============================================================================= 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 16 1.000 85.770 149.535 -22.500 -99.200 -91.000 PHE 24 1.000 81.078 149.954 -33.556 -99.200 -91.000 TYR 42 0.840 89.769 147.155 -28.923 -99.200 -91.000 PHE 60 1.000 78.848 151.112 -28.554 -99.200 -91.000 TYR 83 0.840 49.214 146.278 -49.706 -99.200 -91.000 TRP 101 1.040 71.046 151.212 -40.796 -99.200 -91.000 TRP6 101 1.020 69.230 151.898 -39.444 -99.200 -91.000 HIS 140 0.900 62.818 155.888 -37.120 -99.200 -91.000 PHE 149 1.000 48.553 150.049 -46.661 -99.200 -91.000 HIS 151 0.900 52.178 149.615 -34.796 -99.200 -91.000 TYR 152 0.840 47.642 145.404 -38.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp0G1 ARG 2 HA 0.00 -0.13 0.18 -0.75 4.34 3.64 2qp0G1 ARG 2 HB2 0.00 -0.04 0.05 -0.04 1.90 1.86 2qp0G1 ARG 2 HB3 0.00 0.00 0.11 -0.04 1.80 1.87 2qp0G1 ARG 2 HG2 0.00 0.14 -0.22 -0.04 1.67 1.55 2qp0G1 ARG 2 HG3 -0.00 -0.06 -0.03 -0.04 1.67 1.54 2qp0G1 ARG 2 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2qp0G1 ARG 2 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2qp0G1 ARG 3 H 0.00 0.01 0.04 -0.55 8.46 7.95 2qp0G1 ARG 3 HA 0.00 0.07 0.36 -0.75 4.34 4.02 2qp0G1 ARG 3 HB2 0.00 0.01 0.20 -0.04 1.90 2.07 2qp0G1 ARG 3 HB3 0.00 -0.29 0.26 -0.04 1.80 1.73 2qp0G1 ARG 3 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 2qp0G1 ARG 3 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2qp0G1 ARG 3 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 2qp0G1 ARG 3 HD3 0.00 0.05 0.00 -0.04 3.22 3.24 2qp0G1 ARG 4 H 0.00 0.01 0.10 -0.55 8.46 8.01 2qp0G1 ARG 4 HA 0.00 0.03 0.42 -0.75 4.34 4.04 2qp0G1 ARG 4 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2qp0G1 ARG 4 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 2qp0G1 ARG 4 HG2 0.00 0.29 -0.02 -0.04 1.67 1.90 2qp0G1 ARG 4 HG3 0.00 -0.05 0.10 -0.04 1.67 1.68 2qp0G1 ARG 4 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2qp0G1 ARG 4 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 2qp0G1 VAL 5 H 0.00 0.06 0.18 -0.55 8.24 7.93 2qp0G1 VAL 5 HA 0.00 0.21 0.79 -0.75 4.13 4.38 2qp0G1 VAL 5 HB 0.00 -0.06 0.01 -0.04 2.12 2.03 2qp0G1 VAL 5 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 2qp0G1 VAL 5 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 2qp0G1 ILE 6 H -0.00 0.26 0.19 -0.55 8.25 8.14 2qp0G1 ILE 6 HA -0.00 0.14 0.83 -0.75 4.18 4.39 2qp0G1 ILE 6 HB -0.00 0.04 -0.03 -0.04 1.89 1.87 2qp0G1 ILE 6 HG12 -0.00 0.08 -0.30 -0.04 1.49 1.23 2qp0G1 ILE 6 HG13 -0.00 -0.03 -0.49 -0.04 1.21 0.65 2qp0G1 ILE 6 HG23 -0.00 0.00 0.01 -0.04 0.93 0.90 2qp0G1 ILE 6 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 2qp0G1 GLY 7 H -0.00 0.08 0.05 -0.55 8.43 8.01 2qp0G1 GLY 7 HA2 -0.00 0.20 0.72 -0.51 4.01 4.42 2qp0G1 GLY 7 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 2qp0G1 GLN 8 H -0.00 0.11 0.10 -0.55 8.47 8.13 2qp0G1 GLN 8 HA -0.01 0.14 0.65 -0.75 4.36 4.40 2qp0G1 GLN 8 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 2qp0G1 GLN 8 HB3 -0.00 -0.04 0.06 -0.04 2.02 1.99 2qp0G1 GLN 8 HG2 -0.01 -0.04 -0.12 -0.04 2.40 2.19 2qp0G1 GLN 8 HG3 -0.00 0.13 -0.38 -0.04 2.39 2.10 2qp0G1 GLN 8 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2qp0G1 GLN 8 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.54 2qp0G1 ARG 9 H -0.00 0.17 0.10 -0.55 8.46 8.18 2qp0G1 ARG 9 HA -0.00 0.01 0.42 -0.75 4.34 4.01 2qp0G1 ARG 9 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.99 2qp0G1 ARG 9 HB3 -0.00 0.08 0.03 -0.04 1.80 1.86 2qp0G1 ARG 9 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 2qp0G1 ARG 9 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 2qp0G1 ARG 9 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 2qp0G1 ARG 9 HD3 -0.00 0.01 0.00 -0.04 3.22 3.18 2qp0G1 LYS 10 H -0.00 0.10 0.23 -0.55 8.42 8.19 2qp0G1 LYS 10 HA 0.00 -0.00 0.29 -0.75 4.32 3.85 2qp0G1 LYS 10 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 2qp0G1 LYS 10 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2qp0G1 LYS 10 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.37 2qp0G1 LYS 10 HG3 0.00 0.00 -0.11 -0.04 1.46 1.32 2qp0G1 LYS 10 HD2 0.00 0.03 0.04 -0.04 1.69 1.71 2qp0G1 LYS 10 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2qp0G1 LYS 10 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2qp0G1 LYS 10 HE3 0.00 0.13 0.04 -0.04 2.99 3.12 2qp0G1 ILE 11 H 0.00 0.17 0.13 -0.55 8.25 8.00 2qp0G1 ILE 11 HA 0.00 0.12 0.73 -0.75 4.18 4.28 2qp0G1 ILE 11 HB 0.01 0.06 -0.13 -0.04 1.89 1.78 2qp0G1 ILE 11 HG12 0.00 0.00 -0.10 -0.04 1.49 1.35 2qp0G1 ILE 11 HG13 0.00 0.06 -0.17 -0.04 1.21 1.06 2qp0G1 ILE 11 HG23 0.00 0.05 -0.07 -0.04 0.93 0.87 2qp0G1 ILE 11 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 2qp0G1 LEU 12 H 0.01 0.13 0.09 -0.55 8.37 8.05 2qp0G1 LEU 12 HA 0.01 0.06 0.42 -0.75 4.35 4.08 2qp0G1 LEU 12 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 2qp0G1 LEU 12 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 2qp0G1 LEU 12 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 2qp0G1 LEU 12 HD13 0.02 0.01 -0.18 -0.04 0.93 0.74 2qp0G1 LEU 12 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 2qp0G1 PRO 13 HA 0.02 0.00 0.24 -0.51 4.44 4.19 2qp0G1 PRO 13 HB2 0.03 -0.11 -0.17 -0.04 2.28 1.99 2qp0G1 PRO 13 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 2qp0G1 PRO 13 HG2 0.02 0.07 -0.10 -0.04 2.03 1.98 2qp0G1 PRO 13 HG3 0.02 0.08 0.04 -0.04 2.03 2.12 2qp0G1 PRO 13 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2qp0G1 PRO 13 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 2qp0G1 ASP 14 H 0.03 -0.08 -0.28 -0.55 8.40 7.53 2qp0G1 ASP 14 HA 0.08 0.25 0.41 -0.75 4.63 4.62 2qp0G1 ASP 14 HB2 0.03 0.22 0.13 -0.04 2.71 3.05 2qp0G1 ASP 14 HB3 0.13 -0.42 0.14 -0.04 2.70 2.51 2qp0G1 PRO 15 HA 0.04 0.17 0.51 -0.51 4.44 4.64 2qp0G1 PRO 15 HB2 0.05 0.05 -0.00 -0.04 2.28 2.34 2qp0G1 PRO 15 HB3 0.05 0.09 0.09 -0.04 2.02 2.22 2qp0G1 PRO 15 HG2 0.23 -0.06 0.09 -0.04 2.03 2.25 2qp0G1 PRO 15 HG3 0.14 0.08 0.06 -0.04 2.03 2.27 2qp0G1 PRO 15 HD2 0.18 0.02 0.21 -0.04 3.68 4.05 2qp0G1 PRO 15 HD3 0.09 0.32 0.20 -0.04 3.65 4.21 2qp0G1 LYS 16 H 0.14 0.10 -0.13 -0.55 8.42 7.98 2qp0G1 LYS 16 HA -0.10 0.29 0.82 -0.75 4.32 4.59 2qp0G1 LYS 16 HB2 -0.41 -0.03 0.01 -0.04 1.87 1.40 2qp0G1 LYS 16 HB3 -0.62 -0.01 0.10 -0.04 1.79 1.22 2qp0G1 LYS 16 HG2 -0.36 -0.00 0.06 -0.04 1.46 1.12 2qp0G1 LYS 16 HG3 -0.20 0.06 0.07 -0.04 1.46 1.36 2qp0G1 LYS 16 HD2 -0.33 -0.03 -0.03 -0.04 1.69 1.26 2qp0G1 LYS 16 HD3 -0.18 0.02 -0.01 -0.04 1.68 1.47 2qp0G1 LYS 16 HE2 -0.09 -0.07 -0.24 -0.04 2.99 2.54 2qp0G1 LYS 16 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.81 2qp0G1 PHE 17 H 0.10 0.04 -0.49 -0.55 8.34 7.44 2qp0G1 PHE 17 HA -0.03 0.15 0.34 -0.75 4.62 4.33 2qp0G1 PHE 17 HB2 0.05 -0.01 -0.48 -0.04 3.15 2.68 2qp0G1 PHE 17 HB3 -0.01 -0.15 -0.16 -0.04 3.06 2.70 2qp0G1 PHE 17 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.28 2qp0G1 PHE 17 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 2qp0G1 PHE 17 HZ -0.01 -0.11 0.06 -0.04 7.32 7.22 2qp0G1 GLY 18 H 0.12 0.22 -0.03 -0.55 8.43 8.20 2qp0G1 GLY 18 HA2 0.06 0.19 0.30 -0.51 4.01 4.05 2qp0G1 GLY 18 HA3 0.06 0.14 0.45 -0.51 4.01 4.15 2qp0G1 SER 19 H 0.08 0.03 -0.08 -0.55 8.46 7.95 2qp0G1 SER 19 HA 0.01 0.31 0.94 -0.75 4.49 4.99 2qp0G1 SER 19 HB2 -0.08 0.18 -0.11 -0.04 3.95 3.90 2qp0G1 SER 19 HB3 -0.15 -0.03 0.07 -0.04 3.93 3.78 2qp0G1 GLU 20 H 0.00 0.40 0.12 -0.55 8.60 8.58 2qp0G1 GLU 20 HA 0.00 0.07 0.40 -0.75 4.29 4.02 2qp0G1 GLU 20 HB2 0.00 -0.03 0.17 -0.04 2.09 2.19 2qp0G1 GLU 20 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 2qp0G1 GLU 20 HG2 0.01 0.04 0.08 -0.04 2.34 2.44 2qp0G1 GLU 20 HG3 0.01 0.03 0.12 -0.04 2.34 2.46 2qp0G1 LEU 21 H -0.01 0.15 -0.08 -0.55 8.37 7.89 2qp0G1 LEU 21 HA 0.02 0.10 0.31 -0.75 4.35 4.03 2qp0G1 LEU 21 HB2 0.08 0.07 -0.03 -0.04 1.64 1.72 2qp0G1 LEU 21 HB3 0.03 0.05 0.07 -0.04 1.64 1.75 2qp0G1 LEU 21 HG -0.04 -0.14 -0.09 -0.04 1.64 1.33 2qp0G1 LEU 21 HD13 0.06 0.03 -0.06 -0.04 0.93 0.92 2qp0G1 LEU 21 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 2qp0G1 LEU 22 H -0.10 0.17 -1.01 -0.55 8.37 6.89 2qp0G1 LEU 22 HA -0.26 0.20 0.76 -0.75 4.35 4.30 2qp0G1 LEU 22 HB2 -0.36 -0.12 -0.01 -0.04 1.64 1.10 2qp0G1 LEU 22 HB3 -0.22 -0.03 -0.04 -0.04 1.64 1.32 2qp0G1 LEU 22 HG -1.50 0.07 -0.07 -0.04 1.64 0.09 2qp0G1 LEU 22 HD13 -0.70 -0.01 -0.11 -0.04 0.93 0.07 2qp0G1 LEU 22 HD23 -0.36 -0.01 -0.10 -0.04 0.89 0.38 2qp0G1 ALA 23 H -0.03 0.61 0.26 -0.55 8.40 8.69 2qp0G1 ALA 23 HA 0.01 -0.04 0.31 -0.75 4.34 3.86 2qp0G1 ALA 23 HB3 0.01 0.00 -0.04 -0.04 1.41 1.35 2qp0G1 LYS 24 H 0.02 0.33 -0.27 -0.55 8.42 7.95 2qp0G1 LYS 24 HA 0.00 0.06 0.41 -0.75 4.32 4.03 2qp0G1 LYS 24 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 2qp0G1 LYS 24 HB3 0.04 0.07 -0.07 -0.04 1.79 1.78 2qp0G1 LYS 24 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.34 2qp0G1 LYS 24 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2qp0G1 LYS 24 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 2qp0G1 LYS 24 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.60 2qp0G1 LYS 24 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.88 2qp0G1 LYS 24 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 2qp0G1 PHE 25 H 0.15 0.26 -0.35 -0.55 8.34 7.85 2qp0G1 PHE 25 HA 0.00 0.03 0.35 -0.75 4.62 4.25 2qp0G1 PHE 25 HB2 0.06 0.03 0.13 -0.04 3.15 3.33 2qp0G1 PHE 25 HB3 -0.09 0.16 0.12 -0.04 3.06 3.21 2qp0G1 PHE 25 HD2 0.04 -0.01 -0.15 -0.04 7.28 7.12 2qp0G1 PHE 25 HE2 0.04 0.01 -0.04 -0.04 7.38 7.34 2qp0G1 PHE 25 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 2qp0G1 VAL 26 H 0.05 0.41 -0.51 -0.55 8.24 7.63 2qp0G1 VAL 26 HA -0.07 0.08 0.50 -0.75 4.13 3.89 2qp0G1 VAL 26 HB -0.13 -0.06 0.01 -0.04 2.12 1.90 2qp0G1 VAL 26 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.89 2qp0G1 VAL 26 HG23 -0.03 0.06 -0.15 -0.04 0.95 0.79 2qp0G1 ASN 27 H -0.04 0.28 -0.14 -0.55 8.53 8.09 2qp0G1 ASN 27 HA -0.04 0.05 0.62 -0.75 4.76 4.63 2qp0G1 ASN 27 HB2 -0.02 0.00 0.18 -0.04 2.88 3.00 2qp0G1 ASN 27 HB3 -0.03 0.04 -0.05 -0.04 2.79 2.71 2qp0G1 ASN 27 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2qp0G1 ASN 27 HD22 -0.03 -0.01 0.08 -0.04 7.74 7.74 2qp0G1 ILE 28 H -0.09 0.72 0.06 -0.55 8.25 8.39 2qp0G1 ILE 28 HA -0.07 0.02 0.31 -0.75 4.18 3.67 2qp0G1 ILE 28 HB -0.24 0.06 -0.00 -0.04 1.89 1.67 2qp0G1 ILE 28 HG12 -0.06 0.24 -0.01 -0.04 1.49 1.62 2qp0G1 ILE 28 HG13 -0.07 -0.04 -0.10 -0.04 1.21 0.96 2qp0G1 ILE 28 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.66 2qp0G1 ILE 28 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 2qp0G1 LEU 29 H -0.19 0.09 -0.71 -0.55 8.37 7.02 2qp0G1 LEU 29 HA -0.12 0.10 0.53 -0.75 4.35 4.11 2qp0G1 LEU 29 HB2 -0.29 0.01 0.02 -0.04 1.64 1.34 2qp0G1 LEU 29 HB3 -0.17 0.07 -0.01 -0.04 1.64 1.49 2qp0G1 LEU 29 HG -0.08 0.01 0.04 -0.04 1.64 1.57 2qp0G1 LEU 29 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 2qp0G1 LEU 29 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 2qp0G1 MET 30 H -0.08 0.12 -0.37 -0.55 8.47 7.59 2qp0G1 MET 30 HA -0.04 -0.12 0.41 -0.75 4.52 4.02 2qp0G1 MET 30 HB2 -0.04 -0.06 0.18 -0.04 2.15 2.19 2qp0G1 MET 30 HB3 -0.04 0.37 0.20 -0.04 2.03 2.52 2qp0G1 MET 30 HG2 -0.02 -0.01 -0.39 -0.04 2.63 2.17 2qp0G1 MET 30 HG3 -0.02 0.03 -0.36 -0.04 2.56 2.18 2qp0G1 MET 30 HE3 -0.02 0.00 -0.37 -0.04 2.10 1.67 2qp0G1 VAL 31 H -0.02 0.24 0.19 -0.55 8.24 8.10 2qp0G1 VAL 31 HA -0.02 0.22 0.95 -0.75 4.13 4.53 2qp0G1 VAL 31 HB -0.02 0.17 -0.03 -0.04 2.12 2.20 2qp0G1 VAL 31 HG13 -0.01 -0.03 0.04 -0.04 0.97 0.92 2qp0G1 VAL 31 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.90 2qp0G1 ASP 32 H -0.01 0.24 0.13 -0.55 8.40 8.20 2qp0G1 ASP 32 HA -0.01 0.07 0.34 -0.75 4.63 4.28 2qp0G1 ASP 32 HB2 -0.00 0.05 0.05 -0.04 2.71 2.76 2qp0G1 ASP 32 HB3 -0.00 0.02 0.22 -0.04 2.70 2.89 2qp0G1 GLY 33 H -0.01 0.13 -0.47 -0.55 8.43 7.53 2qp0G1 GLY 33 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 2qp0G1 GLY 33 HA3 -0.00 0.10 0.43 -0.51 4.01 4.03 2qp0G1 LYS 34 H -0.01 0.42 -0.77 -0.55 8.42 7.51 2qp0G1 LYS 34 HA 0.00 -0.09 0.41 -0.75 4.32 3.89 2qp0G1 LYS 34 HB2 -0.00 0.18 0.17 -0.04 1.87 2.18 2qp0G1 LYS 34 HB3 -0.00 -0.09 0.18 -0.04 1.79 1.83 2qp0G1 LYS 34 HG2 0.00 -0.19 0.00 -0.04 1.46 1.23 2qp0G1 LYS 34 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 2qp0G1 LYS 34 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2qp0G1 LYS 34 HD3 0.00 0.08 0.06 -0.04 1.68 1.78 2qp0G1 LYS 34 HE2 0.00 -0.10 0.02 -0.04 2.99 2.87 2qp0G1 LYS 34 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2qp0G1 LYS 35 H 0.00 0.06 0.32 -0.55 8.42 8.24 2qp0G1 LYS 35 HA -0.01 0.19 0.83 -0.75 4.32 4.57 2qp0G1 LYS 35 HB2 0.00 0.21 0.15 -0.04 1.87 2.19 2qp0G1 LYS 35 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 2qp0G1 LYS 35 HG2 0.01 -0.09 -0.06 -0.04 1.46 1.29 2qp0G1 LYS 35 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 2qp0G1 LYS 35 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2qp0G1 LYS 35 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2qp0G1 LYS 35 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2qp0G1 LYS 35 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.89 2qp0G1 SER 36 H 0.01 0.10 0.14 -0.55 8.46 8.16 2qp0G1 SER 36 HA 0.04 0.07 0.36 -0.75 4.49 4.21 2qp0G1 SER 36 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 2qp0G1 SER 36 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 2qp0G1 THR 37 H 0.01 0.05 -0.38 -0.55 8.28 7.41 2qp0G1 THR 37 HA 0.02 0.06 0.35 -0.75 4.39 4.07 2qp0G1 THR 37 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 2qp0G1 THR 37 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 2qp0G1 ALA 38 H -0.01 0.19 -0.09 -0.55 8.40 7.94 2qp0G1 ALA 38 HA -0.04 -0.00 0.28 -0.75 4.34 3.83 2qp0G1 ALA 38 HB3 -0.04 0.07 0.10 -0.04 1.41 1.49 2qp0G1 GLU 39 H -0.01 0.68 -0.32 -0.55 8.60 8.40 2qp0G1 GLU 39 HA -0.16 -0.04 0.34 -0.75 4.29 3.67 2qp0G1 GLU 39 HB2 0.08 0.24 0.19 -0.04 2.09 2.56 2qp0G1 GLU 39 HB3 0.24 -0.08 0.03 -0.04 1.99 2.14 2qp0G1 GLU 39 HG2 0.08 -0.08 -0.01 -0.04 2.34 2.29 2qp0G1 GLU 39 HG3 0.01 0.11 -0.00 -0.04 2.34 2.43 2qp0G1 SER 40 H 0.09 0.44 0.10 -0.55 8.46 8.55 2qp0G1 SER 40 HA 0.37 -0.06 0.40 -0.75 4.49 4.44 2qp0G1 SER 40 HB2 0.09 -0.06 0.03 -0.04 3.95 3.97 2qp0G1 SER 40 HB3 0.11 -0.02 0.15 -0.04 3.93 4.13 2qp0G1 ILE 41 H 0.00 0.56 -0.47 -0.55 8.25 7.79 2qp0G1 ILE 41 HA 0.03 -0.09 0.39 -0.75 4.18 3.75 2qp0G1 ILE 41 HB -0.03 0.29 0.18 -0.04 1.89 2.29 2qp0G1 ILE 41 HG12 0.01 -0.14 -0.05 -0.04 1.49 1.27 2qp0G1 ILE 41 HG13 0.01 0.08 -0.17 -0.04 1.21 1.08 2qp0G1 ILE 41 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 2qp0G1 ILE 41 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2qp0G1 VAL 42 H -0.12 0.76 0.14 -0.55 8.24 8.47 2qp0G1 VAL 42 HA 0.06 -0.00 0.33 -0.75 4.13 3.77 2qp0G1 VAL 42 HB -0.51 0.07 0.13 -0.04 2.12 1.77 2qp0G1 VAL 42 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.77 2qp0G1 VAL 42 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 2qp0G1 TYR 43 H -0.35 0.45 -0.19 -0.55 8.29 7.65 2qp0G1 TYR 43 HA 0.05 -0.01 0.43 -0.75 4.56 4.27 2qp0G1 TYR 43 HB2 0.04 0.10 0.15 -0.04 3.06 3.31 2qp0G1 TYR 43 HB3 0.06 -0.03 0.03 -0.04 2.98 3.00 2qp0G1 TYR 43 HD2 0.06 -0.03 -0.12 -0.04 7.15 7.02 2qp0G1 TYR 43 HE2 0.06 -0.08 -0.15 -0.04 6.85 6.64 2qp0G1 SER 44 H 0.15 0.73 0.09 -0.55 8.46 8.88 2qp0G1 SER 44 HA 0.09 -0.04 0.41 -0.75 4.49 4.21 2qp0G1 SER 44 HB2 0.07 -0.03 0.14 -0.04 3.95 4.10 2qp0G1 SER 44 HB3 0.07 0.17 0.25 -0.04 3.93 4.37 2qp0G1 ALA 45 H 0.07 0.58 -0.12 -0.55 8.40 8.38 2qp0G1 ALA 45 HA 0.06 -0.00 0.51 -0.75 4.34 4.15 2qp0G1 ALA 45 HB3 0.08 0.06 0.16 -0.04 1.41 1.66 2qp0G1 LEU 46 H 0.08 0.40 -0.29 -0.55 8.37 8.01 2qp0G1 LEU 46 HA 0.04 0.02 0.53 -0.75 4.35 4.18 2qp0G1 LEU 46 HB2 0.09 0.18 0.35 -0.04 1.64 2.23 2qp0G1 LEU 46 HB3 0.08 -0.11 0.03 -0.04 1.64 1.60 2qp0G1 LEU 46 HG -0.09 -0.06 0.01 -0.04 1.64 1.47 2qp0G1 LEU 46 HD13 -0.06 0.07 -0.04 -0.04 0.93 0.86 2qp0G1 LEU 46 HD23 -0.15 -0.04 -0.12 -0.04 0.89 0.54 2qp0G1 GLU 47 H 0.10 0.87 0.14 -0.55 8.60 9.16 2qp0G1 GLU 47 HA 0.08 -0.02 0.35 -0.75 4.29 3.95 2qp0G1 GLU 47 HB2 0.06 0.04 0.12 -0.04 2.09 2.28 2qp0G1 GLU 47 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 2qp0G1 GLU 47 HG2 0.13 0.42 0.04 -0.04 2.34 2.89 2qp0G1 GLU 47 HG3 0.09 -0.06 -0.09 -0.04 2.34 2.24 2qp0G1 THR 48 H 0.05 0.55 -0.06 -0.55 8.28 8.27 2qp0G1 THR 48 HA 0.03 0.02 0.33 -0.75 4.39 4.02 2qp0G1 THR 48 HB 0.04 0.06 0.07 -0.04 4.32 4.45 2qp0G1 THR 48 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 2qp0G1 LEU 49 H 0.04 0.36 -0.43 -0.55 8.37 7.80 2qp0G1 LEU 49 HA 0.03 0.02 0.49 -0.75 4.35 4.13 2qp0G1 LEU 49 HB2 0.03 0.13 0.22 -0.04 1.64 1.98 2qp0G1 LEU 49 HB3 0.03 0.05 0.24 -0.04 1.64 1.92 2qp0G1 LEU 49 HG 0.02 -0.08 -0.11 -0.04 1.64 1.42 2qp0G1 LEU 49 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2qp0G1 LEU 49 HD23 0.01 0.00 -0.16 -0.04 0.89 0.71 2qp0G1 ALA 50 H 0.04 0.89 0.13 -0.55 8.40 8.91 2qp0G1 ALA 50 HA 0.03 -0.01 0.17 -0.75 4.34 3.78 2qp0G1 ALA 50 HB3 0.06 -0.03 0.02 -0.04 1.41 1.41 2qp0G1 GLN 51 H 0.04 0.35 -0.79 -0.55 8.47 7.52 2qp0G1 GLN 51 HA 0.03 0.04 0.49 -0.75 4.36 4.16 2qp0G1 GLN 51 HB2 0.03 -0.04 -0.01 -0.04 2.15 2.09 2qp0G1 GLN 51 HB3 0.03 0.13 0.14 -0.04 2.02 2.28 2qp0G1 GLN 51 HG2 0.02 0.03 -0.18 -0.04 2.40 2.23 2qp0G1 GLN 51 HG3 0.02 -0.06 0.01 -0.04 2.39 2.32 2qp0G1 GLN 51 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.85 2qp0G1 GLN 51 HE22 0.02 0.06 -0.08 -0.04 7.69 7.65 2qp0G1 ARG 52 H 0.02 0.44 0.05 -0.55 8.46 8.43 2qp0G1 ARG 52 HA 0.02 0.01 0.51 -0.75 4.34 4.12 2qp0G1 ARG 52 HB2 0.02 0.03 0.30 -0.04 1.90 2.21 2qp0G1 ARG 52 HB3 0.01 -0.06 0.05 -0.04 1.80 1.77 2qp0G1 ARG 52 HG2 0.02 -0.08 0.05 -0.04 1.67 1.62 2qp0G1 ARG 52 HG3 0.02 0.47 0.18 -0.04 1.67 2.30 2qp0G1 ARG 52 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2qp0G1 ARG 52 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2qp0G1 SER 53 H 0.02 0.47 0.06 -0.55 8.46 8.46 2qp0G1 SER 53 HA 0.01 0.08 0.46 -0.75 4.49 4.29 2qp0G1 SER 53 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 2qp0G1 SER 53 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2qp0G1 GLY 54 H 0.02 0.09 -1.24 -0.55 8.43 6.75 2qp0G1 GLY 54 HA2 0.02 0.06 0.31 -0.51 4.01 3.88 2qp0G1 GLY 54 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 2qp0G1 LYS 55 H 0.02 0.00 -1.08 -0.55 8.42 6.80 2qp0G1 LYS 55 HA 0.03 0.06 0.50 -0.75 4.32 4.15 2qp0G1 LYS 55 HB2 0.02 -0.01 -0.14 -0.04 1.87 1.70 2qp0G1 LYS 55 HB3 0.02 -0.17 -0.03 -0.04 1.79 1.58 2qp0G1 LYS 55 HG2 0.01 0.19 -0.02 -0.04 1.46 1.60 2qp0G1 LYS 55 HG3 0.01 0.02 -0.02 -0.04 1.46 1.42 2qp0G1 LYS 55 HD2 0.02 -0.13 0.04 -0.04 1.69 1.58 2qp0G1 LYS 55 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2qp0G1 LYS 55 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2qp0G1 LYS 55 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2qp0G1 SER 56 H 0.04 0.07 0.12 -0.55 8.46 8.14 2qp0G1 SER 56 HA 0.09 0.17 0.42 -0.75 4.49 4.42 2qp0G1 SER 56 HB2 0.14 0.05 0.13 -0.04 3.95 4.23 2qp0G1 SER 56 HB3 0.07 0.12 0.16 -0.04 3.93 4.24 2qp0G1 GLU 57 H 0.17 0.20 0.15 -0.55 8.60 8.57 2qp0G1 GLU 57 HA 0.02 0.17 0.34 -0.75 4.29 4.06 2qp0G1 GLU 57 HB2 -0.11 -0.06 0.12 -0.04 2.09 2.01 2qp0G1 GLU 57 HB3 -0.29 0.01 -0.05 -0.04 1.99 1.62 2qp0G1 GLU 57 HG2 0.27 0.02 -0.02 -0.04 2.34 2.57 2qp0G1 GLU 57 HG3 0.08 0.03 -0.17 -0.04 2.34 2.24 2qp0G1 LEU 58 H -0.10 0.10 -0.21 -0.55 8.37 7.62 2qp0G1 LEU 58 HA 0.00 0.12 0.64 -0.75 4.35 4.35 2qp0G1 LEU 58 HB2 -0.01 0.08 -0.09 -0.04 1.64 1.59 2qp0G1 LEU 58 HB3 -0.14 0.02 0.03 -0.04 1.64 1.51 2qp0G1 LEU 58 HG -0.70 -0.03 -0.01 -0.04 1.64 0.87 2qp0G1 LEU 58 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.07 2qp0G1 LEU 58 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2qp0G1 GLU 59 H 0.03 0.11 -0.15 -0.55 8.60 8.05 2qp0G1 GLU 59 HA 0.03 0.07 0.40 -0.75 4.29 4.04 2qp0G1 GLU 59 HB2 0.03 0.02 0.04 -0.04 2.09 2.14 2qp0G1 GLU 59 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 2qp0G1 GLU 59 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 2qp0G1 GLU 59 HG3 0.04 -0.11 0.04 -0.04 2.34 2.28 2qp0G1 ALA 60 H 0.03 0.24 -0.67 -0.55 8.40 7.45 2qp0G1 ALA 60 HA -0.00 0.16 0.69 -0.75 4.34 4.44 2qp0G1 ALA 60 HB3 0.02 0.02 -0.16 -0.04 1.41 1.24 2qp0G1 PHE 61 H 0.09 0.24 0.01 -0.55 8.34 8.13 2qp0G1 PHE 61 HA -0.16 0.05 0.41 -0.75 4.62 4.17 2qp0G1 PHE 61 HB2 -0.24 0.04 0.09 -0.04 3.15 3.00 2qp0G1 PHE 61 HB3 -0.19 -0.15 0.33 -0.04 3.06 3.00 2qp0G1 PHE 61 HD2 -0.36 0.01 -0.08 -0.04 7.28 6.82 2qp0G1 PHE 61 HE2 -0.63 -0.01 -0.12 -0.04 7.38 6.59 2qp0G1 PHE 61 HZ -0.15 0.08 -0.09 -0.04 7.32 7.12 2qp0G1 GLU 62 H 0.05 0.74 -0.04 -0.55 8.60 8.80 2qp0G1 GLU 62 HA -0.35 -0.00 0.32 -0.75 4.29 3.50 2qp0G1 GLU 62 HB2 0.03 0.18 0.12 -0.04 2.09 2.38 2qp0G1 GLU 62 HB3 -0.04 0.07 -0.08 -0.04 1.99 1.91 2qp0G1 GLU 62 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 2qp0G1 GLU 62 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2qp0G1 VAL 63 H -0.09 0.17 -0.64 -0.55 8.24 7.13 2qp0G1 VAL 63 HA -0.07 0.04 0.37 -0.75 4.13 3.72 2qp0G1 VAL 63 HB -0.06 0.12 0.17 -0.04 2.12 2.31 2qp0G1 VAL 63 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.93 2qp0G1 VAL 63 HG23 -0.03 -0.04 0.11 -0.04 0.95 0.96 2qp0G1 ALA 64 H -0.14 0.37 -0.08 -0.55 8.40 8.01 2qp0G1 ALA 64 HA -0.07 0.03 0.09 -0.75 4.34 3.64 2qp0G1 ALA 64 HB3 -0.10 0.02 0.11 -0.04 1.41 1.40 2qp0G1 LEU 65 H -0.24 0.25 -1.31 -0.55 8.37 6.52 2qp0G1 LEU 65 HA -0.17 0.06 0.72 -0.75 4.35 4.20 2qp0G1 LEU 65 HB2 -0.64 0.08 0.01 -0.04 1.64 1.05 2qp0G1 LEU 65 HB3 -0.25 0.06 0.14 -0.04 1.64 1.55 2qp0G1 LEU 65 HG -0.14 -0.01 -0.09 -0.04 1.64 1.35 2qp0G1 LEU 65 HD13 -0.30 0.01 -0.08 -0.04 0.93 0.51 2qp0G1 LEU 65 HD23 -0.20 -0.04 -0.07 -0.04 0.89 0.54 2qp0G1 GLU 66 H -0.12 0.80 0.27 -0.55 8.60 9.00 2qp0G1 GLU 66 HA -0.04 -0.05 0.32 -0.75 4.29 3.77 2qp0G1 GLU 66 HB2 -0.04 0.11 0.07 -0.04 2.09 2.19 2qp0G1 GLU 66 HB3 -0.03 -0.05 0.10 -0.04 1.99 1.97 2qp0G1 GLU 66 HG2 -0.04 -0.10 0.02 -0.04 2.34 2.17 2qp0G1 GLU 66 HG3 -0.09 0.27 0.13 -0.04 2.34 2.61 2qp0G1 ASN 67 H -0.04 0.11 -0.81 -0.55 8.53 7.24 2qp0G1 ASN 67 HA -0.01 0.13 0.68 -0.75 4.76 4.80 2qp0G1 ASN 67 HB2 -0.01 -0.11 0.07 -0.04 2.88 2.80 2qp0G1 ASN 67 HB3 -0.01 -0.12 0.03 -0.04 2.79 2.65 2qp0G1 ASN 67 HD21 -0.02 0.11 -0.08 -0.04 7.03 7.00 2qp0G1 ASN 67 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.55 2qp0G1 VAL 68 H 0.02 0.15 -0.06 -0.55 8.24 7.80 2qp0G1 VAL 68 HA 0.18 -0.04 0.20 -0.75 4.13 3.72 2qp0G1 VAL 68 HB 0.05 0.05 0.08 -0.04 2.12 2.26 2qp0G1 VAL 68 HG13 0.33 0.01 0.07 -0.04 0.97 1.34 2qp0G1 VAL 68 HG23 0.07 -0.03 0.04 -0.04 0.95 0.98 2qp0G1 ARG 69 H 0.03 0.45 -0.76 -0.55 8.46 7.63 2qp0G1 ARG 69 HA -0.01 -0.07 0.34 -0.75 4.34 3.85 2qp0G1 ARG 69 HB2 0.01 0.17 -0.06 -0.04 1.90 1.98 2qp0G1 ARG 69 HB3 0.01 -0.00 -0.07 -0.04 1.80 1.69 2qp0G1 ARG 69 HG2 -0.05 -0.12 -0.24 -0.04 1.67 1.22 2qp0G1 ARG 69 HG3 -0.05 0.19 -0.30 -0.04 1.67 1.47 2qp0G1 ARG 69 HD2 -0.04 0.01 -0.18 -0.04 3.22 2.98 2qp0G1 ARG 69 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.06 2qp0G1 PRO 70 HA 0.50 0.16 0.52 -0.51 4.44 5.10 2qp0G1 PRO 70 HB2 0.23 -0.22 0.24 -0.04 2.28 2.48 2qp0G1 PRO 70 HB3 0.79 0.11 0.19 -0.04 2.02 3.06 2qp0G1 PRO 70 HG2 -0.03 -0.06 -0.07 -0.04 2.03 1.82 2qp0G1 PRO 70 HG3 -0.27 -0.02 0.03 -0.04 2.03 1.73 2qp0G1 PRO 70 HD2 -0.13 0.01 0.22 -0.04 3.68 3.74 2qp0G1 PRO 70 HD3 -0.14 0.30 0.27 -0.04 3.65 4.04 2qp0G1 THR 71 H -0.00 -0.03 0.25 -0.55 8.28 7.95 2qp0G1 THR 71 HA 0.00 0.09 0.43 -0.75 4.39 4.16 2qp0G1 THR 71 HB 0.08 0.26 0.05 -0.04 4.32 4.67 2qp0G1 THR 71 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 2qp0G1 VAL 72 H -0.24 0.16 0.31 -0.55 8.24 7.93 2qp0G1 VAL 72 HA -0.09 0.25 1.08 -0.75 4.13 4.61 2qp0G1 VAL 72 HB -0.11 -0.00 0.05 -0.04 2.12 2.01 2qp0G1 VAL 72 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.54 2qp0G1 VAL 72 HG23 -0.24 -0.01 -0.10 -0.04 0.95 0.56 2qp0G1 GLU 73 H -0.05 0.68 0.43 -0.55 8.60 9.11 2qp0G1 GLU 73 HA -0.02 0.15 0.67 -0.75 4.29 4.33 2qp0G1 GLU 73 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 2qp0G1 GLU 73 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 2qp0G1 GLU 73 HG2 -0.01 -0.11 -0.17 -0.04 2.34 2.01 2qp0G1 GLU 73 HG3 0.00 0.09 -0.18 -0.04 2.34 2.21 2qp0G1 VAL 74 H 0.01 0.10 0.14 -0.55 8.24 7.94 2qp0G1 VAL 74 HA -0.00 0.32 0.74 -0.75 4.13 4.44 2qp0G1 VAL 74 HB 0.01 -0.06 -0.04 -0.04 2.12 1.98 2qp0G1 VAL 74 HG13 0.01 0.05 -0.14 -0.04 0.97 0.85 2qp0G1 VAL 74 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 2qp0G1 LYS 75 H 0.00 0.44 -0.27 -0.55 8.42 8.03 2qp0G1 LYS 75 HA 0.01 0.07 0.73 -0.75 4.32 4.38 2qp0G1 LYS 75 HB2 0.00 0.09 -0.26 -0.04 1.87 1.65 2qp0G1 LYS 75 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 2qp0G1 LYS 75 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.34 2qp0G1 LYS 75 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.29 2qp0G1 LYS 75 HD2 0.01 -0.02 -0.16 -0.04 1.69 1.48 2qp0G1 LYS 75 HD3 0.01 0.06 -0.16 -0.04 1.68 1.55 2qp0G1 LYS 75 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2qp0G1 LYS 75 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2qp0G1 SER 76 H 0.01 0.10 -0.02 -0.55 8.46 8.00 2qp0G1 SER 76 HA 0.02 0.55 0.51 -0.75 4.49 4.81 2qp0G1 SER 76 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2qp0G1 SER 76 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 2qp0G1 ARG 77 H 0.03 0.37 0.09 -0.55 8.46 8.39 2qp0G1 ARG 77 HA -0.01 0.16 0.88 -0.75 4.34 4.62 2qp0G1 ARG 77 HB2 0.04 0.10 0.04 -0.04 1.90 2.03 2qp0G1 ARG 77 HB3 -0.01 -0.10 0.19 -0.04 1.80 1.84 2qp0G1 ARG 77 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2qp0G1 ARG 77 HG3 0.01 0.07 -0.05 -0.04 1.67 1.66 2qp0G1 ARG 77 HD2 0.05 0.04 -0.02 -0.04 3.22 3.25 2qp0G1 ARG 77 HD3 0.04 -0.06 -0.01 -0.04 3.22 3.16 2qp0G1 ARG 78 H -0.03 0.19 -0.02 -0.55 8.46 8.06 2qp0G1 ARG 78 HA -0.07 0.21 0.46 -0.75 4.34 4.18 2qp0G1 ARG 78 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 2qp0G1 ARG 78 HB3 -0.04 -0.04 0.11 -0.04 1.80 1.79 2qp0G1 ARG 78 HG2 -0.02 -0.00 -0.06 -0.04 1.67 1.54 2qp0G1 ARG 78 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2qp0G1 ARG 78 HD2 -0.04 0.11 -0.36 -0.04 3.22 2.88 2qp0G1 ARG 78 HD3 -0.02 0.00 -0.16 -0.04 3.22 3.00 2qp0G1 VAL 79 H -0.20 0.72 0.55 -0.55 8.24 8.76 2qp0G1 VAL 79 HA -0.10 0.12 0.98 -0.75 4.13 4.38 2qp0G1 VAL 79 HB -0.36 -0.00 0.08 -0.04 2.12 1.80 2qp0G1 VAL 79 HG13 -0.09 -0.01 0.02 -0.04 0.97 0.85 2qp0G1 VAL 79 HG23 -0.12 0.12 -0.18 -0.04 0.95 0.73 2qp0G1 GLY 80 H -0.08 0.17 0.15 -0.55 8.43 8.12 2qp0G1 GLY 80 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 2qp0G1 GLY 80 HA3 -0.09 0.07 0.40 -0.51 4.01 3.88 2qp0G1 GLY 81 H -0.06 0.08 -0.25 -0.55 8.43 7.66 2qp0G1 GLY 81 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.66 2qp0G1 GLY 81 HA3 -0.04 0.05 0.33 -0.51 4.01 3.85 2qp0G1 SER 82 H -0.14 0.69 -0.65 -0.55 8.46 7.82 2qp0G1 SER 82 HA -0.04 0.12 0.90 -0.75 4.49 4.72 2qp0G1 SER 82 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.84 2qp0G1 SER 82 HB3 -0.12 0.08 0.04 -0.04 3.93 3.89 2qp0G1 THR 83 H 0.01 0.19 0.05 -0.55 8.28 7.97 2qp0G1 THR 83 HA -0.03 0.14 0.67 -0.75 4.39 4.41 2qp0G1 THR 83 HB 0.01 0.02 0.06 -0.04 4.32 4.37 2qp0G1 THR 83 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2qp0G1 TYR 84 H -0.03 0.40 -0.10 -0.55 8.29 8.01 2qp0G1 TYR 84 HA -0.17 0.05 0.35 -0.75 4.56 4.04 2qp0G1 TYR 84 HB2 -0.14 0.12 0.23 -0.04 3.06 3.23 2qp0G1 TYR 84 HB3 -0.28 -0.09 0.12 -0.04 2.98 2.69 2qp0G1 TYR 84 HD2 -0.19 -0.02 -0.01 -0.04 7.15 6.88 2qp0G1 TYR 84 HE2 -0.06 -0.00 0.01 -0.04 6.85 6.75 2qp0G1 GLN 85 H -0.14 0.14 0.09 -0.55 8.47 8.01 2qp0G1 GLN 85 HA 0.00 0.13 0.53 -0.75 4.36 4.27 2qp0G1 GLN 85 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2qp0G1 GLN 85 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2qp0G1 GLN 85 HG2 0.03 0.17 -0.38 -0.04 2.40 2.18 2qp0G1 GLN 85 HG3 0.02 -0.00 -0.05 -0.04 2.39 2.32 2qp0G1 GLN 85 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2qp0G1 GLN 85 HE22 0.01 0.01 -0.03 -0.04 7.69 7.65 2qp0G1 VAL 86 H -0.08 0.07 -0.08 -0.55 8.24 7.60 2qp0G1 VAL 86 HA -0.04 0.05 0.34 -0.75 4.13 3.73 2qp0G1 VAL 86 HB -0.01 0.02 0.06 -0.04 2.12 2.15 2qp0G1 VAL 86 HG13 -0.02 0.10 -0.00 -0.04 0.97 1.01 2qp0G1 VAL 86 HG23 -0.09 -0.04 0.08 -0.04 0.95 0.86 2qp0G1 PRO 87 HA -0.01 0.37 0.70 -0.51 4.44 4.99 2qp0G1 PRO 87 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 2qp0G1 PRO 87 HB3 0.01 -0.12 0.04 -0.04 2.02 1.91 2qp0G1 PRO 87 HG2 0.02 0.12 -0.20 -0.04 2.03 1.92 2qp0G1 PRO 87 HG3 0.04 -0.18 -0.03 -0.04 2.03 1.82 2qp0G1 PRO 87 HD2 0.02 0.22 0.13 -0.04 3.68 4.01 2qp0G1 PRO 87 HD3 0.06 0.11 -0.07 -0.04 3.65 3.71 2qp0G1 VAL 88 H -0.04 0.32 0.35 -0.55 8.24 8.32 2qp0G1 VAL 88 HA -0.06 0.10 0.53 -0.75 4.13 3.95 2qp0G1 VAL 88 HB -0.02 0.17 -0.32 -0.04 2.12 1.92 2qp0G1 VAL 88 HG13 -0.02 0.00 -0.33 -0.04 0.97 0.58 2qp0G1 VAL 88 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 2qp0G1 GLU 89 H -0.10 0.19 0.13 -0.55 8.60 8.27 2qp0G1 GLU 89 HA -0.10 0.23 1.01 -0.75 4.29 4.67 2qp0G1 GLU 89 HB2 -0.12 -0.05 0.18 -0.04 2.09 2.06 2qp0G1 GLU 89 HB3 -0.08 0.08 0.03 -0.04 1.99 1.98 2qp0G1 GLU 89 HG2 -0.15 -0.03 0.03 -0.04 2.34 2.15 2qp0G1 GLU 89 HG3 -0.15 0.12 0.05 -0.04 2.34 2.31 2qp0G1 VAL 90 H -0.05 0.20 -0.06 -0.55 8.24 7.78 2qp0G1 VAL 90 HA -0.03 -0.03 0.26 -0.75 4.13 3.58 2qp0G1 VAL 90 HB -0.04 -0.05 -0.07 -0.04 2.12 1.92 2qp0G1 VAL 90 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 2qp0G1 VAL 90 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 2qp0G1 ARG 91 H -0.03 0.04 0.13 -0.55 8.46 8.05 2qp0G1 ARG 91 HA -0.02 0.19 0.41 -0.75 4.34 4.17 2qp0G1 ARG 91 HB2 -0.02 -0.07 0.07 -0.04 1.90 1.84 2qp0G1 ARG 91 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.70 2qp0G1 ARG 91 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2qp0G1 ARG 91 HG3 -0.01 0.08 0.07 -0.04 1.67 1.76 2qp0G1 ARG 91 HD2 -0.02 -0.07 0.12 -0.04 3.22 3.21 2qp0G1 ARG 91 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 2qp0G1 PRO 92 HA -0.02 0.17 0.46 -0.51 4.44 4.55 2qp0G1 PRO 92 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 2qp0G1 PRO 92 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 2qp0G1 PRO 92 HG2 -0.01 -0.22 0.17 -0.04 2.03 1.93 2qp0G1 PRO 92 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 2qp0G1 PRO 92 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2qp0G1 PRO 92 HD3 -0.01 0.24 0.21 -0.04 3.65 4.04 2qp0G1 VAL 93 H -0.02 0.18 -0.01 -0.55 8.24 7.85 2qp0G1 VAL 93 HA -0.01 0.05 0.30 -0.75 4.13 3.72 2qp0G1 VAL 93 HB -0.01 0.01 0.05 -0.04 2.12 2.13 2qp0G1 VAL 93 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 2qp0G1 VAL 93 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2qp0G1 ARG 94 H -0.04 0.13 -1.02 -0.55 8.46 6.98 2qp0G1 ARG 94 HA -0.06 0.06 0.49 -0.75 4.34 4.08 2qp0G1 ARG 94 HB2 -0.04 -0.09 -0.05 -0.04 1.90 1.67 2qp0G1 ARG 94 HB3 -0.06 0.22 -0.04 -0.04 1.80 1.89 2qp0G1 ARG 94 HG2 -0.08 -0.04 -0.02 -0.04 1.67 1.49 2qp0G1 ARG 94 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.54 2qp0G1 ARG 94 HD2 -0.09 0.06 -0.22 -0.04 3.22 2.94 2qp0G1 ARG 94 HD3 -0.15 -0.05 -0.19 -0.04 3.22 2.79 2qp0G1 ARG 95 H -0.06 0.48 -0.03 -0.55 8.46 8.30 2qp0G1 ARG 95 HA -0.13 0.01 0.26 -0.75 4.34 3.73 2qp0G1 ARG 95 HB2 -0.04 0.16 0.18 -0.04 1.90 2.15 2qp0G1 ARG 95 HB3 -0.04 -0.07 0.01 -0.04 1.80 1.66 2qp0G1 ARG 95 HG2 -0.02 -0.00 -0.12 -0.04 1.67 1.49 2qp0G1 ARG 95 HG3 -0.03 -0.10 -0.20 -0.04 1.67 1.30 2qp0G1 ARG 95 HD2 -0.01 -0.11 -0.02 -0.04 3.22 3.04 2qp0G1 ARG 95 HD3 0.01 0.24 -0.02 -0.04 3.22 3.40 2qp0G1 ASN 96 H -0.05 0.20 -0.24 -0.55 8.53 7.90 2qp0G1 ASN 96 HA -0.05 0.07 0.32 -0.75 4.76 4.33 2qp0G1 ASN 96 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.87 2qp0G1 ASN 96 HB3 0.04 0.01 -0.02 -0.04 2.79 2.77 2qp0G1 ASN 96 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 2qp0G1 ASN 96 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 2qp0G1 ALA 97 H -0.05 0.21 -0.13 -0.55 8.40 7.89 2qp0G1 ALA 97 HA -0.02 -0.04 0.33 -0.75 4.34 3.85 2qp0G1 ALA 97 HB3 -0.06 0.01 0.09 -0.04 1.41 1.42 2qp0G1 LEU 98 H -0.20 0.85 -0.13 -0.55 8.37 8.35 2qp0G1 LEU 98 HA -0.40 -0.05 0.36 -0.75 4.35 3.51 2qp0G1 LEU 98 HB2 -0.30 0.07 -0.06 -0.04 1.64 1.31 2qp0G1 LEU 98 HB3 -0.67 0.11 0.01 -0.04 1.64 1.04 2qp0G1 LEU 98 HG -0.26 -0.05 -0.03 -0.04 1.64 1.26 2qp0G1 LEU 98 HD13 -0.33 0.00 -0.06 -0.04 0.93 0.50 2qp0G1 LEU 98 HD23 -1.07 -0.01 -0.01 -0.04 0.89 -0.24 2qp0G1 ALA 99 H -0.35 0.78 -0.03 -0.55 8.40 8.25 2qp0G1 ALA 99 HA -0.35 0.05 0.33 -0.75 4.34 3.61 2qp0G1 ALA 99 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.26 2qp0G1 MET 100 H -0.06 0.64 -0.12 -0.55 8.47 8.39 2qp0G1 MET 100 HA 0.19 -0.05 0.34 -0.75 4.52 4.25 2qp0G1 MET 100 HB2 0.03 0.17 0.13 -0.04 2.15 2.43 2qp0G1 MET 100 HB3 0.19 -0.10 0.02 -0.04 2.03 2.10 2qp0G1 MET 100 HG2 0.28 -0.06 -0.00 -0.04 2.63 2.81 2qp0G1 MET 100 HG3 0.10 0.40 -0.07 -0.04 2.56 2.94 2qp0G1 MET 100 HE3 0.10 0.00 -0.20 -0.04 2.10 1.96 2qp0G1 ARG 101 H -0.14 0.58 -0.13 -0.55 8.46 8.21 2qp0G1 ARG 101 HA -0.05 -0.03 0.34 -0.75 4.34 3.84 2qp0G1 ARG 101 HB2 -0.15 0.05 0.14 -0.04 1.90 1.90 2qp0G1 ARG 101 HB3 -0.22 0.09 0.16 -0.04 1.80 1.78 2qp0G1 ARG 101 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 2qp0G1 ARG 101 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.59 2qp0G1 ARG 101 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2qp0G1 ARG 101 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 2qp0G1 TRP 102 H -0.12 0.56 -0.04 -0.55 7.97 7.82 2qp0G1 TRP 102 HA -0.00 -0.02 0.38 -0.75 4.62 4.22 2qp0G1 TRP 102 HB2 0.01 0.18 0.21 -0.04 3.23 3.59 2qp0G1 TRP 102 HB3 0.01 -0.10 0.04 -0.04 3.23 3.13 2qp0G1 TRP 102 HD1 0.00 -0.07 -0.02 -0.04 7.22 7.09 2qp0G1 TRP 102 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.10 2qp0G1 TRP 102 HE3 0.02 0.04 0.09 -0.04 7.59 7.69 2qp0G1 TRP 102 HZ2 0.01 -0.06 -0.00 -0.04 7.44 7.35 2qp0G1 TRP 102 HZ3 0.06 0.25 0.12 -0.04 7.13 7.51 2qp0G1 TRP 102 HH2 0.04 -0.06 0.09 -0.04 7.19 7.21 2qp0G1 ILE 103 H 0.21 0.64 -0.04 -0.55 8.25 8.52 2qp0G1 ILE 103 HA 0.13 -0.13 0.40 -0.75 4.18 3.82 2qp0G1 ILE 103 HB 0.17 0.10 0.12 -0.04 1.89 2.25 2qp0G1 ILE 103 HG12 0.13 -0.14 0.06 -0.04 1.49 1.50 2qp0G1 ILE 103 HG13 0.17 0.46 0.16 -0.04 1.21 1.96 2qp0G1 ILE 103 HG23 0.13 -0.05 -0.07 -0.04 0.93 0.90 2qp0G1 ILE 103 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.79 2qp0G1 VAL 104 H 0.03 0.79 -0.04 -0.55 8.24 8.47 2qp0G1 VAL 104 HA -0.03 -0.10 0.38 -0.75 4.13 3.63 2qp0G1 VAL 104 HB -0.07 0.18 0.06 -0.04 2.12 2.26 2qp0G1 VAL 104 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 2qp0G1 VAL 104 HG23 -0.32 0.08 -0.02 -0.04 0.95 0.66 2qp0G1 GLU 105 H 0.07 0.54 -0.33 -0.55 8.60 8.33 2qp0G1 GLU 105 HA 0.02 0.00 0.41 -0.75 4.29 3.97 2qp0G1 GLU 105 HB2 0.12 0.20 0.23 -0.04 2.09 2.60 2qp0G1 GLU 105 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 2qp0G1 GLU 105 HG2 0.06 -0.05 0.01 -0.04 2.34 2.32 2qp0G1 GLU 105 HG3 0.04 -0.04 0.06 -0.04 2.34 2.35 2qp0G1 ALA 106 H 0.05 0.38 -0.06 -0.55 8.40 8.23 2qp0G1 ALA 106 HA 0.02 0.16 0.58 -0.75 4.34 4.34 2qp0G1 ALA 106 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 2qp0G1 ALA 107 H 0.03 0.41 -0.21 -0.55 8.40 8.08 2qp0G1 ALA 107 HA 0.03 -0.04 0.26 -0.75 4.34 3.83 2qp0G1 ALA 107 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2qp0G1 ARG 108 H -0.00 0.72 -0.01 -0.55 8.46 8.62 2qp0G1 ARG 108 HA -0.00 -0.10 0.33 -0.75 4.34 3.82 2qp0G1 ARG 108 HB2 -0.01 0.17 0.16 -0.04 1.90 2.18 2qp0G1 ARG 108 HB3 -0.00 0.08 -0.01 -0.04 1.80 1.83 2qp0G1 ARG 108 HG2 -0.01 -0.09 0.10 -0.04 1.67 1.63 2qp0G1 ARG 108 HG3 -0.02 0.04 0.04 -0.04 1.67 1.70 2qp0G1 ARG 108 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 2qp0G1 ARG 108 HD3 -0.00 0.03 -0.10 -0.04 3.22 3.11 2qp0G1 LYS 109 H 0.01 0.25 -1.05 -0.55 8.42 7.08 2qp0G1 LYS 109 HA 0.00 -0.03 0.83 -0.75 4.32 4.38 2qp0G1 LYS 109 HB2 0.00 0.01 -0.14 -0.04 1.87 1.70 2qp0G1 LYS 109 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 2qp0G1 LYS 109 HG2 0.00 0.04 0.03 -0.04 1.46 1.50 2qp0G1 LYS 109 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.38 2qp0G1 LYS 109 HD2 0.00 0.01 -0.15 -0.04 1.69 1.51 2qp0G1 LYS 109 HD3 0.00 -0.14 0.04 -0.04 1.68 1.54 2qp0G1 LYS 109 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2qp0G1 LYS 109 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2qp0G1 ARG 110 H 0.01 -0.20 0.19 -0.55 8.46 7.90 2qp0G1 ARG 110 HA 0.01 0.21 0.83 -0.75 4.34 4.62 2qp0G1 ARG 110 HB2 0.01 0.26 -0.13 -0.04 1.90 2.00 2qp0G1 ARG 110 HB3 0.01 -0.18 -0.01 -0.04 1.80 1.58 2qp0G1 ARG 110 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2qp0G1 ARG 110 HG3 0.01 0.05 0.15 -0.04 1.67 1.83 2qp0G1 ARG 110 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2qp0G1 ARG 110 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2qp0G1 GLY 111 H 0.01 -0.09 0.19 -0.55 8.43 8.00 2qp0G1 GLY 111 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2qp0G1 GLY 111 HA3 0.00 0.20 0.75 -0.51 4.01 4.45 2qp0G1 ASP 112 H 0.01 -0.07 -0.08 -0.55 8.40 7.71 2qp0G1 ASP 112 HA 0.01 0.21 0.57 -0.75 4.63 4.66 2qp0G1 ASP 112 HB2 0.01 -0.03 -0.07 -0.04 2.71 2.58 2qp0G1 ASP 112 HB3 0.01 -0.11 0.11 -0.04 2.70 2.67 2qp0G1 LYS 113 H 0.01 0.03 0.04 -0.55 8.42 7.95 2qp0G1 LYS 113 HA 0.01 0.28 0.84 -0.75 4.32 4.69 2qp0G1 LYS 113 HB2 0.01 -0.15 0.22 -0.04 1.87 1.91 2qp0G1 LYS 113 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 2qp0G1 LYS 113 HG2 0.01 0.12 -0.10 -0.04 1.46 1.44 2qp0G1 LYS 113 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 2qp0G1 LYS 113 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 2qp0G1 LYS 113 HD3 0.01 0.00 0.01 -0.04 1.68 1.65 2qp0G1 LYS 113 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2qp0G1 LYS 113 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 2qp0G1 SER 114 H 0.01 0.12 0.15 -0.55 8.46 8.19 2qp0G1 SER 114 HA 0.01 0.23 0.82 -0.75 4.49 4.80 2qp0G1 SER 114 HB2 0.02 -0.00 0.20 -0.04 3.95 4.12 2qp0G1 SER 114 HB3 0.02 -0.07 0.06 -0.04 3.93 3.90 2qp0G1 MET 115 H 0.01 0.32 0.16 -0.55 8.47 8.41 2qp0G1 MET 115 HA 0.01 0.08 0.28 -0.75 4.52 4.14 2qp0G1 MET 115 HB2 0.00 -0.01 0.14 -0.04 2.15 2.24 2qp0G1 MET 115 HB3 0.00 0.03 -0.09 -0.04 2.03 1.93 2qp0G1 MET 115 HG2 -0.00 0.06 0.06 -0.04 2.63 2.71 2qp0G1 MET 115 HG3 0.00 0.05 -0.02 -0.04 2.56 2.56 2qp0G1 MET 115 HE3 0.00 0.02 0.10 -0.04 2.10 2.18 2qp0G1 ALA 116 H 0.02 0.02 -0.59 -0.55 8.40 7.30 2qp0G1 ALA 116 HA 0.03 0.11 0.36 -0.75 4.34 4.09 2qp0G1 ALA 116 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2qp0G1 LEU 117 H 0.02 0.65 -0.12 -0.55 8.37 8.38 2qp0G1 LEU 117 HA 0.03 0.13 0.64 -0.75 4.35 4.40 2qp0G1 LEU 117 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2qp0G1 LEU 117 HB3 0.02 0.04 0.17 -0.04 1.64 1.83 2qp0G1 LEU 117 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 2qp0G1 LEU 117 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 2qp0G1 LEU 117 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2qp0G1 ARG 118 H 0.02 0.21 -0.12 -0.55 8.46 8.02 2qp0G1 ARG 118 HA 0.02 0.01 0.32 -0.75 4.34 3.94 2qp0G1 ARG 118 HB2 0.02 0.12 0.04 -0.04 1.90 2.04 2qp0G1 ARG 118 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 2qp0G1 ARG 118 HG2 0.02 -0.11 -0.11 -0.04 1.67 1.42 2qp0G1 ARG 118 HG3 0.01 -0.08 0.05 -0.04 1.67 1.61 2qp0G1 ARG 118 HD2 0.01 0.34 -0.04 -0.04 3.22 3.49 2qp0G1 ARG 118 HD3 0.01 -0.12 -0.04 -0.04 3.22 3.03 2qp0G1 LEU 119 H 0.04 0.41 -0.24 -0.55 8.37 8.04 2qp0G1 LEU 119 HA 0.07 0.03 0.32 -0.75 4.35 4.01 2qp0G1 LEU 119 HB2 0.07 0.04 0.03 -0.04 1.64 1.74 2qp0G1 LEU 119 HB3 0.08 0.05 0.06 -0.04 1.64 1.78 2qp0G1 LEU 119 HG 0.17 0.01 -0.24 -0.04 1.64 1.55 2qp0G1 LEU 119 HD13 0.30 -0.02 -0.08 -0.04 0.93 1.10 2qp0G1 LEU 119 HD23 0.28 0.01 -0.07 -0.04 0.89 1.07 2qp0G1 ALA 120 H 0.06 0.22 -0.15 -0.55 8.40 7.99 2qp0G1 ALA 120 HA 0.05 0.04 0.36 -0.75 4.34 4.04 2qp0G1 ALA 120 HB3 0.04 0.00 0.19 -0.04 1.41 1.60 2qp0G1 ASN 121 H 0.03 0.61 -0.19 -0.55 8.53 8.44 2qp0G1 ASN 121 HA 0.02 0.02 0.44 -0.75 4.76 4.49 2qp0G1 ASN 121 HB2 0.02 0.09 0.16 -0.04 2.88 3.11 2qp0G1 ASN 121 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 2qp0G1 ASN 121 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.88 2qp0G1 ASN 121 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.64 2qp0G1 GLU 122 H 0.03 0.80 0.07 -0.55 8.60 8.96 2qp0G1 GLU 122 HA 0.02 -0.07 0.45 -0.75 4.29 3.93 2qp0G1 GLU 122 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2qp0G1 GLU 122 HB3 0.05 0.17 0.15 -0.04 1.99 2.32 2qp0G1 GLU 122 HG2 0.06 0.11 -0.03 -0.04 2.34 2.44 2qp0G1 GLU 122 HG3 0.05 -0.03 -0.25 -0.04 2.34 2.07 2qp0G1 LEU 123 H 0.05 0.71 -0.19 -0.55 8.37 8.38 2qp0G1 LEU 123 HA 0.02 -0.03 0.39 -0.75 4.35 3.98 2qp0G1 LEU 123 HB2 0.03 0.23 0.11 -0.04 1.64 1.97 2qp0G1 LEU 123 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 2qp0G1 LEU 123 HG 0.10 0.15 -0.04 -0.04 1.64 1.81 2qp0G1 LEU 123 HD13 0.08 -0.05 -0.22 -0.04 0.93 0.70 2qp0G1 LEU 123 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2qp0G1 SER 124 H 0.02 0.43 -0.27 -0.55 8.46 8.09 2qp0G1 SER 124 HA 0.00 0.02 0.38 -0.75 4.49 4.14 2qp0G1 SER 124 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 2qp0G1 SER 124 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2qp0G1 ASP 125 H 0.01 0.36 -0.05 -0.55 8.40 8.17 2qp0G1 ASP 125 HA -0.00 0.13 0.33 -0.75 4.63 4.34 2qp0G1 ASP 125 HB2 0.01 -0.16 0.19 -0.04 2.71 2.70 2qp0G1 ASP 125 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 2qp0G1 ALA 126 H 0.01 0.66 -0.03 -0.55 8.40 8.49 2qp0G1 ALA 126 HA 0.00 -0.15 0.43 -0.75 4.34 3.86 2qp0G1 ALA 126 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 2qp0G1 ALA 127 H -0.01 0.49 -0.46 -0.55 8.40 7.88 2qp0G1 ALA 127 HA -0.04 -0.07 -0.05 -0.75 4.34 3.43 2qp0G1 ALA 127 HB3 -0.02 0.07 0.08 -0.04 1.41 1.51 2qp0G1 GLU 128 H -0.01 0.29 -0.85 -0.55 8.60 7.48 2qp0G1 GLU 128 HA -0.02 0.07 0.53 -0.75 4.29 4.12 2qp0G1 GLU 128 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.15 2qp0G1 GLU 128 HB3 -0.01 0.05 -0.13 -0.04 1.99 1.85 2qp0G1 GLU 128 HG2 -0.01 0.08 0.03 -0.04 2.34 2.40 2qp0G1 GLU 128 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.19 2qp0G1 ASN 129 H -0.01 0.28 0.03 -0.55 8.53 8.28 2qp0G1 ASN 129 HA -0.02 -0.11 0.39 -0.75 4.76 4.26 2qp0G1 ASN 129 HB2 -0.02 0.19 0.22 -0.04 2.88 3.23 2qp0G1 ASN 129 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.71 2qp0G1 ASN 129 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.94 2qp0G1 ASN 129 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 2qp0G1 LYS 130 H -0.01 -0.01 -0.09 -0.55 8.42 7.75 2qp0G1 LYS 130 HA -0.01 0.07 0.38 -0.75 4.32 4.01 2qp0G1 LYS 130 HB2 -0.01 0.43 -0.37 -0.04 1.87 1.89 2qp0G1 LYS 130 HB3 -0.00 -0.44 -0.05 -0.04 1.79 1.26 2qp0G1 LYS 130 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2qp0G1 LYS 130 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 2qp0G1 LYS 130 HD2 -0.00 -0.13 -0.12 -0.04 1.69 1.40 2qp0G1 LYS 130 HD3 -0.01 -0.02 -0.40 -0.04 1.68 1.21 2qp0G1 LYS 130 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2qp0G1 LYS 130 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2qp0G1 GLY 131 H 0.00 0.06 -0.23 -0.55 8.43 7.71 2qp0G1 GLY 131 HA2 0.00 0.13 0.39 -0.51 4.01 4.02 2qp0G1 GLY 131 HA3 0.01 0.06 0.37 -0.51 4.01 3.95 2qp0G1 THR 132 H -0.00 0.22 0.20 -0.55 8.28 8.15 2qp0G1 THR 132 HA -0.03 0.09 0.40 -0.75 4.39 4.10 2qp0G1 THR 132 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 2qp0G1 THR 132 HG23 -0.03 0.02 0.09 -0.04 1.22 1.25 2qp0G1 ALA 133 H 0.03 0.06 -0.42 -0.55 8.40 7.52 2qp0G1 ALA 133 HA 0.09 0.07 0.28 -0.75 4.34 4.03 2qp0G1 ALA 133 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 2qp0G1 VAL 134 H 0.01 0.34 -0.14 -0.55 8.24 7.90 2qp0G1 VAL 134 HA 0.01 0.14 0.40 -0.75 4.13 3.93 2qp0G1 VAL 134 HB -0.02 0.07 0.07 -0.04 2.12 2.19 2qp0G1 VAL 134 HG13 0.00 -0.01 0.11 -0.04 0.97 1.03 2qp0G1 VAL 134 HG23 -0.02 0.14 -0.26 -0.04 0.95 0.77 2qp0G1 LYS 135 H -0.04 0.19 -0.41 -0.55 8.42 7.61 2qp0G1 LYS 135 HA -0.07 0.05 0.47 -0.75 4.32 4.01 2qp0G1 LYS 135 HB2 -0.05 0.01 0.04 -0.04 1.87 1.84 2qp0G1 LYS 135 HB3 -0.07 0.03 0.25 -0.04 1.79 1.95 2qp0G1 LYS 135 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.29 2qp0G1 LYS 135 HG3 -0.04 0.02 0.00 -0.04 1.46 1.40 2qp0G1 LYS 135 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 2qp0G1 LYS 135 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.54 2qp0G1 LYS 135 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2qp0G1 LYS 135 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2qp0G1 LYS 136 H -0.15 0.82 0.17 -0.55 8.42 8.70 2qp0G1 LYS 136 HA -0.29 -0.01 0.39 -0.75 4.32 3.66 2qp0G1 LYS 136 HB2 -0.24 -0.02 0.10 -0.04 1.87 1.66 2qp0G1 LYS 136 HB3 -0.55 0.08 0.04 -0.04 1.79 1.32 2qp0G1 LYS 136 HG2 -0.60 -0.01 0.00 -0.04 1.46 0.82 2qp0G1 LYS 136 HG3 -0.78 -0.00 0.02 -0.04 1.46 0.65 2qp0G1 LYS 136 HD2 -0.22 -0.01 0.02 -0.04 1.69 1.45 2qp0G1 LYS 136 HD3 -0.22 -0.02 0.04 -0.04 1.68 1.45 2qp0G1 LYS 136 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.85 2qp0G1 LYS 136 HE3 -0.09 -0.00 -0.00 -0.04 2.99 2.85 2qp0G1 ARG 137 H -0.25 0.38 -0.41 -0.55 8.46 7.63 2qp0G1 ARG 137 HA -0.80 0.01 0.49 -0.75 4.34 3.28 2qp0G1 ARG 137 HB2 0.34 0.05 0.17 -0.04 1.90 2.42 2qp0G1 ARG 137 HB3 0.02 -0.04 0.19 -0.04 1.80 1.93 2qp0G1 ARG 137 HG2 0.32 -0.19 -0.16 -0.04 1.67 1.60 2qp0G1 ARG 137 HG3 0.32 0.31 -0.27 -0.04 1.67 1.99 2qp0G1 ARG 137 HD2 -0.08 -0.02 -0.25 -0.04 3.22 2.83 2qp0G1 ARG 137 HD3 -0.11 0.01 -0.18 -0.04 3.22 2.90 2qp0G1 GLU 138 H -0.11 0.57 -0.09 -0.55 8.60 8.43 2qp0G1 GLU 138 HA -0.16 0.02 0.44 -0.75 4.29 3.83 2qp0G1 GLU 138 HB2 -0.09 0.26 0.23 -0.04 2.09 2.45 2qp0G1 GLU 138 HB3 -0.07 -0.03 0.14 -0.04 1.99 1.99 2qp0G1 GLU 138 HG2 -0.13 0.01 0.04 -0.04 2.34 2.22 2qp0G1 GLU 138 HG3 -0.07 -0.02 -0.01 -0.04 2.34 2.21 2qp0G1 ASP 139 H -0.10 0.69 -0.02 -0.55 8.40 8.41 2qp0G1 ASP 139 HA -0.04 -0.03 0.34 -0.75 4.63 4.14 2qp0G1 ASP 139 HB2 -0.16 0.15 0.12 -0.04 2.71 2.77 2qp0G1 ASP 139 HB3 -0.09 -0.05 -0.03 -0.04 2.70 2.50 2qp0G1 VAL 140 H -0.11 0.40 -0.43 -0.55 8.24 7.55 2qp0G1 VAL 140 HA -0.04 -0.05 0.40 -0.75 4.13 3.69 2qp0G1 VAL 140 HB 0.10 0.23 0.24 -0.04 2.12 2.65 2qp0G1 VAL 140 HG13 0.03 -0.04 0.07 -0.04 0.97 0.99 2qp0G1 VAL 140 HG23 -0.23 0.08 0.17 -0.04 0.95 0.92 2qp0G1 HIS 141 H 0.37 0.42 -0.00 -0.55 8.41 8.65 2qp0G1 HIS 141 HA 0.01 -0.07 0.38 -0.75 4.63 4.19 2qp0G1 HIS 141 HB2 -0.01 0.16 0.17 -0.04 3.26 3.55 2qp0G1 HIS 141 HB3 0.00 -0.08 0.01 -0.04 3.20 3.09 2qp0G1 HIS 141 HD2 0.02 -0.04 0.00 -0.04 6.97 6.90 2qp0G1 HIS 141 HE1 0.14 -0.00 0.08 -0.04 7.75 7.92 2qp0G1 ARG 142 H 0.07 0.46 -0.24 -0.55 8.46 8.20 2qp0G1 ARG 142 HA 0.03 -0.03 0.42 -0.75 4.34 4.01 2qp0G1 ARG 142 HB2 0.01 -0.08 0.05 -0.04 1.90 1.83 2qp0G1 ARG 142 HB3 -0.00 0.19 0.21 -0.04 1.80 2.15 2qp0G1 ARG 142 HG2 0.00 0.04 -0.33 -0.04 1.67 1.34 2qp0G1 ARG 142 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 2qp0G1 ARG 142 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 2qp0G1 ARG 142 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2qp0G1 MET 143 H 0.01 0.60 -0.02 -0.55 8.47 8.51 2qp0G1 MET 143 HA 0.00 -0.05 0.40 -0.75 4.52 4.12 2qp0G1 MET 143 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.16 2qp0G1 MET 143 HB3 -0.01 0.18 0.18 -0.04 2.03 2.34 2qp0G1 MET 143 HG2 -0.00 -0.07 -0.00 -0.04 2.63 2.51 2qp0G1 MET 143 HG3 0.01 -0.02 -0.11 -0.04 2.56 2.40 2qp0G1 MET 143 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 2qp0G1 ALA 144 H 0.01 0.39 -0.40 -0.55 8.40 7.85 2qp0G1 ALA 144 HA 0.01 0.02 0.56 -0.75 4.34 4.17 2qp0G1 ALA 144 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2qp0G1 GLU 145 H 0.02 0.13 0.15 -0.55 8.60 8.36 2qp0G1 GLU 145 HA 0.02 0.01 0.43 -0.75 4.29 4.00 2qp0G1 GLU 145 HB2 0.03 -0.06 0.05 -0.04 2.09 2.08 2qp0G1 GLU 145 HB3 0.03 0.26 -0.40 -0.04 1.99 1.84 2qp0G1 GLU 145 HG2 0.03 0.00 -0.00 -0.04 2.34 2.32 2qp0G1 GLU 145 HG3 0.02 0.13 -0.00 -0.04 2.34 2.44 2qp0G1 ALA 146 H 0.02 1.41 -0.16 -0.55 8.40 9.11 2qp0G1 ALA 146 HA -0.00 0.02 0.48 -0.75 4.34 4.08 2qp0G1 ALA 146 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2qp0G1 ASN 147 H 0.02 -0.33 -0.88 -0.55 8.53 6.79 2qp0G1 ASN 147 HA 0.07 0.18 0.75 -0.75 4.76 5.01 2qp0G1 ASN 147 HB2 0.03 0.40 0.19 -0.04 2.88 3.45 2qp0G1 ASN 147 HB3 0.06 -0.02 -0.09 -0.04 2.79 2.70 2qp0G1 ASN 147 HD21 0.03 -0.13 0.00 -0.04 7.03 6.89 2qp0G1 ASN 147 HD22 0.02 0.69 0.11 -0.04 7.74 8.52 2qp0G1 LYS 148 H 0.03 -0.17 -0.16 -0.55 8.42 7.56 2qp0G1 LYS 148 HA 0.05 0.16 0.35 -0.75 4.32 4.13 2qp0G1 LYS 148 HB2 0.03 -0.32 0.31 -0.04 1.87 1.84 2qp0G1 LYS 148 HB3 0.02 0.14 0.06 -0.04 1.79 1.97 2qp0G1 LYS 148 HG2 0.13 0.00 0.04 -0.04 1.46 1.58 2qp0G1 LYS 148 HG3 0.07 -0.00 0.05 -0.04 1.46 1.54 2qp0G1 LYS 148 HD2 0.18 0.03 -0.01 -0.04 1.69 1.85 2qp0G1 LYS 148 HD3 0.07 0.02 0.05 -0.04 1.68 1.78 2qp0G1 LYS 148 HE2 0.04 0.03 0.02 -0.04 2.99 3.04 2qp0G1 LYS 148 HE3 0.14 -0.06 0.02 -0.04 2.99 3.05 2qp0G1 ALA 149 H -0.02 0.04 -1.39 -0.55 8.40 6.48 2qp0G1 ALA 149 HA -0.10 0.04 0.33 -0.75 4.34 3.86 2qp0G1 ALA 149 HB3 -0.24 0.03 -0.04 -0.04 1.41 1.12 2qp0G1 PHE 150 H 0.10 0.41 -0.28 -0.55 8.34 8.01 2qp0G1 PHE 150 HA -0.03 0.08 0.61 -0.75 4.62 4.52 2qp0G1 PHE 150 HB2 -0.10 0.05 0.10 -0.04 3.15 3.16 2qp0G1 PHE 150 HB3 -0.06 -0.01 0.20 -0.04 3.06 3.14 2qp0G1 PHE 150 HD2 -0.14 0.11 0.06 -0.04 7.28 7.27 2qp0G1 PHE 150 HE2 -0.22 0.00 0.01 -0.04 7.38 7.13 2qp0G1 PHE 150 HZ -0.27 -0.01 -0.01 -0.04 7.32 6.99 2qp0G1 ALA 151 H -0.02 0.55 -0.56 -0.55 8.40 7.82 2qp0G1 ALA 151 HA -0.16 0.05 0.37 -0.75 4.34 3.84 2qp0G1 ALA 151 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.37 2qp0G1 HIS 152 H -0.73 -0.08 0.19 -0.55 8.41 7.25 2qp0G1 HIS 152 HA -0.55 0.31 0.88 -0.75 4.63 4.51 2qp0G1 HIS 152 HB2 -0.15 0.00 0.03 -0.04 3.26 3.11 2qp0G1 HIS 152 HB3 -0.15 -0.02 -0.21 -0.04 3.20 2.78 2qp0G1 HIS 152 HD2 -0.06 -0.04 -0.07 -0.04 6.97 6.76 2qp0G1 HIS 152 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.66 2qp0G1 TYR 153 H -0.42 -0.14 0.08 -0.55 8.29 7.26 2qp0G1 TYR 153 HA -0.04 0.03 0.21 -0.75 4.56 4.00 2qp0G1 TYR 153 HB2 0.03 0.08 0.06 -0.04 3.06 3.18 2qp0G1 TYR 153 HB3 0.00 -0.01 0.03 -0.04 2.98 2.97 2qp0G1 TYR 153 HD2 -0.01 -0.01 -0.09 -0.04 7.15 7.00 2qp0G1 TYR 153 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77