============================================================================= 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. PHE 9 1.000 118.550 124.362 -86.190 -99.200 -91.000 HIS 13 0.900 117.601 119.815 -94.158 -99.200 -91.000 TRP 33 1.040 108.538 124.677 -96.813 -99.200 -91.000 TRP6 33 1.020 109.704 123.682 -98.614 -99.200 -91.000 PHE 40 1.000 123.030 132.969 -88.938 -99.200 -91.000 HIS 51 0.900 104.604 126.588 -98.060 -99.200 -91.000 HIS 56 0.900 108.147 127.544-101.272 -99.200 -91.000 PHE 60 1.000 115.580 139.327-103.403 -99.200 -91.000 HIS 68 0.900 114.810 140.756 -86.764 -99.200 -91.000 PHE 73 1.000 112.222 139.536 -91.310 -99.200 -91.000 TYR 79 0.840 91.790 140.874 -90.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp0S1 PRO 1 HA -0.02 -0.15 0.22 -0.51 4.44 3.99 2qp0S1 PRO 1 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 2qp0S1 PRO 1 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 2qp0S1 PRO 1 HG2 -0.03 0.03 0.07 -0.04 2.03 2.07 2qp0S1 PRO 1 HG3 -0.01 -0.01 0.03 -0.04 2.03 1.99 2qp0S1 PRO 1 HD2 -0.01 0.00 0.02 -0.04 3.68 3.65 2qp0S1 PRO 1 HD3 -0.01 -0.01 0.03 -0.04 3.65 3.61 2qp0S1 ARG 2 H -0.02 0.06 0.10 -0.55 8.46 8.04 2qp0S1 ARG 2 HA -0.02 -0.00 0.37 -0.75 4.34 3.94 2qp0S1 ARG 2 HB2 -0.07 0.34 0.06 -0.04 1.90 2.19 2qp0S1 ARG 2 HB3 -0.05 0.01 0.24 -0.04 1.80 1.96 2qp0S1 ARG 2 HG2 -0.07 0.01 0.02 -0.04 1.67 1.59 2qp0S1 ARG 2 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 2qp0S1 ARG 2 HD2 -0.04 -0.02 -0.36 -0.04 3.22 2.76 2qp0S1 ARG 2 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.11 2qp0S1 SER 3 H -0.01 -0.01 0.06 -0.55 8.46 7.95 2qp0S1 SER 3 HA -0.00 0.19 0.54 -0.75 4.49 4.46 2qp0S1 SER 3 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 2qp0S1 SER 3 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 2qp0S1 LEU 4 H 0.01 -0.20 0.20 -0.55 8.37 7.83 2qp0S1 LEU 4 HA 0.02 0.07 0.28 -0.75 4.35 3.97 2qp0S1 LEU 4 HB2 0.03 0.11 -0.57 -0.04 1.64 1.18 2qp0S1 LEU 4 HB3 0.05 -0.03 -0.25 -0.04 1.64 1.36 2qp0S1 LEU 4 HG 0.06 0.05 0.11 -0.04 1.64 1.82 2qp0S1 LEU 4 HD13 0.12 -0.03 0.02 -0.04 0.93 1.00 2qp0S1 LEU 4 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2qp0S1 LYS 5 H 0.01 -0.16 0.14 -0.55 8.42 7.86 2qp0S1 LYS 5 HA 0.01 0.03 0.37 -0.75 4.32 3.97 2qp0S1 LYS 5 HB2 0.01 -0.27 0.24 -0.04 1.87 1.82 2qp0S1 LYS 5 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2qp0S1 LYS 5 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 2qp0S1 LYS 5 HG3 0.01 -0.14 -0.14 -0.04 1.46 1.15 2qp0S1 LYS 5 HD2 0.01 -0.01 -0.17 -0.04 1.69 1.47 2qp0S1 LYS 5 HD3 0.01 0.25 -0.47 -0.04 1.68 1.43 2qp0S1 LYS 5 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2qp0S1 LYS 5 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2qp0S1 LYS 6 H 0.02 0.19 0.26 -0.55 8.42 8.34 2qp0S1 LYS 6 HA 0.03 0.10 0.89 -0.75 4.32 4.59 2qp0S1 LYS 6 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 2qp0S1 LYS 6 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2qp0S1 LYS 6 HG2 0.01 -0.08 -0.11 -0.04 1.46 1.25 2qp0S1 LYS 6 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 2qp0S1 LYS 6 HD2 0.02 0.39 -0.58 -0.04 1.69 1.48 2qp0S1 LYS 6 HD3 0.01 -0.04 -0.13 -0.04 1.68 1.49 2qp0S1 LYS 6 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2qp0S1 LYS 6 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2qp0S1 GLY 7 H 0.06 0.11 0.06 -0.55 8.43 8.11 2qp0S1 GLY 7 HA2 0.07 0.00 0.27 -0.51 4.01 3.83 2qp0S1 GLY 7 HA3 0.06 0.20 0.99 -0.51 4.01 4.75 2qp0S1 PRO 8 HA 0.14 0.05 0.41 -0.51 4.44 4.53 2qp0S1 PRO 8 HB2 0.33 -0.01 0.12 -0.04 2.28 2.68 2qp0S1 PRO 8 HB3 0.18 0.08 0.02 -0.04 2.02 2.25 2qp0S1 PRO 8 HG2 0.15 0.05 0.06 -0.04 2.03 2.24 2qp0S1 PRO 8 HG3 0.09 0.09 0.02 -0.04 2.03 2.18 2qp0S1 PRO 8 HD2 0.10 0.12 0.17 -0.04 3.68 4.03 2qp0S1 PRO 8 HD3 0.08 -0.24 0.21 -0.04 3.65 3.66 2qp0S1 PHE 9 H 0.26 0.16 0.28 -0.55 8.34 8.48 2qp0S1 PHE 9 HA 0.07 0.10 0.69 -0.75 4.62 4.72 2qp0S1 PHE 9 HB2 0.04 0.08 0.08 -0.04 3.15 3.30 2qp0S1 PHE 9 HB3 0.05 0.01 0.17 -0.04 3.06 3.25 2qp0S1 PHE 9 HD2 0.03 0.04 -0.07 -0.04 7.28 7.25 2qp0S1 PHE 9 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 2qp0S1 PHE 9 HZ 0.02 -0.08 -0.09 -0.04 7.32 7.13 2qp0S1 ILE 10 H -0.45 0.25 0.19 -0.55 8.25 7.69 2qp0S1 ILE 10 HA -0.32 0.11 0.92 -0.75 4.18 4.14 2qp0S1 ILE 10 HB -0.14 -0.06 -0.12 -0.04 1.89 1.52 2qp0S1 ILE 10 HG12 -0.09 0.03 -0.12 -0.04 1.49 1.27 2qp0S1 ILE 10 HG13 0.20 0.03 -0.46 -0.04 1.21 0.94 2qp0S1 ILE 10 HG23 0.18 0.03 0.00 -0.04 0.93 1.10 2qp0S1 ILE 10 HD13 -0.15 -0.01 0.07 -0.04 0.88 0.74 2qp0S1 ASP 11 H -0.27 0.18 0.14 -0.55 8.40 7.90 2qp0S1 ASP 11 HA -0.26 0.10 0.48 -0.75 4.63 4.19 2qp0S1 ASP 11 HB2 0.04 -0.05 0.24 -0.04 2.71 2.89 2qp0S1 ASP 11 HB3 0.10 -0.03 0.06 -0.04 2.70 2.79 2qp0S1 LEU 12 H -0.19 0.24 0.27 -0.55 8.37 8.14 2qp0S1 LEU 12 HA -0.11 0.10 0.30 -0.75 4.35 3.89 2qp0S1 LEU 12 HB2 -0.09 0.10 0.15 -0.04 1.64 1.76 2qp0S1 LEU 12 HB3 -0.28 -0.06 0.19 -0.04 1.64 1.44 2qp0S1 LEU 12 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 2qp0S1 LEU 12 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 2qp0S1 LEU 12 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 2qp0S1 HIS 13 H -0.72 0.10 -0.16 -0.55 8.41 7.09 2qp0S1 HIS 13 HA 0.04 0.08 0.32 -0.75 4.63 4.32 2qp0S1 HIS 13 HB2 0.10 -0.05 0.00 -0.04 3.26 3.27 2qp0S1 HIS 13 HB3 0.09 0.08 0.05 -0.04 3.20 3.37 2qp0S1 HIS 13 HD2 0.11 -0.03 0.00 -0.04 6.97 7.01 2qp0S1 HIS 13 HE1 0.05 0.05 0.02 -0.04 7.75 7.83 2qp0S1 LEU 14 H 0.09 0.27 -0.30 -0.55 8.37 7.89 2qp0S1 LEU 14 HA 0.08 0.07 0.53 -0.75 4.35 4.28 2qp0S1 LEU 14 HB2 0.09 -0.09 0.09 -0.04 1.64 1.69 2qp0S1 LEU 14 HB3 0.06 0.06 0.18 -0.04 1.64 1.90 2qp0S1 LEU 14 HG 0.03 0.01 -0.53 -0.04 1.64 1.11 2qp0S1 LEU 14 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2qp0S1 LEU 14 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2qp0S1 LEU 15 H -0.02 0.37 -0.00 -0.55 8.37 8.18 2qp0S1 LEU 15 HA -0.01 0.04 0.44 -0.75 4.35 4.06 2qp0S1 LEU 15 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.52 2qp0S1 LEU 15 HB3 -0.07 0.04 -0.03 -0.04 1.64 1.54 2qp0S1 LEU 15 HG -0.06 -0.03 0.06 -0.04 1.64 1.57 2qp0S1 LEU 15 HD13 -0.16 0.00 -0.06 -0.04 0.93 0.67 2qp0S1 LEU 15 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 2qp0S1 LYS 16 H 0.01 0.47 -0.48 -0.55 8.42 7.87 2qp0S1 LYS 16 HA -0.00 0.04 0.41 -0.75 4.32 4.00 2qp0S1 LYS 16 HB2 0.02 -0.08 -0.13 -0.04 1.87 1.65 2qp0S1 LYS 16 HB3 0.06 0.22 0.11 -0.04 1.79 2.13 2qp0S1 LYS 16 HG2 0.03 0.02 -0.29 -0.04 1.46 1.18 2qp0S1 LYS 16 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 2qp0S1 LYS 16 HD2 0.07 -0.06 -0.05 -0.04 1.69 1.61 2qp0S1 LYS 16 HD3 0.09 0.02 -0.00 -0.04 1.68 1.74 2qp0S1 LYS 16 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2qp0S1 LYS 16 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 2qp0S1 LYS 17 H 0.03 0.30 -0.06 -0.55 8.42 8.13 2qp0S1 LYS 17 HA 0.01 0.14 0.74 -0.75 4.32 4.45 2qp0S1 LYS 17 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 2qp0S1 LYS 17 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 2qp0S1 LYS 17 HG2 0.05 0.10 0.12 -0.04 1.46 1.69 2qp0S1 LYS 17 HG3 0.04 0.01 0.05 -0.04 1.46 1.53 2qp0S1 LYS 17 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 2qp0S1 LYS 17 HD3 0.03 -0.02 -0.19 -0.04 1.68 1.46 2qp0S1 LYS 17 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 2qp0S1 LYS 17 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2qp0S1 VAL 18 H 0.01 0.44 0.11 -0.55 8.24 8.25 2qp0S1 VAL 18 HA -0.01 0.07 0.35 -0.75 4.13 3.78 2qp0S1 VAL 18 HB 0.00 0.03 0.12 -0.04 2.12 2.24 2qp0S1 VAL 18 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2qp0S1 VAL 18 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 2qp0S1 GLU 19 H -0.01 0.23 -0.61 -0.55 8.60 7.66 2qp0S1 GLU 19 HA -0.02 0.06 0.38 -0.75 4.29 3.96 2qp0S1 GLU 19 HB2 -0.03 0.26 0.14 -0.04 2.09 2.42 2qp0S1 GLU 19 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2qp0S1 GLU 19 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.23 2qp0S1 GLU 19 HG3 -0.02 -0.02 -0.13 -0.04 2.34 2.12 2qp0S1 LYS 20 H -0.01 0.27 -0.15 -0.55 8.42 7.97 2qp0S1 LYS 20 HA -0.01 0.03 0.46 -0.75 4.32 4.04 2qp0S1 LYS 20 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 2qp0S1 LYS 20 HB3 -0.00 0.12 0.21 -0.04 1.79 2.07 2qp0S1 LYS 20 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 2qp0S1 LYS 20 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 2qp0S1 LYS 20 HD2 -0.01 0.03 -0.56 -0.04 1.69 1.11 2qp0S1 LYS 20 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2qp0S1 LYS 20 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2qp0S1 LYS 20 HE3 -0.00 0.07 0.07 -0.04 2.99 3.08 2qp0S1 ALA 21 H -0.01 0.62 -0.17 -0.55 8.40 8.29 2qp0S1 ALA 21 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2qp0S1 ALA 21 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2qp0S1 VAL 22 H -0.02 0.45 -0.38 -0.55 8.24 7.73 2qp0S1 VAL 22 HA -0.03 -0.02 0.29 -0.75 4.13 3.62 2qp0S1 VAL 22 HB -0.02 0.16 0.14 -0.04 2.12 2.37 2qp0S1 VAL 22 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.83 2qp0S1 VAL 22 HG23 -0.02 0.11 0.15 -0.04 0.95 1.14 2qp0S1 GLU 23 H -0.02 0.26 -0.30 -0.55 8.60 8.00 2qp0S1 GLU 23 HA -0.01 0.11 0.72 -0.75 4.29 4.34 2qp0S1 GLU 23 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.04 2qp0S1 GLU 23 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 2qp0S1 GLU 23 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.28 2qp0S1 GLU 23 HG3 -0.01 0.14 -0.01 -0.04 2.34 2.42 2qp0S1 SER 24 H -0.01 0.82 0.19 -0.55 8.46 8.91 2qp0S1 SER 24 HA -0.01 -0.02 0.48 -0.75 4.49 4.19 2qp0S1 SER 24 HB2 -0.01 -0.08 0.03 -0.04 3.95 3.85 2qp0S1 SER 24 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.87 2qp0S1 GLY 25 H -0.02 0.76 -0.03 -0.55 8.43 8.59 2qp0S1 GLY 25 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.73 2qp0S1 GLY 25 HA3 -0.02 0.06 0.66 -0.51 4.01 4.20 2qp0S1 ASP 26 H -0.04 0.18 0.13 -0.55 8.40 8.13 2qp0S1 ASP 26 HA -0.05 0.12 0.89 -0.75 4.63 4.84 2qp0S1 ASP 26 HB2 -0.09 -0.01 -0.06 -0.04 2.71 2.50 2qp0S1 ASP 26 HB3 -0.06 0.01 -0.08 -0.04 2.70 2.52 2qp0S1 LYS 27 H -0.06 0.21 0.02 -0.55 8.42 8.03 2qp0S1 LYS 27 HA -0.07 0.08 0.47 -0.75 4.32 4.04 2qp0S1 LYS 27 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 2qp0S1 LYS 27 HB3 -0.03 0.16 0.02 -0.04 1.79 1.89 2qp0S1 LYS 27 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.33 2qp0S1 LYS 27 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2qp0S1 LYS 27 HD2 -0.02 0.00 -0.18 -0.04 1.69 1.45 2qp0S1 LYS 27 HD3 -0.03 0.06 -0.75 -0.04 1.68 0.93 2qp0S1 LYS 27 HE2 -0.02 0.16 -0.26 -0.04 2.99 2.82 2qp0S1 LYS 27 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.75 2qp0S1 LYS 28 H -0.03 0.08 0.11 -0.55 8.42 8.03 2qp0S1 LYS 28 HA -0.02 0.06 0.42 -0.75 4.32 4.02 2qp0S1 LYS 28 HB2 -0.02 0.07 0.07 -0.04 1.87 1.94 2qp0S1 LYS 28 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 2qp0S1 LYS 28 HG2 -0.03 -0.02 0.09 -0.04 1.46 1.46 2qp0S1 LYS 28 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 2qp0S1 LYS 28 HD2 -0.02 -0.08 0.10 -0.04 1.69 1.64 2qp0S1 LYS 28 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 2qp0S1 LYS 28 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2qp0S1 LYS 28 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2qp0S1 PRO 29 HA -0.01 0.20 0.26 -0.51 4.44 4.38 2qp0S1 PRO 29 HB2 0.01 -0.04 -0.24 -0.04 2.28 1.97 2qp0S1 PRO 29 HB3 0.08 0.05 -0.06 -0.04 2.02 2.05 2qp0S1 PRO 29 HG2 -0.03 -0.03 -0.09 -0.04 2.03 1.84 2qp0S1 PRO 29 HG3 0.01 0.05 -0.00 -0.04 2.03 2.04 2qp0S1 PRO 29 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 2qp0S1 PRO 29 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 2qp0S1 LEU 30 H -0.01 0.01 -0.10 -0.55 8.37 7.73 2qp0S1 LEU 30 HA -0.05 0.21 0.95 -0.75 4.35 4.70 2qp0S1 LEU 30 HB2 -0.01 -0.21 0.33 -0.04 1.64 1.70 2qp0S1 LEU 30 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 2qp0S1 LEU 30 HG -0.04 0.37 -0.07 -0.04 1.64 1.86 2qp0S1 LEU 30 HD13 -0.02 -0.05 -0.12 -0.04 0.93 0.70 2qp0S1 LEU 30 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2qp0S1 ARG 31 H -0.14 0.23 -0.02 -0.55 8.46 7.98 2qp0S1 ARG 31 HA -0.39 0.31 0.67 -0.75 4.34 4.18 2qp0S1 ARG 31 HB2 -0.28 -0.02 0.20 -0.04 1.90 1.76 2qp0S1 ARG 31 HB3 -0.90 -0.00 0.08 -0.04 1.80 0.94 2qp0S1 ARG 31 HG2 -0.38 -0.01 0.01 -0.04 1.67 1.25 2qp0S1 ARG 31 HG3 -0.51 0.05 -0.02 -0.04 1.67 1.15 2qp0S1 ARG 31 HD2 -0.15 -0.10 -0.31 -0.04 3.22 2.63 2qp0S1 ARG 31 HD3 -0.14 0.03 -0.04 -0.04 3.22 3.02 2qp0S1 THR 32 H -0.20 0.52 0.26 -0.55 8.28 8.30 2qp0S1 THR 32 HA -0.23 0.22 0.84 -0.75 4.39 4.46 2qp0S1 THR 32 HB 0.06 -0.18 0.02 -0.04 4.32 4.18 2qp0S1 THR 32 HG23 0.25 -0.03 0.05 -0.04 1.22 1.45 2qp0S1 TRP 33 H 0.51 0.10 0.17 -0.55 7.97 8.20 2qp0S1 TRP 33 HA 0.11 0.25 0.92 -0.75 4.62 5.14 2qp0S1 TRP 33 HB2 0.10 -0.01 0.05 -0.04 3.23 3.32 2qp0S1 TRP 33 HB3 0.09 0.05 0.19 -0.04 3.23 3.53 2qp0S1 TRP 33 HD1 0.21 0.05 -0.05 -0.04 7.22 7.39 2qp0S1 TRP 33 HE1 -0.23 0.01 -0.13 -0.04 10.20 9.81 2qp0S1 TRP 33 HE3 0.09 -0.11 -0.00 -0.04 7.59 7.52 2qp0S1 TRP 33 HZ2 0.03 0.02 -0.10 -0.04 7.44 7.35 2qp0S1 TRP 33 HZ3 0.04 0.05 0.01 -0.04 7.13 7.20 2qp0S1 TRP 33 HH2 0.05 0.03 -0.06 -0.04 7.19 7.17 2qp0S1 SER 34 H 0.20 0.12 0.06 -0.55 8.46 8.29 2qp0S1 SER 34 HA 0.19 0.09 0.48 -0.75 4.49 4.49 2qp0S1 SER 34 HB2 0.08 -0.09 0.26 -0.04 3.95 4.16 2qp0S1 SER 34 HB3 0.15 -0.04 0.18 -0.04 3.93 4.17 2qp0S1 ARG 35 H 0.15 0.15 -1.26 -0.55 8.46 6.96 2qp0S1 ARG 35 HA 0.09 0.02 -0.03 -0.75 4.34 3.67 2qp0S1 ARG 35 HB2 0.07 -0.06 -0.24 -0.04 1.90 1.63 2qp0S1 ARG 35 HB3 0.07 0.06 -0.03 -0.04 1.80 1.86 2qp0S1 ARG 35 HG2 0.15 0.03 0.03 -0.04 1.67 1.84 2qp0S1 ARG 35 HG3 0.12 -0.05 -0.20 -0.04 1.67 1.49 2qp0S1 ARG 35 HD2 0.08 -0.03 -0.02 -0.04 3.22 3.20 2qp0S1 ARG 35 HD3 0.05 -0.12 -0.11 -0.04 3.22 3.00 2qp0S1 ARG 36 H 0.14 0.02 -0.67 -0.55 8.46 7.40 2qp0S1 ARG 36 HA 0.10 0.08 0.51 -0.75 4.34 4.27 2qp0S1 ARG 36 HB2 0.18 -0.06 0.00 -0.04 1.90 1.98 2qp0S1 ARG 36 HB3 0.14 0.01 0.05 -0.04 1.80 1.97 2qp0S1 ARG 36 HG2 0.11 0.02 -0.03 -0.04 1.67 1.72 2qp0S1 ARG 36 HG3 0.16 0.08 0.06 -0.04 1.67 1.92 2qp0S1 ARG 36 HD2 0.13 -0.03 0.01 -0.04 3.22 3.29 2qp0S1 ARG 36 HD3 0.11 -0.00 0.00 -0.04 3.22 3.29 2qp0S1 SER 37 H 0.09 0.43 -0.02 -0.55 8.46 8.42 2qp0S1 SER 37 HA 0.10 0.22 0.75 -0.75 4.49 4.81 2qp0S1 SER 37 HB2 -0.06 0.14 0.37 -0.04 3.95 4.37 2qp0S1 SER 37 HB3 -0.19 -0.15 0.17 -0.04 3.93 3.72 2qp0S1 THR 38 H 0.02 0.25 0.15 -0.55 8.28 8.16 2qp0S1 THR 38 HA -0.03 0.08 0.68 -0.75 4.39 4.36 2qp0S1 THR 38 HB -0.34 -0.03 -0.09 -0.04 4.32 3.82 2qp0S1 THR 38 HG23 -0.23 0.03 -0.14 -0.04 1.22 0.84 2qp0S1 ILE 39 H -0.17 0.66 0.30 -0.55 8.25 8.49 2qp0S1 ILE 39 HA -0.03 0.04 0.72 -0.75 4.18 4.16 2qp0S1 ILE 39 HB -0.08 0.06 0.17 -0.04 1.89 2.01 2qp0S1 ILE 39 HG12 0.02 -0.09 -0.14 -0.04 1.49 1.23 2qp0S1 ILE 39 HG13 0.03 0.16 -0.08 -0.04 1.21 1.29 2qp0S1 ILE 39 HG23 -0.01 -0.04 0.00 -0.04 0.93 0.84 2qp0S1 ILE 39 HD13 -0.04 0.04 -0.08 -0.04 0.88 0.76 2qp0S1 PHE 40 H 0.13 0.19 0.13 -0.55 8.34 8.24 2qp0S1 PHE 40 HA 0.01 0.24 0.71 -0.75 4.62 4.83 2qp0S1 PHE 40 HB2 -0.01 -0.08 -0.05 -0.04 3.15 2.97 2qp0S1 PHE 40 HB3 -0.00 -0.01 0.07 -0.04 3.06 3.08 2qp0S1 PHE 40 HD2 -0.01 -0.06 -0.13 -0.04 7.28 7.05 2qp0S1 PHE 40 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.18 2qp0S1 PHE 40 HZ -0.01 0.02 -0.25 -0.04 7.32 7.04 2qp0S1 PRO 41 HA 0.04 0.08 0.43 -0.51 4.44 4.48 2qp0S1 PRO 41 HB2 0.04 0.07 0.02 -0.04 2.28 2.36 2qp0S1 PRO 41 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 2qp0S1 PRO 41 HG2 0.08 0.03 0.03 -0.04 2.03 2.13 2qp0S1 PRO 41 HG3 0.07 0.08 0.05 -0.04 2.03 2.19 2qp0S1 PRO 41 HD2 0.26 0.13 0.20 -0.04 3.68 4.22 2qp0S1 PRO 41 HD3 0.09 0.16 0.11 -0.04 3.65 3.98 2qp0S1 ASN 42 H 0.11 0.09 -0.37 -0.55 8.53 7.82 2qp0S1 ASN 42 HA 0.01 0.12 0.38 -0.75 4.76 4.52 2qp0S1 ASN 42 HB2 -0.01 0.06 0.08 -0.04 2.88 2.96 2qp0S1 ASN 42 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.76 2qp0S1 ASN 42 HD21 -0.05 -0.03 -0.14 -0.04 7.03 6.76 2qp0S1 ASN 42 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.60 2qp0S1 MET 43 H 0.06 0.26 -0.68 -0.55 8.47 7.56 2qp0S1 MET 43 HA -0.01 0.24 0.68 -0.75 4.52 4.68 2qp0S1 MET 43 HB2 0.06 -0.03 -0.01 -0.04 2.15 2.13 2qp0S1 MET 43 HB3 0.01 -0.04 0.11 -0.04 2.03 2.06 2qp0S1 MET 43 HG2 0.00 0.06 -0.15 -0.04 2.63 2.50 2qp0S1 MET 43 HG3 0.02 -0.01 -0.70 -0.04 2.56 1.83 2qp0S1 MET 43 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.01 2qp0S1 ILE 44 H 0.01 0.43 -0.18 -0.55 8.25 7.96 2qp0S1 ILE 44 HA -0.01 -0.03 0.33 -0.75 4.18 3.72 2qp0S1 ILE 44 HB 0.01 -0.10 0.09 -0.04 1.89 1.84 2qp0S1 ILE 44 HG12 -0.01 0.11 -0.35 -0.04 1.49 1.19 2qp0S1 ILE 44 HG13 -0.02 0.10 -0.41 -0.04 1.21 0.85 2qp0S1 ILE 44 HG23 -0.01 0.06 -0.04 -0.04 0.93 0.91 2qp0S1 ILE 44 HD13 -0.00 -0.05 -0.23 -0.04 0.88 0.56 2qp0S1 GLY 45 H -0.02 0.24 0.08 -0.55 8.43 8.19 2qp0S1 GLY 45 HA2 0.04 0.15 0.36 -0.51 4.01 4.05 2qp0S1 GLY 45 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.78 2qp0S1 LEU 46 H -0.07 0.15 -0.71 -0.55 8.37 7.19 2qp0S1 LEU 46 HA -0.23 0.10 0.32 -0.75 4.35 3.79 2qp0S1 LEU 46 HB2 -0.06 0.27 0.06 -0.04 1.64 1.87 2qp0S1 LEU 46 HB3 -0.10 -0.06 -0.09 -0.04 1.64 1.35 2qp0S1 LEU 46 HG -0.04 -0.07 0.01 -0.04 1.64 1.50 2qp0S1 LEU 46 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 2qp0S1 LEU 46 HD23 -0.06 -0.02 -0.34 -0.04 0.89 0.42 2qp0S1 THR 47 H -0.26 0.16 0.03 -0.55 8.28 7.67 2qp0S1 THR 47 HA -0.68 0.13 0.65 -0.75 4.39 3.74 2qp0S1 THR 47 HB -0.12 0.05 -0.09 -0.04 4.32 4.13 2qp0S1 THR 47 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 2qp0S1 ILE 48 H 0.25 0.37 0.09 -0.55 8.25 8.42 2qp0S1 ILE 48 HA 0.02 0.08 1.02 -0.75 4.18 4.54 2qp0S1 ILE 48 HB 0.08 0.40 0.19 -0.04 1.89 2.52 2qp0S1 ILE 48 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 2qp0S1 ILE 48 HG13 0.00 -0.02 -0.38 -0.04 1.21 0.77 2qp0S1 ILE 48 HG23 0.02 -0.03 0.00 -0.04 0.93 0.89 2qp0S1 ILE 48 HD13 0.03 0.06 -0.08 -0.04 0.88 0.86 2qp0S1 ALA 49 H -0.00 0.54 0.16 -0.55 8.40 8.55 2qp0S1 ALA 49 HA 0.04 0.24 0.38 -0.75 4.34 4.25 2qp0S1 ALA 49 HB3 -0.02 -0.01 -0.30 -0.04 1.41 1.04 2qp0S1 VAL 50 H 0.02 0.41 0.04 -0.55 8.24 8.16 2qp0S1 VAL 50 HA -0.08 0.05 0.63 -0.75 4.13 3.98 2qp0S1 VAL 50 HB 0.01 0.09 0.11 -0.04 2.12 2.29 2qp0S1 VAL 50 HG13 0.01 0.03 0.00 -0.04 0.97 0.97 2qp0S1 VAL 50 HG23 0.04 0.02 0.03 -0.04 0.95 1.00 2qp0S1 HIS 51 H -0.34 0.26 0.36 -0.55 8.41 8.15 2qp0S1 HIS 51 HA -0.41 0.29 0.72 -0.75 4.63 4.48 2qp0S1 HIS 51 HB2 -1.96 0.03 -0.05 -0.04 3.26 1.24 2qp0S1 HIS 51 HB3 -0.78 -0.02 0.07 -0.04 3.20 2.43 2qp0S1 HIS 51 HD2 -0.22 -0.04 -0.47 -0.04 6.97 6.20 2qp0S1 HIS 51 HE1 0.16 0.10 -0.14 -0.04 7.75 7.84 2qp0S1 ASN 52 H -0.46 0.18 0.28 -0.55 8.53 7.99 2qp0S1 ASN 52 HA -0.17 0.23 0.92 -0.75 4.76 5.00 2qp0S1 ASN 52 HB2 -0.09 -0.04 0.04 -0.04 2.88 2.74 2qp0S1 ASN 52 HB3 -0.09 0.11 -0.16 -0.04 2.79 2.61 2qp0S1 ASN 52 HD21 -0.03 -0.07 0.06 -0.04 7.03 6.95 2qp0S1 ASN 52 HD22 -0.04 0.28 0.27 -0.04 7.74 8.21 2qp0S1 GLY 53 H -1.45 0.00 0.04 -0.55 8.43 6.48 2qp0S1 GLY 53 HA2 -0.15 0.03 0.27 -0.51 4.01 3.66 2qp0S1 GLY 53 HA3 -0.12 0.21 0.73 -0.51 4.01 4.32 2qp0S1 ARG 54 H -0.11 0.04 0.08 -0.55 8.46 7.92 2qp0S1 ARG 54 HA 0.14 0.21 0.85 -0.75 4.34 4.78 2qp0S1 ARG 54 HB2 0.03 -0.07 0.18 -0.04 1.90 1.99 2qp0S1 ARG 54 HB3 0.06 0.03 0.01 -0.04 1.80 1.85 2qp0S1 ARG 54 HG2 0.04 0.02 -0.03 -0.04 1.67 1.65 2qp0S1 ARG 54 HG3 0.01 -0.03 -0.15 -0.04 1.67 1.46 2qp0S1 ARG 54 HD2 0.01 0.11 -0.02 -0.04 3.22 3.27 2qp0S1 ARG 54 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2qp0S1 GLN 55 H 0.08 0.14 0.21 -0.55 8.47 8.35 2qp0S1 GLN 55 HA 0.22 0.21 0.71 -0.75 4.36 4.74 2qp0S1 GLN 55 HB2 0.09 -0.04 -0.14 -0.04 2.15 2.02 2qp0S1 GLN 55 HB3 0.09 0.10 -0.10 -0.04 2.02 2.07 2qp0S1 GLN 55 HG2 0.12 0.10 0.06 -0.04 2.40 2.64 2qp0S1 GLN 55 HG3 0.08 0.02 -0.01 -0.04 2.39 2.43 2qp0S1 GLN 55 HE21 0.13 0.02 0.05 -0.04 6.97 7.12 2qp0S1 GLN 55 HE22 0.16 0.06 0.07 -0.04 7.69 7.94 2qp0S1 HIS 56 H 0.27 0.17 0.05 -0.55 8.41 8.36 2qp0S1 HIS 56 HA -0.01 0.22 0.30 -0.75 4.63 4.39 2qp0S1 HIS 56 HB2 -0.08 -0.06 0.06 -0.04 3.26 3.14 2qp0S1 HIS 56 HB3 -0.14 0.18 -0.39 -0.04 3.20 2.82 2qp0S1 HIS 56 HD2 -0.67 0.27 0.20 -0.04 6.97 6.73 2qp0S1 HIS 56 HE1 -0.09 0.02 -0.09 -0.04 7.75 7.54 2qp0S1 VAL 57 H -0.00 0.69 0.27 -0.55 8.24 8.65 2qp0S1 VAL 57 HA 0.02 0.06 0.51 -0.75 4.13 3.96 2qp0S1 VAL 57 HB 0.00 0.05 -0.01 -0.04 2.12 2.12 2qp0S1 VAL 57 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 2qp0S1 VAL 57 HG23 0.00 0.04 0.16 -0.04 0.95 1.11 2qp0S1 PRO 58 HA 0.04 0.32 0.80 -0.51 4.44 5.10 2qp0S1 PRO 58 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.25 2qp0S1 PRO 58 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 2qp0S1 PRO 58 HG2 -0.06 0.00 0.21 -0.04 2.03 2.14 2qp0S1 PRO 58 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.09 2qp0S1 PRO 58 HD2 -0.00 0.01 0.28 -0.04 3.68 3.93 2qp0S1 PRO 58 HD3 0.02 0.28 0.34 -0.04 3.65 4.25 2qp0S1 VAL 59 H 0.08 0.45 0.27 -0.55 8.24 8.49 2qp0S1 VAL 59 HA -0.17 0.08 0.77 -0.75 4.13 4.06 2qp0S1 VAL 59 HB -0.05 -0.03 -0.06 -0.04 2.12 1.93 2qp0S1 VAL 59 HG13 -0.02 0.04 -0.20 -0.04 0.97 0.75 2qp0S1 VAL 59 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 2qp0S1 PHE 60 H -0.12 0.14 0.15 -0.55 8.34 7.96 2qp0S1 PHE 60 HA -0.06 0.31 0.85 -0.75 4.62 4.97 2qp0S1 PHE 60 HB2 -0.05 -0.10 0.08 -0.04 3.15 3.03 2qp0S1 PHE 60 HB3 -0.05 0.06 -0.06 -0.04 3.06 2.97 2qp0S1 PHE 60 HD2 -0.03 -0.07 -0.26 -0.04 7.28 6.87 2qp0S1 PHE 60 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 2qp0S1 PHE 60 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 2qp0S1 VAL 61 H 0.03 0.18 0.15 -0.55 8.24 8.04 2qp0S1 VAL 61 HA -0.17 0.10 0.43 -0.75 4.13 3.74 2qp0S1 VAL 61 HB -0.03 -0.24 0.10 -0.04 2.12 1.90 2qp0S1 VAL 61 HG13 -0.10 0.07 -0.21 -0.04 0.97 0.70 2qp0S1 VAL 61 HG23 -0.03 0.04 0.02 -0.04 0.95 0.93 2qp0S1 THR 62 H -0.15 0.04 0.18 -0.55 8.28 7.80 2qp0S1 THR 62 HA -0.03 0.32 0.83 -0.75 4.39 4.76 2qp0S1 THR 62 HB -0.07 -0.34 0.13 -0.04 4.32 4.00 2qp0S1 THR 62 HG23 -0.02 -0.05 0.14 -0.04 1.22 1.24 2qp0S1 ASP 63 H -0.02 0.23 0.15 -0.55 8.40 8.21 2qp0S1 ASP 63 HA -0.00 0.14 0.39 -0.75 4.63 4.41 2qp0S1 ASP 63 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 2qp0S1 ASP 63 HB3 0.00 0.02 0.01 -0.04 2.70 2.68 2qp0S1 GLU 64 H -0.02 -0.17 -0.42 -0.55 8.60 7.44 2qp0S1 GLU 64 HA 0.03 0.27 0.92 -0.75 4.29 4.75 2qp0S1 GLU 64 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 2qp0S1 GLU 64 HB3 0.05 0.07 0.07 -0.04 1.99 2.13 2qp0S1 GLU 64 HG2 0.02 0.07 -0.06 -0.04 2.34 2.32 2qp0S1 GLU 64 HG3 0.01 0.09 -0.30 -0.04 2.34 2.11 2qp0S1 MET 65 H -0.07 -0.13 -0.12 -0.55 8.47 7.60 2qp0S1 MET 65 HA -0.14 0.14 0.31 -0.75 4.52 4.08 2qp0S1 MET 65 HB2 -0.25 -0.00 0.19 -0.04 2.15 2.04 2qp0S1 MET 65 HB3 -0.25 -0.24 0.20 -0.04 2.03 1.70 2qp0S1 MET 65 HG2 -1.05 0.07 0.10 -0.04 2.63 1.72 2qp0S1 MET 65 HG3 -1.30 0.03 0.04 -0.04 2.56 1.29 2qp0S1 MET 65 HE3 -0.27 0.01 0.01 -0.04 2.10 1.81 2qp0S1 VAL 66 H 0.03 0.16 -1.38 -0.55 8.24 6.49 2qp0S1 VAL 66 HA -0.05 0.12 0.53 -0.75 4.13 3.98 2qp0S1 VAL 66 HB -0.05 0.02 -0.25 -0.04 2.12 1.81 2qp0S1 VAL 66 HG13 -0.00 0.01 -0.42 -0.04 0.97 0.51 2qp0S1 VAL 66 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 2qp0S1 GLY 67 H 0.12 0.25 0.05 -0.55 8.43 8.31 2qp0S1 GLY 67 HA2 -0.08 0.11 0.40 -0.51 4.01 3.93 2qp0S1 GLY 67 HA3 -0.03 -0.01 0.38 -0.51 4.01 3.85 2qp0S1 HIS 68 H 0.17 0.29 -1.06 -0.55 8.41 7.26 2qp0S1 HIS 68 HA 0.02 0.17 0.83 -0.75 4.63 4.91 2qp0S1 HIS 68 HB2 0.53 0.05 -0.16 -0.04 3.26 3.64 2qp0S1 HIS 68 HB3 0.10 -0.05 0.06 -0.04 3.20 3.26 2qp0S1 HIS 68 HD2 -0.07 -0.03 -0.03 -0.04 6.97 6.78 2qp0S1 HIS 68 HE1 0.07 -0.01 -0.10 -0.04 7.75 7.65 2qp0S1 LYS 69 H 0.10 0.06 0.14 -0.55 8.42 8.16 2qp0S1 LYS 69 HA 0.06 0.19 0.52 -0.75 4.32 4.33 2qp0S1 LYS 69 HB2 0.05 -0.27 0.08 -0.04 1.87 1.69 2qp0S1 LYS 69 HB3 0.06 0.29 -0.09 -0.04 1.79 2.01 2qp0S1 LYS 69 HG2 0.02 -0.10 0.10 -0.04 1.46 1.44 2qp0S1 LYS 69 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 2qp0S1 LYS 69 HD2 0.06 0.27 -0.07 -0.04 1.69 1.91 2qp0S1 LYS 69 HD3 0.02 -0.05 -0.29 -0.04 1.68 1.32 2qp0S1 LYS 69 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2qp0S1 LYS 69 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 2qp0S1 LEU 70 H 0.09 0.73 0.18 -0.55 8.37 8.82 2qp0S1 LEU 70 HA 0.21 0.10 0.40 -0.75 4.35 4.30 2qp0S1 LEU 70 HB2 0.07 0.06 -0.06 -0.04 1.64 1.67 2qp0S1 LEU 70 HB3 0.09 -0.11 -0.15 -0.04 1.64 1.43 2qp0S1 LEU 70 HG 0.07 0.01 0.06 -0.04 1.64 1.74 2qp0S1 LEU 70 HD13 0.04 0.02 -0.06 -0.04 0.93 0.89 2qp0S1 LEU 70 HD23 0.05 -0.05 -0.15 -0.04 0.89 0.69 2qp0S1 GLY 71 H 0.10 0.01 -0.89 -0.55 8.43 7.10 2qp0S1 GLY 71 HA2 0.06 0.19 0.79 -0.51 4.01 4.54 2qp0S1 GLY 71 HA3 0.04 0.05 0.20 -0.51 4.01 3.80 2qp0S1 GLU 72 H -0.08 0.10 0.03 -0.55 8.60 8.10 2qp0S1 GLU 72 HA -0.12 0.04 0.29 -0.75 4.29 3.73 2qp0S1 GLU 72 HB2 -0.36 0.02 -0.01 -0.04 2.09 1.70 2qp0S1 GLU 72 HB3 -0.19 -0.01 0.11 -0.04 1.99 1.86 2qp0S1 GLU 72 HG2 -0.47 0.03 0.05 -0.04 2.34 1.90 2qp0S1 GLU 72 HG3 -1.58 0.04 -0.08 -0.04 2.34 0.67 2qp0S1 PHE 73 H -0.22 0.09 -0.58 -0.55 8.34 7.08 2qp0S1 PHE 73 HA -0.03 0.04 0.40 -0.75 4.62 4.28 2qp0S1 PHE 73 HB2 -0.02 0.05 -0.05 -0.04 3.15 3.10 2qp0S1 PHE 73 HB3 -0.03 -0.00 0.08 -0.04 3.06 3.07 2qp0S1 PHE 73 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.17 2qp0S1 PHE 73 HE2 -0.10 0.03 -0.12 -0.04 7.38 7.15 2qp0S1 PHE 73 HZ -0.61 -0.05 -0.10 -0.04 7.32 6.53 2qp0S1 ALA 74 H -0.01 0.39 -0.99 -0.55 8.40 7.25 2qp0S1 ALA 74 HA 0.02 0.05 0.43 -0.75 4.34 4.09 2qp0S1 ALA 74 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 2qp0S1 PRO 75 HA -0.02 -0.08 0.49 -0.51 4.44 4.32 2qp0S1 PRO 75 HB2 -0.00 0.09 0.00 -0.04 2.28 2.33 2qp0S1 PRO 75 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 2qp0S1 PRO 75 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 2qp0S1 PRO 75 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 2qp0S1 PRO 75 HD2 0.01 0.11 0.04 -0.04 3.68 3.80 2qp0S1 PRO 75 HD3 -0.00 0.14 0.11 -0.04 3.65 3.86 2qp0S1 THR 76 H -0.02 0.02 0.24 -0.55 8.28 7.97 2qp0S1 THR 76 HA -0.05 0.05 0.51 -0.75 4.39 4.14 2qp0S1 THR 76 HB -0.04 0.11 0.13 -0.04 4.32 4.48 2qp0S1 THR 76 HG23 -0.04 -0.03 0.20 -0.04 1.22 1.31 2qp0S1 ARG 77 H -0.01 -0.01 0.10 -0.55 8.46 7.98 2qp0S1 ARG 77 HA 0.00 0.02 0.35 -0.75 4.34 3.96 2qp0S1 ARG 77 HB2 0.01 0.04 -0.00 -0.04 1.90 1.91 2qp0S1 ARG 77 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 2qp0S1 ARG 77 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.60 2qp0S1 ARG 77 HG3 0.00 0.03 -0.19 -0.04 1.67 1.47 2qp0S1 ARG 77 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 2qp0S1 ARG 77 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.08 2qp0S1 THR 78 H 0.03 0.13 0.17 -0.55 8.28 8.06 2qp0S1 THR 78 HA 0.05 0.22 0.86 -0.75 4.39 4.76 2qp0S1 THR 78 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 2qp0S1 THR 78 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 2qp0S1 TYR 79 H 0.12 0.28 0.11 -0.55 8.29 8.25 2qp0S1 TYR 79 HA -0.00 0.10 0.93 -0.75 4.56 4.84 2qp0S1 TYR 79 HB2 -0.01 0.00 -0.14 -0.04 3.06 2.87 2qp0S1 TYR 79 HB3 -0.01 0.03 0.04 -0.04 2.98 3.00 2qp0S1 TYR 79 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.11 2qp0S1 TYR 79 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 2qp0S1 ARG 80 H -0.06 0.09 0.04 -0.55 8.46 7.98 2qp0S1 ARG 80 HA -0.24 0.04 0.19 -0.75 4.34 3.58 2qp0S1 ARG 80 HB2 -0.33 0.32 0.26 -0.04 1.90 2.11 2qp0S1 ARG 80 HB3 -0.26 -0.01 0.09 -0.04 1.80 1.58 2qp0S1 ARG 80 HG2 -1.73 -0.08 -0.17 -0.04 1.67 -0.35 2qp0S1 ARG 80 HG3 -1.02 0.05 -0.21 -0.04 1.67 0.45 2qp0S1 ARG 80 HD2 -0.37 -0.00 -0.03 -0.04 3.22 2.77 2qp0S1 ARG 80 HD3 -0.26 0.02 -0.01 -0.04 3.22 2.92