============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 9 1.000 -33.105 -17.494 -24.580 -99.200 -91.000 TYR 30 0.840 -28.907 1.606 -11.326 -99.200 -91.000 PHE 35 1.000 -26.827 -9.008 -27.601 -99.200 -91.000 PHE 36 1.000 -34.667 -6.059 -26.566 -99.200 -91.000 PHE 38 1.000 -30.677 -18.037 -29.364 -99.200 -91.000 TRP 39 1.040 -36.751 -18.061 -27.688 -99.200 -91.000 TRP6 39 1.020 -37.093 -19.007 -29.822 -99.200 -91.000 TYR 61 0.840 -44.810 -19.077 -14.313 -99.200 -91.000 TYR 72 0.840 -47.236 -0.694 -15.061 -99.200 -91.000 TRP 74 1.040 -42.638 -5.509 -24.446 -99.200 -91.000 TRP6 74 1.020 -40.536 -5.203 -25.458 -99.200 -91.000 HIS 75 0.900 -44.250 -1.540 -27.405 -99.200 -91.000 PHE 90 1.000 -25.855 -1.725 -27.699 -99.200 -91.000 PHE 97 1.000 -28.114 -19.203 -34.664 -99.200 -91.000 PHE 98 1.000 -34.728 -17.511 -34.486 -99.200 -91.000 PHE 108 1.000 -37.167 -0.321 -28.967 -99.200 -91.000 PHE 118 1.000 -25.658 -6.088 -23.770 -99.200 -91.000 PHE 129 1.000 -29.887 -15.660 -20.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qs7A1 LYS 6 HA -0.08 -0.10 0.27 -0.75 4.32 3.65 2qs7A1 LYS 6 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.82 2qs7A1 LYS 6 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 2qs7A1 LYS 6 HG2 -0.04 0.08 -0.04 -0.04 1.46 1.42 2qs7A1 LYS 6 HG3 -0.06 0.09 0.14 -0.04 1.46 1.59 2qs7A1 LYS 6 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.58 2qs7A1 LYS 6 HD3 0.00 -0.09 -0.01 -0.04 1.68 1.55 2qs7A1 LYS 6 HE2 0.02 0.04 -0.27 -0.04 2.99 2.74 2qs7A1 LYS 6 HE3 0.00 0.08 0.04 -0.04 2.99 3.07 2qs7A1 LYS 7 H -0.21 0.10 0.11 -0.55 8.42 7.86 2qs7A1 LYS 7 HA -0.16 0.04 0.51 -0.75 4.32 3.95 2qs7A1 LYS 7 HB2 -1.02 0.04 0.01 -0.04 1.87 0.86 2qs7A1 LYS 7 HB3 -0.94 -0.03 0.01 -0.04 1.79 0.79 2qs7A1 LYS 7 HG2 -0.22 -0.00 0.06 -0.04 1.46 1.25 2qs7A1 LYS 7 HG3 -0.29 0.02 0.07 -0.04 1.46 1.23 2qs7A1 LYS 7 HD2 -0.52 0.07 -0.02 -0.04 1.69 1.18 2qs7A1 LYS 7 HD3 -0.44 -0.03 -0.00 -0.04 1.68 1.16 2qs7A1 LYS 7 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 2qs7A1 LYS 7 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.87 2qs7A1 LYS 8 H 0.02 0.15 0.28 -0.55 8.42 8.31 2qs7A1 LYS 8 HA 0.14 0.31 1.07 -0.75 4.32 5.09 2qs7A1 LYS 8 HB2 0.01 0.13 -0.18 -0.04 1.87 1.79 2qs7A1 LYS 8 HB3 0.02 -0.08 0.06 -0.04 1.79 1.76 2qs7A1 LYS 8 HG2 0.02 -0.10 -0.31 -0.04 1.46 1.04 2qs7A1 LYS 8 HG3 0.04 0.04 -0.08 -0.04 1.46 1.42 2qs7A1 LYS 8 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.57 2qs7A1 LYS 8 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2qs7A1 LYS 8 HE2 -0.02 -0.05 -0.17 -0.04 2.99 2.71 2qs7A1 LYS 8 HE3 -0.03 -0.09 -0.25 -0.04 2.99 2.58 2qs7A1 LEU 9 H 0.17 0.80 0.38 -0.55 8.37 9.17 2qs7A1 LEU 9 HA 0.10 0.25 0.96 -0.75 4.35 4.90 2qs7A1 LEU 9 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 2qs7A1 LEU 9 HB3 0.06 0.03 0.10 -0.04 1.64 1.78 2qs7A1 LEU 9 HG 0.04 -0.05 -0.37 -0.04 1.64 1.22 2qs7A1 LEU 9 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 2qs7A1 LEU 9 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 2qs7A1 SER 10 H 0.07 0.70 0.37 -0.55 8.46 9.05 2qs7A1 SER 10 HA 0.16 0.28 1.08 -0.75 4.49 5.26 2qs7A1 SER 10 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2qs7A1 SER 10 HB3 -0.03 -0.09 -0.03 -0.04 3.93 3.74 2qs7A1 ILE 11 H 0.30 0.67 0.37 -0.55 8.25 9.04 2qs7A1 ILE 11 HA 0.10 0.26 1.15 -0.75 4.18 4.93 2qs7A1 ILE 11 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 2qs7A1 ILE 11 HG12 0.04 0.03 -0.23 -0.04 1.49 1.28 2qs7A1 ILE 11 HG13 0.07 0.00 -0.44 -0.04 1.21 0.80 2qs7A1 ILE 11 HG23 -0.08 -0.03 -0.32 -0.04 0.93 0.46 2qs7A1 ILE 11 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 2qs7A1 ILE 12 H 0.04 0.73 0.37 -0.55 8.25 8.84 2qs7A1 ILE 12 HA -0.12 0.12 0.87 -0.75 4.18 4.31 2qs7A1 ILE 12 HB -0.07 -0.06 0.30 -0.04 1.89 2.03 2qs7A1 ILE 12 HG12 0.08 -0.03 -0.04 -0.04 1.49 1.46 2qs7A1 ILE 12 HG13 0.20 0.07 -0.06 -0.04 1.21 1.38 2qs7A1 ILE 12 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 2qs7A1 ILE 12 HD13 0.29 -0.01 -0.06 -0.04 0.88 1.07 2qs7A1 VAL 13 H -0.37 0.69 0.18 -0.55 8.24 8.19 2qs7A1 VAL 13 HA -0.28 0.13 0.75 -0.75 4.13 3.98 2qs7A1 VAL 13 HB -0.98 -0.08 0.12 -0.04 2.12 1.14 2qs7A1 VAL 13 HG13 -0.26 0.03 -0.06 -0.04 0.97 0.64 2qs7A1 VAL 13 HG23 -0.63 0.02 -0.13 -0.04 0.95 0.17 2qs7A1 PHE 14 H -0.25 0.60 0.11 -0.55 8.34 8.25 2qs7A1 PHE 14 HA -0.10 0.10 0.73 -0.75 4.62 4.60 2qs7A1 PHE 14 HB2 -0.64 -0.04 -0.00 -0.04 3.15 2.42 2qs7A1 PHE 14 HB3 -0.55 0.07 0.10 -0.04 3.06 2.64 2qs7A1 PHE 14 HD2 0.08 -0.02 -0.14 -0.04 7.28 7.16 2qs7A1 PHE 14 HE2 -0.37 0.01 -0.03 -0.04 7.38 6.96 2qs7A1 PHE 14 HZ 0.07 0.04 -0.01 -0.04 7.32 7.38 2qs7A1 SER 15 H 0.04 0.45 0.09 -0.55 8.46 8.50 2qs7A1 SER 15 HA 0.14 0.06 0.55 -0.75 4.49 4.48 2qs7A1 SER 15 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 2qs7A1 SER 15 HB3 0.06 -0.11 0.11 -0.04 3.93 3.96 2qs7A1 GLY 16 H 0.01 0.05 0.14 -0.55 8.43 8.08 2qs7A1 GLY 16 HA2 -0.06 0.27 0.70 -0.51 4.01 4.42 2qs7A1 GLY 16 HA3 0.03 0.09 0.19 -0.51 4.01 3.81 2qs7A1 THR 17 H -0.05 -0.09 0.07 -0.55 8.28 7.66 2qs7A1 THR 17 HA -0.05 0.31 0.71 -0.75 4.39 4.61 2qs7A1 THR 17 HB -0.02 0.05 0.07 -0.04 4.32 4.38 2qs7A1 THR 17 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 2qs7A1 ILE 18 H -0.02 0.72 0.27 -0.55 8.25 8.67 2qs7A1 ILE 18 HA -0.07 0.08 0.32 -0.75 4.18 3.75 2qs7A1 ILE 18 HB 0.04 -0.01 0.04 -0.04 1.89 1.92 2qs7A1 ILE 18 HG12 0.08 0.11 -0.06 -0.04 1.49 1.59 2qs7A1 ILE 18 HG13 0.06 -0.00 -0.10 -0.04 1.21 1.12 2qs7A1 ILE 18 HG23 0.02 0.04 -0.22 -0.04 0.93 0.73 2qs7A1 ILE 18 HD13 0.20 0.00 0.03 -0.04 0.88 1.07 2qs7A1 ASP 19 H -0.02 0.01 -0.11 -0.55 8.40 7.74 2qs7A1 ASP 19 HA -0.03 0.21 0.37 -0.75 4.63 4.43 2qs7A1 ASP 19 HB2 -0.08 0.07 0.08 -0.04 2.71 2.74 2qs7A1 ASP 19 HB3 -0.03 0.11 0.10 -0.04 2.70 2.84 2qs7A1 LYS 20 H -0.06 0.15 -0.44 -0.55 8.42 7.52 2qs7A1 LYS 20 HA -0.05 0.21 0.86 -0.75 4.32 4.59 2qs7A1 LYS 20 HB2 -0.05 -0.03 0.01 -0.04 1.87 1.76 2qs7A1 LYS 20 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 2qs7A1 LYS 20 HG2 -0.00 0.14 -0.13 -0.04 1.46 1.43 2qs7A1 LYS 20 HG3 0.02 -0.09 -0.05 -0.04 1.46 1.30 2qs7A1 LYS 20 HD2 0.07 -0.11 0.03 -0.04 1.69 1.64 2qs7A1 LYS 20 HD3 0.04 0.00 0.04 -0.04 1.68 1.72 2qs7A1 LYS 20 HE2 0.07 0.09 -0.01 -0.04 2.99 3.10 2qs7A1 LYS 20 HE3 0.10 -0.04 0.00 -0.04 2.99 3.01 2qs7A1 LEU 21 H -0.18 0.41 -0.12 -0.55 8.37 7.93 2qs7A1 LEU 21 HA -0.37 0.01 0.28 -0.75 4.35 3.51 2qs7A1 LEU 21 HB2 -0.55 0.12 0.07 -0.04 1.64 1.25 2qs7A1 LEU 21 HB3 -1.77 -0.03 0.06 -0.04 1.64 -0.14 2qs7A1 LEU 21 HG -0.37 -0.03 -0.27 -0.04 1.64 0.93 2qs7A1 LEU 21 HD13 -0.44 0.01 -0.17 -0.04 0.93 0.29 2qs7A1 LEU 21 HD23 -0.86 -0.01 -0.07 -0.04 0.89 -0.08 2qs7A1 PRO 23 HA 0.02 -0.05 0.30 -0.51 4.44 4.19 2qs7A1 PRO 23 HB2 -0.02 0.00 -0.12 -0.04 2.28 2.10 2qs7A1 PRO 23 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.94 2qs7A1 PRO 23 HG2 -0.04 -0.05 0.16 -0.04 2.03 2.06 2qs7A1 PRO 23 HG3 -0.03 -0.01 0.11 -0.04 2.03 2.05 2qs7A1 PRO 23 HD2 -0.04 -0.20 -0.36 -0.04 3.68 3.04 2qs7A1 PRO 23 HD3 -0.02 0.08 0.07 -0.04 3.65 3.74 2qs7A1 VAL 24 H -0.02 0.43 -0.99 -0.55 8.24 7.12 2qs7A1 VAL 24 HA 0.01 -0.01 0.44 -0.75 4.13 3.82 2qs7A1 VAL 24 HB -0.03 0.23 0.15 -0.04 2.12 2.42 2qs7A1 VAL 24 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.84 2qs7A1 VAL 24 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.79 2qs7A1 GLY 25 H 0.20 0.56 0.20 -0.55 8.43 8.85 2qs7A1 GLY 25 HA2 0.26 0.04 0.31 -0.51 4.01 4.11 2qs7A1 GLY 25 HA3 0.28 0.11 0.26 -0.51 4.01 4.15 2qs7A1 ILE 26 H 0.12 0.10 -0.30 -0.55 8.25 7.62 2qs7A1 ILE 26 HA 0.11 0.08 0.36 -0.75 4.18 3.98 2qs7A1 ILE 26 HB 0.06 0.01 0.09 -0.04 1.89 2.01 2qs7A1 ILE 26 HG12 0.23 0.04 -0.04 -0.04 1.49 1.68 2qs7A1 ILE 26 HG13 0.17 -0.06 -0.07 -0.04 1.21 1.22 2qs7A1 ILE 26 HG23 0.06 0.01 -0.11 -0.04 0.93 0.84 2qs7A1 ILE 26 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.84 2qs7A1 LEU 27 H 0.04 0.77 -0.06 -0.55 8.37 8.57 2qs7A1 LEU 27 HA -0.01 0.02 0.44 -0.75 4.35 4.04 2qs7A1 LEU 27 HB2 0.02 0.12 0.13 -0.04 1.64 1.87 2qs7A1 LEU 27 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.41 2qs7A1 LEU 27 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 2qs7A1 LEU 27 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 2qs7A1 LEU 27 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2qs7A1 THR 28 H 0.07 0.56 -0.24 -0.55 8.28 8.12 2qs7A1 THR 28 HA 0.04 0.01 0.32 -0.75 4.39 4.00 2qs7A1 THR 28 HB 0.12 0.08 0.03 -0.04 4.32 4.50 2qs7A1 THR 28 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.10 2qs7A1 SER 29 H 0.07 0.53 -0.24 -0.55 8.46 8.27 2qs7A1 SER 29 HA 0.04 0.03 0.32 -0.75 4.49 4.13 2qs7A1 SER 29 HB2 0.06 0.10 0.09 -0.04 3.95 4.16 2qs7A1 SER 29 HB3 0.05 0.00 0.10 -0.04 3.93 4.05 2qs7A1 GLY 30 H 0.03 0.58 -0.14 -0.55 8.43 8.34 2qs7A1 GLY 30 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 2qs7A1 GLY 30 HA3 0.00 0.05 0.29 -0.51 4.01 3.83 2qs7A1 ALA 31 H -0.06 0.65 -0.15 -0.55 8.40 8.30 2qs7A1 ALA 31 HA -0.22 -0.01 0.37 -0.75 4.34 3.73 2qs7A1 ALA 31 HB3 -0.27 -0.01 -0.00 -0.04 1.41 1.09 2qs7A1 ALA 32 H 0.03 0.61 -0.16 -0.55 8.40 8.33 2qs7A1 ALA 32 HA 0.10 0.19 0.41 -0.75 4.34 4.28 2qs7A1 ALA 32 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 2qs7A1 ALA 33 H 0.04 0.51 -0.22 -0.55 8.40 8.19 2qs7A1 ALA 33 HA 0.04 0.04 0.37 -0.75 4.34 4.04 2qs7A1 ALA 33 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2qs7A1 SER 34 H 0.09 0.32 -0.46 -0.55 8.46 7.87 2qs7A1 SER 34 HA 0.09 0.05 0.64 -0.75 4.49 4.50 2qs7A1 SER 34 HB2 0.10 0.11 0.11 -0.04 3.95 4.22 2qs7A1 SER 34 HB3 0.32 0.04 0.09 -0.04 3.93 4.34 2qs7A1 GLY 35 H 0.11 0.50 -0.38 -0.55 8.43 8.11 2qs7A1 GLY 35 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 2qs7A1 GLY 35 HA3 0.03 0.04 0.67 -0.51 4.01 4.25 2qs7A1 TYR 36 H 0.35 0.48 -0.07 -0.55 8.29 8.49 2qs7A1 TYR 36 HA 0.02 0.17 0.59 -0.75 4.56 4.58 2qs7A1 TYR 36 HB2 0.03 -0.04 -0.32 -0.04 3.06 2.69 2qs7A1 TYR 36 HB3 0.03 0.06 -0.31 -0.04 2.98 2.72 2qs7A1 TYR 36 HD2 0.02 0.05 -0.30 -0.04 7.15 6.88 2qs7A1 TYR 36 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2qs7A1 GLU 37 H 0.08 0.66 0.35 -0.55 8.60 9.15 2qs7A1 GLU 37 HA 0.07 0.18 0.75 -0.75 4.29 4.54 2qs7A1 GLU 37 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 2qs7A1 GLU 37 HB3 0.04 0.04 0.16 -0.04 1.99 2.19 2qs7A1 GLU 37 HG2 0.06 -0.04 -0.27 -0.04 2.34 2.05 2qs7A1 GLU 37 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.32 2qs7A1 VAL 38 H 0.09 0.75 0.40 -0.55 8.24 8.92 2qs7A1 VAL 38 HA 0.11 0.36 1.17 -0.75 4.13 5.01 2qs7A1 VAL 38 HB 0.08 -0.04 0.09 -0.04 2.12 2.22 2qs7A1 VAL 38 HG13 0.09 -0.04 -0.17 -0.04 0.97 0.81 2qs7A1 VAL 38 HG23 0.08 0.05 -0.26 -0.04 0.95 0.77 2qs7A1 ASN 39 H 0.14 0.68 0.41 -0.55 8.53 9.21 2qs7A1 ASN 39 HA 0.27 0.20 1.05 -0.75 4.76 5.54 2qs7A1 ASN 39 HB2 0.02 -0.07 0.08 -0.04 2.88 2.87 2qs7A1 ASN 39 HB3 0.30 -0.07 -0.05 -0.04 2.79 2.92 2qs7A1 ASN 39 HD21 -0.02 0.10 -0.21 -0.04 7.03 6.87 2qs7A1 ASN 39 HD22 -0.08 -0.03 -0.24 -0.04 7.74 7.35 2qs7A1 LEU 40 H 0.32 0.82 0.41 -0.55 8.37 9.38 2qs7A1 LEU 40 HA 0.15 0.21 1.10 -0.75 4.35 5.06 2qs7A1 LEU 40 HB2 0.21 -0.03 0.19 -0.04 1.64 1.96 2qs7A1 LEU 40 HB3 -0.19 -0.04 0.01 -0.04 1.64 1.38 2qs7A1 LEU 40 HG 0.13 0.04 -0.24 -0.04 1.64 1.53 2qs7A1 LEU 40 HD13 0.21 0.00 -0.11 -0.04 0.93 1.00 2qs7A1 LEU 40 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 2qs7A1 PHE 41 H -0.22 0.71 0.35 -0.55 8.34 8.63 2qs7A1 PHE 41 HA -0.15 0.00 0.95 -0.75 4.62 4.67 2qs7A1 PHE 41 HB2 -3.22 0.00 -0.13 -0.04 3.15 -0.24 2qs7A1 PHE 41 HB3 -1.12 0.00 0.15 -0.04 3.06 2.06 2qs7A1 PHE 41 HD2 -0.19 0.01 -0.18 -0.04 7.28 6.88 2qs7A1 PHE 41 HE2 -0.01 0.03 -0.24 -0.04 7.38 7.12 2qs7A1 PHE 41 HZ -0.03 -0.14 -0.07 -0.04 7.32 7.03 2qs7A1 PHE 42 H -0.01 0.81 0.29 -0.55 8.34 8.89 2qs7A1 PHE 42 HA -0.22 0.21 0.79 -0.75 4.62 4.65 2qs7A1 PHE 42 HB2 -0.15 0.01 0.16 -0.04 3.15 3.13 2qs7A1 PHE 42 HB3 -0.12 0.02 -0.38 -0.04 3.06 2.54 2qs7A1 PHE 42 HD2 -0.05 0.14 -0.09 -0.04 7.28 7.24 2qs7A1 PHE 42 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 2qs7A1 PHE 42 HZ 0.35 0.02 -0.10 -0.04 7.32 7.56 2qs7A1 THR 43 H -0.14 0.73 0.31 -0.55 8.28 8.63 2qs7A1 THR 43 HA -0.22 0.10 0.87 -0.75 4.39 4.39 2qs7A1 THR 43 HB -0.31 0.00 -0.29 -0.04 4.32 3.68 2qs7A1 THR 43 HG23 0.22 0.03 -0.18 -0.04 1.22 1.25 2qs7A1 PHE 44 H -0.27 0.09 0.18 -0.55 8.34 7.79 2qs7A1 PHE 44 HA -0.23 0.09 0.42 -0.75 4.62 4.14 2qs7A1 PHE 44 HB2 -0.69 0.06 -0.09 -0.04 3.15 2.39 2qs7A1 PHE 44 HB3 -1.56 0.01 0.27 -0.04 3.06 1.74 2qs7A1 PHE 44 HD2 -0.25 -0.02 0.00 -0.04 7.28 6.97 2qs7A1 PHE 44 HE2 0.12 0.02 0.00 -0.04 7.38 7.48 2qs7A1 PHE 44 HZ 0.32 0.03 -0.01 -0.04 7.32 7.62 2qs7A1 TRP 45 H -0.87 0.28 0.35 -0.55 7.97 7.17 2qs7A1 TRP 45 HA -0.21 0.04 0.34 -0.75 4.62 4.03 2qs7A1 TRP 45 HB2 -0.29 0.10 0.11 -0.04 3.23 3.11 2qs7A1 TRP 45 HB3 -0.16 -0.04 0.08 -0.04 3.23 3.07 2qs7A1 TRP 45 HD1 -0.66 -0.01 0.05 -0.04 7.22 6.56 2qs7A1 TRP 45 HE1 0.05 0.01 0.02 -0.04 10.20 10.24 2qs7A1 TRP 45 HE3 -0.24 0.02 -0.02 -0.04 7.59 7.30 2qs7A1 TRP 45 HZ2 0.19 0.01 0.01 -0.04 7.44 7.61 2qs7A1 TRP 45 HZ3 -0.18 0.06 -0.02 -0.04 7.13 6.94 2qs7A1 TRP 45 HH2 0.26 0.04 -0.01 -0.04 7.19 7.44 2qs7A1 GLY 46 H -0.08 0.51 -0.13 -0.55 8.43 8.18 2qs7A1 GLY 46 HA2 0.06 0.13 0.34 -0.51 4.01 4.03 2qs7A1 GLY 46 HA3 0.05 0.20 0.14 -0.51 4.01 3.89 2qs7A1 LEU 47 H -0.03 0.28 -0.73 -0.55 8.37 7.34 2qs7A1 LEU 47 HA 0.03 0.06 0.31 -0.75 4.35 3.99 2qs7A1 LEU 47 HB2 -0.09 -0.10 -0.34 -0.04 1.64 1.07 2qs7A1 LEU 47 HB3 -0.10 0.16 -0.09 -0.04 1.64 1.56 2qs7A1 LEU 47 HG -0.05 0.03 -0.24 -0.04 1.64 1.35 2qs7A1 LEU 47 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.84 2qs7A1 LEU 47 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 2qs7A1 GLN 48 H -0.06 0.31 -0.30 -0.55 8.47 7.88 2qs7A1 GLN 48 HA -0.06 0.00 0.34 -0.75 4.36 3.89 2qs7A1 GLN 48 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.18 2qs7A1 GLN 48 HB3 0.03 0.14 0.01 -0.04 2.02 2.16 2qs7A1 GLN 48 HG2 -0.01 -0.00 -0.00 -0.04 2.40 2.34 2qs7A1 GLN 48 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.31 2qs7A1 GLN 48 HE21 -0.25 0.03 0.00 -0.04 6.97 6.72 2qs7A1 GLN 48 HE22 -0.08 0.00 0.00 -0.04 7.69 7.58 2qs7A1 ALA 49 H 0.06 0.31 -0.40 -0.55 8.40 7.82 2qs7A1 ALA 49 HA 0.11 0.04 0.37 -0.75 4.34 4.10 2qs7A1 ALA 49 HB3 0.10 0.04 0.10 -0.04 1.41 1.62 2qs7A1 ILE 50 H 0.02 0.34 -0.48 -0.55 8.25 7.58 2qs7A1 ILE 50 HA 0.05 0.22 0.95 -0.75 4.18 4.66 2qs7A1 ILE 50 HB 0.00 -0.12 0.17 -0.04 1.89 1.90 2qs7A1 ILE 50 HG12 -0.17 0.10 0.08 -0.04 1.49 1.46 2qs7A1 ILE 50 HG13 -0.08 0.07 -0.13 -0.04 1.21 1.02 2qs7A1 ILE 50 HG23 -0.39 0.02 -0.10 -0.04 0.93 0.42 2qs7A1 ILE 50 HD13 -0.38 -0.04 -0.06 -0.04 0.88 0.36 2qs7A1 THR 51 H -0.00 0.43 -0.22 -0.55 8.28 7.93 2qs7A1 THR 51 HA -0.03 0.13 0.73 -0.75 4.39 4.47 2qs7A1 THR 51 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 2qs7A1 THR 51 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 2qs7A1 LYS 52 H -0.05 0.77 0.27 -0.55 8.42 8.86 2qs7A1 LYS 52 HA -0.11 0.04 0.38 -0.75 4.32 3.87 2qs7A1 LYS 52 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.86 2qs7A1 LYS 52 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.64 2qs7A1 LYS 52 HG2 -0.09 -0.09 -0.05 -0.04 1.46 1.18 2qs7A1 LYS 52 HG3 -0.06 0.09 -0.38 -0.04 1.46 1.08 2qs7A1 LYS 52 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.64 2qs7A1 LYS 52 HD3 -0.05 -0.07 -0.02 -0.04 1.68 1.49 2qs7A1 LYS 52 HE2 -0.05 -0.15 -0.01 -0.04 2.99 2.73 2qs7A1 LYS 52 HE3 -0.04 0.37 -0.09 -0.04 2.99 3.19 2qs7A1 ARG 53 H -0.03 0.11 -0.15 -0.55 8.46 7.84 2qs7A1 ARG 53 HA -0.03 0.08 0.36 -0.75 4.34 4.00 2qs7A1 ARG 53 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.89 2qs7A1 ARG 53 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.74 2qs7A1 ARG 53 HG2 -0.01 0.03 0.02 -0.04 1.67 1.66 2qs7A1 ARG 53 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 2qs7A1 ARG 53 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2qs7A1 ARG 53 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 2qs7A1 SER 54 H -0.02 0.12 -0.28 -0.55 8.46 7.73 2qs7A1 SER 54 HA 0.00 0.02 0.39 -0.75 4.49 4.15 2qs7A1 SER 54 HB2 0.01 -0.05 0.10 -0.04 3.95 3.96 2qs7A1 SER 54 HB3 0.02 0.14 0.12 -0.04 3.93 4.17 2qs7A1 LEU 55 H -0.06 0.43 -0.13 -0.55 8.37 8.06 2qs7A1 LEU 55 HA -0.09 0.06 0.41 -0.75 4.35 3.98 2qs7A1 LEU 55 HB2 -0.20 -0.00 0.09 -0.04 1.64 1.49 2qs7A1 LEU 55 HB3 -0.38 -0.06 0.01 -0.04 1.64 1.18 2qs7A1 LEU 55 HG -0.11 0.17 0.01 -0.04 1.64 1.66 2qs7A1 LEU 55 HD13 -0.39 -0.05 -0.07 -0.04 0.93 0.37 2qs7A1 LEU 55 HD23 -0.48 -0.02 0.07 -0.04 0.89 0.42 2qs7A1 ASN 56 H -0.07 0.43 -0.26 -0.55 8.53 8.08 2qs7A1 ASN 56 HA -0.07 0.11 0.63 -0.75 4.76 4.69 2qs7A1 ASN 56 HB2 -0.05 0.04 0.04 -0.04 2.88 2.87 2qs7A1 ASN 56 HB3 -0.04 -0.08 0.09 -0.04 2.79 2.71 2qs7A1 ASN 56 HD21 -0.08 -0.08 -0.03 -0.04 7.03 6.81 2qs7A1 ASN 56 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.53 2qs7A1 SER 57 H -0.02 0.28 -0.41 -0.55 8.46 7.76 2qs7A1 SER 57 HA -0.01 -0.09 0.40 -0.75 4.49 4.03 2qs7A1 SER 57 HB2 -0.00 0.05 0.17 -0.04 3.95 4.12 2qs7A1 SER 57 HB3 0.01 0.20 0.12 -0.04 3.93 4.22 2qs7A1 GLN 58 H -0.00 0.02 0.21 -0.55 8.47 8.15 2qs7A1 GLN 58 HA 0.00 0.21 0.62 -0.75 4.36 4.44 2qs7A1 GLN 58 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.11 2qs7A1 GLN 58 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2qs7A1 GLN 59 H 0.01 -0.07 -0.14 -0.55 8.47 7.72 2qs7A1 GLN 59 HA 0.01 0.08 0.42 -0.75 4.36 4.11 2qs7A1 GLN 59 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 2qs7A1 GLN 59 HB3 0.00 0.09 -0.03 -0.04 2.02 2.04 2qs7A1 PRO 60 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2qs7A1 PRO 60 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 2qs7A1 PRO 60 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 2qs7A1 PRO 60 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 2qs7A1 PRO 60 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 2qs7A1 PRO 60 HD2 0.01 -0.03 0.20 -0.04 3.68 3.82 2qs7A1 PRO 60 HD3 0.01 0.17 0.22 -0.04 3.65 4.00 2qs7A1 PRO 61 HA 0.05 0.03 0.37 -0.51 4.44 4.38 2qs7A1 PRO 61 HB2 0.06 -0.09 -0.07 -0.04 2.28 2.14 2qs7A1 PRO 61 HB3 0.10 0.04 0.11 -0.04 2.02 2.23 2qs7A1 PRO 61 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 2qs7A1 PRO 61 HG3 0.08 0.08 0.06 -0.04 2.03 2.21 2qs7A1 PRO 61 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 2qs7A1 PRO 61 HD3 0.05 0.24 0.17 -0.04 3.65 4.07 2qs7A1 GLN 62 H 0.01 0.11 0.20 -0.55 8.47 8.24 2qs7A1 GLN 62 HA -0.00 0.24 0.82 -0.75 4.36 4.66 2qs7A1 GLN 62 HB2 -0.04 0.00 0.01 -0.04 2.15 2.08 2qs7A1 GLN 62 HB3 -0.03 0.10 0.06 -0.04 2.02 2.11 2qs7A1 GLN 62 HG2 -0.02 0.10 0.11 -0.04 2.40 2.55 2qs7A1 GLN 62 HG3 -0.03 -0.15 0.23 -0.04 2.39 2.40 2qs7A1 GLN 62 HE21 -0.16 -0.09 -0.09 -0.04 6.97 6.58 2qs7A1 GLN 62 HE22 -0.07 0.29 -0.12 -0.04 7.69 7.75 2qs7A1 ILE 63 H 0.00 0.29 0.16 -0.55 8.25 8.15 2qs7A1 ILE 63 HA 0.02 -0.10 0.72 -0.75 4.18 4.06 2qs7A1 ILE 63 HB 0.02 0.01 -0.03 -0.04 1.89 1.86 2qs7A1 ILE 63 HG12 0.02 0.03 -0.04 -0.04 1.49 1.45 2qs7A1 ILE 63 HG13 0.02 0.14 0.03 -0.04 1.21 1.35 2qs7A1 ILE 63 HG23 0.07 0.07 -0.06 -0.04 0.93 0.98 2qs7A1 ILE 63 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 2qs7A1 ASP 64 H 0.07 0.08 0.11 -0.55 8.40 8.11 2qs7A1 ASP 64 HA 0.01 0.03 0.49 -0.75 4.63 4.41 2qs7A1 ASP 64 HB2 0.13 -0.01 0.13 -0.04 2.71 2.92 2qs7A1 ASP 64 HB3 0.36 0.06 0.11 -0.04 2.70 3.19 2qs7A1 LYS 65 H -0.04 0.15 0.21 -0.55 8.42 8.18 2qs7A1 LYS 65 HA -0.03 0.14 0.38 -0.75 4.32 4.06 2qs7A1 LYS 65 HB2 -0.06 -0.05 0.11 -0.04 1.87 1.83 2qs7A1 LYS 65 HB3 -0.05 0.04 0.08 -0.04 1.79 1.82 2qs7A1 LYS 65 HG2 -0.04 0.07 0.08 -0.04 1.46 1.53 2qs7A1 LYS 65 HG3 -0.05 -0.01 0.13 -0.04 1.46 1.48 2qs7A1 LYS 65 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 2qs7A1 LYS 65 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 2qs7A1 LYS 65 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 2qs7A1 LYS 65 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.91 2qs7A1 ASN 66 H -0.14 -0.01 -0.39 -0.55 8.53 7.45 2qs7A1 ASN 66 HA -0.23 0.10 0.44 -0.75 4.76 4.32 2qs7A1 ASN 66 HB2 -0.73 -0.04 -0.02 -0.04 2.88 2.05 2qs7A1 ASN 66 HB3 -0.76 0.06 0.03 -0.04 2.79 2.08 2qs7A1 ASN 66 HD21 -0.07 0.02 0.01 -0.04 7.03 6.94 2qs7A1 ASN 66 HD22 -0.12 -0.02 0.00 -0.04 7.74 7.57 2qs7A1 TYR 67 H -0.05 0.47 -0.39 -0.55 8.29 7.78 2qs7A1 TYR 67 HA -0.01 0.18 0.81 -0.75 4.56 4.79 2qs7A1 TYR 67 HB2 -0.01 0.00 0.07 -0.04 3.06 3.08 2qs7A1 TYR 67 HB3 -0.01 0.05 0.12 -0.04 2.98 3.11 2qs7A1 TYR 67 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.06 2qs7A1 TYR 67 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 2qs7A1 GLU 68 H -0.00 0.26 -0.17 -0.55 8.60 8.14 2qs7A1 GLU 68 HA 0.03 0.04 0.35 -0.75 4.29 3.97 2qs7A1 GLU 68 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 2qs7A1 GLU 68 HB3 0.00 0.03 -0.07 -0.04 1.99 1.91 2qs7A1 GLU 68 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 2qs7A1 GLU 68 HG3 -0.02 0.01 0.16 -0.04 2.34 2.45 2qs7A1 GLN 69 H 0.02 0.03 -0.19 -0.55 8.47 7.78 2qs7A1 GLN 69 HA 0.01 0.05 0.18 -0.75 4.36 3.85 2qs7A1 GLY 71 HA2 0.02 -0.14 0.29 -0.51 4.01 3.67 2qs7A1 GLY 71 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2qs7A1 PRO 72 HA 0.01 0.08 0.48 -0.51 4.44 4.50 2qs7A1 PRO 72 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2qs7A1 PRO 72 HB3 0.01 -0.02 0.13 -0.04 2.02 2.09 2qs7A1 PRO 72 HG2 0.01 0.04 0.19 -0.04 2.03 2.23 2qs7A1 PRO 72 HG3 0.01 -0.04 0.08 -0.04 2.03 2.03 2qs7A1 PRO 72 HD2 0.01 0.43 -0.49 -0.04 3.68 3.60 2qs7A1 PRO 72 HD3 0.01 0.01 0.09 -0.04 3.65 3.72 2qs7A1 ILE 73 H 0.01 0.17 -0.11 -0.55 8.25 7.76 2qs7A1 ILE 73 HA -0.00 0.02 0.16 -0.75 4.18 3.61 2qs7A1 ILE 73 HB -0.00 0.06 -0.01 -0.04 1.89 1.90 2qs7A1 ILE 73 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 2qs7A1 ILE 73 HG13 0.00 0.08 0.04 -0.04 1.21 1.29 2qs7A1 ILE 73 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.92 2qs7A1 ILE 73 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2qs7A1 GLN 76 HA 0.01 -0.10 0.33 -0.75 4.36 3.85 2qs7A1 LYS 77 H -0.00 0.55 1.36 -0.55 8.42 9.77 2qs7A1 LYS 77 HA 0.00 -0.01 0.28 -0.75 4.32 3.84 2qs7A1 GLN 79 HA 0.04 -0.06 0.29 -0.75 4.36 3.88 2qs7A1 GLN 79 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 2qs7A1 GLN 79 HB3 0.03 -0.04 0.09 -0.04 2.02 2.05 2qs7A1 GLN 79 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 2qs7A1 GLN 79 HG3 0.02 0.06 0.11 -0.04 2.39 2.54 2qs7A1 GLN 79 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.86 2qs7A1 GLN 79 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 2qs7A1 GLU 80 H 0.02 0.46 -0.95 -0.55 8.60 7.59 2qs7A1 GLU 80 HA 0.02 -0.04 0.27 -0.75 4.29 3.78 2qs7A1 GLU 80 HB2 0.01 0.09 0.05 -0.04 2.09 2.21 2qs7A1 GLU 80 HB3 0.02 0.12 0.14 -0.04 1.99 2.22 2qs7A1 GLU 80 HG2 0.01 -0.03 0.08 -0.04 2.34 2.37 2qs7A1 GLU 80 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 2qs7A1 LYS 82 HA 0.03 0.04 0.14 -0.75 4.32 3.78 2qs7A1 LYS 82 HB2 0.01 -0.08 0.14 -0.04 1.87 1.90 2qs7A1 LYS 82 HB3 -0.00 -0.08 0.12 -0.04 1.79 1.78 2qs7A1 LYS 82 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 2qs7A1 LYS 82 HG3 0.02 0.13 0.15 -0.04 1.46 1.72 2qs7A1 LYS 82 HD2 0.00 -0.05 0.06 -0.04 1.69 1.67 2qs7A1 LYS 82 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.61 2qs7A1 LYS 82 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 2qs7A1 LYS 82 HE3 0.01 0.08 0.05 -0.04 2.99 3.09 2qs7A1 TYR 83 H 0.17 0.19 0.07 -0.55 8.29 8.17 2qs7A1 TYR 83 HA -0.00 0.03 0.43 -0.75 4.56 4.26 2qs7A1 TYR 83 HB2 0.00 0.04 0.02 -0.04 3.06 3.08 2qs7A1 TYR 83 HB3 0.01 0.01 0.00 -0.04 2.98 2.96 2qs7A1 TYR 83 HD2 0.01 0.10 -0.10 -0.04 7.15 7.12 2qs7A1 TYR 83 HE2 0.02 -0.07 -0.06 -0.04 6.85 6.70 2qs7A1 PRO 84 HA -0.09 0.15 0.24 -0.51 4.44 4.23 2qs7A1 PRO 84 HB2 -0.14 -0.10 -0.03 -0.04 2.28 1.96 2qs7A1 PRO 84 HB3 -0.14 0.00 0.01 -0.04 2.02 1.85 2qs7A1 PRO 84 HG2 -0.29 -0.02 -0.00 -0.04 2.03 1.67 2qs7A1 PRO 84 HG3 -0.20 0.07 0.03 -0.04 2.03 1.89 2qs7A1 PRO 84 HD2 -1.12 0.03 0.13 -0.04 3.68 2.68 2qs7A1 PRO 84 HD3 -0.38 0.28 0.22 -0.04 3.65 3.73 2qs7A1 TRP 86 HA 0.03 -0.03 0.12 -0.75 4.62 3.99 2qs7A1 TRP 86 HB2 0.09 0.05 0.07 -0.04 3.23 3.40 2qs7A1 TRP 86 HB3 0.06 0.06 0.12 -0.04 3.23 3.43 2qs7A1 TRP 86 HD1 0.07 0.08 0.06 -0.04 7.22 7.39 2qs7A1 TRP 86 HE1 0.15 0.11 0.02 -0.04 10.20 10.45 2qs7A1 TRP 86 HE3 0.22 -0.05 -0.30 -0.04 7.59 7.42 2qs7A1 TRP 86 HZ2 0.08 0.24 -0.04 -0.04 7.44 7.67 2qs7A1 TRP 86 HZ3 0.45 -0.02 -0.11 -0.04 7.13 7.41 2qs7A1 TRP 86 HH2 0.05 0.02 -0.14 -0.04 7.19 7.08 2qs7A1 HIS 87 H -1.58 0.30 0.18 -0.55 8.41 6.76 2qs7A1 HIS 87 HA -0.62 0.07 0.51 -0.75 4.63 3.84 2qs7A1 HIS 87 HB2 -0.82 -0.02 0.06 -0.04 3.26 2.44 2qs7A1 HIS 87 HB3 -2.05 0.06 0.10 -0.04 3.20 1.27 2qs7A1 HIS 87 HD2 -0.89 0.04 0.10 -0.04 6.97 6.17 2qs7A1 HIS 87 HE1 -0.23 0.03 0.01 -0.04 7.75 7.51 2qs7A1 GLN 88 H -0.71 0.21 -0.07 -0.55 8.47 7.35 2qs7A1 GLN 88 HA -0.11 0.09 0.53 -0.75 4.36 4.12 2qs7A1 GLN 88 HB2 -0.23 -0.02 0.06 -0.04 2.15 1.92 2qs7A1 GLN 88 HB3 -0.13 0.06 0.01 -0.04 2.02 1.91 2qs7A1 GLN 88 HG2 -0.12 0.02 0.03 -0.04 2.40 2.28 2qs7A1 GLN 88 HG3 -0.57 -0.04 0.07 -0.04 2.39 1.81 2qs7A1 GLN 88 HE21 -0.07 0.06 0.00 -0.04 6.97 6.93 2qs7A1 GLN 88 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.58 2qs7A1 LEU 89 H -0.09 0.15 -0.41 -0.55 8.37 7.47 2qs7A1 LEU 89 HA -0.01 0.08 0.36 -0.75 4.35 4.02 2qs7A1 LEU 89 HB2 0.12 0.12 -0.01 -0.04 1.64 1.82 2qs7A1 LEU 89 HB3 0.08 0.10 -0.08 -0.04 1.64 1.70 2qs7A1 LEU 89 HG -0.01 -0.05 -0.21 -0.04 1.64 1.33 2qs7A1 LEU 89 HD13 0.19 0.01 -0.28 -0.04 0.93 0.81 2qs7A1 LEU 89 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 2qs7A1 VAL 90 H 0.10 0.32 -0.31 -0.55 8.24 7.81 2qs7A1 VAL 90 HA 0.14 0.06 0.38 -0.75 4.13 3.96 2qs7A1 VAL 90 HB 0.35 0.07 0.12 -0.04 2.12 2.61 2qs7A1 VAL 90 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.88 2qs7A1 VAL 90 HG23 0.41 0.05 -0.06 -0.04 0.95 1.32 2qs7A1 GLN 91 H 0.11 0.53 -0.10 -0.55 8.47 8.46 2qs7A1 GLN 91 HA 0.17 0.04 0.31 -0.75 4.36 4.13 2qs7A1 GLN 91 HB2 0.10 -0.02 0.11 -0.04 2.15 2.29 2qs7A1 GLN 91 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 2qs7A1 GLN 91 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 2qs7A1 GLN 91 HG3 0.02 0.03 -0.18 -0.04 2.39 2.21 2qs7A1 GLN 91 HE21 0.15 0.04 0.00 -0.04 6.97 7.13 2qs7A1 GLN 91 HE22 0.23 -0.05 0.01 -0.04 7.69 7.83 2qs7A1 GLN 92 H 0.02 0.61 -0.19 -0.55 8.47 8.36 2qs7A1 GLN 92 HA 0.01 0.01 0.44 -0.75 4.36 4.06 2qs7A1 ALA 93 H 0.05 0.44 -0.36 -0.55 8.40 7.98 2qs7A1 ALA 93 HA 0.03 0.01 0.38 -0.75 4.34 4.01 2qs7A1 ALA 93 HB3 0.06 0.03 -0.01 -0.04 1.41 1.44 2qs7A1 LYS 94 H 0.05 0.47 -0.20 -0.55 8.42 8.19 2qs7A1 LYS 94 HA 0.03 -0.03 0.35 -0.75 4.32 3.91 2qs7A1 LYS 94 HB2 0.05 0.12 0.12 -0.04 1.87 2.12 2qs7A1 LYS 94 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 2qs7A1 LYS 94 HG2 -0.01 0.04 0.00 -0.04 1.46 1.45 2qs7A1 LYS 94 HG3 0.03 0.10 -0.03 -0.04 1.46 1.52 2qs7A1 LYS 94 HD2 -0.11 -0.09 -0.06 -0.04 1.69 1.39 2qs7A1 LYS 94 HD3 0.07 -0.05 0.00 -0.04 1.68 1.66 2qs7A1 LYS 94 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 2qs7A1 LYS 94 HE3 -0.06 0.10 0.09 -0.04 2.99 3.07 2qs7A1 GLU 95 H 0.03 0.30 -0.29 -0.55 8.60 8.09 2qs7A1 GLU 95 HA 0.02 0.01 0.52 -0.75 4.29 4.08 2qs7A1 GLU 95 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 2qs7A1 GLU 95 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 2qs7A1 GLU 95 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 2qs7A1 GLU 95 HG3 0.02 0.17 0.07 -0.04 2.34 2.56 2qs7A1 ILE 96 H 0.02 0.34 -0.16 -0.55 8.25 7.91 2qs7A1 ILE 96 HA 0.02 0.00 0.54 -0.75 4.18 3.99 2qs7A1 ILE 96 HB 0.02 0.08 0.14 -0.04 1.89 2.09 2qs7A1 ILE 96 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.37 2qs7A1 ILE 96 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 2qs7A1 ILE 96 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 2qs7A1 ILE 96 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 2qs7A1 GLY 97 H 0.03 0.69 0.01 -0.55 8.43 8.62 2qs7A1 GLY 97 HA2 0.03 0.16 0.84 -0.51 4.01 4.53 2qs7A1 GLY 97 HA3 0.04 -0.03 0.30 -0.51 4.01 3.82 2qs7A1 GLU 98 H 0.05 0.27 0.09 -0.55 8.60 8.46 2qs7A1 GLU 98 HA 0.03 0.15 0.76 -0.75 4.29 4.48 2qs7A1 GLU 98 HB2 0.03 0.03 0.03 -0.04 2.09 2.13 2qs7A1 GLU 98 HB3 0.04 0.00 0.23 -0.04 1.99 2.23 2qs7A1 VAL 99 H 0.02 0.39 0.14 -0.55 8.24 8.25 2qs7A1 VAL 99 HA 0.06 0.30 1.06 -0.75 4.13 4.80 2qs7A1 VAL 99 HB 0.02 -0.00 -0.06 -0.04 2.12 2.04 2qs7A1 VAL 99 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 2qs7A1 VAL 99 HG23 0.05 -0.01 -0.38 -0.04 0.95 0.57 2qs7A1 LYS 100 H 0.06 0.66 0.39 -0.55 8.42 8.98 2qs7A1 LYS 100 HA -0.15 0.19 0.97 -0.75 4.32 4.58 2qs7A1 LYS 100 HB2 0.13 -0.03 0.13 -0.04 1.87 2.07 2qs7A1 LYS 100 HB3 -0.47 -0.06 -0.01 -0.04 1.79 1.22 2qs7A1 LYS 100 HG2 0.03 0.02 -0.35 -0.04 1.46 1.11 2qs7A1 LYS 100 HG3 0.10 -0.02 -0.08 -0.04 1.46 1.42 2qs7A1 LYS 100 HD2 -0.09 -0.07 0.00 -0.04 1.69 1.49 2qs7A1 LYS 100 HD3 -0.09 0.13 0.10 -0.04 1.68 1.78 2qs7A1 LYS 100 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 2qs7A1 LYS 100 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2qs7A1 VAL 101 H -0.33 0.26 0.23 -0.55 8.24 7.85 2qs7A1 VAL 101 HA 0.01 0.14 1.02 -0.75 4.13 4.55 2qs7A1 VAL 101 HB -0.37 0.15 0.30 -0.04 2.12 2.16 2qs7A1 VAL 101 HG13 -0.35 -0.03 -0.16 -0.04 0.97 0.38 2qs7A1 VAL 101 HG23 -0.35 0.00 -0.17 -0.04 0.95 0.39 2qs7A1 PHE 102 H 0.28 0.80 0.43 -0.55 8.34 9.30 2qs7A1 PHE 102 HA 0.12 0.27 1.08 -0.75 4.62 5.34 2qs7A1 PHE 102 HB2 0.40 -0.05 0.10 -0.04 3.15 3.56 2qs7A1 PHE 102 HB3 0.36 -0.05 -0.05 -0.04 3.06 3.28 2qs7A1 PHE 102 HD2 0.35 0.05 -0.17 -0.04 7.28 7.47 2qs7A1 PHE 102 HE2 0.12 0.04 -0.14 -0.04 7.38 7.37 2qs7A1 PHE 102 HZ 0.07 0.07 -0.12 -0.04 7.32 7.30 2qs7A1 ALA 103 H 0.20 0.63 0.46 -0.55 8.40 9.15 2qs7A1 ALA 103 HA -0.08 0.16 0.98 -0.75 4.34 4.64 2qs7A1 ALA 103 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2qs7A1 CYS 104 H -0.39 0.61 0.29 -0.55 8.50 8.47 2qs7A1 CYS 104 HA 0.16 0.19 0.64 -0.75 4.58 4.82 2qs7A1 CYS 104 HB2 -0.88 0.04 0.02 -0.04 2.97 2.11 2qs7A1 CYS 104 HB3 -0.31 0.05 0.36 -0.04 2.97 3.04 2qs7A1 SER 105 H 0.10 0.55 0.31 -0.55 8.46 8.88 2qs7A1 SER 105 HA -0.03 0.15 0.31 -0.75 4.49 4.17 2qs7A1 SER 105 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.96 2qs7A1 SER 105 HB3 0.04 0.02 -0.08 -0.04 3.93 3.86 2qs7A1 THR 106 H -0.07 -0.05 -0.09 -0.55 8.28 7.52 2qs7A1 THR 106 HA -0.27 0.16 0.46 -0.75 4.39 3.98 2qs7A1 THR 106 HB -0.24 -0.10 0.10 -0.04 4.32 4.03 2qs7A1 THR 106 HG23 -0.63 0.02 -0.07 -0.04 1.22 0.50 2qs7A1 THR 107 H -0.34 -0.01 -0.13 -0.55 8.28 7.25 2qs7A1 THR 107 HA -0.73 0.05 0.33 -0.75 4.39 3.29 2qs7A1 THR 107 HB -0.22 0.26 0.16 -0.04 4.32 4.48 2qs7A1 THR 107 HG23 -0.05 0.04 0.12 -0.04 1.22 1.28 2qs7A1 GLU 109 HA -0.02 -0.06 0.37 -0.75 4.29 3.83 2qs7A1 GLU 109 HB2 -0.17 0.10 0.14 -0.04 2.09 2.12 2qs7A1 GLU 109 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.90 2qs7A1 GLU 109 HG2 -0.03 -0.04 0.10 -0.04 2.34 2.33 2qs7A1 GLU 109 HG3 -0.08 0.18 0.17 -0.04 2.34 2.58 2qs7A1 PHE 110 H -0.27 0.44 -0.66 -0.55 8.34 7.29 2qs7A1 PHE 110 HA -0.25 0.01 0.38 -0.75 4.62 4.01 2qs7A1 PHE 110 HB2 -0.79 0.03 0.09 -0.04 3.15 2.44 2qs7A1 PHE 110 HB3 -0.82 -0.04 0.01 -0.04 3.06 2.17 2qs7A1 PHE 110 HD2 -0.42 -0.02 -0.03 -0.04 7.28 6.77 2qs7A1 PHE 110 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.26 2qs7A1 PHE 110 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 2qs7A1 PHE 111 H 0.02 0.50 0.19 -0.55 8.34 8.49 2qs7A1 PHE 111 HA 0.04 0.21 0.90 -0.75 4.62 5.02 2qs7A1 PHE 111 HB2 -0.05 0.02 0.04 -0.04 3.15 3.13 2qs7A1 PHE 111 HB3 0.01 -0.01 0.12 -0.04 3.06 3.13 2qs7A1 PHE 111 HD2 -0.07 0.06 0.04 -0.04 7.28 7.26 2qs7A1 PHE 111 HE2 -0.21 -0.08 -0.00 -0.04 7.38 7.04 2qs7A1 PHE 111 HZ -0.45 -0.05 -0.03 -0.04 7.32 6.75 2qs7A1 GLY 112 H 0.05 0.32 -0.29 -0.55 8.43 7.95 2qs7A1 GLY 112 HA2 0.03 0.05 0.25 -0.51 4.01 3.84 2qs7A1 GLY 112 HA3 0.05 0.03 0.36 -0.51 4.01 3.95 2qs7A1 ILE 113 H 0.05 0.09 -0.31 -0.55 8.25 7.53 2qs7A1 ILE 113 HA 0.03 0.11 0.64 -0.75 4.18 4.21 2qs7A1 ILE 113 HB 0.02 -0.02 -0.14 -0.04 1.89 1.71 2qs7A1 ILE 113 HG12 0.04 0.04 -0.14 -0.04 1.49 1.39 2qs7A1 ILE 113 HG13 0.11 0.01 -0.40 -0.04 1.21 0.89 2qs7A1 ILE 113 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.67 2qs7A1 ILE 113 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.67 2qs7A1 LYS 114 H 0.01 0.14 0.14 -0.55 8.42 8.15 2qs7A1 LYS 114 HA 0.00 0.24 0.79 -0.75 4.32 4.61 2qs7A1 LYS 114 HB2 0.01 -0.01 0.06 -0.04 1.87 1.88 2qs7A1 LYS 114 HB3 0.00 -0.08 0.11 -0.04 1.79 1.79 2qs7A1 LYS 114 HG2 0.01 0.06 -0.09 -0.04 1.46 1.39 2qs7A1 LYS 114 HG3 0.01 0.09 -0.26 -0.04 1.46 1.26 2qs7A1 ARG 115 H 0.01 0.19 0.12 -0.55 8.46 8.22 2qs7A1 ARG 115 HA 0.01 0.00 0.31 -0.75 4.34 3.90 2qs7A1 ARG 115 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 2qs7A1 ARG 115 HB3 0.01 0.00 0.02 -0.04 1.80 1.79 2qs7A1 ARG 115 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 2qs7A1 ARG 115 HG3 0.01 -0.03 0.11 -0.04 1.67 1.72 2qs7A1 ARG 115 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2qs7A1 ARG 115 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 2qs7A1 GLU 116 H 0.00 0.05 -0.20 -0.55 8.60 7.91 2qs7A1 GLU 116 HA -0.00 0.17 0.40 -0.75 4.29 4.10 2qs7A1 ASP 117 H -0.00 0.19 -0.43 -0.55 8.40 7.61 2qs7A1 ASP 117 HA -0.01 0.08 0.50 -0.75 4.63 4.45 2qs7A1 ASP 117 HB2 -0.00 0.17 0.08 -0.04 2.71 2.92 2qs7A1 ASP 117 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.72 2qs7A1 LEU 118 H -0.01 0.38 -0.36 -0.55 8.37 7.83 2qs7A1 LEU 118 HA -0.02 0.06 0.67 -0.75 4.35 4.30 2qs7A1 LEU 118 HB2 0.00 0.16 0.09 -0.04 1.64 1.85 2qs7A1 LEU 118 HB3 0.00 0.04 0.02 -0.04 1.64 1.65 2qs7A1 LEU 118 HG -0.01 -0.00 -0.13 -0.04 1.64 1.46 2qs7A1 LEU 118 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2qs7A1 LEU 118 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 2qs7A1 ALA 119 H -0.03 0.58 0.28 -0.55 8.40 8.69 2qs7A1 ALA 119 HA -0.11 0.03 0.42 -0.75 4.34 3.92 2qs7A1 ALA 119 HB3 -0.23 -0.00 0.06 -0.04 1.41 1.21 2qs7A1 GLU 120 H -0.09 0.12 0.17 -0.55 8.60 8.26 2qs7A1 GLU 120 HA 0.01 0.15 0.33 -0.75 4.29 4.03 2qs7A1 GLU 120 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.06 2qs7A1 GLU 120 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 2qs7A1 GLU 120 HG2 -0.06 -0.04 0.13 -0.04 2.34 2.32 2qs7A1 GLU 120 HG3 -0.04 0.01 0.05 -0.04 2.34 2.31 2qs7A1 PHE 121 H 0.16 -0.02 -0.33 -0.55 8.34 7.60 2qs7A1 PHE 121 HA -0.05 0.17 0.36 -0.75 4.62 4.34 2qs7A1 PHE 121 HB2 -0.05 0.05 0.07 -0.04 3.15 3.19 2qs7A1 PHE 121 HB3 -0.07 -0.04 0.02 -0.04 3.06 2.94 2qs7A1 PHE 121 HD2 -0.08 0.01 -0.19 -0.04 7.28 6.98 2qs7A1 PHE 121 HE2 -0.16 -0.00 -0.04 -0.04 7.38 7.14 2qs7A1 PHE 121 HZ -0.17 -0.00 -0.05 -0.04 7.32 7.06 2qs7A1 VAL 122 H 0.18 0.40 -0.57 -0.55 8.24 7.70 2qs7A1 VAL 122 HA -0.18 -0.03 0.55 -0.75 4.13 3.72 2qs7A1 VAL 122 HB 0.02 0.15 -0.01 -0.04 2.12 2.24 2qs7A1 VAL 122 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.63 2qs7A1 VAL 122 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.80 2qs7A1 ASP 123 H -0.21 0.55 0.41 -0.55 8.40 8.61 2qs7A1 ASP 123 HA -0.06 0.16 0.66 -0.75 4.63 4.63 2qs7A1 ASP 123 HB2 -0.43 0.01 0.21 -0.04 2.71 2.46 2qs7A1 ASP 123 HB3 -0.15 -0.04 0.08 -0.04 2.70 2.55 2qs7A1 ASP 124 H -0.06 0.31 0.28 -0.55 8.40 8.38 2qs7A1 ASP 124 HA 0.08 0.14 0.55 -0.75 4.63 4.64 2qs7A1 ASP 124 HB2 0.16 0.10 -0.41 -0.04 2.71 2.52 2qs7A1 ASP 124 HB3 0.47 -0.10 -0.16 -0.04 2.70 2.87 2qs7A1 VAL 125 H 0.12 0.26 0.17 -0.55 8.24 8.24 2qs7A1 VAL 125 HA 0.14 0.20 0.96 -0.75 4.13 4.67 2qs7A1 VAL 125 HB 0.06 -0.01 0.16 -0.04 2.12 2.29 2qs7A1 VAL 125 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 2qs7A1 VAL 125 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.84 2qs7A1 VAL 126 H 0.24 0.67 0.37 -0.55 8.24 8.97 2qs7A1 VAL 126 HA 0.09 0.18 0.88 -0.75 4.13 4.53 2qs7A1 VAL 126 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 2qs7A1 VAL 126 HG13 0.17 0.03 -0.39 -0.04 0.97 0.73 2qs7A1 VAL 126 HG23 0.12 0.01 -0.23 -0.04 0.95 0.82 2qs7A1 GLY 127 H 0.03 0.18 0.18 -0.55 8.43 8.27 2qs7A1 GLY 127 HA2 0.09 0.11 0.90 -0.51 4.01 4.60 2qs7A1 GLY 127 HA3 0.02 0.08 0.39 -0.51 4.01 3.99 2qs7A1 VAL 128 H -0.00 0.20 0.18 -0.55 8.24 8.07 2qs7A1 VAL 128 HA -0.22 0.09 0.32 -0.75 4.13 3.56 2qs7A1 VAL 128 HB 0.00 -0.00 0.17 -0.04 2.12 2.25 2qs7A1 VAL 128 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 2qs7A1 VAL 128 HG23 0.05 0.02 0.04 -0.04 0.95 1.01 2qs7A1 ALA 129 H -0.04 0.13 -0.04 -0.55 8.40 7.91 2qs7A1 ALA 129 HA -0.05 0.12 0.42 -0.75 4.34 4.08 2qs7A1 ALA 129 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 2qs7A1 THR 130 H -0.08 0.07 -0.43 -0.55 8.28 7.30 2qs7A1 THR 130 HA -0.10 0.14 0.47 -0.75 4.39 4.14 2qs7A1 THR 130 HB -0.12 0.11 0.07 -0.04 4.32 4.34 2qs7A1 THR 130 HG23 -0.14 0.03 -0.04 -0.04 1.22 1.03 2qs7A1 PHE 131 H -0.16 0.25 -0.19 -0.55 8.34 7.69 2qs7A1 PHE 131 HA -0.33 0.10 0.33 -0.75 4.62 3.97 2qs7A1 PHE 131 HB2 -0.89 -0.02 -0.05 -0.04 3.15 2.15 2qs7A1 PHE 131 HB3 -0.57 0.00 -0.01 -0.04 3.06 2.44 2qs7A1 PHE 131 HD2 -0.28 -0.00 -0.21 -0.04 7.28 6.75 2qs7A1 PHE 131 HE2 0.23 0.04 -0.37 -0.04 7.38 7.24 2qs7A1 PHE 131 HZ 0.14 0.19 -0.53 -0.04 7.32 7.08 2qs7A1 LEU 132 H -0.08 0.50 -0.08 -0.55 8.37 8.16 2qs7A1 LEU 132 HA -0.07 0.04 0.33 -0.75 4.35 3.91 2qs7A1 LEU 132 HB2 -0.06 0.01 0.12 -0.04 1.64 1.68 2qs7A1 LEU 132 HB3 -0.05 0.06 -0.20 -0.04 1.64 1.40 2qs7A1 LEU 132 HG -0.02 0.03 -0.03 -0.04 1.64 1.59 2qs7A1 LEU 132 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 2qs7A1 LEU 132 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2qs7A1 ASP 133 H -0.12 0.47 -0.31 -0.55 8.40 7.89 2qs7A1 ASP 133 HA -0.08 0.03 0.52 -0.75 4.63 4.34 2qs7A1 ASP 133 HB2 -0.12 0.12 0.19 -0.04 2.71 2.86 2qs7A1 ASP 133 HB3 -0.09 0.01 -0.08 -0.04 2.70 2.50 2qs7A1 ARG 134 H -0.26 0.44 -0.08 -0.55 8.46 8.01 2qs7A1 ARG 134 HA -0.16 0.09 0.44 -0.75 4.34 3.96 2qs7A1 ARG 134 HB2 -0.51 -0.03 0.09 -0.04 1.90 1.41 2qs7A1 ARG 134 HB3 -0.47 -0.01 -0.14 -0.04 1.80 1.15 2qs7A1 ARG 134 HG2 -0.11 0.07 0.01 -0.04 1.67 1.60 2qs7A1 ARG 134 HG3 -0.19 -0.04 -0.03 -0.04 1.67 1.38 2qs7A1 ARG 134 HD2 -0.23 -0.07 -0.10 -0.04 3.22 2.77 2qs7A1 ARG 134 HD3 -0.13 -0.04 -0.11 -0.04 3.22 2.91 2qs7A1 ALA 135 H -0.34 0.41 -0.28 -0.55 8.40 7.65 2qs7A1 ALA 135 HA -0.18 0.08 0.30 -0.75 4.34 3.79 2qs7A1 ALA 135 HB3 -0.16 -0.04 -0.06 -0.04 1.41 1.11 2qs7A1 GLU 136 H -0.11 0.29 -0.43 -0.55 8.60 7.81 2qs7A1 GLU 136 HA -0.04 -0.11 0.37 -0.75 4.29 3.76 2qs7A1 GLU 136 HB2 -0.06 0.12 0.20 -0.04 2.09 2.31 2qs7A1 GLU 136 HB3 -0.05 0.08 0.09 -0.04 1.99 2.07 2qs7A1 GLU 136 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 2qs7A1 GLU 136 HG3 -0.03 -0.08 0.04 -0.04 2.34 2.24 2qs7A1 GLY 137 H -0.02 0.06 0.19 -0.55 8.43 8.11 2qs7A1 GLY 137 HA2 -0.01 -0.08 0.37 -0.51 4.01 3.78 2qs7A1 GLY 137 HA3 -0.02 0.12 0.53 -0.51 4.01 4.14 2qs7A1 GLY 138 H -0.01 0.51 -0.23 -0.55 8.43 8.15 2qs7A1 GLY 138 HA2 0.02 0.13 0.96 -0.51 4.01 4.61 2qs7A1 GLY 138 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 2qs7A1 THR 139 H 0.08 0.52 0.36 -0.55 8.28 8.70 2qs7A1 THR 139 HA 0.04 0.03 0.70 -0.75 4.39 4.41 2qs7A1 THR 139 HB 0.09 0.05 0.26 -0.04 4.32 4.68 2qs7A1 THR 139 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 2qs7A1 THR 140 H 0.04 0.20 0.22 -0.55 8.28 8.20 2qs7A1 THR 140 HA 0.07 0.34 1.04 -0.75 4.39 5.10 2qs7A1 THR 140 HB 0.05 -0.05 0.05 -0.04 4.32 4.32 2qs7A1 THR 140 HG23 0.12 -0.03 -0.14 -0.04 1.22 1.13 2qs7A1 LEU 141 H 0.10 0.62 0.41 -0.55 8.37 8.95 2qs7A1 LEU 141 HA 0.09 0.15 0.86 -0.75 4.35 4.69 2qs7A1 LEU 141 HB2 0.04 -0.04 0.01 -0.04 1.64 1.62 2qs7A1 LEU 141 HB3 0.05 0.00 -0.05 -0.04 1.64 1.60 2qs7A1 LEU 141 HG 0.04 -0.01 -0.31 -0.04 1.64 1.32 2qs7A1 LEU 141 HD13 0.01 0.00 -0.11 -0.04 0.93 0.80 2qs7A1 LEU 141 HD23 0.04 0.05 -0.06 -0.04 0.89 0.88 2qs7A1 PHE 142 H 0.19 0.28 0.16 -0.55 8.34 8.41 2qs7A1 PHE 142 HA 0.03 0.12 0.94 -0.75 4.62 4.96 2qs7A1 PHE 142 HB2 0.00 0.02 0.03 -0.04 3.15 3.16 2qs7A1 PHE 142 HB3 -0.02 0.03 0.19 -0.04 3.06 3.21 2qs7A1 PHE 142 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 2qs7A1 PHE 142 HE2 -0.24 -0.03 -0.04 -0.04 7.38 7.03 2qs7A1 PHE 142 HZ -0.90 -0.02 -0.03 -0.04 7.32 6.33 2qs7A1 ILE 143 H -0.31 0.73 0.22 -0.55 8.25 8.34 2qs7A1 ILE 143 HA 0.03 0.28 0.74 -0.75 4.18 4.48 2qs7A1 ILE 143 HB -0.12 0.01 0.06 -0.04 1.89 1.79 2qs7A1 ILE 143 HG12 0.01 0.09 -0.24 -0.04 1.49 1.31 2qs7A1 ILE 143 HG13 -0.03 -0.07 -0.37 -0.04 1.21 0.70 2qs7A1 ILE 143 HG23 -0.04 0.02 0.03 -0.04 0.93 0.90 2qs7A1 ILE 143 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70