 VAL 81 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 3dvhB1 ALA 82 H -0.09 0.55 0.30 -0.55 8.40 8.61 3dvhB1 ALA 82 HA -0.90 0.22 0.92 -0.75 4.34 3.83 3dvhB1 ALA 82 HB3 -0.84 -0.00 0.01 -0.04 1.41 0.54 3dvhB1 ILE 83 H -0.69 0.76 0.38 -0.55 8.25 8.16 3dvhB1 ILE 83 HA -0.15 0.29 1.14 -0.75 4.18 4.70 3dvhB1 ILE 83 HB -1.69 -0.07 0.05 -0.04 1.89 0.14 3dvhB1 ILE 83 HG12 -0.59 0.04 -0.28 -0.04 1.49 0.62 3dvhB1 ILE 83 HG13 -0.57 -0.02 -0.15 -0.04 1.21 0.42 3dvhB1 ILE 83 HG23 -0.19 -0.01 -0.23 -0.04 0.93 0.47 3dvhB1 ILE 83 HD13 -0.14 0.02 -0.19 -0.04 0.88 0.53 3dvhB1 LEU 84 H 0.03 0.69 0.35 -0.55 8.37 8.90 3dvhB1 LEU 84 HA 0.14 0.24 1.06 -0.75 4.35 5.04 3dvhB1 LEU 84 HB2 0.40 -0.01 -0.05 -0.04 1.64 1.94 3dvhB1 LEU 84 HB3 0.12 -0.07 0.14 -0.04 1.64 1.79 3dvhB1 LEU 84 HG 0.31 0.02 -0.31 -0.04 1.64 1.62 3dvhB1 LEU 84 HD13 -0.05 0.04 -0.06 -0.04 0.93 0.81 3dvhB1 LEU 84 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.69 3dvhB1 LEU 85 H 0.04 0.67 0.31 -0.55 8.37 8.85 3dvhB1 LEU 85 HA 0.20 0.34 1.04 -0.75 4.35 5.17 3dvhB1 LEU 85 HB2 -0.05 -0.01 -0.20 -0.04 1.64 1.35 3dvhB1 LEU 85 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.59 3dvhB1 LEU 85 HG -0.04 0.00 -0.32 -0.04 1.64 1.24 3dvhB1 LEU 85 HD13 -0.12 0.03 -0.14 -0.04 0.93 0.65 3dvhB1 LEU 85 HD23 -1.24 -0.01 -0.13 -0.04 0.89 -0.53 3dvhB1 PHE 86 H 0.22 0.51 0.34 -0.55 8.34 8.86 3dvhB1 PHE 86 HA 0.38 0.23 0.74 -0.75 4.62 5.21 3dvhB1 PHE 86 HB2 0.32 0.16 0.17 -0.04 3.15 3.76 3dvhB1 PHE 86 HB3 0.28 -0.08 -0.31 -0.04 3.06 2.91 3dvhB1 PHE 86 HD2 0.16 0.09 -0.39 -0.04 7.28 7.10 3dvhB1 PHE 86 HE2 0.03 -0.01 -0.23 -0.04 7.38 7.13 3dvhB1 PHE 86 HZ -0.07 -0.00 -0.14 -0.04 7.32 7.06 3dvhB1 LYS 87 H -0.07 0.53 0.36 -0.55 8.42 8.69 3dvhB1 LYS 87 HA -0.45 0.26 1.02 -0.75 4.32 4.40 3dvhB1 LYS 87 HB2 -0.44 -0.04 0.11 -0.04 1.87 1.46 3dvhB1 LYS 87 HB3 -0.50 0.05 0.15 -0.04 1.79 1.45 3dvhB1 LYS 87 HG2 -2.07 0.04 -0.20 -0.04 1.46 -0.81 3dvhB1 LYS 87 HG3 -2.33 -0.08 -0.07 -0.04 1.46 -1.06 3dvhB1 LYS 87 HD2 -1.25 0.02 -0.10 -0.04 1.69 0.31 3dvhB1 LYS 87 HD3 -0.94 -0.04 -0.04 -0.04 1.68 0.62 3dvhB1 LYS 87 HE2 -0.59 -0.21 -0.18 -0.04 2.99 1.97 3dvhB1 LYS 87 HE3 -1.03 0.02 -0.50 -0.04 2.99 1.44 3dvhB1 SER 88 H 0.01 0.21 0.18 -0.55 8.46 8.31 3dvhB1 SER 88 HA 0.30 0.19 0.61 -0.75 4.49 4.84 3dvhB1 SER 88 HB2 0.07 0.01 0.10 -0.04 3.95 4.08 3dvhB1 SER 88 HB3 0.06 0.02 0.11 -0.04 3.93 4.07 3dvhB1 GLY 89 H 0.07 0.67 0.04 -0.55 8.43 8.68 3dvhB1 GLY 89 HA2 -0.00 0.16 0.45 -0.51 4.01 4.10 3dvhB1 GLY 89 HA3 -0.03 0.08 -0.24 -0.51 4.01 3.30