============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 7 0.900 19.737 65.285 -4.794 -99.200 -91.000 HIS 21 0.900 10.596 59.423 21.314 -99.200 -91.000 TYR 26 0.840 5.196 52.059 9.209 -99.200 -91.000 TYR 42 0.840 12.976 39.844 15.222 -99.200 -91.000 TYR 47 0.840 14.184 52.645 13.969 -99.200 -91.000 TYR 51 0.840 16.652 54.808 8.838 -99.200 -91.000 PHE 53 1.000 13.584 57.245 0.555 -99.200 -91.000 PHE 75 1.000 9.940 66.080 11.769 -99.200 -91.000 HIS 113 0.900 17.967 70.030 19.116 -99.200 -91.000 TYR 115 0.840 21.843 73.666 20.257 -99.200 -91.000 HIS 125 0.900 21.743 60.600 27.435 -99.200 -91.000 HIS 132 0.900 22.871 50.465 23.928 -99.200 -91.000 PHE 133 1.000 17.441 51.877 17.380 -99.200 -91.000 PHE 134 1.000 21.106 53.239 13.696 -99.200 -91.000 TYR 137 0.840 18.889 48.420 14.173 -99.200 -91.000 TRP 145 1.040 26.616 40.335 11.386 -99.200 -91.000 TRP6 145 1.020 28.458 41.708 10.799 -99.200 -91.000 PHE 151 1.000 27.397 59.328 15.699 -99.200 -91.000 TYR 168 0.840 18.650 58.220 -9.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bqyA1 GLU 4 HA -0.00 -0.04 0.16 -0.75 4.29 3.66 2bqyA1 GLU 4 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 2bqyA1 GLU 4 HB3 0.01 -0.24 0.13 -0.04 1.99 1.85 2bqyA1 GLU 4 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.15 2bqyA1 GLU 4 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2bqyA1 LYS 5 H 0.02 0.12 0.03 -0.55 8.42 8.04 2bqyA1 LYS 5 HA -0.01 -0.08 0.30 -0.75 4.32 3.78 2bqyA1 LYS 5 HB2 0.05 0.07 0.18 -0.04 1.87 2.13 2bqyA1 LYS 5 HB3 0.03 -0.08 0.04 -0.04 1.79 1.75 2bqyA1 LYS 5 HG2 0.03 -0.04 0.00 -0.04 1.46 1.40 2bqyA1 LYS 5 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2bqyA1 LYS 5 HD2 0.17 -0.02 -0.03 -0.04 1.69 1.77 2bqyA1 LYS 5 HD3 0.08 0.08 0.03 -0.04 1.68 1.83 2bqyA1 LYS 5 HE2 0.17 -0.07 0.02 -0.04 2.99 3.06 2bqyA1 LYS 5 HE3 0.09 0.06 0.06 -0.04 2.99 3.17 2bqyA1 LEU 6 H -0.02 0.18 0.09 -0.55 8.37 8.07 2bqyA1 LEU 6 HA -0.00 0.01 0.49 -0.75 4.35 4.09 2bqyA1 LEU 6 HB2 -0.00 0.10 0.09 -0.04 1.64 1.78 2bqyA1 LEU 6 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 2bqyA1 LEU 6 HG 0.02 0.06 0.13 -0.04 1.64 1.80 2bqyA1 LEU 6 HD13 0.01 -0.03 -0.51 -0.04 0.93 0.36 2bqyA1 LEU 6 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 2bqyA1 GLU 7 H -0.05 -0.03 0.10 -0.55 8.60 8.08 2bqyA1 GLU 7 HA -0.04 0.14 0.52 -0.75 4.29 4.16 2bqyA1 GLU 7 HB2 -0.05 0.02 0.03 -0.04 2.09 2.04 2bqyA1 GLU 7 HB3 -0.04 0.14 -0.33 -0.04 1.99 1.72 2bqyA1 GLU 7 HG2 -0.08 -0.18 -0.02 -0.04 2.34 2.02 2bqyA1 GLU 7 HG3 -0.08 -0.00 -0.21 -0.04 2.34 2.01 2bqyA1 VAL 8 H -0.09 -0.05 0.09 -0.55 8.24 7.64 2bqyA1 VAL 8 HA -0.17 -0.07 0.38 -0.75 4.13 3.52 2bqyA1 VAL 8 HB -0.22 0.03 -0.07 -0.04 2.12 1.82 2bqyA1 VAL 8 HG13 -0.74 0.02 -0.24 -0.04 0.97 -0.03 2bqyA1 VAL 8 HG23 -0.11 -0.05 -0.06 -0.04 0.95 0.70 2bqyA1 SER 9 H -0.19 0.17 0.22 -0.55 8.46 8.12 2bqyA1 SER 9 HA -0.10 0.16 0.84 -0.75 4.49 4.64 2bqyA1 SER 9 HB2 -0.07 0.06 0.05 -0.04 3.95 3.95 2bqyA1 SER 9 HB3 -0.08 -0.06 0.21 -0.04 3.93 3.96 2bqyA1 HIS 10 H 0.02 0.15 0.09 -0.55 8.41 8.13 2bqyA1 HIS 10 HA -0.02 0.27 1.03 -0.75 4.63 5.16 2bqyA1 HIS 10 HB2 -0.01 0.01 0.01 -0.04 3.26 3.24 2bqyA1 HIS 10 HB3 -0.01 -0.03 0.11 -0.04 3.20 3.23 2bqyA1 HIS 10 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.84 2bqyA1 HIS 10 HE1 -0.02 0.11 0.04 -0.04 7.75 7.83 2bqyA1 ASP 11 H 0.03 0.14 -0.15 -0.55 8.40 7.87 2bqyA1 ASP 11 HA 0.03 0.12 0.52 -0.75 4.63 4.55 2bqyA1 ASP 11 HB2 0.01 0.09 0.07 -0.04 2.71 2.84 2bqyA1 ASP 11 HB3 0.00 0.02 0.00 -0.04 2.70 2.68 2bqyA1 ALA 12 H 0.01 0.20 0.20 -0.55 8.40 8.27 2bqyA1 ALA 12 HA 0.01 0.12 0.34 -0.75 4.34 4.05 2bqyA1 ALA 12 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2bqyA1 ASP 13 H 0.00 -0.03 -0.59 -0.55 8.40 7.24 2bqyA1 ASP 13 HA -0.01 0.17 1.02 -0.75 4.63 5.05 2bqyA1 ASP 13 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.63 2bqyA1 ASP 13 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 2bqyA1 SER 14 H -0.00 0.52 -0.17 -0.55 8.46 8.26 2bqyA1 SER 14 HA -0.02 0.14 0.43 -0.75 4.49 4.28 2bqyA1 SER 14 HB2 -0.01 0.03 -0.26 -0.04 3.95 3.67 2bqyA1 SER 14 HB3 -0.01 -0.11 0.03 -0.04 3.93 3.80 2bqyA1 LEU 15 H -0.01 0.22 0.09 -0.55 8.37 8.12 2bqyA1 LEU 15 HA -0.02 0.14 0.53 -0.75 4.35 4.25 2bqyA1 LEU 15 HB2 0.04 0.08 -0.02 -0.04 1.64 1.70 2bqyA1 LEU 15 HB3 0.04 -0.01 -0.32 -0.04 1.64 1.31 2bqyA1 LEU 15 HG 0.01 -0.06 -0.18 -0.04 1.64 1.37 2bqyA1 LEU 15 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.80 2bqyA1 LEU 15 HD23 -0.03 -0.02 -0.44 -0.04 0.89 0.36 2bqyA1 CYS 16 H -0.07 0.30 0.24 -0.55 8.50 8.42 2bqyA1 CYS 16 HA -0.10 0.19 0.83 -0.75 4.58 4.75 2bqyA1 CYS 16 HB2 -0.12 -0.01 -0.15 -0.04 2.97 2.65 2bqyA1 CYS 16 HB3 -0.10 -0.00 -0.02 -0.04 2.97 2.81 2bqyA1 VAL 17 H -0.15 0.61 0.24 -0.55 8.24 8.39 2bqyA1 VAL 17 HA -0.20 0.28 0.80 -0.75 4.13 4.26 2bqyA1 VAL 17 HB -0.13 -0.03 -0.08 -0.04 2.12 1.84 2bqyA1 VAL 17 HG13 -0.16 -0.00 -0.42 -0.04 0.97 0.35 2bqyA1 VAL 17 HG23 -0.08 0.02 -0.39 -0.04 0.95 0.45 2bqyA1 VAL 18 H -0.55 0.77 0.27 -0.55 8.24 8.19 2bqyA1 VAL 18 HA -0.28 0.18 0.84 -0.75 4.13 4.11 2bqyA1 VAL 18 HB -1.65 -0.05 0.19 -0.04 2.12 0.57 2bqyA1 VAL 18 HG13 -0.19 0.02 -0.19 -0.04 0.97 0.56 2bqyA1 VAL 18 HG23 -0.43 0.01 -0.05 -0.04 0.95 0.44 2bqyA1 ILE 19 H -0.14 0.59 0.21 -0.55 8.25 8.36 2bqyA1 ILE 19 HA -0.04 0.05 0.39 -0.75 4.18 3.82 2bqyA1 ILE 19 HB -0.02 0.05 0.04 -0.04 1.89 1.92 2bqyA1 ILE 19 HG12 -0.11 0.10 -0.11 -0.04 1.49 1.32 2bqyA1 ILE 19 HG13 0.04 -0.07 -0.19 -0.04 1.21 0.95 2bqyA1 ILE 19 HG23 0.08 -0.01 -0.36 -0.04 0.93 0.60 2bqyA1 ILE 19 HD13 0.01 -0.03 -0.29 -0.04 0.88 0.53 2bqyA1 GLU 20 H 0.09 0.65 0.63 -0.55 8.60 9.42 2bqyA1 GLU 20 HA 0.10 0.08 0.86 -0.75 4.29 4.57 2bqyA1 GLU 20 HB2 0.27 0.04 0.08 -0.04 2.09 2.44 2bqyA1 GLU 20 HB3 0.22 0.13 -0.13 -0.04 1.99 2.17 2bqyA1 GLU 20 HG2 0.25 -0.07 -0.10 -0.04 2.34 2.38 2bqyA1 GLU 20 HG3 0.23 0.15 -0.10 -0.04 2.34 2.58 2bqyA1 ILE 21 H 0.11 0.56 0.38 -0.55 8.25 8.75 2bqyA1 ILE 21 HA 0.10 0.17 1.00 -0.75 4.18 4.70 2bqyA1 ILE 21 HB -0.14 -0.13 0.19 -0.04 1.89 1.77 2bqyA1 ILE 21 HG12 -0.09 -0.10 0.11 -0.04 1.49 1.36 2bqyA1 ILE 21 HG13 0.10 -0.08 -0.42 -0.04 1.21 0.77 2bqyA1 ILE 21 HG23 -0.66 0.10 0.01 -0.04 0.93 0.35 2bqyA1 ILE 21 HD13 -0.54 0.01 -0.04 -0.04 0.88 0.27 2bqyA1 SER 22 H 0.05 0.16 0.19 -0.55 8.46 8.31 2bqyA1 SER 22 HA 0.03 0.09 0.85 -0.75 4.49 4.70 2bqyA1 SER 22 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.84 2bqyA1 SER 22 HB3 0.05 0.11 0.07 -0.04 3.93 4.11 2bqyA1 LYS 23 H -0.06 0.01 0.10 -0.55 8.42 7.92 2bqyA1 LYS 23 HA -0.13 0.16 0.19 -0.75 4.32 3.79 2bqyA1 LYS 23 HB2 -0.17 -0.07 -0.08 -0.04 1.87 1.51 2bqyA1 LYS 23 HB3 -0.22 -0.03 -0.12 -0.04 1.79 1.38 2bqyA1 LYS 23 HG2 -1.29 0.04 -0.26 -0.04 1.46 -0.09 2bqyA1 LYS 23 HG3 -0.38 -0.01 -0.36 -0.04 1.46 0.67 2bqyA1 LYS 23 HD2 -0.18 -0.07 -0.02 -0.04 1.69 1.37 2bqyA1 LYS 23 HD3 -0.22 0.02 -0.26 -0.04 1.68 1.18 2bqyA1 LYS 23 HE2 -0.30 -0.05 -0.08 -0.04 2.99 2.52 2bqyA1 LYS 23 HE3 -0.21 0.19 -0.08 -0.04 2.99 2.85 2bqyA1 HIS 24 H -0.20 0.66 0.16 -0.55 8.41 8.48 2bqyA1 HIS 24 HA 0.00 0.05 0.22 -0.75 4.63 4.15 2bqyA1 HIS 24 HB2 0.01 0.21 0.12 -0.04 3.26 3.55 2bqyA1 HIS 24 HB3 0.01 -0.04 0.11 -0.04 3.20 3.23 2bqyA1 HIS 24 HD2 -0.03 -0.01 -0.21 -0.04 6.97 6.68 2bqyA1 HIS 24 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2bqyA1 SER 25 H 0.07 0.33 -0.44 -0.55 8.46 7.88 2bqyA1 SER 25 HA 0.11 0.13 0.74 -0.75 4.49 4.72 2bqyA1 SER 25 HB2 0.08 0.02 0.01 -0.04 3.95 4.02 2bqyA1 SER 25 HB3 0.05 0.15 0.16 -0.04 3.93 4.25 2bqyA1 ASN 26 H 0.10 0.17 0.21 -0.55 8.53 8.47 2bqyA1 ASN 26 HA 0.25 0.13 0.90 -0.75 4.76 5.28 2bqyA1 ASN 26 HB2 0.12 0.04 0.25 -0.04 2.88 3.25 2bqyA1 ASN 26 HB3 0.11 0.16 0.15 -0.04 2.79 3.17 2bqyA1 ASN 26 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 2bqyA1 ASN 26 HD22 0.06 0.13 0.05 -0.04 7.74 7.94 2bqyA1 ILE 27 H 0.07 0.05 -0.01 -0.55 8.25 7.80 2bqyA1 ILE 27 HA -0.04 0.23 1.06 -0.75 4.18 4.67 2bqyA1 ILE 27 HB -0.05 -0.05 0.17 -0.04 1.89 1.91 2bqyA1 ILE 27 HG12 -0.04 0.08 -0.04 -0.04 1.49 1.45 2bqyA1 ILE 27 HG13 0.02 -0.14 -0.07 -0.04 1.21 0.97 2bqyA1 ILE 27 HG23 -0.60 0.01 -0.18 -0.04 0.93 0.12 2bqyA1 ILE 27 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 2bqyA1 LYS 28 H -0.05 0.73 0.31 -0.55 8.42 8.85 2bqyA1 LYS 28 HA -0.14 0.08 0.81 -0.75 4.32 4.32 2bqyA1 LYS 28 HB2 0.14 -0.03 -0.03 -0.04 1.87 1.91 2bqyA1 LYS 28 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 2bqyA1 LYS 28 HG2 0.02 -0.08 -0.26 -0.04 1.46 1.10 2bqyA1 LYS 28 HG3 -0.01 0.08 -0.11 -0.04 1.46 1.39 2bqyA1 LYS 28 HD2 0.18 -0.03 -0.09 -0.04 1.69 1.71 2bqyA1 LYS 28 HD3 0.08 -0.00 -0.12 -0.04 1.68 1.60 2bqyA1 LYS 28 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.90 2bqyA1 LYS 28 HE3 0.05 -0.01 -0.13 -0.04 2.99 2.85 2bqyA1 TYR 29 H 0.10 0.25 0.21 -0.55 8.29 8.31 2bqyA1 TYR 29 HA 0.04 0.15 0.95 -0.75 4.56 4.94 2bqyA1 TYR 29 HB2 0.03 0.60 0.27 -0.04 3.06 3.93 2bqyA1 TYR 29 HB3 0.04 -0.10 0.04 -0.04 2.98 2.93 2bqyA1 TYR 29 HD2 0.02 0.08 -0.12 -0.04 7.15 7.09 2bqyA1 TYR 29 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 2bqyA1 GLU 30 H 0.20 0.63 0.32 -0.55 8.60 9.21 2bqyA1 GLU 30 HA 0.16 0.08 0.72 -0.75 4.29 4.49 2bqyA1 GLU 30 HB2 0.08 0.04 -0.23 -0.04 2.09 1.94 2bqyA1 GLU 30 HB3 0.07 -0.02 -0.00 -0.04 1.99 1.99 2bqyA1 GLU 30 HG2 0.03 0.05 -0.24 -0.04 2.34 2.14 2bqyA1 GLU 30 HG3 0.06 0.00 0.02 -0.04 2.34 2.37 2bqyA1 LEU 31 H 0.16 0.16 0.09 -0.55 8.37 8.24 2bqyA1 LEU 31 HA 0.09 0.16 0.65 -0.75 4.35 4.50 2bqyA1 LEU 31 HB2 0.20 0.03 -0.03 -0.04 1.64 1.81 2bqyA1 LEU 31 HB3 0.31 -0.02 0.07 -0.04 1.64 1.96 2bqyA1 LEU 31 HG 0.11 -0.09 -0.46 -0.04 1.64 1.17 2bqyA1 LEU 31 HD13 0.06 0.04 -0.38 -0.04 0.93 0.62 2bqyA1 LEU 31 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 2bqyA1 ASP 32 H 0.05 0.57 0.17 -0.55 8.40 8.64 2bqyA1 ASP 32 HA 0.00 0.15 0.70 -0.75 4.63 4.73 2bqyA1 ASP 32 HB2 0.03 0.12 0.13 -0.04 2.71 2.95 2bqyA1 ASP 32 HB3 0.03 -0.04 0.31 -0.04 2.70 2.96 2bqyA1 LYS 33 H -0.01 0.36 0.05 -0.55 8.42 8.26 2bqyA1 LYS 33 HA 0.05 0.04 0.22 -0.75 4.32 3.88 2bqyA1 LYS 33 HB2 -0.02 0.03 0.12 -0.04 1.87 1.97 2bqyA1 LYS 33 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.82 2bqyA1 LYS 33 HG2 0.03 0.05 -0.18 -0.04 1.46 1.32 2bqyA1 LYS 33 HG3 0.05 0.01 0.08 -0.04 1.46 1.55 2bqyA1 LYS 33 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 2bqyA1 LYS 33 HD3 0.03 0.02 0.03 -0.04 1.68 1.71 2bqyA1 LYS 33 HE2 0.07 0.04 0.01 -0.04 2.99 3.06 2bqyA1 LYS 33 HE3 0.05 0.07 0.04 -0.04 2.99 3.12 2bqyA1 GLU 34 H 0.01 -0.00 -0.36 -0.55 8.60 7.70 2bqyA1 GLU 34 HA 0.02 0.15 0.49 -0.75 4.29 4.19 2bqyA1 GLU 34 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 2bqyA1 GLU 34 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2bqyA1 GLU 34 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2bqyA1 GLU 34 HG3 0.01 -0.21 0.07 -0.04 2.34 2.17 2bqyA1 SER 35 H 0.02 0.10 0.05 -0.55 8.46 8.08 2bqyA1 SER 35 HA 0.02 0.20 0.69 -0.75 4.49 4.65 2bqyA1 SER 35 HB2 0.02 -0.11 0.15 -0.04 3.95 3.97 2bqyA1 SER 35 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2bqyA1 GLY 36 H 0.03 0.76 -0.01 -0.55 8.43 8.66 2bqyA1 GLY 36 HA2 0.04 -0.05 0.13 -0.51 4.01 3.61 2bqyA1 GLY 36 HA3 0.02 0.16 0.44 -0.51 4.01 4.12 2bqyA1 ALA 37 H 0.03 -0.03 -0.34 -0.55 8.40 7.51 2bqyA1 ALA 37 HA 0.02 0.14 0.54 -0.75 4.34 4.29 2bqyA1 ALA 37 HB3 0.03 0.02 -0.02 -0.04 1.41 1.39 2bqyA1 LEU 38 H 0.02 0.19 0.13 -0.55 8.37 8.17 2bqyA1 LEU 38 HA 0.06 0.01 0.43 -0.75 4.35 4.09 2bqyA1 LEU 38 HB2 -0.04 0.06 0.08 -0.04 1.64 1.71 2bqyA1 LEU 38 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 2bqyA1 LEU 38 HG -0.14 -0.01 -0.19 -0.04 1.64 1.26 2bqyA1 LEU 38 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2bqyA1 LEU 38 HD23 -0.37 0.00 -0.12 -0.04 0.89 0.36 2bqyA1 MET 39 H 0.11 0.58 0.33 -0.55 8.47 8.95 2bqyA1 MET 39 HA 0.10 0.10 0.71 -0.75 4.52 4.67 2bqyA1 MET 39 HB2 0.07 0.17 0.21 -0.04 2.15 2.57 2bqyA1 MET 39 HB3 0.07 -0.06 -0.07 -0.04 2.03 1.93 2bqyA1 MET 39 HG2 0.04 -0.02 -0.04 -0.04 2.63 2.57 2bqyA1 MET 39 HG3 0.05 0.02 -0.02 -0.04 2.56 2.56 2bqyA1 MET 39 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 2bqyA1 VAL 40 H 0.09 0.18 0.11 -0.55 8.24 8.08 2bqyA1 VAL 40 HA -0.08 0.09 0.63 -0.75 4.13 4.01 2bqyA1 VAL 40 HB 0.02 0.01 0.18 -0.04 2.12 2.28 2bqyA1 VAL 40 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.65 2bqyA1 VAL 40 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 2bqyA1 ASP 41 H -0.03 0.39 0.32 -0.55 8.40 8.54 2bqyA1 ASP 41 HA 0.01 0.03 0.45 -0.75 4.63 4.37 2bqyA1 ASP 41 HB2 0.04 -0.05 -0.09 -0.04 2.71 2.57 2bqyA1 ASP 41 HB3 0.01 0.06 -0.03 -0.04 2.70 2.69 2bqyA1 ARG 42 H -0.06 0.44 0.17 -0.55 8.46 8.46 2bqyA1 ARG 42 HA 0.01 0.08 0.24 -0.75 4.34 3.91 2bqyA1 ARG 42 HB2 0.09 -0.00 0.12 -0.04 1.90 2.06 2bqyA1 ARG 42 HB3 0.02 0.26 -0.13 -0.04 1.80 1.91 2bqyA1 ARG 42 HG2 0.03 -0.07 -0.20 -0.04 1.67 1.38 2bqyA1 ARG 42 HG3 0.06 -0.04 -0.57 -0.04 1.67 1.07 2bqyA1 ARG 42 HD2 -0.06 -0.05 -0.15 -0.04 3.22 2.93 2bqyA1 ARG 42 HD3 -0.05 0.02 -0.14 -0.04 3.22 3.01 2bqyA1 VAL 43 H 0.06 0.26 0.13 -0.55 8.24 8.14 2bqyA1 VAL 43 HA 0.03 0.15 0.99 -0.75 4.13 4.55 2bqyA1 VAL 43 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2bqyA1 VAL 43 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 2bqyA1 VAL 43 HG23 -0.02 -0.02 -0.08 -0.04 0.95 0.79 2bqyA1 LEU 44 H 0.12 0.61 0.28 -0.55 8.37 8.84 2bqyA1 LEU 44 HA 0.12 -0.05 0.39 -0.75 4.35 4.05 2bqyA1 LEU 44 HB2 0.12 0.09 0.20 -0.04 1.64 2.02 2bqyA1 LEU 44 HB3 0.09 -0.09 0.04 -0.04 1.64 1.64 2bqyA1 LEU 44 HG 0.26 0.15 0.08 -0.04 1.64 2.08 2bqyA1 LEU 44 HD13 0.21 0.00 -0.15 -0.04 0.93 0.95 2bqyA1 LEU 44 HD23 0.17 -0.00 -0.04 -0.04 0.89 0.97 2bqyA1 TYR 45 H 0.26 0.09 0.21 -0.55 8.29 8.30 2bqyA1 TYR 45 HA -0.02 0.11 0.47 -0.75 4.56 4.37 2bqyA1 TYR 45 HB2 -0.07 -0.08 0.08 -0.04 3.06 2.95 2bqyA1 TYR 45 HB3 -0.04 -0.01 -0.04 -0.04 2.98 2.86 2bqyA1 TYR 45 HD2 -0.04 0.08 -0.03 -0.04 7.15 7.13 2bqyA1 TYR 45 HE2 -0.03 0.01 0.04 -0.04 6.85 6.83 2bqyA1 GLY 46 H 0.08 0.00 -0.15 -0.55 8.43 7.81 2bqyA1 GLY 46 HA2 0.05 0.19 0.69 -0.51 4.01 4.43 2bqyA1 GLY 46 HA3 0.03 -0.02 0.22 -0.51 4.01 3.74 2bqyA1 ALA 47 H 0.04 0.13 0.05 -0.55 8.40 8.06 2bqyA1 ALA 47 HA 0.05 0.16 0.48 -0.75 4.34 4.28 2bqyA1 ALA 47 HB3 0.04 -0.00 0.15 -0.04 1.41 1.56 2bqyA1 GLN 48 H 0.08 0.62 -0.07 -0.55 8.47 8.56 2bqyA1 GLN 48 HA 0.11 0.18 0.80 -0.75 4.36 4.70 2bqyA1 GLN 48 HB2 0.09 -0.00 -0.14 -0.04 2.15 2.06 2bqyA1 GLN 48 HB3 0.28 -0.05 0.01 -0.04 2.02 2.22 2bqyA1 GLN 48 HG2 0.10 0.06 -0.13 -0.04 2.40 2.38 2bqyA1 GLN 48 HG3 0.05 -0.12 -0.62 -0.04 2.39 1.66 2bqyA1 GLN 48 HE21 -0.28 -0.02 -0.19 -0.04 6.97 6.44 2bqyA1 GLN 48 HE22 -0.05 0.02 -0.07 -0.04 7.69 7.55 2bqyA1 ASN 49 H 0.17 0.28 0.07 -0.55 8.53 8.50 2bqyA1 ASN 49 HA 0.16 0.14 0.36 -0.75 4.76 4.67 2bqyA1 ASN 49 HB2 0.11 -0.07 -0.40 -0.04 2.88 2.47 2bqyA1 ASN 49 HB3 0.11 0.12 -0.26 -0.04 2.79 2.71 2bqyA1 ASN 49 HD21 0.08 -0.00 -0.12 -0.04 7.03 6.94 2bqyA1 ASN 49 HD22 0.09 0.01 -0.50 -0.04 7.74 7.30 2bqyA1 TYR 50 H 0.26 0.60 0.14 -0.55 8.29 8.74 2bqyA1 TYR 50 HA -1.35 0.06 0.39 -0.75 4.56 2.91 2bqyA1 TYR 50 HB2 -0.15 0.06 0.17 -0.04 3.06 3.09 2bqyA1 TYR 50 HB3 -0.27 0.08 0.04 -0.04 2.98 2.79 2bqyA1 TYR 50 HD2 -0.08 0.16 0.03 -0.04 7.15 7.22 2bqyA1 TYR 50 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.58 2bqyA1 PRO 51 HA -0.21 0.11 0.49 -0.51 4.44 4.31 2bqyA1 PRO 51 HB2 -0.12 -0.02 0.03 -0.04 2.28 2.13 2bqyA1 PRO 51 HB3 -0.22 0.06 0.03 -0.04 2.02 1.84 2bqyA1 PRO 51 HG2 -0.23 0.01 -0.06 -0.04 2.03 1.71 2bqyA1 PRO 51 HG3 -0.36 0.03 0.06 -0.04 2.03 1.71 2bqyA1 PRO 51 HD2 -1.34 0.07 0.19 -0.04 3.68 2.55 2bqyA1 PRO 51 HD3 -1.95 0.19 0.18 -0.04 3.65 2.02 2bqyA1 ALA 52 H -0.12 0.20 -0.47 -0.55 8.40 7.46 2bqyA1 ALA 52 HA -0.11 0.10 0.38 -0.75 4.34 3.96 2bqyA1 ALA 52 HB3 0.01 0.05 -0.19 -0.04 1.41 1.24 2bqyA1 ASN 53 H 0.01 0.41 0.19 -0.55 8.53 8.58 2bqyA1 ASN 53 HA 0.04 0.10 0.59 -0.75 4.76 4.73 2bqyA1 ASN 53 HB2 0.15 0.16 0.25 -0.04 2.88 3.41 2bqyA1 ASN 53 HB3 0.17 0.04 0.08 -0.04 2.79 3.04 2bqyA1 ASN 53 HD21 -0.47 0.34 0.23 -0.04 7.03 7.09 2bqyA1 ASN 53 HD22 0.01 0.21 0.10 -0.04 7.74 8.01 2bqyA1 TYR 54 H 0.11 0.63 0.34 -0.55 8.29 8.82 2bqyA1 TYR 54 HA 0.08 0.19 1.05 -0.75 4.56 5.13 2bqyA1 TYR 54 HB2 0.03 0.03 -0.04 -0.04 3.06 3.04 2bqyA1 TYR 54 HB3 -0.13 -0.07 0.15 -0.04 2.98 2.90 2bqyA1 TYR 54 HD2 0.20 -0.05 -0.15 -0.04 7.15 7.11 2bqyA1 TYR 54 HE2 0.20 -0.02 -0.08 -0.04 6.85 6.91 2bqyA1 GLY 55 H -0.52 0.57 0.31 -0.55 8.43 8.25 2bqyA1 GLY 55 HA2 0.01 0.03 0.72 -0.51 4.01 4.26 2bqyA1 GLY 55 HA3 -0.14 0.04 0.17 -0.51 4.01 3.57 2bqyA1 PHE 56 H -0.41 0.39 0.29 -0.55 8.34 8.05 2bqyA1 PHE 56 HA -0.12 0.12 0.89 -0.75 4.62 4.75 2bqyA1 PHE 56 HB2 -0.04 0.19 -0.13 -0.04 3.15 3.13 2bqyA1 PHE 56 HB3 -0.04 -0.02 -0.22 -0.04 3.06 2.74 2bqyA1 PHE 56 HD2 -0.02 0.06 -0.42 -0.04 7.28 6.86 2bqyA1 PHE 56 HE2 -0.02 -0.06 -0.06 -0.04 7.38 7.20 2bqyA1 PHE 56 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.22 2bqyA1 VAL 57 H 0.12 0.62 0.12 -0.55 8.24 8.56 2bqyA1 VAL 57 HA -0.07 0.26 0.82 -0.75 4.13 4.39 2bqyA1 VAL 57 HB 0.05 -0.07 0.07 -0.04 2.12 2.12 2bqyA1 VAL 57 HG13 0.10 0.07 -0.10 -0.04 0.97 1.00 2bqyA1 VAL 57 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 2bqyA1 PRO 58 HA 0.22 0.05 0.53 -0.51 4.44 4.73 2bqyA1 PRO 58 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2bqyA1 PRO 58 HB3 0.13 0.03 0.07 -0.04 2.02 2.20 2bqyA1 PRO 58 HG2 -0.09 -0.01 0.05 -0.04 2.03 1.95 2bqyA1 PRO 58 HG3 -0.11 -0.02 0.01 -0.04 2.03 1.87 2bqyA1 PRO 58 HD2 -0.09 0.32 0.30 -0.04 3.68 4.17 2bqyA1 PRO 58 HD3 -0.27 0.14 0.19 -0.04 3.65 3.67 2bqyA1 ASN 59 H -0.20 0.12 0.18 -0.55 8.53 8.08 2bqyA1 ASN 59 HA -1.19 0.05 0.33 -0.75 4.76 3.19 2bqyA1 ASN 59 HB2 0.05 0.19 -0.03 -0.04 2.88 3.05 2bqyA1 ASN 59 HB3 0.03 0.02 0.18 -0.04 2.79 2.98 2bqyA1 ASN 59 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2bqyA1 ASN 59 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.64 2bqyA1 THR 60 H -0.28 0.17 0.03 -0.55 8.28 7.65 2bqyA1 THR 60 HA -0.05 0.27 0.69 -0.75 4.39 4.55 2bqyA1 THR 60 HB -0.04 -0.11 -0.13 -0.04 4.32 4.00 2bqyA1 THR 60 HG23 -0.08 0.04 -0.38 -0.04 1.22 0.76 2bqyA1 LEU 61 H 0.04 0.72 0.22 -0.55 8.37 8.80 2bqyA1 LEU 61 HA 0.04 0.15 0.75 -0.75 4.35 4.53 2bqyA1 LEU 61 HB2 0.20 -0.02 -0.31 -0.04 1.64 1.47 2bqyA1 LEU 61 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 2bqyA1 LEU 61 HG 0.04 0.02 -0.16 -0.04 1.64 1.49 2bqyA1 LEU 61 HD13 0.08 -0.00 -0.18 -0.04 0.93 0.79 2bqyA1 LEU 61 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 2bqyA1 GLY 62 H 0.01 0.66 0.07 -0.55 8.43 8.62 2bqyA1 GLY 62 HA2 0.00 0.08 0.55 -0.51 4.01 4.13 2bqyA1 GLY 62 HA3 0.00 -0.00 0.35 -0.51 4.01 3.84 2bqyA1 SER 63 H -0.01 0.09 0.19 -0.55 8.46 8.18 2bqyA1 SER 63 HA -0.01 0.13 0.39 -0.75 4.49 4.25 2bqyA1 SER 63 HB2 -0.02 -0.08 0.18 -0.04 3.95 3.98 2bqyA1 SER 63 HB3 -0.02 0.11 0.05 -0.04 3.93 4.04 2bqyA1 ASP 64 H -0.01 -0.02 -0.36 -0.55 8.40 7.46 2bqyA1 ASP 64 HA -0.02 0.29 0.82 -0.75 4.63 4.96 2bqyA1 ASP 64 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 2bqyA1 ASP 64 HB3 -0.02 0.00 -0.04 -0.04 2.70 2.60 2bqyA1 GLY 65 H -0.00 0.51 -0.32 -0.55 8.43 8.07 2bqyA1 GLY 65 HA2 0.01 0.06 0.27 -0.51 4.01 3.83 2bqyA1 GLY 65 HA3 -0.00 0.14 0.61 -0.51 4.01 4.25 2bqyA1 ASP 66 H -0.01 -0.05 -0.44 -0.55 8.40 7.36 2bqyA1 ASP 66 HA -0.04 0.24 0.84 -0.75 4.63 4.92 2bqyA1 ASP 66 HB2 -0.03 -0.09 -0.06 -0.04 2.71 2.49 2bqyA1 ASP 66 HB3 -0.10 0.06 0.06 -0.04 2.70 2.68 2bqyA1 PRO 67 HA -0.02 0.16 0.32 -0.51 4.44 4.39 2bqyA1 PRO 67 HB2 0.12 0.19 -0.05 -0.04 2.28 2.51 2bqyA1 PRO 67 HB3 -0.07 -0.02 0.20 -0.04 2.02 2.09 2bqyA1 PRO 67 HG2 -0.48 -0.02 0.02 -0.04 2.03 1.52 2bqyA1 PRO 67 HG3 -0.73 -0.00 0.05 -0.04 2.03 1.31 2bqyA1 PRO 67 HD2 -0.21 0.05 0.22 -0.04 3.68 3.70 2bqyA1 PRO 67 HD3 -0.16 0.17 0.22 -0.04 3.65 3.85 2bqyA1 VAL 68 H 0.01 0.07 -0.02 -0.55 8.24 7.75 2bqyA1 VAL 68 HA 0.01 -0.04 0.45 -0.75 4.13 3.79 2bqyA1 VAL 68 HB -0.00 -0.00 0.06 -0.04 2.12 2.13 2bqyA1 VAL 68 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 2bqyA1 VAL 68 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.92 2bqyA1 ASP 69 H 0.02 0.10 0.30 -0.55 8.40 8.28 2bqyA1 ASP 69 HA -0.01 0.21 0.84 -0.75 4.63 4.91 2bqyA1 ASP 69 HB2 0.05 0.01 0.20 -0.04 2.71 2.93 2bqyA1 ASP 69 HB3 -0.10 0.00 0.12 -0.04 2.70 2.68 2bqyA1 ALA 70 H -0.29 0.66 0.27 -0.55 8.40 8.49 2bqyA1 ALA 70 HA -0.06 0.12 0.70 -0.75 4.34 4.35 2bqyA1 ALA 70 HB3 -0.06 0.00 -0.28 -0.04 1.41 1.03 2bqyA1 LEU 71 H 0.01 0.84 0.27 -0.55 8.37 8.94 2bqyA1 LEU 71 HA 0.03 0.24 0.95 -0.75 4.35 4.82 2bqyA1 LEU 71 HB2 0.12 -0.04 0.13 -0.04 1.64 1.81 2bqyA1 LEU 71 HB3 0.14 0.01 -0.12 -0.04 1.64 1.63 2bqyA1 LEU 71 HG 0.47 0.04 -0.13 -0.04 1.64 1.97 2bqyA1 LEU 71 HD13 0.19 -0.03 -0.20 -0.04 0.93 0.85 2bqyA1 LEU 71 HD23 0.46 -0.01 -0.13 -0.04 0.89 1.17 2bqyA1 VAL 72 H 0.05 0.77 0.17 -0.55 8.24 8.67 2bqyA1 VAL 72 HA 0.03 0.21 0.75 -0.75 4.13 4.37 2bqyA1 VAL 72 HB 0.14 -0.07 0.05 -0.04 2.12 2.19 2bqyA1 VAL 72 HG13 0.14 -0.01 -0.29 -0.04 0.97 0.77 2bqyA1 VAL 72 HG23 -0.03 0.01 -0.35 -0.04 0.95 0.55 2bqyA1 LEU 73 H 0.02 0.70 0.28 -0.55 8.37 8.83 2bqyA1 LEU 73 HA -0.00 0.03 0.73 -0.75 4.35 4.35 2bqyA1 LEU 73 HB2 -0.05 0.08 0.14 -0.04 1.64 1.77 2bqyA1 LEU 73 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 2bqyA1 LEU 73 HG -0.02 0.05 -0.03 -0.04 1.64 1.59 2bqyA1 LEU 73 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2bqyA1 LEU 73 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2bqyA1 SER 74 H -0.02 0.38 0.31 -0.55 8.46 8.59 2bqyA1 SER 74 HA 0.19 0.02 0.40 -0.75 4.49 4.34 2bqyA1 SER 74 HB2 0.04 -0.15 0.18 -0.04 3.95 3.98 2bqyA1 SER 74 HB3 0.13 0.24 -0.02 -0.04 3.93 4.24 2bqyA1 ASP 75 H 0.06 0.10 0.15 -0.55 8.40 8.16 2bqyA1 ASP 75 HA 0.06 0.14 0.57 -0.75 4.63 4.65 2bqyA1 ASP 75 HB2 0.00 -0.02 0.09 -0.04 2.71 2.74 2bqyA1 ASP 75 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 2bqyA1 VAL 76 H -0.13 -0.01 -0.10 -0.55 8.24 7.44 2bqyA1 VAL 76 HA -0.07 0.24 0.83 -0.75 4.13 4.37 2bqyA1 VAL 76 HB -0.16 0.06 -0.00 -0.04 2.12 1.98 2bqyA1 VAL 76 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 2bqyA1 VAL 76 HG23 -0.40 -0.02 -0.16 -0.04 0.95 0.34 2bqyA1 ALA 77 H -0.12 0.20 0.10 -0.55 8.40 8.04 2bqyA1 ALA 77 HA -0.25 0.03 0.85 -0.75 4.34 4.22 2bqyA1 ALA 77 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2bqyA1 PHE 78 H -0.15 0.10 0.14 -0.55 8.34 7.87 2bqyA1 PHE 78 HA -0.01 0.12 0.56 -0.75 4.62 4.54 2bqyA1 PHE 78 HB2 -0.02 -0.03 -0.02 -0.04 3.15 3.04 2bqyA1 PHE 78 HB3 -0.03 0.06 -0.08 -0.04 3.06 2.97 2bqyA1 PHE 78 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.15 2bqyA1 PHE 78 HE2 -0.01 0.03 -0.13 -0.04 7.38 7.23 2bqyA1 PHE 78 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.18 2bqyA1 GLN 79 H 0.14 0.12 0.09 -0.55 8.47 8.28 2bqyA1 GLN 79 HA 0.03 0.04 0.41 -0.75 4.36 4.09 2bqyA1 GLN 79 HB2 0.03 0.01 0.08 -0.04 2.15 2.24 2bqyA1 GLN 79 HB3 0.02 -0.04 0.06 -0.04 2.02 2.03 2bqyA1 GLN 79 HG2 -0.03 0.19 -0.29 -0.04 2.40 2.23 2bqyA1 GLN 79 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.29 2bqyA1 GLN 79 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2bqyA1 GLN 79 HE22 -0.03 0.07 -0.09 -0.04 7.69 7.59 2bqyA1 ALA 80 H -0.03 0.09 0.08 -0.55 8.40 8.00 2bqyA1 ALA 80 HA -0.01 0.04 0.10 -0.75 4.34 3.72 2bqyA1 ALA 80 HB3 -0.18 0.00 -0.03 -0.04 1.41 1.17 2bqyA1 GLY 81 H -0.04 0.89 0.33 -0.55 8.43 9.06 2bqyA1 GLY 81 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 2bqyA1 GLY 81 HA3 -0.06 0.12 0.76 -0.51 4.01 4.33 2bqyA1 SER 82 H -0.04 0.43 -0.04 -0.55 8.46 8.27 2bqyA1 SER 82 HA -0.06 0.11 0.64 -0.75 4.49 4.43 2bqyA1 SER 82 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 2bqyA1 SER 82 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 2bqyA1 VAL 83 H -0.11 0.20 0.18 -0.55 8.24 7.96 2bqyA1 VAL 83 HA -0.17 0.27 1.08 -0.75 4.13 4.56 2bqyA1 VAL 83 HB -0.11 -0.02 0.01 -0.04 2.12 1.95 2bqyA1 VAL 83 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.54 2bqyA1 VAL 83 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.65 2bqyA1 VAL 84 H -0.20 0.61 0.26 -0.55 8.24 8.36 2bqyA1 VAL 84 HA -0.23 0.17 0.94 -0.75 4.13 4.26 2bqyA1 VAL 84 HB -0.63 0.01 -0.21 -0.04 2.12 1.26 2bqyA1 VAL 84 HG13 -0.23 0.01 -0.09 -0.04 0.97 0.61 2bqyA1 VAL 84 HG23 -0.38 0.02 -0.21 -0.04 0.95 0.34 2bqyA1 LYS 85 H -0.14 0.17 0.10 -0.55 8.42 8.00 2bqyA1 LYS 85 HA -0.09 0.13 0.45 -0.75 4.32 4.05 2bqyA1 LYS 85 HB2 -0.07 -0.06 0.13 -0.04 1.87 1.83 2bqyA1 LYS 85 HB3 -0.06 0.06 -0.09 -0.04 1.79 1.67 2bqyA1 LYS 85 HG2 -0.07 0.05 -0.12 -0.04 1.46 1.27 2bqyA1 LYS 85 HG3 -0.08 -0.04 -0.05 -0.04 1.46 1.25 2bqyA1 LYS 85 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.57 2bqyA1 LYS 85 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2bqyA1 LYS 85 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 2bqyA1 LYS 85 HE3 -0.04 0.07 -0.01 -0.04 2.99 2.96 2bqyA1 ALA 86 H -0.06 0.96 0.28 -0.55 8.40 9.03 2bqyA1 ALA 86 HA -0.04 0.00 0.95 -0.75 4.34 4.50 2bqyA1 ALA 86 HB3 -0.04 -0.02 -0.29 -0.04 1.41 1.02 2bqyA1 ARG 87 H -0.02 0.68 0.29 -0.55 8.46 8.86 2bqyA1 ARG 87 HA -0.01 0.15 0.84 -0.75 4.34 4.56 2bqyA1 ARG 87 HB2 -0.01 0.03 0.17 -0.04 1.90 2.04 2bqyA1 ARG 87 HB3 -0.01 0.06 -0.08 -0.04 1.80 1.73 2bqyA1 ARG 87 HG2 -0.01 0.18 -0.02 -0.04 1.67 1.78 2bqyA1 ARG 87 HG3 -0.02 -0.00 -0.11 -0.04 1.67 1.50 2bqyA1 ARG 87 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2bqyA1 ARG 87 HD3 -0.01 -0.11 -0.01 -0.04 3.22 3.04 2bqyA1 LEU 88 H -0.01 0.63 0.36 -0.55 8.37 8.80 2bqyA1 LEU 88 HA -0.01 0.15 0.75 -0.75 4.35 4.48 2bqyA1 LEU 88 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 2bqyA1 LEU 88 HB3 -0.00 -0.10 0.12 -0.04 1.64 1.63 2bqyA1 LEU 88 HG -0.01 0.07 0.03 -0.04 1.64 1.69 2bqyA1 LEU 88 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 2bqyA1 LEU 88 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2bqyA1 VAL 89 H -0.00 0.37 0.46 -0.55 8.24 8.52 2bqyA1 VAL 89 HA -0.02 0.22 0.81 -0.75 4.13 4.39 2bqyA1 VAL 89 HB -0.04 -0.18 -0.31 -0.04 2.12 1.54 2bqyA1 VAL 89 HG13 -0.04 0.07 -0.38 -0.04 0.97 0.58 2bqyA1 VAL 89 HG23 -0.04 0.02 -0.27 -0.04 0.95 0.62 2bqyA1 GLY 90 H 0.01 0.25 0.40 -0.55 8.43 8.55 2bqyA1 GLY 90 HA2 0.03 0.14 0.09 -0.51 4.01 3.76 2bqyA1 GLY 90 HA3 0.04 0.03 0.52 -0.51 4.01 4.08 2bqyA1 VAL 91 H 0.13 0.43 0.41 -0.55 8.24 8.66 2bqyA1 VAL 91 HA 0.07 0.10 0.78 -0.75 4.13 4.32 2bqyA1 VAL 91 HB 0.02 -0.00 -0.13 -0.04 2.12 1.97 2bqyA1 VAL 91 HG13 0.02 0.03 -0.13 -0.04 0.97 0.86 2bqyA1 VAL 91 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 2bqyA1 LEU 92 H -0.01 0.76 0.28 -0.55 8.37 8.86 2bqyA1 LEU 92 HA -0.31 0.20 1.09 -0.75 4.35 4.58 2bqyA1 LEU 92 HB2 -0.22 -0.05 -0.02 -0.04 1.64 1.31 2bqyA1 LEU 92 HB3 -0.19 0.04 0.17 -0.04 1.64 1.62 2bqyA1 LEU 92 HG -0.39 -0.01 -0.32 -0.04 1.64 0.88 2bqyA1 LEU 92 HD13 -1.13 0.06 -0.11 -0.04 0.93 -0.29 2bqyA1 LEU 92 HD23 -0.26 -0.00 -0.14 -0.04 0.89 0.44 2bqyA1 ASN 93 H -0.19 0.74 0.40 -0.55 8.53 8.94 2bqyA1 ASN 93 HA -0.10 0.23 1.04 -0.75 4.76 5.17 2bqyA1 ASN 93 HB2 -0.07 -0.03 0.18 -0.04 2.88 2.92 2bqyA1 ASN 93 HB3 -0.05 0.05 0.06 -0.04 2.79 2.81 2bqyA1 ASN 93 HD21 -0.03 -0.04 -0.16 -0.04 7.03 6.77 2bqyA1 ASN 93 HD22 -0.05 0.09 -0.10 -0.04 7.74 7.64 2bqyA1 MET 94 H -0.10 0.69 0.43 -0.55 8.47 8.95 2bqyA1 MET 94 HA -0.06 0.07 0.86 -0.75 4.52 4.64 2bqyA1 MET 94 HB2 -0.06 -0.04 -0.11 -0.04 2.15 1.89 2bqyA1 MET 94 HB3 -0.14 -0.01 -0.20 -0.04 2.03 1.63 2bqyA1 MET 94 HG2 -0.18 0.10 -0.12 -0.04 2.63 2.39 2bqyA1 MET 94 HG3 -0.11 -0.03 -0.27 -0.04 2.56 2.12 2bqyA1 MET 94 HE3 -0.77 0.01 -0.19 -0.04 2.10 1.11 2bqyA1 GLU 95 H 0.00 0.29 0.09 -0.55 8.60 8.44 2bqyA1 GLU 95 HA -0.07 0.17 1.02 -0.75 4.29 4.66 2bqyA1 GLU 95 HB2 0.05 -0.02 -0.11 -0.04 2.09 1.97 2bqyA1 GLU 95 HB3 0.17 0.01 0.10 -0.04 1.99 2.23 2bqyA1 GLU 95 HG2 0.00 0.16 -0.14 -0.04 2.34 2.32 2bqyA1 GLU 95 HG3 0.05 -0.06 -0.12 -0.04 2.34 2.17 2bqyA1 ASP 96 H -0.27 0.63 0.29 -0.55 8.40 8.51 2bqyA1 ASP 96 HA -1.02 0.29 0.93 -0.75 4.63 4.07 2bqyA1 ASP 96 HB2 -0.50 0.04 0.32 -0.04 2.71 2.52 2bqyA1 ASP 96 HB3 -0.27 -0.03 0.02 -0.04 2.70 2.38 2bqyA1 GLU 97 H -1.21 0.24 0.24 -0.55 8.60 7.32 2bqyA1 GLU 97 HA -0.57 0.07 0.33 -0.75 4.29 3.36 2bqyA1 GLU 97 HB2 -0.10 0.08 0.13 -0.04 2.09 2.16 2bqyA1 GLU 97 HB3 -0.72 -0.07 0.18 -0.04 1.99 1.34 2bqyA1 GLU 97 HG2 -0.20 0.02 -0.18 -0.04 2.34 1.94 2bqyA1 GLU 97 HG3 -0.17 0.20 0.12 -0.04 2.34 2.45 2bqyA1 SER 98 H -0.32 -0.05 -0.40 -0.55 8.46 7.14 2bqyA1 SER 98 HA -0.09 0.16 0.64 -0.75 4.49 4.44 2bqyA1 SER 98 HB2 -0.11 -0.00 0.02 -0.04 3.95 3.81 2bqyA1 SER 98 HB3 -0.13 -0.06 -0.02 -0.04 3.93 3.68 2bqyA1 GLY 99 H -0.21 0.17 -0.07 -0.55 8.43 7.77 2bqyA1 GLY 99 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 2bqyA1 GLY 99 HA3 -0.05 0.18 0.74 -0.51 4.01 4.37 2bqyA1 MET 100 H -0.03 0.16 0.15 -0.55 8.47 8.21 2bqyA1 MET 100 HA -0.04 0.11 0.67 -0.75 4.52 4.51 2bqyA1 MET 100 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.25 2bqyA1 MET 100 HB3 -0.02 -0.02 0.10 -0.04 2.03 2.04 2bqyA1 MET 100 HG2 -0.01 -0.03 -0.00 -0.04 2.63 2.55 2bqyA1 MET 100 HG3 -0.03 0.00 -0.05 -0.04 2.56 2.44 2bqyA1 MET 100 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.01 2bqyA1 ASP 101 H -0.06 0.75 0.44 -0.55 8.40 8.98 2bqyA1 ASP 101 HA -0.04 0.12 0.94 -0.75 4.63 4.88 2bqyA1 ASP 101 HB2 -0.08 0.03 -0.13 -0.04 2.71 2.49 2bqyA1 ASP 101 HB3 -0.09 -0.06 -0.05 -0.04 2.70 2.46 2bqyA1 GLU 102 H -0.03 0.17 0.20 -0.55 8.60 8.39 2bqyA1 GLU 102 HA -0.07 0.27 1.07 -0.75 4.29 4.81 2bqyA1 GLU 102 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.09 2bqyA1 GLU 102 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 2bqyA1 GLU 102 HG2 -0.03 0.04 -0.43 -0.04 2.34 1.88 2bqyA1 GLU 102 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.22 2bqyA1 LYS 103 H -0.09 0.56 0.22 -0.55 8.42 8.56 2bqyA1 LYS 103 HA -0.02 0.25 0.93 -0.75 4.32 4.73 2bqyA1 LYS 103 HB2 -0.17 -0.04 0.11 -0.04 1.87 1.73 2bqyA1 LYS 103 HB3 -0.02 0.02 -0.09 -0.04 1.79 1.66 2bqyA1 LYS 103 HG2 -0.01 0.10 -0.31 -0.04 1.46 1.20 2bqyA1 LYS 103 HG3 -0.19 -0.00 -0.35 -0.04 1.46 0.87 2bqyA1 LYS 103 HD2 -0.85 -0.02 -0.13 -0.04 1.69 0.65 2bqyA1 LYS 103 HD3 0.19 0.01 -0.13 -0.04 1.68 1.71 2bqyA1 LYS 103 HE2 -0.16 -0.02 -0.16 -0.04 2.99 2.61 2bqyA1 LYS 103 HE3 0.15 0.02 -0.11 -0.04 2.99 3.01 2bqyA1 LEU 104 H -0.02 0.62 0.22 -0.55 8.37 8.64 2bqyA1 LEU 104 HA 0.01 0.01 0.66 -0.75 4.35 4.28 2bqyA1 LEU 104 HB2 -0.02 0.01 0.15 -0.04 1.64 1.74 2bqyA1 LEU 104 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 2bqyA1 LEU 104 HG -0.01 0.08 0.05 -0.04 1.64 1.71 2bqyA1 LEU 104 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2bqyA1 LEU 104 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 2bqyA1 ILE 105 H 0.04 0.57 0.27 -0.55 8.25 8.59 2bqyA1 ILE 105 HA 0.06 0.18 0.87 -0.75 4.18 4.54 2bqyA1 ILE 105 HB 0.05 -0.18 -0.03 -0.04 1.89 1.69 2bqyA1 ILE 105 HG12 0.17 -0.09 -0.21 -0.04 1.49 1.33 2bqyA1 ILE 105 HG13 0.30 -0.03 -0.17 -0.04 1.21 1.27 2bqyA1 ILE 105 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 2bqyA1 ILE 105 HD13 0.22 0.03 -0.19 -0.04 0.88 0.90 2bqyA1 ALA 106 H 0.01 0.86 0.33 -0.55 8.40 9.06 2bqyA1 ALA 106 HA -0.01 0.18 1.04 -0.75 4.34 4.80 2bqyA1 ALA 106 HB3 -0.01 -0.02 -0.25 -0.04 1.41 1.08 2bqyA1 LEU 107 H -0.01 0.62 0.33 -0.55 8.37 8.76 2bqyA1 LEU 107 HA 0.03 0.23 0.87 -0.75 4.35 4.73 2bqyA1 LEU 107 HB2 -0.02 0.01 0.02 -0.04 1.64 1.62 2bqyA1 LEU 107 HB3 0.01 0.10 0.00 -0.04 1.64 1.71 2bqyA1 LEU 107 HG -0.05 -0.10 -0.34 -0.04 1.64 1.11 2bqyA1 LEU 107 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 2bqyA1 LEU 107 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 2bqyA1 PRO 108 HA -0.02 0.12 0.51 -0.51 4.44 4.54 2bqyA1 PRO 108 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 2bqyA1 PRO 108 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2bqyA1 PRO 108 HG2 0.10 0.11 0.13 -0.04 2.03 2.32 2bqyA1 PRO 108 HG3 0.24 -0.04 0.06 -0.04 2.03 2.24 2bqyA1 PRO 108 HD2 0.10 0.15 0.29 -0.04 3.68 4.18 2bqyA1 PRO 108 HD3 0.16 0.12 0.08 -0.04 3.65 3.97 2bqyA1 ILE 109 H -0.03 0.61 0.30 -0.55 8.25 8.58 2bqyA1 ILE 109 HA -0.01 0.10 0.35 -0.75 4.18 3.86 2bqyA1 ILE 109 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 2bqyA1 ILE 109 HG12 -0.04 0.21 0.07 -0.04 1.49 1.69 2bqyA1 ILE 109 HG13 -0.02 -0.25 -0.18 -0.04 1.21 0.72 2bqyA1 ILE 109 HG23 -0.03 0.05 -0.31 -0.04 0.93 0.60 2bqyA1 ILE 109 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 2bqyA1 ASP 110 H -0.00 0.17 0.13 -0.55 8.40 8.15 2bqyA1 ASP 110 HA 0.01 0.12 0.06 -0.75 4.63 4.06 2bqyA1 ASP 110 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.74 2bqyA1 ASP 110 HB3 0.00 0.02 -0.03 -0.04 2.70 2.66 2bqyA1 LYS 111 H -0.01 0.09 -0.24 -0.55 8.42 7.70 2bqyA1 LYS 111 HA -0.00 0.08 0.32 -0.75 4.32 3.97 2bqyA1 LYS 111 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 2bqyA1 LYS 111 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2bqyA1 LYS 111 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.19 2bqyA1 LYS 111 HG3 -0.02 0.07 -0.42 -0.04 1.46 1.05 2bqyA1 LYS 111 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 2bqyA1 LYS 111 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 2bqyA1 LYS 111 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2bqyA1 LYS 111 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2bqyA1 ILE 112 H -0.01 0.31 -0.72 -0.55 8.25 7.29 2bqyA1 ILE 112 HA -0.00 0.13 0.80 -0.75 4.18 4.35 2bqyA1 ILE 112 HB -0.01 0.21 0.09 -0.04 1.89 2.14 2bqyA1 ILE 112 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 2bqyA1 ILE 112 HG13 -0.03 -0.10 -0.14 -0.04 1.21 0.89 2bqyA1 ILE 112 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 2bqyA1 ILE 112 HD13 -0.09 0.04 0.09 -0.04 0.88 0.87 2bqyA1 ASP 113 H 0.02 0.46 -0.06 -0.55 8.40 8.27 2bqyA1 ASP 113 HA 0.03 0.16 0.64 -0.75 4.63 4.70 2bqyA1 ASP 113 HB2 0.11 0.11 -0.17 -0.04 2.71 2.71 2bqyA1 ASP 113 HB3 0.11 0.01 0.05 -0.04 2.70 2.82 2bqyA1 PRO 114 HA 0.00 0.14 0.68 -0.51 4.44 4.76 2bqyA1 PRO 114 HB2 0.01 -0.02 0.17 -0.04 2.28 2.40 2bqyA1 PRO 114 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2bqyA1 PRO 114 HG2 0.00 -0.00 -0.05 -0.04 2.03 1.94 2bqyA1 PRO 114 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 2bqyA1 PRO 114 HD2 0.01 0.09 0.13 -0.04 3.68 3.86 2bqyA1 PRO 114 HD3 0.01 0.38 -0.03 -0.04 3.65 3.96 2bqyA1 THR 115 H -0.04 0.16 -0.32 -0.55 8.28 7.53 2bqyA1 THR 115 HA -0.07 0.11 0.35 -0.75 4.39 4.02 2bqyA1 THR 115 HB -0.39 -0.02 0.03 -0.04 4.32 3.90 2bqyA1 THR 115 HG23 -0.25 0.01 0.02 -0.04 1.22 0.95 2bqyA1 HIS 116 H -0.06 0.19 -0.26 -0.55 8.41 7.74 2bqyA1 HIS 116 HA -0.31 0.21 0.91 -0.75 4.63 4.68 2bqyA1 HIS 116 HB2 -0.15 0.10 0.05 -0.04 3.26 3.23 2bqyA1 HIS 116 HB3 -0.41 -0.03 0.14 -0.04 3.20 2.86 2bqyA1 HIS 116 HD2 -0.02 0.06 -0.07 -0.04 6.97 6.90 2bqyA1 HIS 116 HE1 0.10 0.01 -0.06 -0.04 7.75 7.76 2bqyA1 SER 117 H 0.01 0.45 -0.36 -0.55 8.46 8.02 2bqyA1 SER 117 HA -0.03 0.12 0.37 -0.75 4.49 4.19 2bqyA1 SER 117 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 2bqyA1 SER 117 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 2bqyA1 TYR 118 H 0.05 0.06 -0.43 -0.55 8.29 7.43 2bqyA1 TYR 118 HA 0.02 0.09 0.38 -0.75 4.56 4.29 2bqyA1 TYR 118 HB2 0.02 -0.01 0.05 -0.04 3.06 3.08 2bqyA1 TYR 118 HB3 0.02 0.01 0.04 -0.04 2.98 3.00 2bqyA1 TYR 118 HD2 0.03 0.00 -0.11 -0.04 7.15 7.02 2bqyA1 TYR 118 HE2 0.05 0.16 0.07 -0.04 6.85 7.09 2bqyA1 VAL 119 H -0.53 0.41 -0.45 -0.55 8.24 7.12 2bqyA1 VAL 119 HA -0.10 -0.04 0.52 -0.75 4.13 3.76 2bqyA1 VAL 119 HB -0.24 0.20 0.12 -0.04 2.12 2.17 2bqyA1 VAL 119 HG13 -0.11 -0.03 -0.25 -0.04 0.97 0.54 2bqyA1 VAL 119 HG23 -0.55 -0.02 -0.10 -0.04 0.95 0.23 2bqyA1 LYS 120 H -0.00 0.09 0.26 -0.55 8.42 8.21 2bqyA1 LYS 120 HA -0.02 0.23 0.73 -0.75 4.32 4.51 2bqyA1 LYS 120 HB2 0.01 -0.10 0.11 -0.04 1.87 1.85 2bqyA1 LYS 120 HB3 0.00 -0.04 0.07 -0.04 1.79 1.79 2bqyA1 LYS 120 HG2 0.03 0.24 0.02 -0.04 1.46 1.71 2bqyA1 LYS 120 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 2bqyA1 LYS 120 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.58 2bqyA1 LYS 120 HD3 -0.00 0.14 -0.25 -0.04 1.68 1.52 2bqyA1 LYS 120 HE2 0.05 0.03 -0.01 -0.04 2.99 3.01 2bqyA1 LYS 120 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.89 2bqyA1 ASP 121 H -0.01 0.07 0.18 -0.55 8.40 8.09 2bqyA1 ASP 121 HA -0.02 0.29 0.96 -0.75 4.63 5.11 2bqyA1 ASP 121 HB2 -0.00 0.08 -0.03 -0.04 2.71 2.71 2bqyA1 ASP 121 HB3 -0.01 -0.12 0.06 -0.04 2.70 2.59 2bqyA1 ILE 122 H -0.02 0.12 0.33 -0.55 8.25 8.13 2bqyA1 ILE 122 HA -0.09 0.10 0.31 -0.75 4.18 3.74 2bqyA1 ILE 122 HB -0.01 0.12 0.19 -0.04 1.89 2.15 2bqyA1 ILE 122 HG12 -0.06 -0.05 -0.10 -0.04 1.49 1.24 2bqyA1 ILE 122 HG13 -0.25 0.04 -0.11 -0.04 1.21 0.85 2bqyA1 ILE 122 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2bqyA1 ILE 122 HD13 -0.28 -0.01 -0.06 -0.04 0.88 0.49 2bqyA1 ASP 123 H -0.02 0.00 -0.16 -0.55 8.40 7.67 2bqyA1 ASP 123 HA -0.04 0.16 0.42 -0.75 4.63 4.42 2bqyA1 ASP 123 HB2 0.00 0.08 0.09 -0.04 2.71 2.84 2bqyA1 ASP 123 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.73 2bqyA1 ASP 124 H -0.03 0.40 -0.52 -0.55 8.40 7.71 2bqyA1 ASP 124 HA 0.04 0.13 0.64 -0.75 4.63 4.69 2bqyA1 ASP 124 HB2 -0.02 0.13 0.15 -0.04 2.71 2.92 2bqyA1 ASP 124 HB3 0.08 0.05 0.08 -0.04 2.70 2.87 2bqyA1 LEU 125 H -0.06 0.29 -0.14 -0.55 8.37 7.91 2bqyA1 LEU 125 HA -0.04 0.01 0.49 -0.75 4.35 4.05 2bqyA1 LEU 125 HB2 -0.15 0.14 0.08 -0.04 1.64 1.67 2bqyA1 LEU 125 HB3 -0.12 -0.05 0.00 -0.04 1.64 1.43 2bqyA1 LEU 125 HG -0.12 0.00 -0.02 -0.04 1.64 1.46 2bqyA1 LEU 125 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2bqyA1 LEU 125 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.61 2bqyA1 SER 126 H 0.01 0.07 0.14 -0.55 8.46 8.14 2bqyA1 SER 126 HA 0.03 0.17 0.36 -0.75 4.49 4.29 2bqyA1 SER 126 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 2bqyA1 SER 126 HB3 0.06 0.11 0.16 -0.04 3.93 4.22 2bqyA1 LYS 127 H 0.03 0.19 0.17 -0.55 8.42 8.26 2bqyA1 LYS 127 HA 0.00 0.12 0.39 -0.75 4.32 4.08 2bqyA1 LYS 127 HB2 0.03 0.09 0.14 -0.04 1.87 2.08 2bqyA1 LYS 127 HB3 0.05 -0.05 0.17 -0.04 1.79 1.92 2bqyA1 LYS 127 HG2 0.05 -0.02 -0.37 -0.04 1.46 1.08 2bqyA1 LYS 127 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 2bqyA1 LYS 127 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2bqyA1 LYS 127 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2bqyA1 LYS 127 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 2bqyA1 LYS 127 HE3 0.03 0.03 -0.02 -0.04 2.99 3.00 2bqyA1 HIS 128 H 0.14 0.09 -0.11 -0.55 8.41 7.99 2bqyA1 HIS 128 HA 0.01 0.09 0.35 -0.75 4.63 4.32 2bqyA1 HIS 128 HB2 0.01 0.03 0.10 -0.04 3.26 3.35 2bqyA1 HIS 128 HB3 0.01 -0.05 0.04 -0.04 3.20 3.16 2bqyA1 HIS 128 HD2 0.01 0.00 -0.16 -0.04 6.97 6.78 2bqyA1 HIS 128 HE1 0.00 0.04 -0.02 -0.04 7.75 7.73 2bqyA1 THR 129 H 0.09 0.09 -0.28 -0.55 8.28 7.63 2bqyA1 THR 129 HA -0.01 0.08 0.39 -0.75 4.39 4.09 2bqyA1 THR 129 HB -0.03 0.10 0.04 -0.04 4.32 4.38 2bqyA1 THR 129 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.07 2bqyA1 LEU 130 H -0.05 0.42 -0.23 -0.55 8.37 7.97 2bqyA1 LEU 130 HA -0.05 0.01 0.39 -0.75 4.35 3.95 2bqyA1 LEU 130 HB2 -0.05 0.13 0.12 -0.04 1.64 1.80 2bqyA1 LEU 130 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.42 2bqyA1 LEU 130 HG -0.22 0.04 -0.08 -0.04 1.64 1.34 2bqyA1 LEU 130 HD13 -0.18 0.02 -0.11 -0.04 0.93 0.63 2bqyA1 LEU 130 HD23 -1.11 -0.02 -0.05 -0.04 0.89 -0.33 2bqyA1 ASP 131 H 0.01 0.57 -0.11 -0.55 8.40 8.32 2bqyA1 ASP 131 HA 0.12 0.03 0.47 -0.75 4.63 4.49 2bqyA1 ASP 131 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 2bqyA1 ASP 131 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 2bqyA1 LYS 132 H -0.08 0.51 -0.14 -0.55 8.42 8.16 2bqyA1 LYS 132 HA 0.00 0.04 0.40 -0.75 4.32 4.01 2bqyA1 LYS 132 HB2 -0.23 0.02 0.10 -0.04 1.87 1.72 2bqyA1 LYS 132 HB3 -0.06 0.10 0.18 -0.04 1.79 1.96 2bqyA1 LYS 132 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.19 2bqyA1 LYS 132 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2bqyA1 LYS 132 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 2bqyA1 LYS 132 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2bqyA1 LYS 132 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 2bqyA1 LYS 132 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 2bqyA1 ILE 133 H 0.09 0.58 -0.09 -0.55 8.25 8.28 2bqyA1 ILE 133 HA 0.08 0.03 0.42 -0.75 4.18 3.94 2bqyA1 ILE 133 HB 0.32 0.08 0.12 -0.04 1.89 2.37 2bqyA1 ILE 133 HG12 0.06 -0.05 -0.05 -0.04 1.49 1.41 2bqyA1 ILE 133 HG13 0.05 0.15 0.08 -0.04 1.21 1.45 2bqyA1 ILE 133 HG23 0.44 -0.02 -0.18 -0.04 0.93 1.12 2bqyA1 ILE 133 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 2bqyA1 LYS 134 H 0.26 0.59 -0.16 -0.55 8.42 8.55 2bqyA1 LYS 134 HA 0.18 -0.02 0.37 -0.75 4.32 4.09 2bqyA1 LYS 134 HB2 0.21 -0.01 0.07 -0.04 1.87 2.11 2bqyA1 LYS 134 HB3 0.18 0.09 0.15 -0.04 1.79 2.17 2bqyA1 LYS 134 HG2 0.09 0.04 -0.20 -0.04 1.46 1.35 2bqyA1 LYS 134 HG3 0.02 -0.09 -0.03 -0.04 1.46 1.32 2bqyA1 LYS 134 HD2 0.03 0.08 -0.14 -0.04 1.69 1.62 2bqyA1 LYS 134 HD3 -0.03 -0.09 -0.10 -0.04 1.68 1.42 2bqyA1 LYS 134 HE2 0.19 0.05 -0.07 -0.04 2.99 3.11 2bqyA1 LYS 134 HE3 0.10 0.02 -0.05 -0.04 2.99 3.02 2bqyA1 HIS 135 H 0.22 0.64 -0.20 -0.55 8.41 8.52 2bqyA1 HIS 135 HA 0.05 0.02 0.39 -0.75 4.63 4.34 2bqyA1 HIS 135 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 2bqyA1 HIS 135 HB3 0.04 0.09 0.14 -0.04 3.20 3.42 2bqyA1 HIS 135 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.94 2bqyA1 HIS 135 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 2bqyA1 PHE 136 H 0.20 0.49 -0.27 -0.55 8.34 8.21 2bqyA1 PHE 136 HA -0.16 0.02 0.40 -0.75 4.62 4.12 2bqyA1 PHE 136 HB2 -0.18 0.08 0.13 -0.04 3.15 3.14 2bqyA1 PHE 136 HB3 -0.37 0.15 0.21 -0.04 3.06 3.01 2bqyA1 PHE 136 HD2 -1.04 0.02 -0.08 -0.04 7.28 6.14 2bqyA1 PHE 136 HE2 -1.04 -0.04 -0.20 -0.04 7.38 6.05 2bqyA1 PHE 136 HZ -1.51 0.02 -0.15 -0.04 7.32 5.64 2bqyA1 PHE 137 H 0.07 0.51 -0.11 -0.55 8.34 8.26 2bqyA1 PHE 137 HA -0.72 0.02 0.39 -0.75 4.62 3.56 2bqyA1 PHE 137 HB2 -0.06 0.12 0.08 -0.04 3.15 3.25 2bqyA1 PHE 137 HB3 -0.07 -0.06 -0.08 -0.04 3.06 2.81 2bqyA1 PHE 137 HD2 -0.19 0.10 -0.06 -0.04 7.28 7.09 2bqyA1 PHE 137 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 2bqyA1 PHE 137 HZ 0.23 -0.02 -0.11 -0.04 7.32 7.38 2bqyA1 GLU 138 H 0.03 0.44 -0.32 -0.55 8.60 8.19 2bqyA1 GLU 138 HA 0.06 0.01 0.37 -0.75 4.29 3.98 2bqyA1 GLU 138 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 2bqyA1 GLU 138 HB3 -0.06 0.08 0.10 -0.04 1.99 2.06 2bqyA1 GLU 138 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2bqyA1 GLU 138 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 2bqyA1 THR 139 H -0.16 0.23 -0.57 -0.55 8.28 7.24 2bqyA1 THR 139 HA -0.09 0.19 0.98 -0.75 4.39 4.72 2bqyA1 THR 139 HB -0.14 -0.10 0.08 -0.04 4.32 4.12 2bqyA1 THR 139 HG23 -0.26 -0.00 -0.18 -0.04 1.22 0.73 2bqyA1 TYR 140 H -0.13 0.62 0.17 -0.55 8.29 8.40 2bqyA1 TYR 140 HA -0.37 0.00 0.33 -0.75 4.56 3.77 2bqyA1 TYR 140 HB2 -0.86 -0.08 0.08 -0.04 3.06 2.16 2bqyA1 TYR 140 HB3 -1.63 0.21 0.10 -0.04 2.98 1.62 2bqyA1 TYR 140 HD2 -0.43 0.02 -0.02 -0.04 7.15 6.68 2bqyA1 TYR 140 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 2bqyA1 LYS 141 H -0.22 0.11 -0.77 -0.55 8.42 6.99 2bqyA1 LYS 141 HA -0.46 0.17 0.86 -0.75 4.32 4.14 2bqyA1 LYS 141 HB2 -0.34 0.01 -0.18 -0.04 1.87 1.31 2bqyA1 LYS 141 HB3 -0.30 0.05 -0.08 -0.04 1.79 1.42 2bqyA1 LYS 141 HG2 -0.73 0.06 -0.09 -0.04 1.46 0.66 2bqyA1 LYS 141 HG3 -1.56 -0.03 -0.28 -0.04 1.46 -0.46 2bqyA1 LYS 141 HD2 -0.32 -0.01 -0.07 -0.04 1.69 1.25 2bqyA1 LYS 141 HD3 -0.37 0.02 -0.08 -0.04 1.68 1.20 2bqyA1 LYS 141 HE2 -0.18 -0.01 -0.11 -0.04 2.99 2.64 2bqyA1 LYS 141 HE3 -0.22 0.03 -0.19 -0.04 2.99 2.56 2bqyA1 ASP 142 H -0.14 0.54 -0.06 -0.55 8.40 8.19 2bqyA1 ASP 142 HA -0.04 0.11 0.40 -0.75 4.63 4.35 2bqyA1 ASP 142 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.74 2bqyA1 ASP 142 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 2bqyA1 LEU 143 H -0.08 0.05 -0.19 -0.55 8.37 7.61 2bqyA1 LEU 143 HA 0.01 0.16 0.52 -0.75 4.35 4.29 2bqyA1 LEU 143 HB2 0.12 -0.06 -0.05 -0.04 1.64 1.62 2bqyA1 LEU 143 HB3 0.17 0.03 0.08 -0.04 1.64 1.88 2bqyA1 LEU 143 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 2bqyA1 LEU 143 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.80 2bqyA1 LEU 143 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2bqyA1 GLU 144 H -0.22 0.22 -0.61 -0.55 8.60 7.44 2bqyA1 GLU 144 HA -0.35 0.14 0.69 -0.75 4.29 4.01 2bqyA1 GLU 144 HB2 -0.36 0.07 0.11 -0.04 2.09 1.87 2bqyA1 GLU 144 HB3 -0.36 0.06 -0.02 -0.04 1.99 1.63 2bqyA1 GLU 144 HG2 -1.88 0.05 -0.02 -0.04 2.34 0.44 2bqyA1 GLU 144 HG3 -0.85 -0.13 -0.04 -0.04 2.34 1.27 2bqyA1 PRO 145 HA 0.01 -0.03 0.40 -0.51 4.44 4.31 2bqyA1 PRO 145 HB2 0.01 0.00 0.06 -0.04 2.28 2.32 2bqyA1 PRO 145 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2bqyA1 PRO 145 HG2 0.06 -0.00 0.11 -0.04 2.03 2.16 2bqyA1 PRO 145 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 2bqyA1 PRO 145 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 2bqyA1 PRO 145 HD3 0.10 0.46 0.43 -0.04 3.65 4.60 2bqyA1 ASN 146 H 0.03 0.10 0.18 -0.55 8.53 8.29 2bqyA1 ASN 146 HA 0.10 -0.02 0.34 -0.75 4.76 4.43 2bqyA1 ASN 146 HB2 0.02 0.17 -0.03 -0.04 2.88 2.99 2bqyA1 ASN 146 HB3 0.06 -0.03 0.19 -0.04 2.79 2.96 2bqyA1 ASN 146 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2bqyA1 ASN 146 HD22 0.04 0.02 0.06 -0.04 7.74 7.82 2bqyA1 LYS 147 H 0.05 0.42 -0.17 -0.55 8.42 8.16 2bqyA1 LYS 147 HA -0.11 0.03 0.90 -0.75 4.32 4.38 2bqyA1 LYS 147 HB2 -0.15 0.26 0.02 -0.04 1.87 1.95 2bqyA1 LYS 147 HB3 -0.20 -0.14 0.02 -0.04 1.79 1.43 2bqyA1 LYS 147 HG2 -0.14 -0.06 -0.02 -0.04 1.46 1.20 2bqyA1 LYS 147 HG3 -0.09 0.25 -0.36 -0.04 1.46 1.23 2bqyA1 LYS 147 HD2 -0.24 -0.04 -0.08 -0.04 1.69 1.30 2bqyA1 LYS 147 HD3 -0.21 -0.09 -0.04 -0.04 1.68 1.30 2bqyA1 LYS 147 HE2 -0.10 0.05 -0.07 -0.04 2.99 2.84 2bqyA1 LYS 147 HE3 -0.12 -0.05 -0.04 -0.04 2.99 2.73 2bqyA1 TRP 148 H -0.46 0.10 0.24 -0.55 7.97 7.30 2bqyA1 TRP 148 HA -0.09 0.15 0.44 -0.75 4.62 4.37 2bqyA1 TRP 148 HB2 -0.04 0.01 0.03 -0.04 3.23 3.19 2bqyA1 TRP 148 HB3 -0.06 0.20 -0.09 -0.04 3.23 3.24 2bqyA1 TRP 148 HD1 -0.05 0.03 -0.48 -0.04 7.22 6.68 2bqyA1 TRP 148 HE1 -0.03 0.07 -0.10 -0.04 10.20 10.10 2bqyA1 TRP 148 HE3 -0.02 0.05 -0.42 -0.04 7.59 7.15 2bqyA1 TRP 148 HZ2 -0.02 0.06 -0.17 -0.04 7.44 7.27 2bqyA1 TRP 148 HZ3 -0.02 0.01 -0.26 -0.04 7.13 6.81 2bqyA1 TRP 148 HH2 -0.02 0.00 -0.24 -0.04 7.19 6.90 2bqyA1 VAL 149 H 0.26 0.35 0.17 -0.55 8.24 8.46 2bqyA1 VAL 149 HA -0.04 0.24 0.88 -0.75 4.13 4.45 2bqyA1 VAL 149 HB 0.11 0.13 0.03 -0.04 2.12 2.35 2bqyA1 VAL 149 HG13 0.08 -0.06 -0.26 -0.04 0.97 0.68 2bqyA1 VAL 149 HG23 0.06 -0.04 -0.27 -0.04 0.95 0.67 2bqyA1 LYS 150 H 0.12 0.56 0.22 -0.55 8.42 8.77 2bqyA1 LYS 150 HA 0.12 0.17 0.84 -0.75 4.32 4.69 2bqyA1 LYS 150 HB2 0.33 0.01 0.12 -0.04 1.87 2.28 2bqyA1 LYS 150 HB3 0.12 0.02 0.06 -0.04 1.79 1.95 2bqyA1 LYS 150 HG2 0.08 0.02 0.03 -0.04 1.46 1.55 2bqyA1 LYS 150 HG3 0.26 0.11 -0.31 -0.04 1.46 1.48 2bqyA1 LYS 150 HD2 -0.17 0.01 -0.08 -0.04 1.69 1.41 2bqyA1 LYS 150 HD3 0.22 -0.01 -0.15 -0.04 1.68 1.70 2bqyA1 LYS 150 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 2bqyA1 LYS 150 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2bqyA1 VAL 151 H 0.05 0.19 0.01 -0.55 8.24 7.94 2bqyA1 VAL 151 HA -0.04 -0.06 0.59 -0.75 4.13 3.87 2bqyA1 VAL 151 HB 0.01 0.04 0.06 -0.04 2.12 2.19 2bqyA1 VAL 151 HG13 -0.12 0.00 -0.20 -0.04 0.97 0.60 2bqyA1 VAL 151 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2bqyA1 LYS 152 H -0.07 0.53 0.50 -0.55 8.42 8.83 2bqyA1 LYS 152 HA -0.01 0.12 0.68 -0.75 4.32 4.36 2bqyA1 LYS 152 HB2 -0.05 -0.01 0.16 -0.04 1.87 1.93 2bqyA1 LYS 152 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2bqyA1 LYS 152 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.27 2bqyA1 LYS 152 HG3 -0.01 -0.05 -0.10 -0.04 1.46 1.26 2bqyA1 LYS 152 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2bqyA1 LYS 152 HD3 0.01 0.07 -0.19 -0.04 1.68 1.53 2bqyA1 LYS 152 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 2bqyA1 LYS 152 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 2bqyA1 GLY 153 H -0.13 0.42 0.36 -0.55 8.43 8.53 2bqyA1 GLY 153 HA2 -0.12 0.03 0.30 -0.51 4.01 3.71 2bqyA1 GLY 153 HA3 -0.02 0.15 0.59 -0.51 4.01 4.22 2bqyA1 PHE 154 H 0.17 0.15 0.21 -0.55 8.34 8.31 2bqyA1 PHE 154 HA -0.00 0.29 1.10 -0.75 4.62 5.25 2bqyA1 PHE 154 HB2 0.01 -0.01 0.08 -0.04 3.15 3.19 2bqyA1 PHE 154 HB3 0.00 -0.05 0.04 -0.04 3.06 3.02 2bqyA1 PHE 154 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.15 2bqyA1 PHE 154 HE2 0.03 0.07 -0.08 -0.04 7.38 7.36 2bqyA1 PHE 154 HZ 0.07 0.01 -0.04 -0.04 7.32 7.31 2bqyA1 GLU 155 H 0.18 0.46 0.44 -0.55 8.60 9.14 2bqyA1 GLU 155 HA 0.07 0.12 0.82 -0.75 4.29 4.55 2bqyA1 GLU 155 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 2bqyA1 GLU 155 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 2bqyA1 GLU 155 HG2 0.04 0.21 -0.23 -0.04 2.34 2.32 2bqyA1 GLU 155 HG3 0.02 0.01 -0.31 -0.04 2.34 2.02 2bqyA1 ASN 156 H 0.04 0.17 0.18 -0.55 8.53 8.36 2bqyA1 ASN 156 HA 0.02 0.08 0.48 -0.75 4.76 4.59 2bqyA1 ASN 156 HB2 0.01 -0.11 0.31 -0.04 2.88 3.06 2bqyA1 ASN 156 HB3 0.02 0.11 0.23 -0.04 2.79 3.11 2bqyA1 ASN 156 HD21 0.01 0.08 0.04 -0.04 7.03 7.13 2bqyA1 ASN 156 HD22 0.02 0.08 0.09 -0.04 7.74 7.88 2bqyA1 LYS 157 H 0.01 0.15 0.24 -0.55 8.42 8.26 2bqyA1 LYS 157 HA 0.01 0.06 0.23 -0.75 4.32 3.86 2bqyA1 LYS 157 HB2 -0.00 0.14 0.11 -0.04 1.87 2.08 2bqyA1 LYS 157 HB3 0.00 -0.05 0.18 -0.04 1.79 1.88 2bqyA1 LYS 157 HG2 0.00 -0.08 -0.31 -0.04 1.46 1.04 2bqyA1 LYS 157 HG3 -0.00 -0.00 -0.16 -0.04 1.46 1.26 2bqyA1 LYS 157 HD2 -0.01 0.28 0.15 -0.04 1.69 2.07 2bqyA1 LYS 157 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 2bqyA1 LYS 157 HE2 -0.00 -0.12 -0.03 -0.04 2.99 2.79 2bqyA1 LYS 157 HE3 -0.00 0.10 0.02 -0.04 2.99 3.07 2bqyA1 GLU 158 H 0.01 0.10 -0.03 -0.55 8.60 8.14 2bqyA1 GLU 158 HA 0.00 0.12 0.39 -0.75 4.29 4.05 2bqyA1 GLU 158 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 2bqyA1 GLU 158 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 2bqyA1 GLU 158 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 2bqyA1 GLU 158 HG3 0.00 0.04 0.04 -0.04 2.34 2.39 2bqyA1 SER 159 H 0.01 0.05 -0.52 -0.55 8.46 7.46 2bqyA1 SER 159 HA 0.01 0.11 0.42 -0.75 4.49 4.27 2bqyA1 SER 159 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.89 2bqyA1 SER 159 HB3 0.02 0.17 -0.14 -0.04 3.93 3.94 2bqyA1 ALA 160 H 0.01 0.27 -0.26 -0.55 8.40 7.88 2bqyA1 ALA 160 HA 0.01 0.04 0.40 -0.75 4.34 4.03 2bqyA1 ALA 160 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2bqyA1 ILE 161 H 0.00 0.54 -0.14 -0.55 8.25 8.10 2bqyA1 ILE 161 HA -0.01 0.02 0.41 -0.75 4.18 3.85 2bqyA1 ILE 161 HB -0.00 0.15 0.12 -0.04 1.89 2.11 2bqyA1 ILE 161 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.45 2bqyA1 ILE 161 HG13 0.00 0.25 0.06 -0.04 1.21 1.48 2bqyA1 ILE 161 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2bqyA1 ILE 161 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2bqyA1 LYS 162 H -0.00 0.32 -0.34 -0.55 8.42 7.84 2bqyA1 LYS 162 HA -0.01 0.04 0.46 -0.75 4.32 4.07 2bqyA1 LYS 162 HB2 -0.00 0.14 0.10 -0.04 1.87 2.07 2bqyA1 LYS 162 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2bqyA1 LYS 162 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2bqyA1 LYS 162 HG3 -0.00 0.14 0.10 -0.04 1.46 1.66 2bqyA1 LYS 162 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 2bqyA1 LYS 162 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2bqyA1 LYS 162 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2bqyA1 LYS 162 HE3 0.00 0.03 -0.06 -0.04 2.99 2.93 2bqyA1 VAL 163 H -0.01 0.33 -0.24 -0.55 8.24 7.78 2bqyA1 VAL 163 HA -0.01 0.05 0.43 -0.75 4.13 3.85 2bqyA1 VAL 163 HB -0.01 0.12 0.16 -0.04 2.12 2.36 2bqyA1 VAL 163 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 2bqyA1 VAL 163 HG23 -0.01 0.07 0.02 -0.04 0.95 0.99 2bqyA1 LEU 164 H -0.01 0.55 -0.11 -0.55 8.37 8.25 2bqyA1 LEU 164 HA -0.03 0.02 0.41 -0.75 4.35 4.00 2bqyA1 LEU 164 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 2bqyA1 LEU 164 HB3 -0.02 0.07 0.21 -0.04 1.64 1.86 2bqyA1 LEU 164 HG -0.06 0.03 -0.27 -0.04 1.64 1.29 2bqyA1 LEU 164 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2bqyA1 LEU 164 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2bqyA1 GLU 165 H -0.03 0.72 0.04 -0.55 8.60 8.78 2bqyA1 GLU 165 HA -0.06 0.03 0.44 -0.75 4.29 3.95 2bqyA1 GLU 165 HB2 -0.02 0.07 0.18 -0.04 2.09 2.29 2bqyA1 GLU 165 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2bqyA1 GLU 165 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.33 2bqyA1 GLU 165 HG3 -0.02 0.05 0.13 -0.04 2.34 2.46 2bqyA1 LYS 166 H -0.02 0.52 -0.32 -0.55 8.42 8.05 2bqyA1 LYS 166 HA -0.01 0.02 0.52 -0.75 4.32 4.09 2bqyA1 LYS 166 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 2bqyA1 LYS 166 HB3 -0.01 0.13 0.20 -0.04 1.79 2.07 2bqyA1 LYS 166 HG2 -0.01 0.04 -0.30 -0.04 1.46 1.16 2bqyA1 LYS 166 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 2bqyA1 LYS 166 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2bqyA1 LYS 166 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2bqyA1 LYS 166 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2bqyA1 LYS 166 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2bqyA1 ALA 167 H -0.03 0.41 -0.21 -0.55 8.40 8.03 2bqyA1 ALA 167 HA -0.00 0.23 0.51 -0.75 4.34 4.32 2bqyA1 ALA 167 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.41 2bqyA1 ILE 168 H -0.07 0.41 -0.17 -0.55 8.25 7.87 2bqyA1 ILE 168 HA -0.11 0.16 0.62 -0.75 4.18 4.09 2bqyA1 ILE 168 HB -0.12 0.06 0.18 -0.04 1.89 1.97 2bqyA1 ILE 168 HG12 -0.82 0.08 -0.00 -0.04 1.49 0.71 2bqyA1 ILE 168 HG13 -0.25 0.14 0.01 -0.04 1.21 1.07 2bqyA1 ILE 168 HG23 -0.13 0.00 -0.08 -0.04 0.93 0.67 2bqyA1 ILE 168 HD13 -0.29 -0.04 -0.04 -0.04 0.88 0.47 2bqyA1 LYS 169 H -0.02 0.45 -0.05 -0.55 8.42 8.24 2bqyA1 LYS 169 HA 0.01 0.03 0.47 -0.75 4.32 4.08 2bqyA1 LYS 169 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 2bqyA1 LYS 169 HB3 -0.00 0.09 0.17 -0.04 1.79 2.01 2bqyA1 LYS 169 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 2bqyA1 LYS 169 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2bqyA1 LYS 169 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2bqyA1 LYS 169 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2bqyA1 LYS 169 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2bqyA1 LYS 169 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.93 2bqyA1 ALA 170 H 0.02 0.45 -0.16 -0.55 8.40 8.16 2bqyA1 ALA 170 HA 0.01 0.01 0.37 -0.75 4.34 3.98 2bqyA1 ALA 170 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 2bqyA1 TYR 171 H 0.14 0.24 -0.54 -0.55 8.29 7.58 2bqyA1 TYR 171 HA -0.00 0.08 0.47 -0.75 4.56 4.36 2bqyA1 TYR 171 HB2 0.00 -0.15 -0.24 -0.04 3.06 2.63 2bqyA1 TYR 171 HB3 0.00 0.25 -0.03 -0.04 2.98 3.16 2bqyA1 TYR 171 HD2 0.03 0.07 -0.20 -0.04 7.15 7.01 2bqyA1 TYR 171 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 2bqyA1 GLN 172 H 0.07 0.29 -0.17 -0.55 8.47 8.11 2bqyA1 GLN 172 HA -0.05 0.05 0.49 -0.75 4.36 4.10 2bqyA1 GLN 172 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 2bqyA1 GLN 172 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 2bqyA1 GLN 172 HG2 0.10 -0.04 0.03 -0.04 2.40 2.44 2bqyA1 GLN 172 HG3 0.12 0.22 0.07 -0.04 2.39 2.76 2bqyA1 GLN 172 HE21 0.05 -0.07 -0.03 -0.04 6.97 6.89 2bqyA1 GLN 172 HE22 0.10 0.01 -0.02 -0.04 7.69 7.75 2bqyA1 GLY 173 H -0.03 0.34 -0.34 -0.55 8.43 7.85 2bqyA1 GLY 173 HA2 -0.04 0.17 0.63 -0.51 4.01 4.27 2bqyA1 GLY 173 HA3 -0.03 -0.01 0.13 -0.51 4.01 3.59