============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 44 0.900 72.200 138.599-217.477 -99.200 -91.000 PHE 51 1.000 72.294 140.798-207.275 -99.200 -91.000 TYR 57 0.840 67.905 154.670-203.162 -99.200 -91.000 TRP 61 1.040 77.886 149.590-199.762 -99.200 -91.000 TRP6 61 1.020 79.130 147.827-200.726 -99.200 -91.000 PHE 82 1.000 65.076 126.998-202.685 -99.200 -91.000 TYR 93 0.840 50.147 113.712-182.695 -99.200 -91.000 PHE 108 1.000 44.268 120.248-183.773 -99.200 -91.000 HIS 110 0.900 38.825 119.152-186.062 -99.200 -91.000 HIS 114 0.900 48.615 123.681-194.885 -99.200 -91.000 TYR 150 0.840 47.352 122.723-189.181 -99.200 -91.000 TYR 156 0.840 56.327 119.095-170.079 -99.200 -91.000 TYR 163 0.840 59.932 123.476-189.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp1G1 SER 1 HA 0.05 -0.00 0.18 -0.75 4.49 3.96 2qp1G1 SER 1 HB2 -0.39 0.01 0.04 -0.04 3.95 3.57 2qp1G1 SER 1 HB3 -0.12 0.02 -0.03 -0.04 3.93 3.75 2qp1G1 ARG 2 H 0.05 0.19 0.07 -0.55 8.46 8.21 2qp1G1 ARG 2 HA 0.05 0.09 0.38 -0.75 4.34 4.11 2qp1G1 ARG 2 HB2 0.00 0.11 -0.29 -0.04 1.90 1.68 2qp1G1 ARG 2 HB3 0.02 0.04 0.12 -0.04 1.80 1.94 2qp1G1 ARG 2 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 2qp1G1 ARG 2 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 2qp1G1 ARG 2 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 2qp1G1 ARG 2 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2qp1G1 VAL 3 H 0.04 0.43 0.42 -0.55 8.24 8.58 2qp1G1 VAL 3 HA 0.04 0.07 0.37 -0.75 4.13 3.86 2qp1G1 VAL 3 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 2qp1G1 VAL 3 HG13 0.01 0.01 0.09 -0.04 0.97 1.05 2qp1G1 VAL 3 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 2qp1G1 ALA 4 H 0.14 0.23 -0.80 -0.55 8.40 7.43 2qp1G1 ALA 4 HA 0.06 0.07 0.38 -0.75 4.34 4.10 2qp1G1 ALA 4 HB3 0.29 -0.03 -0.06 -0.04 1.41 1.56 2qp1G1 LYS 5 H 0.19 0.05 -0.51 -0.55 8.42 7.60 2qp1G1 LYS 5 HA 0.14 0.17 0.55 -0.75 4.32 4.43 2qp1G1 LYS 5 HB2 0.13 0.07 0.13 -0.04 1.87 2.15 2qp1G1 LYS 5 HB3 0.14 0.01 0.17 -0.04 1.79 2.07 2qp1G1 LYS 5 HG2 0.44 0.07 -0.00 -0.04 1.46 1.93 2qp1G1 LYS 5 HG3 0.39 -0.20 -0.00 -0.04 1.46 1.60 2qp1G1 LYS 5 HD2 0.11 0.01 0.10 -0.04 1.69 1.86 2qp1G1 LYS 5 HD3 0.18 0.07 0.06 -0.04 1.68 1.94 2qp1G1 LYS 5 HE2 0.27 0.07 0.04 -0.04 2.99 3.33 2qp1G1 LYS 5 HE3 -0.04 -0.24 0.10 -0.04 2.99 2.77 2qp1G1 ALA 6 H 0.11 0.18 -1.05 -0.55 8.40 7.10 2qp1G1 ALA 6 HA 0.07 0.10 0.60 -0.75 4.34 4.35 2qp1G1 ALA 6 HB3 0.06 -0.03 0.02 -0.04 1.41 1.42 2qp1G1 PRO 7 HA 0.05 0.09 0.47 -0.51 4.44 4.54 2qp1G1 PRO 7 HB2 0.04 -0.03 0.07 -0.04 2.28 2.32 2qp1G1 PRO 7 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2qp1G1 PRO 7 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2qp1G1 PRO 7 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 2qp1G1 PRO 7 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 2qp1G1 PRO 7 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 2qp1G1 VAL 8 H 0.06 0.09 -0.04 -0.55 8.24 7.81 2qp1G1 VAL 8 HA 0.07 -0.04 0.36 -0.75 4.13 3.77 2qp1G1 VAL 8 HB 0.09 -0.01 0.62 -0.04 2.12 2.78 2qp1G1 VAL 8 HG13 0.14 0.02 -0.12 -0.04 0.97 0.96 2qp1G1 VAL 8 HG23 0.33 0.00 -0.42 -0.04 0.95 0.82 2qp1G1 VAL 9 H 0.04 0.17 0.01 -0.55 8.24 7.91 2qp1G1 VAL 9 HA 0.03 -0.01 0.59 -0.75 4.13 3.98 2qp1G1 VAL 9 HB 0.02 0.27 0.21 -0.04 2.12 2.59 2qp1G1 VAL 9 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 2qp1G1 VAL 9 HG23 0.02 -0.06 -0.21 -0.04 0.95 0.66 2qp1G1 VAL 10 H 0.03 1.13 0.20 -0.55 8.24 9.05 2qp1G1 VAL 10 HA 0.03 0.13 0.77 -0.75 4.13 4.30 2qp1G1 VAL 10 HB 0.09 -0.07 0.01 -0.04 2.12 2.12 2qp1G1 VAL 10 HG13 0.12 0.03 -0.12 -0.04 0.97 0.96 2qp1G1 VAL 10 HG23 0.04 -0.08 -0.43 -0.04 0.95 0.44 2qp1G1 PRO 11 HA 0.01 0.02 0.36 -0.51 4.44 4.32 2qp1G1 PRO 11 HB2 0.00 0.11 0.14 -0.04 2.28 2.49 2qp1G1 PRO 11 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 2qp1G1 PRO 11 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 2qp1G1 PRO 11 HG3 0.01 -0.02 0.01 -0.04 2.03 2.00 2qp1G1 PRO 11 HD2 0.01 0.11 0.04 -0.04 3.68 3.80 2qp1G1 PRO 11 HD3 0.02 0.23 -0.75 -0.04 3.65 3.11 2qp1G1 ALA 12 H 0.00 0.07 0.18 -0.55 8.40 8.10 2qp1G1 ALA 12 HA 0.00 0.21 0.73 -0.75 4.34 4.53 2qp1G1 ALA 12 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2qp1G1 GLY 13 H 0.00 0.14 0.10 -0.55 8.43 8.13 2qp1G1 GLY 13 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2qp1G1 GLY 13 HA3 -0.00 0.07 0.47 -0.51 4.01 4.03 2qp1G1 VAL 14 H 0.01 0.32 -1.20 -0.55 8.24 6.81 2qp1G1 VAL 14 HA 0.01 0.39 0.65 -0.75 4.13 4.43 2qp1G1 VAL 14 HB 0.02 -0.09 -0.11 -0.04 2.12 1.90 2qp1G1 VAL 14 HG13 0.00 0.04 -0.06 -0.04 0.97 0.92 2qp1G1 VAL 14 HG23 0.02 -0.01 -0.41 -0.04 0.95 0.51 2qp1G1 ASP 15 H 0.02 0.21 0.38 -0.55 8.40 8.46 2qp1G1 ASP 15 HA 0.04 0.23 0.79 -0.75 4.63 4.93 2qp1G1 ASP 15 HB2 0.02 -0.17 0.24 -0.04 2.71 2.76 2qp1G1 ASP 15 HB3 0.03 0.02 -0.09 -0.04 2.70 2.62 2qp1G1 VAL 16 H 0.03 -0.32 0.26 -0.55 8.24 7.66 2qp1G1 VAL 16 HA 0.01 -0.11 0.13 -0.75 4.13 3.41 2qp1G1 VAL 16 HB 0.05 0.41 0.11 -0.04 2.12 2.65 2qp1G1 VAL 16 HG13 -0.16 -0.05 -0.16 -0.04 0.97 0.56 2qp1G1 VAL 16 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2qp1G1 LYS 17 H 0.02 0.30 -0.23 -0.55 8.42 7.96 2qp1G1 LYS 17 HA 0.04 0.25 0.62 -0.75 4.32 4.47 2qp1G1 LYS 17 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 2qp1G1 LYS 17 HB3 0.01 -0.18 0.29 -0.04 1.79 1.88 2qp1G1 LYS 17 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2qp1G1 LYS 17 HG3 0.02 0.05 -0.06 -0.04 1.46 1.42 2qp1G1 LYS 17 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 2qp1G1 LYS 17 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2qp1G1 LYS 17 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2qp1G1 LYS 17 HE3 0.02 0.02 -0.05 -0.04 2.99 2.95 2qp1G1 ILE 18 H 0.03 0.45 -0.22 -0.55 8.25 7.96 2qp1G1 ILE 18 HA -0.01 0.25 0.76 -0.75 4.18 4.43 2qp1G1 ILE 18 HB -0.08 -0.05 -0.09 -0.04 1.89 1.63 2qp1G1 ILE 18 HG12 -0.02 -0.09 -0.34 -0.04 1.49 0.99 2qp1G1 ILE 18 HG13 -0.04 0.05 -0.26 -0.04 1.21 0.92 2qp1G1 ILE 18 HG23 -0.01 0.04 0.05 -0.04 0.93 0.96 2qp1G1 ILE 18 HD13 -0.11 0.00 -0.18 -0.04 0.88 0.55 2qp1G1 ASN 19 H -0.00 0.66 0.23 -0.55 8.53 8.87 2qp1G1 ASN 19 HA 0.00 0.15 0.89 -0.75 4.76 5.04 2qp1G1 ASN 19 HB2 0.00 -0.02 0.16 -0.04 2.88 2.98 2qp1G1 ASN 19 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 2qp1G1 ASN 19 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 2qp1G1 ASN 19 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.65 2qp1G1 GLY 20 H -0.01 0.23 0.02 -0.55 8.43 8.13 2qp1G1 GLY 20 HA2 -0.01 0.05 0.36 -0.51 4.01 3.89 2qp1G1 GLY 20 HA3 -0.01 0.06 0.69 -0.51 4.01 4.25 2qp1G1 GLN 21 H -0.01 0.21 0.21 -0.55 8.47 8.34 2qp1G1 GLN 21 HA -0.01 0.23 0.83 -0.75 4.36 4.65 2qp1G1 GLN 21 HB2 -0.00 0.03 0.08 -0.04 2.15 2.21 2qp1G1 GLN 21 HB3 -0.01 -0.17 0.17 -0.04 2.02 1.98 2qp1G1 GLN 21 HG2 -0.02 -0.01 -0.20 -0.04 2.40 2.13 2qp1G1 GLN 21 HG3 -0.02 0.01 -0.05 -0.04 2.39 2.29 2qp1G1 GLN 21 HE21 -0.05 0.11 -0.00 -0.04 6.97 6.99 2qp1G1 GLN 21 HE22 -0.03 -0.02 -0.13 -0.04 7.69 7.46 2qp1G1 VAL 22 H -0.00 0.26 -0.16 -0.55 8.24 7.78 2qp1G1 VAL 22 HA 0.01 0.47 1.06 -0.75 4.13 4.91 2qp1G1 VAL 22 HB 0.00 0.03 0.08 -0.04 2.12 2.20 2qp1G1 VAL 22 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 2qp1G1 VAL 22 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 2qp1G1 ILE 23 H 0.01 0.22 0.25 -0.55 8.25 8.18 2qp1G1 ILE 23 HA 0.00 0.24 0.54 -0.75 4.18 4.21 2qp1G1 ILE 23 HB 0.02 0.00 0.01 -0.04 1.89 1.89 2qp1G1 ILE 23 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.22 2qp1G1 ILE 23 HG13 -0.02 0.16 -0.49 -0.04 1.21 0.82 2qp1G1 ILE 23 HG23 -0.01 -0.01 -0.30 -0.04 0.93 0.56 2qp1G1 ILE 23 HD13 0.02 -0.00 -0.41 -0.04 0.88 0.45 2qp1G1 THR 24 H 0.01 0.24 -0.07 -0.55 8.28 7.92 2qp1G1 THR 24 HA 0.01 0.60 0.92 -0.75 4.39 5.17 2qp1G1 THR 24 HB 0.01 -0.03 0.21 -0.04 4.32 4.47 2qp1G1 THR 24 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 2qp1G1 ILE 25 H 0.02 0.57 0.16 -0.55 8.25 8.46 2qp1G1 ILE 25 HA 0.02 -0.22 0.61 -0.75 4.18 3.84 2qp1G1 ILE 25 HB 0.02 0.04 0.10 -0.04 1.89 2.02 2qp1G1 ILE 25 HG12 0.02 0.08 -0.06 -0.04 1.49 1.50 2qp1G1 ILE 25 HG13 0.01 -0.07 -0.03 -0.04 1.21 1.08 2qp1G1 ILE 25 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 2qp1G1 ILE 25 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 2qp1G1 LYS 26 H 0.02 -0.28 0.43 -0.55 8.42 8.03 2qp1G1 LYS 26 HA 0.01 0.17 0.98 -0.75 4.32 4.72 2qp1G1 LYS 26 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 2qp1G1 LYS 26 HB3 0.01 -0.10 0.23 -0.04 1.79 1.89 2qp1G1 LYS 26 HG2 0.01 -0.02 0.07 -0.04 1.46 1.47 2qp1G1 LYS 26 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2qp1G1 LYS 26 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 2qp1G1 LYS 26 HD3 0.01 0.26 -0.44 -0.04 1.68 1.46 2qp1G1 LYS 26 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.85 2qp1G1 LYS 26 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2qp1G1 GLY 27 H 0.00 0.23 0.25 -0.55 8.43 8.37 2qp1G1 GLY 27 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 2qp1G1 GLY 27 HA3 -0.00 0.18 0.46 -0.51 4.01 4.13 2qp1G1 LYS 28 H -0.01 0.05 0.16 -0.55 8.42 8.07 2qp1G1 LYS 28 HA -0.01 -0.03 0.31 -0.75 4.32 3.84 2qp1G1 LYS 28 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 2qp1G1 LYS 28 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.85 2qp1G1 LYS 28 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 2qp1G1 LYS 28 HG3 -0.02 0.13 -0.47 -0.04 1.46 1.06 2qp1G1 LYS 28 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.57 2qp1G1 LYS 28 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.61 2qp1G1 LYS 28 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.86 2qp1G1 LYS 28 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2qp1G1 ASN 29 H -0.01 0.04 0.07 -0.55 8.53 8.09 2qp1G1 ASN 29 HA -0.01 -0.06 0.38 -0.75 4.76 4.31 2qp1G1 ASN 29 HB2 -0.03 -0.08 -0.18 -0.04 2.88 2.55 2qp1G1 ASN 29 HB3 -0.04 0.31 0.11 -0.04 2.79 3.13 2qp1G1 ASN 29 HD21 -0.05 -0.15 -0.02 -0.04 7.03 6.77 2qp1G1 ASN 29 HD22 -0.08 0.50 0.06 -0.04 7.74 8.18 2qp1G1 GLY 30 H -0.02 0.74 0.17 -0.55 8.43 8.77 2qp1G1 GLY 30 HA2 0.01 -0.02 0.49 -0.51 4.01 3.98 2qp1G1 GLY 30 HA3 0.00 -0.02 0.16 -0.51 4.01 3.65 2qp1G1 GLU 31 H 0.01 0.22 0.13 -0.55 8.60 8.42 2qp1G1 GLU 31 HA 0.01 0.02 0.41 -0.75 4.29 3.97 2qp1G1 GLU 31 HB2 0.01 0.01 0.21 -0.04 2.09 2.27 2qp1G1 GLU 31 HB3 0.01 -0.03 0.23 -0.04 1.99 2.15 2qp1G1 GLU 31 HG2 0.00 -0.04 0.03 -0.04 2.34 2.30 2qp1G1 GLU 31 HG3 0.00 -0.02 0.01 -0.04 2.34 2.28 2qp1G1 LEU 32 H 0.01 0.54 0.37 -0.55 8.37 8.74 2qp1G1 LEU 32 HA 0.01 0.41 0.42 -0.75 4.35 4.43 2qp1G1 LEU 32 HB2 0.01 0.22 -0.00 -0.04 1.64 1.83 2qp1G1 LEU 32 HB3 0.01 -0.12 -0.05 -0.04 1.64 1.44 2qp1G1 LEU 32 HG 0.01 -0.06 -0.20 -0.04 1.64 1.35 2qp1G1 LEU 32 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2qp1G1 LEU 32 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 2qp1G1 THR 33 H 0.02 0.09 0.05 -0.55 8.28 7.89 2qp1G1 THR 33 HA 0.02 0.10 0.68 -0.75 4.39 4.44 2qp1G1 THR 33 HB 0.03 -0.01 0.01 -0.04 4.32 4.31 2qp1G1 THR 33 HG23 0.04 0.04 -0.15 -0.04 1.22 1.11 2qp1G1 ARG 34 H 0.02 0.00 0.18 -0.55 8.46 8.11 2qp1G1 ARG 34 HA 0.01 0.64 1.13 -0.75 4.34 5.37 2qp1G1 ARG 34 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 2qp1G1 ARG 34 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 2qp1G1 ARG 34 HG2 0.01 -0.00 0.12 -0.04 1.67 1.76 2qp1G1 ARG 34 HG3 0.01 0.02 -0.01 -0.04 1.67 1.64 2qp1G1 ARG 34 HD2 0.01 0.03 -0.11 -0.04 3.22 3.11 2qp1G1 ARG 34 HD3 0.01 -0.23 -0.34 -0.04 3.22 2.62 2qp1G1 THR 35 H 0.01 0.19 0.35 -0.55 8.28 8.29 2qp1G1 THR 35 HA 0.01 0.12 0.76 -0.75 4.39 4.53 2qp1G1 THR 35 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 2qp1G1 THR 35 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 2qp1G1 LEU 36 H 0.00 0.17 0.23 -0.55 8.37 8.23 2qp1G1 LEU 36 HA 0.01 0.41 1.07 -0.75 4.35 5.08 2qp1G1 LEU 36 HB2 0.00 -0.00 0.08 -0.04 1.64 1.68 2qp1G1 LEU 36 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 2qp1G1 LEU 36 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 2qp1G1 LEU 36 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 2qp1G1 LEU 36 HD23 0.01 -0.07 -0.16 -0.04 0.89 0.62 2qp1G1 ASN 37 H -0.00 0.17 0.13 -0.55 8.53 8.28 2qp1G1 ASN 37 HA -0.01 0.23 0.90 -0.75 4.76 5.13 2qp1G1 ASN 37 HB2 -0.03 0.03 0.20 -0.04 2.88 3.04 2qp1G1 ASN 37 HB3 -0.02 -0.19 0.22 -0.04 2.79 2.76 2qp1G1 ASN 37 HD21 0.03 0.04 -0.17 -0.04 7.03 6.89 2qp1G1 ASN 37 HD22 -0.00 0.00 0.03 -0.04 7.74 7.72 2qp1G1 ASP 38 H -0.07 -0.08 0.17 -0.55 8.40 7.87 2qp1G1 ASP 38 HA -0.03 0.11 0.42 -0.75 4.63 4.38 2qp1G1 ASP 38 HB2 0.04 0.01 0.04 -0.04 2.71 2.75 2qp1G1 ASP 38 HB3 0.01 0.30 0.10 -0.04 2.70 3.07 2qp1G1 ALA 39 H -0.17 -0.01 0.17 -0.55 8.40 7.84 2qp1G1 ALA 39 HA -0.63 0.27 0.73 -0.75 4.34 3.95 2qp1G1 ALA 39 HB3 -0.73 -0.01 -0.04 -0.04 1.41 0.59 2qp1G1 VAL 40 H -0.12 -0.23 0.15 -0.55 8.24 7.50 2qp1G1 VAL 40 HA -0.07 0.13 0.51 -0.75 4.13 3.94 2qp1G1 VAL 40 HB 0.04 0.01 0.03 -0.04 2.12 2.17 2qp1G1 VAL 40 HG13 0.18 -0.00 -0.02 -0.04 0.97 1.09 2qp1G1 VAL 40 HG23 -0.04 -0.05 -0.07 -0.04 0.95 0.75 2qp1G1 GLU 41 H -0.03 0.07 0.22 -0.55 8.60 8.31 2qp1G1 GLU 41 HA -0.08 0.24 0.80 -0.75 4.29 4.48 2qp1G1 GLU 41 HB2 -0.13 0.31 0.02 -0.04 2.09 2.25 2qp1G1 GLU 41 HB3 -0.11 -0.10 0.18 -0.04 1.99 1.91 2qp1G1 GLU 41 HG2 -0.09 -0.04 -0.06 -0.04 2.34 2.11 2qp1G1 GLU 41 HG3 -0.09 0.04 -0.07 -0.04 2.34 2.18 2qp1G1 VAL 42 H -0.04 0.14 -0.28 -0.55 8.24 7.51 2qp1G1 VAL 42 HA -0.74 0.54 0.61 -0.75 4.13 3.78 2qp1G1 VAL 42 HB 0.11 -0.06 0.01 -0.04 2.12 2.14 2qp1G1 VAL 42 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.82 2qp1G1 VAL 42 HG23 -0.31 0.01 -0.17 -0.04 0.95 0.43 2qp1G1 LYS 43 H -0.48 0.39 0.38 -0.55 8.42 8.15 2qp1G1 LYS 43 HA -0.14 0.18 0.80 -0.75 4.32 4.40 2qp1G1 LYS 43 HB2 -0.14 -0.04 -0.05 -0.04 1.87 1.59 2qp1G1 LYS 43 HB3 -0.08 -0.12 0.08 -0.04 1.79 1.63 2qp1G1 LYS 43 HG2 -0.11 0.17 -0.41 -0.04 1.46 1.07 2qp1G1 LYS 43 HG3 -0.15 0.28 -0.43 -0.04 1.46 1.12 2qp1G1 LYS 43 HD2 -0.08 -0.01 -0.11 -0.04 1.69 1.46 2qp1G1 LYS 43 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 2qp1G1 LYS 43 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.85 2qp1G1 LYS 43 HE3 -0.05 0.05 -0.02 -0.04 2.99 2.92 2qp1G1 HIS 44 H 0.02 0.07 0.17 -0.55 8.41 8.11 2qp1G1 HIS 44 HA -0.09 0.33 0.94 -0.75 4.63 5.07 2qp1G1 HIS 44 HB2 -0.05 -0.07 0.17 -0.04 3.26 3.26 2qp1G1 HIS 44 HB3 -0.04 0.04 -0.02 -0.04 3.20 3.13 2qp1G1 HIS 44 HD2 -0.03 -0.06 0.06 -0.04 6.97 6.89 2qp1G1 HIS 44 HE1 -0.02 0.05 0.03 -0.04 7.75 7.76 2qp1G1 ALA 45 H 0.05 0.04 0.10 -0.55 8.40 8.04 2qp1G1 ALA 45 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 2qp1G1 ALA 45 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.40 2qp1G1 ASP 46 H 0.04 0.46 0.19 -0.55 8.40 8.53 2qp1G1 ASP 46 HA -0.02 0.17 0.71 -0.75 4.63 4.73 2qp1G1 ASP 46 HB2 0.00 -0.09 0.21 -0.04 2.71 2.79 2qp1G1 ASP 46 HB3 -0.01 0.07 0.02 -0.04 2.70 2.75 2qp1G1 ASN 47 H 0.01 0.10 0.11 -0.55 8.53 8.21 2qp1G1 ASN 47 HA 0.04 0.33 0.87 -0.75 4.76 5.25 2qp1G1 ASN 47 HB2 0.02 0.10 0.22 -0.04 2.88 3.18 2qp1G1 ASN 47 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 2qp1G1 ASN 47 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2qp1G1 ASN 47 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 2qp1G1 THR 48 H 0.06 0.25 -0.35 -0.55 8.28 7.69 2qp1G1 THR 48 HA 0.03 -0.10 0.83 -0.75 4.39 4.39 2qp1G1 THR 48 HB 0.02 0.09 0.18 -0.04 4.32 4.57 2qp1G1 THR 48 HG23 0.02 -0.04 -0.19 -0.04 1.22 0.97 2qp1G1 LEU 49 H -0.00 0.21 0.31 -0.55 8.37 8.34 2qp1G1 LEU 49 HA -0.21 0.40 1.12 -0.75 4.35 4.92 2qp1G1 LEU 49 HB2 -0.04 -0.05 -0.14 -0.04 1.64 1.36 2qp1G1 LEU 49 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 2qp1G1 LEU 49 HG -0.54 0.02 0.02 -0.04 1.64 1.10 2qp1G1 LEU 49 HD13 -0.37 0.05 -0.03 -0.04 0.93 0.54 2qp1G1 LEU 49 HD23 0.10 -0.03 -0.12 -0.04 0.89 0.79 2qp1G1 THR 50 H -0.35 0.56 0.29 -0.55 8.28 8.23 2qp1G1 THR 50 HA -0.13 0.29 0.87 -0.75 4.39 4.66 2qp1G1 THR 50 HB -0.20 -0.02 -0.01 -0.04 4.32 4.04 2qp1G1 THR 50 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.06 2qp1G1 PHE 51 H -0.01 0.26 0.12 -0.55 8.34 8.16 2qp1G1 PHE 51 HA -0.08 0.02 0.40 -0.75 4.62 4.20 2qp1G1 PHE 51 HB2 -0.03 0.22 0.07 -0.04 3.15 3.36 2qp1G1 PHE 51 HB3 -0.06 -0.15 -0.09 -0.04 3.06 2.72 2qp1G1 PHE 51 HD2 -0.04 -0.03 -0.19 -0.04 7.28 6.98 2qp1G1 PHE 51 HE2 -0.04 -0.04 -0.12 -0.04 7.38 7.14 2qp1G1 PHE 51 HZ -0.04 -0.05 -0.05 -0.04 7.32 7.13 2qp1G1 GLY 52 H -0.05 -0.00 0.19 -0.55 8.43 8.02 2qp1G1 GLY 52 HA2 -0.34 0.18 0.78 -0.51 4.01 4.13 2qp1G1 GLY 52 HA3 -0.22 0.10 0.31 -0.51 4.01 3.68 2qp1G1 PRO 53 HA -0.27 0.02 0.58 -0.51 4.44 4.26 2qp1G1 PRO 53 HB2 -0.41 0.09 0.01 -0.04 2.28 1.93 2qp1G1 PRO 53 HB3 -0.33 -0.10 0.18 -0.04 2.02 1.73 2qp1G1 PRO 53 HG2 -2.79 0.12 0.11 -0.04 2.03 -0.58 2qp1G1 PRO 53 HG3 -1.19 -0.13 0.20 -0.04 2.03 0.87 2qp1G1 PRO 53 HD2 -0.81 0.16 0.22 -0.04 3.68 3.22 2qp1G1 PRO 53 HD3 -1.12 0.19 0.25 -0.04 3.65 2.93 2qp1G1 ARG 54 H -0.18 0.03 0.25 -0.55 8.46 8.02 2qp1G1 ARG 54 HA -0.10 0.14 0.74 -0.75 4.34 4.37 2qp1G1 ARG 54 HB2 -0.48 -0.10 0.28 -0.04 1.90 1.56 2qp1G1 ARG 54 HB3 -0.20 0.04 -0.09 -0.04 1.80 1.50 2qp1G1 ARG 54 HG2 -0.16 0.08 -0.25 -0.04 1.67 1.30 2qp1G1 ARG 54 HG3 -0.30 -0.08 -0.10 -0.04 1.67 1.15 2qp1G1 ARG 54 HD2 -0.07 0.01 -0.06 -0.04 3.22 3.06 2qp1G1 ARG 54 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 2qp1G1 ASP 55 H 0.00 0.18 0.11 -0.55 8.40 8.14 2qp1G1 ASP 55 HA 0.05 -0.04 0.38 -0.75 4.63 4.26 2qp1G1 ASP 55 HB2 0.03 0.02 0.16 -0.04 2.71 2.89 2qp1G1 ASP 55 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 2qp1G1 GLY 56 H 0.09 0.04 0.25 -0.55 8.43 8.26 2qp1G1 GLY 56 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2qp1G1 GLY 56 HA3 0.02 0.21 0.82 -0.51 4.01 4.55 2qp1G1 TYR 57 H 0.18 0.15 0.14 -0.55 8.29 8.21 2qp1G1 TYR 57 HA 0.01 0.19 0.95 -0.75 4.56 4.96 2qp1G1 TYR 57 HB2 -0.00 0.12 0.15 -0.04 3.06 3.29 2qp1G1 TYR 57 HB3 0.01 -0.15 -0.05 -0.04 2.98 2.75 2qp1G1 TYR 57 HD2 0.00 -0.04 -0.40 -0.04 7.15 6.67 2qp1G1 TYR 57 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.72 2qp1G1 ALA 58 H 0.02 0.26 0.10 -0.55 8.40 8.23 2qp1G1 ALA 58 HA 0.08 0.10 0.43 -0.75 4.34 4.20 2qp1G1 ALA 58 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2qp1G1 ASP 59 H 0.13 0.06 -0.20 -0.55 8.40 7.84 2qp1G1 ASP 59 HA 0.09 0.17 0.53 -0.75 4.63 4.67 2qp1G1 ASP 59 HB2 0.08 0.01 0.12 -0.04 2.71 2.88 2qp1G1 ASP 59 HB3 0.08 0.03 0.06 -0.04 2.70 2.82 2qp1G1 GLY 60 H 0.17 0.46 -0.84 -0.55 8.43 7.67 2qp1G1 GLY 60 HA2 0.04 -0.05 0.29 -0.51 4.01 3.78 2qp1G1 GLY 60 HA3 0.10 0.14 0.35 -0.51 4.01 4.09 2qp1G1 TRP 61 H -0.14 0.10 0.14 -0.55 7.97 7.52 2qp1G1 TRP 61 HA 0.01 0.04 0.41 -0.75 4.62 4.33 2qp1G1 TRP 61 HB2 0.02 0.19 -0.21 -0.04 3.23 3.19 2qp1G1 TRP 61 HB3 0.01 0.11 0.12 -0.04 3.23 3.43 2qp1G1 TRP 61 HD1 0.02 0.02 -0.09 -0.04 7.22 7.14 2qp1G1 TRP 61 HE1 0.02 0.02 0.00 -0.04 10.20 10.20 2qp1G1 TRP 61 HE3 0.01 0.16 0.00 -0.04 7.59 7.73 2qp1G1 TRP 61 HZ2 0.02 0.02 0.02 -0.04 7.44 7.46 2qp1G1 TRP 61 HZ3 0.02 -0.10 -0.04 -0.04 7.13 6.97 2qp1G1 TRP 61 HH2 0.02 0.03 0.02 -0.04 7.19 7.22 2qp1G1 ALA 62 H 0.27 0.51 0.38 -0.55 8.40 9.01 2qp1G1 ALA 62 HA 0.12 0.04 0.40 -0.75 4.34 4.15 2qp1G1 ALA 62 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 2qp1G1 GLN 63 H 0.08 0.34 -0.62 -0.55 8.47 7.73 2qp1G1 GLN 63 HA 0.01 0.09 0.34 -0.75 4.36 4.05 2qp1G1 GLN 63 HB2 0.03 0.42 -0.03 -0.04 2.15 2.53 2qp1G1 GLN 63 HB3 -0.03 -0.13 -0.25 -0.04 2.02 1.57 2qp1G1 GLN 63 HG2 0.01 -0.04 -0.12 -0.04 2.40 2.21 2qp1G1 GLN 63 HG3 -0.01 -0.05 -0.06 -0.04 2.39 2.22 2qp1G1 GLN 63 HE21 0.02 0.03 -0.04 -0.04 6.97 6.93 2qp1G1 GLN 63 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2qp1G1 ALA 64 H 0.02 0.31 -0.39 -0.55 8.40 7.79 2qp1G1 ALA 64 HA -0.03 0.01 0.42 -0.75 4.34 3.99 2qp1G1 ALA 64 HB3 -0.04 0.04 -0.11 -0.04 1.41 1.26 2qp1G1 GLY 65 H 0.08 0.57 -0.01 -0.55 8.43 8.51 2qp1G1 GLY 65 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 2qp1G1 GLY 65 HA3 0.05 0.11 0.23 -0.51 4.01 3.88 2qp1G1 THR 66 H -0.01 0.63 -0.20 -0.55 8.28 8.15 2qp1G1 THR 66 HA -0.04 0.00 0.36 -0.75 4.39 3.96 2qp1G1 THR 66 HB -0.00 0.06 0.11 -0.04 4.32 4.44 2qp1G1 THR 66 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 2qp1G1 ALA 67 H -0.11 0.27 -0.78 -0.55 8.40 7.24 2qp1G1 ALA 67 HA -0.12 0.08 0.71 -0.75 4.34 4.26 2qp1G1 ALA 67 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.39 2qp1G1 ARG 68 H -0.28 0.33 -0.13 -0.55 8.46 7.83 2qp1G1 ARG 68 HA -1.56 0.06 0.41 -0.75 4.34 2.50 2qp1G1 ARG 68 HB2 -0.25 -0.04 0.12 -0.04 1.90 1.69 2qp1G1 ARG 68 HB3 -0.18 -0.12 0.21 -0.04 1.80 1.66 2qp1G1 ARG 68 HG2 -0.27 -0.01 -0.01 -0.04 1.67 1.34 2qp1G1 ARG 68 HG3 -0.01 0.18 0.19 -0.04 1.67 1.99 2qp1G1 ARG 68 HD2 -0.17 -0.13 -0.23 -0.04 3.22 2.65 2qp1G1 ARG 68 HD3 0.11 0.06 -0.16 -0.04 3.22 3.19 2qp1G1 ALA 69 H -0.15 0.36 0.07 -0.55 8.40 8.14 2qp1G1 ALA 69 HA -0.06 0.02 0.37 -0.75 4.34 3.92 2qp1G1 ALA 69 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 2qp1G1 LEU 70 H -0.13 0.17 -0.75 -0.55 8.37 7.12 2qp1G1 LEU 70 HA -0.04 -0.03 0.31 -0.75 4.35 3.83 2qp1G1 LEU 70 HB2 -0.08 0.33 0.17 -0.04 1.64 2.02 2qp1G1 LEU 70 HB3 -0.10 0.17 0.04 -0.04 1.64 1.70 2qp1G1 LEU 70 HG -0.04 0.02 0.05 -0.04 1.64 1.63 2qp1G1 LEU 70 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.76 2qp1G1 LEU 70 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.85 2qp1G1 LEU 71 H -0.17 0.58 -0.25 -0.55 8.37 7.99 2qp1G1 LEU 71 HA 0.03 0.00 0.50 -0.75 4.35 4.13 2qp1G1 LEU 71 HB2 -0.09 0.25 0.22 -0.04 1.64 1.98 2qp1G1 LEU 71 HB3 0.21 -0.04 -0.07 -0.04 1.64 1.69 2qp1G1 LEU 71 HG 0.54 -0.01 -0.03 -0.04 1.64 2.10 2qp1G1 LEU 71 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 2qp1G1 LEU 71 HD23 0.01 0.09 -0.04 -0.04 0.89 0.91 2qp1G1 ASN 72 H -0.04 0.50 -0.00 -0.55 8.53 8.45 2qp1G1 ASN 72 HA 0.05 0.06 0.39 -0.75 4.76 4.50 2qp1G1 ASN 72 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2qp1G1 ASN 72 HB3 -0.00 -0.02 0.17 -0.04 2.79 2.90 2qp1G1 ASN 72 HD21 0.02 -0.02 0.02 -0.04 7.03 7.02 2qp1G1 ASN 72 HD22 0.04 0.07 0.09 -0.04 7.74 7.89 2qp1G1 SER 73 H 0.03 0.94 -0.14 -0.55 8.46 8.74 2qp1G1 SER 73 HA 0.17 -0.02 0.37 -0.75 4.49 4.25 2qp1G1 SER 73 HB2 0.16 -0.14 0.03 -0.04 3.95 3.96 2qp1G1 SER 73 HB3 0.06 0.03 0.06 -0.04 3.93 4.04 2qp1G1 MET 74 H 0.07 0.38 -0.38 -0.55 8.47 7.99 2qp1G1 MET 74 HA 0.12 -0.02 0.41 -0.75 4.52 4.28 2qp1G1 MET 74 HB2 0.05 0.24 0.20 -0.04 2.15 2.59 2qp1G1 MET 74 HB3 0.05 -0.09 0.05 -0.04 2.03 2.00 2qp1G1 MET 74 HG2 0.05 -0.12 0.06 -0.04 2.63 2.58 2qp1G1 MET 74 HG3 0.04 0.39 0.29 -0.04 2.56 3.24 2qp1G1 MET 74 HE3 0.03 -0.01 -0.21 -0.04 2.10 1.86 2qp1G1 VAL 75 H 0.04 0.42 -0.11 -0.55 8.24 8.04 2qp1G1 VAL 75 HA 0.00 -0.02 0.33 -0.75 4.13 3.69 2qp1G1 VAL 75 HB 0.02 0.20 0.20 -0.04 2.12 2.49 2qp1G1 VAL 75 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 2qp1G1 VAL 75 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 2qp1G1 ILE 76 H -0.01 0.50 -0.11 -0.55 8.25 8.09 2qp1G1 ILE 76 HA -0.13 -0.08 0.40 -0.75 4.18 3.61 2qp1G1 ILE 76 HB -0.22 0.11 0.08 -0.04 1.89 1.83 2qp1G1 ILE 76 HG12 0.05 0.28 0.16 -0.04 1.49 1.94 2qp1G1 ILE 76 HG13 0.06 -0.11 -0.00 -0.04 1.21 1.12 2qp1G1 ILE 76 HG23 -0.17 -0.01 0.08 -0.04 0.93 0.80 2qp1G1 ILE 76 HD13 -0.01 -0.05 -0.00 -0.04 0.88 0.78 2qp1G1 GLY 77 H -0.09 0.43 -0.45 -0.55 8.43 7.78 2qp1G1 GLY 77 HA2 -0.58 -0.06 0.49 -0.51 4.01 3.35 2qp1G1 GLY 77 HA3 -0.01 0.22 0.42 -0.51 4.01 4.13 2qp1G1 VAL 78 H -0.04 0.48 0.06 -0.55 8.24 8.19 2qp1G1 VAL 78 HA -0.03 -0.12 0.63 -0.75 4.13 3.86 2qp1G1 VAL 78 HB -0.01 -0.07 0.00 -0.04 2.12 2.00 2qp1G1 VAL 78 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 2qp1G1 VAL 78 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2qp1G1 THR 79 H -0.12 0.08 -1.05 -0.55 8.28 6.63 2qp1G1 THR 79 HA -0.05 0.13 0.88 -0.75 4.39 4.59 2qp1G1 THR 79 HB -0.10 -0.11 0.23 -0.04 4.32 4.30 2qp1G1 THR 79 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.11 2qp1G1 GLU 80 H -0.12 0.11 0.20 -0.55 8.60 8.25 2qp1G1 GLU 80 HA -0.07 0.03 0.48 -0.75 4.29 3.97 2qp1G1 GLU 80 HB2 -0.13 0.07 0.14 -0.04 2.09 2.12 2qp1G1 GLU 80 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.84 2qp1G1 GLU 80 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.26 2qp1G1 GLU 80 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 2qp1G1 GLY 81 H -0.29 0.62 0.10 -0.55 8.43 8.32 2qp1G1 GLY 81 HA2 -0.27 0.14 0.48 -0.51 4.01 3.86 2qp1G1 GLY 81 HA3 -0.13 0.08 0.82 -0.51 4.01 4.26 2qp1G1 PHE 82 H 0.02 0.34 0.35 -0.55 8.34 8.49 2qp1G1 PHE 82 HA -0.02 0.09 0.72 -0.75 4.62 4.66 2qp1G1 PHE 82 HB2 -0.02 -0.05 -0.19 -0.04 3.15 2.86 2qp1G1 PHE 82 HB3 -0.02 0.01 -0.06 -0.04 3.06 2.95 2qp1G1 PHE 82 HD2 -0.02 -0.11 -0.31 -0.04 7.28 6.81 2qp1G1 PHE 82 HE2 -0.01 0.08 -0.13 -0.04 7.38 7.28 2qp1G1 PHE 82 HZ -0.01 0.13 -0.01 -0.04 7.32 7.39 2qp1G1 THR 83 H 0.18 0.06 0.07 -0.55 8.28 8.05 2qp1G1 THR 83 HA 0.04 0.12 0.45 -0.75 4.39 4.25 2qp1G1 THR 83 HB 0.01 -0.23 0.15 -0.04 4.32 4.21 2qp1G1 THR 83 HG23 0.04 0.02 -0.00 -0.04 1.22 1.23 2qp1G1 LYS 84 H 0.00 0.06 0.00 -0.55 8.42 7.93 2qp1G1 LYS 84 HA -0.03 0.12 0.41 -0.75 4.32 4.06 2qp1G1 LYS 84 HB2 0.02 -0.22 0.11 -0.04 1.87 1.74 2qp1G1 LYS 84 HB3 0.01 0.86 0.21 -0.04 1.79 2.84 2qp1G1 LYS 84 HG2 0.01 -0.67 0.15 -0.04 1.46 0.92 2qp1G1 LYS 84 HG3 0.02 -0.23 -0.12 -0.04 1.46 1.08 2qp1G1 LYS 84 HD2 0.02 -0.01 -0.60 -0.04 1.69 1.06 2qp1G1 LYS 84 HD3 0.03 0.44 -0.79 -0.04 1.68 1.32 2qp1G1 LYS 84 HE2 0.02 -0.13 0.01 -0.04 2.99 2.85 2qp1G1 LYS 84 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2qp1G1 LYS 85 H 0.01 0.09 0.14 -0.55 8.42 8.10 2qp1G1 LYS 85 HA 0.02 0.02 0.46 -0.75 4.32 4.07 2qp1G1 LYS 85 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2qp1G1 LYS 85 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2qp1G1 LYS 85 HG2 -0.02 0.38 -0.11 -0.04 1.46 1.67 2qp1G1 LYS 85 HG3 0.00 0.01 -0.01 -0.04 1.46 1.41 2qp1G1 LYS 85 HD2 -0.00 -0.36 -0.16 -0.04 1.69 1.14 2qp1G1 LYS 85 HD3 -0.02 0.08 -0.13 -0.04 1.68 1.56 2qp1G1 LYS 85 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 2qp1G1 LYS 85 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2qp1G1 LEU 86 H 0.05 0.53 0.26 -0.55 8.37 8.66 2qp1G1 LEU 86 HA 0.13 -0.23 1.04 -0.75 4.35 4.54 2qp1G1 LEU 86 HB2 0.12 -0.06 -0.21 -0.04 1.64 1.45 2qp1G1 LEU 86 HB3 0.08 -0.02 0.04 -0.04 1.64 1.70 2qp1G1 LEU 86 HG 0.52 0.03 -0.04 -0.04 1.64 2.11 2qp1G1 LEU 86 HD13 0.12 -0.00 -0.16 -0.04 0.93 0.86 2qp1G1 LEU 86 HD23 0.06 -0.00 -0.42 -0.04 0.89 0.49 2qp1G1 GLN 87 H 0.07 0.25 0.28 -0.55 8.47 8.52 2qp1G1 GLN 87 HA 0.03 0.09 0.96 -0.75 4.36 4.69 2qp1G1 GLN 87 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 2qp1G1 GLN 87 HB3 0.03 -0.10 0.09 -0.04 2.02 2.00 2qp1G1 GLN 87 HG2 0.04 -0.12 0.18 -0.04 2.40 2.47 2qp1G1 GLN 87 HG3 0.03 0.07 -0.03 -0.04 2.39 2.41 2qp1G1 GLN 87 HE21 0.02 -0.02 0.07 -0.04 6.97 7.00 2qp1G1 GLN 87 HE22 0.03 0.17 0.19 -0.04 7.69 8.05 2qp1G1 LEU 88 H 0.03 0.29 0.12 -0.55 8.37 8.26 2qp1G1 LEU 88 HA 0.04 0.14 0.96 -0.75 4.35 4.74 2qp1G1 LEU 88 HB2 0.12 -0.08 -0.15 -0.04 1.64 1.48 2qp1G1 LEU 88 HB3 0.05 -0.03 -0.18 -0.04 1.64 1.44 2qp1G1 LEU 88 HG 0.04 -0.05 -0.08 -0.04 1.64 1.51 2qp1G1 LEU 88 HD13 0.11 -0.00 -0.26 -0.04 0.93 0.73 2qp1G1 LEU 88 HD23 0.04 0.02 -0.21 -0.04 0.89 0.70 2qp1G1 VAL 89 H 0.03 0.18 -0.04 -0.55 8.24 7.86 2qp1G1 VAL 89 HA -0.07 0.27 0.88 -0.75 4.13 4.45 2qp1G1 VAL 89 HB -0.08 -0.36 0.35 -0.04 2.12 1.99 2qp1G1 VAL 89 HG13 -0.08 0.02 0.03 -0.04 0.97 0.90 2qp1G1 VAL 89 HG23 -0.01 0.13 -0.02 -0.04 0.95 1.01 2qp1G1 GLY 90 H -0.27 0.10 0.17 -0.55 8.43 7.88 2qp1G1 GLY 90 HA2 -0.59 0.01 0.34 -0.51 4.01 3.26 2qp1G1 GLY 90 HA3 -2.52 0.02 0.37 -0.51 4.01 1.38 2qp1G1 VAL 91 H -0.47 0.05 0.10 -0.55 8.24 7.37 2qp1G1 VAL 91 HA -0.10 0.28 0.85 -0.75 4.13 4.40 2qp1G1 VAL 91 HB 0.03 0.05 0.17 -0.04 2.12 2.33 2qp1G1 VAL 91 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.89 2qp1G1 VAL 91 HG23 0.13 -0.02 0.14 -0.04 0.95 1.17 2qp1G1 GLY 92 H 0.13 0.13 0.13 -0.55 8.43 8.27 2qp1G1 GLY 92 HA2 0.08 0.08 0.34 -0.51 4.01 4.01 2qp1G1 GLY 92 HA3 0.10 0.04 0.38 -0.51 4.01 4.03 2qp1G1 TYR 93 H 0.34 0.14 -1.19 -0.55 8.29 7.04 2qp1G1 TYR 93 HA 0.01 0.14 0.43 -0.75 4.56 4.39 2qp1G1 TYR 93 HB2 0.01 0.22 0.01 -0.04 3.06 3.26 2qp1G1 TYR 93 HB3 0.00 0.00 -0.11 -0.04 2.98 2.84 2qp1G1 TYR 93 HD2 0.03 -0.05 -0.20 -0.04 7.15 6.88 2qp1G1 TYR 93 HE2 0.04 0.02 -0.16 -0.04 6.85 6.72 2qp1G1 ARG 94 H 0.12 0.14 -0.09 -0.55 8.46 8.07 2qp1G1 ARG 94 HA 0.05 -0.05 0.06 -0.75 4.34 3.64 2qp1G1 ARG 94 HB2 0.02 -0.07 0.16 -0.04 1.90 1.97 2qp1G1 ARG 94 HB3 0.03 -0.11 -0.03 -0.04 1.80 1.64 2qp1G1 ARG 94 HG2 0.04 -0.10 -0.16 -0.04 1.67 1.41 2qp1G1 ARG 94 HG3 0.08 -0.18 -1.18 -0.04 1.67 0.36 2qp1G1 ARG 94 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.08 2qp1G1 ARG 94 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 2qp1G1 ALA 95 H 0.01 0.08 0.13 -0.55 8.40 8.08 2qp1G1 ALA 95 HA -0.01 0.10 0.63 -0.75 4.34 4.30 2qp1G1 ALA 95 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.36 2qp1G1 ALA 96 H -0.02 0.07 -0.06 -0.55 8.40 7.85 2qp1G1 ALA 96 HA -0.01 0.12 0.44 -0.75 4.34 4.15 2qp1G1 ALA 96 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 2qp1G1 VAL 97 H -0.03 -0.06 0.06 -0.55 8.24 7.66 2qp1G1 VAL 97 HA -0.03 -0.09 0.19 -0.75 4.13 3.45 2qp1G1 VAL 97 HB -0.01 0.26 0.27 -0.04 2.12 2.60 2qp1G1 VAL 97 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.69 2qp1G1 VAL 97 HG23 -0.02 -0.06 -0.30 -0.04 0.95 0.52 2qp1G1 LYS 98 H -0.02 0.03 -0.21 -0.55 8.42 7.67 2qp1G1 LYS 98 HA -0.01 0.29 0.82 -0.75 4.32 4.67 2qp1G1 LYS 98 HB2 -0.01 0.00 0.17 -0.04 1.87 1.99 2qp1G1 LYS 98 HB3 -0.01 0.05 0.18 -0.04 1.79 1.97 2qp1G1 LYS 98 HG2 -0.01 0.11 -0.10 -0.04 1.46 1.42 2qp1G1 LYS 98 HG3 -0.01 -0.16 -0.74 -0.04 1.46 0.51 2qp1G1 LYS 98 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2qp1G1 LYS 98 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2qp1G1 LYS 98 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2qp1G1 LYS 98 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2qp1G1 GLY 99 H -0.02 0.24 -0.20 -0.55 8.43 7.90 2qp1G1 GLY 99 HA2 -0.01 0.09 0.38 -0.51 4.01 3.95 2qp1G1 GLY 99 HA3 -0.01 0.23 0.88 -0.51 4.01 4.60 2qp1G1 ASN 100 H -0.03 -0.25 -0.23 -0.55 8.53 7.48 2qp1G1 ASN 100 HA -0.05 0.09 0.45 -0.75 4.76 4.49 2qp1G1 ASN 100 HB2 -0.05 -0.04 0.21 -0.04 2.88 2.96 2qp1G1 ASN 100 HB3 -0.03 0.23 -0.05 -0.04 2.79 2.90 2qp1G1 ASN 100 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 2qp1G1 ASN 100 HD22 -0.03 0.12 0.02 -0.04 7.74 7.80 2qp1G1 VAL 101 H -0.03 -0.10 -0.05 -0.55 8.24 7.50 2qp1G1 VAL 101 HA -0.05 0.44 0.51 -0.75 4.13 4.27 2qp1G1 VAL 101 HB -0.01 0.00 -0.03 -0.04 2.12 2.04 2qp1G1 VAL 101 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2qp1G1 VAL 101 HG23 -0.01 -0.02 0.10 -0.04 0.95 0.97 2qp1G1 ILE 102 H -0.08 0.69 -0.06 -0.55 8.25 8.25 2qp1G1 ILE 102 HA -0.04 -0.28 0.44 -0.75 4.18 3.54 2qp1G1 ILE 102 HB -0.08 0.01 0.18 -0.04 1.89 1.97 2qp1G1 ILE 102 HG12 -0.06 -0.10 -0.09 -0.04 1.49 1.19 2qp1G1 ILE 102 HG13 -0.11 0.25 0.00 -0.04 1.21 1.32 2qp1G1 ILE 102 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.73 2qp1G1 ILE 102 HD13 -0.07 0.02 -0.08 -0.04 0.88 0.71 2qp1G1 ASN 103 H -0.03 0.18 0.27 -0.55 8.53 8.40 2qp1G1 ASN 103 HA -0.03 -0.15 0.51 -0.75 4.76 4.33 2qp1G1 ASN 103 HB2 -0.01 0.06 0.14 -0.04 2.88 3.03 2qp1G1 ASN 103 HB3 -0.02 0.00 0.22 -0.04 2.79 2.95 2qp1G1 ASN 103 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 2qp1G1 ASN 103 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 2qp1G1 LEU 104 H -0.10 -0.03 0.43 -0.55 8.37 8.12 2qp1G1 LEU 104 HA -0.07 0.28 0.62 -0.75 4.35 4.43 2qp1G1 LEU 104 HB2 -0.24 -0.07 0.09 -0.04 1.64 1.38 2qp1G1 LEU 104 HB3 -0.17 0.06 -0.01 -0.04 1.64 1.47 2qp1G1 LEU 104 HG -0.13 0.00 -0.09 -0.04 1.64 1.38 2qp1G1 LEU 104 HD13 -0.27 -0.00 -0.01 -0.04 0.93 0.61 2qp1G1 LEU 104 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 2qp1G1 SER 105 H -0.07 0.47 -0.01 -0.55 8.46 8.30 2qp1G1 SER 105 HA -0.13 0.18 0.54 -0.75 4.49 4.32 2qp1G1 SER 105 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.93 2qp1G1 SER 105 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 2qp1G1 LEU 106 H -0.23 0.21 -0.01 -0.55 8.37 7.80 2qp1G1 LEU 106 HA -0.47 0.12 0.85 -0.75 4.35 4.10 2qp1G1 LEU 106 HB2 -0.69 0.01 0.12 -0.04 1.64 1.04 2qp1G1 LEU 106 HB3 -0.80 -0.03 0.01 -0.04 1.64 0.78 2qp1G1 LEU 106 HG -0.29 0.02 0.07 -0.04 1.64 1.39 2qp1G1 LEU 106 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.76 2qp1G1 LEU 106 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 2qp1G1 GLY 107 H -0.08 0.23 -0.14 -0.55 8.43 7.90 2qp1G1 GLY 107 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 2qp1G1 GLY 107 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 2qp1G1 PHE 108 H 0.39 0.46 -0.71 -0.55 8.34 7.93 2qp1G1 PHE 108 HA -0.03 -0.02 0.36 -0.75 4.62 4.17 2qp1G1 PHE 108 HB2 -0.21 -0.00 0.06 -0.04 3.15 2.95 2qp1G1 PHE 108 HB3 -0.36 0.03 0.03 -0.04 3.06 2.72 2qp1G1 PHE 108 HD2 -0.14 0.17 0.12 -0.04 7.28 7.39 2qp1G1 PHE 108 HE2 -0.08 0.02 0.08 -0.04 7.38 7.36 2qp1G1 PHE 108 HZ -0.12 0.02 0.05 -0.04 7.32 7.23 2qp1G1 SER 109 H 0.13 0.09 0.14 -0.55 8.46 8.27 2qp1G1 SER 109 HA 0.09 0.12 0.43 -0.75 4.49 4.38 2qp1G1 SER 109 HB2 0.07 -0.02 0.21 -0.04 3.95 4.17 2qp1G1 SER 109 HB3 0.05 -0.00 0.15 -0.04 3.93 4.08 2qp1G1 HIS 110 H 0.09 0.35 -1.02 -0.55 8.41 7.28 2qp1G1 HIS 110 HA 0.05 0.03 0.34 -0.75 4.63 4.29 2qp1G1 HIS 110 HB2 0.05 -0.02 0.06 -0.04 3.26 3.31 2qp1G1 HIS 110 HB3 0.05 0.15 -0.04 -0.04 3.20 3.31 2qp1G1 HIS 110 HD2 0.07 -0.01 -0.19 -0.04 6.97 6.79 2qp1G1 HIS 110 HE1 0.23 -0.05 -0.04 -0.04 7.75 7.84 2qp1G1 PRO 111 HA -0.05 0.20 0.37 -0.51 4.44 4.44 2qp1G1 PRO 111 HB2 0.04 0.02 -0.01 -0.04 2.28 2.28 2qp1G1 PRO 111 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 2qp1G1 PRO 111 HG2 0.04 0.02 0.02 -0.04 2.03 2.07 2qp1G1 PRO 111 HG3 0.03 0.06 0.00 -0.04 2.03 2.08 2qp1G1 PRO 111 HD2 0.14 0.10 0.11 -0.04 3.68 3.99 2qp1G1 PRO 111 HD3 0.10 0.12 0.14 -0.04 3.65 3.97 2qp1G1 VAL 112 H -0.04 -0.08 0.07 -0.55 8.24 7.64 2qp1G1 VAL 112 HA -0.02 0.17 0.67 -0.75 4.13 4.19 2qp1G1 VAL 112 HB -0.15 -0.23 0.27 -0.04 2.12 1.97 2qp1G1 VAL 112 HG13 -0.20 -0.04 -0.13 -0.04 0.97 0.56 2qp1G1 VAL 112 HG23 -0.21 0.05 -0.18 -0.04 0.95 0.57 2qp1G1 ASP 113 H -0.06 -0.08 0.29 -0.55 8.40 8.01 2qp1G1 ASP 113 HA -0.02 -0.03 -0.45 -0.75 4.63 3.37 2qp1G1 ASP 113 HB2 0.02 0.30 -0.06 -0.04 2.71 2.93 2qp1G1 ASP 113 HB3 0.01 -0.03 0.09 -0.04 2.70 2.72 2qp1G1 HIS 114 H -0.02 0.21 0.00 -0.55 8.41 8.05 2qp1G1 HIS 114 HA -0.04 0.09 0.43 -0.75 4.63 4.36 2qp1G1 HIS 114 HB2 -0.33 0.02 0.04 -0.04 3.26 2.95 2qp1G1 HIS 114 HB3 -0.20 -0.08 0.14 -0.04 3.20 3.01 2qp1G1 HIS 114 HD2 0.01 -0.07 0.06 -0.04 6.97 6.92 2qp1G1 HIS 114 HE1 -0.00 0.07 0.03 -0.04 7.75 7.80 2qp1G1 GLN 115 H 0.11 0.12 0.22 -0.55 8.47 8.38 2qp1G1 GLN 115 HA -0.10 0.18 0.60 -0.75 4.36 4.29 2qp1G1 GLN 115 HB2 -0.03 0.03 0.02 -0.04 2.15 2.14 2qp1G1 GLN 115 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2qp1G1 GLN 115 HG2 -0.00 0.04 -0.26 -0.04 2.40 2.14 2qp1G1 GLN 115 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.35 2qp1G1 GLN 115 HE21 0.28 -0.02 0.04 -0.04 6.97 7.23 2qp1G1 GLN 115 HE22 0.10 0.00 -0.02 -0.04 7.69 7.73 2qp1G1 LEU 116 H -0.12 0.18 0.26 -0.55 8.37 8.15 2qp1G1 LEU 116 HA -0.21 0.14 0.82 -0.75 4.35 4.34 2qp1G1 LEU 116 HB2 -0.09 -0.06 0.24 -0.04 1.64 1.68 2qp1G1 LEU 116 HB3 -0.07 0.10 -0.00 -0.04 1.64 1.63 2qp1G1 LEU 116 HG -0.16 0.01 -0.04 -0.04 1.64 1.42 2qp1G1 LEU 116 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.61 2qp1G1 LEU 116 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 2qp1G1 PRO 117 HA -0.01 0.08 0.39 -0.51 4.44 4.39 2qp1G1 PRO 117 HB2 -0.01 -0.29 0.21 -0.04 2.28 2.14 2qp1G1 PRO 117 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2qp1G1 PRO 117 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2qp1G1 PRO 117 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2qp1G1 PRO 117 HD2 -0.04 0.12 0.15 -0.04 3.68 3.87 2qp1G1 PRO 117 HD3 -0.07 0.22 0.25 -0.04 3.65 4.00 2qp1G1 ALA 118 H -0.01 -0.01 0.04 -0.55 8.40 7.88 2qp1G1 ALA 118 HA -0.01 0.16 0.42 -0.75 4.34 4.16 2qp1G1 ALA 118 HB3 -0.00 0.05 0.02 -0.04 1.41 1.45 2qp1G1 GLY 119 H 0.01 0.12 0.13 -0.55 8.43 8.14 2qp1G1 GLY 119 HA2 0.01 0.17 0.43 -0.51 4.01 4.12 2qp1G1 GLY 119 HA3 0.02 0.00 0.42 -0.51 4.01 3.94 2qp1G1 ILE 120 H 0.00 0.26 -1.16 -0.55 8.25 6.80 2qp1G1 ILE 120 HA 0.02 0.20 0.68 -0.75 4.18 4.33 2qp1G1 ILE 120 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 2qp1G1 ILE 120 HG12 0.02 0.29 -0.44 -0.04 1.49 1.32 2qp1G1 ILE 120 HG13 0.01 -0.06 -0.22 -0.04 1.21 0.90 2qp1G1 ILE 120 HG23 -0.00 -0.06 -0.18 -0.04 0.93 0.65 2qp1G1 ILE 120 HD13 -0.01 -0.03 -0.46 -0.04 0.88 0.34 2qp1G1 THR 121 H 0.01 0.70 0.32 -0.55 8.28 8.75 2qp1G1 THR 121 HA -0.02 0.14 0.94 -0.75 4.39 4.69 2qp1G1 THR 121 HB -0.00 -0.00 0.08 -0.04 4.32 4.35 2qp1G1 THR 121 HG23 -0.02 0.05 0.13 -0.04 1.22 1.34 2qp1G1 ALA 122 H -0.02 0.16 0.16 -0.55 8.40 8.16 2qp1G1 ALA 122 HA -0.00 0.21 1.13 -0.75 4.34 4.92 2qp1G1 ALA 122 HB3 -0.01 -0.05 -0.16 -0.04 1.41 1.15 2qp1G1 GLU 123 H -0.00 0.38 0.30 -0.55 8.60 8.72 2qp1G1 GLU 123 HA -0.01 0.03 0.46 -0.75 4.29 4.02 2qp1G1 GLU 123 HB2 -0.01 0.15 0.07 -0.04 2.09 2.25 2qp1G1 GLU 123 HB3 -0.00 -0.03 -0.15 -0.04 1.99 1.77 2qp1G1 GLU 123 HG2 -0.00 -0.09 -0.02 -0.04 2.34 2.18 2qp1G1 GLU 123 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.27 2qp1G1 CYS 124 H -0.01 0.24 0.10 -0.55 8.50 8.28 2qp1G1 CYS 124 HA 0.00 0.28 1.06 -0.75 4.58 5.17 2qp1G1 CYS 124 HB2 0.00 0.28 0.11 -0.04 2.97 3.33 2qp1G1 CYS 124 HB3 -0.00 -0.21 0.02 -0.04 2.97 2.74 2qp1G1 PRO 125 HA 0.00 0.05 0.38 -0.51 4.44 4.36 2qp1G1 PRO 125 HB2 0.01 -0.05 0.03 -0.04 2.28 2.22 2qp1G1 PRO 125 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2qp1G1 PRO 125 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 2qp1G1 PRO 125 HG3 0.00 0.04 -0.05 -0.04 2.03 1.98 2qp1G1 PRO 125 HD2 0.01 0.01 -0.17 -0.04 3.68 3.49 2qp1G1 PRO 125 HD3 0.00 0.38 0.04 -0.04 3.65 4.04 2qp1G1 THR 126 H 0.01 0.11 -0.10 -0.55 8.28 7.75 2qp1G1 THR 126 HA 0.00 0.22 0.78 -0.75 4.39 4.65 2qp1G1 THR 126 HB 0.01 -0.01 -0.20 -0.04 4.32 4.08 2qp1G1 THR 126 HG23 0.00 -0.04 0.05 -0.04 1.22 1.20 2qp1G1 GLN 127 H 0.01 0.13 0.08 -0.55 8.47 8.14 2qp1G1 GLN 127 HA 0.01 0.10 0.35 -0.75 4.36 4.06 2qp1G1 GLN 127 HB2 0.01 0.03 0.15 -0.04 2.15 2.29 2qp1G1 GLN 127 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 2qp1G1 GLN 127 HG2 0.02 -0.08 -0.10 -0.04 2.40 2.20 2qp1G1 GLN 127 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 2qp1G1 GLN 127 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2qp1G1 GLN 127 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2qp1G1 THR 128 H 0.01 0.09 -0.14 -0.55 8.28 7.69 2qp1G1 THR 128 HA 0.02 0.17 0.58 -0.75 4.39 4.41 2qp1G1 THR 128 HB 0.01 0.21 0.21 -0.04 4.32 4.71 2qp1G1 THR 128 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.17 2qp1G1 GLU 129 H 0.01 0.62 -0.51 -0.55 8.60 8.17 2qp1G1 GLU 129 HA 0.02 0.11 0.77 -0.75 4.29 4.43 2qp1G1 GLU 129 HB2 0.01 0.02 -0.31 -0.04 2.09 1.77 2qp1G1 GLU 129 HB3 0.01 -0.40 0.03 -0.04 1.99 1.58 2qp1G1 GLU 129 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.19 2qp1G1 GLU 129 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 2qp1G1 ILE 130 H 0.02 0.48 0.26 -0.55 8.25 8.46 2qp1G1 ILE 130 HA 0.01 0.26 0.91 -0.75 4.18 4.60 2qp1G1 ILE 130 HB 0.02 0.09 0.01 -0.04 1.89 1.97 2qp1G1 ILE 130 HG12 -0.00 -0.05 -0.08 -0.04 1.49 1.32 2qp1G1 ILE 130 HG13 0.01 0.06 -0.70 -0.04 1.21 0.53 2qp1G1 ILE 130 HG23 0.01 -0.04 -0.26 -0.04 0.93 0.60 2qp1G1 ILE 130 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.68 2qp1G1 VAL 131 H 0.01 0.60 0.31 -0.55 8.24 8.61 2qp1G1 VAL 131 HA 0.02 0.04 0.84 -0.75 4.13 4.29 2qp1G1 VAL 131 HB 0.01 0.02 -0.03 -0.04 2.12 2.08 2qp1G1 VAL 131 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.85 2qp1G1 VAL 131 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 2qp1G1 LEU 132 H 0.02 0.14 0.05 -0.55 8.37 8.03 2qp1G1 LEU 132 HA 0.00 0.18 1.14 -0.75 4.35 4.91 2qp1G1 LEU 132 HB2 0.01 0.07 -0.28 -0.04 1.64 1.39 2qp1G1 LEU 132 HB3 0.00 -0.07 -0.22 -0.04 1.64 1.32 2qp1G1 LEU 132 HG 0.01 0.05 0.09 -0.04 1.64 1.76 2qp1G1 LEU 132 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 2qp1G1 LEU 132 HD23 0.04 -0.05 -0.11 -0.04 0.89 0.73 2qp1G1 LYS 133 H 0.01 0.40 0.36 -0.55 8.42 8.64 2qp1G1 LYS 133 HA 0.04 0.23 0.70 -0.75 4.32 4.53 2qp1G1 LYS 133 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 2qp1G1 LYS 133 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 2qp1G1 LYS 133 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2qp1G1 LYS 133 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 2qp1G1 LYS 133 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2qp1G1 LYS 133 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2qp1G1 LYS 133 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2qp1G1 LYS 133 HE3 -0.00 0.06 0.00 -0.04 2.99 3.01 2qp1G1 GLY 134 H 0.09 0.37 0.32 -0.55 8.43 8.66 2qp1G1 GLY 134 HA2 0.05 0.20 0.93 -0.51 4.01 4.68 2qp1G1 GLY 134 HA3 0.08 -0.07 0.35 -0.51 4.01 3.87 2qp1G1 ALA 135 H 0.11 0.33 0.29 -0.55 8.40 8.57 2qp1G1 ALA 135 HA 0.13 0.22 0.89 -0.75 4.34 4.82 2qp1G1 ALA 135 HB3 0.05 0.03 -0.05 -0.04 1.41 1.40 2qp1G1 ASP 136 H 0.16 0.10 0.02 -0.55 8.40 8.12 2qp1G1 ASP 136 HA 0.13 0.26 0.89 -0.75 4.63 5.15 2qp1G1 ASP 136 HB2 0.05 0.13 -0.00 -0.04 2.71 2.85 2qp1G1 ASP 136 HB3 0.01 -0.13 0.21 -0.04 2.70 2.75 2qp1G1 LYS 137 H -0.60 0.32 -0.08 -0.55 8.42 7.51 2qp1G1 LYS 137 HA -0.77 0.09 0.24 -0.75 4.32 3.13 2qp1G1 LYS 137 HB2 -2.21 0.11 0.03 -0.04 1.87 -0.25 2qp1G1 LYS 137 HB3 -0.57 -0.03 0.06 -0.04 1.79 1.22 2qp1G1 LYS 137 HG2 -0.28 -0.00 -0.20 -0.04 1.46 0.93 2qp1G1 LYS 137 HG3 -0.40 -0.01 -0.08 -0.04 1.46 0.92 2qp1G1 LYS 137 HD2 -0.16 0.01 -0.05 -0.04 1.69 1.45 2qp1G1 LYS 137 HD3 -0.33 0.01 -0.03 -0.04 1.68 1.30 2qp1G1 LYS 137 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2qp1G1 LYS 137 HE3 -0.10 0.04 -0.01 -0.04 2.99 2.88 2qp1G1 GLN 138 H -0.18 0.12 -0.18 -0.55 8.47 7.68 2qp1G1 GLN 138 HA -0.10 0.10 0.35 -0.75 4.36 3.96 2qp1G1 GLN 138 HB2 -0.07 0.05 0.09 -0.04 2.15 2.17 2qp1G1 GLN 138 HB3 -0.05 -0.09 0.10 -0.04 2.02 1.94 2qp1G1 GLN 138 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 2qp1G1 GLN 138 HG3 -0.03 0.04 -0.00 -0.04 2.39 2.35 2qp1G1 GLN 138 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2qp1G1 GLN 138 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2qp1G1 VAL 139 H -0.05 0.08 -0.11 -0.55 8.24 7.61 2qp1G1 VAL 139 HA -0.01 0.05 0.38 -0.75 4.13 3.79 2qp1G1 VAL 139 HB -0.01 0.05 0.15 -0.04 2.12 2.27 2qp1G1 VAL 139 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2qp1G1 VAL 139 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 2qp1G1 ILE 140 H -0.06 0.69 -0.05 -0.55 8.25 8.28 2qp1G1 ILE 140 HA -0.01 -0.02 0.32 -0.75 4.18 3.71 2qp1G1 ILE 140 HB -0.01 0.09 -0.06 -0.04 1.89 1.87 2qp1G1 ILE 140 HG12 -0.15 -0.15 -0.30 -0.04 1.49 0.85 2qp1G1 ILE 140 HG13 -0.18 0.21 0.09 -0.04 1.21 1.29 2qp1G1 ILE 140 HG23 0.02 0.03 -0.04 -0.04 0.93 0.91 2qp1G1 ILE 140 HD13 -0.11 0.04 -0.27 -0.04 0.88 0.50 2qp1G1 GLY 141 H -0.11 0.67 -0.26 -0.55 8.43 8.19 2qp1G1 GLY 141 HA2 -0.09 0.01 0.40 -0.51 4.01 3.82 2qp1G1 GLY 141 HA3 -0.09 0.05 0.32 -0.51 4.01 3.78 2qp1G1 GLN 142 H -0.01 0.44 -0.29 -0.55 8.47 8.06 2qp1G1 GLN 142 HA 0.04 0.05 0.62 -0.75 4.36 4.32 2qp1G1 GLN 142 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 2qp1G1 GLN 142 HB3 0.01 0.16 0.29 -0.04 2.02 2.44 2qp1G1 GLN 142 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 2qp1G1 GLN 142 HG3 0.05 -0.02 -0.25 -0.04 2.39 2.13 2qp1G1 GLN 142 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 2qp1G1 GLN 142 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.61 2qp1G1 VAL 143 H 0.03 0.79 0.20 -0.55 8.24 8.71 2qp1G1 VAL 143 HA 0.12 0.00 0.35 -0.75 4.13 3.85 2qp1G1 VAL 143 HB 0.03 -0.01 0.05 -0.04 2.12 2.16 2qp1G1 VAL 143 HG13 0.02 0.07 0.01 -0.04 0.97 1.02 2qp1G1 VAL 143 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 2qp1G1 ALA 144 H 0.08 0.32 -0.79 -0.55 8.40 7.46 2qp1G1 ALA 144 HA 0.15 0.03 0.51 -0.75 4.34 4.27 2qp1G1 ALA 144 HB3 0.15 0.04 0.00 -0.04 1.41 1.56 2qp1G1 ALA 145 H 0.14 0.40 -0.22 -0.55 8.40 8.17 2qp1G1 ALA 145 HA 0.16 0.02 0.42 -0.75 4.34 4.19 2qp1G1 ALA 145 HB3 0.09 0.04 0.19 -0.04 1.41 1.69 2qp1G1 ASP 146 H 0.08 0.37 -0.05 -0.55 8.40 8.25 2qp1G1 ASP 146 HA 0.04 0.04 0.30 -0.75 4.63 4.26 2qp1G1 ASP 146 HB2 -0.10 0.04 -0.09 -0.04 2.71 2.52 2qp1G1 ASP 146 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 2qp1G1 LEU 147 H 0.09 0.27 -0.43 -0.55 8.37 7.75 2qp1G1 LEU 147 HA -0.12 -0.01 0.30 -0.75 4.35 3.77 2qp1G1 LEU 147 HB2 0.08 0.24 0.05 -0.04 1.64 1.97 2qp1G1 LEU 147 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 2qp1G1 LEU 147 HG 0.19 0.13 0.08 -0.04 1.64 2.01 2qp1G1 LEU 147 HD13 0.07 -0.05 -0.05 -0.04 0.93 0.85 2qp1G1 LEU 147 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 2qp1G1 ARG 148 H -0.03 0.52 -0.25 -0.55 8.46 8.15 2qp1G1 ARG 148 HA -0.09 -0.01 0.60 -0.75 4.34 4.08 2qp1G1 ARG 148 HB2 -0.44 -0.02 0.07 -0.04 1.90 1.46 2qp1G1 ARG 148 HB3 -0.56 -0.03 0.00 -0.04 1.80 1.17 2qp1G1 ARG 148 HG2 -0.98 -0.07 0.02 -0.04 1.67 0.60 2qp1G1 ARG 148 HG3 -0.19 0.48 0.21 -0.04 1.67 2.13 2qp1G1 ARG 148 HD2 -0.15 0.02 -0.24 -0.04 3.22 2.81 2qp1G1 ARG 148 HD3 -0.34 -0.04 -0.03 -0.04 3.22 2.77 2qp1G1 ALA 149 H 0.01 0.52 -0.17 -0.55 8.40 8.22 2qp1G1 ALA 149 HA -0.03 0.07 0.56 -0.75 4.34 4.19 2qp1G1 ALA 149 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 2qp1G1 TYR 150 H 0.15 0.25 -0.49 -0.55 8.29 7.65 2qp1G1 TYR 150 HA -0.09 0.06 0.47 -0.75 4.56 4.25 2qp1G1 TYR 150 HB2 -0.13 0.27 0.12 -0.04 3.06 3.29 2qp1G1 TYR 150 HB3 -0.22 -0.09 0.03 -0.04 2.98 2.67 2qp1G1 TYR 150 HD2 -0.34 0.19 -0.08 -0.04 7.15 6.87 2qp1G1 TYR 150 HE2 -0.34 -0.02 -0.06 -0.04 6.85 6.39 2qp1G1 ARG 151 H 0.04 0.18 -0.62 -0.55 8.46 7.50 2qp1G1 ARG 151 HA 0.10 0.09 0.46 -0.75 4.34 4.24 2qp1G1 ARG 151 HB2 0.05 0.04 -0.42 -0.04 1.90 1.52 2qp1G1 ARG 151 HB3 0.10 -0.31 0.05 -0.04 1.80 1.59 2qp1G1 ARG 151 HG2 0.04 -0.16 -0.08 -0.04 1.67 1.43 2qp1G1 ARG 151 HG3 0.14 0.07 -0.10 -0.04 1.67 1.74 2qp1G1 ARG 151 HD2 0.19 0.01 0.15 -0.04 3.22 3.52 2qp1G1 ARG 151 HD3 0.19 0.18 0.19 -0.04 3.22 3.74 2qp1G1 ARG 152 H 0.03 0.04 0.14 -0.55 8.46 8.12 2qp1G1 ARG 152 HA -0.01 0.30 0.46 -0.75 4.34 4.33 2qp1G1 ARG 152 HB2 -0.03 0.13 0.07 -0.04 1.90 2.03 2qp1G1 ARG 152 HB3 0.01 0.10 -0.09 -0.04 1.80 1.78 2qp1G1 ARG 152 HG2 -0.02 -0.11 -0.01 -0.04 1.67 1.49 2qp1G1 ARG 152 HG3 -0.00 0.08 -0.16 -0.04 1.67 1.54 2qp1G1 ARG 152 HD2 -0.03 -0.15 0.01 -0.04 3.22 3.01 2qp1G1 ARG 152 HD3 -0.02 0.10 -0.00 -0.04 3.22 3.26 2qp1G1 PRO 153 HA 0.06 0.35 -0.03 -0.51 4.44 4.31 2qp1G1 PRO 153 HB2 0.01 -0.11 -0.07 -0.04 2.28 2.07 2qp1G1 PRO 153 HB3 0.02 -0.05 -0.07 -0.04 2.02 1.88 2qp1G1 PRO 153 HG2 0.01 -0.04 -0.12 -0.04 2.03 1.83 2qp1G1 PRO 153 HG3 0.03 0.24 -0.32 -0.04 2.03 1.95 2qp1G1 PRO 153 HD2 -0.01 0.01 0.05 -0.04 3.68 3.68 2qp1G1 PRO 153 HD3 0.01 0.30 -0.49 -0.04 3.65 3.43 2qp1G1 GLU 154 H 0.07 0.02 0.19 -0.55 8.60 8.34 2qp1G1 GLU 154 HA 0.03 0.29 0.73 -0.75 4.29 4.59 2qp1G1 GLU 154 HB2 0.14 0.09 0.12 -0.04 2.09 2.40 2qp1G1 GLU 154 HB3 0.11 0.11 0.16 -0.04 1.99 2.33 2qp1G1 GLU 154 HG2 0.28 -0.09 -0.44 -0.04 2.34 2.04 2qp1G1 GLU 154 HG3 0.35 0.12 -0.03 -0.04 2.34 2.74 2qp1G1 PRO 155 HA -0.14 0.04 0.41 -0.51 4.44 4.24 2qp1G1 PRO 155 HB2 -0.47 0.07 0.21 -0.04 2.28 2.04 2qp1G1 PRO 155 HB3 -0.22 -0.02 0.15 -0.04 2.02 1.89 2qp1G1 PRO 155 HG2 -0.11 0.06 0.10 -0.04 2.03 2.04 2qp1G1 PRO 155 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 2qp1G1 PRO 155 HD2 -0.07 0.11 0.19 -0.04 3.68 3.86 2qp1G1 PRO 155 HD3 -0.03 0.30 0.28 -0.04 3.65 4.16 2qp1G1 TYR 156 H 0.02 0.66 0.05 -0.55 8.29 8.47 2qp1G1 TYR 156 HA 0.00 0.36 0.79 -0.75 4.56 4.96 2qp1G1 TYR 156 HB2 0.01 -0.18 0.02 -0.04 3.06 2.87 2qp1G1 TYR 156 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 2qp1G1 TYR 156 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 2qp1G1 TYR 156 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 2qp1G1 LYS 157 H 0.15 0.01 0.23 -0.55 8.42 8.25 2qp1G1 LYS 157 HA 0.05 0.29 0.91 -0.75 4.32 4.81 2qp1G1 LYS 157 HB2 0.07 -0.02 0.12 -0.04 1.87 2.00 2qp1G1 LYS 157 HB3 0.03 -0.12 0.04 -0.04 1.79 1.69 2qp1G1 LYS 157 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2qp1G1 LYS 157 HG3 0.01 0.05 0.10 -0.04 1.46 1.58 2qp1G1 LYS 157 HD2 0.05 0.14 -0.14 -0.04 1.69 1.71 2qp1G1 LYS 157 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.58 2qp1G1 LYS 157 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2qp1G1 LYS 157 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2qp1G1 GLY 158 H 0.06 0.13 0.25 -0.55 8.43 8.33 2qp1G1 GLY 158 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 2qp1G1 GLY 158 HA3 0.01 0.23 0.50 -0.51 4.01 4.24 2qp1G1 LYS 159 H 0.04 -0.08 -0.16 -0.55 8.42 7.66 2qp1G1 LYS 159 HA -0.06 -0.13 0.48 -0.75 4.32 3.86 2qp1G1 LYS 159 HB2 0.09 0.04 0.07 -0.04 1.87 2.03 2qp1G1 LYS 159 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.67 2qp1G1 LYS 159 HG2 -0.07 0.06 0.02 -0.04 1.46 1.43 2qp1G1 LYS 159 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 2qp1G1 LYS 159 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 2qp1G1 LYS 159 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 2qp1G1 LYS 159 HE2 -0.11 -0.12 0.04 -0.04 2.99 2.76 2qp1G1 LYS 159 HE3 -0.06 0.06 -0.02 -0.04 2.99 2.93 2qp1G1 GLY 160 H 0.03 -0.07 0.05 -0.55 8.43 7.89 2qp1G1 GLY 160 HA2 0.42 0.01 0.16 -0.51 4.01 4.10 2qp1G1 GLY 160 HA3 0.17 0.31 0.50 -0.51 4.01 4.47 2qp1G1 VAL 161 H 0.10 0.10 0.07 -0.55 8.24 7.97 2qp1G1 VAL 161 HA 0.05 0.01 0.46 -0.75 4.13 3.90 2qp1G1 VAL 161 HB -0.01 -0.03 0.25 -0.04 2.12 2.29 2qp1G1 VAL 161 HG13 -0.02 0.01 -0.34 -0.04 0.97 0.58 2qp1G1 VAL 161 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 2qp1G1 ARG 162 H 0.01 0.59 0.36 -0.55 8.46 8.87 2qp1G1 ARG 162 HA -0.09 0.08 0.91 -0.75 4.34 4.48 2qp1G1 ARG 162 HB2 0.01 -0.04 -0.08 -0.04 1.90 1.75 2qp1G1 ARG 162 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.69 2qp1G1 ARG 162 HG2 0.02 0.03 0.18 -0.04 1.67 1.86 2qp1G1 ARG 162 HG3 0.03 -0.01 0.02 -0.04 1.67 1.66 2qp1G1 ARG 162 HD2 0.01 0.05 -0.04 -0.04 3.22 3.20 2qp1G1 ARG 162 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.08 2qp1G1 TYR 163 H -0.13 0.13 0.09 -0.55 8.29 7.83 2qp1G1 TYR 163 HA 0.01 0.02 0.49 -0.75 4.56 4.33 2qp1G1 TYR 163 HB2 0.01 -0.04 0.08 -0.04 3.06 3.08 2qp1G1 TYR 163 HB3 0.01 0.01 0.00 -0.04 2.98 2.96 2qp1G1 TYR 163 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 2qp1G1 TYR 163 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 2qp1G1 ALA 164 H 0.14 0.11 0.42 -0.55 8.40 8.52 2qp1G1 ALA 164 HA 0.06 0.04 0.43 -0.75 4.34 4.11 2qp1G1 ALA 164 HB3 0.04 -0.02 -0.07 -0.04 1.41 1.32 2qp1G1 ASP 165 H 0.06 0.06 -0.44 -0.55 8.40 7.54 2qp1G1 ASP 165 HA 0.03 0.15 0.73 -0.75 4.63 4.79 2qp1G1 ASP 165 HB2 0.01 -0.06 0.05 -0.04 2.71 2.67 2qp1G1 ASP 165 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 2qp1G1 GLU 166 H 0.06 0.34 -0.35 -0.55 8.60 8.10 2qp1G1 GLU 166 HA 0.06 0.09 0.85 -0.75 4.29 4.54 2qp1G1 GLU 166 HB2 0.05 -0.21 0.08 -0.04 2.09 1.97 2qp1G1 GLU 166 HB3 0.10 0.08 -0.05 -0.04 1.99 2.08 2qp1G1 GLU 166 HG2 0.03 0.01 -0.48 -0.04 2.34 1.85 2qp1G1 GLU 166 HG3 0.03 -0.10 -0.20 -0.04 2.34 2.03 2qp1G1 VAL 167 H 0.03 -0.01 0.09 -0.55 8.24 7.79 2qp1G1 VAL 167 HA 0.01 0.28 0.91 -0.75 4.13 4.58 2qp1G1 VAL 167 HB 0.00 0.01 -0.07 -0.04 2.12 2.02 2qp1G1 VAL 167 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2qp1G1 VAL 167 HG23 0.01 -0.13 0.13 -0.04 0.95 0.92 2qp1G1 VAL 168 H 0.00 0.01 0.10 -0.55 8.24 7.80 2qp1G1 VAL 168 HA -0.01 -0.05 0.32 -0.75 4.13 3.64 2qp1G1 VAL 168 HB 0.00 0.26 0.11 -0.04 2.12 2.45 2qp1G1 VAL 168 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 2qp1G1 VAL 168 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 2qp1G1 ARG 169 H -0.02 0.01 0.04 -0.55 8.46 7.94 2qp1G1 ARG 169 HA -0.01 0.13 0.37 -0.75 4.34 4.07 2qp1G1 ARG 169 HB2 -0.03 -0.10 0.11 -0.04 1.90 1.84 2qp1G1 ARG 169 HB3 -0.03 0.13 -0.00 -0.04 1.80 1.86 2qp1G1 ARG 169 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 2qp1G1 ARG 169 HG3 -0.01 -0.08 -0.04 -0.04 1.67 1.50 2qp1G1 ARG 169 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 2qp1G1 ARG 169 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2qp1G1 THR 170 H -0.06 -0.10 -0.13 -0.55 8.28 7.44 2qp1G1 THR 170 HA -0.14 -0.17 0.25 -0.75 4.39 3.57 2qp1G1 THR 170 HB -0.06 -0.16 -0.45 -0.04 4.32 3.61 2qp1G1 THR 170 HG23 -0.02 0.06 -0.61 -0.04 1.22 0.61 2qp1G1 LYS 171 H -0.22 0.62 -0.03 -0.55 8.42 8.24 2qp1G1 LYS 171 HA -0.04 0.10 0.79 -0.75 4.32 4.42 2qp1G1 LYS 171 HB2 -0.21 -0.02 0.03 -0.04 1.87 1.63 2qp1G1 LYS 171 HB3 -0.04 0.07 0.04 -0.04 1.79 1.82 2qp1G1 LYS 171 HG2 -0.06 0.07 -0.08 -0.04 1.46 1.35 2qp1G1 LYS 171 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.33 2qp1G1 LYS 171 HD2 0.00 -0.04 0.08 -0.04 1.69 1.69 2qp1G1 LYS 171 HD3 -0.01 -0.01 0.21 -0.04 1.68 1.82 2qp1G1 LYS 171 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2qp1G1 LYS 171 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2qp1G1 GLU 172 H 0.02 0.07 0.13 -0.55 8.60 8.27 2qp1G1 GLU 172 HA 0.08 0.11 0.38 -0.75 4.29 4.10 2qp1G1 GLU 172 HB2 0.04 -0.03 0.06 -0.04 2.09 2.11 2qp1G1 GLU 172 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 2qp1G1 GLU 172 HG2 0.02 0.02 -0.02 -0.04 2.34 2.33 2qp1G1 GLU 172 HG3 0.02 0.01 0.09 -0.04 2.34 2.43 2qp1G1 ALA 173 H 0.06 0.12 0.10 -0.55 8.40 8.12 2qp1G1 ALA 173 HA 0.08 0.15 0.59 -0.75 4.34 4.41 2qp1G1 ALA 173 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 2qp1G1 LYS 174 H 0.11 0.41 0.06 -0.55 8.42 8.45 2qp1G1 LYS 174 HA 0.04 -0.06 0.30 -0.75 4.32 3.84 2qp1G1 LYS 174 HB2 0.06 0.01 0.08 -0.04 1.87 1.97 2qp1G1 LYS 174 HB3 0.08 0.00 0.13 -0.04 1.79 1.96 2qp1G1 LYS 174 HG2 0.02 0.07 -0.22 -0.04 1.46 1.29 2qp1G1 LYS 174 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 2qp1G1 LYS 174 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.61 2qp1G1 LYS 174 HD3 0.02 -0.00 -0.12 -0.04 1.68 1.54 2qp1G1 LYS 174 HE2 0.02 0.00 -0.17 -0.04 2.99 2.80 2qp1G1 LYS 174 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.81 2qp1G1 LYS 175 H 0.02 0.12 0.23 -0.55 8.42 8.23 2qp1G1 LYS 175 HA 0.00 0.16 0.91 -0.75 4.32 4.64 2qp1G1 LYS 175 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2qp1G1 LYS 175 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 2qp1G1 LYS 175 HG2 0.00 0.24 -0.18 -0.04 1.46 1.48 2qp1G1 LYS 175 HG3 0.00 -0.06 0.00 -0.04 1.46 1.36 2qp1G1 LYS 175 HD2 -0.00 -0.04 0.09 -0.04 1.69 1.70 2qp1G1 LYS 175 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 2qp1G1 LYS 175 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2qp1G1 LYS 175 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2qp1G1 LYS 176 H 0.00 0.18 0.05 -0.55 8.42 8.10 2qp1G1 LYS 176 HA 0.01 0.26 0.74 -0.75 4.32 4.57 2qp1G1 LYS 176 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 2qp1G1 LYS 176 HB3 0.00 0.05 -0.02 -0.04 1.79 1.78 2qp1G1 LYS 176 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 2qp1G1 LYS 176 HG3 0.00 -0.01 0.02 -0.04 1.46 1.42 2qp1G1 LYS 176 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 2qp1G1 LYS 176 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2qp1G1 LYS 176 HE2 -0.00 -0.10 0.13 -0.04 2.99 2.98 2qp1G1 LYS 176 HE3 -0.00 0.02 0.05 -0.04 2.99 3.02