============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 2.357 28.598 -6.132 -99.200 -91.000 TYR 5 0.840 1.778 25.959 6.375 -99.200 -91.000 TYR 7 0.840 6.397 15.602 8.087 -99.200 -91.000 HIS 12 0.900 8.847 11.384 9.402 -99.200 -91.000 TYR 16 0.840 2.513 11.872 -1.750 -99.200 -91.000 PHE 31 1.000 9.828 26.256 -3.352 -99.200 -91.000 PHE 33 1.000 9.296 22.475 3.331 -99.200 -91.000 PHE 43 1.000 5.258 16.473 14.758 -99.200 -91.000 PHE 69 1.000 -2.851 26.730 2.910 -99.200 -91.000 HIS 75 0.900 -6.152 23.323 1.201 -99.200 -91.000 PHE 79 1.000 3.666 15.901 -6.964 -99.200 -91.000 TYR 85 0.840 -2.612 26.864 -8.786 -99.200 -91.000 PHE 86 1.000 2.060 25.208 -10.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aazB1 MET 1 HA 0.20 0.13 0.11 -0.75 4.52 4.20 1aazB1 MET 1 HB2 0.06 -0.05 -0.05 -0.04 2.15 2.08 1aazB1 MET 1 HB3 0.04 -0.03 0.01 -0.04 2.03 2.02 1aazB1 MET 1 HG2 0.07 -0.05 -0.24 -0.04 2.63 2.36 1aazB1 MET 1 HG3 0.15 0.15 -0.33 -0.04 2.56 2.49 1aazB1 MET 1 HE3 0.04 0.00 -0.09 -0.04 2.10 2.01 1aazB1 PHE 2 H 0.52 0.59 0.27 -0.55 8.34 9.17 1aazB1 PHE 2 HA 0.09 0.20 0.67 -0.75 4.62 4.82 1aazB1 PHE 2 HB2 0.17 -0.05 0.07 -0.04 3.15 3.30 1aazB1 PHE 2 HB3 0.07 -0.04 -0.00 -0.04 3.06 3.05 1aazB1 PHE 2 HD2 0.03 0.11 -0.05 -0.04 7.28 7.33 1aazB1 PHE 2 HE2 -0.18 -0.00 -0.04 -0.04 7.38 7.11 1aazB1 PHE 2 HZ 0.21 0.02 -0.03 -0.04 7.32 7.48 1aazB1 LYS 3 H 0.26 0.58 0.29 -0.55 8.42 9.00 1aazB1 LYS 3 HA 0.11 0.19 1.01 -0.75 4.32 4.88 1aazB1 LYS 3 HB2 0.22 0.00 0.15 -0.04 1.87 2.20 1aazB1 LYS 3 HB3 0.05 -0.06 -0.09 -0.04 1.79 1.65 1aazB1 LYS 3 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1aazB1 LYS 3 HG3 0.04 0.10 -0.14 -0.04 1.46 1.43 1aazB1 LYS 3 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1aazB1 LYS 3 HD3 -0.09 -0.06 -0.08 -0.04 1.68 1.40 1aazB1 LYS 3 HE2 -0.01 0.08 -0.07 -0.04 2.99 2.94 1aazB1 LYS 3 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1aazB1 VAL 4 H 0.03 0.68 0.28 -0.55 8.24 8.68 1aazB1 VAL 4 HA 0.15 0.21 0.95 -0.75 4.13 4.67 1aazB1 VAL 4 HB 0.24 -0.04 0.12 -0.04 2.12 2.39 1aazB1 VAL 4 HG13 0.14 -0.02 -0.20 -0.04 0.97 0.84 1aazB1 VAL 4 HG23 0.07 0.02 -0.25 -0.04 0.95 0.75 1aazB1 TYR 5 H 0.31 0.78 0.36 -0.55 8.29 9.19 1aazB1 TYR 5 HA -0.26 0.23 1.08 -0.75 4.56 4.86 1aazB1 TYR 5 HB2 0.01 -0.04 0.23 -0.04 3.06 3.22 1aazB1 TYR 5 HB3 -0.08 -0.02 0.06 -0.04 2.98 2.90 1aazB1 TYR 5 HD2 0.10 0.09 -0.03 -0.04 7.15 7.27 1aazB1 TYR 5 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.72 1aazB1 GLY 6 H -0.38 0.69 0.35 -0.55 8.43 8.54 1aazB1 GLY 6 HA2 -0.20 0.06 0.49 -0.51 4.01 3.85 1aazB1 GLY 6 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 1aazB1 TYR 7 H 0.23 0.18 0.19 -0.55 8.29 8.34 1aazB1 TYR 7 HA 0.23 0.10 0.89 -0.75 4.56 5.03 1aazB1 TYR 7 HB2 0.19 -0.03 -0.09 -0.04 3.06 3.09 1aazB1 TYR 7 HB3 0.18 0.12 -0.01 -0.04 2.98 3.23 1aazB1 TYR 7 HD2 0.16 -0.03 -0.07 -0.04 7.15 7.17 1aazB1 TYR 7 HE2 0.20 0.03 -0.09 -0.04 6.85 6.95 1aazB1 ASP 8 H 0.33 0.24 0.13 -0.55 8.40 8.55 1aazB1 ASP 8 HA 0.01 0.14 0.64 -0.75 4.63 4.67 1aazB1 ASP 8 HB2 0.18 0.06 0.06 -0.04 2.71 2.97 1aazB1 ASP 8 HB3 0.11 0.01 0.17 -0.04 2.70 2.95 1aazB1 SER 9 H 0.02 0.24 0.07 -0.55 8.46 8.25 1aazB1 SER 9 HA 0.05 0.28 0.03 -0.75 4.49 4.10 1aazB1 SER 9 HB2 -0.01 0.07 0.07 -0.04 3.95 4.04 1aazB1 SER 9 HB3 -0.02 0.07 0.02 -0.04 3.93 3.96 1aazB1 ASN 10 H 0.01 0.06 -0.49 -0.55 8.53 7.56 1aazB1 ASN 10 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1aazB1 ASN 10 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1aazB1 ASN 10 HA -0.02 0.13 0.42 -0.75 4.76 4.54 1aazB1 ASN 10 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.80 1aazB1 ASN 10 HB3 -0.01 0.06 0.04 -0.04 2.79 2.84 1aazB1 ILE 11 H 0.03 0.30 -0.31 -0.55 8.25 7.73 1aazB1 ILE 11 HA -0.00 0.15 0.77 -0.75 4.18 4.34 1aazB1 ILE 11 HB 0.07 0.02 0.10 -0.04 1.89 2.03 1aazB1 ILE 11 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 1aazB1 ILE 11 HG13 0.03 -0.17 -0.20 -0.04 1.21 0.84 1aazB1 ILE 11 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 1aazB1 ILE 11 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 1aazB1 HIS 12 H 0.06 0.44 -0.04 -0.55 8.41 8.33 1aazB1 HIS 12 HA -0.11 0.12 0.58 -0.75 4.63 4.47 1aazB1 HIS 12 HB2 -0.26 0.04 -0.27 -0.04 3.26 2.73 1aazB1 HIS 12 HB3 -0.43 -0.11 -0.02 -0.04 3.20 2.60 1aazB1 HIS 12 HD2 -0.35 0.01 -0.22 -0.04 6.97 6.36 1aazB1 HIS 12 HE1 -0.08 0.01 0.01 -0.04 7.75 7.64 1aazB1 LYS 13 H -0.35 0.17 0.05 -0.55 8.42 7.73 1aazB1 LYS 13 HA -0.04 -0.02 0.41 -0.75 4.32 3.91 1aazB1 LYS 13 HB2 -0.20 0.03 0.17 -0.04 1.87 1.82 1aazB1 LYS 13 HB3 -0.09 -0.05 -0.01 -0.04 1.79 1.60 1aazB1 LYS 13 HG2 -0.10 0.10 0.05 -0.04 1.46 1.47 1aazB1 LYS 13 HG3 -0.09 0.02 0.03 -0.04 1.46 1.39 1aazB1 LYS 13 HD2 -0.06 -0.08 0.00 -0.04 1.69 1.51 1aazB1 LYS 13 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.62 1aazB1 LYS 13 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1aazB1 LYS 13 HE3 -0.05 0.07 -0.02 -0.04 2.99 2.95 1aazB1 CYS 14 H 0.04 0.14 0.10 -0.55 8.50 8.24 1aazB1 CYS 14 HA 0.09 0.14 0.59 -0.75 4.58 4.64 1aazB1 CYS 14 HB2 0.49 0.21 -0.12 -0.04 2.97 3.50 1aazB1 CYS 14 HB3 0.23 0.04 0.13 -0.04 2.97 3.33 1aazB1 VAL 15 H -0.08 0.27 0.05 -0.55 8.24 7.93 1aazB1 VAL 15 HA -0.08 0.09 0.44 -0.75 4.13 3.83 1aazB1 VAL 15 HB -0.28 -0.00 0.15 -0.04 2.12 1.95 1aazB1 VAL 15 HG13 -0.10 0.03 -0.03 -0.04 0.97 0.83 1aazB1 VAL 15 HG23 -0.10 0.02 0.04 -0.04 0.95 0.88 1aazB1 TYR 16 H -0.20 0.11 -0.05 -0.55 8.29 7.59 1aazB1 TYR 16 HA -0.23 0.10 0.52 -0.75 4.56 4.20 1aazB1 TYR 16 HB2 0.04 0.05 0.11 -0.04 3.06 3.23 1aazB1 TYR 16 HB3 0.06 -0.02 0.17 -0.04 2.98 3.14 1aazB1 TYR 16 HD2 0.02 0.10 0.11 -0.04 7.15 7.34 1aazB1 TYR 16 HE2 0.08 0.05 0.04 -0.04 6.85 6.98 1aazB1 CYS 17 H 0.13 0.03 -0.33 -0.55 8.50 7.78 1aazB1 CYS 17 HA 0.13 0.07 0.49 -0.75 4.58 4.52 1aazB1 CYS 17 HB2 0.13 0.12 0.19 -0.04 2.97 3.37 1aazB1 CYS 17 HB3 0.26 0.07 0.07 -0.04 2.97 3.32 1aazB1 ASP 18 H -0.01 0.56 0.02 -0.55 8.40 8.43 1aazB1 ASP 18 HA -0.07 0.02 0.45 -0.75 4.63 4.28 1aazB1 ASP 18 HB2 -0.08 0.12 0.20 -0.04 2.71 2.92 1aazB1 ASP 18 HB3 -0.07 0.02 0.06 -0.04 2.70 2.66 1aazB1 ASN 19 H -0.19 0.53 -0.14 -0.55 8.53 8.19 1aazB1 ASN 19 HD21 -0.12 -0.04 -0.06 -0.04 7.03 6.77 1aazB1 ASN 19 HD22 -0.27 -0.08 -0.09 -0.04 7.74 7.25 1aazB1 ASN 19 HA -0.22 0.04 0.37 -0.75 4.76 4.18 1aazB1 ASN 19 HB2 -0.93 0.05 0.19 -0.04 2.88 2.16 1aazB1 ASN 19 HB3 -1.43 -0.00 0.02 -0.04 2.79 1.34 1aazB1 ALA 20 H -0.16 0.50 -0.16 -0.55 8.40 8.04 1aazB1 ALA 20 HA 0.17 0.04 0.38 -0.75 4.34 4.17 1aazB1 ALA 20 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1aazB1 LYS 21 H -0.12 0.45 -0.15 -0.55 8.42 8.06 1aazB1 LYS 21 HA -0.64 0.04 0.33 -0.75 4.32 3.30 1aazB1 LYS 21 HB2 -0.09 0.10 0.12 -0.04 1.87 1.96 1aazB1 LYS 21 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1aazB1 LYS 21 HG2 -0.14 -0.04 -0.03 -0.04 1.46 1.21 1aazB1 LYS 21 HG3 -0.08 0.27 0.05 -0.04 1.46 1.66 1aazB1 LYS 21 HD2 0.05 0.03 -0.04 -0.04 1.69 1.68 1aazB1 LYS 21 HD3 -0.46 -0.05 -0.08 -0.04 1.68 1.04 1aazB1 LYS 21 HE2 -0.19 -0.01 -0.11 -0.04 2.99 2.63 1aazB1 LYS 21 HE3 -0.14 0.02 -0.02 -0.04 2.99 2.80 1aazB1 ARG 22 H -0.10 0.53 -0.14 -0.55 8.46 8.19 1aazB1 ARG 22 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1aazB1 ARG 22 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.88 1aazB1 ARG 22 HB3 -0.07 0.09 0.18 -0.04 1.80 1.97 1aazB1 ARG 22 HG2 -0.03 0.02 -0.25 -0.04 1.67 1.38 1aazB1 ARG 22 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 1aazB1 ARG 22 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1aazB1 ARG 22 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1aazB1 LEU 23 H -0.04 0.60 -0.12 -0.55 8.37 8.26 1aazB1 LEU 23 HA -0.06 -0.01 0.30 -0.75 4.35 3.83 1aazB1 LEU 23 HB2 0.17 0.09 0.14 -0.04 1.64 2.00 1aazB1 LEU 23 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 1aazB1 LEU 23 HG 0.03 -0.04 -0.00 -0.04 1.64 1.59 1aazB1 LEU 23 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.83 1aazB1 LEU 23 HD23 -0.35 0.00 -0.11 -0.04 0.89 0.40 1aazB1 LEU 24 H -0.21 0.57 -0.12 -0.55 8.37 8.06 1aazB1 LEU 24 HA -0.29 0.03 0.35 -0.75 4.35 3.68 1aazB1 LEU 24 HB2 -0.65 0.02 0.10 -0.04 1.64 1.07 1aazB1 LEU 24 HB3 -0.19 0.12 -0.04 -0.04 1.64 1.49 1aazB1 LEU 24 HG -0.31 0.05 0.01 -0.04 1.64 1.34 1aazB1 LEU 24 HD13 -0.49 -0.04 -0.19 -0.04 0.93 0.16 1aazB1 LEU 24 HD23 -0.67 0.00 -0.07 -0.04 0.89 0.11 1aazB1 THR 25 H -0.04 0.49 -0.25 -0.55 8.28 7.93 1aazB1 THR 25 HA 0.14 0.03 0.42 -0.75 4.39 4.23 1aazB1 THR 25 HB 0.03 0.11 0.21 -0.04 4.32 4.62 1aazB1 THR 25 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 1aazB1 VAL 26 H -0.04 0.58 -0.03 -0.55 8.24 8.20 1aazB1 VAL 26 HA -0.02 -0.02 0.46 -0.75 4.13 3.79 1aazB1 VAL 26 HB -0.08 0.13 0.18 -0.04 2.12 2.32 1aazB1 VAL 26 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 1aazB1 VAL 26 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.92 1aazB1 LYS 27 H -0.15 0.53 -0.24 -0.55 8.42 8.01 1aazB1 LYS 27 HA -0.09 0.08 0.59 -0.75 4.32 4.14 1aazB1 LYS 27 HB2 -0.37 0.04 0.02 -0.04 1.87 1.52 1aazB1 LYS 27 HB3 -0.24 -0.04 0.12 -0.04 1.79 1.58 1aazB1 LYS 27 HG2 -0.33 0.02 0.00 -0.04 1.46 1.11 1aazB1 LYS 27 HG3 -1.05 -0.06 -0.04 -0.04 1.46 0.27 1aazB1 LYS 27 HD2 -0.27 0.01 0.02 -0.04 1.69 1.41 1aazB1 LYS 27 HD3 -0.15 -0.00 -0.01 -0.04 1.68 1.48 1aazB1 LYS 27 HE2 -0.15 -0.05 -0.04 -0.04 2.99 2.71 1aazB1 LYS 27 HE3 -0.33 -0.03 -0.02 -0.04 2.99 2.57 1aazB1 LYS 28 H -0.01 0.37 -0.46 -0.55 8.42 7.76 1aazB1 LYS 28 HA 0.05 0.00 0.28 -0.75 4.32 3.90 1aazB1 LYS 28 HB2 0.03 0.16 -0.12 -0.04 1.87 1.90 1aazB1 LYS 28 HB3 0.04 -0.11 0.16 -0.04 1.79 1.83 1aazB1 LYS 28 HG2 0.02 -0.06 0.00 -0.04 1.46 1.38 1aazB1 LYS 28 HG3 0.00 0.14 -0.26 -0.04 1.46 1.30 1aazB1 LYS 28 HD2 0.02 0.02 -0.09 -0.04 1.69 1.59 1aazB1 LYS 28 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1aazB1 LYS 28 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1aazB1 LYS 28 HE3 0.00 0.10 0.01 -0.04 2.99 3.06 1aazB1 GLN 29 H 0.07 0.55 -0.04 -0.55 8.47 8.50 1aazB1 GLN 29 HE21 0.18 -0.09 -0.05 -0.04 6.97 6.97 1aazB1 GLN 29 HE22 0.10 0.50 -0.12 -0.04 7.69 8.13 1aazB1 GLN 29 HA 0.22 0.17 0.74 -0.75 4.36 4.73 1aazB1 GLN 29 HB2 0.02 -0.11 0.07 -0.04 2.15 2.09 1aazB1 GLN 29 HB3 0.41 0.02 0.01 -0.04 2.02 2.42 1aazB1 GLN 29 HG2 -0.01 0.03 -0.19 -0.04 2.40 2.19 1aazB1 GLN 29 HG3 0.27 -0.08 -0.05 -0.04 2.39 2.48 1aazB1 PRO 30 HA 0.07 0.01 0.61 -0.51 4.44 4.62 1aazB1 PRO 30 HB2 0.13 0.05 0.07 -0.04 2.28 2.49 1aazB1 PRO 30 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 1aazB1 PRO 30 HG2 0.09 0.03 0.10 -0.04 2.03 2.20 1aazB1 PRO 30 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 1aazB1 PRO 30 HD2 0.21 0.09 0.27 -0.04 3.68 4.20 1aazB1 PRO 30 HD3 0.14 0.42 0.32 -0.04 3.65 4.49 1aazB1 PHE 31 H -0.14 0.23 0.20 -0.55 8.34 8.08 1aazB1 PHE 31 HA 0.18 0.24 0.76 -0.75 4.62 5.05 1aazB1 PHE 31 HB2 0.14 -0.00 -0.15 -0.04 3.15 3.10 1aazB1 PHE 31 HB3 0.14 0.06 -0.19 -0.04 3.06 3.02 1aazB1 PHE 31 HD2 0.10 0.16 -0.31 -0.04 7.28 7.18 1aazB1 PHE 31 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.23 1aazB1 PHE 31 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 1aazB1 GLU 32 H 0.26 0.75 0.29 -0.55 8.60 9.36 1aazB1 GLU 32 HA 0.06 0.09 0.75 -0.75 4.29 4.43 1aazB1 GLU 32 HB2 0.06 0.05 -0.04 -0.04 2.09 2.12 1aazB1 GLU 32 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 1aazB1 GLU 32 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 1aazB1 GLU 32 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1aazB1 PHE 33 H 0.21 0.20 0.13 -0.55 8.34 8.32 1aazB1 PHE 33 HA 0.09 0.23 0.92 -0.75 4.62 5.10 1aazB1 PHE 33 HB2 0.25 0.03 -0.05 -0.04 3.15 3.34 1aazB1 PHE 33 HB3 0.08 -0.02 0.07 -0.04 3.06 3.15 1aazB1 PHE 33 HD2 0.08 0.00 -0.22 -0.04 7.28 7.10 1aazB1 PHE 33 HE2 0.06 -0.08 -0.30 -0.04 7.38 7.02 1aazB1 PHE 33 HZ 0.08 -0.03 -0.49 -0.04 7.32 6.83 1aazB1 ILE 34 H -0.68 0.82 0.29 -0.55 8.25 8.13 1aazB1 ILE 34 HA -0.14 0.10 0.85 -0.75 4.18 4.23 1aazB1 ILE 34 HB -0.80 -0.00 0.11 -0.04 1.89 1.15 1aazB1 ILE 34 HG12 -0.19 0.01 -0.08 -0.04 1.49 1.19 1aazB1 ILE 34 HG13 -0.24 -0.03 -0.57 -0.04 1.21 0.34 1aazB1 ILE 34 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.65 1aazB1 ILE 34 HD13 -0.56 0.01 -0.14 -0.04 0.88 0.15 1aazB1 ASN 35 H -0.01 0.23 0.08 -0.55 8.53 8.29 1aazB1 ASN 35 HD21 0.15 0.09 -0.04 -0.04 7.03 7.20 1aazB1 ASN 35 HD22 0.16 0.06 -0.02 -0.04 7.74 7.90 1aazB1 ASN 35 HA 0.02 0.19 0.62 -0.75 4.76 4.84 1aazB1 ASN 35 HB2 0.32 0.04 -0.01 -0.04 2.88 3.19 1aazB1 ASN 35 HB3 0.13 0.03 0.10 -0.04 2.79 3.01 1aazB1 ILE 36 H 0.09 0.65 0.32 -0.55 8.25 8.76 1aazB1 ILE 36 HA 0.13 0.16 0.79 -0.75 4.18 4.50 1aazB1 ILE 36 HB 0.19 -0.04 0.10 -0.04 1.89 2.09 1aazB1 ILE 36 HG12 -0.01 0.12 -0.01 -0.04 1.49 1.54 1aazB1 ILE 36 HG13 0.40 -0.01 -0.24 -0.04 1.21 1.32 1aazB1 ILE 36 HG23 0.11 0.02 -0.10 -0.04 0.93 0.92 1aazB1 ILE 36 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 1aazB1 MET 37 H 0.22 0.07 -0.25 -0.55 8.47 7.96 1aazB1 MET 37 HA -0.01 0.30 0.97 -0.75 4.52 5.02 1aazB1 MET 37 HB2 0.14 -0.03 -0.11 -0.04 2.15 2.11 1aazB1 MET 37 HB3 0.06 -0.08 0.15 -0.04 2.03 2.11 1aazB1 MET 37 HG2 -0.30 0.29 -0.03 -0.04 2.63 2.56 1aazB1 MET 37 HG3 -1.03 -0.03 -0.16 -0.04 2.56 1.30 1aazB1 MET 37 HE3 -0.67 0.01 -0.05 -0.04 2.10 1.36 1aazB1 PRO 38 HA 0.08 -0.01 0.33 -0.51 4.44 4.32 1aazB1 PRO 38 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1aazB1 PRO 38 HB3 0.05 0.02 0.09 -0.04 2.02 2.13 1aazB1 PRO 38 HG2 0.05 0.00 -0.00 -0.04 2.03 2.04 1aazB1 PRO 38 HG3 0.07 0.12 -0.04 -0.04 2.03 2.15 1aazB1 PRO 38 HD2 0.03 0.25 0.02 -0.04 3.68 3.94 1aazB1 PRO 38 HD3 0.08 0.05 -0.30 -0.04 3.65 3.45 1aazB1 GLU 39 H -0.03 0.34 -0.35 -0.55 8.60 8.01 1aazB1 GLU 39 HA -0.01 0.12 0.51 -0.75 4.29 4.16 1aazB1 GLU 39 HB2 -0.00 -0.03 -0.25 -0.04 2.09 1.76 1aazB1 GLU 39 HB3 -0.02 0.06 -0.11 -0.04 1.99 1.87 1aazB1 GLU 39 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.34 1aazB1 GLU 39 HG3 -0.00 0.05 0.22 -0.04 2.34 2.57 1aazB1 LYS 40 H -0.03 0.15 0.10 -0.55 8.42 8.09 1aazB1 LYS 40 HA -0.08 -0.02 0.36 -0.75 4.32 3.83 1aazB1 LYS 40 HB2 -0.03 -0.02 0.20 -0.04 1.87 1.98 1aazB1 LYS 40 HB3 -0.04 0.03 0.03 -0.04 1.79 1.78 1aazB1 LYS 40 HG2 -0.02 0.01 0.10 -0.04 1.46 1.51 1aazB1 LYS 40 HG3 -0.03 0.02 0.14 -0.04 1.46 1.55 1aazB1 LYS 40 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 1aazB1 LYS 40 HD3 -0.02 0.06 0.09 -0.04 1.68 1.77 1aazB1 LYS 40 HE2 -0.01 0.02 0.12 -0.04 2.99 3.07 1aazB1 LYS 40 HE3 -0.02 -0.06 0.10 -0.04 2.99 2.97 1aazB1 GLY 41 H -0.18 0.12 0.20 -0.55 8.43 8.02 1aazB1 GLY 41 HA2 -0.25 -0.01 0.30 -0.51 4.01 3.53 1aazB1 GLY 41 HA3 -0.10 0.07 0.37 -0.51 4.01 3.84 1aazB1 VAL 42 H -0.25 0.48 -0.15 -0.55 8.24 7.76 1aazB1 VAL 42 HA -0.06 0.13 0.83 -0.75 4.13 4.27 1aazB1 VAL 42 HB -0.06 -0.04 -0.08 -0.04 2.12 1.90 1aazB1 VAL 42 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.77 1aazB1 VAL 42 HG23 -0.03 0.06 -0.28 -0.04 0.95 0.65 1aazB1 PHE 43 H 0.05 0.18 0.06 -0.55 8.34 8.08 1aazB1 PHE 43 HA 0.05 0.24 0.92 -0.75 4.62 5.07 1aazB1 PHE 43 HB2 0.02 -0.01 0.09 -0.04 3.15 3.21 1aazB1 PHE 43 HB3 0.03 0.00 -0.10 -0.04 3.06 2.96 1aazB1 PHE 43 HD2 0.05 0.11 -0.03 -0.04 7.28 7.37 1aazB1 PHE 43 HE2 0.11 -0.00 -0.08 -0.04 7.38 7.36 1aazB1 PHE 43 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 1aazB1 ASP 44 H 0.22 0.79 0.27 -0.55 8.40 9.13 1aazB1 ASP 44 HA 0.08 0.10 0.70 -0.75 4.63 4.75 1aazB1 ASP 44 HB2 0.09 0.11 0.11 -0.04 2.71 2.97 1aazB1 ASP 44 HB3 0.11 -0.01 0.30 -0.04 2.70 3.05 1aazB1 ASP 45 H 0.08 0.36 0.10 -0.55 8.40 8.40 1aazB1 ASP 45 HA 0.05 0.07 0.25 -0.75 4.63 4.25 1aazB1 ASP 45 HB2 0.03 -0.00 0.04 -0.04 2.71 2.74 1aazB1 ASP 45 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1aazB1 GLU 46 H 0.04 0.10 -0.17 -0.55 8.60 8.02 1aazB1 GLU 46 HA 0.02 0.12 0.41 -0.75 4.29 4.08 1aazB1 GLU 46 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1aazB1 GLU 46 HB3 0.03 -0.08 0.11 -0.04 1.99 2.01 1aazB1 GLU 46 HG2 0.02 0.01 -0.21 -0.04 2.34 2.12 1aazB1 GLU 46 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 1aazB1 LYS 47 H 0.06 0.11 -0.14 -0.55 8.42 7.89 1aazB1 LYS 47 HA 0.08 0.08 0.34 -0.75 4.32 4.07 1aazB1 LYS 47 HB2 0.08 0.05 0.11 -0.04 1.87 2.07 1aazB1 LYS 47 HB3 0.15 0.02 0.00 -0.04 1.79 1.92 1aazB1 LYS 47 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 1aazB1 LYS 47 HG3 0.03 0.05 -0.00 -0.04 1.46 1.49 1aazB1 LYS 47 HD2 0.10 0.02 -0.02 -0.04 1.69 1.74 1aazB1 LYS 47 HD3 0.05 -0.08 -0.29 -0.04 1.68 1.32 1aazB1 LYS 47 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1aazB1 LYS 47 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1aazB1 ILE 48 H 0.05 0.50 -0.19 -0.55 8.25 8.07 1aazB1 ILE 48 HA -0.01 0.02 0.44 -0.75 4.18 3.87 1aazB1 ILE 48 HB -0.00 0.07 0.10 -0.04 1.89 2.02 1aazB1 ILE 48 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.38 1aazB1 ILE 48 HG13 0.08 -0.00 0.03 -0.04 1.21 1.28 1aazB1 ILE 48 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1aazB1 ILE 48 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.68 1aazB1 ALA 49 H -0.00 0.53 -0.20 -0.55 8.40 8.18 1aazB1 ALA 49 HA -0.04 -0.02 0.25 -0.75 4.34 3.78 1aazB1 ALA 49 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1aazB1 GLU 50 H -0.01 0.47 -0.18 -0.55 8.60 8.34 1aazB1 GLU 50 HA -0.05 0.04 0.40 -0.75 4.29 3.92 1aazB1 GLU 50 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 1aazB1 GLU 50 HB3 0.05 0.07 0.15 -0.04 1.99 2.22 1aazB1 GLU 50 HG2 0.01 0.02 -0.21 -0.04 2.34 2.11 1aazB1 GLU 50 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1aazB1 LEU 51 H -0.13 0.50 -0.12 -0.55 8.37 8.08 1aazB1 LEU 51 HA -0.43 0.03 0.34 -0.75 4.35 3.54 1aazB1 LEU 51 HB2 -0.72 -0.01 0.11 -0.04 1.64 0.98 1aazB1 LEU 51 HB3 -0.21 0.09 0.18 -0.04 1.64 1.66 1aazB1 LEU 51 HG -0.17 -0.00 -0.32 -0.04 1.64 1.11 1aazB1 LEU 51 HD13 -0.40 -0.01 -0.01 -0.04 0.93 0.47 1aazB1 LEU 51 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.65 1aazB1 LEU 52 H -0.11 0.64 -0.07 -0.55 8.37 8.28 1aazB1 LEU 52 HA -0.09 -0.04 0.38 -0.75 4.35 3.85 1aazB1 LEU 52 HB2 -0.06 0.10 0.04 -0.04 1.64 1.67 1aazB1 LEU 52 HB3 -0.06 0.09 -0.10 -0.04 1.64 1.53 1aazB1 LEU 52 HG -0.08 0.14 -0.09 -0.04 1.64 1.57 1aazB1 LEU 52 HD13 -0.06 -0.05 -0.35 -0.04 0.93 0.43 1aazB1 LEU 52 HD23 -0.07 -0.04 -0.19 -0.04 0.89 0.54 1aazB1 THR 53 H -0.08 0.54 -0.20 -0.55 8.28 8.00 1aazB1 THR 53 HA -0.05 0.02 0.53 -0.75 4.39 4.13 1aazB1 THR 53 HB -0.07 0.17 0.21 -0.04 4.32 4.60 1aazB1 THR 53 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 1aazB1 LYS 54 H -0.13 0.50 -0.05 -0.55 8.42 8.19 1aazB1 LYS 54 HA -0.08 0.04 0.44 -0.75 4.32 3.96 1aazB1 LYS 54 HB2 -0.24 0.05 0.14 -0.04 1.87 1.78 1aazB1 LYS 54 HB3 -0.23 -0.03 0.05 -0.04 1.79 1.53 1aazB1 LYS 54 HG2 -0.22 -0.02 0.02 -0.04 1.46 1.21 1aazB1 LYS 54 HG3 -0.19 0.11 0.04 -0.04 1.46 1.39 1aazB1 LYS 54 HD2 -0.45 -0.06 -0.12 -0.04 1.69 1.02 1aazB1 LYS 54 HD3 -1.00 -0.00 -0.04 -0.04 1.68 0.60 1aazB1 LYS 54 HE2 -0.21 0.02 -0.03 -0.04 2.99 2.73 1aazB1 LYS 54 HE3 -0.13 -0.03 -0.06 -0.04 2.99 2.73 1aazB1 LEU 55 H -0.08 0.32 -0.37 -0.55 8.37 7.70 1aazB1 LEU 55 HA -0.12 0.13 0.77 -0.75 4.35 4.39 1aazB1 LEU 55 HB2 -0.09 0.01 0.15 -0.04 1.64 1.67 1aazB1 LEU 55 HB3 -0.11 -0.06 -0.00 -0.04 1.64 1.42 1aazB1 LEU 55 HG -0.05 0.12 -0.04 -0.04 1.64 1.62 1aazB1 LEU 55 HD13 -0.09 -0.04 -0.06 -0.04 0.93 0.70 1aazB1 LEU 55 HD23 -0.47 -0.00 -0.05 -0.04 0.89 0.33 1aazB1 GLY 56 H -0.06 0.49 0.09 -0.55 8.43 8.41 1aazB1 GLY 56 HA2 -0.04 0.03 0.34 -0.51 4.01 3.84 1aazB1 GLY 56 HA3 -0.03 0.08 0.72 -0.51 4.01 4.27 1aazB1 ARG 57 H -0.05 0.37 0.20 -0.55 8.46 8.43 1aazB1 ARG 57 HA -0.03 0.14 0.73 -0.75 4.34 4.41 1aazB1 ARG 57 HB2 -0.05 -0.01 0.04 -0.04 1.90 1.83 1aazB1 ARG 57 HB3 -0.04 -0.11 0.21 -0.04 1.80 1.81 1aazB1 ARG 57 HG2 -0.06 0.01 -0.19 -0.04 1.67 1.40 1aazB1 ARG 57 HG3 -0.06 -0.00 -0.00 -0.04 1.67 1.56 1aazB1 ARG 57 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1aazB1 ARG 57 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.12 1aazB1 ASP 58 H -0.03 0.11 0.17 -0.55 8.40 8.10 1aazB1 ASP 58 HA -0.03 0.21 0.59 -0.75 4.63 4.65 1aazB1 ASP 58 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1aazB1 ASP 58 HB3 -0.02 -0.02 0.15 -0.04 2.70 2.76 1aazB1 THR 59 H -0.04 0.18 0.18 -0.55 8.28 8.06 1aazB1 THR 59 HA -0.04 0.24 0.74 -0.75 4.39 4.58 1aazB1 THR 59 HB -0.03 -0.33 0.06 -0.04 4.32 3.98 1aazB1 THR 59 HG23 -0.02 0.06 0.05 -0.04 1.22 1.26 1aazB1 GLN 60 H -0.06 0.22 0.11 -0.55 8.47 8.19 1aazB1 GLN 60 HE21 -0.70 0.01 -0.05 -0.04 6.97 6.18 1aazB1 GLN 60 HE22 -0.40 -0.01 -0.04 -0.04 7.69 7.20 1aazB1 GLN 60 HA -0.05 0.19 0.64 -0.75 4.36 4.39 1aazB1 GLN 60 HB2 -0.09 0.06 -0.06 -0.04 2.15 2.02 1aazB1 GLN 60 HB3 -0.12 -0.00 0.06 -0.04 2.02 1.92 1aazB1 GLN 60 HG2 -0.07 0.03 0.10 -0.04 2.40 2.42 1aazB1 GLN 60 HG3 -0.12 0.00 -0.01 -0.04 2.39 2.22 1aazB1 ILE 61 H -0.03 0.02 -0.13 -0.55 8.25 7.56 1aazB1 ILE 61 HA 0.00 0.18 0.43 -0.75 4.18 4.04 1aazB1 ILE 61 HB -0.02 -0.04 0.08 -0.04 1.89 1.87 1aazB1 ILE 61 HG12 0.02 0.04 -0.03 -0.04 1.49 1.47 1aazB1 ILE 61 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 1aazB1 ILE 61 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1aazB1 ILE 61 HD13 0.01 0.01 -0.01 -0.04 0.88 0.84 1aazB1 GLY 62 H -0.00 0.01 -0.10 -0.55 8.43 7.80 1aazB1 GLY 62 HA2 0.02 0.15 0.40 -0.51 4.01 4.07 1aazB1 GLY 62 HA3 0.01 0.00 0.30 -0.51 4.01 3.81 1aazB1 LEU 63 H 0.02 0.31 -0.84 -0.55 8.37 7.31 1aazB1 LEU 63 HA 0.01 0.08 0.07 -0.75 4.35 3.76 1aazB1 LEU 63 HB2 -0.01 -0.15 -0.17 -0.04 1.64 1.27 1aazB1 LEU 63 HB3 -0.00 0.06 -0.06 -0.04 1.64 1.60 1aazB1 LEU 63 HG -0.01 0.22 -0.08 -0.04 1.64 1.73 1aazB1 LEU 63 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1aazB1 LEU 63 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.73 1aazB1 THR 64 H 0.03 0.11 0.18 -0.55 8.28 8.05 1aazB1 THR 64 HA 0.11 0.12 0.74 -0.75 4.39 4.60 1aazB1 THR 64 HB 0.09 -0.01 0.13 -0.04 4.32 4.48 1aazB1 THR 64 HG23 0.05 0.02 0.07 -0.04 1.22 1.32 1aazB1 MET 65 H 0.18 0.17 0.23 -0.55 8.47 8.51 1aazB1 MET 65 HA 0.02 0.16 0.58 -0.75 4.52 4.53 1aazB1 MET 65 HB2 0.12 -0.03 0.12 -0.04 2.15 2.32 1aazB1 MET 65 HB3 -0.04 -0.10 0.07 -0.04 2.03 1.92 1aazB1 MET 65 HG2 -0.01 0.15 -0.29 -0.04 2.63 2.43 1aazB1 MET 65 HG3 -0.27 -0.02 -0.06 -0.04 2.56 2.17 1aazB1 MET 65 HE3 -0.06 0.05 -0.14 -0.04 2.10 1.91 1aazB1 PRO 66 HA 0.03 0.19 0.49 -0.51 4.44 4.65 1aazB1 PRO 66 HB2 0.09 0.12 -0.04 -0.04 2.28 2.41 1aazB1 PRO 66 HB3 0.14 -0.10 0.06 -0.04 2.02 2.08 1aazB1 PRO 66 HG2 0.08 0.05 -0.14 -0.04 2.03 1.99 1aazB1 PRO 66 HG3 0.11 0.07 -0.02 -0.04 2.03 2.15 1aazB1 PRO 66 HD2 0.15 -0.03 0.41 -0.04 3.68 4.17 1aazB1 PRO 66 HD3 0.17 -0.08 -0.35 -0.04 3.65 3.35 1aazB1 GLN 67 H 0.10 0.53 0.29 -0.55 8.47 8.85 1aazB1 GLN 67 HE21 0.04 -0.11 0.00 -0.04 6.97 6.87 1aazB1 GLN 67 HE22 0.02 0.41 -0.06 -0.04 7.69 8.03 1aazB1 GLN 67 HA 0.00 0.12 0.68 -0.75 4.36 4.42 1aazB1 GLN 67 HB2 0.10 -0.07 0.19 -0.04 2.15 2.33 1aazB1 GLN 67 HB3 0.07 0.06 0.03 -0.04 2.02 2.13 1aazB1 GLN 67 HG2 0.01 0.08 -0.18 -0.04 2.40 2.28 1aazB1 GLN 67 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.28 1aazB1 VAL 68 H -0.14 0.51 0.30 -0.55 8.24 8.37 1aazB1 VAL 68 HA 0.15 0.34 1.12 -0.75 4.13 4.99 1aazB1 VAL 68 HB -0.09 -0.05 0.06 -0.04 2.12 2.00 1aazB1 VAL 68 HG13 0.10 0.02 -0.17 -0.04 0.97 0.88 1aazB1 VAL 68 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 1aazB1 PHE 69 H 0.32 0.71 0.39 -0.55 8.34 9.22 1aazB1 PHE 69 HA 0.03 0.16 0.95 -0.75 4.62 5.01 1aazB1 PHE 69 HB2 0.12 -0.04 0.14 -0.04 3.15 3.32 1aazB1 PHE 69 HB3 0.05 0.11 -0.04 -0.04 3.06 3.14 1aazB1 PHE 69 HD2 0.20 0.15 -0.18 -0.04 7.28 7.41 1aazB1 PHE 69 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.19 1aazB1 PHE 69 HZ -0.18 0.01 -0.13 -0.04 7.32 6.99 1aazB1 ALA 70 H 0.01 0.71 0.17 -0.55 8.40 8.74 1aazB1 ALA 70 HA -0.52 0.13 0.49 -0.75 4.34 3.69 1aazB1 ALA 70 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.25 1aazB1 PRO 71 HA -0.14 0.37 0.40 -0.51 4.44 4.56 1aazB1 PRO 71 HB2 -0.12 -0.06 -0.04 -0.04 2.28 2.01 1aazB1 PRO 71 HB3 -0.11 0.18 0.07 -0.04 2.02 2.12 1aazB1 PRO 71 HG2 -0.29 0.01 0.02 -0.04 2.03 1.73 1aazB1 PRO 71 HG3 -0.55 0.14 -0.12 -0.04 2.03 1.46 1aazB1 PRO 71 HD2 -0.46 0.05 0.15 -0.04 3.68 3.38 1aazB1 PRO 71 HD3 -1.85 0.10 0.16 -0.04 3.65 2.02 1aazB1 ASP 72 H -0.08 -0.00 -0.50 -0.55 8.40 7.27 1aazB1 ASP 72 HA -0.02 0.29 0.94 -0.75 4.63 5.09 1aazB1 ASP 72 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1aazB1 ASP 72 HB3 -0.01 0.05 0.00 -0.04 2.70 2.70 1aazB1 GLY 73 H 0.00 0.56 -0.21 -0.55 8.43 8.25 1aazB1 GLY 73 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 1aazB1 GLY 73 HA3 0.04 0.15 0.63 -0.51 4.01 4.33 1aazB1 SER 74 H 0.05 0.04 -0.33 -0.55 8.46 7.68 1aazB1 SER 74 HA 0.12 0.07 0.49 -0.75 4.49 4.41 1aazB1 SER 74 HB2 0.04 -0.09 0.03 -0.04 3.95 3.88 1aazB1 SER 74 HB3 0.04 0.12 -0.07 -0.04 3.93 3.97 1aazB1 HIS 75 H 0.17 0.15 0.22 -0.55 8.41 8.41 1aazB1 HIS 75 HA -0.44 0.07 0.68 -0.75 4.63 4.18 1aazB1 HIS 75 HB2 0.08 0.10 0.14 -0.04 3.26 3.55 1aazB1 HIS 75 HB3 -0.04 -0.01 0.19 -0.04 3.20 3.29 1aazB1 HIS 75 HD2 -1.55 0.03 -0.02 -0.04 6.97 5.39 1aazB1 HIS 75 HE1 -0.11 -0.06 -0.06 -0.04 7.75 7.47 1aazB1 ILE 76 H -0.51 0.53 0.43 -0.55 8.25 8.15 1aazB1 ILE 76 HA -0.28 0.15 0.79 -0.75 4.18 4.09 1aazB1 ILE 76 HB -0.28 0.04 0.04 -0.04 1.89 1.65 1aazB1 ILE 76 HG12 -0.29 0.02 -0.11 -0.04 1.49 1.06 1aazB1 ILE 76 HG13 -0.25 0.06 -0.17 -0.04 1.21 0.81 1aazB1 ILE 76 HG23 -0.19 -0.02 -0.29 -0.04 0.93 0.39 1aazB1 ILE 76 HD13 -0.57 -0.01 -0.17 -0.04 0.88 0.09 1aazB1 GLY 77 H -0.53 0.37 0.33 -0.55 8.43 8.05 1aazB1 GLY 77 HA2 -0.25 0.04 0.37 -0.51 4.01 3.66 1aazB1 GLY 77 HA3 -0.29 0.18 1.05 -0.51 4.01 4.44 1aazB1 GLY 78 H -0.10 0.11 0.13 -0.55 8.43 8.03 1aazB1 GLY 78 HA2 -0.02 0.46 0.41 -0.51 4.01 4.35 1aazB1 GLY 78 HA3 -0.07 -0.01 0.31 -0.51 4.01 3.73 1aazB1 PHE 79 H 0.02 0.24 0.11 -0.55 8.34 8.16 1aazB1 PHE 79 HA -0.07 0.12 0.39 -0.75 4.62 4.31 1aazB1 PHE 79 HB2 -0.04 0.11 0.17 -0.04 3.15 3.35 1aazB1 PHE 79 HB3 -0.30 -0.04 0.14 -0.04 3.06 2.81 1aazB1 PHE 79 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.11 1aazB1 PHE 79 HE2 0.01 0.07 -0.10 -0.04 7.38 7.31 1aazB1 PHE 79 HZ 0.01 0.06 -0.05 -0.04 7.32 7.30 1aazB1 ASP 80 H -0.18 0.08 -0.14 -0.55 8.40 7.60 1aazB1 ASP 80 HA -0.34 0.12 0.48 -0.75 4.63 4.14 1aazB1 ASP 80 HB2 -0.14 -0.07 0.08 -0.04 2.71 2.54 1aazB1 ASP 80 HB3 -0.12 0.09 -0.04 -0.04 2.70 2.59 1aazB1 GLN 81 H -0.14 0.05 -0.28 -0.55 8.47 7.55 1aazB1 GLN 81 HE21 -0.08 -0.05 0.07 -0.04 6.97 6.87 1aazB1 GLN 81 HE22 -0.18 0.49 0.18 -0.04 7.69 8.14 1aazB1 GLN 81 HA -0.09 0.09 0.38 -0.75 4.36 3.98 1aazB1 GLN 81 HB2 -0.14 -0.10 -0.05 -0.04 2.15 1.82 1aazB1 GLN 81 HB3 -0.14 0.09 -0.15 -0.04 2.02 1.78 1aazB1 GLN 81 HG2 -0.09 -0.11 0.02 -0.04 2.40 2.18 1aazB1 GLN 81 HG3 -0.12 0.01 0.11 -0.04 2.39 2.35 1aazB1 LEU 82 H -0.13 0.50 -0.24 -0.55 8.37 7.96 1aazB1 LEU 82 HA -0.06 0.05 0.31 -0.75 4.35 3.90 1aazB1 LEU 82 HB2 -0.05 0.04 -0.06 -0.04 1.64 1.53 1aazB1 LEU 82 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1aazB1 LEU 82 HG 0.21 0.04 -0.15 -0.04 1.64 1.70 1aazB1 LEU 82 HD13 -0.13 0.00 -0.08 -0.04 0.93 0.68 1aazB1 LEU 82 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1aazB1 ARG 83 H -0.31 0.51 -0.26 -0.55 8.46 7.84 1aazB1 ARG 83 HA -0.04 0.04 0.41 -0.75 4.34 3.99 1aazB1 ARG 83 HB2 -0.76 0.09 0.15 -0.04 1.90 1.33 1aazB1 ARG 83 HB3 -0.29 0.09 0.13 -0.04 1.80 1.69 1aazB1 ARG 83 HG2 -0.13 0.00 -0.05 -0.04 1.67 1.46 1aazB1 ARG 83 HG3 -0.13 0.01 0.03 -0.04 1.67 1.54 1aazB1 ARG 83 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1aazB1 ARG 83 HD3 -0.32 -0.03 -0.02 -0.04 3.22 2.81 1aazB1 GLU 84 H -0.10 0.38 -0.28 -0.55 8.60 8.05 1aazB1 GLU 84 HA -0.03 0.02 0.46 -0.75 4.29 3.99 1aazB1 GLU 84 HB2 -0.06 0.11 0.21 -0.04 2.09 2.31 1aazB1 GLU 84 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.88 1aazB1 GLU 84 HG2 -0.08 0.10 0.04 -0.04 2.34 2.35 1aazB1 GLU 84 HG3 -0.06 -0.07 -0.01 -0.04 2.34 2.17 1aazB1 TYR 85 H 0.04 0.47 -0.19 -0.55 8.29 8.06 1aazB1 TYR 85 HA -0.16 -0.01 0.37 -0.75 4.56 4.01 1aazB1 TYR 85 HB2 -0.18 -0.01 0.05 -0.04 3.06 2.88 1aazB1 TYR 85 HB3 -0.39 0.15 0.08 -0.04 2.98 2.78 1aazB1 TYR 85 HD2 -0.78 0.03 -0.12 -0.04 7.15 6.24 1aazB1 TYR 85 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.70 1aazB1 PHE 86 H 0.11 0.34 -0.47 -0.55 8.34 7.77 1aazB1 PHE 86 HA -0.01 0.16 0.80 -0.75 4.62 4.82 1aazB1 PHE 86 HB2 0.01 0.08 0.05 -0.04 3.15 3.25 1aazB1 PHE 86 HB3 0.01 -0.03 0.14 -0.04 3.06 3.15 1aazB1 PHE 86 HD2 0.04 0.10 -0.01 -0.04 7.28 7.37 1aazB1 PHE 86 HE2 -0.00 -0.04 -0.07 -0.04 7.38 7.23 1aazB1 PHE 86 HZ -0.29 -0.02 -0.07 -0.04 7.32 6.89 1aazB1 LYS 87 H -0.02 0.40 -0.48 -0.55 8.42 7.77 1aazB1 LYS 87 HA 0.03 0.09 0.25 -0.75 4.32 3.95 1aazB1 LYS 87 HB2 -0.03 0.13 0.11 -0.04 1.87 2.04 1aazB1 LYS 87 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 1aazB1 LYS 87 HG2 0.00 0.21 0.07 -0.04 1.46 1.70 1aazB1 LYS 87 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.37 1aazB1 LYS 87 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 1aazB1 LYS 87 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1aazB1 LYS 87 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 1aazB1 LYS 87 HE3 0.02 0.06 -0.08 -0.04 2.99 2.96