============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 12 0.840 37.660 17.828 8.002 -99.200 -91.000 PHE 22 1.000 44.940 -0.354 0.786 -99.200 -91.000 TYR 26 0.840 42.508 -8.385 1.011 -99.200 -91.000 PHE 36 1.000 35.633 -6.406 12.876 -99.200 -91.000 HIS 45 0.900 30.079 -7.275 11.406 -99.200 -91.000 TYR 56 0.840 30.740 -9.050 14.985 -99.200 -91.000 PHE 65 1.000 39.846 -4.721 4.468 -99.200 -91.000 PHE 71 1.000 36.880 8.527 18.198 -99.200 -91.000 PHE 72 1.000 37.881 0.080 17.395 -99.200 -91.000 PHE 77 1.000 51.450 -3.650 19.837 -99.200 -91.000 PHE 91 1.000 44.748 -4.196 3.805 -99.200 -91.000 HIS 99 0.900 41.667 19.733 20.478 -99.200 -91.000 PHE 104 1.000 43.426 10.779 18.786 -99.200 -91.000 HIS 125 0.900 38.716 26.271 6.804 -99.200 -91.000 TYR 130 0.840 47.802 16.927 -1.723 -99.200 -91.000 TYR 152 0.840 37.434 18.082 16.015 -99.200 -91.000 TYR 160 0.840 47.933 23.353 15.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qqeA1 SER 2 HA -0.02 -0.02 0.17 -0.75 4.49 3.86 2qqeA1 SER 2 HB2 -0.04 0.09 0.03 -0.04 3.95 3.98 2qqeA1 SER 2 HB3 -0.03 -0.08 0.05 -0.04 3.93 3.83 2qqeA1 GLY 3 H -0.05 0.55 0.23 -0.55 8.43 8.61 2qqeA1 GLY 3 HA2 -0.04 0.08 0.41 -0.51 4.01 3.95 2qqeA1 GLY 3 HA3 -0.07 0.16 -0.10 -0.51 4.01 3.48 2qqeA1 LYS 4 H -0.12 0.12 0.18 -0.55 8.42 8.04 2qqeA1 LYS 4 HA -0.12 0.20 0.88 -0.75 4.32 4.53 2qqeA1 LYS 4 HB2 -0.15 -0.05 0.04 -0.04 1.87 1.67 2qqeA1 LYS 4 HB3 -0.13 -0.05 0.04 -0.04 1.79 1.62 2qqeA1 LYS 4 HG2 -0.05 0.10 -0.17 -0.04 1.46 1.30 2qqeA1 LYS 4 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.32 2qqeA1 LYS 4 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 2qqeA1 LYS 4 HD3 -0.06 0.08 -0.02 -0.04 1.68 1.65 2qqeA1 LYS 4 HE2 -0.03 0.11 -0.09 -0.04 2.99 2.94 2qqeA1 LYS 4 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2qqeA1 LEU 5 H -0.16 0.18 0.18 -0.55 8.37 8.03 2qqeA1 LEU 5 HA -0.36 0.40 1.16 -0.75 4.35 4.80 2qqeA1 LEU 5 HB2 -0.18 0.05 -0.06 -0.04 1.64 1.41 2qqeA1 LEU 5 HB3 -0.14 0.03 0.07 -0.04 1.64 1.56 2qqeA1 LEU 5 HG -0.13 -0.04 -0.40 -0.04 1.64 1.03 2qqeA1 LEU 5 HD13 -0.15 0.02 -0.18 -0.04 0.93 0.57 2qqeA1 LEU 5 HD23 -0.09 -0.00 -0.25 -0.04 0.89 0.51 2qqeA1 THR 6 H -0.51 0.67 0.40 -0.55 8.28 8.29 2qqeA1 THR 6 HA -0.15 0.24 1.00 -0.75 4.39 4.73 2qqeA1 THR 6 HB -0.31 -0.08 0.18 -0.04 4.32 4.08 2qqeA1 THR 6 HG23 -0.12 -0.01 -0.16 -0.04 1.22 0.88 2qqeA1 VAL 7 H -0.05 0.67 0.35 -0.55 8.24 8.66 2qqeA1 VAL 7 HA -0.01 0.22 1.08 -0.75 4.13 4.67 2qqeA1 VAL 7 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2qqeA1 VAL 7 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.67 2qqeA1 VAL 7 HG23 -0.03 -0.01 -0.34 -0.04 0.95 0.53 2qqeA1 ILE 8 H 0.05 0.75 0.42 -0.55 8.25 8.92 2qqeA1 ILE 8 HA 0.07 0.24 0.99 -0.75 4.18 4.72 2qqeA1 ILE 8 HB 0.10 -0.07 0.27 -0.04 1.89 2.14 2qqeA1 ILE 8 HG12 0.23 0.02 -0.07 -0.04 1.49 1.64 2qqeA1 ILE 8 HG13 0.13 -0.05 -0.26 -0.04 1.21 0.99 2qqeA1 ILE 8 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.94 2qqeA1 ILE 8 HD13 0.32 -0.00 -0.18 -0.04 0.88 0.97 2qqeA1 THR 9 H 0.03 0.82 0.47 -0.55 8.28 9.05 2qqeA1 THR 9 HA -0.00 0.28 0.88 -0.75 4.39 4.79 2qqeA1 THR 9 HB 0.01 -0.00 -0.29 -0.04 4.32 3.99 2qqeA1 THR 9 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2qqeA1 GLY 10 H -0.01 0.16 0.39 -0.55 8.43 8.43 2qqeA1 GLY 10 HA2 0.00 0.08 0.47 -0.51 4.01 4.05 2qqeA1 GLY 10 HA3 0.01 0.25 0.72 -0.51 4.01 4.48 2qqeA1 PRO 11 HA -0.04 0.06 0.60 -0.51 4.44 4.55 2qqeA1 PRO 11 HB2 -0.01 0.03 -0.26 -0.04 2.28 2.00 2qqeA1 PRO 11 HB3 0.02 0.00 -0.46 -0.04 2.02 1.53 2qqeA1 PRO 11 HG2 0.03 0.10 -0.28 -0.04 2.03 1.83 2qqeA1 PRO 11 HG3 0.03 -0.10 -0.41 -0.04 2.03 1.51 2qqeA1 PRO 11 HD2 0.02 0.32 0.18 -0.04 3.68 4.16 2qqeA1 PRO 11 HD3 0.01 0.15 0.23 -0.04 3.65 3.99 2qqeA1 MET 12 H -0.18 0.10 0.03 -0.55 8.47 7.88 2qqeA1 MET 12 HA -0.29 -0.02 0.41 -0.75 4.52 3.86 2qqeA1 MET 12 HB2 -0.74 0.04 -0.04 -0.04 2.15 1.37 2qqeA1 MET 12 HB3 -1.34 -0.00 0.03 -0.04 2.03 0.68 2qqeA1 MET 12 HG2 -0.36 -0.03 0.02 -0.04 2.63 2.22 2qqeA1 MET 12 HG3 -0.32 -0.03 0.04 -0.04 2.56 2.22 2qqeA1 MET 12 HE3 -0.16 0.01 -0.01 -0.04 2.10 1.90 2qqeA1 TYR 13 H -0.18 0.07 0.15 -0.55 8.29 7.78 2qqeA1 TYR 13 HA 0.03 -0.04 0.34 -0.75 4.56 4.13 2qqeA1 TYR 13 HB2 0.06 0.18 0.03 -0.04 3.06 3.29 2qqeA1 TYR 13 HB3 0.05 0.02 0.17 -0.04 2.98 3.17 2qqeA1 TYR 13 HD2 0.04 -0.03 -0.02 -0.04 7.15 7.10 2qqeA1 TYR 13 HE2 0.04 0.04 -0.11 -0.04 6.85 6.79 2qqeA1 SER 14 H 0.04 0.06 -0.25 -0.55 8.46 7.77 2qqeA1 SER 14 HA 0.11 0.32 0.61 -0.75 4.49 4.78 2qqeA1 SER 14 HB2 0.07 -0.02 -0.36 -0.04 3.95 3.60 2qqeA1 SER 14 HB3 0.06 0.04 -0.53 -0.04 3.93 3.45 2qqeA1 GLY 15 H 0.08 -0.00 -0.23 -0.55 8.43 7.73 2qqeA1 GLY 15 HA2 0.05 -0.04 0.26 -0.51 4.01 3.77 2qqeA1 GLY 15 HA3 0.05 0.18 0.27 -0.51 4.01 4.01 2qqeA1 LYS 16 H 0.03 0.02 -0.19 -0.55 8.42 7.72 2qqeA1 LYS 16 HA 0.05 0.22 0.28 -0.75 4.32 4.11 2qqeA1 LYS 16 HB2 -0.00 -0.10 -0.05 -0.04 1.87 1.67 2qqeA1 LYS 16 HB3 0.02 0.04 -0.13 -0.04 1.79 1.68 2qqeA1 LYS 16 HG2 0.03 0.13 -0.28 -0.04 1.46 1.30 2qqeA1 LYS 16 HG3 0.00 -0.07 -0.28 -0.04 1.46 1.08 2qqeA1 LYS 16 HD2 -0.01 0.08 -0.23 -0.04 1.69 1.48 2qqeA1 LYS 16 HD3 -0.02 0.07 -0.33 -0.04 1.68 1.36 2qqeA1 LYS 16 HE2 -0.06 -0.11 -0.22 -0.04 2.99 2.55 2qqeA1 LYS 16 HE3 -0.10 -0.07 -0.55 -0.04 2.99 2.23 2qqeA1 THR 17 H 0.02 0.04 -0.06 -0.55 8.28 7.73 2qqeA1 THR 17 HA 0.04 0.11 0.50 -0.75 4.39 4.28 2qqeA1 THR 17 HB 0.01 -0.03 0.06 -0.04 4.32 4.33 2qqeA1 THR 17 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 2qqeA1 THR 18 H 0.02 -0.01 -0.29 -0.55 8.28 7.45 2qqeA1 THR 18 HA -0.01 0.09 0.36 -0.75 4.39 4.08 2qqeA1 THR 18 HB 0.01 0.11 0.03 -0.04 4.32 4.42 2qqeA1 THR 18 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 2qqeA1 GLU 19 H 0.03 0.50 -0.12 -0.55 8.60 8.46 2qqeA1 GLU 19 HA -0.04 0.05 0.51 -0.75 4.29 4.06 2qqeA1 GLU 19 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 2qqeA1 GLU 19 HB3 0.10 0.07 0.14 -0.04 1.99 2.26 2qqeA1 GLU 19 HG2 0.20 -0.02 -0.06 -0.04 2.34 2.42 2qqeA1 GLU 19 HG3 0.29 -0.02 -0.28 -0.04 2.34 2.30 2qqeA1 LEU 20 H 0.10 0.45 -0.24 -0.55 8.37 8.14 2qqeA1 LEU 20 HA 0.41 0.05 0.34 -0.75 4.35 4.40 2qqeA1 LEU 20 HB2 0.16 0.01 0.03 -0.04 1.64 1.81 2qqeA1 LEU 20 HB3 0.10 0.12 0.10 -0.04 1.64 1.92 2qqeA1 LEU 20 HG 0.21 -0.02 -0.23 -0.04 1.64 1.57 2qqeA1 LEU 20 HD13 0.33 0.02 -0.23 -0.04 0.93 1.01 2qqeA1 LEU 20 HD23 0.14 -0.03 -0.23 -0.04 0.89 0.74 2qqeA1 LEU 21 H 0.01 0.45 -0.22 -0.55 8.37 8.07 2qqeA1 LEU 21 HA -0.12 -0.01 0.37 -0.75 4.35 3.84 2qqeA1 LEU 21 HB2 -0.05 0.08 0.11 -0.04 1.64 1.75 2qqeA1 LEU 21 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.52 2qqeA1 LEU 21 HG -0.03 0.13 0.01 -0.04 1.64 1.71 2qqeA1 LEU 21 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2qqeA1 LEU 21 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.65 2qqeA1 SER 22 H -0.10 0.44 -0.26 -0.55 8.46 7.99 2qqeA1 SER 22 HA -0.14 -0.00 0.44 -0.75 4.49 4.03 2qqeA1 SER 22 HB2 -0.58 0.07 0.03 -0.04 3.95 3.42 2qqeA1 SER 22 HB3 -0.26 -0.06 0.08 -0.04 3.93 3.65 2qqeA1 PHE 23 H -0.10 0.39 -0.32 -0.55 8.34 7.76 2qqeA1 PHE 23 HA -0.05 0.05 0.47 -0.75 4.62 4.33 2qqeA1 PHE 23 HB2 -0.16 0.16 0.08 -0.04 3.15 3.18 2qqeA1 PHE 23 HB3 -0.74 -0.02 -0.06 -0.04 3.06 2.19 2qqeA1 PHE 23 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2qqeA1 PHE 23 HE2 0.14 -0.03 -0.10 -0.04 7.38 7.35 2qqeA1 PHE 23 HZ 0.13 -0.02 -0.08 -0.04 7.32 7.31 2qqeA1 VAL 24 H -0.19 0.39 -0.05 -0.55 8.24 7.84 2qqeA1 VAL 24 HA -0.93 0.04 0.44 -0.75 4.13 2.93 2qqeA1 VAL 24 HB -0.30 0.12 0.14 -0.04 2.12 2.04 2qqeA1 VAL 24 HG13 -0.35 -0.01 -0.16 -0.04 0.97 0.41 2qqeA1 VAL 24 HG23 -0.98 0.04 -0.08 -0.04 0.95 -0.11 2qqeA1 GLU 25 H -0.13 0.64 -0.16 -0.55 8.60 8.41 2qqeA1 GLU 25 HA -0.06 -0.02 0.45 -0.75 4.29 3.90 2qqeA1 GLU 25 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.03 2qqeA1 GLU 25 HB3 -0.09 0.19 0.17 -0.04 1.99 2.22 2qqeA1 GLU 25 HG2 -0.04 0.02 -0.35 -0.04 2.34 1.92 2qqeA1 GLU 25 HG3 -0.05 -0.05 0.00 -0.04 2.34 2.20 2qqeA1 ILE 26 H 0.02 0.35 -0.28 -0.55 8.25 7.79 2qqeA1 ILE 26 HA -0.01 -0.00 0.31 -0.75 4.18 3.72 2qqeA1 ILE 26 HB 0.15 0.16 0.16 -0.04 1.89 2.32 2qqeA1 ILE 26 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.41 2qqeA1 ILE 26 HG13 -0.04 0.11 0.09 -0.04 1.21 1.33 2qqeA1 ILE 26 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.74 2qqeA1 ILE 26 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2qqeA1 TYR 27 H 0.29 0.38 -0.27 -0.55 8.29 8.14 2qqeA1 TYR 27 HA 0.06 0.06 0.38 -0.75 4.56 4.30 2qqeA1 TYR 27 HB2 0.09 0.10 0.08 -0.04 3.06 3.29 2qqeA1 TYR 27 HB3 0.11 0.02 -0.11 -0.04 2.98 2.96 2qqeA1 TYR 27 HD2 0.14 0.15 -0.05 -0.04 7.15 7.35 2qqeA1 TYR 27 HE2 0.16 0.04 -0.09 -0.04 6.85 6.91 2qqeA1 LYS 28 H 0.06 0.39 -0.16 -0.55 8.42 8.15 2qqeA1 LYS 28 HA 0.04 0.10 0.59 -0.75 4.32 4.29 2qqeA1 LYS 28 HB2 -0.03 0.00 0.15 -0.04 1.87 1.96 2qqeA1 LYS 28 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2qqeA1 LYS 28 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 2qqeA1 LYS 28 HG3 -0.09 -0.01 -0.13 -0.04 1.46 1.19 2qqeA1 LYS 28 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.53 2qqeA1 LYS 28 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 2qqeA1 LYS 28 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2qqeA1 LYS 28 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2qqeA1 LEU 29 H -0.00 0.79 0.06 -0.55 8.37 8.67 2qqeA1 LEU 29 HA -0.01 0.03 0.62 -0.75 4.35 4.24 2qqeA1 LEU 29 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 2qqeA1 LEU 29 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 2qqeA1 LEU 29 HG -0.02 0.07 0.07 -0.04 1.64 1.71 2qqeA1 LEU 29 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2qqeA1 LEU 29 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2qqeA1 GLY 30 H -0.01 0.27 -0.45 -0.55 8.43 7.70 2qqeA1 GLY 30 HA2 -0.02 0.05 0.59 -0.51 4.01 4.13 2qqeA1 GLY 30 HA3 -0.05 0.01 0.32 -0.51 4.01 3.78 2qqeA1 LYS 31 H 0.02 0.29 -0.49 -0.55 8.42 7.68 2qqeA1 LYS 31 HA 0.02 0.03 0.28 -0.75 4.32 3.90 2qqeA1 LYS 31 HB2 0.02 0.07 0.21 -0.04 1.87 2.12 2qqeA1 LYS 31 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 2qqeA1 LYS 31 HG2 0.00 -0.02 -0.61 -0.04 1.46 0.79 2qqeA1 LYS 31 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.27 2qqeA1 LYS 31 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 2qqeA1 LYS 31 HD3 0.01 0.10 -0.04 -0.04 1.68 1.71 2qqeA1 LYS 31 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.86 2qqeA1 LYS 31 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 2qqeA1 LYS 32 H 0.09 0.58 0.03 -0.55 8.42 8.56 2qqeA1 LYS 32 HA 0.09 0.18 1.06 -0.75 4.32 4.90 2qqeA1 LYS 32 HB2 0.33 -0.06 -0.04 -0.04 1.87 2.06 2qqeA1 LYS 32 HB3 0.21 -0.02 0.07 -0.04 1.79 2.01 2qqeA1 LYS 32 HG2 0.06 0.06 -0.17 -0.04 1.46 1.37 2qqeA1 LYS 32 HG3 0.04 0.06 -0.41 -0.04 1.46 1.10 2qqeA1 LYS 32 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 2qqeA1 LYS 32 HD3 -0.08 -0.08 -0.05 -0.04 1.68 1.43 2qqeA1 LYS 32 HE2 0.27 -0.04 -0.00 -0.04 2.99 3.18 2qqeA1 LYS 32 HE3 0.09 0.02 0.01 -0.04 2.99 3.07 2qqeA1 LYS 33 H 0.10 0.23 0.20 -0.55 8.42 8.39 2qqeA1 LYS 33 HA 0.07 0.04 0.51 -0.75 4.32 4.19 2qqeA1 LYS 33 HB2 0.06 -0.01 0.04 -0.04 1.87 1.92 2qqeA1 LYS 33 HB3 0.07 0.24 0.01 -0.04 1.79 2.07 2qqeA1 LYS 33 HG2 0.06 -0.13 -0.18 -0.04 1.46 1.17 2qqeA1 LYS 33 HG3 0.08 -0.04 -0.32 -0.04 1.46 1.13 2qqeA1 LYS 33 HD2 0.07 0.12 0.01 -0.04 1.69 1.84 2qqeA1 LYS 33 HD3 0.05 -0.02 0.14 -0.04 1.68 1.80 2qqeA1 LYS 33 HE2 0.04 -0.01 0.00 -0.04 2.99 2.99 2qqeA1 LYS 33 HE3 0.05 -0.08 -0.00 -0.04 2.99 2.92 2qqeA1 VAL 34 H 0.06 0.18 0.25 -0.55 8.24 8.18 2qqeA1 VAL 34 HA 0.14 0.27 1.06 -0.75 4.13 4.85 2qqeA1 VAL 34 HB 0.25 0.00 -0.03 -0.04 2.12 2.29 2qqeA1 VAL 34 HG13 0.09 0.05 -0.18 -0.04 0.97 0.89 2qqeA1 VAL 34 HG23 -0.08 -0.03 -0.16 -0.04 0.95 0.64 2qqeA1 ALA 35 H 0.16 0.65 0.38 -0.55 8.40 9.04 2qqeA1 ALA 35 HA -0.08 0.17 0.77 -0.75 4.34 4.44 2qqeA1 ALA 35 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2qqeA1 VAL 36 H -0.28 0.27 0.11 -0.55 8.24 7.78 2qqeA1 VAL 36 HA 0.04 0.26 1.03 -0.75 4.13 4.71 2qqeA1 VAL 36 HB -0.20 0.01 -0.09 -0.04 2.12 1.79 2qqeA1 VAL 36 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.70 2qqeA1 VAL 36 HG23 -0.17 0.01 -0.23 -0.04 0.95 0.51 2qqeA1 PHE 37 H 0.18 0.72 0.42 -0.55 8.34 9.12 2qqeA1 PHE 37 HA 0.03 0.28 1.05 -0.75 4.62 5.22 2qqeA1 PHE 37 HB2 0.03 -0.05 -0.01 -0.04 3.15 3.09 2qqeA1 PHE 37 HB3 0.07 0.01 -0.03 -0.04 3.06 3.07 2qqeA1 PHE 37 HD2 -0.02 0.04 -0.16 -0.04 7.28 7.09 2qqeA1 PHE 37 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.18 2qqeA1 PHE 37 HZ 0.11 0.09 -0.15 -0.04 7.32 7.33 2qqeA1 LYS 38 H 0.27 0.71 0.30 -0.55 8.42 9.15 2qqeA1 LYS 38 HA 0.25 0.16 0.59 -0.75 4.32 4.56 2qqeA1 LYS 38 HB2 0.07 0.06 -0.30 -0.04 1.87 1.66 2qqeA1 LYS 38 HB3 0.09 -0.05 -0.22 -0.04 1.79 1.57 2qqeA1 LYS 38 HG2 0.05 -0.06 -0.35 -0.04 1.46 1.05 2qqeA1 LYS 38 HG3 0.08 -0.02 -0.21 -0.04 1.46 1.27 2qqeA1 LYS 38 HD2 0.04 0.02 0.22 -0.04 1.69 1.92 2qqeA1 LYS 38 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 2qqeA1 LYS 38 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2qqeA1 LYS 38 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.85 2qqeA1 PRO 39 HA 0.03 0.28 0.70 -0.51 4.44 4.94 2qqeA1 PRO 39 HB2 -0.22 0.07 -0.04 -0.04 2.28 2.05 2qqeA1 PRO 39 HB3 -1.21 0.03 -0.01 -0.04 2.02 0.78 2qqeA1 PRO 39 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 2qqeA1 PRO 39 HG3 -0.61 0.13 0.04 -0.04 2.03 1.56 2qqeA1 PRO 39 HD2 -0.01 0.00 0.12 -0.04 3.68 3.75 2qqeA1 PRO 39 HD3 -0.01 0.39 0.12 -0.04 3.65 4.12 2qqeA1 LYS 40 H 0.01 0.31 0.08 -0.55 8.42 8.26 2qqeA1 LYS 40 HA 0.02 0.13 0.28 -0.75 4.32 4.00 2qqeA1 LYS 40 HB2 0.04 -0.01 -0.12 -0.04 1.87 1.74 2qqeA1 LYS 40 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 2qqeA1 LYS 40 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2qqeA1 LYS 40 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 2qqeA1 LYS 40 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 2qqeA1 LYS 40 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2qqeA1 LYS 40 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2qqeA1 LYS 40 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2qqeA1 ASN 56 HA -0.01 -0.03 0.08 -0.75 4.76 4.05 2qqeA1 GLY 57 H -0.03 0.30 0.01 -0.55 8.43 8.16 2qqeA1 GLY 57 HA2 -0.05 -0.02 0.82 -0.51 4.01 4.26 2qqeA1 GLY 57 HA3 -0.03 0.06 0.26 -0.51 4.01 3.78 2qqeA1 VAL 58 H -0.08 -0.53 0.22 -0.55 8.24 7.31 2qqeA1 VAL 58 HA -0.07 0.10 0.32 -0.75 4.13 3.72 2qqeA1 GLU 59 H -0.10 -0.41 0.20 -0.55 8.60 7.75 2qqeA1 GLU 59 HA -0.12 0.04 0.31 -0.75 4.29 3.77 2qqeA1 GLU 59 HB2 -0.14 0.36 0.65 -0.04 2.09 2.93 2qqeA1 GLU 59 HB3 -0.18 0.00 0.22 -0.04 1.99 1.99 2qqeA1 GLU 59 HG2 -0.07 -0.13 -0.28 -0.04 2.34 1.82 2qqeA1 GLU 59 HG3 -0.06 0.06 -0.04 -0.04 2.34 2.26 2qqeA1 ALA 60 H -0.13 -0.05 0.06 -0.55 8.40 7.73 2qqeA1 ALA 60 HA -0.29 0.28 0.49 -0.75 4.34 4.06 2qqeA1 ALA 60 HB3 -0.06 -0.01 -0.21 -0.04 1.41 1.09 2qqeA1 HIS 61 H -0.54 0.56 0.35 -0.55 8.41 8.23 2qqeA1 HIS 61 HA -0.14 0.03 0.71 -0.75 4.63 4.47 2qqeA1 HIS 61 HB2 -0.39 -0.03 0.11 -0.04 3.26 2.91 2qqeA1 HIS 61 HB3 -0.69 0.00 0.01 -0.04 3.20 2.49 2qqeA1 HIS 61 HD2 -0.79 -0.02 0.09 -0.04 6.97 6.21 2qqeA1 HIS 61 HE1 0.05 -0.03 0.03 -0.04 7.75 7.76 2qqeA1 VAL 62 H 0.06 0.15 0.14 -0.55 8.24 8.05 2qqeA1 VAL 62 HA 0.12 0.30 0.68 -0.75 4.13 4.48 2qqeA1 VAL 62 HB 0.07 -0.04 0.11 -0.04 2.12 2.22 2qqeA1 VAL 62 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 2qqeA1 VAL 62 HG23 0.04 0.02 -0.03 -0.04 0.95 0.93 2qqeA1 ILE 63 H 0.21 0.54 0.23 -0.55 8.25 8.69 2qqeA1 ILE 63 HA 0.15 0.15 0.90 -0.75 4.18 4.63 2qqeA1 ILE 63 HB 0.13 -0.05 -0.13 -0.04 1.89 1.80 2qqeA1 ILE 63 HG12 0.28 0.09 -0.19 -0.04 1.49 1.63 2qqeA1 ILE 63 HG13 0.40 0.00 -0.12 -0.04 1.21 1.46 2qqeA1 ILE 63 HG23 0.17 0.01 -0.36 -0.04 0.93 0.71 2qqeA1 ILE 63 HD13 -0.29 -0.01 -0.26 -0.04 0.88 0.29 2qqeA1 GLU 64 H 0.12 0.10 0.15 -0.55 8.60 8.43 2qqeA1 GLU 64 HA 0.11 0.13 0.75 -0.75 4.29 4.52 2qqeA1 GLU 64 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 2qqeA1 GLU 64 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 2qqeA1 GLU 64 HG2 0.04 0.01 -0.03 -0.04 2.34 2.33 2qqeA1 GLU 64 HG3 0.06 0.02 -0.02 -0.04 2.34 2.36 2qqeA1 ARG 65 H 0.09 0.06 0.13 -0.55 8.46 8.19 2qqeA1 ARG 65 HA 0.11 0.27 0.95 -0.75 4.34 4.92 2qqeA1 ARG 65 HB2 0.04 -0.01 0.10 -0.04 1.90 1.98 2qqeA1 ARG 65 HB3 0.03 -0.06 0.05 -0.04 1.80 1.78 2qqeA1 ARG 65 HG2 0.06 0.08 -0.00 -0.04 1.67 1.76 2qqeA1 ARG 65 HG3 0.05 -0.01 -0.06 -0.04 1.67 1.60 2qqeA1 ARG 65 HD2 0.03 0.04 -0.00 -0.04 3.22 3.24 2qqeA1 ARG 65 HD3 0.02 -0.03 0.00 -0.04 3.22 3.18 2qqeA1 PRO 66 HA -0.30 0.16 0.33 -0.51 4.44 4.12 2qqeA1 PRO 66 HB2 -0.08 0.04 -0.13 -0.04 2.28 2.06 2qqeA1 PRO 66 HB3 -0.22 0.08 0.01 -0.04 2.02 1.85 2qqeA1 PRO 66 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.94 2qqeA1 PRO 66 HG3 -0.03 0.10 0.05 -0.04 2.03 2.12 2qqeA1 PRO 66 HD2 0.03 0.07 0.16 -0.04 3.68 3.89 2qqeA1 PRO 66 HD3 0.13 0.17 0.27 -0.04 3.65 4.18 2qqeA1 GLU 67 H -0.04 0.10 -0.32 -0.55 8.60 7.80 2qqeA1 GLU 67 HA -0.08 0.12 0.29 -0.75 4.29 3.87 2qqeA1 GLU 67 HB2 -0.02 0.03 -0.08 -0.04 2.09 1.98 2qqeA1 GLU 67 HB3 -0.03 0.08 0.08 -0.04 1.99 2.07 2qqeA1 GLU 67 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 2qqeA1 GLU 67 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.20 2qqeA1 GLU 68 H -0.03 0.34 -0.54 -0.55 8.60 7.83 2qqeA1 GLU 68 HA 0.02 0.09 0.56 -0.75 4.29 4.20 2qqeA1 GLU 68 HB2 0.06 0.16 0.03 -0.04 2.09 2.29 2qqeA1 GLU 68 HB3 0.14 0.03 0.09 -0.04 1.99 2.22 2qqeA1 GLU 68 HG2 0.05 0.07 0.03 -0.04 2.34 2.45 2qqeA1 GLU 68 HG3 0.03 -0.10 0.01 -0.04 2.34 2.24 2qqeA1 MET 69 H -0.14 0.43 -0.33 -0.55 8.47 7.88 2qqeA1 MET 69 HA -0.20 0.06 0.30 -0.75 4.52 3.93 2qqeA1 MET 69 HB2 -0.29 0.03 0.07 -0.04 2.15 1.92 2qqeA1 MET 69 HB3 -0.50 0.01 -0.11 -0.04 2.03 1.39 2qqeA1 MET 69 HG2 -1.48 -0.04 -0.09 -0.04 2.63 0.98 2qqeA1 MET 69 HG3 -0.51 0.09 0.05 -0.04 2.56 2.15 2qqeA1 MET 69 HE3 -0.49 0.01 -0.16 -0.04 2.10 1.41 2qqeA1 ARG 70 H -0.06 0.16 -0.20 -0.55 8.46 7.81 2qqeA1 ARG 70 HA -0.01 0.08 0.25 -0.75 4.34 3.91 2qqeA1 ARG 70 HB2 -0.03 0.05 0.06 -0.04 1.90 1.94 2qqeA1 ARG 70 HB3 -0.03 0.04 -0.02 -0.04 1.80 1.75 2qqeA1 ARG 70 HG2 -0.04 0.05 0.01 -0.04 1.67 1.66 2qqeA1 ARG 70 HG3 -0.06 -0.09 0.05 -0.04 1.67 1.53 2qqeA1 ARG 70 HD2 -0.04 0.05 0.08 -0.04 3.22 3.27 2qqeA1 ARG 70 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 2qqeA1 LYS 71 H -0.03 0.12 -0.49 -0.55 8.42 7.47 2qqeA1 LYS 71 HA -0.12 0.03 0.31 -0.75 4.32 3.79 2qqeA1 LYS 71 HB2 -0.45 0.13 0.02 -0.04 1.87 1.53 2qqeA1 LYS 71 HB3 -0.36 -0.03 0.04 -0.04 1.79 1.39 2qqeA1 LYS 71 HG2 -0.06 -0.05 -0.00 -0.04 1.46 1.30 2qqeA1 LYS 71 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.32 2qqeA1 LYS 71 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.56 2qqeA1 LYS 71 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 2qqeA1 LYS 71 HE2 -0.14 0.03 0.02 -0.04 2.99 2.85 2qqeA1 LYS 71 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.86 2qqeA1 TYR 72 H 0.19 0.61 -0.28 -0.55 8.29 8.26 2qqeA1 TYR 72 HA -0.04 0.11 0.51 -0.75 4.56 4.38 2qqeA1 TYR 72 HB2 0.39 0.09 0.04 -0.04 3.06 3.54 2qqeA1 TYR 72 HB3 -0.16 -0.05 0.15 -0.04 2.98 2.88 2qqeA1 TYR 72 HD2 -0.30 0.09 0.04 -0.04 7.15 6.93 2qqeA1 TYR 72 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.68 2qqeA1 ILE 73 H 0.11 0.43 -0.31 -0.55 8.25 7.93 2qqeA1 ILE 73 HA 0.14 0.06 0.83 -0.75 4.18 4.45 2qqeA1 ILE 73 HB 0.08 0.03 0.07 -0.04 1.89 2.02 2qqeA1 ILE 73 HG12 0.20 0.01 -0.14 -0.04 1.49 1.52 2qqeA1 ILE 73 HG13 0.37 -0.05 -0.38 -0.04 1.21 1.11 2qqeA1 ILE 73 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.77 2qqeA1 ILE 73 HD13 0.08 -0.03 -0.26 -0.04 0.88 0.63 2qqeA1 GLU 74 H 0.07 0.11 0.07 -0.55 8.60 8.31 2qqeA1 GLU 74 HA 0.02 0.20 0.56 -0.75 4.29 4.32 2qqeA1 GLU 74 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 2qqeA1 GLU 74 HB3 0.03 -0.14 0.12 -0.04 1.99 1.96 2qqeA1 GLU 74 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2qqeA1 GLU 74 HG3 0.02 0.07 -0.04 -0.04 2.34 2.34 2qqeA1 GLU 75 H 0.02 0.11 0.15 -0.55 8.60 8.34 2qqeA1 GLU 75 HA 0.02 0.17 0.23 -0.75 4.29 3.96 2qqeA1 GLU 75 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 2qqeA1 GLU 75 HB3 0.02 -0.00 0.05 -0.04 1.99 2.01 2qqeA1 GLU 75 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 2qqeA1 GLU 75 HG3 0.01 0.08 0.11 -0.04 2.34 2.49 2qqeA1 ASP 76 H 0.03 -0.06 -0.33 -0.55 8.40 7.49 2qqeA1 ASP 76 HA 0.04 0.33 0.84 -0.75 4.63 5.08 2qqeA1 ASP 76 HB2 0.04 0.04 0.17 -0.04 2.71 2.91 2qqeA1 ASP 76 HB3 0.03 -0.01 -0.00 -0.04 2.70 2.68 2qqeA1 THR 77 H 0.05 0.37 -0.37 -0.55 8.28 7.78 2qqeA1 THR 77 HA 0.08 0.01 0.49 -0.75 4.39 4.21 2qqeA1 THR 77 HB 0.06 0.13 -0.00 -0.04 4.32 4.47 2qqeA1 THR 77 HG23 0.08 -0.02 -0.24 -0.04 1.22 1.00 2qqeA1 ARG 78 H 0.11 0.44 0.35 -0.55 8.46 8.80 2qqeA1 ARG 78 HA 0.09 0.24 0.80 -0.75 4.34 4.71 2qqeA1 ARG 78 HB2 0.27 -0.00 0.09 -0.04 1.90 2.21 2qqeA1 ARG 78 HB3 0.25 -0.03 0.12 -0.04 1.80 2.10 2qqeA1 ARG 78 HG2 0.11 0.17 0.05 -0.04 1.67 1.96 2qqeA1 ARG 78 HG3 0.12 -0.05 0.06 -0.04 1.67 1.76 2qqeA1 ARG 78 HD2 0.07 0.11 -0.26 -0.04 3.22 3.09 2qqeA1 ARG 78 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 2qqeA1 GLY 79 H 0.05 0.21 0.25 -0.55 8.43 8.39 2qqeA1 GLY 79 HA2 -0.23 0.38 0.80 -0.51 4.01 4.45 2qqeA1 GLY 79 HA3 -0.47 -0.04 0.27 -0.51 4.01 3.25 2qqeA1 VAL 80 H -0.37 0.59 0.29 -0.55 8.24 8.20 2qqeA1 VAL 80 HA 0.12 0.17 0.90 -0.75 4.13 4.56 2qqeA1 VAL 80 HB -0.08 0.08 0.06 -0.04 2.12 2.14 2qqeA1 VAL 80 HG13 0.13 -0.03 -0.19 -0.04 0.97 0.85 2qqeA1 VAL 80 HG23 0.10 -0.00 -0.22 -0.04 0.95 0.79 2qqeA1 PHE 81 H 0.31 0.80 0.45 -0.55 8.34 9.34 2qqeA1 PHE 81 HA 0.12 0.29 1.09 -0.75 4.62 5.36 2qqeA1 PHE 81 HB2 -0.00 -0.06 0.14 -0.04 3.15 3.19 2qqeA1 PHE 81 HB3 0.04 -0.04 -0.04 -0.04 3.06 2.98 2qqeA1 PHE 81 HD2 -0.04 0.07 -0.17 -0.04 7.28 7.10 2qqeA1 PHE 81 HE2 -0.50 0.01 -0.29 -0.04 7.38 6.55 2qqeA1 PHE 81 HZ -0.74 0.10 -0.19 -0.04 7.32 6.44 2qqeA1 ILE 82 H 0.17 0.63 0.37 -0.55 8.25 8.87 2qqeA1 ILE 82 HA 0.25 0.25 1.04 -0.75 4.18 4.96 2qqeA1 ILE 82 HB 0.08 -0.07 0.12 -0.04 1.89 1.98 2qqeA1 ILE 82 HG12 0.09 0.04 -0.28 -0.04 1.49 1.30 2qqeA1 ILE 82 HG13 0.13 -0.10 -0.60 -0.04 1.21 0.59 2qqeA1 ILE 82 HG23 0.12 0.00 -0.19 -0.04 0.93 0.82 2qqeA1 ILE 82 HD13 -0.11 0.00 -0.17 -0.04 0.88 0.56 2qqeA1 ASP 83 H 0.18 0.59 0.29 -0.55 8.40 8.92 2qqeA1 ASP 83 HA 0.08 0.06 0.92 -0.75 4.63 4.94 2qqeA1 ASP 83 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 2qqeA1 ASP 83 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 2qqeA1 GLU 84 H -0.04 0.08 0.18 -0.55 8.60 8.27 2qqeA1 GLU 84 HA -0.24 -0.11 0.47 -0.75 4.29 3.67 2qqeA1 GLU 84 HB2 -0.16 0.17 0.15 -0.04 2.09 2.21 2qqeA1 GLU 84 HB3 -0.49 -0.06 0.23 -0.04 1.99 1.63 2qqeA1 GLU 84 HG2 -0.07 -0.09 -0.04 -0.04 2.34 2.10 2qqeA1 GLU 84 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 2qqeA1 VAL 85 H -0.01 0.55 -0.06 -0.55 8.24 8.16 2qqeA1 VAL 85 HA 0.32 0.15 0.24 -0.75 4.13 4.09 2qqeA1 VAL 85 HB 0.09 -0.03 -0.17 -0.04 2.12 1.97 2qqeA1 VAL 85 HG13 0.12 0.04 -0.10 -0.04 0.97 0.99 2qqeA1 VAL 85 HG23 -0.02 0.05 -0.35 -0.04 0.95 0.59 2qqeA1 GLN 86 H -0.36 -0.01 -0.43 -0.55 8.47 7.13 2qqeA1 GLN 86 HA -0.16 -0.05 0.30 -0.75 4.36 3.70 2qqeA1 GLN 86 HB2 -1.61 0.00 0.09 -0.04 2.15 0.59 2qqeA1 GLN 86 HB3 -0.74 0.02 0.14 -0.04 2.02 1.40 2qqeA1 GLN 86 HG2 -1.15 0.12 -0.18 -0.04 2.40 1.15 2qqeA1 GLN 86 HG3 -1.59 0.04 -0.03 -0.04 2.39 0.78 2qqeA1 GLN 86 HE21 -0.73 -0.03 0.07 -0.04 6.97 6.23 2qqeA1 GLN 86 HE22 -1.46 0.08 0.01 -0.04 7.69 6.29 2qqeA1 PHE 87 H -0.25 0.36 -0.34 -0.55 8.34 7.55 2qqeA1 PHE 87 HA -0.10 0.08 0.52 -0.75 4.62 4.37 2qqeA1 PHE 87 HB2 -0.37 0.17 0.08 -0.04 3.15 2.99 2qqeA1 PHE 87 HB3 -0.25 0.01 0.06 -0.04 3.06 2.84 2qqeA1 PHE 87 HD2 -0.13 0.07 -0.09 -0.04 7.28 7.08 2qqeA1 PHE 87 HE2 -0.04 -0.00 -0.01 -0.04 7.38 7.28 2qqeA1 PHE 87 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 2qqeA1 PHE 88 H 0.06 0.32 -0.22 -0.55 8.34 7.95 2qqeA1 PHE 88 HA 0.07 0.13 0.83 -0.75 4.62 4.90 2qqeA1 PHE 88 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 2qqeA1 PHE 88 HB3 0.02 -0.01 0.01 -0.04 3.06 3.04 2qqeA1 PHE 88 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.16 2qqeA1 PHE 88 HE2 0.04 0.11 -0.27 -0.04 7.38 7.22 2qqeA1 PHE 88 HZ 0.08 -0.01 -0.55 -0.04 7.32 6.79 2qqeA1 ASN 89 H 0.24 0.16 0.20 -0.55 8.53 8.58 2qqeA1 ASN 89 HA 0.10 0.15 0.55 -0.75 4.76 4.82 2qqeA1 ASN 89 HB2 0.12 0.11 0.25 -0.04 2.88 3.32 2qqeA1 ASN 89 HB3 0.08 -0.17 0.08 -0.04 2.79 2.74 2qqeA1 ASN 89 HD21 0.04 0.04 0.06 -0.04 7.03 7.13 2qqeA1 ASN 89 HD22 0.06 0.03 0.09 -0.04 7.74 7.88 2qqeA1 PRO 90 HA 0.09 0.10 0.44 -0.51 4.44 4.56 2qqeA1 PRO 90 HB2 0.03 0.04 -0.02 -0.04 2.28 2.30 2qqeA1 PRO 90 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 2qqeA1 PRO 90 HG2 0.04 0.08 0.08 -0.04 2.03 2.18 2qqeA1 PRO 90 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 2qqeA1 PRO 90 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 2qqeA1 PRO 90 HD3 0.08 0.22 0.27 -0.04 3.65 4.18 2qqeA1 SER 91 H 0.06 0.11 -0.43 -0.55 8.46 7.66 2qqeA1 SER 91 HA 0.07 0.10 0.52 -0.75 4.49 4.42 2qqeA1 SER 91 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 2qqeA1 SER 91 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 2qqeA1 LEU 92 H 0.05 0.50 -0.42 -0.55 8.37 7.95 2qqeA1 LEU 92 HA -0.08 0.01 0.49 -0.75 4.35 4.02 2qqeA1 LEU 92 HB2 -0.00 0.11 0.04 -0.04 1.64 1.75 2qqeA1 LEU 92 HB3 0.06 0.03 -0.06 -0.04 1.64 1.62 2qqeA1 LEU 92 HG -0.06 0.01 -0.18 -0.04 1.64 1.36 2qqeA1 LEU 92 HD13 -0.30 -0.02 -0.04 -0.04 0.93 0.53 2qqeA1 LEU 92 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.75 2qqeA1 PHE 93 H 0.19 0.54 -0.22 -0.55 8.34 8.30 2qqeA1 PHE 93 HA -0.03 0.07 0.32 -0.75 4.62 4.22 2qqeA1 PHE 93 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.20 2qqeA1 PHE 93 HB3 -0.01 0.01 0.13 -0.04 3.06 3.15 2qqeA1 PHE 93 HD2 -0.02 -0.05 -0.21 -0.04 7.28 6.96 2qqeA1 PHE 93 HE2 -0.02 0.08 -0.06 -0.04 7.38 7.34 2qqeA1 PHE 93 HZ -0.02 0.04 -0.06 -0.04 7.32 7.25 2qqeA1 GLU 94 H 0.12 0.13 -0.19 -0.55 8.60 8.12 2qqeA1 GLU 94 HA -0.16 0.11 0.51 -0.75 4.29 4.00 2qqeA1 GLU 94 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 2qqeA1 GLU 94 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2qqeA1 GLU 94 HG2 0.19 -0.03 -0.00 -0.04 2.34 2.45 2qqeA1 GLU 94 HG3 0.06 0.01 0.00 -0.04 2.34 2.37 2qqeA1 VAL 95 H -0.06 0.34 -0.21 -0.55 8.24 7.76 2qqeA1 VAL 95 HA -0.09 0.05 0.37 -0.75 4.13 3.71 2qqeA1 VAL 95 HB -0.12 0.04 0.06 -0.04 2.12 2.06 2qqeA1 VAL 95 HG13 -0.15 0.02 -0.16 -0.04 0.97 0.63 2qqeA1 VAL 95 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.77 2qqeA1 VAL 96 H -0.14 0.52 -0.31 -0.55 8.24 7.76 2qqeA1 VAL 96 HA -0.14 0.05 0.37 -0.75 4.13 3.65 2qqeA1 VAL 96 HB -0.17 0.10 0.07 -0.04 2.12 2.08 2qqeA1 VAL 96 HG13 -0.16 0.00 -0.21 -0.04 0.97 0.57 2qqeA1 VAL 96 HG23 -0.12 -0.00 -0.09 -0.04 0.95 0.70 2qqeA1 LYS 97 H -0.28 0.45 -0.09 -0.55 8.42 7.94 2qqeA1 LYS 97 HA -0.21 0.05 0.44 -0.75 4.32 3.85 2qqeA1 LYS 97 HB2 -0.45 0.11 0.15 -0.04 1.87 1.63 2qqeA1 LYS 97 HB3 -0.21 0.07 0.10 -0.04 1.79 1.71 2qqeA1 LYS 97 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.23 2qqeA1 LYS 97 HG3 -0.22 0.02 0.04 -0.04 1.46 1.27 2qqeA1 LYS 97 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.48 2qqeA1 LYS 97 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.52 2qqeA1 LYS 97 HE2 -0.12 0.03 -0.02 -0.04 2.99 2.83 2qqeA1 LYS 97 HE3 -0.48 0.03 -0.04 -0.04 2.99 2.46 2qqeA1 ASP 98 H -0.12 0.36 -0.41 -0.55 8.40 7.68 2qqeA1 ASP 98 HA -0.07 0.02 0.31 -0.75 4.63 4.14 2qqeA1 ASP 98 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.62 2qqeA1 ASP 98 HB3 -0.08 0.13 0.10 -0.04 2.70 2.81 2qqeA1 LEU 99 H -0.10 0.33 -0.21 -0.55 8.37 7.84 2qqeA1 LEU 99 HA -0.05 0.04 0.37 -0.75 4.35 3.95 2qqeA1 LEU 99 HB2 -0.10 0.11 0.09 -0.04 1.64 1.69 2qqeA1 LEU 99 HB3 -0.07 0.01 -0.08 -0.04 1.64 1.46 2qqeA1 LEU 99 HG -0.09 0.27 0.07 -0.04 1.64 1.85 2qqeA1 LEU 99 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.62 2qqeA1 LEU 99 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 2qqeA1 LEU 100 H -0.11 0.54 -0.13 -0.55 8.37 8.13 2qqeA1 LEU 100 HA -0.09 0.10 0.40 -0.75 4.35 4.01 2qqeA1 LEU 100 HB2 -0.11 0.11 0.17 -0.04 1.64 1.76 2qqeA1 LEU 100 HB3 -0.10 0.07 -0.01 -0.04 1.64 1.56 2qqeA1 LEU 100 HG -0.14 0.26 -0.05 -0.04 1.64 1.66 2qqeA1 LEU 100 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.59 2qqeA1 LEU 100 HD23 -0.15 0.05 -0.36 -0.04 0.89 0.39 2qqeA1 ASP 101 H -0.08 0.57 -0.09 -0.55 8.40 8.26 2qqeA1 ASP 101 HA -0.05 0.03 0.43 -0.75 4.63 4.29 2qqeA1 ASP 101 HB2 -0.05 0.11 0.11 -0.04 2.71 2.83 2qqeA1 ASP 101 HB3 -0.04 -0.07 0.05 -0.04 2.70 2.61 2qqeA1 ARG 102 H -0.05 0.28 -0.59 -0.55 8.46 7.55 2qqeA1 ARG 102 HA -0.02 0.05 0.64 -0.75 4.34 4.25 2qqeA1 ARG 102 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 2qqeA1 ARG 102 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 2qqeA1 ARG 102 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.52 2qqeA1 ARG 102 HG3 -0.03 0.26 0.02 -0.04 1.67 1.88 2qqeA1 ARG 102 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 2qqeA1 ARG 102 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.13 2qqeA1 GLY 103 H -0.04 0.37 -0.29 -0.55 8.43 7.93 2qqeA1 GLY 103 HA2 -0.02 -0.07 0.15 -0.51 4.01 3.56 2qqeA1 GLY 103 HA3 -0.01 0.09 0.41 -0.51 4.01 3.99 2qqeA1 ILE 104 H -0.04 0.53 -0.03 -0.55 8.25 8.16 2qqeA1 ILE 104 HA 0.00 0.20 0.62 -0.75 4.18 4.25 2qqeA1 ILE 104 HB -0.05 -0.12 -0.09 -0.04 1.89 1.59 2qqeA1 ILE 104 HG12 0.01 0.22 -0.17 -0.04 1.49 1.52 2qqeA1 ILE 104 HG13 -0.00 0.06 -0.31 -0.04 1.21 0.92 2qqeA1 ILE 104 HG23 -0.03 -0.01 -0.41 -0.04 0.93 0.44 2qqeA1 ILE 104 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.70 2qqeA1 ASP 105 H 0.00 0.48 0.25 -0.55 8.40 8.58 2qqeA1 ASP 105 HA -0.19 0.09 0.77 -0.75 4.63 4.54 2qqeA1 ASP 105 HB2 0.07 -0.00 0.19 -0.04 2.71 2.92 2qqeA1 ASP 105 HB3 -0.28 0.00 0.15 -0.04 2.70 2.54 2qqeA1 VAL 106 H -0.47 0.62 0.38 -0.55 8.24 8.23 2qqeA1 VAL 106 HA -0.31 0.26 1.05 -0.75 4.13 4.38 2qqeA1 VAL 106 HB -0.24 -0.08 0.07 -0.04 2.12 1.83 2qqeA1 VAL 106 HG13 -0.14 -0.03 -0.15 -0.04 0.97 0.62 2qqeA1 VAL 106 HG23 -0.16 0.05 -0.25 -0.04 0.95 0.55 2qqeA1 PHE 107 H -0.21 0.63 0.42 -0.55 8.34 8.63 2qqeA1 PHE 107 HA -0.21 0.26 0.98 -0.75 4.62 4.90 2qqeA1 PHE 107 HB2 -0.15 -0.06 0.13 -0.04 3.15 3.03 2qqeA1 PHE 107 HB3 -0.12 -0.01 0.06 -0.04 3.06 2.94 2qqeA1 PHE 107 HD2 -1.06 0.01 -0.11 -0.04 7.28 6.08 2qqeA1 PHE 107 HE2 -0.52 0.02 -0.11 -0.04 7.38 6.73 2qqeA1 PHE 107 HZ 0.22 0.03 -0.07 -0.04 7.32 7.46 2qqeA1 CYS 108 H 0.00 0.72 0.42 -0.55 8.50 9.09 2qqeA1 CYS 108 HA 0.08 0.22 1.09 -0.75 4.58 5.21 2qqeA1 CYS 108 HB2 -0.01 0.02 0.06 -0.04 2.97 2.99 2qqeA1 CYS 108 HB3 0.03 -0.06 -0.05 -0.04 2.97 2.84 2qqeA1 ALA 109 H 0.07 0.62 0.40 -0.55 8.40 8.95 2qqeA1 ALA 109 HA 0.04 0.39 0.99 -0.75 4.34 5.01 2qqeA1 ALA 109 HB3 0.06 -0.04 0.02 -0.04 1.41 1.41 2qqeA1 GLY 110 H -0.02 0.80 0.37 -0.55 8.43 9.03 2qqeA1 GLY 110 HA2 -0.16 -0.07 0.50 -0.51 4.01 3.77 2qqeA1 GLY 110 HA3 -0.12 -0.00 0.37 -0.51 4.01 3.74 2qqeA1 LEU 111 H -0.34 0.03 0.16 -0.55 8.37 7.68 2qqeA1 LEU 111 HA -0.09 0.28 0.84 -0.75 4.35 4.63 2qqeA1 LEU 111 HB2 -0.52 -0.06 0.10 -0.04 1.64 1.12 2qqeA1 LEU 111 HB3 -0.01 0.16 0.01 -0.04 1.64 1.76 2qqeA1 LEU 111 HG -0.28 -0.12 0.03 -0.04 1.64 1.23 2qqeA1 LEU 111 HD13 -0.27 0.02 0.02 -0.04 0.93 0.66 2qqeA1 LEU 111 HD23 -0.13 0.08 -0.02 -0.04 0.89 0.78 2qqeA1 ASP 112 H 0.02 0.17 0.22 -0.55 8.40 8.27 2qqeA1 ASP 112 HA 0.08 0.12 0.64 -0.75 4.63 4.71 2qqeA1 ASP 112 HB2 0.03 0.06 -0.02 -0.04 2.71 2.74 2qqeA1 ASP 112 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2qqeA1 LEU 113 H 0.11 0.10 0.09 -0.55 8.37 8.12 2qqeA1 LEU 113 HA 0.00 0.26 0.95 -0.75 4.35 4.81 2qqeA1 LEU 113 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 2qqeA1 LEU 113 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2qqeA1 LEU 113 HG 0.01 -0.21 -0.47 -0.04 1.64 0.93 2qqeA1 LEU 113 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 2qqeA1 LEU 113 HD23 -0.04 0.05 -0.25 -0.04 0.89 0.62 2qqeA1 THR 114 H -0.27 0.66 0.19 -0.55 8.28 8.31 2qqeA1 THR 114 HA 0.02 0.15 0.64 -0.75 4.39 4.45 2qqeA1 THR 114 HB -0.22 0.03 0.21 -0.04 4.32 4.31 2qqeA1 THR 114 HG23 -0.97 0.06 -0.06 -0.04 1.22 0.21 2qqeA1 HIS 115 H 0.21 0.24 0.18 -0.55 8.41 8.49 2qqeA1 HIS 115 HA 0.18 0.35 0.64 -0.75 4.63 5.04 2qqeA1 HIS 115 HB2 0.21 -0.11 0.12 -0.04 3.26 3.43 2qqeA1 HIS 115 HB3 0.33 -0.00 0.09 -0.04 3.20 3.57 2qqeA1 HIS 115 HD2 0.22 0.01 0.11 -0.04 6.97 7.26 2qqeA1 HIS 115 HE1 0.04 -0.00 -0.08 -0.04 7.75 7.66 2qqeA1 LYS 116 H -0.37 -0.02 -0.28 -0.55 8.42 7.19 2qqeA1 LYS 116 HA 0.07 0.25 0.73 -0.75 4.32 4.62 2qqeA1 LYS 116 HB2 -0.25 -0.09 0.06 -0.04 1.87 1.55 2qqeA1 LYS 116 HB3 -0.09 0.04 0.14 -0.04 1.79 1.84 2qqeA1 LYS 116 HG2 -0.03 0.05 0.03 -0.04 1.46 1.46 2qqeA1 LYS 116 HG3 -0.24 0.01 -0.13 -0.04 1.46 1.06 2qqeA1 LYS 116 HD2 -0.42 0.03 -0.09 -0.04 1.69 1.16 2qqeA1 LYS 116 HD3 -0.19 -0.07 0.00 -0.04 1.68 1.37 2qqeA1 LYS 116 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 2qqeA1 LYS 116 HE3 0.10 0.03 0.04 -0.04 2.99 3.12 2qqeA1 GLN 117 H -0.03 0.45 -0.44 -0.55 8.47 7.91 2qqeA1 GLN 117 HA -0.09 0.04 0.25 -0.75 4.36 3.81 2qqeA1 GLN 117 HB2 -0.13 0.26 0.04 -0.04 2.15 2.29 2qqeA1 GLN 117 HB3 -0.13 -0.04 0.23 -0.04 2.02 2.04 2qqeA1 GLN 117 HG2 -0.23 -0.05 0.01 -0.04 2.40 2.09 2qqeA1 GLN 117 HG3 -0.42 0.05 -0.17 -0.04 2.39 1.81 2qqeA1 GLN 117 HE21 -0.44 -0.03 -0.05 -0.04 6.97 6.41 2qqeA1 GLN 117 HE22 -1.23 0.05 -0.11 -0.04 7.69 6.37 2qqeA1 ASN 118 H -0.16 -0.10 -0.27 -0.55 8.53 7.46 2qqeA1 ASN 118 HA -0.10 0.24 0.77 -0.75 4.76 4.91 2qqeA1 ASN 118 HB2 -0.21 -0.16 0.05 -0.04 2.88 2.52 2qqeA1 ASN 118 HB3 -0.15 0.13 0.04 -0.04 2.79 2.77 2qqeA1 ASN 118 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.91 2qqeA1 ASN 118 HD22 -0.08 0.06 0.06 -0.04 7.74 7.75 2qqeA1 PRO 119 HA -0.04 0.22 0.76 -0.51 4.44 4.86 2qqeA1 PRO 119 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 2qqeA1 PRO 119 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2qqeA1 PRO 119 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.96 2qqeA1 PRO 119 HG3 -0.04 0.07 0.06 -0.04 2.03 2.07 2qqeA1 PRO 119 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 2qqeA1 PRO 119 HD3 -0.06 0.20 0.19 -0.04 3.65 3.94 2qqeA1 PHE 120 H 0.16 0.54 0.18 -0.55 8.34 8.67 2qqeA1 PHE 120 HA 0.00 0.12 0.79 -0.75 4.62 4.78 2qqeA1 PHE 120 HB2 -0.02 0.18 0.11 -0.04 3.15 3.37 2qqeA1 PHE 120 HB3 -0.00 -0.15 0.04 -0.04 3.06 2.91 2qqeA1 PHE 120 HD2 0.00 0.03 -0.31 -0.04 7.28 6.96 2qqeA1 PHE 120 HE2 0.04 0.09 -0.18 -0.04 7.38 7.29 2qqeA1 PHE 120 HZ 0.05 0.07 -0.00 -0.04 7.32 7.40 2qqeA1 GLU 121 H 0.14 0.23 0.14 -0.55 8.60 8.56 2qqeA1 GLU 121 HA 0.03 0.11 0.03 -0.75 4.29 3.70 2qqeA1 GLU 121 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 2qqeA1 GLU 121 HB3 0.06 0.01 0.17 -0.04 1.99 2.19 2qqeA1 GLU 121 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.11 2qqeA1 GLU 121 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 2qqeA1 THR 122 H 0.14 0.15 -0.12 -0.55 8.28 7.90 2qqeA1 THR 122 HA 0.07 0.04 0.28 -0.75 4.39 4.03 2qqeA1 THR 122 HB 0.11 0.05 0.02 -0.04 4.32 4.45 2qqeA1 THR 122 HG23 0.13 -0.03 -0.17 -0.04 1.22 1.11 2qqeA1 THR 123 H 0.09 0.06 -0.30 -0.55 8.28 7.59 2qqeA1 THR 123 HA 0.04 0.04 0.33 -0.75 4.39 4.04 2qqeA1 THR 123 HB 0.10 0.15 0.07 -0.04 4.32 4.59 2qqeA1 THR 123 HG23 0.02 -0.01 -0.31 -0.04 1.22 0.88 2qqeA1 ALA 124 H 0.06 0.55 -0.17 -0.55 8.40 8.30 2qqeA1 ALA 124 HA 0.02 0.04 0.47 -0.75 4.34 4.12 2qqeA1 ALA 124 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2qqeA1 LEU 125 H 0.01 0.46 -0.18 -0.55 8.37 8.12 2qqeA1 LEU 125 HA -0.11 0.05 0.43 -0.75 4.35 3.97 2qqeA1 LEU 125 HB2 0.04 0.08 0.15 -0.04 1.64 1.86 2qqeA1 LEU 125 HB3 -0.29 -0.04 0.02 -0.04 1.64 1.29 2qqeA1 LEU 125 HG -0.06 0.33 0.12 -0.04 1.64 1.98 2qqeA1 LEU 125 HD13 -0.15 -0.04 0.03 -0.04 0.93 0.73 2qqeA1 LEU 125 HD23 -0.27 -0.01 -0.01 -0.04 0.89 0.56 2qqeA1 LEU 126 H 0.09 0.41 -0.20 -0.55 8.37 8.12 2qqeA1 LEU 126 HA 0.15 0.05 0.41 -0.75 4.35 4.21 2qqeA1 LEU 126 HB2 0.05 0.07 0.04 -0.04 1.64 1.75 2qqeA1 LEU 126 HB3 0.02 -0.02 -0.11 -0.04 1.64 1.49 2qqeA1 LEU 126 HG 0.11 0.09 -0.02 -0.04 1.64 1.78 2qqeA1 LEU 126 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.72 2qqeA1 LEU 126 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 2qqeA1 LEU 127 H 0.04 0.59 -0.13 -0.55 8.37 8.32 2qqeA1 LEU 127 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 2qqeA1 LEU 127 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 2qqeA1 LEU 127 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 2qqeA1 LEU 127 HG 0.02 0.14 -0.03 -0.04 1.64 1.73 2qqeA1 LEU 127 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2qqeA1 LEU 127 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2qqeA1 SER 128 H 0.05 0.33 -0.41 -0.55 8.46 7.88 2qqeA1 SER 128 HA 0.03 0.06 0.36 -0.75 4.49 4.18 2qqeA1 SER 128 HB2 0.03 -0.05 0.09 -0.04 3.95 3.97 2qqeA1 SER 128 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2qqeA1 LEU 129 H 0.12 0.21 -0.34 -0.55 8.37 7.81 2qqeA1 LEU 129 HA 0.05 0.05 0.39 -0.75 4.35 4.10 2qqeA1 LEU 129 HB2 0.20 -0.03 0.06 -0.04 1.64 1.84 2qqeA1 LEU 129 HB3 0.02 0.04 0.09 -0.04 1.64 1.74 2qqeA1 LEU 129 HG -0.13 -0.01 -0.07 -0.04 1.64 1.39 2qqeA1 LEU 129 HD13 -0.16 0.00 0.02 -0.04 0.93 0.75 2qqeA1 LEU 129 HD23 -0.45 -0.04 -0.06 -0.04 0.89 0.31 2qqeA1 ALA 130 H 0.01 0.24 -0.35 -0.55 8.40 7.76 2qqeA1 ALA 130 HA -0.07 -0.10 0.15 -0.75 4.34 3.57 2qqeA1 ALA 130 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.34 2qqeA1 ASP 131 H -0.09 0.37 0.40 -0.55 8.40 8.53 2qqeA1 ASP 131 HA -0.04 0.16 0.83 -0.75 4.63 4.83 2qqeA1 ASP 131 HB2 -0.09 -0.03 0.17 -0.04 2.71 2.72 2qqeA1 ASP 131 HB3 -0.05 -0.01 0.12 -0.04 2.70 2.72 2qqeA1 THR 132 H -0.07 0.38 0.29 -0.55 8.28 8.33 2qqeA1 THR 132 HA -0.01 0.19 0.80 -0.75 4.39 4.62 2qqeA1 THR 132 HB -0.04 -0.08 0.06 -0.04 4.32 4.21 2qqeA1 THR 132 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 2qqeA1 VAL 133 H 0.01 0.26 0.16 -0.55 8.24 8.12 2qqeA1 VAL 133 HA 0.00 0.23 1.08 -0.75 4.13 4.69 2qqeA1 VAL 133 HB 0.01 -0.01 0.07 -0.04 2.12 2.14 2qqeA1 VAL 133 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 2qqeA1 VAL 133 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 2qqeA1 ILE 134 H 0.04 0.90 0.39 -0.55 8.25 9.03 2qqeA1 ILE 134 HA 0.06 0.13 0.89 -0.75 4.18 4.51 2qqeA1 ILE 134 HB 0.11 -0.06 0.19 -0.04 1.89 2.09 2qqeA1 ILE 134 HG12 0.12 0.05 -0.09 -0.04 1.49 1.53 2qqeA1 ILE 134 HG13 0.09 -0.07 -0.41 -0.04 1.21 0.78 2qqeA1 ILE 134 HG23 0.11 -0.00 -0.10 -0.04 0.93 0.90 2qqeA1 ILE 134 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.99 2qqeA1 LYS 135 H 0.03 0.20 0.12 -0.55 8.42 8.22 2qqeA1 LYS 135 HA 0.02 0.19 0.91 -0.75 4.32 4.69 2qqeA1 LYS 135 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 2qqeA1 LYS 135 HB3 0.00 0.02 0.00 -0.04 1.79 1.78 2qqeA1 LYS 135 HG2 0.01 -0.03 -0.20 -0.04 1.46 1.20 2qqeA1 LYS 135 HG3 0.01 0.01 -0.04 -0.04 1.46 1.39 2qqeA1 LYS 135 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 2qqeA1 LYS 135 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.53 2qqeA1 LYS 135 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 2qqeA1 LYS 135 HE3 0.00 0.03 -0.07 -0.04 2.99 2.92 2qqeA1 LYS 136 H 0.03 0.76 0.48 -0.55 8.42 9.13 2qqeA1 LYS 136 HA 0.05 0.14 0.95 -0.75 4.32 4.70 2qqeA1 LYS 136 HB2 0.04 -0.11 -0.01 -0.04 1.87 1.75 2qqeA1 LYS 136 HB3 0.07 0.21 0.06 -0.04 1.79 2.09 2qqeA1 LYS 136 HG2 0.06 -0.01 -0.26 -0.04 1.46 1.22 2qqeA1 LYS 136 HG3 0.06 -0.13 -0.14 -0.04 1.46 1.21 2qqeA1 LYS 136 HD2 0.08 0.05 -0.05 -0.04 1.69 1.73 2qqeA1 LYS 136 HD3 0.09 -0.05 -0.10 -0.04 1.68 1.57 2qqeA1 LYS 136 HE2 0.07 -0.08 -0.04 -0.04 2.99 2.90 2qqeA1 LYS 136 HE3 0.07 0.27 -0.03 -0.04 2.99 3.26 2qqeA1 LYS 137 H 0.05 0.14 0.16 -0.55 8.42 8.22 2qqeA1 LYS 137 HA 0.00 0.27 0.98 -0.75 4.32 4.82 2qqeA1 LYS 137 HB2 -0.34 -0.02 0.01 -0.04 1.87 1.48 2qqeA1 LYS 137 HB3 -0.19 -0.02 -0.08 -0.04 1.79 1.45 2qqeA1 LYS 137 HG2 -0.09 0.04 -0.19 -0.04 1.46 1.17 2qqeA1 LYS 137 HG3 -0.12 -0.01 -0.21 -0.04 1.46 1.08 2qqeA1 LYS 137 HD2 -0.27 -0.10 -0.12 -0.04 1.69 1.16 2qqeA1 LYS 137 HD3 -0.18 -0.02 -0.07 -0.04 1.68 1.38 2qqeA1 LYS 137 HE2 -0.34 -0.01 -0.02 -0.04 2.99 2.58 2qqeA1 LYS 137 HE3 -0.99 -0.04 -0.07 -0.04 2.99 1.85 2qqeA1 ALA 138 H 0.07 0.54 0.22 -0.55 8.40 8.69 2qqeA1 ALA 138 HA 0.18 0.23 0.82 -0.75 4.34 4.81 2qqeA1 ALA 138 HB3 0.15 -0.02 -0.18 -0.04 1.41 1.31 2qqeA1 VAL 139 H 0.16 0.21 0.13 -0.55 8.24 8.18 2qqeA1 VAL 139 HA 0.17 0.13 0.73 -0.75 4.13 4.41 2qqeA1 VAL 139 HB 0.09 -0.02 0.11 -0.04 2.12 2.26 2qqeA1 VAL 139 HG13 0.05 0.02 -0.27 -0.04 0.97 0.73 2qqeA1 VAL 139 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2qqeA1 CYS 140 H 0.10 0.65 0.19 -0.55 8.50 8.89 2qqeA1 CYS 140 HA 0.12 0.11 0.34 -0.75 4.58 4.40 2qqeA1 CYS 140 HB2 0.08 0.03 0.06 -0.04 2.97 3.10 2qqeA1 CYS 140 HB3 0.07 -0.13 0.19 -0.04 2.97 3.06 2qqeA1 HIS 141 H 0.20 0.57 0.44 -0.55 8.41 9.07 2qqeA1 HIS 141 HA 0.04 0.11 0.13 -0.75 4.63 4.15 2qqeA1 HIS 141 HB2 0.08 0.00 0.23 -0.04 3.26 3.54 2qqeA1 HIS 141 HB3 0.06 -0.06 0.12 -0.04 3.20 3.28 2qqeA1 HIS 141 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.95 2qqeA1 HIS 141 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 2qqeA1 ARG 142 H 0.12 -0.09 -0.03 -0.55 8.46 7.91 2qqeA1 ARG 142 HA -0.01 0.21 0.61 -0.75 4.34 4.40 2qqeA1 ARG 142 HB2 0.09 0.05 0.06 -0.04 1.90 2.06 2qqeA1 ARG 142 HB3 0.06 -0.22 0.11 -0.04 1.80 1.72 2qqeA1 ARG 142 HG2 0.03 0.01 -0.23 -0.04 1.67 1.44 2qqeA1 ARG 142 HG3 0.03 0.08 -0.01 -0.04 1.67 1.73 2qqeA1 ARG 142 HD2 0.04 0.06 -0.03 -0.04 3.22 3.26 2qqeA1 ARG 142 HD3 0.04 -0.14 -0.00 -0.04 3.22 3.08 2qqeA1 CYS 143 H 0.04 -0.13 -0.04 -0.55 8.50 7.82 2qqeA1 CYS 143 HA 0.01 0.31 0.76 -0.75 4.58 4.91 2qqeA1 CYS 143 HB2 0.02 0.09 0.09 -0.04 2.97 3.14 2qqeA1 CYS 143 HB3 0.03 -0.00 0.03 -0.04 2.97 2.99 2qqeA1 GLY 144 H 0.03 0.27 -0.11 -0.55 8.43 8.07 2qqeA1 GLY 144 HA2 0.02 0.16 0.26 -0.51 4.01 3.94 2qqeA1 GLY 144 HA3 0.01 0.12 0.28 -0.51 4.01 3.91 2qqeA1 GLU 145 H 0.05 -0.07 -0.25 -0.55 8.60 7.78 2qqeA1 GLU 145 HA 0.07 0.25 0.78 -0.75 4.29 4.63 2qqeA1 GLU 145 HB2 0.05 -0.14 -0.03 -0.04 2.09 1.93 2qqeA1 GLU 145 HB3 0.06 0.06 -0.02 -0.04 1.99 2.04 2qqeA1 GLU 145 HG2 0.03 0.02 -0.11 -0.04 2.34 2.25 2qqeA1 GLU 145 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2qqeA1 TYR 146 H 0.18 0.23 0.09 -0.55 8.29 8.24 2qqeA1 TYR 146 HA 0.03 0.11 0.60 -0.75 4.56 4.55 2qqeA1 TYR 146 HB2 0.02 0.03 0.10 -0.04 3.06 3.17 2qqeA1 TYR 146 HB3 0.02 0.01 0.22 -0.04 2.98 3.19 2qqeA1 TYR 146 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 2qqeA1 TYR 146 HE2 0.02 0.08 -0.08 -0.04 6.85 6.83 2qqeA1 ASN 147 H 0.07 0.21 0.08 -0.55 8.53 8.34 2qqeA1 ASN 147 HA -0.15 0.22 0.65 -0.75 4.76 4.73 2qqeA1 ASN 147 HB2 -0.03 0.01 0.12 -0.04 2.88 2.94 2qqeA1 ASN 147 HB3 -0.01 0.10 -0.39 -0.04 2.79 2.44 2qqeA1 ASN 147 HD21 0.03 -0.09 -0.04 -0.04 7.03 6.89 2qqeA1 ASN 147 HD22 0.01 0.08 -0.01 -0.04 7.74 7.79 2qqeA1 ALA 148 H 0.05 0.57 0.19 -0.55 8.40 8.67 2qqeA1 ALA 148 HA 0.05 -0.07 0.17 -0.75 4.34 3.74 2qqeA1 ALA 148 HB3 0.10 -0.02 -0.41 -0.04 1.41 1.04 2qqeA1 THR 149 H 0.04 0.24 0.38 -0.55 8.28 8.39 2qqeA1 THR 149 HA 0.01 0.21 0.75 -0.75 4.39 4.60 2qqeA1 THR 149 HB -0.01 0.02 0.10 -0.04 4.32 4.38 2qqeA1 THR 149 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.01 2qqeA1 LEU 150 H 0.06 0.33 0.32 -0.55 8.37 8.54 2qqeA1 LEU 150 HA 0.04 0.18 0.92 -0.75 4.35 4.74 2qqeA1 LEU 150 HB2 0.17 -0.03 -0.07 -0.04 1.64 1.67 2qqeA1 LEU 150 HB3 0.07 0.13 0.02 -0.04 1.64 1.81 2qqeA1 LEU 150 HG -0.01 -0.19 -0.20 -0.04 1.64 1.20 2qqeA1 LEU 150 HD13 -0.26 0.01 -0.10 -0.04 0.93 0.54 2qqeA1 LEU 150 HD23 -0.08 0.09 -0.15 -0.04 0.89 0.70 2qqeA1 THR 151 H 0.12 0.27 0.16 -0.55 8.28 8.29 2qqeA1 THR 151 HA 0.12 0.22 1.04 -0.75 4.39 5.02 2qqeA1 THR 151 HB 0.10 0.05 0.08 -0.04 4.32 4.51 2qqeA1 THR 151 HG23 0.04 0.02 -0.14 -0.04 1.22 1.11 2qqeA1 LEU 152 H 0.16 0.77 0.34 -0.55 8.37 9.09 2qqeA1 LEU 152 HA 0.16 0.27 1.07 -0.75 4.35 5.09 2qqeA1 LEU 152 HB2 -0.03 -0.09 -0.06 -0.04 1.64 1.42 2qqeA1 LEU 152 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 2qqeA1 LEU 152 HG -0.10 0.22 -0.20 -0.04 1.64 1.52 2qqeA1 LEU 152 HD13 -0.56 0.01 0.01 -0.04 0.93 0.35 2qqeA1 LEU 152 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.59 2qqeA1 LYS 153 H 0.09 0.20 0.18 -0.55 8.42 8.34 2qqeA1 LYS 153 HA -0.17 0.21 1.08 -0.75 4.32 4.69 2qqeA1 LYS 153 HB2 -0.39 -0.13 0.12 -0.04 1.87 1.43 2qqeA1 LYS 153 HB3 -0.33 0.02 0.10 -0.04 1.79 1.54 2qqeA1 LYS 153 HG2 -0.43 -0.13 0.19 -0.04 1.46 1.06 2qqeA1 LYS 153 HG3 -0.98 -0.06 0.12 -0.04 1.46 0.49 2qqeA1 LYS 153 HD2 -0.44 -0.02 0.06 -0.04 1.69 1.25 2qqeA1 LYS 153 HD3 -0.34 0.23 0.26 -0.04 1.68 1.79 2qqeA1 LYS 153 HE2 -0.45 -0.13 0.03 -0.04 2.99 2.39 2qqeA1 LYS 153 HE3 -0.97 -0.06 0.04 -0.04 2.99 1.95 2qqeA1 VAL 154 H -0.22 0.60 0.26 -0.55 8.24 8.33 2qqeA1 VAL 154 HA -0.09 0.22 0.91 -0.75 4.13 4.42 2qqeA1 VAL 154 HB -0.07 -0.01 0.04 -0.04 2.12 2.04 2qqeA1 VAL 154 HG13 -0.06 -0.01 -0.31 -0.04 0.97 0.54 2qqeA1 VAL 154 HG23 -0.09 0.02 -0.36 -0.04 0.95 0.48 2qqeA1 ALA 155 H -0.21 0.29 0.12 -0.55 8.40 8.05 2qqeA1 ALA 155 HA -0.09 0.14 0.40 -0.75 4.34 4.04 2qqeA1 ALA 155 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 2qqeA1 GLY 157 HA2 -0.02 -0.11 0.30 -0.51 4.01 3.68 2qqeA1 GLY 157 HA3 -0.04 -0.02 0.18 -0.51 4.01 3.62 2qqeA1 GLU 158 H 0.02 0.10 0.08 -0.55 8.60 8.25 2qqeA1 GLU 158 HA 0.13 0.26 0.79 -0.75 4.29 4.72 2qqeA1 GLU 158 HB2 0.06 -0.04 0.10 -0.04 2.09 2.16 2qqeA1 GLU 158 HB3 0.11 -0.01 0.15 -0.04 1.99 2.21 2qqeA1 GLU 158 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 2qqeA1 GLU 158 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 2qqeA1 GLU 159 H 0.05 0.05 -0.47 -0.55 8.60 7.69 2qqeA1 GLU 159 HA 0.09 0.03 0.59 -0.75 4.29 4.24 2qqeA1 GLU 160 H 0.10 0.08 0.16 -0.55 8.60 8.39 2qqeA1 GLU 160 HA 0.28 0.11 0.44 -0.75 4.29 4.37 2qqeA1 ILE 161 H 0.12 0.07 0.03 -0.55 8.25 7.92 2qqeA1 ILE 161 HA 0.27 0.14 0.88 -0.75 4.18 4.72 2qqeA1 ASP 162 H 0.21 0.16 -0.11 -0.55 8.40 8.12 2qqeA1 ASP 162 HA 0.06 0.01 0.60 -0.75 4.63 4.55 2qqeA1 VAL 163 H 0.05 0.10 0.09 -0.55 8.24 7.93 2qqeA1 VAL 163 HA 0.19 0.02 0.38 -0.75 4.13 3.96 2qqeA1 VAL 163 HB 0.08 0.00 0.04 -0.04 2.12 2.20 2qqeA1 VAL 163 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 2qqeA1 VAL 163 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 2qqeA1 GLY 164 H 0.17 0.20 0.24 -0.55 8.43 8.50 2qqeA1 GLY 164 HA2 0.12 -0.01 0.24 -0.51 4.01 3.85 2qqeA1 GLY 164 HA3 0.20 0.19 0.59 -0.51 4.01 4.48 2qqeA1 GLY 165 H 0.13 0.09 0.07 -0.55 8.43 8.18 2qqeA1 GLY 165 HA2 0.25 0.23 0.82 -0.51 4.01 4.79 2qqeA1 GLY 165 HA3 0.14 -0.02 0.46 -0.51 4.01 4.08 2qqeA1 GLN 166 H 0.07 0.16 0.20 -0.55 8.47 8.36 2qqeA1 GLN 166 HA 0.03 0.24 0.42 -0.75 4.36 4.30 2qqeA1 GLU 167 H 0.03 -0.03 -0.13 -0.55 8.60 7.93 2qqeA1 GLU 167 HA -0.02 0.13 0.44 -0.75 4.29 4.10 2qqeA1 GLU 167 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 2qqeA1 GLU 167 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 2qqeA1 GLU 167 HG2 -0.01 0.11 -0.28 -0.04 2.34 2.13 2qqeA1 GLU 167 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 2qqeA1 LYS 168 H 0.04 0.30 -0.40 -0.55 8.42 7.81 2qqeA1 LYS 168 HA -0.17 0.14 0.90 -0.75 4.32 4.44 2qqeA1 LYS 168 HB2 -0.11 -0.04 -0.15 -0.04 1.87 1.53 2qqeA1 LYS 168 HB3 -0.07 -0.05 -0.01 -0.04 1.79 1.62 2qqeA1 LYS 168 HG2 -1.27 -0.04 -0.14 -0.04 1.46 -0.03 2qqeA1 LYS 168 HG3 -0.41 0.20 0.15 -0.04 1.46 1.36 2qqeA1 LYS 168 HD2 -0.00 0.02 -0.17 -0.04 1.69 1.49 2qqeA1 LYS 168 HD3 -0.22 0.03 -0.09 -0.04 1.68 1.37 2qqeA1 LYS 168 HE2 -0.04 -0.12 -0.01 -0.04 2.99 2.78 2qqeA1 LYS 168 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 2qqeA1 TYR 169 H 0.15 0.35 0.19 -0.55 8.29 8.44 2qqeA1 TYR 169 HA 0.01 0.30 1.14 -0.75 4.56 5.25 2qqeA1 TYR 169 HB2 0.10 -0.05 -0.06 -0.04 3.06 3.00 2qqeA1 TYR 169 HB3 0.02 -0.05 -0.12 -0.04 2.98 2.79 2qqeA1 TYR 169 HD2 0.04 -0.03 -0.24 -0.04 7.15 6.88 2qqeA1 TYR 169 HE2 0.03 0.03 -0.12 -0.04 6.85 6.75 2qqeA1 ILE 170 H 0.16 0.81 0.37 -0.55 8.25 9.04 2qqeA1 ILE 170 HA 0.21 0.08 0.79 -0.75 4.18 4.51 2qqeA1 ILE 170 HB -0.06 0.07 -0.08 -0.04 1.89 1.78 2qqeA1 ILE 170 HG12 -1.11 -0.03 -0.02 -0.04 1.49 0.29 2qqeA1 ILE 170 HG13 -0.51 -0.01 0.11 -0.04 1.21 0.75 2qqeA1 ILE 170 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2qqeA1 ILE 170 HD13 -0.30 0.03 -0.17 -0.04 0.88 0.40 2qqeA1 ALA 171 H 0.31 0.18 0.19 -0.55 8.40 8.55 2qqeA1 ALA 171 HA 0.14 0.24 1.06 -0.75 4.34 5.02 2qqeA1 ALA 171 HB3 0.20 0.04 0.01 -0.04 1.41 1.62 2qqeA1 VAL 172 H 0.14 0.76 0.31 -0.55 8.24 8.90 2qqeA1 VAL 172 HA 0.13 -0.07 0.84 -0.75 4.13 4.28 2qqeA1 VAL 172 HB 0.13 -0.08 0.05 -0.04 2.12 2.19 2qqeA1 VAL 172 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.76 2qqeA1 VAL 172 HG23 0.22 0.03 -0.22 -0.04 0.95 0.94 2qqeA1 CYS 173 H 0.09 0.04 0.17 -0.55 8.50 8.25 2qqeA1 CYS 173 HA 0.05 0.17 0.92 -0.75 4.58 4.97 2qqeA1 CYS 173 HB2 0.03 0.12 0.19 -0.04 2.97 3.27 2qqeA1 CYS 173 HB3 0.05 0.05 -0.05 -0.04 2.97 2.97 2qqeA1 ARG 174 H 0.03 0.26 0.19 -0.55 8.46 8.38 2qqeA1 ARG 174 HA 0.03 0.12 0.41 -0.75 4.34 4.14 2qqeA1 ARG 174 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 2qqeA1 ARG 174 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 2qqeA1 ARG 174 HG2 0.00 0.02 -0.15 -0.04 1.67 1.50 2qqeA1 ARG 174 HG3 -0.05 0.01 0.05 -0.04 1.67 1.64 2qqeA1 ARG 174 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 2qqeA1 ARG 174 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.18 2qqeA1 ASP 175 H 0.04 0.07 -0.11 -0.55 8.40 7.86 2qqeA1 ASP 175 HA 0.05 0.16 0.41 -0.75 4.63 4.50 2qqeA1 ASP 175 HB2 0.04 -0.09 0.07 -0.04 2.71 2.69 2qqeA1 ASP 175 HB3 0.04 0.09 -0.07 -0.04 2.70 2.71 2qqeA1 CYS 176 H 0.07 -0.03 -0.20 -0.55 8.50 7.79 2qqeA1 CYS 176 HA 0.06 0.16 0.53 -0.75 4.58 4.56 2qqeA1 CYS 176 HB2 0.09 -0.11 0.12 -0.04 2.97 3.03 2qqeA1 CYS 176 HB3 0.07 0.08 0.05 -0.04 2.97 3.12 2qqeA1 TYR 177 H 0.19 0.52 -0.18 -0.55 8.29 8.26 2qqeA1 TYR 177 HA 0.04 0.02 0.35 -0.75 4.56 4.22 2qqeA1 TYR 177 HB2 0.04 -0.03 -0.02 -0.04 3.06 3.00 2qqeA1 TYR 177 HB3 0.03 0.11 0.13 -0.04 2.98 3.20 2qqeA1 TYR 177 HD2 0.04 -0.05 -0.34 -0.04 7.15 6.76 2qqeA1 TYR 177 HE2 0.04 0.13 -0.03 -0.04 6.85 6.95 2qqeA1 ASN 178 H 0.22 0.49 -0.10 -0.55 8.53 8.59 2qqeA1 ASN 178 HA 0.19 0.07 0.42 -0.75 4.76 4.69 2qqeA1 ASN 178 HB2 0.08 0.04 0.08 -0.04 2.88 3.04 2qqeA1 ASN 178 HB3 0.08 0.01 0.07 -0.04 2.79 2.91 2qqeA1 ASN 178 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 2qqeA1 ASN 178 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 2qqeA1 THR 179 H 0.07 0.27 -0.38 -0.55 8.28 7.69 2qqeA1 THR 179 HA 0.03 0.07 0.59 -0.75 4.39 4.32 2qqeA1 THR 179 HB 0.03 0.03 0.16 -0.04 4.32 4.50 2qqeA1 THR 179 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 2qqeA1 LEU 180 H 0.01 0.51 -0.05 -0.55 8.37 8.29 2qqeA1 LEU 180 HA -0.01 0.06 0.47 -0.75 4.35 4.11 2qqeA1 LEU 180 HB2 -0.08 0.05 0.07 -0.04 1.64 1.64 2qqeA1 LEU 180 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.56 2qqeA1 LEU 180 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2qqeA1 LEU 180 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.77 2qqeA1 LEU 180 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2qqeA1 LYS 181 H -0.04 0.44 -0.20 -0.55 8.42 8.07 2qqeA1 LYS 181 HA -0.05 0.13 0.56 -0.75 4.32 4.21 2qqeA1 LYS 181 HB2 0.06 0.00 0.06 -0.04 1.87 1.95 2qqeA1 LYS 181 HB3 0.04 -0.05 0.03 -0.04 1.79 1.78 2qqeA1 LYS 181 HG2 -0.41 0.03 -0.07 -0.04 1.46 0.98 2qqeA1 LYS 181 HG3 0.04 -0.08 -0.08 -0.04 1.46 1.30 2qqeA1 LYS 181 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2qqeA1 LYS 181 HD3 -0.08 0.06 0.01 -0.04 1.68 1.63 2qqeA1 LYS 181 HE2 -0.18 0.01 0.00 -0.04 2.99 2.78 2qqeA1 LYS 181 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.89