============================================================================= 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 -1.223 -6.825 5.418 -99.200 -91.000 TYR 37 0.840 -2.267 -2.934 1.460 -99.200 -91.000 PHE 42 1.000 2.054 4.308 -4.145 -99.200 -91.000 TYR 46 0.840 -0.099 6.482 -8.283 -99.200 -91.000 TRP 50 1.040 5.691 2.429 -7.611 -99.200 -91.000 TRP6 50 1.020 5.869 4.617 -6.658 -99.200 -91.000 HIS 51 0.900 12.371 -1.110 -5.892 -99.200 -91.000 PHE 58 1.000 13.833 2.668 6.921 -99.200 -91.000 TYR 61 0.840 22.932 7.841 -1.843 -99.200 -91.000 HIS 64 0.900 13.621 9.678 -6.296 -99.200 -91.000 HIS 68 0.900 7.159 8.939 -10.486 -99.200 -91.000 PHE 69 1.000 12.641 10.403 -1.563 -99.200 -91.000 TYR 71 0.840 12.311 8.499 5.632 -99.200 -91.000 PHE 72 1.000 4.564 7.775 4.086 -99.200 -91.000 TYR 73 0.840 9.657 8.564 11.299 -99.200 -91.000 PHE 82 1.000 13.529 3.126 -3.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvpA1 LYS 5 HA 0.02 -0.04 0.16 -0.75 4.32 3.71 3dvpA1 LYS 5 HB2 0.03 -0.01 0.01 -0.04 1.87 1.85 3dvpA1 LYS 5 HB3 0.03 -0.06 -0.07 -0.04 1.79 1.65 3dvpA1 LYS 5 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 3dvpA1 LYS 5 HG3 0.01 0.00 0.02 -0.04 1.46 1.46 3dvpA1 LYS 5 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 3dvpA1 LYS 5 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 3dvpA1 LYS 5 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 3dvpA1 LYS 5 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3dvpA1 ALA 6 H 0.03 0.12 0.10 -0.55 8.40 8.10 3dvpA1 ALA 6 HA 0.11 0.23 0.55 -0.75 4.34 4.49 3dvpA1 ALA 6 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 3dvpA1 VAL 7 H 0.15 0.63 0.37 -0.55 8.24 8.83 3dvpA1 VAL 7 HA 0.04 0.17 0.76 -0.75 4.13 4.35 3dvpA1 VAL 7 HB 0.11 -0.07 0.24 -0.04 2.12 2.35 3dvpA1 VAL 7 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 3dvpA1 VAL 7 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 3dvpA1 ILE 8 H 0.01 0.18 -0.00 -0.55 8.25 7.89 3dvpA1 ILE 8 HA 0.08 0.06 0.82 -0.75 4.18 4.38 3dvpA1 ILE 8 HB -0.01 0.01 0.09 -0.04 1.89 1.94 3dvpA1 ILE 8 HG12 -0.11 -0.01 -0.05 -0.04 1.49 1.27 3dvpA1 ILE 8 HG13 -0.18 0.01 -0.08 -0.04 1.21 0.93 3dvpA1 ILE 8 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.60 3dvpA1 ILE 8 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.55 3dvpA1 LYS 9 H 0.04 0.37 0.44 -0.55 8.42 8.70 3dvpA1 LYS 9 HA 0.08 0.07 0.50 -0.75 4.32 4.22 3dvpA1 LYS 9 HB2 0.13 0.08 0.18 -0.04 1.87 2.22 3dvpA1 LYS 9 HB3 0.27 -0.03 0.03 -0.04 1.79 2.02 3dvpA1 LYS 9 HG2 0.13 0.03 -0.00 -0.04 1.46 1.57 3dvpA1 LYS 9 HG3 0.13 -0.02 -0.04 -0.04 1.46 1.49 3dvpA1 LYS 9 HD2 0.19 -0.02 -0.02 -0.04 1.69 1.80 3dvpA1 LYS 9 HD3 0.11 0.01 0.02 -0.04 1.68 1.79 3dvpA1 LYS 9 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3dvpA1 LYS 9 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3dvpA1 ASN 10 H 0.12 0.41 0.28 -0.55 8.53 8.78 3dvpA1 ASN 10 HA 0.11 0.17 0.74 -0.75 4.76 5.03 3dvpA1 ASN 10 HB2 0.23 0.02 -0.15 -0.04 2.88 2.94 3dvpA1 ASN 10 HB3 0.28 -0.06 -0.04 -0.04 2.79 2.93 3dvpA1 ASN 10 HD21 0.19 0.01 -0.04 -0.04 7.03 7.14 3dvpA1 ASN 10 HD22 0.26 -0.01 -0.06 -0.04 7.74 7.89 3dvpA1 ALA 11 H 0.13 0.35 0.16 -0.55 8.40 8.50 3dvpA1 ALA 11 HA -0.38 0.05 0.34 -0.75 4.34 3.60 3dvpA1 ALA 11 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 3dvpA1 ASP 12 H 0.19 0.56 0.04 -0.55 8.40 8.63 3dvpA1 ASP 12 HA 0.13 0.09 0.45 -0.75 4.63 4.54 3dvpA1 ASP 12 HB2 0.24 0.11 0.11 -0.04 2.71 3.12 3dvpA1 ASP 12 HB3 0.36 0.00 0.10 -0.04 2.70 3.12 3dvpA1 MET 13 H 0.03 0.20 -0.07 -0.55 8.47 8.09 3dvpA1 MET 13 HA -0.06 0.32 0.72 -0.75 4.52 4.75 3dvpA1 MET 13 HB2 0.05 0.03 -0.16 -0.04 2.15 2.03 3dvpA1 MET 13 HB3 0.00 -0.02 -0.19 -0.04 2.03 1.79 3dvpA1 MET 13 HG2 -0.03 0.02 -0.39 -0.04 2.63 2.19 3dvpA1 MET 13 HG3 -0.02 0.09 0.01 -0.04 2.56 2.59 3dvpA1 MET 13 HE3 0.33 0.01 -0.31 -0.04 2.10 2.08 3dvpA1 SER 14 H -0.07 0.25 0.20 -0.55 8.46 8.29 3dvpA1 SER 14 HA -0.01 0.05 0.38 -0.75 4.49 4.16 3dvpA1 SER 14 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 3dvpA1 SER 14 HB3 -0.02 0.14 0.21 -0.04 3.93 4.21 3dvpA1 GLU 15 H -0.01 0.18 0.22 -0.55 8.60 8.44 3dvpA1 GLU 15 HA -0.03 0.16 0.54 -0.75 4.29 4.20 3dvpA1 GLU 15 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 3dvpA1 GLU 15 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.96 3dvpA1 GLU 15 HG2 -0.01 -0.00 0.10 -0.04 2.34 2.39 3dvpA1 GLU 15 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 3dvpA1 GLU 16 H -0.01 -0.01 -0.39 -0.55 8.60 7.64 3dvpA1 GLU 16 HA -0.01 0.19 0.81 -0.75 4.29 4.53 3dvpA1 GLU 16 HB2 0.02 0.07 0.02 -0.04 2.09 2.15 3dvpA1 GLU 16 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 3dvpA1 GLU 16 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 3dvpA1 GLU 16 HG3 0.02 0.03 -0.16 -0.04 2.34 2.20 3dvpA1 MET 17 H -0.03 0.00 -0.07 -0.55 8.47 7.82 3dvpA1 MET 17 HA -0.07 0.11 0.56 -0.75 4.52 4.37 3dvpA1 MET 17 HB2 -0.25 0.02 0.09 -0.04 2.15 1.97 3dvpA1 MET 17 HB3 -0.11 -0.00 0.07 -0.04 2.03 1.95 3dvpA1 MET 17 HG2 0.00 0.00 -0.27 -0.04 2.63 2.33 3dvpA1 MET 17 HG3 -0.53 -0.02 -0.00 -0.04 2.56 1.96 3dvpA1 MET 17 HE3 -0.37 0.00 0.02 -0.04 2.10 1.71 3dvpA1 GLN 18 H -0.04 0.67 -0.21 -0.55 8.47 8.34 3dvpA1 GLN 18 HA -0.09 0.04 0.40 -0.75 4.36 3.96 3dvpA1 GLN 18 HB2 -0.07 0.05 0.07 -0.04 2.15 2.17 3dvpA1 GLN 18 HB3 -0.14 -0.02 -0.08 -0.04 2.02 1.73 3dvpA1 GLN 18 HG2 -0.09 -0.06 -0.03 -0.04 2.40 2.18 3dvpA1 GLN 18 HG3 -0.05 0.23 -0.12 -0.04 2.39 2.41 3dvpA1 GLN 18 HE21 -0.02 -0.07 -0.04 -0.04 6.97 6.80 3dvpA1 GLN 18 HE22 -0.02 0.62 -0.02 -0.04 7.69 8.22 3dvpA1 GLN 19 H -0.05 0.40 -0.21 -0.55 8.47 8.07 3dvpA1 GLN 19 HA -0.08 0.02 0.47 -0.75 4.36 4.02 3dvpA1 GLN 19 HB2 -0.03 0.07 0.16 -0.04 2.15 2.31 3dvpA1 GLN 19 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 3dvpA1 GLN 19 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 3dvpA1 GLN 19 HG3 -0.01 -0.02 -0.21 -0.04 2.39 2.11 3dvpA1 GLN 19 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 3dvpA1 GLN 19 HE22 -0.02 -0.06 0.02 -0.04 7.69 7.59 3dvpA1 ASP 20 H 0.02 0.44 -0.42 -0.55 8.40 7.89 3dvpA1 ASP 20 HA 0.06 -0.01 0.45 -0.75 4.63 4.38 3dvpA1 ASP 20 HB2 0.08 0.15 0.21 -0.04 2.71 3.12 3dvpA1 ASP 20 HB3 0.14 0.11 0.07 -0.04 2.70 2.98 3dvpA1 ALA 21 H 0.16 0.62 -0.09 -0.55 8.40 8.54 3dvpA1 ALA 21 HA 0.20 -0.01 0.36 -0.75 4.34 4.13 3dvpA1 ALA 21 HB3 -0.10 0.03 0.01 -0.04 1.41 1.31 3dvpA1 VAL 22 H -0.17 0.56 -0.19 -0.55 8.24 7.89 3dvpA1 VAL 22 HA -0.03 0.00 0.38 -0.75 4.13 3.73 3dvpA1 VAL 22 HB -0.14 0.09 0.12 -0.04 2.12 2.15 3dvpA1 VAL 22 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 3dvpA1 VAL 22 HG23 -0.58 0.01 -0.06 -0.04 0.95 0.28 3dvpA1 ASP 23 H 0.01 0.77 -0.02 -0.55 8.40 8.61 3dvpA1 ASP 23 HA 0.03 0.01 0.51 -0.75 4.63 4.43 3dvpA1 ASP 23 HB2 0.06 0.12 0.18 -0.04 2.71 3.02 3dvpA1 ASP 23 HB3 0.04 -0.06 -0.04 -0.04 2.70 2.60 3dvpA1 CYS 24 H 0.13 0.73 -0.02 -0.55 8.50 8.79 3dvpA1 CYS 24 HA 0.20 -0.01 0.52 -0.75 4.58 4.53 3dvpA1 CYS 24 HB2 0.27 0.14 0.11 -0.04 2.97 3.45 3dvpA1 CYS 24 HB3 0.20 0.20 0.09 -0.04 2.97 3.42 3dvpA1 ALA 25 H 0.15 0.50 -0.25 -0.55 8.40 8.26 3dvpA1 ALA 25 HA 0.10 0.01 0.52 -0.75 4.34 4.21 3dvpA1 ALA 25 HB3 0.23 0.02 0.01 -0.04 1.41 1.62 3dvpA1 THR 26 H 0.08 0.46 -0.21 -0.55 8.28 8.07 3dvpA1 THR 26 HA 0.03 0.05 0.55 -0.75 4.39 4.26 3dvpA1 THR 26 HB 0.02 0.08 0.12 -0.04 4.32 4.50 3dvpA1 THR 26 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 3dvpA1 GLN 27 H 0.03 0.55 -0.05 -0.55 8.47 8.45 3dvpA1 GLN 27 HA -0.06 0.03 0.41 -0.75 4.36 3.99 3dvpA1 GLN 27 HB2 0.07 0.12 0.15 -0.04 2.15 2.46 3dvpA1 GLN 27 HB3 -0.03 -0.03 -0.08 -0.04 2.02 1.84 3dvpA1 GLN 27 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 3dvpA1 GLN 27 HG3 0.05 0.14 0.03 -0.04 2.39 2.56 3dvpA1 GLN 27 HE21 0.06 -0.02 -0.04 -0.04 6.97 6.93 3dvpA1 GLN 27 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 3dvpA1 ALA 28 H -0.12 0.57 -0.20 -0.55 8.40 8.10 3dvpA1 ALA 28 HA -0.62 -0.01 0.37 -0.75 4.34 3.33 3dvpA1 ALA 28 HB3 -0.03 0.05 0.16 -0.04 1.41 1.55 3dvpA1 LEU 29 H -0.05 0.41 -0.34 -0.55 8.37 7.84 3dvpA1 LEU 29 HA -0.02 0.16 0.41 -0.75 4.35 4.15 3dvpA1 LEU 29 HB2 -0.02 0.10 0.10 -0.04 1.64 1.79 3dvpA1 LEU 29 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.59 3dvpA1 LEU 29 HG -0.00 0.30 0.12 -0.04 1.64 2.01 3dvpA1 LEU 29 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.85 3dvpA1 LEU 29 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 3dvpA1 GLU 30 H -0.10 0.37 -0.22 -0.55 8.60 8.10 3dvpA1 GLU 30 HA -0.07 0.03 0.59 -0.75 4.29 4.09 3dvpA1 GLU 30 HB2 -0.10 0.13 0.14 -0.04 2.09 2.22 3dvpA1 GLU 30 HB3 -0.08 -0.08 0.10 -0.04 1.99 1.89 3dvpA1 GLU 30 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 3dvpA1 GLU 30 HG3 -0.04 0.32 0.08 -0.04 2.34 2.66 3dvpA1 LYS 31 H -0.23 0.23 -0.53 -0.55 8.42 7.33 3dvpA1 LYS 31 HA -0.28 0.11 0.59 -0.75 4.32 3.98 3dvpA1 LYS 31 HB2 -0.36 -0.01 -0.10 -0.04 1.87 1.36 3dvpA1 LYS 31 HB3 -0.75 0.07 0.07 -0.04 1.79 1.14 3dvpA1 LYS 31 HG2 -1.38 -0.05 -0.10 -0.04 1.46 -0.12 3dvpA1 LYS 31 HG3 -0.45 -0.03 0.04 -0.04 1.46 0.98 3dvpA1 LYS 31 HD2 -0.16 -0.02 -0.05 -0.04 1.69 1.42 3dvpA1 LYS 31 HD3 -0.24 0.02 -0.08 -0.04 1.68 1.34 3dvpA1 LYS 31 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.82 3dvpA1 LYS 31 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 3dvpA1 TYR 32 H -0.17 0.57 0.24 -0.55 8.29 8.39 3dvpA1 TYR 32 HA -0.04 0.12 0.98 -0.75 4.56 4.88 3dvpA1 TYR 32 HB2 -0.06 0.02 -0.13 -0.04 3.06 2.85 3dvpA1 TYR 32 HB3 -0.02 -0.18 -0.13 -0.04 2.98 2.61 3dvpA1 TYR 32 HD2 -0.10 -0.02 -0.02 -0.04 7.15 6.97 3dvpA1 TYR 32 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 3dvpA1 ASN 33 H 0.11 0.07 0.15 -0.55 8.53 8.31 3dvpA1 ASN 33 HA 0.03 0.22 0.62 -0.75 4.76 4.88 3dvpA1 ASN 33 HB2 0.04 -0.06 0.10 -0.04 2.88 2.91 3dvpA1 ASN 33 HB3 0.02 -0.00 0.02 -0.04 2.79 2.79 3dvpA1 ASN 33 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 3dvpA1 ASN 33 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 3dvpA1 ILE 34 H 0.06 0.04 0.09 -0.55 8.25 7.89 3dvpA1 ILE 34 HA 0.02 0.19 0.60 -0.75 4.18 4.24 3dvpA1 ILE 34 HB 0.01 0.04 0.10 -0.04 1.89 2.00 3dvpA1 ILE 34 HG12 0.00 -0.10 0.09 -0.04 1.49 1.44 3dvpA1 ILE 34 HG13 -0.01 -0.03 -0.19 -0.04 1.21 0.94 3dvpA1 ILE 34 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 3dvpA1 ILE 34 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 3dvpA1 GLU 35 H 0.00 0.18 0.19 -0.55 8.60 8.42 3dvpA1 GLU 35 HA -0.01 0.06 0.27 -0.75 4.29 3.86 3dvpA1 GLU 35 HB2 -0.01 -0.04 0.22 -0.04 2.09 2.22 3dvpA1 GLU 35 HB3 -0.03 0.07 0.09 -0.04 1.99 2.07 3dvpA1 GLU 35 HG2 0.01 0.33 0.23 -0.04 2.34 2.87 3dvpA1 GLU 35 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 3dvpA1 PRO 36 HA -0.05 0.08 0.45 -0.51 4.44 4.42 3dvpA1 PRO 36 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.21 3dvpA1 PRO 36 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 3dvpA1 PRO 36 HG2 -0.02 0.06 0.04 -0.04 2.03 2.08 3dvpA1 PRO 36 HG3 -0.02 0.08 0.09 -0.04 2.03 2.13 3dvpA1 PRO 36 HD2 -0.02 0.02 -0.25 -0.04 3.68 3.39 3dvpA1 PRO 36 HD3 -0.02 0.10 0.14 -0.04 3.65 3.84 3dvpA1 ASP 37 H -0.07 0.26 -0.18 -0.55 8.40 7.87 3dvpA1 ASP 37 HA -0.23 0.09 0.54 -0.75 4.63 4.27 3dvpA1 ASP 37 HB2 -0.10 0.08 0.05 -0.04 2.71 2.70 3dvpA1 ASP 37 HB3 -0.59 0.04 -0.02 -0.04 2.70 2.09 3dvpA1 ILE 38 H -0.06 0.38 -0.17 -0.55 8.25 7.85 3dvpA1 ILE 38 HA 0.05 0.08 0.39 -0.75 4.18 3.95 3dvpA1 ILE 38 HB -0.01 0.11 0.02 -0.04 1.89 1.97 3dvpA1 ILE 38 HG12 0.05 0.04 -0.25 -0.04 1.49 1.29 3dvpA1 ILE 38 HG13 0.10 -0.10 -0.29 -0.04 1.21 0.88 3dvpA1 ILE 38 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 3dvpA1 ILE 38 HD13 0.02 0.02 -0.37 -0.04 0.88 0.51 3dvpA1 ALA 39 H -0.05 0.44 -0.18 -0.55 8.40 8.07 3dvpA1 ALA 39 HA -0.02 0.02 0.26 -0.75 4.34 3.85 3dvpA1 ALA 39 HB3 -0.04 0.06 0.07 -0.04 1.41 1.46 3dvpA1 ALA 40 H -0.06 0.44 -0.18 -0.55 8.40 8.06 3dvpA1 ALA 40 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 3dvpA1 ALA 40 HB3 -0.08 0.04 0.08 -0.04 1.41 1.42 3dvpA1 TYR 41 H 0.04 0.23 -0.61 -0.55 8.29 7.40 3dvpA1 TYR 41 HA -0.02 0.08 0.69 -0.75 4.56 4.57 3dvpA1 TYR 41 HB2 -0.07 0.04 0.09 -0.04 3.06 3.08 3dvpA1 TYR 41 HB3 0.03 0.10 0.18 -0.04 2.98 3.25 3dvpA1 TYR 41 HD2 0.23 0.02 -0.24 -0.04 7.15 7.12 3dvpA1 TYR 41 HE2 0.08 0.02 -0.05 -0.04 6.85 6.87 3dvpA1 ILE 42 H 0.27 0.51 0.01 -0.55 8.25 8.48 3dvpA1 ILE 42 HA 0.15 0.02 0.41 -0.75 4.18 4.01 3dvpA1 ILE 42 HB -0.00 0.05 0.08 -0.04 1.89 1.98 3dvpA1 ILE 42 HG12 0.17 -0.00 -0.20 -0.04 1.49 1.42 3dvpA1 ILE 42 HG13 0.16 0.23 0.09 -0.04 1.21 1.64 3dvpA1 ILE 42 HG23 -0.20 -0.02 -0.21 -0.04 0.93 0.47 3dvpA1 ILE 42 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 3dvpA1 LYS 43 H -0.03 0.71 -0.06 -0.55 8.42 8.49 3dvpA1 LYS 43 HA -0.06 -0.03 0.31 -0.75 4.32 3.79 3dvpA1 LYS 43 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 3dvpA1 LYS 43 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 3dvpA1 LYS 43 HG2 0.00 -0.04 -0.30 -0.04 1.46 1.08 3dvpA1 LYS 43 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 3dvpA1 LYS 43 HD2 -0.02 0.03 -0.14 -0.04 1.69 1.53 3dvpA1 LYS 43 HD3 0.01 -0.11 -0.38 -0.04 1.68 1.16 3dvpA1 LYS 43 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 3dvpA1 LYS 43 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3dvpA1 LYS 44 H -0.06 0.41 -0.27 -0.55 8.42 7.95 3dvpA1 LYS 44 HA -0.04 -0.03 0.36 -0.75 4.32 3.86 3dvpA1 LYS 44 HB2 -0.14 0.17 0.16 -0.04 1.87 2.02 3dvpA1 LYS 44 HB3 -0.09 -0.06 0.04 -0.04 1.79 1.64 3dvpA1 LYS 44 HG2 -0.04 -0.09 0.05 -0.04 1.46 1.34 3dvpA1 LYS 44 HG3 -0.05 0.03 0.15 -0.04 1.46 1.55 3dvpA1 LYS 44 HD2 -0.06 0.07 0.08 -0.04 1.69 1.74 3dvpA1 LYS 44 HD3 -0.04 -0.08 0.03 -0.04 1.68 1.55 3dvpA1 LYS 44 HE2 -0.03 -0.07 0.05 -0.04 2.99 2.90 3dvpA1 LYS 44 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 3dvpA1 GLU 45 H -0.15 0.48 -0.25 -0.55 8.60 8.14 3dvpA1 GLU 45 HA -0.14 0.04 0.48 -0.75 4.29 3.91 3dvpA1 GLU 45 HB2 0.06 0.10 0.11 -0.04 2.09 2.31 3dvpA1 GLU 45 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.84 3dvpA1 GLU 45 HG2 -0.56 0.30 0.06 -0.04 2.34 2.11 3dvpA1 GLU 45 HG3 -0.21 -0.05 -0.00 -0.04 2.34 2.04 3dvpA1 PHE 46 H 0.06 0.48 -0.26 -0.55 8.34 8.07 3dvpA1 PHE 46 HA -0.29 -0.05 0.25 -0.75 4.62 3.77 3dvpA1 PHE 46 HB2 -0.69 0.14 0.10 -0.04 3.15 2.66 3dvpA1 PHE 46 HB3 -2.42 0.03 -0.14 -0.04 3.06 0.49 3dvpA1 PHE 46 HD2 -1.89 0.05 -0.11 -0.04 7.28 5.29 3dvpA1 PHE 46 HE2 -0.30 -0.00 -0.16 -0.04 7.38 6.88 3dvpA1 PHE 46 HZ -0.14 -0.02 -0.11 -0.04 7.32 7.00 3dvpA1 ASP 47 H 0.02 0.53 -0.04 -0.55 8.40 8.36 3dvpA1 ASP 47 HA 0.34 0.19 -0.20 -0.75 4.63 4.20 3dvpA1 ASP 47 HB2 0.04 0.07 0.01 -0.04 2.71 2.79 3dvpA1 ASP 47 HB3 0.08 -0.03 -0.07 -0.04 2.70 2.65 3dvpA1 LYS 48 H -0.06 0.35 -0.60 -0.55 8.42 7.56 3dvpA1 LYS 48 HA -0.04 0.01 0.47 -0.75 4.32 4.01 3dvpA1 LYS 48 HB2 -0.06 -0.00 0.09 -0.04 1.87 1.86 3dvpA1 LYS 48 HB3 -0.11 0.16 0.25 -0.04 1.79 2.05 3dvpA1 LYS 48 HG2 -0.10 -0.01 -0.09 -0.04 1.46 1.22 3dvpA1 LYS 48 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.33 3dvpA1 LYS 48 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.53 3dvpA1 LYS 48 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.57 3dvpA1 LYS 48 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3dvpA1 LYS 48 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 3dvpA1 LYS 49 H -0.23 0.85 0.19 -0.55 8.42 8.68 3dvpA1 LYS 49 HA -0.31 0.03 0.49 -0.75 4.32 3.78 3dvpA1 LYS 49 HB2 -0.40 0.05 0.09 -0.04 1.87 1.57 3dvpA1 LYS 49 HB3 -0.87 -0.03 -0.01 -0.04 1.79 0.84 3dvpA1 LYS 49 HG2 -1.15 -0.03 -0.09 -0.04 1.46 0.14 3dvpA1 LYS 49 HG3 -0.45 -0.01 0.05 -0.04 1.46 1.01 3dvpA1 LYS 49 HD2 -0.26 0.00 -0.02 -0.04 1.69 1.37 3dvpA1 LYS 49 HD3 -0.39 -0.02 -0.06 -0.04 1.68 1.17 3dvpA1 LYS 49 HE2 -0.21 0.00 -0.02 -0.04 2.99 2.73 3dvpA1 LYS 49 HE3 -0.15 -0.03 -0.03 -0.04 2.99 2.75 3dvpA1 TYR 50 H -0.15 0.69 0.02 -0.55 8.29 8.30 3dvpA1 TYR 50 HA 0.05 0.19 1.07 -0.75 4.56 5.11 3dvpA1 TYR 50 HB2 0.20 0.07 0.02 -0.04 3.06 3.31 3dvpA1 TYR 50 HB3 0.43 -0.06 0.15 -0.04 2.98 3.47 3dvpA1 TYR 50 HD2 -0.69 0.02 -0.03 -0.04 7.15 6.41 3dvpA1 TYR 50 HE2 -0.48 -0.04 -0.07 -0.04 6.85 6.22 3dvpA1 ASN 51 H 0.10 0.17 -0.45 -0.55 8.53 7.81 3dvpA1 ASN 51 HA 0.11 0.14 0.41 -0.75 4.76 4.67 3dvpA1 ASN 51 HB2 0.15 0.17 0.23 -0.04 2.88 3.39 3dvpA1 ASN 51 HB3 0.08 -0.01 0.12 -0.04 2.79 2.94 3dvpA1 ASN 51 HD21 0.06 -0.08 -0.08 -0.04 7.03 6.89 3dvpA1 ASN 51 HD22 0.08 0.01 -0.07 -0.04 7.74 7.71 3dvpA1 PRO 52 HA 0.22 -0.08 0.62 -0.51 4.44 4.68 3dvpA1 PRO 52 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 3dvpA1 PRO 52 HB3 0.04 -0.05 0.16 -0.04 2.02 2.14 3dvpA1 PRO 52 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 3dvpA1 PRO 52 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 3dvpA1 PRO 52 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 3dvpA1 PRO 52 HD3 0.07 0.27 0.23 -0.04 3.65 4.18 3dvpA1 THR 53 H -0.15 0.56 -0.01 -0.55 8.28 8.13 3dvpA1 THR 53 HA -0.01 -0.09 0.48 -0.75 4.39 4.02 3dvpA1 THR 53 HB -0.08 0.19 0.10 -0.04 4.32 4.48 3dvpA1 THR 53 HG23 -0.16 0.02 0.04 -0.04 1.22 1.08 3dvpA1 TRP 54 H 0.10 0.09 0.18 -0.55 7.97 7.79 3dvpA1 TRP 54 HA -0.31 0.30 1.21 -0.75 4.62 5.06 3dvpA1 TRP 54 HB2 -0.07 -0.04 0.03 -0.04 3.23 3.10 3dvpA1 TRP 54 HB3 -0.12 -0.04 0.04 -0.04 3.23 3.06 3dvpA1 TRP 54 HD1 0.06 -0.07 -0.30 -0.04 7.22 6.87 3dvpA1 TRP 54 HE1 0.21 0.36 -0.35 -0.04 10.20 10.37 3dvpA1 TRP 54 HE3 -0.02 -0.00 -0.29 -0.04 7.59 7.24 3dvpA1 TRP 54 HZ2 0.29 0.05 -0.09 -0.04 7.44 7.64 3dvpA1 TRP 54 HZ3 0.11 -0.01 -0.42 -0.04 7.13 6.78 3dvpA1 TRP 54 HH2 0.23 -0.06 -0.14 -0.04 7.19 7.19 3dvpA1 HIS 55 H -0.05 0.47 0.35 -0.55 8.41 8.64 3dvpA1 HIS 55 HA -0.10 0.10 0.86 -0.75 4.63 4.74 3dvpA1 HIS 55 HB2 -1.07 -0.05 -0.04 -0.04 3.26 2.07 3dvpA1 HIS 55 HB3 -0.18 -0.01 0.01 -0.04 3.20 2.98 3dvpA1 HIS 55 HD2 -0.97 0.01 -0.17 -0.04 6.97 5.79 3dvpA1 HIS 55 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 3dvpA1 CYS 56 H 0.02 0.22 0.17 -0.55 8.50 8.36 3dvpA1 CYS 56 HA 0.07 0.56 1.16 -0.75 4.58 5.61 3dvpA1 CYS 56 HB2 -0.03 -0.03 -0.11 -0.04 2.97 2.75 3dvpA1 CYS 56 HB3 -0.02 -0.02 0.12 -0.04 2.97 3.00 3dvpA1 ILE 57 H 0.04 0.64 0.33 -0.55 8.25 8.71 3dvpA1 ILE 57 HA -0.17 0.15 0.95 -0.75 4.18 4.36 3dvpA1 ILE 57 HB -0.18 -0.04 0.09 -0.04 1.89 1.71 3dvpA1 ILE 57 HG12 -0.07 -0.00 -0.12 -0.04 1.49 1.25 3dvpA1 ILE 57 HG13 -0.19 0.03 -0.07 -0.04 1.21 0.94 3dvpA1 ILE 57 HG23 -1.22 0.01 -0.22 -0.04 0.93 -0.54 3dvpA1 ILE 57 HD13 0.08 0.10 -0.63 -0.04 0.88 0.39 3dvpA1 VAL 58 H -0.15 0.20 0.12 -0.55 8.24 7.85 3dvpA1 VAL 58 HA -0.01 0.44 1.20 -0.75 4.13 5.00 3dvpA1 VAL 58 HB -0.04 -0.01 0.13 -0.04 2.12 2.15 3dvpA1 VAL 58 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.75 3dvpA1 VAL 58 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.57 3dvpA1 GLY 59 H 0.30 0.67 0.31 -0.55 8.43 9.17 3dvpA1 GLY 59 HA2 0.08 0.07 0.31 -0.51 4.01 3.96 3dvpA1 GLY 59 HA3 0.21 0.02 0.51 -0.51 4.01 4.24 3dvpA1 ARG 60 H 0.11 0.14 0.20 -0.55 8.46 8.35 3dvpA1 ARG 60 HA 0.08 0.28 0.88 -0.75 4.34 4.83 3dvpA1 ARG 60 HB2 0.07 -0.05 0.09 -0.04 1.90 1.97 3dvpA1 ARG 60 HB3 0.07 0.05 0.18 -0.04 1.80 2.06 3dvpA1 ARG 60 HG2 0.06 0.30 0.01 -0.04 1.67 1.99 3dvpA1 ARG 60 HG3 0.05 -0.15 0.01 -0.04 1.67 1.54 3dvpA1 ARG 60 HD2 0.04 -0.04 0.03 -0.04 3.22 3.22 3dvpA1 ARG 60 HD3 0.04 0.01 0.04 -0.04 3.22 3.27 3dvpA1 ASN 61 H 0.18 0.01 -0.13 -0.55 8.53 8.05 3dvpA1 ASN 61 HA 0.02 0.13 0.26 -0.75 4.76 4.42 3dvpA1 ASN 61 HB2 0.06 0.18 0.09 -0.04 2.88 3.16 3dvpA1 ASN 61 HB3 0.07 -0.07 0.10 -0.04 2.79 2.85 3dvpA1 ASN 61 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.91 3dvpA1 ASN 61 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 3dvpA1 PHE 62 H -0.28 0.36 0.07 -0.55 8.34 7.93 3dvpA1 PHE 62 HA 0.03 0.11 0.52 -0.75 4.62 4.53 3dvpA1 PHE 62 HB2 0.02 0.10 0.07 -0.04 3.15 3.30 3dvpA1 PHE 62 HB3 0.03 0.04 -0.19 -0.04 3.06 2.90 3dvpA1 PHE 62 HD2 0.01 -0.01 -0.43 -0.04 7.28 6.81 3dvpA1 PHE 62 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 3dvpA1 PHE 62 HZ 0.13 0.01 -0.30 -0.04 7.32 7.11 3dvpA1 GLY 63 H 0.17 0.18 0.14 -0.55 8.43 8.37 3dvpA1 GLY 63 HA2 -0.05 0.21 0.75 -0.51 4.01 4.42 3dvpA1 GLY 63 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 3dvpA1 SER 64 H 0.02 0.26 0.12 -0.55 8.46 8.32 3dvpA1 SER 64 HA 0.09 0.11 0.38 -0.75 4.49 4.31 3dvpA1 SER 64 HB2 0.04 0.01 -0.00 -0.04 3.95 3.95 3dvpA1 SER 64 HB3 0.20 0.05 -0.35 -0.04 3.93 3.79 3dvpA1 TYR 65 H 0.08 0.25 0.02 -0.55 8.29 8.09 3dvpA1 TYR 65 HA -0.10 0.15 0.43 -0.75 4.56 4.28 3dvpA1 TYR 65 HB2 -0.05 0.01 0.00 -0.04 3.06 2.98 3dvpA1 TYR 65 HB3 -0.06 -0.01 0.16 -0.04 2.98 3.03 3dvpA1 TYR 65 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.02 3dvpA1 TYR 65 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 3dvpA1 VAL 66 H -0.55 0.21 0.00 -0.55 8.24 7.36 3dvpA1 VAL 66 HA -0.29 0.23 0.90 -0.75 4.13 4.21 3dvpA1 VAL 66 HB -0.95 0.07 -0.03 -0.04 2.12 1.17 3dvpA1 VAL 66 HG13 -0.33 -0.00 -0.28 -0.04 0.97 0.32 3dvpA1 VAL 66 HG23 -0.92 -0.01 -0.33 -0.04 0.95 -0.34 3dvpA1 THR 67 H -0.26 0.22 0.11 -0.55 8.28 7.80 3dvpA1 THR 67 HA -0.29 0.15 0.83 -0.75 4.39 4.33 3dvpA1 THR 67 HB -0.09 -0.01 0.09 -0.04 4.32 4.27 3dvpA1 THR 67 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.94 3dvpA1 HIS 68 H -0.43 0.21 0.12 -0.55 8.41 7.77 3dvpA1 HIS 68 HA 0.13 0.32 1.04 -0.75 4.63 5.37 3dvpA1 HIS 68 HB2 0.22 0.16 0.17 -0.04 3.26 3.77 3dvpA1 HIS 68 HB3 0.04 -0.10 -0.26 -0.04 3.20 2.84 3dvpA1 HIS 68 HD2 -0.55 0.01 -0.12 -0.04 6.97 6.26 3dvpA1 HIS 68 HE1 0.04 -0.18 -0.02 -0.04 7.75 7.55 3dvpA1 GLU 69 H 0.04 0.65 0.35 -0.55 8.60 9.09 3dvpA1 GLU 69 HA -0.06 -0.05 0.61 -0.75 4.29 4.03 3dvpA1 GLU 69 HB2 -0.13 -0.04 0.13 -0.04 2.09 2.01 3dvpA1 GLU 69 HB3 -0.16 0.05 0.14 -0.04 1.99 1.97 3dvpA1 GLU 69 HG2 -0.07 0.21 -0.14 -0.04 2.34 2.30 3dvpA1 GLU 69 HG3 -0.09 -0.09 0.07 -0.04 2.34 2.19 3dvpA1 THR 70 H -0.02 0.06 0.20 -0.55 8.28 7.98 3dvpA1 THR 70 HA 0.05 0.01 0.44 -0.75 4.39 4.14 3dvpA1 THR 70 HB -0.02 0.02 0.18 -0.04 4.32 4.46 3dvpA1 THR 70 HG23 0.05 0.00 0.05 -0.04 1.22 1.28 3dvpA1 ARG 71 H 0.24 0.09 0.18 -0.55 8.46 8.41 3dvpA1 ARG 71 HA 0.08 -0.11 0.07 -0.75 4.34 3.62 3dvpA1 ARG 71 HB2 0.11 0.32 -0.02 -0.04 1.90 2.26 3dvpA1 ARG 71 HB3 -0.11 -0.12 0.17 -0.04 1.80 1.70 3dvpA1 ARG 71 HG2 0.07 -0.05 -0.19 -0.04 1.67 1.46 3dvpA1 ARG 71 HG3 0.05 0.03 -0.08 -0.04 1.67 1.63 3dvpA1 ARG 71 HD2 0.04 -0.04 -0.10 -0.04 3.22 3.07 3dvpA1 ARG 71 HD3 0.04 0.03 -0.04 -0.04 3.22 3.20 3dvpA1 HIS 72 H 0.40 0.32 -0.26 -0.55 8.41 8.32 3dvpA1 HIS 72 HA 0.18 0.11 0.98 -0.75 4.63 5.15 3dvpA1 HIS 72 HB2 -0.08 0.05 0.12 -0.04 3.26 3.32 3dvpA1 HIS 72 HB3 -0.50 -0.06 0.10 -0.04 3.20 2.70 3dvpA1 HIS 72 HD2 0.23 0.01 -0.05 -0.04 6.97 7.12 3dvpA1 HIS 72 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 3dvpA1 PHE 73 H 0.16 0.48 -0.04 -0.55 8.34 8.39 3dvpA1 PHE 73 HA 0.12 0.26 0.82 -0.75 4.62 5.06 3dvpA1 PHE 73 HB2 -0.74 0.07 0.02 -0.04 3.15 2.47 3dvpA1 PHE 73 HB3 -0.95 -0.07 -0.10 -0.04 3.06 1.89 3dvpA1 PHE 73 HD2 -0.12 -0.05 -0.18 -0.04 7.28 6.89 3dvpA1 PHE 73 HE2 -0.02 -0.01 -0.25 -0.04 7.38 7.06 3dvpA1 PHE 73 HZ 0.00 0.01 -0.18 -0.04 7.32 7.11 3dvpA1 ILE 74 H -0.04 0.76 0.34 -0.55 8.25 8.77 3dvpA1 ILE 74 HA -0.40 0.10 0.65 -0.75 4.18 3.78 3dvpA1 ILE 74 HB -0.03 0.02 -0.08 -0.04 1.89 1.76 3dvpA1 ILE 74 HG12 0.22 -0.02 -0.19 -0.04 1.49 1.45 3dvpA1 ILE 74 HG13 -0.09 0.07 0.12 -0.04 1.21 1.27 3dvpA1 ILE 74 HG23 0.15 0.02 -0.06 -0.04 0.93 1.00 3dvpA1 ILE 74 HD13 -0.34 -0.01 -0.05 -0.04 0.88 0.43 3dvpA1 TYR 75 H -0.23 0.67 0.29 -0.55 8.29 8.47 3dvpA1 TYR 75 HA -0.02 0.33 0.85 -0.75 4.56 4.97 3dvpA1 TYR 75 HB2 -0.05 -0.02 0.04 -0.04 3.06 2.99 3dvpA1 TYR 75 HB3 -0.09 -0.08 0.19 -0.04 2.98 2.95 3dvpA1 TYR 75 HD2 0.05 -0.02 -0.05 -0.04 7.15 7.08 3dvpA1 TYR 75 HE2 -0.09 -0.01 -0.15 -0.04 6.85 6.57 3dvpA1 PHE 76 H -0.49 0.72 0.36 -0.55 8.34 8.37 3dvpA1 PHE 76 HA -0.29 0.06 1.09 -0.75 4.62 4.73 3dvpA1 PHE 76 HB2 -0.10 0.06 -0.07 -0.04 3.15 3.00 3dvpA1 PHE 76 HB3 -0.12 -0.05 -0.16 -0.04 3.06 2.69 3dvpA1 PHE 76 HD2 -0.10 -0.02 -0.32 -0.04 7.28 6.81 3dvpA1 PHE 76 HE2 -0.07 0.02 -0.20 -0.04 7.38 7.08 3dvpA1 PHE 76 HZ -0.07 0.08 -0.30 -0.04 7.32 6.99 3dvpA1 TYR 77 H 0.16 0.64 0.39 -0.55 8.29 8.94 3dvpA1 TYR 77 HA -0.18 0.33 1.04 -0.75 4.56 5.00 3dvpA1 TYR 77 HB2 -0.06 -0.00 0.23 -0.04 3.06 3.18 3dvpA1 TYR 77 HB3 -0.05 0.07 0.05 -0.04 2.98 3.01 3dvpA1 TYR 77 HD2 -0.13 0.10 -0.13 -0.04 7.15 6.95 3dvpA1 TYR 77 HE2 -0.07 0.01 -0.15 -0.04 6.85 6.60 3dvpA1 LEU 78 H -0.05 0.77 0.08 -0.55 8.37 8.62 3dvpA1 LEU 78 HA 0.11 0.16 0.65 -0.75 4.35 4.51 3dvpA1 LEU 78 HB2 0.16 -0.04 -0.27 -0.04 1.64 1.45 3dvpA1 LEU 78 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.65 3dvpA1 LEU 78 HG 0.06 0.01 -0.06 -0.04 1.64 1.60 3dvpA1 LEU 78 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.92 3dvpA1 LEU 78 HD23 0.13 0.00 -0.21 -0.04 0.89 0.76 3dvpA1 GLY 79 H 0.09 0.30 -0.08 -0.55 8.43 8.20 3dvpA1 GLY 79 HA2 0.05 0.08 0.30 -0.51 4.01 3.92 3dvpA1 GLY 79 HA3 0.05 0.07 0.69 -0.51 4.01 4.31 3dvpA1 GLN 80 H 0.05 0.16 0.13 -0.55 8.47 8.26 3dvpA1 GLN 80 HA 0.14 0.21 0.80 -0.75 4.36 4.76 3dvpA1 GLN 80 HB2 0.05 -0.02 0.12 -0.04 2.15 2.26 3dvpA1 GLN 80 HB3 0.07 -0.00 0.18 -0.04 2.02 2.23 3dvpA1 GLN 80 HG2 0.03 0.04 0.08 -0.04 2.40 2.51 3dvpA1 GLN 80 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.34 3dvpA1 GLN 80 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 3dvpA1 GLN 80 HE22 0.01 0.01 0.03 -0.04 7.69 7.71 3dvpA1 VAL 81 H 0.06 0.13 -0.50 -0.55 8.24 7.38 3dvpA1 VAL 81 HA -0.01 0.19 0.78 -0.75 4.13 4.34 3dvpA1 VAL 81 HB -0.06 0.06 -0.05 -0.04 2.12 2.04 3dvpA1 VAL 81 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 3dvpA1 VAL 81 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.82 3dvpA1 ALA 82 H -0.17 0.60 0.28 -0.55 8.40 8.56 3dvpA1 ALA 82 HA -1.09 0.26 0.84 -0.75 4.34 3.60 3dvpA1 ALA 82 HB3 -0.76 -0.00 0.04 -0.04 1.41 0.65 3dvpA1 ILE 83 H -0.74 0.96 0.42 -0.55 8.25 8.35 3dvpA1 ILE 83 HA -0.12 0.34 1.19 -0.75 4.18 4.83 3dvpA1 ILE 83 HB -1.53 -0.04 0.05 -0.04 1.89 0.33 3dvpA1 ILE 83 HG12 -0.29 -0.01 -0.13 -0.04 1.49 1.02 3dvpA1 ILE 83 HG13 -0.23 0.02 -0.14 -0.04 1.21 0.83 3dvpA1 ILE 83 HG23 -0.23 -0.01 -0.25 -0.04 0.93 0.39 3dvpA1 ILE 83 HD13 -0.36 -0.01 -0.34 -0.04 0.88 0.13 3dvpA1 LEU 84 H 0.13 0.65 0.31 -0.55 8.37 8.91 3dvpA1 LEU 84 HA 0.29 0.24 1.03 -0.75 4.35 5.16 3dvpA1 LEU 84 HB2 0.50 0.00 0.00 -0.04 1.64 2.10 3dvpA1 LEU 84 HB3 0.28 -0.07 0.15 -0.04 1.64 1.96 3dvpA1 LEU 84 HG 0.54 0.03 -0.33 -0.04 1.64 1.83 3dvpA1 LEU 84 HD13 0.35 0.04 -0.06 -0.04 0.93 1.23 3dvpA1 LEU 84 HD23 0.16 -0.02 -0.16 -0.04 0.89 0.84 3dvpA1 LEU 85 H 0.25 0.73 0.29 -0.55 8.37 9.09 3dvpA1 LEU 85 HA 0.17 0.38 1.02 -0.75 4.35 5.17 3dvpA1 LEU 85 HB2 -0.03 -0.03 -0.16 -0.04 1.64 1.38 3dvpA1 LEU 85 HB3 0.07 -0.05 0.04 -0.04 1.64 1.66 3dvpA1 LEU 85 HG -0.04 0.02 -0.24 -0.04 1.64 1.35 3dvpA1 LEU 85 HD13 -0.21 0.03 -0.13 -0.04 0.93 0.57 3dvpA1 LEU 85 HD23 -1.58 -0.01 -0.13 -0.04 0.89 -0.87 3dvpA1 PHE 86 H 0.15 0.50 0.38 -0.55 8.34 8.82 3dvpA1 PHE 86 HA 0.26 0.27 0.80 -0.75 4.62 5.19 3dvpA1 PHE 86 HB2 0.19 0.07 0.14 -0.04 3.15 3.51 3dvpA1 PHE 86 HB3 0.32 -0.07 -0.18 -0.04 3.06 3.09 3dvpA1 PHE 86 HD2 0.16 0.04 -0.33 -0.04 7.28 7.11 3dvpA1 PHE 86 HE2 -0.03 0.02 -0.15 -0.04 7.38 7.18 3dvpA1 PHE 86 HZ -0.21 -0.01 -0.11 -0.04 7.32 6.95 3dvpA1 LYS 87 H 0.03 0.45 0.34 -0.55 8.42 8.69 3dvpA1 LYS 87 HA -0.51 0.25 1.18 -0.75 4.32 4.49 3dvpA1 LYS 87 HB2 -2.18 -0.05 -0.09 -0.04 1.87 -0.50 3dvpA1 LYS 87 HB3 -0.61 -0.09 0.19 -0.04 1.79 1.24 3dvpA1 LYS 87 HG2 -0.49 -0.08 -0.14 -0.04 1.46 0.71 3dvpA1 LYS 87 HG3 -1.07 0.07 -0.38 -0.04 1.46 0.04 3dvpA1 LYS 87 HD2 -0.75 0.16 -0.23 -0.04 1.69 0.83 3dvpA1 LYS 87 HD3 -0.86 -0.12 -0.08 -0.04 1.68 0.58 3dvpA1 LYS 87 HE2 -0.40 -0.14 -0.06 -0.04 2.99 2.35 3dvpA1 LYS 87 HE3 -0.30 -0.03 -0.08 -0.04 2.99 2.54 3dvpA1 SER 88 H 0.01 0.53 0.26 -0.55 8.46 8.72 3dvpA1 SER 88 HA 0.02 -0.04 0.51 -0.75 4.49 4.23 3dvpA1 SER 88 HB2 0.29 0.28 0.16 -0.04 3.95 4.64 3dvpA1 SER 88 HB3 0.22 -0.05 0.08 -0.04 3.93 4.15 3dvpA1 GLY 89 H -0.01 0.08 0.04 -0.55 8.43 7.99 3dvpA1 GLY 89 HA2 0.00 0.05 0.20 -0.51 4.01 3.74 3dvpA1 GLY 89 HA3 0.04 0.15 0.43 -0.51 4.01 4.13