============================================================================= 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 2.737 4.028 12.650 -99.200 -91.000 PHE 9 1.000 3.179 7.987 2.963 -99.200 -91.000 PHE 19 1.000 -0.031 3.636 3.453 -99.200 -91.000 TRP 36 1.040 10.142 5.293 -4.561 -99.200 -91.000 TRP6 36 1.020 11.121 6.718 -6.168 -99.200 -91.000 TYR 37 0.840 3.289 -0.260 -2.442 -99.200 -91.000 TYR 52 0.840 4.577 4.308 6.156 -99.200 -91.000 HIS 58 0.900 11.153 -8.533 12.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2azvA3 MET 1 HA -0.04 0.47 0.29 -0.75 4.52 4.49 2azvA3 MET 1 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.03 2azvA3 MET 1 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 2azvA3 MET 1 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.56 2azvA3 MET 1 HG3 -0.02 -0.02 0.01 -0.04 2.56 2.49 2azvA3 MET 1 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 2azvA3 GLU 2 H -0.04 0.27 -0.01 -0.55 8.60 8.27 2azvA3 GLU 2 HA -0.02 0.02 0.58 -0.75 4.29 4.12 2azvA3 GLU 2 HB2 -0.01 -0.06 -0.16 -0.04 2.09 1.83 2azvA3 GLU 2 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2azvA3 GLU 2 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 2azvA3 GLU 2 HG3 -0.00 0.17 0.25 -0.04 2.34 2.72 2azvA3 ALA 3 H -0.04 0.33 0.29 -0.55 8.40 8.43 2azvA3 ALA 3 HA -0.02 0.20 0.88 -0.75 4.34 4.65 2azvA3 ALA 3 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2azvA3 ILE 4 H 0.00 0.36 0.35 -0.55 8.25 8.41 2azvA3 ILE 4 HA 0.04 -0.09 1.15 -0.75 4.18 4.53 2azvA3 ILE 4 HB 0.05 0.18 0.03 -0.04 1.89 2.10 2azvA3 ILE 4 HG12 0.04 -0.11 -0.09 -0.04 1.49 1.28 2azvA3 ILE 4 HG13 0.07 0.00 -0.69 -0.04 1.21 0.56 2azvA3 ILE 4 HG23 0.02 -0.09 -0.16 -0.04 0.93 0.66 2azvA3 ILE 4 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.72 2azvA3 ALA 5 H 0.13 0.41 0.22 -0.55 8.40 8.61 2azvA3 ALA 5 HA 0.28 0.21 0.55 -0.75 4.34 4.63 2azvA3 ALA 5 HB3 0.51 0.05 -0.16 -0.04 1.41 1.77 2azvA3 LYS 6 H 0.28 0.43 0.24 -0.55 8.42 8.83 2azvA3 LYS 6 HA 0.12 0.11 0.62 -0.75 4.32 4.41 2azvA3 LYS 6 HB2 0.03 0.07 0.04 -0.04 1.87 1.98 2azvA3 LYS 6 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 2azvA3 LYS 6 HG2 0.05 0.01 -0.16 -0.04 1.46 1.32 2azvA3 LYS 6 HG3 0.04 0.07 -0.20 -0.04 1.46 1.34 2azvA3 LYS 6 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 2azvA3 LYS 6 HD3 0.01 -0.27 0.03 -0.04 1.68 1.42 2azvA3 LYS 6 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.83 2azvA3 LYS 6 HE3 -0.04 0.18 -0.11 -0.04 2.99 2.98 2azvA3 HIS 7 H 0.42 0.15 0.03 -0.55 8.41 8.46 2azvA3 HIS 7 HA 0.11 0.13 0.59 -0.75 4.63 4.70 2azvA3 HIS 7 HB2 0.04 -0.04 -0.13 -0.04 3.26 3.09 2azvA3 HIS 7 HB3 0.38 0.14 0.07 -0.04 3.20 3.75 2azvA3 HIS 7 HD2 0.09 0.02 0.03 -0.04 6.97 7.07 2azvA3 HIS 7 HE1 0.02 0.01 0.05 -0.04 7.75 7.78 2azvA3 ASP 8 H -0.11 0.13 0.17 -0.55 8.40 8.04 2azvA3 ASP 8 HA -0.13 0.35 1.01 -0.75 4.63 5.11 2azvA3 ASP 8 HB2 -0.11 0.04 0.06 -0.04 2.71 2.65 2azvA3 ASP 8 HB3 -0.10 -0.05 0.15 -0.04 2.70 2.65 2azvA3 PHE 9 H -0.39 0.62 0.36 -0.55 8.34 8.38 2azvA3 PHE 9 HA -0.43 0.14 0.84 -0.75 4.62 4.42 2azvA3 PHE 9 HB2 -1.72 0.03 -0.22 -0.04 3.15 1.20 2azvA3 PHE 9 HB3 -1.14 -0.10 0.07 -0.04 3.06 1.84 2azvA3 PHE 9 HD2 -0.31 0.08 -0.04 -0.04 7.28 6.97 2azvA3 PHE 9 HE2 -0.12 -0.00 -0.05 -0.04 7.38 7.17 2azvA3 PHE 9 HZ -0.11 -0.02 -0.05 -0.04 7.32 7.10 2azvA3 SER 10 H -0.57 0.22 0.08 -0.55 8.46 7.64 2azvA3 SER 10 HA -0.25 0.12 1.04 -0.75 4.49 4.64 2azvA3 SER 10 HB2 -0.16 0.00 0.01 -0.04 3.95 3.76 2azvA3 SER 10 HB3 -0.21 -0.05 0.06 -0.04 3.93 3.69 2azvA3 ALA 11 H -0.20 0.16 0.11 -0.55 8.40 7.93 2azvA3 ALA 11 HA -0.28 -0.02 0.39 -0.75 4.34 3.67 2azvA3 ALA 11 HB3 -0.09 0.09 0.02 -0.04 1.41 1.39 2azvA3 THR 12 H -0.17 0.12 0.19 -0.55 8.28 7.87 2azvA3 THR 12 HA -0.11 0.22 0.83 -0.75 4.39 4.57 2azvA3 THR 12 HB -0.15 0.07 0.03 -0.04 4.32 4.24 2azvA3 THR 12 HG23 -0.11 -0.02 -0.01 -0.04 1.22 1.04 2azvA3 ALA 13 H -0.09 0.14 0.06 -0.55 8.40 7.96 2azvA3 ALA 13 HA -0.05 0.13 0.56 -0.75 4.34 4.22 2azvA3 ALA 13 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 2azvA3 ASP 14 H -0.04 0.13 0.14 -0.55 8.40 8.08 2azvA3 ASP 14 HA -0.03 0.13 0.55 -0.75 4.63 4.52 2azvA3 ASP 14 HB2 -0.02 0.04 -0.04 -0.04 2.71 2.66 2azvA3 ASP 14 HB3 -0.02 0.04 0.11 -0.04 2.70 2.79 2azvA3 ASP 15 H -0.02 0.20 0.20 -0.55 8.40 8.23 2azvA3 ASP 15 HA -0.01 0.04 0.36 -0.75 4.63 4.27 2azvA3 ASP 15 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 2azvA3 ASP 15 HB3 -0.02 0.04 -0.36 -0.04 2.70 2.32 2azvA3 GLU 16 H -0.03 0.12 -0.32 -0.55 8.60 7.82 2azvA3 GLU 16 HA -0.02 -0.01 0.76 -0.75 4.29 4.27 2azvA3 GLU 16 HB2 -0.05 0.10 0.01 -0.04 2.09 2.12 2azvA3 GLU 16 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.01 2azvA3 GLU 16 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2azvA3 GLU 16 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2azvA3 LEU 17 H 0.05 0.43 0.03 -0.55 8.37 8.34 2azvA3 LEU 17 HA 0.04 0.24 0.84 -0.75 4.35 4.71 2azvA3 LEU 17 HB2 0.03 -0.02 -0.36 -0.04 1.64 1.26 2azvA3 LEU 17 HB3 0.10 0.01 -0.18 -0.04 1.64 1.53 2azvA3 LEU 17 HG 0.10 -0.28 0.08 -0.04 1.64 1.49 2azvA3 LEU 17 HD13 0.03 0.01 -0.37 -0.04 0.93 0.57 2azvA3 LEU 17 HD23 0.05 -0.01 -0.35 -0.04 0.89 0.55 2azvA3 SER 18 H 0.15 0.27 0.13 -0.55 8.46 8.46 2azvA3 SER 18 HA 0.15 0.21 0.70 -0.75 4.49 4.79 2azvA3 SER 18 HB2 -0.04 0.08 0.18 -0.04 3.95 4.13 2azvA3 SER 18 HB3 -0.03 -0.08 -0.02 -0.04 3.93 3.76 2azvA3 PHE 19 H -0.23 0.40 0.34 -0.55 8.34 8.29 2azvA3 PHE 19 HA 0.04 0.08 0.52 -0.75 4.62 4.51 2azvA3 PHE 19 HB2 0.08 0.00 0.03 -0.04 3.15 3.22 2azvA3 PHE 19 HB3 0.06 0.14 -0.13 -0.04 3.06 3.09 2azvA3 PHE 19 HD2 0.10 -0.04 -0.38 -0.04 7.28 6.92 2azvA3 PHE 19 HE2 0.11 0.02 -0.11 -0.04 7.38 7.36 2azvA3 PHE 19 HZ -0.69 -0.02 -0.10 -0.04 7.32 6.47 2azvA3 ARG 20 H 0.19 0.17 0.15 -0.55 8.46 8.42 2azvA3 ARG 20 HA 0.02 0.14 0.80 -0.75 4.34 4.54 2azvA3 ARG 20 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 2azvA3 ARG 20 HB3 0.01 -0.01 -0.13 -0.04 1.80 1.63 2azvA3 ARG 20 HG2 0.06 -0.05 -0.04 -0.04 1.67 1.60 2azvA3 ARG 20 HG3 0.07 0.02 -0.31 -0.04 1.67 1.41 2azvA3 ARG 20 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 2azvA3 ARG 20 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2azvA3 LYS 21 H 0.07 0.04 -0.16 -0.55 8.42 7.82 2azvA3 LYS 21 HA 0.16 0.35 0.09 -0.75 4.32 4.17 2azvA3 LYS 21 HB2 0.11 0.06 -0.09 -0.04 1.87 1.92 2azvA3 LYS 21 HB3 0.18 0.10 -0.24 -0.04 1.79 1.79 2azvA3 LYS 21 HG2 0.02 -0.11 0.03 -0.04 1.46 1.36 2azvA3 LYS 21 HG3 0.05 -0.00 0.03 -0.04 1.46 1.50 2azvA3 LYS 21 HD2 0.10 0.09 -0.01 -0.04 1.69 1.83 2azvA3 LYS 21 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2azvA3 LYS 21 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 2azvA3 LYS 21 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2azvA3 GLY 22 H 0.10 0.49 0.20 -0.55 8.43 8.67 2azvA3 GLY 22 HA2 0.06 0.00 0.37 -0.51 4.01 3.93 2azvA3 GLY 22 HA3 0.05 0.13 0.76 -0.51 4.01 4.45 2azvA3 GLN 23 H 0.09 0.32 -0.36 -0.55 8.47 7.97 2azvA3 GLN 23 HA 0.05 0.11 0.56 -0.75 4.36 4.33 2azvA3 GLN 23 HB2 0.09 0.05 0.07 -0.04 2.15 2.32 2azvA3 GLN 23 HB3 0.10 -0.05 -0.05 -0.04 2.02 1.99 2azvA3 GLN 23 HG2 0.06 -0.03 0.01 -0.04 2.40 2.41 2azvA3 GLN 23 HG3 0.06 -0.01 0.09 -0.04 2.39 2.48 2azvA3 GLN 23 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2azvA3 GLN 23 HE22 0.03 -0.02 0.05 -0.04 7.69 7.72 2azvA3 ILE 24 H 0.05 0.12 0.18 -0.55 8.25 8.05 2azvA3 ILE 24 HA 0.04 0.23 1.15 -0.75 4.18 4.84 2azvA3 ILE 24 HB 0.02 -0.09 0.24 -0.04 1.89 2.02 2azvA3 ILE 24 HG12 0.03 -0.08 0.07 -0.04 1.49 1.46 2azvA3 ILE 24 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 2azvA3 ILE 24 HG23 0.01 0.06 -0.11 -0.04 0.93 0.85 2azvA3 ILE 24 HD13 0.03 0.04 -0.16 -0.04 0.88 0.74 2azvA3 LEU 25 H 0.02 0.14 0.11 -0.55 8.37 8.10 2azvA3 LEU 25 HA 0.02 0.19 0.85 -0.75 4.35 4.66 2azvA3 LEU 25 HB2 -0.07 0.03 -0.09 -0.04 1.64 1.47 2azvA3 LEU 25 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 2azvA3 LEU 25 HG -0.36 0.02 -0.24 -0.04 1.64 1.02 2azvA3 LEU 25 HD13 -0.02 -0.03 -0.30 -0.04 0.93 0.54 2azvA3 LEU 25 HD23 -0.05 -0.00 -0.60 -0.04 0.89 0.20 2azvA3 LYS 26 H 0.02 0.47 0.30 -0.55 8.42 8.65 2azvA3 LYS 26 HA -0.01 -0.00 0.68 -0.75 4.32 4.24 2azvA3 LYS 26 HB2 0.01 0.21 0.25 -0.04 1.87 2.29 2azvA3 LYS 26 HB3 0.02 0.06 0.29 -0.04 1.79 2.12 2azvA3 LYS 26 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 2azvA3 LYS 26 HG3 0.03 -0.22 0.08 -0.04 1.46 1.32 2azvA3 LYS 26 HD2 0.00 0.62 0.04 -0.04 1.69 2.31 2azvA3 LYS 26 HD3 0.01 -0.11 -0.00 -0.04 1.68 1.54 2azvA3 LYS 26 HE2 0.04 -0.15 -0.28 -0.04 2.99 2.55 2azvA3 LYS 26 HE3 0.02 0.21 -0.21 -0.04 2.99 2.96 2azvA3 ILE 27 H -0.05 0.05 -0.09 -0.55 8.25 7.60 2azvA3 ILE 27 HA 0.13 0.10 0.42 -0.75 4.18 4.08 2azvA3 ILE 27 HB -0.78 -0.13 0.02 -0.04 1.89 0.96 2azvA3 ILE 27 HG12 -0.13 -0.11 0.03 -0.04 1.49 1.24 2azvA3 ILE 27 HG13 -0.15 0.18 -0.08 -0.04 1.21 1.11 2azvA3 ILE 27 HG23 -0.31 0.00 -0.15 -0.04 0.93 0.43 2azvA3 ILE 27 HD13 -0.21 0.00 -0.04 -0.04 0.88 0.59 2azvA3 LEU 28 H 0.11 0.08 0.12 -0.55 8.37 8.15 2azvA3 LEU 28 HA -0.00 0.25 0.83 -0.75 4.35 4.68 2azvA3 LEU 28 HB2 0.10 0.22 -0.11 -0.04 1.64 1.81 2azvA3 LEU 28 HB3 0.15 -0.38 0.27 -0.04 1.64 1.64 2azvA3 LEU 28 HG 0.05 -0.06 0.11 -0.04 1.64 1.70 2azvA3 LEU 28 HD13 0.02 0.05 0.02 -0.04 0.93 0.98 2azvA3 LEU 28 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 2azvA3 ASN 29 H -0.21 0.12 -0.09 -0.55 8.53 7.80 2azvA3 ASN 29 HA 0.02 -0.07 0.37 -0.75 4.76 4.33 2azvA3 ASN 29 HB2 -0.30 -0.04 0.08 -0.04 2.88 2.57 2azvA3 ASN 29 HB3 -0.12 0.06 0.05 -0.04 2.79 2.74 2azvA3 ASN 29 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 2azvA3 ASN 29 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.56 2azvA3 MET 30 H 0.03 0.02 0.14 -0.55 8.47 8.11 2azvA3 MET 30 HA -0.00 0.31 0.94 -0.75 4.52 5.01 2azvA3 MET 30 HB2 0.01 -0.15 0.27 -0.04 2.15 2.23 2azvA3 MET 30 HB3 0.02 0.19 0.00 -0.04 2.03 2.21 2azvA3 MET 30 HG2 0.05 0.02 0.18 -0.04 2.63 2.84 2azvA3 MET 30 HG3 0.02 -0.29 0.19 -0.04 2.56 2.44 2azvA3 MET 30 HE3 0.10 -0.03 0.06 -0.04 2.10 2.19 2azvA3 GLU 31 H 0.00 -0.04 0.23 -0.55 8.60 8.24 2azvA3 GLU 31 HA -0.02 0.25 0.82 -0.75 4.29 4.59 2azvA3 GLU 31 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 2azvA3 GLU 31 HB3 -0.01 0.06 -0.12 -0.04 1.99 1.87 2azvA3 GLU 31 HG2 -0.01 0.07 -0.24 -0.04 2.34 2.11 2azvA3 GLU 31 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.24 2azvA3 ASP 32 H -0.00 -0.05 0.19 -0.55 8.40 7.98 2azvA3 ASP 32 HA -0.02 0.13 0.40 -0.75 4.63 4.38 2azvA3 ASP 32 HB2 0.01 -0.10 0.18 -0.04 2.71 2.77 2azvA3 ASP 32 HB3 -0.00 0.08 0.03 -0.04 2.70 2.76 2azvA3 ASP 33 H -0.02 -0.04 -0.10 -0.55 8.40 7.69 2azvA3 ASP 33 HA -0.16 0.25 0.81 -0.75 4.63 4.78 2azvA3 ASP 33 HB2 0.02 0.03 0.14 -0.04 2.71 2.85 2azvA3 ASP 33 HB3 -0.13 -0.20 0.04 -0.04 2.70 2.37 2azvA3 SER 34 H -0.03 0.06 -0.07 -0.55 8.46 7.87 2azvA3 SER 34 HA -0.02 0.07 0.24 -0.75 4.49 4.03 2azvA3 SER 34 HB2 -0.08 0.22 -0.10 -0.04 3.95 3.94 2azvA3 SER 34 HB3 -0.10 -0.05 0.24 -0.04 3.93 3.97 2azvA3 ASN 35 H -0.24 0.30 -0.29 -0.55 8.53 7.76 2azvA3 ASN 35 HA 0.05 0.12 0.60 -0.75 4.76 4.78 2azvA3 ASN 35 HB2 0.03 -0.01 -0.05 -0.04 2.88 2.80 2azvA3 ASN 35 HB3 -0.01 0.03 0.07 -0.04 2.79 2.84 2azvA3 ASN 35 HD21 -0.13 -0.02 -0.00 -0.04 7.03 6.83 2azvA3 ASN 35 HD22 -0.26 0.11 0.04 -0.04 7.74 7.60 2azvA3 TRP 36 H -0.08 0.02 -0.15 -0.55 7.97 7.22 2azvA3 TRP 36 HA 0.00 0.23 0.99 -0.75 4.62 5.09 2azvA3 TRP 36 HB2 0.02 -0.04 0.02 -0.04 3.23 3.20 2azvA3 TRP 36 HB3 -0.01 0.06 0.00 -0.04 3.23 3.24 2azvA3 TRP 36 HD1 0.02 0.16 -0.61 -0.04 7.22 6.75 2azvA3 TRP 36 HE1 0.03 0.03 -0.09 -0.04 10.20 10.13 2azvA3 TRP 36 HE3 0.01 -0.01 -0.04 -0.04 7.59 7.51 2azvA3 TRP 36 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 2azvA3 TRP 36 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 2azvA3 TRP 36 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 2azvA3 TYR 37 H -0.03 0.47 0.25 -0.55 8.29 8.44 2azvA3 TYR 37 HA 0.09 0.14 0.62 -0.75 4.56 4.66 2azvA3 TYR 37 HB2 0.03 -0.02 -0.28 -0.04 3.06 2.75 2azvA3 TYR 37 HB3 0.05 0.02 -0.33 -0.04 2.98 2.68 2azvA3 TYR 37 HD2 0.02 0.12 -0.25 -0.04 7.15 7.00 2azvA3 TYR 37 HE2 -0.06 0.06 -0.60 -0.04 6.85 6.21 2azvA3 ARG 38 H 0.26 0.22 0.09 -0.55 8.46 8.48 2azvA3 ARG 38 HA -0.02 0.12 0.65 -0.75 4.34 4.34 2azvA3 ARG 38 HB2 0.09 0.02 0.11 -0.04 1.90 2.08 2azvA3 ARG 38 HB3 0.06 0.09 -0.03 -0.04 1.80 1.88 2azvA3 ARG 38 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.50 2azvA3 ARG 38 HG3 0.06 -0.01 -0.08 -0.04 1.67 1.60 2azvA3 ARG 38 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 2azvA3 ARG 38 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 2azvA3 ALA 39 H 0.00 0.58 0.15 -0.55 8.40 8.60 2azvA3 ALA 39 HA 0.12 0.62 0.98 -0.75 4.34 5.30 2azvA3 ALA 39 HB3 0.02 -0.05 -0.19 -0.04 1.41 1.15 2azvA3 GLU 40 H 0.04 0.28 0.27 -0.55 8.60 8.64 2azvA3 GLU 40 HA 0.03 0.52 1.01 -0.75 4.29 5.09 2azvA3 GLU 40 HB2 0.03 0.04 -0.02 -0.04 2.09 2.10 2azvA3 GLU 40 HB3 0.02 -0.10 -0.12 -0.04 1.99 1.76 2azvA3 GLU 40 HG2 0.02 -0.05 -0.22 -0.04 2.34 2.05 2azvA3 GLU 40 HG3 0.02 0.06 -0.25 -0.04 2.34 2.13 2azvA3 LEU 41 H 0.03 0.88 0.38 -0.55 8.37 9.11 2azvA3 LEU 41 HA 0.03 0.10 0.80 -0.75 4.35 4.53 2azvA3 LEU 41 HB2 0.06 0.01 0.17 -0.04 1.64 1.83 2azvA3 LEU 41 HB3 0.06 0.01 -0.15 -0.04 1.64 1.52 2azvA3 LEU 41 HG 0.09 0.16 0.04 -0.04 1.64 1.89 2azvA3 LEU 41 HD13 0.05 -0.00 0.11 -0.04 0.93 1.04 2azvA3 LEU 41 HD23 0.04 0.00 -0.24 -0.04 0.89 0.65 2azvA3 ASP 42 H 0.03 0.22 0.19 -0.55 8.40 8.29 2azvA3 ASP 42 HA 0.02 0.05 0.36 -0.75 4.63 4.31 2azvA3 ASP 42 HB2 0.02 -0.04 -0.14 -0.04 2.71 2.52 2azvA3 ASP 42 HB3 0.02 0.11 0.09 -0.04 2.70 2.88 2azvA3 GLY 43 H 0.02 0.00 -0.45 -0.55 8.43 7.45 2azvA3 GLY 43 HA2 0.01 -0.01 0.23 -0.51 4.01 3.74 2azvA3 GLY 43 HA3 0.01 0.14 0.60 -0.51 4.01 4.25 2azvA3 LYS 44 H 0.02 0.39 -0.15 -0.55 8.42 8.13 2azvA3 LYS 44 HA 0.01 0.15 0.97 -0.75 4.32 4.70 2azvA3 LYS 44 HB2 0.02 0.08 0.01 -0.04 1.87 1.94 2azvA3 LYS 44 HB3 0.02 -0.04 0.03 -0.04 1.79 1.77 2azvA3 LYS 44 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2azvA3 LYS 44 HG3 0.01 -0.03 0.14 -0.04 1.46 1.54 2azvA3 LYS 44 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2azvA3 LYS 44 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 2azvA3 LYS 44 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2azvA3 LYS 44 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 2azvA3 GLU 45 H 0.01 0.12 0.18 -0.55 8.60 8.36 2azvA3 GLU 45 HA 0.02 0.44 1.16 -0.75 4.29 5.17 2azvA3 GLU 45 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 2azvA3 GLU 45 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 2azvA3 GLU 45 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2azvA3 GLU 45 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.26 2azvA3 GLY 46 H 0.02 0.29 0.27 -0.55 8.43 8.46 2azvA3 GLY 46 HA2 -0.00 0.22 0.37 -0.51 4.01 4.09 2azvA3 GLY 46 HA3 0.01 0.11 0.30 -0.51 4.01 3.92 2azvA3 LEU 47 H -0.03 0.39 0.32 -0.55 8.37 8.51 2azvA3 LEU 47 HA -0.11 0.23 0.61 -0.75 4.35 4.33 2azvA3 LEU 47 HB2 -0.06 0.03 0.14 -0.04 1.64 1.72 2azvA3 LEU 47 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 2azvA3 LEU 47 HG -0.04 0.03 0.04 -0.04 1.64 1.63 2azvA3 LEU 47 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.67 2azvA3 LEU 47 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2azvA3 ILE 48 H -0.47 0.74 0.36 -0.55 8.25 8.34 2azvA3 ILE 48 HA -0.12 0.13 0.56 -0.75 4.18 3.99 2azvA3 ILE 48 HB -0.66 -0.04 -0.26 -0.04 1.89 0.88 2azvA3 ILE 48 HG12 0.31 0.01 -0.16 -0.04 1.49 1.60 2azvA3 ILE 48 HG13 -0.03 0.19 -0.59 -0.04 1.21 0.75 2azvA3 ILE 48 HG23 -0.50 0.00 -0.31 -0.04 0.93 0.09 2azvA3 ILE 48 HD13 -0.10 -0.01 -0.31 -0.04 0.88 0.42 2azvA3 PRO 49 HA 0.05 0.16 0.61 -0.51 4.44 4.75 2azvA3 PRO 49 HB2 0.17 -0.06 -0.00 -0.04 2.28 2.34 2azvA3 PRO 49 HB3 -0.05 0.08 0.07 -0.04 2.02 2.08 2azvA3 PRO 49 HG2 -0.08 -0.03 0.06 -0.04 2.03 1.94 2azvA3 PRO 49 HG3 -1.14 0.09 0.02 -0.04 2.03 0.95 2azvA3 PRO 49 HD2 -0.28 0.12 0.08 -0.04 3.68 3.56 2azvA3 PRO 49 HD3 -0.60 0.16 0.08 -0.04 3.65 3.25 2azvA3 SER 50 H 0.27 0.53 0.29 -0.55 8.46 9.00 2azvA3 SER 50 HA 0.51 0.04 0.31 -0.75 4.49 4.59 2azvA3 SER 50 HB2 0.25 0.17 0.16 -0.04 3.95 4.48 2azvA3 SER 50 HB3 0.12 0.02 0.01 -0.04 3.93 4.03 2azvA3 ASN 51 H 0.16 0.08 -0.26 -0.55 8.53 7.97 2azvA3 ASN 51 HA 0.04 0.15 0.42 -0.75 4.76 4.62 2azvA3 ASN 51 HB2 -0.02 0.03 0.08 -0.04 2.88 2.93 2azvA3 ASN 51 HB3 0.05 0.01 0.06 -0.04 2.79 2.87 2azvA3 ASN 51 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 2azvA3 ASN 51 HD22 0.11 0.00 -0.08 -0.04 7.74 7.73 2azvA3 TYR 52 H 0.25 0.45 -0.59 -0.55 8.29 7.85 2azvA3 TYR 52 HA 0.11 0.10 0.62 -0.75 4.56 4.63 2azvA3 TYR 52 HB2 0.07 0.20 0.05 -0.04 3.06 3.34 2azvA3 TYR 52 HB3 0.46 -0.05 -0.02 -0.04 2.98 3.33 2azvA3 TYR 52 HD2 0.12 -0.09 -0.09 -0.04 7.15 7.05 2azvA3 TYR 52 HE2 0.08 -0.04 -0.13 -0.04 6.85 6.72 2azvA3 ILE 53 H 0.11 0.34 -0.32 -0.55 8.25 7.83 2azvA3 ILE 53 HA 0.05 0.19 0.87 -0.75 4.18 4.54 2azvA3 ILE 53 HB -0.03 -0.03 -0.13 -0.04 1.89 1.65 2azvA3 ILE 53 HG12 -0.05 -0.00 -0.14 -0.04 1.49 1.26 2azvA3 ILE 53 HG13 -0.15 -0.06 -0.06 -0.04 1.21 0.90 2azvA3 ILE 53 HG23 0.00 0.00 0.00 -0.04 0.93 0.90 2azvA3 ILE 53 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 2azvA3 GLU 54 H 0.04 0.86 0.36 -0.55 8.60 9.31 2azvA3 GLU 54 HA -0.00 0.13 0.53 -0.75 4.29 4.19 2azvA3 GLU 54 HB2 0.02 0.06 -0.23 -0.04 2.09 1.89 2azvA3 GLU 54 HB3 0.02 -0.38 0.19 -0.04 1.99 1.78 2azvA3 GLU 54 HG2 0.00 0.06 0.21 -0.04 2.34 2.57 2azvA3 GLU 54 HG3 0.01 0.20 -0.03 -0.04 2.34 2.47 2azvA3 MET 55 H 0.01 -0.11 0.23 -0.55 8.47 8.05 2azvA3 MET 55 HA 0.02 0.21 0.59 -0.75 4.52 4.58 2azvA3 MET 55 HB2 0.00 0.05 -0.19 -0.04 2.15 1.98 2azvA3 MET 55 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.96 2azvA3 MET 55 HG2 0.00 -0.01 0.06 -0.04 2.63 2.65 2azvA3 MET 55 HG3 0.01 0.02 0.21 -0.04 2.56 2.76 2azvA3 MET 55 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2azvA3 LYS 56 H 0.02 -0.35 0.23 -0.55 8.42 7.76 2azvA3 LYS 56 HA 0.02 0.23 0.71 -0.75 4.32 4.53 2azvA3 LYS 56 HB2 0.02 -0.01 -0.12 -0.04 1.87 1.72 2azvA3 LYS 56 HB3 0.02 0.07 0.09 -0.04 1.79 1.92 2azvA3 LYS 56 HG2 0.00 0.05 -0.10 -0.04 1.46 1.37 2azvA3 LYS 56 HG3 0.01 0.18 -0.83 -0.04 1.46 0.78 2azvA3 LYS 56 HD2 0.00 -0.13 -0.09 -0.04 1.69 1.42 2azvA3 LYS 56 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2azvA3 LYS 56 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2azvA3 LYS 56 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 2azvA3 ASN 57 H 0.03 -0.25 0.16 -0.55 8.53 7.92 2azvA3 ASN 57 HA 0.02 -0.03 0.41 -0.75 4.76 4.40 2azvA3 ASN 57 HB2 0.01 0.01 -0.12 -0.04 2.88 2.74 2azvA3 ASN 57 HB3 0.01 0.37 0.29 -0.04 2.79 3.43 2azvA3 ASN 57 HD21 -0.03 0.04 -0.00 -0.04 7.03 6.99 2azvA3 ASN 57 HD22 -0.08 0.06 -0.01 -0.04 7.74 7.67 2azvA3 HIS 58 H 0.07 0.15 0.05 -0.55 8.41 8.13 2azvA3 HIS 58 HA -0.02 0.29 0.89 -0.75 4.63 5.04 2azvA3 HIS 58 HB2 -0.02 0.00 -0.00 -0.04 3.26 3.21 2azvA3 HIS 58 HB3 -0.02 -0.00 0.14 -0.04 3.20 3.27 2azvA3 HIS 58 HD2 -0.01 0.03 0.02 -0.04 6.97 6.96 2azvA3 HIS 58 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 2azvA3 ASP 59 H -0.05 0.16 -0.58 -0.55 8.40 7.39 2azvA3 ASP 59 HA -0.19 0.20 0.45 -0.75 4.63 4.34 2azvA3 ASP 59 HB2 -0.09 -0.10 -0.27 -0.04 2.71 2.22 2azvA3 ASP 59 HB3 -0.10 0.03 0.00 -0.04 2.70 2.58