============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 4.801 1.861 11.228 -99.200 -91.000 PHE 9 1.000 2.768 7.808 2.640 -99.200 -91.000 PHE 19 1.000 -4.925 1.754 3.324 -99.200 -91.000 TRP 36 1.040 6.786 5.915 -3.571 -99.200 -91.000 TRP6 36 1.020 8.434 7.593 -3.371 -99.200 -91.000 TYR 37 0.840 2.891 -0.485 -1.822 -99.200 -91.000 TYR 52 0.840 5.940 4.903 6.190 -99.200 -91.000 HIS 58 0.900 0.926 -20.765 3.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2azvA4 MET 1 HA 0.01 -0.04 0.19 -0.75 4.52 3.92 2azvA4 MET 1 HB2 0.02 -0.02 0.08 -0.04 2.15 2.18 2azvA4 MET 1 HB3 0.03 0.22 0.27 -0.04 2.03 2.51 2azvA4 MET 1 HG2 0.04 -0.04 -0.09 -0.04 2.63 2.49 2azvA4 MET 1 HG3 0.02 0.02 -0.03 -0.04 2.56 2.52 2azvA4 MET 1 HE3 0.01 0.02 -0.00 -0.04 2.10 2.08 2azvA4 GLU 2 H 0.02 0.12 0.15 -0.55 8.60 8.34 2azvA4 GLU 2 HA 0.03 0.18 1.15 -0.75 4.29 4.91 2azvA4 GLU 2 HB2 0.02 0.01 -0.02 -0.04 2.09 2.07 2azvA4 GLU 2 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 2azvA4 GLU 2 HG2 0.05 0.14 -0.15 -0.04 2.34 2.34 2azvA4 GLU 2 HG3 0.04 0.00 -0.08 -0.04 2.34 2.27 2azvA4 ALA 3 H 0.06 0.62 0.33 -0.55 8.40 8.87 2azvA4 ALA 3 HA 0.04 0.16 0.92 -0.75 4.34 4.71 2azvA4 ALA 3 HB3 0.05 -0.04 -0.10 -0.04 1.41 1.28 2azvA4 ILE 4 H 0.07 0.52 0.34 -0.55 8.25 8.63 2azvA4 ILE 4 HA 0.17 0.25 1.05 -0.75 4.18 4.90 2azvA4 ILE 4 HB 0.06 -0.02 -0.16 -0.04 1.89 1.73 2azvA4 ILE 4 HG12 0.01 -0.03 -0.27 -0.04 1.49 1.16 2azvA4 ILE 4 HG13 0.05 0.26 -0.15 -0.04 1.21 1.33 2azvA4 ILE 4 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2azvA4 ILE 4 HD13 0.02 0.10 -0.12 -0.04 0.88 0.83 2azvA4 ALA 5 H 0.16 0.65 0.14 -0.55 8.40 8.80 2azvA4 ALA 5 HA 0.16 0.10 0.53 -0.75 4.34 4.37 2azvA4 ALA 5 HB3 0.06 -0.04 -0.13 -0.04 1.41 1.25 2azvA4 LYS 6 H 0.04 0.47 0.30 -0.55 8.42 8.68 2azvA4 LYS 6 HA -0.16 0.09 0.67 -0.75 4.32 4.17 2azvA4 LYS 6 HB2 -0.04 0.05 -0.06 -0.04 1.87 1.78 2azvA4 LYS 6 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.71 2azvA4 LYS 6 HG2 -0.07 0.02 -0.03 -0.04 1.46 1.34 2azvA4 LYS 6 HG3 -0.48 -0.04 0.03 -0.04 1.46 0.92 2azvA4 LYS 6 HD2 -0.12 -0.04 0.02 -0.04 1.69 1.51 2azvA4 LYS 6 HD3 -0.15 0.00 0.08 -0.04 1.68 1.57 2azvA4 LYS 6 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2azvA4 LYS 6 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.82 2azvA4 HIS 7 H 0.01 0.24 0.12 -0.55 8.41 8.24 2azvA4 HIS 7 HA -0.06 0.12 0.68 -0.75 4.63 4.62 2azvA4 HIS 7 HB2 -0.44 0.05 0.05 -0.04 3.26 2.88 2azvA4 HIS 7 HB3 -0.17 -0.07 0.20 -0.04 3.20 3.12 2azvA4 HIS 7 HD2 -0.10 -0.04 0.05 -0.04 6.97 6.84 2azvA4 HIS 7 HE1 -0.11 0.02 -0.04 -0.04 7.75 7.57 2azvA4 ASP 8 H 0.12 0.13 0.18 -0.55 8.40 8.28 2azvA4 ASP 8 HA 0.12 0.07 0.88 -0.75 4.63 4.94 2azvA4 ASP 8 HB2 0.08 -0.01 0.18 -0.04 2.71 2.93 2azvA4 ASP 8 HB3 0.10 0.03 -0.01 -0.04 2.70 2.78 2azvA4 PHE 9 H 0.25 0.67 0.39 -0.55 8.34 9.11 2azvA4 PHE 9 HA 0.19 0.12 0.86 -0.75 4.62 5.04 2azvA4 PHE 9 HB2 0.33 0.04 -0.19 -0.04 3.15 3.30 2azvA4 PHE 9 HB3 0.21 -0.09 0.17 -0.04 3.06 3.31 2azvA4 PHE 9 HD2 0.14 0.09 0.07 -0.04 7.28 7.54 2azvA4 PHE 9 HE2 -0.01 0.04 0.02 -0.04 7.38 7.39 2azvA4 PHE 9 HZ 0.10 -0.07 -0.04 -0.04 7.32 7.27 2azvA4 SER 10 H -0.23 0.22 0.07 -0.55 8.46 7.97 2azvA4 SER 10 HA -0.09 0.06 1.03 -0.75 4.49 4.74 2azvA4 SER 10 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 2azvA4 SER 10 HB3 -0.07 0.13 -0.03 -0.04 3.93 3.92 2azvA4 ALA 11 H -0.12 0.09 0.05 -0.55 8.40 7.87 2azvA4 ALA 11 HA -0.23 -0.02 0.20 -0.75 4.34 3.53 2azvA4 ALA 11 HB3 -0.02 0.04 -0.30 -0.04 1.41 1.09 2azvA4 THR 12 H -0.07 -0.02 0.13 -0.55 8.28 7.77 2azvA4 THR 12 HA -0.04 0.24 0.90 -0.75 4.39 4.74 2azvA4 THR 12 HB -0.05 0.10 0.02 -0.04 4.32 4.34 2azvA4 THR 12 HG23 0.00 -0.09 0.10 -0.04 1.22 1.18 2azvA4 ALA 13 H -0.02 -0.03 0.15 -0.55 8.40 7.95 2azvA4 ALA 13 HA -0.02 0.18 0.55 -0.75 4.34 4.30 2azvA4 ALA 13 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.43 2azvA4 ASP 14 H -0.03 0.15 0.17 -0.55 8.40 8.14 2azvA4 ASP 14 HA -0.02 0.18 0.45 -0.75 4.63 4.49 2azvA4 ASP 14 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.79 2azvA4 ASP 14 HB3 -0.03 0.00 -0.02 -0.04 2.70 2.62 2azvA4 ASP 15 H -0.04 -0.02 -0.16 -0.55 8.40 7.64 2azvA4 ASP 15 HA -0.04 0.28 0.77 -0.75 4.63 4.88 2azvA4 ASP 15 HB2 -0.08 0.02 0.17 -0.04 2.71 2.77 2azvA4 ASP 15 HB3 -0.05 0.03 0.05 -0.04 2.70 2.68 2azvA4 GLU 16 H -0.03 0.19 -0.60 -0.55 8.60 7.61 2azvA4 GLU 16 HA -0.02 0.07 0.75 -0.75 4.29 4.34 2azvA4 GLU 16 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 2azvA4 GLU 16 HB3 0.04 0.03 -0.05 -0.04 1.99 1.96 2azvA4 GLU 16 HG2 0.11 -0.05 0.02 -0.04 2.34 2.38 2azvA4 GLU 16 HG3 0.09 0.09 0.03 -0.04 2.34 2.52 2azvA4 LEU 17 H 0.14 0.39 0.15 -0.55 8.37 8.49 2azvA4 LEU 17 HA 0.05 0.18 0.87 -0.75 4.35 4.69 2azvA4 LEU 17 HB2 -0.00 -0.27 -0.39 -0.04 1.64 0.94 2azvA4 LEU 17 HB3 0.05 0.11 -0.28 -0.04 1.64 1.48 2azvA4 LEU 17 HG 0.03 0.09 -0.12 -0.04 1.64 1.60 2azvA4 LEU 17 HD13 -0.01 -0.00 -0.38 -0.04 0.93 0.50 2azvA4 LEU 17 HD23 -0.12 0.05 -0.20 -0.04 0.89 0.59 2azvA4 SER 18 H 0.09 0.18 0.12 -0.55 8.46 8.30 2azvA4 SER 18 HA 0.21 0.19 0.85 -0.75 4.49 4.98 2azvA4 SER 18 HB2 0.06 0.21 0.29 -0.04 3.95 4.48 2azvA4 SER 18 HB3 -0.00 -0.43 0.16 -0.04 3.93 3.62 2azvA4 PHE 19 H 0.34 0.76 0.39 -0.55 8.34 9.28 2azvA4 PHE 19 HA 0.09 0.05 0.53 -0.75 4.62 4.53 2azvA4 PHE 19 HB2 0.14 0.07 -0.49 -0.04 3.15 2.82 2azvA4 PHE 19 HB3 0.17 0.00 -0.15 -0.04 3.06 3.04 2azvA4 PHE 19 HD2 0.09 0.04 -0.01 -0.04 7.28 7.36 2azvA4 PHE 19 HE2 0.05 -0.03 -0.20 -0.04 7.38 7.16 2azvA4 PHE 19 HZ 0.04 0.02 -0.49 -0.04 7.32 6.85 2azvA4 ARG 20 H -0.73 0.17 0.19 -0.55 8.46 7.54 2azvA4 ARG 20 HA -0.02 0.06 1.12 -0.75 4.34 4.75 2azvA4 ARG 20 HB2 -0.22 0.02 0.10 -0.04 1.90 1.76 2azvA4 ARG 20 HB3 -0.10 0.01 0.05 -0.04 1.80 1.72 2azvA4 ARG 20 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2azvA4 ARG 20 HG3 -0.01 -0.01 -0.31 -0.04 1.67 1.30 2azvA4 ARG 20 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2azvA4 ARG 20 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 2azvA4 LYS 21 H -0.05 -0.01 -0.06 -0.55 8.42 7.75 2azvA4 LYS 21 HA -0.06 0.10 -0.00 -0.75 4.32 3.61 2azvA4 LYS 21 HB2 -0.10 0.10 -0.08 -0.04 1.87 1.75 2azvA4 LYS 21 HB3 -0.06 -0.12 -0.34 -0.04 1.79 1.24 2azvA4 LYS 21 HG2 -0.04 -0.08 -0.07 -0.04 1.46 1.23 2azvA4 LYS 21 HG3 -0.07 -0.00 -0.30 -0.04 1.46 1.05 2azvA4 LYS 21 HD2 -0.07 0.03 -0.03 -0.04 1.69 1.58 2azvA4 LYS 21 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 2azvA4 LYS 21 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 2azvA4 LYS 21 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2azvA4 GLY 22 H -0.07 0.31 0.15 -0.55 8.43 8.27 2azvA4 GLY 22 HA2 -0.04 0.01 0.40 -0.51 4.01 3.87 2azvA4 GLY 22 HA3 -0.06 -0.03 0.26 -0.51 4.01 3.67 2azvA4 GLN 23 H -0.19 1.24 -0.24 -0.55 8.47 8.72 2azvA4 GLN 23 HA -0.04 0.02 0.59 -0.75 4.36 4.17 2azvA4 GLN 23 HB2 -0.99 0.32 0.23 -0.04 2.15 1.67 2azvA4 GLN 23 HB3 -0.28 -0.08 0.06 -0.04 2.02 1.68 2azvA4 GLN 23 HG2 -0.30 0.09 0.08 -0.04 2.40 2.23 2azvA4 GLN 23 HG3 -0.31 -0.09 0.08 -0.04 2.39 2.03 2azvA4 GLN 23 HE21 -0.09 0.02 -0.05 -0.04 6.97 6.81 2azvA4 GLN 23 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 2azvA4 ILE 24 H 0.19 0.11 0.20 -0.55 8.25 8.20 2azvA4 ILE 24 HA 0.21 0.32 1.17 -0.75 4.18 5.13 2azvA4 ILE 24 HB 0.10 0.03 0.06 -0.04 1.89 2.03 2azvA4 ILE 24 HG12 0.09 -0.01 0.17 -0.04 1.49 1.70 2azvA4 ILE 24 HG13 0.14 -0.05 0.29 -0.04 1.21 1.55 2azvA4 ILE 24 HG23 0.07 0.02 -0.04 -0.04 0.93 0.93 2azvA4 ILE 24 HD13 0.06 -0.01 0.04 -0.04 0.88 0.93 2azvA4 LEU 25 H 0.24 0.29 0.07 -0.55 8.37 8.42 2azvA4 LEU 25 HA -0.28 0.14 0.84 -0.75 4.35 4.30 2azvA4 LEU 25 HB2 -1.20 -0.01 -0.12 -0.04 1.64 0.28 2azvA4 LEU 25 HB3 -0.00 -0.05 -0.09 -0.04 1.64 1.46 2azvA4 LEU 25 HG -0.12 0.03 -0.48 -0.04 1.64 1.02 2azvA4 LEU 25 HD13 -0.51 0.03 -0.29 -0.04 0.93 0.13 2azvA4 LEU 25 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.54 2azvA4 LYS 26 H -0.11 0.52 0.36 -0.55 8.42 8.64 2azvA4 LYS 26 HA 0.01 0.14 0.88 -0.75 4.32 4.60 2azvA4 LYS 26 HB2 -0.02 0.02 0.20 -0.04 1.87 2.02 2azvA4 LYS 26 HB3 -0.01 -0.04 -0.06 -0.04 1.79 1.63 2azvA4 LYS 26 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2azvA4 LYS 26 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 2azvA4 LYS 26 HD2 0.01 0.14 -0.10 -0.04 1.69 1.69 2azvA4 LYS 26 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2azvA4 LYS 26 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2azvA4 LYS 26 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2azvA4 ILE 27 H 0.04 0.71 0.38 -0.55 8.25 8.84 2azvA4 ILE 27 HA 0.05 0.11 0.88 -0.75 4.18 4.46 2azvA4 ILE 27 HB 0.08 0.07 0.06 -0.04 1.89 2.06 2azvA4 ILE 27 HG12 0.54 -0.00 -0.21 -0.04 1.49 1.78 2azvA4 ILE 27 HG13 0.22 -0.08 -0.39 -0.04 1.21 0.92 2azvA4 ILE 27 HG23 0.16 -0.11 -0.12 -0.04 0.93 0.82 2azvA4 ILE 27 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.68 2azvA4 LEU 28 H 0.02 0.48 0.25 -0.55 8.37 8.58 2azvA4 LEU 28 HA 0.01 0.20 0.80 -0.75 4.35 4.61 2azvA4 LEU 28 HB2 0.00 -0.02 0.18 -0.04 1.64 1.76 2azvA4 LEU 28 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 2azvA4 LEU 28 HG -0.01 -0.03 -0.09 -0.04 1.64 1.46 2azvA4 LEU 28 HD13 -0.03 -0.01 -0.26 -0.04 0.93 0.59 2azvA4 LEU 28 HD23 -0.00 0.09 -0.15 -0.04 0.89 0.78 2azvA4 ASN 29 H 0.05 0.16 -0.41 -0.55 8.53 7.78 2azvA4 ASN 29 HA 0.03 0.01 0.34 -0.75 4.76 4.38 2azvA4 ASN 29 HB2 0.02 0.53 0.66 -0.04 2.88 4.06 2azvA4 ASN 29 HB3 0.04 -0.12 -0.04 -0.04 2.79 2.63 2azvA4 ASN 29 HD21 0.02 0.11 0.09 -0.04 7.03 7.20 2azvA4 ASN 29 HD22 0.02 -0.02 0.03 -0.04 7.74 7.72 2azvA4 MET 30 H 0.03 0.28 0.16 -0.55 8.47 8.39 2azvA4 MET 30 HA 0.05 0.13 0.76 -0.75 4.52 4.71 2azvA4 MET 30 HB2 0.03 0.06 -0.14 -0.04 2.15 2.06 2azvA4 MET 30 HB3 0.02 0.01 0.04 -0.04 2.03 2.06 2azvA4 MET 30 HG2 -0.01 0.02 -0.07 -0.04 2.63 2.53 2azvA4 MET 30 HG3 0.00 0.00 -0.01 -0.04 2.56 2.51 2azvA4 MET 30 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 2azvA4 GLU 31 H 0.03 0.29 0.07 -0.55 8.60 8.44 2azvA4 GLU 31 HA 0.01 0.06 0.30 -0.75 4.29 3.90 2azvA4 GLU 31 HB2 0.02 0.41 0.75 -0.04 2.09 3.23 2azvA4 GLU 31 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.91 2azvA4 GLU 31 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 2azvA4 GLU 31 HG3 0.01 0.06 -0.10 -0.04 2.34 2.27 2azvA4 ASP 32 H 0.03 0.12 -0.40 -0.55 8.40 7.60 2azvA4 ASP 32 HA 0.02 0.09 0.40 -0.75 4.63 4.39 2azvA4 ASP 32 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 2azvA4 ASP 32 HB3 0.04 -0.06 0.04 -0.04 2.70 2.68 2azvA4 ASP 33 H 0.06 0.04 -0.11 -0.55 8.40 7.85 2azvA4 ASP 33 HA 0.07 0.11 0.80 -0.75 4.63 4.86 2azvA4 ASP 33 HB2 0.16 0.58 0.14 -0.04 2.71 3.55 2azvA4 ASP 33 HB3 0.14 -0.13 0.08 -0.04 2.70 2.75 2azvA4 SER 34 H 0.07 0.08 0.13 -0.55 8.46 8.20 2azvA4 SER 34 HA 0.03 0.20 0.63 -0.75 4.49 4.59 2azvA4 SER 34 HB2 0.02 0.09 0.06 -0.04 3.95 4.08 2azvA4 SER 34 HB3 0.04 -0.13 0.19 -0.04 3.93 3.99 2azvA4 ASN 35 H 0.06 0.07 0.12 -0.55 8.53 8.23 2azvA4 ASN 35 HA -0.06 0.15 0.58 -0.75 4.76 4.67 2azvA4 ASN 35 HB2 -0.07 0.05 0.09 -0.04 2.88 2.90 2azvA4 ASN 35 HB3 0.02 -0.02 0.15 -0.04 2.79 2.89 2azvA4 ASN 35 HD21 0.18 -0.03 -0.10 -0.04 7.03 7.03 2azvA4 ASN 35 HD22 -0.79 -0.00 -0.13 -0.04 7.74 6.77 2azvA4 TRP 36 H 0.24 0.02 -0.11 -0.55 7.97 7.57 2azvA4 TRP 36 HA 0.08 0.22 0.97 -0.75 4.62 5.14 2azvA4 TRP 36 HB2 0.01 -0.07 0.02 -0.04 3.23 3.15 2azvA4 TRP 36 HB3 0.01 0.03 -0.11 -0.04 3.23 3.12 2azvA4 TRP 36 HD1 -0.04 0.03 -0.07 -0.04 7.22 7.11 2azvA4 TRP 36 HE1 0.02 0.03 -0.25 -0.04 10.20 9.95 2azvA4 TRP 36 HE3 0.00 -0.04 -0.06 -0.04 7.59 7.45 2azvA4 TRP 36 HZ2 0.06 0.00 -0.06 -0.04 7.44 7.40 2azvA4 TRP 36 HZ3 0.00 0.01 -0.04 -0.04 7.13 7.06 2azvA4 TRP 36 HH2 0.01 0.01 -0.04 -0.04 7.19 7.14 2azvA4 TYR 37 H 0.47 0.50 0.25 -0.55 8.29 8.95 2azvA4 TYR 37 HA 0.09 0.14 0.88 -0.75 4.56 4.92 2azvA4 TYR 37 HB2 0.04 0.09 0.05 -0.04 3.06 3.20 2azvA4 TYR 37 HB3 0.04 0.05 -0.23 -0.04 2.98 2.80 2azvA4 TYR 37 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 2azvA4 TYR 37 HE2 -0.03 -0.01 -0.60 -0.04 6.85 6.17 2azvA4 ARG 38 H 0.09 0.20 0.10 -0.55 8.46 8.29 2azvA4 ARG 38 HA -0.13 0.16 0.68 -0.75 4.34 4.29 2azvA4 ARG 38 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 2azvA4 ARG 38 HB3 -0.04 0.05 -0.12 -0.04 1.80 1.65 2azvA4 ARG 38 HG2 -0.05 -0.00 -0.19 -0.04 1.67 1.39 2azvA4 ARG 38 HG3 0.00 -0.05 -0.14 -0.04 1.67 1.45 2azvA4 ARG 38 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 2azvA4 ARG 38 HD3 -0.03 0.04 -0.09 -0.04 3.22 3.09 2azvA4 ALA 39 H -0.19 0.54 0.24 -0.55 8.40 8.45 2azvA4 ALA 39 HA -0.06 0.05 1.01 -0.75 4.34 4.58 2azvA4 ALA 39 HB3 -0.20 0.01 -0.33 -0.04 1.41 0.85 2azvA4 GLU 40 H -0.09 0.95 0.42 -0.55 8.60 9.34 2azvA4 GLU 40 HA -0.08 0.53 1.17 -0.75 4.29 5.16 2azvA4 GLU 40 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 2azvA4 GLU 40 HB3 -0.04 -0.15 -0.15 -0.04 1.99 1.62 2azvA4 GLU 40 HG2 -0.04 0.06 -0.69 -0.04 2.34 1.63 2azvA4 GLU 40 HG3 -0.03 -0.03 -0.26 -0.04 2.34 1.97 2azvA4 LEU 41 H -0.07 0.79 0.37 -0.55 8.37 8.92 2azvA4 LEU 41 HA -0.08 0.10 0.90 -0.75 4.35 4.51 2azvA4 LEU 41 HB2 -0.10 0.00 0.13 -0.04 1.64 1.62 2azvA4 LEU 41 HB3 -0.41 0.03 -0.17 -0.04 1.64 1.04 2azvA4 LEU 41 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 2azvA4 LEU 41 HD13 0.37 0.12 0.06 -0.04 0.93 1.44 2azvA4 LEU 41 HD23 -0.02 0.05 -0.01 -0.04 0.89 0.87 2azvA4 ASP 42 H 0.04 0.22 0.19 -0.55 8.40 8.29 2azvA4 ASP 42 HA 0.04 0.05 0.36 -0.75 4.63 4.32 2azvA4 ASP 42 HB2 0.05 0.14 -0.17 -0.04 2.71 2.69 2azvA4 ASP 42 HB3 0.04 0.02 0.21 -0.04 2.70 2.93 2azvA4 GLY 43 H -0.00 -0.01 -0.48 -0.55 8.43 7.39 2azvA4 GLY 43 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.70 2azvA4 GLY 43 HA3 0.00 0.15 0.62 -0.51 4.01 4.28 2azvA4 LYS 44 H -0.01 0.31 -0.13 -0.55 8.42 8.03 2azvA4 LYS 44 HA -0.01 0.18 0.98 -0.75 4.32 4.71 2azvA4 LYS 44 HB2 0.00 0.19 0.16 -0.04 1.87 2.18 2azvA4 LYS 44 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 2azvA4 LYS 44 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 2azvA4 LYS 44 HG3 0.01 0.05 -0.21 -0.04 1.46 1.26 2azvA4 LYS 44 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2azvA4 LYS 44 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2azvA4 LYS 44 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 2azvA4 LYS 44 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2azvA4 GLU 45 H -0.02 0.19 0.17 -0.55 8.60 8.40 2azvA4 GLU 45 HA -0.05 0.40 1.16 -0.75 4.29 5.04 2azvA4 GLU 45 HB2 -0.04 0.00 -0.06 -0.04 2.09 1.95 2azvA4 GLU 45 HB3 -0.03 -0.04 -0.11 -0.04 1.99 1.77 2azvA4 GLU 45 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 2azvA4 GLU 45 HG3 -0.03 -0.01 0.18 -0.04 2.34 2.44 2azvA4 GLY 46 H -0.07 0.71 0.37 -0.55 8.43 8.89 2azvA4 GLY 46 HA2 -0.05 0.07 0.42 -0.51 4.01 3.94 2azvA4 GLY 46 HA3 -0.03 0.08 0.04 -0.51 4.01 3.60 2azvA4 LEU 47 H -0.06 0.21 0.18 -0.55 8.37 8.15 2azvA4 LEU 47 HA -0.08 0.30 0.52 -0.75 4.35 4.34 2azvA4 LEU 47 HB2 0.04 -0.03 0.00 -0.04 1.64 1.61 2azvA4 LEU 47 HB3 -0.17 0.00 0.06 -0.04 1.64 1.49 2azvA4 LEU 47 HG 0.18 0.01 -0.28 -0.04 1.64 1.51 2azvA4 LEU 47 HD13 -1.37 -0.01 -0.06 -0.04 0.93 -0.55 2azvA4 LEU 47 HD23 -0.05 0.00 0.15 -0.04 0.89 0.95 2azvA4 ILE 48 H -0.02 0.47 0.35 -0.55 8.25 8.50 2azvA4 ILE 48 HA 0.05 0.18 0.69 -0.75 4.18 4.35 2azvA4 ILE 48 HB -0.77 -0.04 -0.15 -0.04 1.89 0.89 2azvA4 ILE 48 HG12 -0.22 0.01 -0.65 -0.04 1.49 0.59 2azvA4 ILE 48 HG13 -0.20 -0.05 -0.29 -0.04 1.21 0.62 2azvA4 ILE 48 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 2azvA4 ILE 48 HD13 0.17 0.05 -0.23 -0.04 0.88 0.83 2azvA4 PRO 49 HA -0.58 0.11 0.62 -0.51 4.44 4.08 2azvA4 PRO 49 HB2 -0.67 -0.05 0.04 -0.04 2.28 1.57 2azvA4 PRO 49 HB3 -0.83 0.04 0.09 -0.04 2.02 1.29 2azvA4 PRO 49 HG2 -0.86 0.01 0.09 -0.04 2.03 1.23 2azvA4 PRO 49 HG3 -1.84 0.07 0.05 -0.04 2.03 0.27 2azvA4 PRO 49 HD2 -0.84 0.15 0.12 -0.04 3.68 3.07 2azvA4 PRO 49 HD3 -1.37 0.14 0.12 -0.04 3.65 2.51 2azvA4 SER 50 H -0.14 0.54 0.37 -0.55 8.46 8.69 2azvA4 SER 50 HA -0.34 0.05 0.28 -0.75 4.49 3.72 2azvA4 SER 50 HB2 -0.06 0.05 -0.05 -0.04 3.95 3.84 2azvA4 SER 50 HB3 -0.12 -0.04 0.15 -0.04 3.93 3.88 2azvA4 ASN 51 H -0.11 0.07 -0.21 -0.55 8.53 7.74 2azvA4 ASN 51 HA -0.02 0.18 0.47 -0.75 4.76 4.64 2azvA4 ASN 51 HB2 0.01 0.03 0.13 -0.04 2.88 3.01 2azvA4 ASN 51 HB3 -0.04 -0.02 0.08 -0.04 2.79 2.77 2azvA4 ASN 51 HD21 0.17 -0.02 -0.07 -0.04 7.03 7.07 2azvA4 ASN 51 HD22 0.07 0.02 -0.04 -0.04 7.74 7.75 2azvA4 TYR 52 H 0.10 0.41 -0.58 -0.55 8.29 7.67 2azvA4 TYR 52 HA 0.04 0.11 0.67 -0.75 4.56 4.63 2azvA4 TYR 52 HB2 -0.18 0.22 0.09 -0.04 3.06 3.15 2azvA4 TYR 52 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.88 2azvA4 TYR 52 HD2 -0.06 -0.04 -0.30 -0.04 7.15 6.71 2azvA4 TYR 52 HE2 0.07 0.04 -0.01 -0.04 6.85 6.91 2azvA4 ILE 53 H 0.04 0.33 -0.27 -0.55 8.25 7.81 2azvA4 ILE 53 HA 0.10 0.14 0.90 -0.75 4.18 4.57 2azvA4 ILE 53 HB 0.15 -0.00 -0.23 -0.04 1.89 1.76 2azvA4 ILE 53 HG12 0.24 0.03 -0.23 -0.04 1.49 1.49 2azvA4 ILE 53 HG13 0.33 -0.03 -0.26 -0.04 1.21 1.21 2azvA4 ILE 53 HG23 -0.22 -0.00 -0.26 -0.04 0.93 0.41 2azvA4 ILE 53 HD13 0.14 -0.03 -0.20 -0.04 0.88 0.75 2azvA4 GLU 54 H 0.03 0.26 0.22 -0.55 8.60 8.57 2azvA4 GLU 54 HA -0.03 0.11 0.72 -0.75 4.29 4.34 2azvA4 GLU 54 HB2 -0.01 0.03 0.09 -0.04 2.09 2.15 2azvA4 GLU 54 HB3 -0.00 0.02 -0.25 -0.04 1.99 1.72 2azvA4 GLU 54 HG2 0.00 0.06 -0.05 -0.04 2.34 2.31 2azvA4 GLU 54 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.08 2azvA4 MET 55 H -0.03 0.15 0.15 -0.55 8.47 8.20 2azvA4 MET 55 HA 0.00 0.17 0.87 -0.75 4.52 4.81 2azvA4 MET 55 HB2 -0.01 0.10 -0.05 -0.04 2.15 2.15 2azvA4 MET 55 HB3 -0.01 0.02 0.04 -0.04 2.03 2.04 2azvA4 MET 55 HG2 -0.06 -0.07 0.02 -0.04 2.63 2.48 2azvA4 MET 55 HG3 -0.04 0.02 -0.04 -0.04 2.56 2.46 2azvA4 MET 55 HE3 -0.26 0.01 -0.14 -0.04 2.10 1.67 2azvA4 LYS 56 H 0.01 0.20 0.11 -0.55 8.42 8.19 2azvA4 LYS 56 HA 0.02 0.25 0.84 -0.75 4.32 4.67 2azvA4 LYS 56 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2azvA4 LYS 56 HB3 0.03 -0.26 0.22 -0.04 1.79 1.73 2azvA4 LYS 56 HG2 0.02 0.06 -0.21 -0.04 1.46 1.28 2azvA4 LYS 56 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 2azvA4 LYS 56 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2azvA4 LYS 56 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 2azvA4 LYS 56 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2azvA4 LYS 56 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2azvA4 ASN 57 H 0.03 0.07 0.11 -0.55 8.53 8.19 2azvA4 ASN 57 HA 0.01 -0.05 0.38 -0.75 4.76 4.36 2azvA4 ASN 57 HB2 0.00 -0.06 -0.04 -0.04 2.88 2.75 2azvA4 ASN 57 HB3 0.01 0.17 0.07 -0.04 2.79 3.01 2azvA4 ASN 57 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 2azvA4 ASN 57 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.66 2azvA4 HIS 58 H 0.15 0.00 0.01 -0.55 8.41 8.03 2azvA4 HIS 58 HA -0.00 -0.03 0.28 -0.75 4.63 4.13 2azvA4 HIS 58 HB2 -0.00 0.13 -0.37 -0.04 3.26 2.98 2azvA4 HIS 58 HB3 -0.00 -0.31 0.27 -0.04 3.20 3.12 2azvA4 HIS 58 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 2azvA4 HIS 58 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2azvA4 ASP 59 H 0.11 0.07 0.11 -0.55 8.40 8.14 2azvA4 ASP 59 HA 0.01 0.20 0.56 -0.75 4.63 4.64 2azvA4 ASP 59 HB2 0.01 -0.01 0.11 -0.04 2.71 2.77 2azvA4 ASP 59 HB3 -0.00 0.02 0.07 -0.04 2.70 2.74