============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 8 0.900 42.040 58.343 21.412 -99.200 -91.000 TYR 11 0.840 52.350 52.638 29.854 -99.200 -91.000 TYR 29 0.840 44.329 44.142 14.410 -99.200 -91.000 PHE 32 1.000 44.700 44.646 24.224 -99.200 -91.000 PHE 35 1.000 38.414 43.765 24.455 -99.200 -91.000 PHE 54 1.000 52.332 54.466 24.988 -99.200 -91.000 PHE 57 1.000 41.338 49.632 21.822 -99.200 -91.000 PHE 73 1.000 44.873 36.691 27.789 -99.200 -91.000 PHE 75 1.000 50.323 39.533 24.123 -99.200 -91.000 TYR 76 0.840 54.157 36.644 22.750 -99.200 -91.000 TYR 84 0.840 40.989 54.484 30.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oiaA1 VAL 3 HA 0.00 -0.01 0.19 -0.75 4.13 3.56 1oiaA1 VAL 3 HB -0.00 -0.05 0.14 -0.04 2.12 2.17 1oiaA1 VAL 3 HG13 -0.03 0.01 0.03 -0.04 0.97 0.95 1oiaA1 VAL 3 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.94 1oiaA1 PRO 4 HA 0.02 0.15 0.80 -0.51 4.44 4.91 1oiaA1 PRO 4 HB2 0.04 0.06 -0.07 -0.04 2.28 2.27 1oiaA1 PRO 4 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1oiaA1 PRO 4 HG2 0.04 -0.01 -0.10 -0.04 2.03 1.91 1oiaA1 PRO 4 HG3 0.02 0.03 -0.01 -0.04 2.03 2.03 1oiaA1 PRO 4 HD2 0.04 0.01 0.14 -0.04 3.68 3.82 1oiaA1 PRO 4 HD3 0.02 0.29 0.14 -0.04 3.65 4.07 1oiaA1 GLU 5 H 0.05 0.13 0.11 -0.55 8.60 8.34 1oiaA1 GLU 5 HA 0.21 0.07 0.63 -0.75 4.29 4.45 1oiaA1 GLU 5 HB2 0.08 0.04 0.13 -0.04 2.09 2.31 1oiaA1 GLU 5 HB3 0.05 -0.00 0.21 -0.04 1.99 2.21 1oiaA1 GLU 5 HG2 0.03 -0.11 -0.12 -0.04 2.34 2.09 1oiaA1 GLU 5 HG3 0.08 0.01 0.02 -0.04 2.34 2.40 1oiaA1 THR 6 H 0.24 0.25 -0.05 -0.55 8.28 8.18 1oiaA1 THR 6 HA 0.05 0.14 0.80 -0.75 4.39 4.63 1oiaA1 THR 6 HB 0.12 0.04 0.18 -0.04 4.32 4.62 1oiaA1 THR 6 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 1oiaA1 ARG 7 H -0.00 0.12 -0.27 -0.55 8.46 7.76 1oiaA1 ARG 7 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1oiaA1 ARG 7 HB2 -0.01 0.21 0.10 -0.04 1.90 2.15 1oiaA1 ARG 7 HB3 -0.05 0.02 0.09 -0.04 1.80 1.82 1oiaA1 ARG 7 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 1oiaA1 ARG 7 HG3 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1oiaA1 ARG 7 HD2 0.00 0.03 -0.11 -0.04 3.22 3.11 1oiaA1 ARG 7 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1oiaA1 PRO 8 HA -1.86 0.03 0.50 -0.51 4.44 2.61 1oiaA1 PRO 8 HB2 -0.22 -0.01 0.01 -0.04 2.28 2.02 1oiaA1 PRO 8 HB3 -0.32 0.03 0.05 -0.04 2.02 1.74 1oiaA1 PRO 8 HG2 -0.11 0.04 0.06 -0.04 2.03 1.98 1oiaA1 PRO 8 HG3 -0.16 0.05 0.07 -0.04 2.03 1.94 1oiaA1 PRO 8 HD2 -0.12 0.11 0.18 -0.04 3.68 3.81 1oiaA1 PRO 8 HD3 -0.11 0.02 0.07 -0.04 3.65 3.60 1oiaA1 ASN 9 H -0.62 0.29 0.27 -0.55 8.53 7.92 1oiaA1 ASN 9 HA 0.01 0.09 0.79 -0.75 4.76 4.90 1oiaA1 ASN 9 HB2 -0.02 0.31 -0.06 -0.04 2.88 3.07 1oiaA1 ASN 9 HB3 0.21 0.05 0.13 -0.04 2.79 3.14 1oiaA1 ASN 9 HD21 0.08 -0.17 -0.09 -0.04 7.03 6.81 1oiaA1 ASN 9 HD22 0.08 0.40 0.05 -0.04 7.74 8.23 1oiaA1 HIS 10 H 0.45 0.19 0.16 -0.55 8.41 8.66 1oiaA1 HIS 10 HA 0.12 0.11 0.67 -0.75 4.63 4.78 1oiaA1 HIS 10 HB2 0.12 0.14 -0.18 -0.04 3.26 3.30 1oiaA1 HIS 10 HB3 0.05 -0.12 -0.06 -0.04 3.20 3.03 1oiaA1 HIS 10 HD2 0.06 0.21 0.07 -0.04 6.97 7.27 1oiaA1 HIS 10 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1oiaA1 THR 11 H 0.14 0.07 -0.23 -0.55 8.28 7.72 1oiaA1 THR 11 HA -0.01 0.32 1.15 -0.75 4.39 5.10 1oiaA1 THR 11 HB 0.06 -0.07 0.08 -0.04 4.32 4.35 1oiaA1 THR 11 HG23 0.13 0.01 -0.24 -0.04 1.22 1.08 1oiaA1 ILE 12 H 0.05 0.55 0.35 -0.55 8.25 8.66 1oiaA1 ILE 12 HA 0.10 0.17 1.18 -0.75 4.18 4.88 1oiaA1 ILE 12 HB -0.10 0.11 -0.05 -0.04 1.89 1.81 1oiaA1 ILE 12 HG12 0.09 -0.00 0.05 -0.04 1.49 1.59 1oiaA1 ILE 12 HG13 -0.21 -0.15 0.07 -0.04 1.21 0.88 1oiaA1 ILE 12 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1oiaA1 ILE 12 HD13 -0.42 0.01 -0.15 -0.04 0.88 0.28 1oiaA1 TYR 13 H 0.09 0.87 0.30 -0.55 8.29 9.00 1oiaA1 TYR 13 HA -0.46 0.19 0.99 -0.75 4.56 4.53 1oiaA1 TYR 13 HB2 -0.06 -0.11 -0.02 -0.04 3.06 2.82 1oiaA1 TYR 13 HB3 -0.07 0.10 -0.04 -0.04 2.98 2.93 1oiaA1 TYR 13 HD2 -0.71 0.04 -0.05 -0.04 7.15 6.40 1oiaA1 TYR 13 HE2 -0.18 -0.02 -0.09 -0.04 6.85 6.52 1oiaA1 ILE 14 H -0.50 0.74 0.40 -0.55 8.25 8.34 1oiaA1 ILE 14 HA -0.37 0.33 1.13 -0.75 4.18 4.51 1oiaA1 ILE 14 HB -0.21 -0.10 0.07 -0.04 1.89 1.61 1oiaA1 ILE 14 HG12 -0.16 0.06 -0.24 -0.04 1.49 1.11 1oiaA1 ILE 14 HG13 -0.25 -0.09 -0.42 -0.04 1.21 0.41 1oiaA1 ILE 14 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.67 1oiaA1 ILE 14 HD13 -0.26 -0.01 -0.18 -0.04 0.88 0.38 1oiaA1 ASN 15 H -0.37 0.57 0.32 -0.55 8.53 8.50 1oiaA1 ASN 15 HA -0.19 0.39 0.77 -0.75 4.76 4.96 1oiaA1 ASN 15 HB2 -0.10 -0.11 0.24 -0.04 2.88 2.88 1oiaA1 ASN 15 HB3 -0.38 -0.01 -0.00 -0.04 2.79 2.36 1oiaA1 ASN 15 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 1oiaA1 ASN 15 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.71 1oiaA1 ASN 16 H -0.05 0.08 0.21 -0.55 8.53 8.23 1oiaA1 ASN 16 HA -0.01 -0.02 0.35 -0.75 4.76 4.32 1oiaA1 ASN 16 HB2 -0.02 -0.10 0.04 -0.04 2.88 2.76 1oiaA1 ASN 16 HB3 -0.00 0.16 0.39 -0.04 2.79 3.29 1oiaA1 ASN 16 HD21 0.01 -0.13 0.04 -0.04 7.03 6.91 1oiaA1 ASN 16 HD22 0.02 0.74 0.15 -0.04 7.74 8.60 1oiaA1 LEU 17 H -0.00 0.34 -0.05 -0.55 8.37 8.12 1oiaA1 LEU 17 HA 0.12 0.18 0.49 -0.75 4.35 4.39 1oiaA1 LEU 17 HB2 0.03 -0.14 -0.30 -0.04 1.64 1.19 1oiaA1 LEU 17 HB3 0.11 0.01 -0.16 -0.04 1.64 1.56 1oiaA1 LEU 17 HG -0.00 0.03 -0.43 -0.04 1.64 1.20 1oiaA1 LEU 17 HD13 0.02 -0.03 -0.42 -0.04 0.93 0.45 1oiaA1 LEU 17 HD23 0.21 0.01 -0.18 -0.04 0.89 0.89 1oiaA1 ASN 18 H 0.11 0.18 0.07 -0.55 8.53 8.34 1oiaA1 ASN 18 HA -0.00 0.04 0.50 -0.75 4.76 4.54 1oiaA1 ASN 18 HB2 0.03 0.21 0.16 -0.04 2.88 3.24 1oiaA1 ASN 18 HB3 -0.17 -0.08 0.13 -0.04 2.79 2.63 1oiaA1 ASN 18 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 1oiaA1 ASN 18 HD22 0.04 0.41 0.11 -0.04 7.74 8.26 1oiaA1 GLU 19 H -0.02 0.17 0.21 -0.55 8.60 8.41 1oiaA1 GLU 19 HA -0.02 0.21 0.21 -0.75 4.29 3.93 1oiaA1 GLU 19 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1oiaA1 GLU 19 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 1oiaA1 GLU 19 HG2 0.00 -0.03 -0.15 -0.04 2.34 2.12 1oiaA1 GLU 19 HG3 0.00 0.11 -0.18 -0.04 2.34 2.24 1oiaA1 LYS 20 H -0.06 0.03 -0.34 -0.55 8.42 7.50 1oiaA1 LYS 20 HA -0.04 0.11 0.36 -0.75 4.32 4.00 1oiaA1 LYS 20 HB2 -0.08 0.01 -0.04 -0.04 1.87 1.73 1oiaA1 LYS 20 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.78 1oiaA1 LYS 20 HG2 -0.03 0.02 -0.02 -0.04 1.46 1.40 1oiaA1 LYS 20 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 1oiaA1 LYS 20 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1oiaA1 LYS 20 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.63 1oiaA1 LYS 20 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1oiaA1 LYS 20 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1oiaA1 ILE 21 H -0.12 0.37 -0.50 -0.55 8.25 7.45 1oiaA1 ILE 21 HA -0.18 0.06 0.62 -0.75 4.18 3.93 1oiaA1 ILE 21 HB -0.26 0.16 0.00 -0.04 1.89 1.75 1oiaA1 ILE 21 HG12 -0.38 -0.07 -0.16 -0.04 1.49 0.84 1oiaA1 ILE 21 HG13 -1.24 0.01 -0.04 -0.04 1.21 -0.10 1oiaA1 ILE 21 HG23 -0.35 0.00 -0.15 -0.04 0.93 0.39 1oiaA1 ILE 21 HD13 -0.49 0.01 -0.12 -0.04 0.88 0.25 1oiaA1 LYS 22 H -0.07 0.10 0.16 -0.55 8.42 8.05 1oiaA1 LYS 22 HA -0.02 0.17 0.45 -0.75 4.32 4.16 1oiaA1 LYS 22 HB2 -0.02 0.01 0.19 -0.04 1.87 2.01 1oiaA1 LYS 22 HB3 -0.00 -0.15 0.03 -0.04 1.79 1.63 1oiaA1 LYS 22 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1oiaA1 LYS 22 HG3 -0.02 0.11 0.01 -0.04 1.46 1.52 1oiaA1 LYS 22 HD2 -0.02 -0.00 0.07 -0.04 1.69 1.70 1oiaA1 LYS 22 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.66 1oiaA1 LYS 22 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1oiaA1 LYS 22 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 1oiaA1 LYS 23 H 0.00 0.19 0.18 -0.55 8.42 8.24 1oiaA1 LYS 23 HA 0.03 0.15 0.15 -0.75 4.32 3.89 1oiaA1 LYS 23 HB2 0.02 -0.05 0.08 -0.04 1.87 1.87 1oiaA1 LYS 23 HB3 0.03 0.04 -0.02 -0.04 1.79 1.79 1oiaA1 LYS 23 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 1oiaA1 LYS 23 HG3 0.02 -0.03 -0.19 -0.04 1.46 1.21 1oiaA1 LYS 23 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.58 1oiaA1 LYS 23 HD3 0.01 0.09 -0.02 -0.04 1.68 1.71 1oiaA1 LYS 23 HE2 0.01 0.00 0.05 -0.04 2.99 3.02 1oiaA1 LYS 23 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1oiaA1 ASP 24 H 0.02 0.07 -0.17 -0.55 8.40 7.77 1oiaA1 ASP 24 HA 0.03 0.13 0.49 -0.75 4.63 4.52 1oiaA1 ASP 24 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1oiaA1 ASP 24 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1oiaA1 GLU 25 H 0.03 0.11 -0.14 -0.55 8.60 8.05 1oiaA1 GLU 25 HA 0.07 0.05 0.45 -0.75 4.29 4.11 1oiaA1 GLU 25 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 1oiaA1 GLU 25 HB3 0.01 0.13 0.09 -0.04 1.99 2.19 1oiaA1 GLU 25 HG2 0.18 0.00 -0.15 -0.04 2.34 2.33 1oiaA1 GLU 25 HG3 0.09 -0.00 0.05 -0.04 2.34 2.44 1oiaA1 LEU 26 H 0.06 0.46 -0.28 -0.55 8.37 8.06 1oiaA1 LEU 26 HA 0.26 0.02 0.28 -0.75 4.35 4.15 1oiaA1 LEU 26 HB2 0.03 0.05 -0.16 -0.04 1.64 1.52 1oiaA1 LEU 26 HB3 0.08 0.07 -0.02 -0.04 1.64 1.73 1oiaA1 LEU 26 HG 0.22 -0.04 -0.27 -0.04 1.64 1.51 1oiaA1 LEU 26 HD13 0.30 -0.01 -0.08 -0.04 0.93 1.10 1oiaA1 LEU 26 HD23 0.07 0.03 -0.13 -0.04 0.89 0.82 1oiaA1 LYS 27 H 0.10 0.47 -0.17 -0.55 8.42 8.27 1oiaA1 LYS 27 HA 0.12 0.03 0.47 -0.75 4.32 4.19 1oiaA1 LYS 27 HB2 0.07 0.05 0.14 -0.04 1.87 2.10 1oiaA1 LYS 27 HB3 0.07 0.13 0.19 -0.04 1.79 2.13 1oiaA1 LYS 27 HG2 0.07 -0.05 -0.17 -0.04 1.46 1.27 1oiaA1 LYS 27 HG3 0.06 0.04 0.06 -0.04 1.46 1.57 1oiaA1 LYS 27 HD2 0.03 -0.00 0.06 -0.04 1.69 1.74 1oiaA1 LYS 27 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1oiaA1 LYS 27 HE2 0.02 -0.01 0.12 -0.04 2.99 3.07 1oiaA1 LYS 27 HE3 0.03 0.04 0.12 -0.04 2.99 3.14 1oiaA1 LYS 28 H 0.11 0.44 -0.17 -0.55 8.42 8.24 1oiaA1 LYS 28 HA 0.12 0.04 0.44 -0.75 4.32 4.16 1oiaA1 LYS 28 HB2 0.10 0.08 0.13 -0.04 1.87 2.14 1oiaA1 LYS 28 HB3 0.08 -0.03 0.05 -0.04 1.79 1.84 1oiaA1 LYS 28 HG2 0.05 0.20 0.11 -0.04 1.46 1.77 1oiaA1 LYS 28 HG3 0.04 -0.06 -0.00 -0.04 1.46 1.40 1oiaA1 LYS 28 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1oiaA1 LYS 28 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1oiaA1 LYS 28 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1oiaA1 LYS 28 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1oiaA1 SER 29 H 0.23 0.52 -0.17 -0.55 8.46 8.50 1oiaA1 SER 29 HA 0.19 0.01 0.36 -0.75 4.49 4.31 1oiaA1 SER 29 HB2 0.44 0.08 0.12 -0.04 3.95 4.56 1oiaA1 SER 29 HB3 0.24 -0.04 -0.00 -0.04 3.93 4.08 1oiaA1 LEU 30 H 0.35 0.61 -0.15 -0.55 8.37 8.63 1oiaA1 LEU 30 HA 0.06 0.02 0.43 -0.75 4.35 4.11 1oiaA1 LEU 30 HB2 0.18 0.16 0.15 -0.04 1.64 2.09 1oiaA1 LEU 30 HB3 0.16 -0.07 -0.06 -0.04 1.64 1.63 1oiaA1 LEU 30 HG 0.29 0.12 0.02 -0.04 1.64 2.02 1oiaA1 LEU 30 HD13 0.09 -0.03 -0.18 -0.04 0.93 0.77 1oiaA1 LEU 30 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.64 1oiaA1 TYR 31 H 0.28 0.41 -0.36 -0.55 8.29 8.07 1oiaA1 TYR 31 HA 0.10 -0.03 0.34 -0.75 4.56 4.22 1oiaA1 TYR 31 HB2 0.06 0.07 0.13 -0.04 3.06 3.27 1oiaA1 TYR 31 HB3 0.06 0.15 0.16 -0.04 2.98 3.31 1oiaA1 TYR 31 HD2 0.03 0.02 -0.12 -0.04 7.15 7.03 1oiaA1 TYR 31 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1oiaA1 ALA 32 H 0.21 0.49 -0.11 -0.55 8.40 8.44 1oiaA1 ALA 32 HA 0.07 -0.02 0.40 -0.75 4.34 4.04 1oiaA1 ALA 32 HB3 0.09 0.05 0.10 -0.04 1.41 1.61 1oiaA1 ILE 33 H -0.02 0.35 -0.33 -0.55 8.25 7.69 1oiaA1 ILE 33 HA -0.21 0.15 0.83 -0.75 4.18 4.19 1oiaA1 ILE 33 HB -0.55 -0.01 0.04 -0.04 1.89 1.33 1oiaA1 ILE 33 HG12 -0.16 0.13 0.08 -0.04 1.49 1.50 1oiaA1 ILE 33 HG13 -0.64 0.08 -0.05 -0.04 1.21 0.56 1oiaA1 ILE 33 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.78 1oiaA1 ILE 33 HD13 -0.72 -0.02 -0.08 -0.04 0.88 0.01 1oiaA1 PHE 34 H -0.00 0.44 0.01 -0.55 8.34 8.23 1oiaA1 PHE 34 HA 0.24 0.17 0.74 -0.75 4.62 5.02 1oiaA1 PHE 34 HB2 -0.05 0.17 0.05 -0.04 3.15 3.28 1oiaA1 PHE 34 HB3 0.18 -0.08 -0.02 -0.04 3.06 3.10 1oiaA1 PHE 34 HD2 0.11 0.03 -0.01 -0.04 7.28 7.36 1oiaA1 PHE 34 HE2 -0.17 0.02 -0.12 -0.04 7.38 7.07 1oiaA1 PHE 34 HZ -0.12 0.03 -0.15 -0.04 7.32 7.05 1oiaA1 SER 35 H -0.20 0.54 0.00 -0.55 8.46 8.26 1oiaA1 SER 35 HA -0.15 0.08 0.33 -0.75 4.49 4.00 1oiaA1 SER 35 HB2 -0.28 -0.08 0.07 -0.04 3.95 3.62 1oiaA1 SER 35 HB3 -1.16 0.01 0.13 -0.04 3.93 2.87 1oiaA1 GLN 36 H -0.24 0.17 -0.57 -0.55 8.47 7.28 1oiaA1 GLN 36 HA -0.20 0.02 0.29 -0.75 4.36 3.71 1oiaA1 GLN 36 HB2 -0.45 -0.04 0.04 -0.04 2.15 1.66 1oiaA1 GLN 36 HB3 -0.33 0.01 0.01 -0.04 2.02 1.67 1oiaA1 GLN 36 HG2 -0.65 0.16 -0.14 -0.04 2.40 1.73 1oiaA1 GLN 36 HG3 -2.16 -0.01 -0.29 -0.04 2.39 -0.11 1oiaA1 GLN 36 HE21 -0.31 -0.09 0.02 -0.04 6.97 6.54 1oiaA1 GLN 36 HE22 -0.39 0.52 0.15 -0.04 7.69 7.93 1oiaA1 PHE 37 H 0.02 0.47 -0.49 -0.55 8.34 7.79 1oiaA1 PHE 37 HA -0.04 0.13 0.71 -0.75 4.62 4.66 1oiaA1 PHE 37 HB2 -0.01 0.11 0.01 -0.04 3.15 3.21 1oiaA1 PHE 37 HB3 -0.19 -0.05 0.15 -0.04 3.06 2.93 1oiaA1 PHE 37 HD2 0.10 0.03 -0.02 -0.04 7.28 7.35 1oiaA1 PHE 37 HE2 -0.14 0.03 -0.04 -0.04 7.38 7.19 1oiaA1 PHE 37 HZ -0.13 0.01 -0.06 -0.04 7.32 7.09 1oiaA1 GLY 38 H 0.08 0.48 -0.14 -0.55 8.43 8.30 1oiaA1 GLY 38 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 1oiaA1 GLY 38 HA3 0.10 0.05 0.79 -0.51 4.01 4.44 1oiaA1 GLN 39 H 0.13 0.07 0.16 -0.55 8.47 8.28 1oiaA1 GLN 39 HA 0.12 0.10 0.33 -0.75 4.36 4.16 1oiaA1 GLN 39 HB2 0.09 0.02 0.14 -0.04 2.15 2.35 1oiaA1 GLN 39 HB3 0.11 -0.11 0.16 -0.04 2.02 2.14 1oiaA1 GLN 39 HG2 0.10 0.14 -0.11 -0.04 2.40 2.49 1oiaA1 GLN 39 HG3 0.08 0.02 0.02 -0.04 2.39 2.47 1oiaA1 GLN 39 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.93 1oiaA1 GLN 39 HE22 0.07 0.13 -0.13 -0.04 7.69 7.71 1oiaA1 ILE 40 H 0.13 0.20 0.23 -0.55 8.25 8.26 1oiaA1 ILE 40 HA -0.07 0.10 0.87 -0.75 4.18 4.33 1oiaA1 ILE 40 HB 0.15 -0.02 0.12 -0.04 1.89 2.10 1oiaA1 ILE 40 HG12 -0.60 -0.02 -0.17 -0.04 1.49 0.66 1oiaA1 ILE 40 HG13 0.02 0.12 -0.20 -0.04 1.21 1.10 1oiaA1 ILE 40 HG23 -0.06 0.01 -0.23 -0.04 0.93 0.60 1oiaA1 ILE 40 HD13 -0.18 -0.01 -0.21 -0.04 0.88 0.43 1oiaA1 LEU 41 H -0.01 0.42 0.24 -0.55 8.37 8.47 1oiaA1 LEU 41 HA 0.04 0.08 0.70 -0.75 4.35 4.42 1oiaA1 LEU 41 HB2 -0.01 0.02 0.00 -0.04 1.64 1.61 1oiaA1 LEU 41 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.56 1oiaA1 LEU 41 HG 0.07 -0.08 -0.21 -0.04 1.64 1.38 1oiaA1 LEU 41 HD13 0.10 0.01 -0.12 -0.04 0.93 0.87 1oiaA1 LEU 41 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1oiaA1 ASP 42 H -0.07 0.36 0.20 -0.55 8.40 8.35 1oiaA1 ASP 42 HA -0.00 0.11 0.42 -0.75 4.63 4.40 1oiaA1 ASP 42 HB2 -0.02 0.01 -0.38 -0.04 2.71 2.27 1oiaA1 ASP 42 HB3 -0.03 -0.03 -0.20 -0.04 2.70 2.40 1oiaA1 ILE 43 H 0.01 0.24 0.13 -0.55 8.25 8.08 1oiaA1 ILE 43 HA -0.03 0.29 0.96 -0.75 4.18 4.65 1oiaA1 ILE 43 HB 0.05 -0.04 0.15 -0.04 1.89 2.01 1oiaA1 ILE 43 HG12 -0.08 0.03 -0.05 -0.04 1.49 1.36 1oiaA1 ILE 43 HG13 0.05 -0.11 -0.35 -0.04 1.21 0.76 1oiaA1 ILE 43 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1oiaA1 ILE 43 HD13 0.15 0.02 -0.10 -0.04 0.88 0.91 1oiaA1 LEU 44 H 0.08 0.54 0.25 -0.55 8.37 8.69 1oiaA1 LEU 44 HA 0.05 0.14 0.90 -0.75 4.35 4.68 1oiaA1 LEU 44 HB2 0.19 -0.07 0.17 -0.04 1.64 1.89 1oiaA1 LEU 44 HB3 0.06 0.00 -0.04 -0.04 1.64 1.62 1oiaA1 LEU 44 HG 0.00 -0.02 -0.13 -0.04 1.64 1.45 1oiaA1 LEU 44 HD13 -0.16 0.02 -0.06 -0.04 0.93 0.69 1oiaA1 LEU 44 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 1oiaA1 VAL 45 H 0.06 0.26 0.22 -0.55 8.24 8.23 1oiaA1 VAL 45 HA 0.10 0.24 0.83 -0.75 4.13 4.55 1oiaA1 VAL 45 HB 0.06 0.12 0.07 -0.04 2.12 2.33 1oiaA1 VAL 45 HG13 0.07 0.01 -0.17 -0.04 0.97 0.84 1oiaA1 VAL 45 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1oiaA1 SER 46 H 0.09 0.33 0.15 -0.55 8.46 8.48 1oiaA1 SER 46 HA 0.04 0.17 1.10 -0.75 4.49 5.04 1oiaA1 SER 46 HB2 0.06 0.03 -0.04 -0.04 3.95 3.97 1oiaA1 SER 46 HB3 0.07 0.07 0.06 -0.04 3.93 4.08 1oiaA1 ARG 47 H 0.02 0.12 0.15 -0.55 8.46 8.21 1oiaA1 ARG 47 HA 0.02 0.23 0.68 -0.75 4.34 4.52 1oiaA1 ARG 47 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1oiaA1 ARG 47 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 1oiaA1 ARG 47 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 1oiaA1 ARG 47 HG3 0.02 -0.02 0.04 -0.04 1.67 1.66 1oiaA1 ARG 47 HD2 0.01 0.00 0.03 -0.04 3.22 3.23 1oiaA1 ARG 47 HD3 0.01 0.04 0.05 -0.04 3.22 3.27 1oiaA1 SER 48 H 0.03 -0.07 -0.21 -0.55 8.46 7.67 1oiaA1 SER 48 HA 0.02 0.07 0.44 -0.75 4.49 4.26 1oiaA1 SER 48 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1oiaA1 SER 48 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 1oiaA1 LEU 49 H 0.02 0.10 0.15 -0.55 8.37 8.09 1oiaA1 LEU 49 HA 0.02 0.22 0.31 -0.75 4.35 4.14 1oiaA1 LEU 49 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 1oiaA1 LEU 49 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 1oiaA1 LEU 49 HG 0.01 0.01 -0.00 -0.04 1.64 1.62 1oiaA1 LEU 49 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 1oiaA1 LEU 49 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1oiaA1 LYS 50 H 0.03 0.04 -0.05 -0.55 8.42 7.88 1oiaA1 LYS 50 HA 0.03 0.17 0.56 -0.75 4.32 4.33 1oiaA1 LYS 50 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 1oiaA1 LYS 50 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 1oiaA1 LYS 50 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 1oiaA1 LYS 50 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 1oiaA1 LYS 50 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1oiaA1 LYS 50 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 1oiaA1 LYS 50 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 1oiaA1 LYS 50 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1oiaA1 MET 51 H 0.04 0.28 -0.97 -0.55 8.47 7.27 1oiaA1 MET 51 HA 0.09 0.15 0.71 -0.75 4.52 4.72 1oiaA1 MET 51 HB2 0.08 -0.16 -0.17 -0.04 2.15 1.85 1oiaA1 MET 51 HB3 0.06 0.25 -0.02 -0.04 2.03 2.29 1oiaA1 MET 51 HG2 0.12 -0.19 0.04 -0.04 2.63 2.56 1oiaA1 MET 51 HG3 0.11 0.14 0.13 -0.04 2.56 2.90 1oiaA1 MET 51 HE3 0.13 0.04 -0.15 -0.04 2.10 2.08 1oiaA1 ARG 52 H 0.04 0.14 -0.27 -0.55 8.46 7.82 1oiaA1 ARG 52 HA 0.02 0.11 0.18 -0.75 4.34 3.90 1oiaA1 ARG 52 HB2 0.02 -0.07 0.14 -0.04 1.90 1.96 1oiaA1 ARG 52 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 1oiaA1 ARG 52 HG2 0.02 0.02 0.10 -0.04 1.67 1.76 1oiaA1 ARG 52 HG3 0.02 0.20 0.17 -0.04 1.67 2.01 1oiaA1 ARG 52 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1oiaA1 ARG 52 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1oiaA1 GLY 53 H 0.02 0.06 -0.04 -0.55 8.43 7.93 1oiaA1 GLY 53 HA2 0.01 0.26 0.75 -0.51 4.01 4.53 1oiaA1 GLY 53 HA3 0.01 0.03 0.39 -0.51 4.01 3.92 1oiaA1 GLN 54 H 0.02 0.53 -0.30 -0.55 8.47 8.18 1oiaA1 GLN 54 HA -0.11 0.41 1.13 -0.75 4.36 5.03 1oiaA1 GLN 54 HB2 0.07 -0.02 -0.18 -0.04 2.15 1.98 1oiaA1 GLN 54 HB3 0.06 -0.02 -0.06 -0.04 2.02 1.96 1oiaA1 GLN 54 HG2 0.06 0.07 -0.02 -0.04 2.40 2.47 1oiaA1 GLN 54 HG3 0.01 -0.08 -0.34 -0.04 2.39 1.94 1oiaA1 GLN 54 HE21 0.09 0.29 0.01 -0.04 6.97 7.33 1oiaA1 GLN 54 HE22 0.07 -0.21 -0.29 -0.04 7.69 7.22 1oiaA1 ALA 55 H -0.26 0.57 0.41 -0.55 8.40 8.58 1oiaA1 ALA 55 HA 0.05 0.19 0.66 -0.75 4.34 4.49 1oiaA1 ALA 55 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 1oiaA1 PHE 56 H 0.22 0.53 0.35 -0.55 8.34 8.88 1oiaA1 PHE 56 HA 0.00 0.39 1.12 -0.75 4.62 5.37 1oiaA1 PHE 56 HB2 -0.02 -0.10 0.14 -0.04 3.15 3.13 1oiaA1 PHE 56 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.01 1oiaA1 PHE 56 HD2 0.04 0.04 -0.11 -0.04 7.28 7.21 1oiaA1 PHE 56 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1oiaA1 PHE 56 HZ -0.17 0.01 -0.07 -0.04 7.32 7.05 1oiaA1 VAL 57 H -0.07 0.69 0.32 -0.55 8.24 8.63 1oiaA1 VAL 57 HA -0.19 0.16 1.01 -0.75 4.13 4.35 1oiaA1 VAL 57 HB -0.46 -0.03 0.12 -0.04 2.12 1.70 1oiaA1 VAL 57 HG13 -0.84 0.00 -0.16 -0.04 0.97 -0.06 1oiaA1 VAL 57 HG23 -0.43 0.01 -0.17 -0.04 0.95 0.32 1oiaA1 ILE 58 H -0.24 0.72 0.31 -0.55 8.25 8.48 1oiaA1 ILE 58 HA -0.19 0.15 0.97 -0.75 4.18 4.35 1oiaA1 ILE 58 HB -0.12 -0.12 0.20 -0.04 1.89 1.82 1oiaA1 ILE 58 HG12 -0.14 -0.00 -0.15 -0.04 1.49 1.16 1oiaA1 ILE 58 HG13 -0.07 -0.08 -0.37 -0.04 1.21 0.65 1oiaA1 ILE 58 HG23 -0.23 0.00 -0.18 -0.04 0.93 0.47 1oiaA1 ILE 58 HD13 -0.08 0.00 -0.13 -0.04 0.88 0.63 1oiaA1 PHE 59 H 0.08 0.77 0.32 -0.55 8.34 8.95 1oiaA1 PHE 59 HA 0.03 0.10 1.01 -0.75 4.62 5.00 1oiaA1 PHE 59 HB2 0.05 0.10 0.10 -0.04 3.15 3.37 1oiaA1 PHE 59 HB3 0.06 -0.11 0.06 -0.04 3.06 3.03 1oiaA1 PHE 59 HD2 0.01 0.10 -0.23 -0.04 7.28 7.13 1oiaA1 PHE 59 HE2 -0.03 0.10 -0.17 -0.04 7.38 7.24 1oiaA1 PHE 59 HZ 0.01 0.03 -0.12 -0.04 7.32 7.20 1oiaA1 LYS 60 H 0.21 0.58 0.24 -0.55 8.42 8.89 1oiaA1 LYS 60 HA 0.18 0.07 0.56 -0.75 4.32 4.38 1oiaA1 LYS 60 HB2 0.11 0.03 0.09 -0.04 1.87 2.05 1oiaA1 LYS 60 HB3 0.12 -0.06 0.17 -0.04 1.79 1.98 1oiaA1 LYS 60 HG2 0.07 -0.03 -0.13 -0.04 1.46 1.33 1oiaA1 LYS 60 HG3 0.08 0.02 0.07 -0.04 1.46 1.58 1oiaA1 LYS 60 HD2 0.06 0.02 0.00 -0.04 1.69 1.74 1oiaA1 LYS 60 HD3 0.07 -0.02 0.02 -0.04 1.68 1.70 1oiaA1 LYS 60 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 1oiaA1 LYS 60 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1oiaA1 GLU 61 H 0.17 0.14 -0.01 -0.55 8.60 8.36 1oiaA1 GLU 61 HA 0.07 0.23 0.90 -0.75 4.29 4.74 1oiaA1 GLU 61 HB2 0.04 -0.04 0.13 -0.04 2.09 2.18 1oiaA1 GLU 61 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 1oiaA1 GLU 61 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 1oiaA1 GLU 61 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 1oiaA1 VAL 62 H 0.04 0.24 0.14 -0.55 8.24 8.11 1oiaA1 VAL 62 HA 0.11 0.13 0.33 -0.75 4.13 3.95 1oiaA1 VAL 62 HB -0.01 0.01 0.00 -0.04 2.12 2.08 1oiaA1 VAL 62 HG13 -0.04 0.02 -0.24 -0.04 0.97 0.67 1oiaA1 VAL 62 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1oiaA1 SER 63 H 0.00 0.05 -0.29 -0.55 8.46 7.68 1oiaA1 SER 63 HA -0.01 0.10 0.40 -0.75 4.49 4.23 1oiaA1 SER 63 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 1oiaA1 SER 63 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1oiaA1 SER 64 H -0.07 0.09 -0.22 -0.55 8.46 7.72 1oiaA1 SER 64 HA -0.17 0.20 0.63 -0.75 4.49 4.40 1oiaA1 SER 64 HB2 -0.21 0.03 0.12 -0.04 3.95 3.84 1oiaA1 SER 64 HB3 -0.48 0.05 -0.16 -0.04 3.93 3.30 1oiaA1 ALA 65 H -0.23 0.28 -0.18 -0.55 8.40 7.72 1oiaA1 ALA 65 HA -0.52 0.03 0.27 -0.75 4.34 3.38 1oiaA1 ALA 65 HB3 0.19 0.06 0.04 -0.04 1.41 1.65 1oiaA1 THR 66 H -0.02 0.40 -0.16 -0.55 8.28 7.95 1oiaA1 THR 66 HA 0.05 0.04 0.43 -0.75 4.39 4.15 1oiaA1 THR 66 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1oiaA1 THR 66 HG23 0.06 -0.00 -0.09 -0.04 1.22 1.14 1oiaA1 ASN 67 H -0.13 0.51 -0.08 -0.55 8.53 8.28 1oiaA1 ASN 67 HA -0.13 0.02 0.60 -0.75 4.76 4.49 1oiaA1 ASN 67 HB2 -0.12 0.15 0.20 -0.04 2.88 3.08 1oiaA1 ASN 67 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 1oiaA1 ASN 67 HD21 0.00 -0.10 0.02 -0.04 7.03 6.91 1oiaA1 ASN 67 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 1oiaA1 ALA 68 H -0.50 0.46 -0.32 -0.55 8.40 7.50 1oiaA1 ALA 68 HA -1.77 0.04 0.39 -0.75 4.34 2.25 1oiaA1 ALA 68 HB3 -0.25 0.01 0.04 -0.04 1.41 1.18 1oiaA1 LEU 69 H -0.25 0.55 -0.13 -0.55 8.37 7.99 1oiaA1 LEU 69 HA -0.12 0.01 0.29 -0.75 4.35 3.78 1oiaA1 LEU 69 HB2 -0.29 -0.02 -0.02 -0.04 1.64 1.27 1oiaA1 LEU 69 HB3 -0.26 0.07 0.12 -0.04 1.64 1.52 1oiaA1 LEU 69 HG -0.21 0.04 -0.12 -0.04 1.64 1.31 1oiaA1 LEU 69 HD13 -0.74 -0.02 -0.18 -0.04 0.93 -0.05 1oiaA1 LEU 69 HD23 -0.19 0.01 -0.26 -0.04 0.89 0.41 1oiaA1 ARG 70 H -0.17 0.43 -0.23 -0.55 8.46 7.93 1oiaA1 ARG 70 HA -0.07 0.06 0.46 -0.75 4.34 4.03 1oiaA1 ARG 70 HB2 -0.09 0.05 0.19 -0.04 1.90 2.01 1oiaA1 ARG 70 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 1oiaA1 ARG 70 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 1oiaA1 ARG 70 HG3 -0.06 0.05 0.04 -0.04 1.67 1.66 1oiaA1 ARG 70 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1oiaA1 ARG 70 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1oiaA1 SER 71 H -0.19 0.54 -0.11 -0.55 8.46 8.16 1oiaA1 SER 71 HA -0.00 0.05 0.43 -0.75 4.49 4.21 1oiaA1 SER 71 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1oiaA1 SER 71 HB3 0.12 -0.07 0.04 -0.04 3.93 3.98 1oiaA1 MET 72 H -0.09 0.40 -0.22 -0.55 8.47 8.02 1oiaA1 MET 72 HA 0.00 0.12 0.50 -0.75 4.52 4.40 1oiaA1 MET 72 HB2 0.03 0.17 0.01 -0.04 2.15 2.31 1oiaA1 MET 72 HB3 -0.12 -0.11 0.06 -0.04 2.03 1.82 1oiaA1 MET 72 HG2 -0.07 -0.00 -0.04 -0.04 2.63 2.48 1oiaA1 MET 72 HG3 -0.43 -0.05 -0.06 -0.04 2.56 1.98 1oiaA1 MET 72 HE3 -0.99 -0.02 -0.06 -0.04 2.10 0.99 1oiaA1 GLN 73 H -0.02 0.27 -0.29 -0.55 8.47 7.88 1oiaA1 GLN 73 HA 0.01 -0.05 0.55 -0.75 4.36 4.11 1oiaA1 GLN 73 HB2 -0.03 0.26 0.19 -0.04 2.15 2.53 1oiaA1 GLN 73 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1oiaA1 GLN 73 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 1oiaA1 GLN 73 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 1oiaA1 GLN 73 HE21 -0.07 0.43 0.23 -0.04 6.97 7.51 1oiaA1 GLN 73 HE22 -0.06 0.00 0.07 -0.04 7.69 7.66 1oiaA1 GLY 74 H 0.03 0.50 0.31 -0.55 8.43 8.73 1oiaA1 GLY 74 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 1oiaA1 GLY 74 HA3 0.03 0.05 0.38 -0.51 4.01 3.95 1oiaA1 PHE 75 H 0.18 0.54 -0.29 -0.55 8.34 8.22 1oiaA1 PHE 75 HA 0.00 0.07 0.20 -0.75 4.62 4.14 1oiaA1 PHE 75 HB2 -0.04 0.08 0.06 -0.04 3.15 3.21 1oiaA1 PHE 75 HB3 -0.04 -0.06 0.09 -0.04 3.06 3.01 1oiaA1 PHE 75 HD2 0.02 -0.03 -0.21 -0.04 7.28 7.02 1oiaA1 PHE 75 HE2 0.04 -0.07 -0.06 -0.04 7.38 7.25 1oiaA1 PHE 75 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.18 1oiaA1 PRO 76 HA -0.06 0.09 0.05 -0.51 4.44 4.01 1oiaA1 PRO 76 HB2 -0.26 -0.08 0.08 -0.04 2.28 1.98 1oiaA1 PRO 76 HB3 -0.13 0.04 -0.12 -0.04 2.02 1.78 1oiaA1 PRO 76 HG2 -0.24 -0.02 0.07 -0.04 2.03 1.79 1oiaA1 PRO 76 HG3 -0.16 0.13 0.06 -0.04 2.03 2.03 1oiaA1 PRO 76 HD2 -1.05 0.03 0.15 -0.04 3.68 2.77 1oiaA1 PRO 76 HD3 -0.33 0.18 0.18 -0.04 3.65 3.65 1oiaA1 PHE 77 H 0.19 0.80 0.17 -0.55 8.34 8.94 1oiaA1 PHE 77 HA 0.05 0.06 0.67 -0.75 4.62 4.65 1oiaA1 PHE 77 HB2 0.28 0.08 -0.09 -0.04 3.15 3.38 1oiaA1 PHE 77 HB3 0.15 0.12 0.14 -0.04 3.06 3.44 1oiaA1 PHE 77 HD2 0.17 0.02 -0.08 -0.04 7.28 7.35 1oiaA1 PHE 77 HE2 0.13 0.03 -0.15 -0.04 7.38 7.35 1oiaA1 PHE 77 HZ 0.20 -0.10 -0.28 -0.04 7.32 7.11 1oiaA1 TYR 78 H -0.54 0.17 0.11 -0.55 8.29 7.47 1oiaA1 TYR 78 HA -0.17 0.02 0.29 -0.75 4.56 3.95 1oiaA1 TYR 78 HB2 -0.17 0.16 0.15 -0.04 3.06 3.16 1oiaA1 TYR 78 HB3 -0.12 -0.02 0.21 -0.04 2.98 3.01 1oiaA1 TYR 78 HD2 -0.51 0.03 -0.11 -0.04 7.15 6.53 1oiaA1 TYR 78 HE2 -0.25 0.00 -0.06 -0.04 6.85 6.51 1oiaA1 ASP 79 H -0.06 0.13 -0.42 -0.55 8.40 7.51 1oiaA1 ASP 79 HA -0.05 0.02 0.07 -0.75 4.63 3.92 1oiaA1 ASP 79 HB2 -0.02 -0.09 -0.23 -0.04 2.71 2.33 1oiaA1 ASP 79 HB3 0.00 0.14 -0.03 -0.04 2.70 2.77 1oiaA1 LYS 80 H 0.06 0.18 -0.58 -0.55 8.42 7.53 1oiaA1 LYS 80 HA 0.02 0.15 0.79 -0.75 4.32 4.53 1oiaA1 LYS 80 HB2 0.05 0.01 -0.21 -0.04 1.87 1.68 1oiaA1 LYS 80 HB3 0.10 0.02 0.07 -0.04 1.79 1.94 1oiaA1 LYS 80 HG2 0.04 0.20 -0.06 -0.04 1.46 1.60 1oiaA1 LYS 80 HG3 0.02 -0.04 0.04 -0.04 1.46 1.45 1oiaA1 LYS 80 HD2 0.02 -0.08 -0.09 -0.04 1.69 1.50 1oiaA1 LYS 80 HD3 0.04 -0.05 -0.39 -0.04 1.68 1.24 1oiaA1 LYS 80 HE2 0.02 0.05 -0.07 -0.04 2.99 2.94 1oiaA1 LYS 80 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 1oiaA1 PRO 81 HA 0.02 0.16 -0.03 -0.51 4.44 4.08 1oiaA1 PRO 81 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.19 1oiaA1 PRO 81 HB3 -0.01 0.16 0.05 -0.04 2.02 2.17 1oiaA1 PRO 81 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1oiaA1 PRO 81 HG3 -0.01 0.00 0.06 -0.04 2.03 2.05 1oiaA1 PRO 81 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1oiaA1 PRO 81 HD3 -0.01 0.11 0.07 -0.04 3.65 3.78 1oiaA1 MET 82 H 0.10 0.40 0.06 -0.55 8.47 8.48 1oiaA1 MET 82 HA 0.04 0.24 0.57 -0.75 4.52 4.62 1oiaA1 MET 82 HB2 0.02 -0.00 0.01 -0.04 2.15 2.14 1oiaA1 MET 82 HB3 0.11 0.01 0.00 -0.04 2.03 2.11 1oiaA1 MET 82 HG2 0.14 0.16 0.16 -0.04 2.63 3.05 1oiaA1 MET 82 HG3 0.08 -0.03 -0.07 -0.04 2.56 2.50 1oiaA1 MET 82 HE3 -0.16 0.01 -0.05 -0.04 2.10 1.86 1oiaA1 ARG 83 H -0.04 0.55 0.26 -0.55 8.46 8.67 1oiaA1 ARG 83 HA -0.03 0.11 0.86 -0.75 4.34 4.52 1oiaA1 ARG 83 HB2 -0.03 0.06 0.01 -0.04 1.90 1.89 1oiaA1 ARG 83 HB3 -0.07 -0.06 0.04 -0.04 1.80 1.67 1oiaA1 ARG 83 HG2 -0.08 -0.06 -0.22 -0.04 1.67 1.27 1oiaA1 ARG 83 HG3 -0.04 0.07 -0.02 -0.04 1.67 1.63 1oiaA1 ARG 83 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 1oiaA1 ARG 83 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.17 1oiaA1 ILE 84 H -0.06 0.24 0.15 -0.55 8.25 8.04 1oiaA1 ILE 84 HA -0.16 0.29 1.04 -0.75 4.18 4.60 1oiaA1 ILE 84 HB -0.07 0.03 0.05 -0.04 1.89 1.86 1oiaA1 ILE 84 HG12 -0.02 0.00 -0.28 -0.04 1.49 1.15 1oiaA1 ILE 84 HG13 -0.01 -0.08 -0.45 -0.04 1.21 0.63 1oiaA1 ILE 84 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.56 1oiaA1 ILE 84 HD13 0.11 0.01 -0.31 -0.04 0.88 0.65 1oiaA1 GLN 85 H -0.09 0.65 0.34 -0.55 8.47 8.83 1oiaA1 GLN 85 HA -0.13 0.15 0.61 -0.75 4.36 4.24 1oiaA1 GLN 85 HB2 0.15 -0.00 -0.04 -0.04 2.15 2.22 1oiaA1 GLN 85 HB3 0.06 0.02 0.15 -0.04 2.02 2.22 1oiaA1 GLN 85 HG2 0.03 0.05 -0.02 -0.04 2.40 2.42 1oiaA1 GLN 85 HG3 -0.02 -0.05 -0.57 -0.04 2.39 1.71 1oiaA1 GLN 85 HE21 0.13 -0.05 -0.11 -0.04 6.97 6.90 1oiaA1 GLN 85 HE22 -0.04 -0.01 -0.24 -0.04 7.69 7.36 1oiaA1 TYR 86 H -0.11 0.14 0.13 -0.55 8.29 7.90 1oiaA1 TYR 86 HA 0.06 0.07 0.79 -0.75 4.56 4.73 1oiaA1 TYR 86 HB2 0.04 0.04 0.09 -0.04 3.06 3.18 1oiaA1 TYR 86 HB3 0.05 0.16 0.11 -0.04 2.98 3.26 1oiaA1 TYR 86 HD2 0.03 0.03 -0.01 -0.04 7.15 7.16 1oiaA1 TYR 86 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1oiaA1 ALA 87 H 0.23 0.58 0.30 -0.55 8.40 8.96 1oiaA1 ALA 87 HA 0.18 0.03 0.51 -0.75 4.34 4.30 1oiaA1 ALA 87 HB3 0.22 -0.03 -0.08 -0.04 1.41 1.49 1oiaA1 LYS 88 H 0.05 0.11 0.10 -0.55 8.42 8.13 1oiaA1 LYS 88 HA 0.04 0.20 0.84 -0.75 4.32 4.64 1oiaA1 LYS 88 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.87 1oiaA1 LYS 88 HB3 0.01 0.02 -0.08 -0.04 1.79 1.70 1oiaA1 LYS 88 HG2 0.04 0.12 -0.02 -0.04 1.46 1.56 1oiaA1 LYS 88 HG3 0.03 0.03 -0.05 -0.04 1.46 1.43 1oiaA1 LYS 88 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 1oiaA1 LYS 88 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1oiaA1 LYS 88 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1oiaA1 LYS 88 HE3 0.04 0.08 -0.01 -0.04 2.99 3.05 1oiaA1 THR 89 H 0.02 0.18 0.06 -0.55 8.28 7.99 1oiaA1 THR 89 HA 0.00 0.02 0.24 -0.75 4.39 3.90 1oiaA1 THR 89 HB -0.00 -0.01 0.14 -0.04 4.32 4.41 1oiaA1 THR 89 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1oiaA1 ASP 90 H -0.04 0.15 0.20 -0.55 8.40 8.15 1oiaA1 ASP 90 HA -0.03 0.16 0.31 -0.75 4.63 4.32 1oiaA1 ASP 90 HB2 -0.09 0.01 0.09 -0.04 2.71 2.68 1oiaA1 ASP 90 HB3 -0.07 -0.15 0.15 -0.04 2.70 2.60 1oiaA1 SER 91 H -0.05 0.16 0.08 -0.55 8.46 8.10 1oiaA1 SER 91 HA -0.03 0.14 0.04 -0.75 4.49 3.89 1oiaA1 SER 91 HB2 -0.02 0.04 0.07 -0.04 3.95 3.99 1oiaA1 SER 91 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.93 1oiaA1 ASP 92 H -0.11 0.04 -0.50 -0.55 8.40 7.28 1oiaA1 ASP 92 HA -0.07 0.18 0.25 -0.75 4.63 4.23 1oiaA1 ASP 92 HB2 -0.25 0.02 -0.04 -0.04 2.71 2.40 1oiaA1 ASP 92 HB3 -0.17 0.03 -0.02 -0.04 2.70 2.50