============================================================================= 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. PHE 5 1.000 19.004 36.886 67.027 -99.200 -91.000 TYR 39 0.840 29.331 28.147 84.474 -99.200 -91.000 TYR 48 0.840 14.316 33.220 77.591 -99.200 -91.000 HIS 50 0.900 18.720 23.581 75.894 -99.200 -91.000 PHE 66 1.000 39.119 33.506 62.599 -99.200 -91.000 TYR 68 0.840 42.135 31.077 68.243 -99.200 -91.000 HIS 100 0.900 46.874 25.934 53.570 -99.200 -91.000 PHE 120 1.000 37.140 25.874 60.624 -99.200 -91.000 HIS 121 0.900 34.982 30.657 63.760 -99.200 -91.000 PHE 123 1.000 35.559 26.430 54.318 -99.200 -91.000 PHE 143 1.000 34.921 21.063 63.153 -99.200 -91.000 HIS 149 0.900 30.095 37.156 52.994 -99.200 -91.000 HIS 163 0.900 34.192 29.474 46.593 -99.200 -91.000 TYR 170 0.840 35.195 18.611 47.275 -99.200 -91.000 TYR 187 0.840 15.268 33.358 54.905 -99.200 -91.000 TYR 189 0.840 18.063 35.099 44.013 -99.200 -91.000 HIS 200 0.900 25.294 33.044 62.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdqB1 ILE 2 HA 0.07 0.04 0.24 -0.75 4.18 3.78 2bdqB1 ILE 2 HB 0.30 -0.08 -0.08 -0.04 1.89 1.99 2bdqB1 ILE 2 HG12 0.08 -0.04 0.00 -0.04 1.49 1.49 2bdqB1 ILE 2 HG13 0.10 -0.06 -0.06 -0.04 1.21 1.15 2bdqB1 ILE 2 HG23 0.20 -0.00 -0.40 -0.04 0.93 0.69 2bdqB1 ILE 2 HD13 0.05 0.01 0.02 -0.04 0.88 0.92 2bdqB1 LEU 3 H 0.05 0.67 0.30 -0.55 8.37 8.84 2bdqB1 LEU 3 HA 0.03 0.09 0.69 -0.75 4.35 4.40 2bdqB1 LEU 3 HB2 0.03 0.03 0.12 -0.04 1.64 1.77 2bdqB1 LEU 3 HB3 0.03 -0.05 0.19 -0.04 1.64 1.77 2bdqB1 LEU 3 HG 0.02 0.01 0.01 -0.04 1.64 1.64 2bdqB1 LEU 3 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2bdqB1 LEU 3 HD23 0.03 -0.01 -0.33 -0.04 0.89 0.54 2bdqB1 ARG 4 H -0.01 0.23 0.26 -0.55 8.46 8.39 2bdqB1 ARG 4 HA -0.05 0.21 1.04 -0.75 4.34 4.78 2bdqB1 ARG 4 HB2 -0.08 0.25 0.22 -0.04 1.90 2.24 2bdqB1 ARG 4 HB3 -0.12 -0.11 -0.10 -0.04 1.80 1.43 2bdqB1 ARG 4 HG2 -0.44 -0.05 -0.12 -0.04 1.67 1.02 2bdqB1 ARG 4 HG3 -0.22 0.12 -0.21 -0.04 1.67 1.32 2bdqB1 ARG 4 HD2 -0.34 -0.09 -0.17 -0.04 3.22 2.58 2bdqB1 ARG 4 HD3 -1.28 -0.05 -0.08 -0.04 3.22 1.76 2bdqB1 GLU 5 H 0.00 0.85 0.38 -0.55 8.60 9.29 2bdqB1 GLU 5 HA 0.05 0.32 1.01 -0.75 4.29 4.92 2bdqB1 GLU 5 HB2 0.08 0.01 -0.21 -0.04 2.09 1.93 2bdqB1 GLU 5 HB3 0.11 0.03 0.02 -0.04 1.99 2.10 2bdqB1 GLU 5 HG2 0.06 -0.13 -0.51 -0.04 2.34 1.72 2bdqB1 GLU 5 HG3 0.08 0.01 -0.48 -0.04 2.34 1.91 2bdqB1 PHE 6 H 0.14 0.61 0.35 -0.55 8.34 8.90 2bdqB1 PHE 6 HA -0.14 0.23 0.89 -0.75 4.62 4.84 2bdqB1 PHE 6 HB2 -0.06 -0.01 -0.00 -0.04 3.15 3.04 2bdqB1 PHE 6 HB3 -0.03 0.04 0.12 -0.04 3.06 3.14 2bdqB1 PHE 6 HD2 -0.04 -0.04 -0.08 -0.04 7.28 7.08 2bdqB1 PHE 6 HE2 -0.03 0.09 -0.03 -0.04 7.38 7.37 2bdqB1 PHE 6 HZ -0.02 -0.10 -0.00 -0.04 7.32 7.16 2bdqB1 CYS 7 H -0.67 0.38 0.11 -0.55 8.50 7.77 2bdqB1 CYS 7 HA -0.32 0.18 0.75 -0.75 4.58 4.43 2bdqB1 CYS 7 HB2 -0.79 -0.02 -0.06 -0.04 2.97 2.05 2bdqB1 CYS 7 HB3 -0.43 -0.15 -0.04 -0.04 2.97 2.31 2bdqB1 ALA 8 H -0.28 0.63 0.27 -0.55 8.40 8.47 2bdqB1 ALA 8 HA -0.38 0.13 0.94 -0.75 4.34 4.28 2bdqB1 ALA 8 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 2bdqB1 GLU 9 H -0.03 0.17 0.10 -0.55 8.60 8.30 2bdqB1 GLU 9 HA -0.03 0.39 0.86 -0.75 4.29 4.75 2bdqB1 GLU 9 HB2 -0.03 0.00 -0.04 -0.04 2.09 1.97 2bdqB1 GLU 9 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 2bdqB1 GLU 9 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 2bdqB1 GLU 9 HG3 -0.02 -0.12 0.07 -0.04 2.34 2.24 2bdqB1 ASN 10 H -0.01 0.55 0.21 -0.55 8.53 8.73 2bdqB1 ASN 10 HA -0.01 0.05 0.33 -0.75 4.76 4.37 2bdqB1 ASN 10 HB2 -0.01 0.19 0.09 -0.04 2.88 3.11 2bdqB1 ASN 10 HB3 -0.02 -0.10 0.23 -0.04 2.79 2.87 2bdqB1 ASN 10 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.96 2bdqB1 ASN 10 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 2bdqB1 LEU 11 H -0.03 0.12 0.15 -0.55 8.37 8.06 2bdqB1 LEU 11 HA -0.00 0.32 1.05 -0.75 4.35 4.97 2bdqB1 LEU 11 HB2 -0.18 0.04 0.16 -0.04 1.64 1.62 2bdqB1 LEU 11 HB3 -0.06 0.08 -0.05 -0.04 1.64 1.57 2bdqB1 LEU 11 HG -0.06 -0.12 0.07 -0.04 1.64 1.48 2bdqB1 LEU 11 HD13 -0.15 0.02 -0.10 -0.04 0.93 0.65 2bdqB1 LEU 11 HD23 -0.09 0.04 -0.08 -0.04 0.89 0.72 2bdqB1 THR 12 H -0.01 0.20 -0.12 -0.55 8.28 7.81 2bdqB1 THR 12 HA -0.04 0.10 0.39 -0.75 4.39 4.09 2bdqB1 THR 12 HB 0.02 0.02 0.10 -0.04 4.32 4.42 2bdqB1 THR 12 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2bdqB1 ASP 13 H 0.06 0.14 -0.15 -0.55 8.40 7.90 2bdqB1 ASP 13 HA 0.01 0.21 0.74 -0.75 4.63 4.83 2bdqB1 ASP 13 HB2 0.25 0.03 0.03 -0.04 2.71 2.97 2bdqB1 ASP 13 HB3 0.05 0.04 0.14 -0.04 2.70 2.90 2bdqB1 LEU 14 H 0.01 0.31 -0.52 -0.55 8.37 7.62 2bdqB1 LEU 14 HA 0.05 0.13 0.51 -0.75 4.35 4.28 2bdqB1 LEU 14 HB2 -0.04 0.12 0.03 -0.04 1.64 1.71 2bdqB1 LEU 14 HB3 0.22 0.07 -0.01 -0.04 1.64 1.88 2bdqB1 LEU 14 HG 0.07 -0.14 -0.02 -0.04 1.64 1.51 2bdqB1 LEU 14 HD13 0.07 0.02 -0.05 -0.04 0.93 0.92 2bdqB1 LEU 14 HD23 0.20 0.01 -0.14 -0.04 0.89 0.93 2bdqB1 THR 15 H -0.00 0.16 -0.19 -0.55 8.28 7.70 2bdqB1 THR 15 HA 0.24 0.13 0.32 -0.75 4.39 4.32 2bdqB1 THR 15 HB 0.05 0.02 0.06 -0.04 4.32 4.41 2bdqB1 THR 15 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 2bdqB1 ARG 16 H -0.02 0.11 -0.57 -0.55 8.46 7.43 2bdqB1 ARG 16 HA -0.02 0.22 0.84 -0.75 4.34 4.63 2bdqB1 ARG 16 HB2 -0.04 -0.07 -0.04 -0.04 1.90 1.71 2bdqB1 ARG 16 HB3 -0.10 0.01 -0.05 -0.04 1.80 1.62 2bdqB1 ARG 16 HG2 -0.04 -0.05 0.00 -0.04 1.67 1.54 2bdqB1 ARG 16 HG3 -0.05 0.01 0.10 -0.04 1.67 1.68 2bdqB1 ARG 16 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 2bdqB1 ARG 16 HD3 -0.02 0.13 0.05 -0.04 3.22 3.34 2bdqB1 LEU 17 H -0.03 0.38 -0.18 -0.55 8.37 8.00 2bdqB1 LEU 17 HA -0.12 -0.02 0.48 -0.75 4.35 3.93 2bdqB1 LEU 17 HB2 0.00 0.21 0.12 -0.04 1.64 1.93 2bdqB1 LEU 17 HB3 -0.03 0.04 -0.11 -0.04 1.64 1.50 2bdqB1 LEU 17 HG -0.21 -0.04 -0.03 -0.04 1.64 1.32 2bdqB1 LEU 17 HD13 -0.43 -0.05 -0.02 -0.04 0.93 0.40 2bdqB1 LEU 17 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.87 2bdqB1 ASP 18 H -0.06 0.13 0.20 -0.55 8.40 8.13 2bdqB1 ASP 18 HA -0.03 0.24 0.86 -0.75 4.63 4.95 2bdqB1 ASP 18 HB2 -0.03 0.14 -0.10 -0.04 2.71 2.68 2bdqB1 ASP 18 HB3 -0.03 -0.11 0.14 -0.04 2.70 2.66 2bdqB1 LYS 19 H -0.02 0.29 0.15 -0.55 8.42 8.28 2bdqB1 LYS 19 HA -0.01 0.46 0.43 -0.75 4.32 4.45 2bdqB1 LYS 19 HB2 -0.01 0.05 0.18 -0.04 1.87 2.06 2bdqB1 LYS 19 HB3 -0.01 0.24 0.14 -0.04 1.79 2.11 2bdqB1 LYS 19 HG2 -0.02 -0.14 0.11 -0.04 1.46 1.37 2bdqB1 LYS 19 HG3 -0.01 -0.07 -0.18 -0.04 1.46 1.16 2bdqB1 LYS 19 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.70 2bdqB1 LYS 19 HD3 -0.02 0.32 0.10 -0.04 1.68 2.04 2bdqB1 LYS 19 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2bdqB1 LYS 19 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 2bdqB1 ALA 20 H -0.01 -0.04 -0.53 -0.55 8.40 7.27 2bdqB1 ALA 20 HA -0.00 0.12 0.42 -0.75 4.34 4.12 2bdqB1 ALA 20 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.38 2bdqB1 ILE 21 H -0.02 0.29 -0.15 -0.55 8.25 7.83 2bdqB1 ILE 21 HA -0.00 0.24 0.95 -0.75 4.18 4.62 2bdqB1 ILE 21 HB -0.03 -0.03 -0.03 -0.04 1.89 1.76 2bdqB1 ILE 21 HG12 -0.02 -0.07 0.09 -0.04 1.49 1.45 2bdqB1 ILE 21 HG13 -0.04 0.00 0.10 -0.04 1.21 1.23 2bdqB1 ILE 21 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 2bdqB1 ILE 21 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.79 2bdqB1 ILE 22 H -0.02 0.54 0.22 -0.55 8.25 8.43 2bdqB1 ILE 22 HA -0.01 0.20 0.97 -0.75 4.18 4.58 2bdqB1 ILE 22 HB -0.03 -0.06 0.08 -0.04 1.89 1.84 2bdqB1 ILE 22 HG12 -0.03 0.06 -0.19 -0.04 1.49 1.29 2bdqB1 ILE 22 HG13 -0.06 -0.06 -0.23 -0.04 1.21 0.82 2bdqB1 ILE 22 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 2bdqB1 ILE 22 HD13 -0.15 -0.04 -0.08 -0.04 0.88 0.56 2bdqB1 SER 23 H 0.01 0.33 0.26 -0.55 8.46 8.52 2bdqB1 SER 23 HA 0.01 0.26 0.93 -0.75 4.49 4.95 2bdqB1 SER 23 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 2bdqB1 SER 23 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 2bdqB1 ARG 24 H 0.04 0.30 0.19 -0.55 8.46 8.44 2bdqB1 ARG 24 HA 0.06 0.30 0.77 -0.75 4.34 4.71 2bdqB1 ARG 24 HB2 0.04 0.03 -0.39 -0.04 1.90 1.54 2bdqB1 ARG 24 HB3 0.05 -0.06 -0.17 -0.04 1.80 1.58 2bdqB1 ARG 24 HG2 0.06 -0.02 -0.30 -0.04 1.67 1.37 2bdqB1 ARG 24 HG3 0.05 -0.02 -0.31 -0.04 1.67 1.36 2bdqB1 ARG 24 HD2 0.04 -0.00 -0.28 -0.04 3.22 2.94 2bdqB1 ARG 24 HD3 0.04 0.04 -0.20 -0.04 3.22 3.05 2bdqB1 VAL 25 H 0.07 0.59 0.23 -0.55 8.24 8.58 2bdqB1 VAL 25 HA 0.08 0.18 1.00 -0.75 4.13 4.65 2bdqB1 VAL 25 HB 0.20 -0.03 -0.05 -0.04 2.12 2.19 2bdqB1 VAL 25 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.94 2bdqB1 VAL 25 HG23 0.07 -0.02 -0.29 -0.04 0.95 0.67 2bdqB1 GLU 26 H -0.02 0.61 0.21 -0.55 8.60 8.86 2bdqB1 GLU 26 HA 0.05 0.24 0.86 -0.75 4.29 4.68 2bdqB1 GLU 26 HB2 0.18 -0.02 -0.07 -0.04 2.09 2.13 2bdqB1 GLU 26 HB3 0.08 -0.15 0.13 -0.04 1.99 2.01 2bdqB1 GLU 26 HG2 0.05 0.07 -0.31 -0.04 2.34 2.11 2bdqB1 GLU 26 HG3 0.07 0.06 -0.11 -0.04 2.34 2.32 2bdqB1 LEU 27 H 0.02 0.64 0.20 -0.55 8.37 8.68 2bdqB1 LEU 27 HA -0.02 0.04 0.74 -0.75 4.35 4.36 2bdqB1 LEU 27 HB2 0.00 0.03 -0.06 -0.04 1.64 1.57 2bdqB1 LEU 27 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 2bdqB1 LEU 27 HG -0.00 -0.00 -0.12 -0.04 1.64 1.47 2bdqB1 LEU 27 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.72 2bdqB1 LEU 27 HD23 -0.01 -0.04 -0.13 -0.04 0.89 0.66 2bdqB1 CYS 28 H -0.03 0.38 0.31 -0.55 8.50 8.62 2bdqB1 CYS 28 HA -0.01 0.15 0.57 -0.75 4.58 4.55 2bdqB1 CYS 28 HB2 -0.01 -0.09 0.25 -0.04 2.97 3.08 2bdqB1 CYS 28 HB3 0.00 0.16 0.03 -0.04 2.97 3.12 2bdqB1 ASP 29 H -0.01 0.56 0.22 -0.55 8.40 8.63 2bdqB1 ASP 29 HA -0.01 0.05 0.81 -0.75 4.63 4.72 2bdqB1 ASP 29 HB2 -0.01 -0.05 -0.07 -0.04 2.71 2.54 2bdqB1 ASP 29 HB3 -0.00 0.16 -0.13 -0.04 2.70 2.68 2bdqB1 ASN 30 H -0.01 0.14 0.13 -0.55 8.53 8.24 2bdqB1 ASN 30 HA -0.01 0.02 0.39 -0.75 4.76 4.40 2bdqB1 ASN 30 HB2 -0.00 0.05 -0.13 -0.04 2.88 2.75 2bdqB1 ASN 30 HB3 -0.01 0.13 -0.03 -0.04 2.79 2.84 2bdqB1 ASN 30 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2bdqB1 ASN 30 HD22 -0.00 0.07 -0.04 -0.04 7.74 7.73 2bdqB1 LEU 31 H -0.02 0.13 -0.09 -0.55 8.37 7.85 2bdqB1 LEU 31 HA -0.02 0.20 0.33 -0.75 4.35 4.11 2bdqB1 LEU 31 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 2bdqB1 LEU 31 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.58 2bdqB1 LEU 31 HG -0.04 -0.09 -0.25 -0.04 1.64 1.21 2bdqB1 LEU 31 HD13 -0.08 0.01 -0.26 -0.04 0.93 0.55 2bdqB1 LEU 31 HD23 -0.03 0.05 -0.26 -0.04 0.89 0.61 2bdqB1 ALA 32 H -0.01 -0.01 -0.33 -0.55 8.40 7.51 2bdqB1 ALA 32 HA -0.01 0.12 0.36 -0.75 4.34 4.06 2bdqB1 ALA 32 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2bdqB1 VAL 33 H -0.01 0.22 -0.41 -0.55 8.24 7.49 2bdqB1 VAL 33 HA -0.02 0.21 0.82 -0.75 4.13 4.39 2bdqB1 VAL 33 HB -0.02 -0.07 -0.02 -0.04 2.12 1.97 2bdqB1 VAL 33 HG13 -0.01 0.07 -0.12 -0.04 0.97 0.86 2bdqB1 VAL 33 HG23 -0.03 -0.01 0.14 -0.04 0.95 1.01 2bdqB1 GLY 34 H -0.01 0.32 -0.42 -0.55 8.43 7.77 2bdqB1 GLY 34 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 2bdqB1 GLY 34 HA3 -0.01 0.20 0.77 -0.51 4.01 4.46 2bdqB1 GLY 35 H -0.01 0.11 -0.14 -0.55 8.43 7.84 2bdqB1 GLY 35 HA2 -0.01 0.12 0.19 -0.51 4.01 3.80 2bdqB1 GLY 35 HA3 -0.01 0.16 0.69 -0.51 4.01 4.34 2bdqB1 THR 36 H -0.00 0.37 0.19 -0.55 8.28 8.29 2bdqB1 THR 36 HA 0.02 0.33 0.88 -0.75 4.39 4.86 2bdqB1 THR 36 HB 0.01 0.14 0.13 -0.04 4.32 4.56 2bdqB1 THR 36 HG23 0.01 -0.01 -0.33 -0.04 1.22 0.84 2bdqB1 THR 37 H 0.00 0.43 0.23 -0.55 8.28 8.40 2bdqB1 THR 37 HA 0.00 0.19 0.57 -0.75 4.39 4.41 2bdqB1 THR 37 HB 0.00 -0.05 0.11 -0.04 4.32 4.33 2bdqB1 THR 37 HG23 0.01 0.07 -0.05 -0.04 1.22 1.20 2bdqB1 PRO 38 HA 0.00 -0.04 0.44 -0.51 4.44 4.33 2bdqB1 PRO 38 HB2 -0.01 -0.07 -0.04 -0.04 2.28 2.11 2bdqB1 PRO 38 HB3 -0.01 -0.03 -0.19 -0.04 2.02 1.75 2bdqB1 PRO 38 HG2 -0.01 0.06 -0.06 -0.04 2.03 1.97 2bdqB1 PRO 38 HG3 -0.01 0.07 -0.19 -0.04 2.03 1.86 2bdqB1 PRO 38 HD2 -0.00 0.14 0.27 -0.04 3.68 4.04 2bdqB1 PRO 38 HD3 -0.00 0.24 0.30 -0.04 3.65 4.14 2bdqB1 SER 39 H 0.01 -0.00 0.12 -0.55 8.46 8.04 2bdqB1 SER 39 HA 0.04 0.20 0.39 -0.75 4.49 4.37 2bdqB1 SER 39 HB2 0.05 0.01 0.17 -0.04 3.95 4.13 2bdqB1 SER 39 HB3 0.02 0.08 0.15 -0.04 3.93 4.14 2bdqB1 TYR 40 H 0.16 0.17 0.17 -0.55 8.29 8.23 2bdqB1 TYR 40 HA -0.01 0.20 0.40 -0.75 4.56 4.40 2bdqB1 TYR 40 HB2 -0.00 0.07 0.14 -0.04 3.06 3.22 2bdqB1 TYR 40 HB3 -0.00 -0.08 0.14 -0.04 2.98 2.99 2bdqB1 TYR 40 HD2 -0.00 -0.02 -0.13 -0.04 7.15 6.96 2bdqB1 TYR 40 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 2bdqB1 GLY 41 H 0.15 0.07 -0.06 -0.55 8.43 8.05 2bdqB1 GLY 41 HA2 0.09 0.13 0.37 -0.51 4.01 4.08 2bdqB1 GLY 41 HA3 0.06 0.05 0.27 -0.51 4.01 3.88 2bdqB1 VAL 42 H 0.01 0.03 -0.40 -0.55 8.24 7.33 2bdqB1 VAL 42 HA -0.03 0.03 0.37 -0.75 4.13 3.75 2bdqB1 VAL 42 HB -0.01 0.10 0.03 -0.04 2.12 2.19 2bdqB1 VAL 42 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.74 2bdqB1 VAL 42 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2bdqB1 ILE 43 H -0.07 0.45 -0.24 -0.55 8.25 7.84 2bdqB1 ILE 43 HA -0.07 0.01 0.36 -0.75 4.18 3.73 2bdqB1 ILE 43 HB -0.20 0.06 0.11 -0.04 1.89 1.82 2bdqB1 ILE 43 HG12 -0.04 -0.04 -0.04 -0.04 1.49 1.32 2bdqB1 ILE 43 HG13 -0.04 0.07 -0.11 -0.04 1.21 1.09 2bdqB1 ILE 43 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.66 2bdqB1 ILE 43 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.72 2bdqB1 LYS 44 H -0.22 0.50 -0.07 -0.55 8.42 8.08 2bdqB1 LYS 44 HA -0.15 0.17 0.44 -0.75 4.32 4.03 2bdqB1 LYS 44 HB2 -0.34 0.02 0.09 -0.04 1.87 1.59 2bdqB1 LYS 44 HB3 -0.12 -0.02 0.15 -0.04 1.79 1.76 2bdqB1 LYS 44 HG2 -0.03 -0.02 -0.27 -0.04 1.46 1.10 2bdqB1 LYS 44 HG3 -0.06 0.06 0.01 -0.04 1.46 1.43 2bdqB1 LYS 44 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 2bdqB1 LYS 44 HD3 0.05 -0.07 -0.02 -0.04 1.68 1.60 2bdqB1 LYS 44 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2bdqB1 LYS 44 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2bdqB1 GLU 45 H -0.05 0.52 -0.05 -0.55 8.60 8.47 2bdqB1 GLU 45 HA -0.01 0.08 0.46 -0.75 4.29 4.07 2bdqB1 GLU 45 HB2 -0.03 0.01 0.10 -0.04 2.09 2.12 2bdqB1 GLU 45 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.91 2bdqB1 GLU 45 HG2 -0.01 0.12 0.10 -0.04 2.34 2.51 2bdqB1 GLU 45 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.23 2bdqB1 ALA 46 H -0.04 0.60 -0.14 -0.55 8.40 8.27 2bdqB1 ALA 46 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 2bdqB1 ALA 46 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.38 2bdqB1 ASN 47 H -0.10 0.60 -0.14 -0.55 8.53 8.34 2bdqB1 ASN 47 HA -0.34 -0.02 0.37 -0.75 4.76 4.02 2bdqB1 ASN 47 HB2 -0.15 0.12 0.18 -0.04 2.88 2.99 2bdqB1 ASN 47 HB3 -0.37 0.06 0.00 -0.04 2.79 2.44 2bdqB1 ASN 47 HD21 -0.06 -0.17 -0.08 -0.04 7.03 6.68 2bdqB1 ASN 47 HD22 -0.07 0.49 -0.17 -0.04 7.74 7.95 2bdqB1 GLN 48 H -0.08 0.41 -0.20 -0.55 8.47 8.05 2bdqB1 GLN 48 HA -0.01 0.07 0.47 -0.75 4.36 4.14 2bdqB1 GLN 48 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 2bdqB1 GLN 48 HB3 0.02 0.02 0.14 -0.04 2.02 2.17 2bdqB1 GLN 48 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.22 2bdqB1 GLN 48 HG3 0.03 -0.00 0.05 -0.04 2.39 2.43 2bdqB1 GLN 48 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 2bdqB1 GLN 48 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 2bdqB1 TYR 49 H 0.10 0.57 -0.13 -0.55 8.29 8.28 2bdqB1 TYR 49 HA -0.01 0.00 0.43 -0.75 4.56 4.23 2bdqB1 TYR 49 HB2 -0.02 0.00 0.12 -0.04 3.06 3.12 2bdqB1 TYR 49 HB3 -0.03 0.04 0.19 -0.04 2.98 3.13 2bdqB1 TYR 49 HD2 -0.01 0.00 -0.10 -0.04 7.15 7.00 2bdqB1 TYR 49 HE2 -0.01 0.03 -0.17 -0.04 6.85 6.66 2bdqB1 LEU 50 H 0.06 0.84 0.01 -0.55 8.37 8.73 2bdqB1 LEU 50 HA -0.04 0.01 0.44 -0.75 4.35 4.00 2bdqB1 LEU 50 HB2 -0.04 0.08 0.06 -0.04 1.64 1.69 2bdqB1 LEU 50 HB3 0.05 0.08 -0.11 -0.04 1.64 1.62 2bdqB1 LEU 50 HG 0.16 -0.01 0.02 -0.04 1.64 1.77 2bdqB1 LEU 50 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.74 2bdqB1 LEU 50 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.85 2bdqB1 HIS 51 H -0.08 0.66 -0.06 -0.55 8.41 8.39 2bdqB1 HIS 51 HA -0.02 0.03 0.44 -0.75 4.63 4.32 2bdqB1 HIS 51 HB2 -0.01 0.06 0.19 -0.04 3.26 3.46 2bdqB1 HIS 51 HB3 -0.01 -0.09 0.03 -0.04 3.20 3.09 2bdqB1 HIS 51 HD2 -0.00 0.14 0.04 -0.04 6.97 7.10 2bdqB1 HIS 51 HE1 -0.01 0.38 0.12 -0.04 7.75 8.19 2bdqB1 GLU 52 H 0.00 0.42 -0.41 -0.55 8.60 8.07 2bdqB1 GLU 52 HA -0.01 -0.02 0.41 -0.75 4.29 3.91 2bdqB1 GLU 52 HB2 -0.03 0.15 0.19 -0.04 2.09 2.36 2bdqB1 GLU 52 HB3 -0.17 0.20 0.16 -0.04 1.99 2.14 2bdqB1 GLU 52 HG2 -0.09 -0.02 -0.06 -0.04 2.34 2.13 2bdqB1 GLU 52 HG3 -0.04 -0.06 0.09 -0.04 2.34 2.29 2bdqB1 LYS 53 H -0.12 0.34 -0.36 -0.55 8.42 7.72 2bdqB1 LYS 53 HA -0.09 0.06 0.66 -0.75 4.32 4.19 2bdqB1 LYS 53 HB2 -0.13 0.07 0.06 -0.04 1.87 1.83 2bdqB1 LYS 53 HB3 -0.10 -0.10 0.14 -0.04 1.79 1.69 2bdqB1 LYS 53 HG2 -0.22 -0.06 -0.00 -0.04 1.46 1.14 2bdqB1 LYS 53 HG3 -0.45 0.11 0.01 -0.04 1.46 1.09 2bdqB1 LYS 53 HD2 -0.65 -0.09 -0.05 -0.04 1.69 0.86 2bdqB1 LYS 53 HD3 -0.29 -0.03 -0.07 -0.04 1.68 1.25 2bdqB1 LYS 53 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2bdqB1 LYS 53 HE3 -0.09 -0.08 0.03 -0.04 2.99 2.80 2bdqB1 GLY 54 H -0.01 0.44 -0.55 -0.55 8.43 7.76 2bdqB1 GLY 54 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2bdqB1 GLY 54 HA3 -0.01 -0.04 0.44 -0.51 4.01 3.89 2bdqB1 ILE 55 H 0.05 0.47 -0.05 -0.55 8.25 8.17 2bdqB1 ILE 55 HA 0.03 0.25 0.94 -0.75 4.18 4.64 2bdqB1 ILE 55 HB 0.02 0.07 -0.24 -0.04 1.89 1.70 2bdqB1 ILE 55 HG12 0.06 0.15 -0.44 -0.04 1.49 1.22 2bdqB1 ILE 55 HG13 0.05 0.15 -0.68 -0.04 1.21 0.68 2bdqB1 ILE 55 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.72 2bdqB1 ILE 55 HD13 0.06 -0.04 -0.41 -0.04 0.88 0.44 2bdqB1 SER 56 H 0.05 0.51 0.27 -0.55 8.46 8.74 2bdqB1 SER 56 HA 0.14 0.10 0.53 -0.75 4.49 4.50 2bdqB1 SER 56 HB2 0.05 -0.01 0.08 -0.04 3.95 4.02 2bdqB1 SER 56 HB3 0.05 -0.04 0.02 -0.04 3.93 3.93 2bdqB1 VAL 57 H 0.13 0.18 0.22 -0.55 8.24 8.22 2bdqB1 VAL 57 HA 0.05 0.24 1.07 -0.75 4.13 4.74 2bdqB1 VAL 57 HB 0.02 -0.04 0.19 -0.04 2.12 2.24 2bdqB1 VAL 57 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 2bdqB1 VAL 57 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.72 2bdqB1 ALA 58 H 0.04 0.72 0.32 -0.55 8.40 8.93 2bdqB1 ALA 58 HA 0.03 0.18 0.83 -0.75 4.34 4.62 2bdqB1 ALA 58 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.29 2bdqB1 VAL 59 H 0.01 0.75 0.25 -0.55 8.24 8.71 2bdqB1 VAL 59 HA 0.01 0.20 0.70 -0.75 4.13 4.28 2bdqB1 VAL 59 HB -0.00 0.08 0.18 -0.04 2.12 2.33 2bdqB1 VAL 59 HG13 -0.01 0.01 0.06 -0.04 0.97 0.98 2bdqB1 VAL 59 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2bdqB1 ILE 61 HA 0.00 -0.19 0.13 -0.75 4.18 3.37 2bdqB1 ILE 61 HB 0.01 0.03 0.14 -0.04 1.89 2.03 2bdqB1 ILE 61 HG12 0.01 0.15 -0.28 -0.04 1.49 1.33 2bdqB1 ILE 61 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.03 2bdqB1 ILE 61 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.62 2bdqB1 ILE 61 HD13 -0.00 -0.04 -0.29 -0.04 0.88 0.50 2bdqB1 ARG 62 H 0.00 0.04 0.07 -0.55 8.46 8.02 2bdqB1 ARG 62 HA -0.02 0.15 0.69 -0.75 4.34 4.40 2bdqB1 ARG 62 HB2 0.12 0.14 -0.17 -0.04 1.90 1.95 2bdqB1 ARG 62 HB3 0.05 -0.11 0.18 -0.04 1.80 1.88 2bdqB1 ARG 62 HG2 0.12 -0.01 0.01 -0.04 1.67 1.75 2bdqB1 ARG 62 HG3 0.32 -0.01 0.12 -0.04 1.67 2.05 2bdqB1 ARG 62 HD2 0.09 -0.06 -0.03 -0.04 3.22 3.18 2bdqB1 ARG 62 HD3 0.04 0.37 0.02 -0.04 3.22 3.61 2bdqB1 PRO 63 HA -0.03 0.03 0.49 -0.51 4.44 4.42 2bdqB1 PRO 63 HB2 -0.04 -0.06 0.10 -0.04 2.28 2.24 2bdqB1 PRO 63 HB3 -0.11 0.07 0.16 -0.04 2.02 2.09 2bdqB1 PRO 63 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.02 2bdqB1 PRO 63 HG3 -0.49 -0.00 0.01 -0.04 2.03 1.51 2bdqB1 PRO 63 HD2 -0.30 0.21 0.21 -0.04 3.68 3.75 2bdqB1 PRO 63 HD3 -0.38 0.19 0.08 -0.04 3.65 3.50 2bdqB1 ARG 64 H 0.06 0.33 -0.27 -0.55 8.46 8.03 2bdqB1 ARG 64 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 2bdqB1 ARG 64 HB2 0.02 -0.10 0.15 -0.04 1.90 1.93 2bdqB1 ARG 64 HB3 0.02 0.16 0.27 -0.04 1.80 2.22 2bdqB1 ARG 64 HG2 0.06 -0.06 -0.21 -0.04 1.67 1.42 2bdqB1 ARG 64 HG3 0.13 -0.10 -0.34 -0.04 1.67 1.32 2bdqB1 ARG 64 HD2 0.03 0.56 -0.23 -0.04 3.22 3.55 2bdqB1 ARG 64 HD3 0.02 -0.11 -0.05 -0.04 3.22 3.04 2bdqB1 GLY 65 H -0.00 -0.01 0.10 -0.55 8.43 7.97 2bdqB1 GLY 65 HA2 -0.04 0.30 0.58 -0.51 4.01 4.35 2bdqB1 GLY 65 HA3 -0.04 -0.07 0.36 -0.51 4.01 3.76 2bdqB1 GLY 66 H -0.12 0.17 0.19 -0.55 8.43 8.12 2bdqB1 GLY 66 HA2 -0.15 -0.02 0.34 -0.51 4.01 3.67 2bdqB1 GLY 66 HA3 -0.13 0.03 0.68 -0.51 4.01 4.08 2bdqB1 ASN 67 H -0.20 0.02 0.14 -0.55 8.53 7.95 2bdqB1 ASN 67 HA -0.40 0.04 0.32 -0.75 4.76 3.97 2bdqB1 ASN 67 HB2 -0.18 0.06 0.09 -0.04 2.88 2.81 2bdqB1 ASN 67 HB3 -0.24 -0.38 0.05 -0.04 2.79 2.17 2bdqB1 ASN 67 HD21 -0.07 0.02 0.05 -0.04 7.03 6.98 2bdqB1 ASN 67 HD22 -0.09 0.04 0.06 -0.04 7.74 7.71 2bdqB1 PHE 68 H -0.21 0.09 0.11 -0.55 8.34 7.77 2bdqB1 PHE 68 HA -0.55 0.31 0.76 -0.75 4.62 4.38 2bdqB1 PHE 68 HB2 -0.06 -0.07 0.01 -0.04 3.15 2.99 2bdqB1 PHE 68 HB3 -0.03 0.03 0.08 -0.04 3.06 3.10 2bdqB1 PHE 68 HD2 0.11 0.02 0.01 -0.04 7.28 7.37 2bdqB1 PHE 68 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2bdqB1 PHE 68 HZ -0.05 -0.02 0.00 -0.04 7.32 7.20 2bdqB1 VAL 69 H -0.31 0.06 -0.15 -0.55 8.24 7.29 2bdqB1 VAL 69 HA -0.10 0.35 0.88 -0.75 4.13 4.50 2bdqB1 VAL 69 HB -0.10 -0.04 0.16 -0.04 2.12 2.10 2bdqB1 VAL 69 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 2bdqB1 VAL 69 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 2bdqB1 TYR 70 H -0.04 0.23 0.02 -0.55 8.29 7.95 2bdqB1 TYR 70 HA 0.02 0.12 0.74 -0.75 4.56 4.69 2bdqB1 TYR 70 HB2 0.05 0.01 -0.03 -0.04 3.06 3.05 2bdqB1 TYR 70 HB3 0.03 -0.04 -0.07 -0.04 2.98 2.86 2bdqB1 TYR 70 HD2 0.05 -0.07 -0.08 -0.04 7.15 7.02 2bdqB1 TYR 70 HE2 0.09 0.18 0.02 -0.04 6.85 7.10 2bdqB1 ASN 71 H 0.14 0.10 0.15 -0.55 8.53 8.38 2bdqB1 ASN 71 HA 0.06 0.20 0.63 -0.75 4.76 4.89 2bdqB1 ASN 71 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 2bdqB1 ASN 71 HB3 0.04 0.11 0.09 -0.04 2.79 3.00 2bdqB1 ASN 71 HD21 0.04 0.05 0.02 -0.04 7.03 7.09 2bdqB1 ASN 71 HD22 0.03 0.08 0.04 -0.04 7.74 7.85 2bdqB1 ASP 72 H 0.04 0.18 0.15 -0.55 8.40 8.23 2bdqB1 ASP 72 HA 0.04 0.15 0.35 -0.75 4.63 4.42 2bdqB1 ASP 72 HB2 0.03 -0.05 0.15 -0.04 2.71 2.79 2bdqB1 ASP 72 HB3 0.02 0.08 0.01 -0.04 2.70 2.78 2bdqB1 LEU 73 H 0.03 0.07 -0.13 -0.55 8.37 7.79 2bdqB1 LEU 73 HA 0.01 0.13 0.41 -0.75 4.35 4.15 2bdqB1 LEU 73 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 2bdqB1 LEU 73 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 2bdqB1 LEU 73 HG 0.01 0.03 0.04 -0.04 1.64 1.68 2bdqB1 LEU 73 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2bdqB1 LEU 73 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 2bdqB1 GLU 74 H 0.05 0.06 -0.26 -0.55 8.60 7.90 2bdqB1 GLU 74 HA -0.01 0.08 0.47 -0.75 4.29 4.08 2bdqB1 GLU 74 HB2 0.13 -0.03 0.11 -0.04 2.09 2.26 2bdqB1 GLU 74 HB3 0.01 0.09 -0.00 -0.04 1.99 2.04 2bdqB1 GLU 74 HG2 0.06 0.09 -0.00 -0.04 2.34 2.45 2bdqB1 GLU 74 HG3 0.05 -0.09 -0.01 -0.04 2.34 2.25 2bdqB1 LEU 75 H 0.04 0.35 -0.27 -0.55 8.37 7.94 2bdqB1 LEU 75 HA -0.04 0.09 0.42 -0.75 4.35 4.06 2bdqB1 LEU 75 HB2 0.04 0.07 0.08 -0.04 1.64 1.78 2bdqB1 LEU 75 HB3 0.03 0.04 -0.01 -0.04 1.64 1.65 2bdqB1 LEU 75 HG 0.11 0.04 -0.24 -0.04 1.64 1.52 2bdqB1 LEU 75 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 2bdqB1 LEU 75 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 2bdqB1 ARG 76 H 0.01 0.27 -0.26 -0.55 8.46 7.92 2bdqB1 ARG 76 HA 0.00 0.05 0.40 -0.75 4.34 4.04 2bdqB1 ARG 76 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 2bdqB1 ARG 76 HB3 0.00 0.13 0.19 -0.04 1.80 2.08 2bdqB1 ARG 76 HG2 0.00 -0.07 -0.03 -0.04 1.67 1.53 2bdqB1 ARG 76 HG3 0.00 0.01 -0.23 -0.04 1.67 1.40 2bdqB1 ARG 76 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2bdqB1 ARG 76 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2bdqB1 ILE 77 H -0.02 0.28 -0.33 -0.55 8.25 7.63 2bdqB1 ILE 77 HA -0.01 -0.01 0.33 -0.75 4.18 3.73 2bdqB1 ILE 77 HB -0.04 0.22 0.21 -0.04 1.89 2.24 2bdqB1 ILE 77 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2bdqB1 ILE 77 HG13 -0.01 0.15 0.07 -0.04 1.21 1.38 2bdqB1 ILE 77 HG23 -0.03 -0.02 0.10 -0.04 0.93 0.94 2bdqB1 ILE 77 HD13 -0.00 -0.04 -0.00 -0.04 0.88 0.79 2bdqB1 GLU 79 HA -0.00 -0.04 0.32 -0.75 4.29 3.82 2bdqB1 GLU 79 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2bdqB1 GLU 79 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 2bdqB1 GLU 79 HG2 0.00 -0.05 -0.22 -0.04 2.34 2.04 2bdqB1 GLU 79 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 2bdqB1 GLU 80 H -0.00 0.56 -0.99 -0.55 8.60 7.62 2bdqB1 GLU 80 HA 0.01 -0.01 0.48 -0.75 4.29 4.01 2bdqB1 GLU 80 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2bdqB1 GLU 80 HB3 0.00 0.13 0.21 -0.04 1.99 2.30 2bdqB1 GLU 80 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 2bdqB1 GLU 80 HG3 0.02 -0.06 -0.11 -0.04 2.34 2.15 2bdqB1 ASP 81 H -0.00 0.76 0.27 -0.55 8.40 8.88 2bdqB1 ASP 81 HA 0.03 -0.03 0.44 -0.75 4.63 4.33 2bdqB1 ASP 81 HB2 -0.01 0.09 -0.03 -0.04 2.71 2.72 2bdqB1 ASP 81 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.62 2bdqB1 ILE 82 H -0.00 0.21 -0.51 -0.55 8.25 7.40 2bdqB1 ILE 82 HA -0.00 0.06 0.41 -0.75 4.18 3.89 2bdqB1 ILE 82 HB -0.00 0.15 0.06 -0.04 1.89 2.05 2bdqB1 ILE 82 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 2bdqB1 ILE 82 HG13 -0.01 -0.09 -0.14 -0.04 1.21 0.93 2bdqB1 ILE 82 HG23 -0.01 0.03 -0.35 -0.04 0.93 0.56 2bdqB1 ILE 82 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 2bdqB1 LEU 83 H 0.01 0.48 -0.07 -0.55 8.37 8.24 2bdqB1 LEU 83 HA 0.01 0.14 0.42 -0.75 4.35 4.16 2bdqB1 LEU 83 HB2 0.02 0.14 0.26 -0.04 1.64 2.01 2bdqB1 LEU 83 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 2bdqB1 LEU 83 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 2bdqB1 LEU 83 HD13 0.01 0.03 0.07 -0.04 0.93 0.99 2bdqB1 LEU 83 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 2bdqB1 ARG 84 H 0.05 0.44 -0.18 -0.55 8.46 8.21 2bdqB1 ARG 84 HA 0.11 0.01 0.47 -0.75 4.34 4.18 2bdqB1 ARG 84 HB2 0.10 0.12 0.15 -0.04 1.90 2.22 2bdqB1 ARG 84 HB3 0.14 -0.04 -0.04 -0.04 1.80 1.82 2bdqB1 ARG 84 HG2 0.25 -0.08 0.01 -0.04 1.67 1.81 2bdqB1 ARG 84 HG3 0.48 -0.04 0.02 -0.04 1.67 2.09 2bdqB1 ARG 84 HD2 0.07 0.21 0.05 -0.04 3.22 3.51 2bdqB1 ARG 84 HD3 0.05 -0.07 -0.01 -0.04 3.22 3.16 2bdqB1 ALA 85 H 0.01 0.56 -0.16 -0.55 8.40 8.27 2bdqB1 ALA 85 HA -0.05 -0.07 0.31 -0.75 4.34 3.78 2bdqB1 ALA 85 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2bdqB1 VAL 86 H 0.00 0.57 -0.25 -0.55 8.24 8.00 2bdqB1 VAL 86 HA 0.00 0.08 0.54 -0.75 4.13 4.00 2bdqB1 VAL 86 HB -0.00 0.06 0.06 -0.04 2.12 2.20 2bdqB1 VAL 86 HG13 0.01 0.07 0.15 -0.04 0.97 1.15 2bdqB1 VAL 86 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2bdqB1 GLU 87 H 0.02 0.52 -0.04 -0.55 8.60 8.55 2bdqB1 GLU 87 HA 0.02 0.04 0.45 -0.75 4.29 4.04 2bdqB1 GLU 87 HB2 0.04 -0.10 0.14 -0.04 2.09 2.13 2bdqB1 GLU 87 HB3 0.04 0.08 0.17 -0.04 1.99 2.24 2bdqB1 GLU 87 HG2 0.07 0.15 0.24 -0.04 2.34 2.76 2bdqB1 GLU 87 HG3 0.06 -0.02 -0.26 -0.04 2.34 2.08 2bdqB1 LEU 88 H -0.02 0.38 -0.58 -0.55 8.37 7.61 2bdqB1 LEU 88 HA -0.04 0.06 0.63 -0.75 4.35 4.24 2bdqB1 LEU 88 HB2 -0.12 0.11 0.01 -0.04 1.64 1.60 2bdqB1 LEU 88 HB3 -0.15 -0.08 0.04 -0.04 1.64 1.42 2bdqB1 LEU 88 HG -0.18 0.12 -0.07 -0.04 1.64 1.47 2bdqB1 LEU 88 HD13 -0.80 -0.07 -0.10 -0.04 0.93 -0.08 2bdqB1 LEU 88 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.58 2bdqB1 GLU 89 H 0.01 0.44 -0.54 -0.55 8.60 7.97 2bdqB1 GLU 89 HA 0.03 0.13 0.32 -0.75 4.29 4.03 2bdqB1 GLU 89 HB2 0.10 0.12 -0.05 -0.04 2.09 2.23 2bdqB1 GLU 89 HB3 0.12 -0.05 0.17 -0.04 1.99 2.18 2bdqB1 GLU 89 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2bdqB1 GLU 89 HG3 0.03 0.04 -0.26 -0.04 2.34 2.10 2bdqB1 SER 90 H 0.01 0.42 0.00 -0.55 8.46 8.35 2bdqB1 SER 90 HA 0.04 -0.03 0.52 -0.75 4.49 4.27 2bdqB1 SER 90 HB2 0.00 0.02 -0.07 -0.04 3.95 3.87 2bdqB1 SER 90 HB3 0.01 -0.05 0.11 -0.04 3.93 3.95 2bdqB1 ASP 91 H 0.08 0.23 0.39 -0.55 8.40 8.56 2bdqB1 ASP 91 HA 0.03 0.17 0.71 -0.75 4.63 4.79 2bdqB1 ASP 91 HB2 0.07 -0.04 0.17 -0.04 2.71 2.87 2bdqB1 ASP 91 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 2bdqB1 ALA 92 H 0.03 0.24 0.25 -0.55 8.40 8.37 2bdqB1 ALA 92 HA -0.01 0.33 0.60 -0.75 4.34 4.50 2bdqB1 ALA 92 HB3 0.02 -0.02 -0.17 -0.04 1.41 1.20 2bdqB1 LEU 93 H -0.02 0.60 0.26 -0.55 8.37 8.66 2bdqB1 LEU 93 HA 0.00 0.22 0.97 -0.75 4.35 4.79 2bdqB1 LEU 93 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.61 2bdqB1 LEU 93 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 2bdqB1 LEU 93 HG -0.03 0.02 -0.27 -0.04 1.64 1.32 2bdqB1 LEU 93 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 2bdqB1 LEU 93 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2bdqB1 VAL 94 H 0.03 0.79 0.21 -0.55 8.24 8.71 2bdqB1 VAL 94 HA 0.05 0.22 0.93 -0.75 4.13 4.57 2bdqB1 VAL 94 HB 0.07 0.06 -0.24 -0.04 2.12 1.97 2bdqB1 VAL 94 HG13 0.11 -0.03 -0.29 -0.04 0.97 0.72 2bdqB1 VAL 94 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.58 2bdqB1 LEU 95 H -0.04 0.65 0.35 -0.55 8.37 8.78 2bdqB1 LEU 95 HA 0.00 0.31 0.73 -0.75 4.35 4.64 2bdqB1 LEU 95 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.63 2bdqB1 LEU 95 HB3 0.00 0.09 -0.20 -0.04 1.64 1.49 2bdqB1 LEU 95 HG 0.07 -0.09 -0.29 -0.04 1.64 1.29 2bdqB1 LEU 95 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.84 2bdqB1 LEU 95 HD23 0.06 0.04 -0.13 -0.04 0.89 0.81 2bdqB1 GLY 96 H -0.15 0.32 0.09 -0.55 8.43 8.14 2bdqB1 GLY 96 HA2 -1.49 0.03 0.53 -0.51 4.01 2.58 2bdqB1 GLY 96 HA3 -1.41 0.03 0.26 -0.51 4.01 2.37 2bdqB1 ILE 97 H -0.03 0.20 0.11 -0.55 8.25 7.98 2bdqB1 ILE 97 HA 0.22 0.34 1.10 -0.75 4.18 5.09 2bdqB1 ILE 97 HB 0.18 -0.07 0.10 -0.04 1.89 2.06 2bdqB1 ILE 97 HG12 0.32 0.12 -0.19 -0.04 1.49 1.70 2bdqB1 ILE 97 HG13 0.12 -0.10 -0.26 -0.04 1.21 0.92 2bdqB1 ILE 97 HG23 0.26 -0.01 0.04 -0.04 0.93 1.18 2bdqB1 ILE 97 HD13 0.14 0.00 -0.16 -0.04 0.88 0.82 2bdqB1 LEU 98 H 0.10 0.80 0.30 -0.55 8.37 9.02 2bdqB1 LEU 98 HA 0.12 0.16 1.05 -0.75 4.35 4.93 2bdqB1 LEU 98 HB2 0.13 -0.09 -0.13 -0.04 1.64 1.51 2bdqB1 LEU 98 HB3 0.07 -0.03 -0.07 -0.04 1.64 1.57 2bdqB1 LEU 98 HG 0.13 -0.04 -0.41 -0.04 1.64 1.28 2bdqB1 LEU 98 HD13 0.14 0.05 -0.15 -0.04 0.93 0.93 2bdqB1 LEU 98 HD23 0.16 0.04 -0.40 -0.04 0.89 0.64 2bdqB1 THR 99 H 0.06 0.60 0.22 -0.55 8.28 8.61 2bdqB1 THR 99 HA 0.03 0.16 0.63 -0.75 4.39 4.45 2bdqB1 THR 99 HB 0.03 -0.05 0.13 -0.04 4.32 4.39 2bdqB1 THR 99 HG23 0.06 0.05 -0.12 -0.04 1.22 1.18 2bdqB1 SER 100 H 0.00 0.17 0.15 -0.55 8.46 8.24 2bdqB1 SER 100 HA -0.02 0.12 0.38 -0.75 4.49 4.21 2bdqB1 SER 100 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 2bdqB1 SER 100 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2bdqB1 ASN 101 H -0.04 -0.03 -0.42 -0.55 8.53 7.50 2bdqB1 ASN 101 HA -0.10 0.23 0.70 -0.75 4.76 4.83 2bdqB1 ASN 101 HB2 -0.22 0.06 0.14 -0.04 2.88 2.81 2bdqB1 ASN 101 HB3 -0.06 0.03 0.03 -0.04 2.79 2.74 2bdqB1 ASN 101 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 2bdqB1 ASN 101 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2bdqB1 ASN 102 H -0.07 0.45 -0.52 -0.55 8.53 7.85 2bdqB1 ASN 102 HA -0.03 0.06 0.20 -0.75 4.76 4.23 2bdqB1 ASN 102 HB2 -0.19 0.14 -0.10 -0.04 2.88 2.69 2bdqB1 ASN 102 HB3 -0.08 0.11 0.05 -0.04 2.79 2.83 2bdqB1 ASN 102 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.86 2bdqB1 ASN 102 HD22 -0.08 -0.00 -0.09 -0.04 7.74 7.53 2bdqB1 HIS 103 H -0.02 -0.08 -0.19 -0.55 8.41 7.58 2bdqB1 HIS 103 HA -0.07 0.26 0.86 -0.75 4.63 4.93 2bdqB1 HIS 103 HB2 -0.02 -0.14 -0.07 -0.04 3.26 3.00 2bdqB1 HIS 103 HB3 -0.04 0.05 0.04 -0.04 3.20 3.21 2bdqB1 HIS 103 HD2 -0.08 0.09 0.04 -0.04 6.97 6.97 2bdqB1 HIS 103 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 2bdqB1 ILE 104 H 0.01 0.17 0.12 -0.55 8.25 8.00 2bdqB1 ILE 104 HA 0.07 0.22 0.54 -0.75 4.18 4.26 2bdqB1 ILE 104 HB -0.08 -0.05 0.14 -0.04 1.89 1.87 2bdqB1 ILE 104 HG12 -0.34 0.08 -0.01 -0.04 1.49 1.18 2bdqB1 ILE 104 HG13 -0.19 -0.05 0.07 -0.04 1.21 1.00 2bdqB1 ILE 104 HG23 -0.03 0.00 -0.25 -0.04 0.93 0.61 2bdqB1 ILE 104 HD13 -0.37 0.01 0.02 -0.04 0.88 0.49 2bdqB1 ASP 105 H 0.12 0.60 0.18 -0.55 8.40 8.75 2bdqB1 ASP 105 HA 0.07 0.05 0.54 -0.75 4.63 4.53 2bdqB1 ASP 105 HB2 0.09 0.02 -0.28 -0.04 2.71 2.50 2bdqB1 ASP 105 HB3 0.12 0.05 0.02 -0.04 2.70 2.86 2bdqB1 THR 106 H 0.04 0.40 0.10 -0.55 8.28 8.27 2bdqB1 THR 106 HA 0.07 0.13 0.29 -0.75 4.39 4.13 2bdqB1 THR 106 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 2bdqB1 THR 106 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 2bdqB1 GLU 107 H 0.05 0.07 -0.11 -0.55 8.60 8.07 2bdqB1 GLU 107 HA 0.05 0.14 0.41 -0.75 4.29 4.13 2bdqB1 GLU 107 HB2 0.04 0.06 -0.04 -0.04 2.09 2.11 2bdqB1 GLU 107 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 2bdqB1 GLU 107 HG2 0.05 -0.16 -0.01 -0.04 2.34 2.18 2bdqB1 GLU 107 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 2bdqB1 ALA 108 H 0.07 0.05 -0.30 -0.55 8.40 7.68 2bdqB1 ALA 108 HA 0.07 0.07 0.41 -0.75 4.34 4.14 2bdqB1 ALA 108 HB3 0.11 0.03 0.04 -0.04 1.41 1.54 2bdqB1 ILE 109 H 0.11 0.41 -0.13 -0.55 8.25 8.10 2bdqB1 ILE 109 HA 0.13 0.06 0.35 -0.75 4.18 3.96 2bdqB1 ILE 109 HB 0.16 0.06 0.09 -0.04 1.89 2.15 2bdqB1 ILE 109 HG12 0.23 -0.01 -0.03 -0.04 1.49 1.64 2bdqB1 ILE 109 HG13 0.17 0.05 0.05 -0.04 1.21 1.44 2bdqB1 ILE 109 HG23 0.32 0.02 -0.15 -0.04 0.93 1.08 2bdqB1 ILE 109 HD13 0.27 -0.02 -0.10 -0.04 0.88 0.99 2bdqB1 GLU 110 H 0.08 0.51 -0.17 -0.55 8.60 8.48 2bdqB1 GLU 110 HA 0.06 0.07 0.44 -0.75 4.29 4.10 2bdqB1 GLU 110 HB2 0.05 0.04 0.11 -0.04 2.09 2.24 2bdqB1 GLU 110 HB3 0.04 -0.03 0.05 -0.04 1.99 2.00 2bdqB1 GLU 110 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 2bdqB1 GLU 110 HG3 0.06 0.31 0.08 -0.04 2.34 2.75 2bdqB1 GLN 111 H 0.05 0.34 -0.39 -0.55 8.47 7.93 2bdqB1 GLN 111 HA 0.03 -0.01 0.41 -0.75 4.36 4.03 2bdqB1 GLN 111 HB2 0.05 0.27 0.18 -0.04 2.15 2.60 2bdqB1 GLN 111 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 2bdqB1 GLN 111 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2bdqB1 GLN 111 HG3 0.04 0.15 0.07 -0.04 2.39 2.61 2bdqB1 GLN 111 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 2bdqB1 GLN 111 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 2bdqB1 LEU 112 H 0.05 0.34 -0.36 -0.55 8.37 7.86 2bdqB1 LEU 112 HA 0.02 0.10 0.80 -0.75 4.35 4.51 2bdqB1 LEU 112 HB2 0.04 0.10 0.06 -0.04 1.64 1.79 2bdqB1 LEU 112 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 2bdqB1 LEU 112 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 2bdqB1 LEU 112 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 2bdqB1 LEU 112 HD23 0.00 0.02 0.03 -0.04 0.89 0.91 2bdqB1 LEU 113 H 0.03 0.29 -0.14 -0.55 8.37 8.00 2bdqB1 LEU 113 HA -0.02 0.03 0.35 -0.75 4.35 3.96 2bdqB1 LEU 113 HB2 0.02 0.13 0.18 -0.04 1.64 1.93 2bdqB1 LEU 113 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 2bdqB1 LEU 113 HG 0.05 0.10 -0.02 -0.04 1.64 1.74 2bdqB1 LEU 113 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 2bdqB1 LEU 113 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2bdqB1 PRO 114 HA -0.00 0.04 0.41 -0.51 4.44 4.38 2bdqB1 PRO 114 HB2 0.01 0.03 0.01 -0.04 2.28 2.28 2bdqB1 PRO 114 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2bdqB1 PRO 114 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2bdqB1 PRO 114 HG3 0.01 -0.01 0.04 -0.04 2.03 2.04 2bdqB1 PRO 114 HD2 0.01 0.20 -0.32 -0.04 3.68 3.53 2bdqB1 PRO 114 HD3 0.01 0.26 0.09 -0.04 3.65 3.98 2bdqB1 ALA 115 H 0.00 0.24 -0.27 -0.55 8.40 7.83 2bdqB1 ALA 115 HA -0.00 0.01 0.41 -0.75 4.34 4.00 2bdqB1 ALA 115 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2bdqB1 THR 116 H -0.02 0.38 -0.33 -0.55 8.28 7.76 2bdqB1 THR 116 HA -0.03 0.01 0.29 -0.75 4.39 3.91 2bdqB1 THR 116 HB -0.05 0.16 0.08 -0.04 4.32 4.48 2bdqB1 THR 116 HG23 -0.08 -0.06 -0.09 -0.04 1.22 0.95 2bdqB1 GLN 117 H -0.02 0.36 -0.47 -0.55 8.47 7.80 2bdqB1 GLN 117 HA -0.01 -0.00 0.30 -0.75 4.36 3.90 2bdqB1 GLN 117 HB2 -0.01 0.11 -0.16 -0.04 2.15 2.05 2bdqB1 GLN 117 HB3 -0.01 -0.09 0.17 -0.04 2.02 2.06 2bdqB1 GLN 117 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.34 2bdqB1 GLN 117 HG3 -0.01 0.22 -0.16 -0.04 2.39 2.40 2bdqB1 GLN 117 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.87 2bdqB1 GLN 117 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 2bdqB1 GLY 118 H -0.03 0.10 -0.28 -0.55 8.43 7.67 2bdqB1 GLY 118 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.71 2bdqB1 GLY 118 HA3 -0.02 0.02 0.41 -0.51 4.01 3.91 2bdqB1 LEU 119 H -0.03 0.50 -0.37 -0.55 8.37 7.92 2bdqB1 LEU 119 HA -0.03 0.05 0.39 -0.75 4.35 4.01 2bdqB1 LEU 119 HB2 -0.04 -0.08 -0.01 -0.04 1.64 1.48 2bdqB1 LEU 119 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 2bdqB1 LEU 119 HG -0.02 0.19 0.05 -0.04 1.64 1.82 2bdqB1 LEU 119 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2bdqB1 LEU 119 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2bdqB1 PRO 120 HA -0.06 0.05 0.52 -0.51 4.44 4.45 2bdqB1 PRO 120 HB2 -0.01 -0.06 0.15 -0.04 2.28 2.32 2bdqB1 PRO 120 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.04 2bdqB1 PRO 120 HG2 -0.01 0.05 0.18 -0.04 2.03 2.21 2bdqB1 PRO 120 HG3 -0.02 0.01 0.15 -0.04 2.03 2.13 2bdqB1 PRO 120 HD2 -0.02 0.33 0.28 -0.04 3.68 4.23 2bdqB1 PRO 120 HD3 -0.02 0.10 0.27 -0.04 3.65 3.96 2bdqB1 LEU 121 H -0.12 0.14 0.32 -0.55 8.37 8.16 2bdqB1 LEU 121 HA -0.13 0.26 1.13 -0.75 4.35 4.85 2bdqB1 LEU 121 HB2 -0.77 -0.03 0.13 -0.04 1.64 0.93 2bdqB1 LEU 121 HB3 -1.00 -0.03 -0.03 -0.04 1.64 0.54 2bdqB1 LEU 121 HG -0.25 0.30 -0.19 -0.04 1.64 1.45 2bdqB1 LEU 121 HD13 -0.49 -0.00 -0.10 -0.04 0.93 0.29 2bdqB1 LEU 121 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 2bdqB1 VAL 122 H 0.06 0.73 0.39 -0.55 8.24 8.87 2bdqB1 VAL 122 HA 0.29 0.30 1.07 -0.75 4.13 5.03 2bdqB1 VAL 122 HB 0.08 -0.04 -0.14 -0.04 2.12 1.98 2bdqB1 VAL 122 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 2bdqB1 VAL 122 HG23 0.06 -0.03 -0.40 -0.04 0.95 0.54 2bdqB1 PHE 123 H 0.26 0.50 0.36 -0.55 8.34 8.91 2bdqB1 PHE 123 HA -0.13 0.44 0.88 -0.75 4.62 5.05 2bdqB1 PHE 123 HB2 -0.56 0.01 0.10 -0.04 3.15 2.65 2bdqB1 PHE 123 HB3 -0.21 -0.06 0.18 -0.04 3.06 2.92 2bdqB1 PHE 123 HD2 -0.43 0.08 -0.07 -0.04 7.28 6.81 2bdqB1 PHE 123 HE2 -0.13 -0.05 -0.16 -0.04 7.38 7.00 2bdqB1 PHE 123 HZ -0.11 0.03 -0.15 -0.04 7.32 7.05 2bdqB1 HIS 124 H -0.93 0.34 -0.01 -0.55 8.41 7.26 2bdqB1 HIS 124 HA -0.05 0.14 0.69 -0.75 4.63 4.66 2bdqB1 HIS 124 HB2 -0.10 -0.01 0.02 -0.04 3.26 3.14 2bdqB1 HIS 124 HB3 -0.09 0.01 -0.16 -0.04 3.20 2.92 2bdqB1 HIS 124 HD2 -0.07 0.12 -0.42 -0.04 6.97 6.56 2bdqB1 HIS 124 HE1 -0.86 -0.01 -0.08 -0.04 7.75 6.76 2bdqB1 ALA 126 HA -0.32 -0.05 0.25 -0.75 4.34 3.47 2bdqB1 ALA 126 HB3 -1.04 0.01 -0.21 -0.04 1.41 0.13 2bdqB1 PHE 127 H 0.33 0.85 0.87 -0.55 8.34 9.84 2bdqB1 PHE 127 HA 0.08 0.01 0.38 -0.75 4.62 4.34 2bdqB1 PHE 127 HB2 0.19 0.16 0.09 -0.04 3.15 3.55 2bdqB1 PHE 127 HB3 0.08 -0.04 -0.01 -0.04 3.06 3.04 2bdqB1 PHE 127 HD2 -0.22 -0.04 -0.18 -0.04 7.28 6.80 2bdqB1 PHE 127 HE2 -0.14 -0.04 -0.16 -0.04 7.38 7.00 2bdqB1 PHE 127 HZ -0.10 0.10 -0.08 -0.04 7.32 7.20 2bdqB1 ASP 128 H 0.20 0.18 -0.31 -0.55 8.40 7.92 2bdqB1 ASP 128 HA 0.11 0.08 0.27 -0.75 4.63 4.34 2bdqB1 ASP 128 HB2 0.14 0.08 -0.08 -0.04 2.71 2.81 2bdqB1 ASP 128 HB3 0.14 -0.01 -0.34 -0.04 2.70 2.44 2bdqB1 VAL 129 H 0.05 0.34 -0.54 -0.55 8.24 7.55 2bdqB1 VAL 129 HA 0.03 -0.01 0.37 -0.75 4.13 3.76 2bdqB1 VAL 129 HB 0.08 0.19 -0.02 -0.04 2.12 2.32 2bdqB1 VAL 129 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 2bdqB1 VAL 129 HG23 0.20 -0.03 -0.03 -0.04 0.95 1.05 2bdqB1 ILE 130 H -0.13 0.28 -0.40 -0.55 8.25 7.45 2bdqB1 ILE 130 HA -0.09 0.33 0.49 -0.75 4.18 4.16 2bdqB1 ILE 130 HB -0.49 0.10 0.03 -0.04 1.89 1.50 2bdqB1 ILE 130 HG12 -0.11 0.06 -0.05 -0.04 1.49 1.35 2bdqB1 ILE 130 HG13 -0.20 0.05 0.03 -0.04 1.21 1.05 2bdqB1 ILE 130 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.58 2bdqB1 ILE 130 HD13 -0.54 -0.04 -0.01 -0.04 0.88 0.26 2bdqB1 PRO 131 HA -0.05 0.05 0.49 -0.51 4.44 4.42 2bdqB1 PRO 131 HB2 -0.01 -0.16 0.08 -0.04 2.28 2.16 2bdqB1 PRO 131 HB3 -0.04 0.09 0.15 -0.04 2.02 2.18 2bdqB1 PRO 131 HG2 0.10 -0.15 0.14 -0.04 2.03 2.08 2bdqB1 PRO 131 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2bdqB1 PRO 131 HD2 -0.02 0.23 0.28 -0.04 3.68 4.13 2bdqB1 PRO 131 HD3 -0.11 0.20 0.24 -0.04 3.65 3.94 2bdqB1 LYS 132 H -0.06 0.17 0.19 -0.55 8.42 8.17 2bdqB1 LYS 132 HA -0.03 0.13 0.33 -0.75 4.32 4.00 2bdqB1 LYS 132 HB2 -0.10 -0.03 0.07 -0.04 1.87 1.77 2bdqB1 LYS 132 HB3 -0.19 0.03 0.09 -0.04 1.79 1.68 2bdqB1 LYS 132 HG2 -0.10 -0.02 0.14 -0.04 1.46 1.44 2bdqB1 LYS 132 HG3 -0.22 0.00 0.07 -0.04 1.46 1.28 2bdqB1 LYS 132 HD2 -0.39 0.01 0.02 -0.04 1.69 1.29 2bdqB1 LYS 132 HD3 -0.05 0.09 0.01 -0.04 1.68 1.69 2bdqB1 LYS 132 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 2bdqB1 LYS 132 HE3 -0.09 -0.06 0.05 -0.04 2.99 2.84 2bdqB1 SER 133 H -0.03 0.03 -0.47 -0.55 8.46 7.45 2bdqB1 SER 133 HA -0.03 0.14 0.58 -0.75 4.49 4.43 2bdqB1 SER 133 HB2 -0.02 0.03 0.06 -0.04 3.95 3.97 2bdqB1 SER 133 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.92 2bdqB1 ASP 134 H -0.03 0.46 -0.09 -0.55 8.40 8.19 2bdqB1 ASP 134 HA -0.08 0.11 0.70 -0.75 4.63 4.60 2bdqB1 ASP 134 HB2 0.03 0.14 0.07 -0.04 2.71 2.91 2bdqB1 ASP 134 HB3 -0.14 -0.07 0.17 -0.04 2.70 2.62 2bdqB1 GLN 135 H -0.07 0.24 -0.61 -0.55 8.47 7.49 2bdqB1 GLN 135 HA -0.26 0.09 0.30 -0.75 4.36 3.73 2bdqB1 GLN 135 HB2 0.01 0.10 0.05 -0.04 2.15 2.27 2bdqB1 GLN 135 HB3 0.03 -0.02 0.00 -0.04 2.02 2.00 2bdqB1 GLN 135 HG2 0.21 -0.01 -0.09 -0.04 2.40 2.47 2bdqB1 GLN 135 HG3 0.08 -0.03 -0.09 -0.04 2.39 2.32 2bdqB1 GLN 135 HE21 0.10 0.07 -0.11 -0.04 6.97 6.99 2bdqB1 GLN 135 HE22 0.57 -0.05 -0.10 -0.04 7.69 8.06 2bdqB1 LYS 136 H -0.14 0.22 -0.12 -0.55 8.42 7.82 2bdqB1 LYS 136 HA -0.24 0.12 0.40 -0.75 4.32 3.85 2bdqB1 LYS 136 HB2 -0.41 0.01 0.07 -0.04 1.87 1.50 2bdqB1 LYS 136 HB3 -1.44 0.05 -0.03 -0.04 1.79 0.34 2bdqB1 LYS 136 HG2 -0.77 0.06 0.01 -0.04 1.46 0.71 2bdqB1 LYS 136 HG3 -0.28 -0.04 0.01 -0.04 1.46 1.11 2bdqB1 LYS 136 HD2 -0.26 -0.01 0.02 -0.04 1.69 1.41 2bdqB1 LYS 136 HD3 -0.63 0.02 0.01 -0.04 1.68 1.04 2bdqB1 LYS 136 HE2 -0.08 0.10 -0.04 -0.04 2.99 2.93 2bdqB1 LYS 136 HE3 -0.09 -0.02 -0.04 -0.04 2.99 2.79 2bdqB1 LYS 137 H -0.12 0.13 -0.33 -0.55 8.42 7.56 2bdqB1 LYS 137 HA 0.02 0.08 0.42 -0.75 4.32 4.10 2bdqB1 LYS 137 HB2 -0.10 0.10 0.09 -0.04 1.87 1.92 2bdqB1 LYS 137 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.69 2bdqB1 LYS 137 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 2bdqB1 LYS 137 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.35 2bdqB1 LYS 137 HD2 -0.10 -0.01 0.08 -0.04 1.69 1.62 2bdqB1 LYS 137 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 2bdqB1 LYS 137 HE2 -0.06 0.07 0.06 -0.04 2.99 3.02 2bdqB1 LYS 137 HE3 -0.06 -0.03 0.04 -0.04 2.99 2.91 2bdqB1 SER 138 H -0.07 0.44 -0.23 -0.55 8.46 8.05 2bdqB1 SER 138 HA -0.09 -0.06 0.38 -0.75 4.49 3.96 2bdqB1 SER 138 HB2 -0.07 0.28 0.16 -0.04 3.95 4.28 2bdqB1 SER 138 HB3 -0.14 -0.06 0.05 -0.04 3.93 3.73 2bdqB1 ILE 139 H 0.09 0.35 -0.39 -0.55 8.25 7.76 2bdqB1 ILE 139 HA -0.01 0.03 0.35 -0.75 4.18 3.80 2bdqB1 ILE 139 HB 0.20 0.21 0.13 -0.04 1.89 2.39 2bdqB1 ILE 139 HG12 -0.10 -0.02 -0.06 -0.04 1.49 1.27 2bdqB1 ILE 139 HG13 0.24 0.08 -0.01 -0.04 1.21 1.49 2bdqB1 ILE 139 HG23 0.08 0.01 -0.20 -0.04 0.93 0.78 2bdqB1 ILE 139 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2bdqB1 ASP 140 H 0.12 0.36 -0.11 -0.55 8.40 8.22 2bdqB1 ASP 140 HA 0.04 0.08 0.40 -0.75 4.63 4.40 2bdqB1 ASP 140 HB2 0.06 0.13 0.21 -0.04 2.71 3.07 2bdqB1 ASP 140 HB3 0.04 -0.05 0.03 -0.04 2.70 2.67 2bdqB1 GLN 141 H -0.01 0.52 -0.20 -0.55 8.47 8.24 2bdqB1 GLN 141 HA -0.00 0.01 0.43 -0.75 4.36 4.05 2bdqB1 GLN 141 HB2 -0.07 0.15 0.15 -0.04 2.15 2.33 2bdqB1 GLN 141 HB3 -0.04 -0.07 -0.02 -0.04 2.02 1.84 2bdqB1 GLN 141 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 2bdqB1 GLN 141 HG3 -0.03 0.12 -0.01 -0.04 2.39 2.43 2bdqB1 GLN 141 HE21 -0.10 -0.06 -0.00 -0.04 6.97 6.77 2bdqB1 GLN 141 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 2bdqB1 LEU 142 H -0.07 0.57 -0.15 -0.55 8.37 8.17 2bdqB1 LEU 142 HA -0.10 -0.02 0.43 -0.75 4.35 3.90 2bdqB1 LEU 142 HB2 -0.13 0.15 0.11 -0.04 1.64 1.73 2bdqB1 LEU 142 HB3 -0.19 -0.02 -0.05 -0.04 1.64 1.33 2bdqB1 LEU 142 HG -0.34 0.18 0.03 -0.04 1.64 1.47 2bdqB1 LEU 142 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.31 2bdqB1 LEU 142 HD23 -1.00 -0.03 -0.05 -0.04 0.89 -0.23 2bdqB1 VAL 143 H 0.01 0.52 -0.20 -0.55 8.24 8.02 2bdqB1 VAL 143 HA 0.06 0.17 0.45 -0.75 4.13 4.05 2bdqB1 VAL 143 HB 0.02 0.07 0.18 -0.04 2.12 2.34 2bdqB1 VAL 143 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2bdqB1 VAL 143 HG23 0.01 0.08 -0.08 -0.04 0.95 0.92 2bdqB1 ALA 144 H 0.03 0.49 -0.12 -0.55 8.40 8.25 2bdqB1 ALA 144 HA 0.03 0.03 0.42 -0.75 4.34 4.07 2bdqB1 ALA 144 HB3 0.02 -0.01 0.11 -0.04 1.41 1.50 2bdqB1 LEU 145 H 0.10 0.37 -0.35 -0.55 8.37 7.94 2bdqB1 LEU 145 HA 0.10 0.02 0.48 -0.75 4.35 4.20 2bdqB1 LEU 145 HB2 0.34 0.06 0.08 -0.04 1.64 2.08 2bdqB1 LEU 145 HB3 0.35 -0.05 0.06 -0.04 1.64 1.95 2bdqB1 LEU 145 HG 0.08 0.18 0.03 -0.04 1.64 1.88 2bdqB1 LEU 145 HD13 0.09 -0.06 -0.11 -0.04 0.93 0.80 2bdqB1 LEU 145 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.89 2bdqB1 GLY 146 H 0.10 0.38 -0.68 -0.55 8.43 7.68 2bdqB1 GLY 146 HA2 0.04 0.08 0.28 -0.51 4.01 3.90 2bdqB1 GLY 146 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 2bdqB1 PHE 147 H 0.32 0.47 -0.01 -0.55 8.34 8.57 2bdqB1 PHE 147 HA 0.02 0.02 0.58 -0.75 4.62 4.48 2bdqB1 PHE 147 HB2 0.01 0.13 0.01 -0.04 3.15 3.26 2bdqB1 PHE 147 HB3 0.02 -0.02 -0.13 -0.04 3.06 2.89 2bdqB1 PHE 147 HD2 0.06 0.04 -0.26 -0.04 7.28 7.09 2bdqB1 PHE 147 HE2 0.08 0.03 -0.30 -0.04 7.38 7.15 2bdqB1 PHE 147 HZ 0.11 -0.06 -0.15 -0.04 7.32 7.18 2bdqB1 THR 148 H 0.05 0.58 0.45 -0.55 8.28 8.82 2bdqB1 THR 148 HA 0.04 0.17 0.70 -0.75 4.39 4.54 2bdqB1 THR 148 HB 0.02 0.02 0.11 -0.04 4.32 4.44 2bdqB1 THR 148 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2bdqB1 ARG 149 H 0.13 0.38 0.32 -0.55 8.46 8.74 2bdqB1 ARG 149 HA 0.02 0.20 0.60 -0.75 4.34 4.42 2bdqB1 ARG 149 HB2 0.01 0.03 -0.02 -0.04 1.90 1.89 2bdqB1 ARG 149 HB3 0.02 0.03 -0.14 -0.04 1.80 1.67 2bdqB1 ARG 149 HG2 0.05 -0.03 -0.21 -0.04 1.67 1.44 2bdqB1 ARG 149 HG3 0.05 -0.06 -0.31 -0.04 1.67 1.31 2bdqB1 ARG 149 HD2 0.03 0.00 -0.28 -0.04 3.22 2.93 2bdqB1 ARG 149 HD3 0.03 0.02 -0.21 -0.04 3.22 3.02 2bdqB1 ILE 150 H -0.04 0.70 0.29 -0.55 8.25 8.65 2bdqB1 ILE 150 HA -0.01 0.18 1.06 -0.75 4.18 4.66 2bdqB1 ILE 150 HB -0.28 -0.04 0.05 -0.04 1.89 1.58 2bdqB1 ILE 150 HG12 -0.19 0.02 -0.19 -0.04 1.49 1.09 2bdqB1 ILE 150 HG13 -0.12 0.01 -0.39 -0.04 1.21 0.66 2bdqB1 ILE 150 HG23 -0.60 -0.01 -0.17 -0.04 0.93 0.10 2bdqB1 ILE 150 HD13 -0.43 -0.01 -0.14 -0.04 0.88 0.27 2bdqB1 LEU 151 H 0.01 0.80 0.30 -0.55 8.37 8.93 2bdqB1 LEU 151 HA -0.03 0.16 0.75 -0.75 4.35 4.48 2bdqB1 LEU 151 HB2 -0.07 0.03 -0.10 -0.04 1.64 1.45 2bdqB1 LEU 151 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 2bdqB1 LEU 151 HG -0.08 -0.08 -0.34 -0.04 1.64 1.10 2bdqB1 LEU 151 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.58 2bdqB1 LEU 151 HD23 -0.50 -0.02 -0.14 -0.04 0.89 0.19 2bdqB1 LEU 152 H 0.01 0.34 0.18 -0.55 8.37 8.35 2bdqB1 LEU 152 HA 0.12 0.11 0.72 -0.75 4.35 4.55 2bdqB1 LEU 152 HB2 0.18 -0.21 -0.01 -0.04 1.64 1.55 2bdqB1 LEU 152 HB3 0.05 0.12 -0.26 -0.04 1.64 1.50 2bdqB1 LEU 152 HG -0.07 0.09 -0.10 -0.04 1.64 1.52 2bdqB1 LEU 152 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 2bdqB1 LEU 152 HD23 -0.25 0.01 -0.16 -0.04 0.89 0.44 2bdqB1 HIS 153 H 0.22 0.04 0.16 -0.55 8.41 8.29 2bdqB1 HIS 153 HA 0.07 0.38 0.95 -0.75 4.63 5.28 2bdqB1 HIS 153 HB2 0.07 -0.00 0.03 -0.04 3.26 3.32 2bdqB1 HIS 153 HB3 0.08 0.01 0.16 -0.04 3.20 3.41 2bdqB1 HIS 153 HD2 0.06 -0.06 -0.14 -0.04 6.97 6.78 2bdqB1 HIS 153 HE1 0.06 -0.13 0.08 -0.04 7.75 7.72 2bdqB1 GLY 154 H 0.17 -0.00 0.07 -0.55 8.43 8.12 2bdqB1 GLY 154 HA2 0.19 0.03 0.26 -0.51 4.01 3.99 2bdqB1 GLY 154 HA3 0.03 0.22 0.72 -0.51 4.01 4.47 2bdqB1 SER 155 H 0.19 0.22 -0.09 -0.55 8.46 8.23 2bdqB1 SER 155 HA 0.07 0.15 0.48 -0.75 4.49 4.44 2bdqB1 SER 155 HB2 0.07 -0.11 0.09 -0.04 3.95 3.96 2bdqB1 SER 155 HB3 0.04 0.21 -0.23 -0.04 3.93 3.90 2bdqB1 SER 156 H 0.06 0.16 0.14 -0.55 8.46 8.27 2bdqB1 SER 156 HA 0.10 0.23 0.96 -0.75 4.49 5.03 2bdqB1 SER 156 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 2bdqB1 SER 156 HB3 0.06 0.21 -0.41 -0.04 3.93 3.75 2bdqB1 ASN 157 H 0.07 0.01 0.01 -0.55 8.53 8.07 2bdqB1 ASN 157 HA 0.03 0.25 0.69 -0.75 4.76 4.97 2bdqB1 ASN 157 HB2 0.02 0.01 0.04 -0.04 2.88 2.91 2bdqB1 ASN 157 HB3 0.04 -0.05 0.04 -0.04 2.79 2.77 2bdqB1 ASN 157 HD21 0.01 0.02 -0.01 -0.04 7.03 7.02 2bdqB1 ASN 157 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 2bdqB1 GLY 158 H 0.08 0.05 -0.40 -0.55 8.43 7.61 2bdqB1 GLY 158 HA2 -0.08 0.05 0.16 -0.51 4.01 3.64 2bdqB1 GLY 158 HA3 -0.00 0.14 0.49 -0.51 4.01 4.13 2bdqB1 GLU 159 H 0.13 -0.13 -0.24 -0.55 8.60 7.81 2bdqB1 GLU 159 HA 0.08 0.12 0.33 -0.75 4.29 4.07 2bdqB1 GLU 159 HB2 0.09 -0.02 -0.12 -0.04 2.09 2.00 2bdqB1 GLU 159 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 2bdqB1 GLU 159 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 2bdqB1 GLU 159 HG3 0.05 0.07 -0.12 -0.04 2.34 2.30 2bdqB1 PRO 160 HA 0.13 0.08 0.47 -0.51 4.44 4.61 2bdqB1 PRO 160 HB2 0.05 -0.07 0.10 -0.04 2.28 2.32 2bdqB1 PRO 160 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 2bdqB1 PRO 160 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 2bdqB1 PRO 160 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 2bdqB1 PRO 160 HD2 0.05 0.08 0.16 -0.04 3.68 3.93 2bdqB1 PRO 160 HD3 0.06 0.15 0.18 -0.04 3.65 4.00 2bdqB1 ILE 161 H 0.16 0.22 0.20 -0.55 8.25 8.29 2bdqB1 ILE 161 HA -0.27 0.16 0.34 -0.75 4.18 3.65 2bdqB1 ILE 161 HB 0.13 0.23 0.18 -0.04 1.89 2.39 2bdqB1 ILE 161 HG12 -0.28 0.26 0.18 -0.04 1.49 1.62 2bdqB1 ILE 161 HG13 0.02 0.07 0.02 -0.04 1.21 1.28 2bdqB1 ILE 161 HG23 0.09 -0.04 -0.13 -0.04 0.93 0.81 2bdqB1 ILE 161 HD13 0.00 -0.05 -0.14 -0.04 0.88 0.66 2bdqB1 ILE 162 H 0.06 0.05 -0.34 -0.55 8.25 7.46 2bdqB1 ILE 162 HA 0.08 0.09 0.29 -0.75 4.18 3.89 2bdqB1 ILE 162 HB 0.06 -0.01 0.06 -0.04 1.89 1.96 2bdqB1 ILE 162 HG12 0.04 0.00 -0.01 -0.04 1.49 1.48 2bdqB1 ILE 162 HG13 0.09 0.01 -0.01 -0.04 1.21 1.26 2bdqB1 ILE 162 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2bdqB1 ILE 162 HD13 0.21 0.01 0.03 -0.04 0.88 1.09 2bdqB1 GLU 163 H 0.03 0.55 -0.46 -0.55 8.60 8.17 2bdqB1 GLU 163 HA 0.03 0.12 0.68 -0.75 4.29 4.37 2bdqB1 GLU 163 HB2 0.02 0.07 -0.01 -0.04 2.09 2.13 2bdqB1 GLU 163 HB3 0.02 -0.04 0.14 -0.04 1.99 2.08 2bdqB1 GLU 163 HG2 0.03 -0.12 -0.12 -0.04 2.34 2.10 2bdqB1 GLU 163 HG3 0.04 0.06 0.05 -0.04 2.34 2.44 2bdqB1 ASN 164 H -0.00 0.70 -0.29 -0.55 8.53 8.39 2bdqB1 ASN 164 HA 0.03 0.15 0.93 -0.75 4.76 5.11 2bdqB1 ASN 164 HB2 -0.06 0.21 0.12 -0.04 2.88 3.11 2bdqB1 ASN 164 HB3 0.04 -0.09 0.22 -0.04 2.79 2.91 2bdqB1 ASN 164 HD21 -0.19 -0.14 -0.39 -0.04 7.03 6.27 2bdqB1 ASN 164 HD22 -0.41 0.41 -0.01 -0.04 7.74 7.68 2bdqB1 ILE 165 H 0.03 0.24 -0.25 -0.55 8.25 7.72 2bdqB1 ILE 165 HA 0.00 0.09 0.32 -0.75 4.18 3.83 2bdqB1 ILE 165 HB 0.03 -0.06 0.09 -0.04 1.89 1.90 2bdqB1 ILE 165 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 2bdqB1 ILE 165 HG13 0.05 0.11 0.09 -0.04 1.21 1.42 2bdqB1 ILE 165 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 2bdqB1 ILE 165 HD13 0.10 -0.02 0.04 -0.04 0.88 0.96 2bdqB1 LYS 166 H 0.03 0.12 -0.16 -0.55 8.42 7.85 2bdqB1 LYS 166 HA 0.02 0.12 0.40 -0.75 4.32 4.10 2bdqB1 LYS 166 HB2 0.04 -0.02 0.09 -0.04 1.87 1.95 2bdqB1 LYS 166 HB3 0.04 0.02 -0.03 -0.04 1.79 1.79 2bdqB1 LYS 166 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 2bdqB1 LYS 166 HG3 0.02 0.04 0.05 -0.04 1.46 1.52 2bdqB1 LYS 166 HD2 0.02 -0.14 0.01 -0.04 1.69 1.54 2bdqB1 LYS 166 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2bdqB1 LYS 166 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2bdqB1 LYS 166 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2bdqB1 HIS 167 H 0.13 0.12 -0.17 -0.55 8.41 7.95 2bdqB1 HIS 167 HA 0.00 0.03 0.45 -0.75 4.63 4.36 2bdqB1 HIS 167 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 2bdqB1 HIS 167 HB3 0.00 0.13 0.19 -0.04 3.20 3.48 2bdqB1 HIS 167 HD2 0.03 0.11 0.04 -0.04 6.97 7.10 2bdqB1 HIS 167 HE1 -0.01 0.03 0.03 -0.04 7.75 7.77 2bdqB1 ILE 168 H 0.03 0.69 0.00 -0.55 8.25 8.43 2bdqB1 ILE 168 HA -0.14 -0.03 0.39 -0.75 4.18 3.65 2bdqB1 ILE 168 HB -0.02 0.10 0.06 -0.04 1.89 1.99 2bdqB1 ILE 168 HG12 -0.01 -0.11 -0.09 -0.04 1.49 1.23 2bdqB1 ILE 168 HG13 0.02 0.08 0.06 -0.04 1.21 1.33 2bdqB1 ILE 168 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2bdqB1 ILE 168 HD13 -0.03 0.05 -0.16 -0.04 0.88 0.70 2bdqB1 LYS 169 H -0.02 0.59 -0.15 -0.55 8.42 8.29 2bdqB1 LYS 169 HA -0.03 0.20 0.57 -0.75 4.32 4.30 2bdqB1 LYS 169 HB2 -0.02 0.08 0.24 -0.04 1.87 2.13 2bdqB1 LYS 169 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 2bdqB1 LYS 169 HG2 -0.01 -0.11 -0.07 -0.04 1.46 1.23 2bdqB1 LYS 169 HG3 -0.02 0.16 0.16 -0.04 1.46 1.72 2bdqB1 LYS 169 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 2bdqB1 LYS 169 HD3 -0.03 0.33 0.13 -0.04 1.68 2.07 2bdqB1 LYS 169 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2bdqB1 LYS 169 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2bdqB1 ALA 170 H -0.02 0.44 -0.13 -0.55 8.40 8.14 2bdqB1 ALA 170 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2bdqB1 ALA 170 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 2bdqB1 LEU 171 H -0.12 0.46 -0.21 -0.55 8.37 7.96 2bdqB1 LEU 171 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 2bdqB1 LEU 171 HB2 -0.13 0.17 0.13 -0.04 1.64 1.77 2bdqB1 LEU 171 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.45 2bdqB1 LEU 171 HG -0.49 0.19 0.02 -0.04 1.64 1.32 2bdqB1 LEU 171 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 2bdqB1 LEU 171 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 2bdqB1 VAL 172 H -0.04 0.51 -0.11 -0.55 8.24 8.06 2bdqB1 VAL 172 HA -0.02 0.00 0.42 -0.75 4.13 3.78 2bdqB1 VAL 172 HB -0.02 0.19 0.23 -0.04 2.12 2.48 2bdqB1 VAL 172 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.78 2bdqB1 VAL 172 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.91 2bdqB1 GLU 173 H 0.01 0.59 -0.10 -0.55 8.60 8.55 2bdqB1 GLU 173 HA 0.00 0.02 0.44 -0.75 4.29 4.00 2bdqB1 GLU 173 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 2bdqB1 GLU 173 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 2bdqB1 GLU 173 HG2 0.00 -0.05 0.06 -0.04 2.34 2.30 2bdqB1 GLU 173 HG3 0.00 0.35 0.16 -0.04 2.34 2.81 2bdqB1 TYR 174 H 0.13 0.48 -0.20 -0.55 8.29 8.16 2bdqB1 TYR 174 HA -0.01 0.01 0.42 -0.75 4.56 4.22 2bdqB1 TYR 174 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 2bdqB1 TYR 174 HB3 -0.02 0.06 0.14 -0.04 2.98 3.11 2bdqB1 TYR 174 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 2bdqB1 TYR 174 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 2bdqB1 ALA 175 H 0.07 0.54 -0.22 -0.55 8.40 8.24 2bdqB1 ALA 175 HA 0.01 -0.03 0.37 -0.75 4.34 3.93 2bdqB1 ALA 175 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2bdqB1 ASN 176 H -0.03 0.38 -0.41 -0.55 8.53 7.92 2bdqB1 ASN 176 HA -0.04 0.01 0.33 -0.75 4.76 4.32 2bdqB1 ASN 176 HB2 -0.10 0.17 -0.03 -0.04 2.88 2.87 2bdqB1 ASN 176 HB3 -0.11 0.06 -0.13 -0.04 2.79 2.57 2bdqB1 ASN 176 HD21 -0.05 -0.07 0.04 -0.04 7.03 6.90 2bdqB1 ASN 176 HD22 -0.08 0.01 0.05 -0.04 7.74 7.68 2bdqB1 ASN 177 H -0.03 0.14 -0.17 -0.55 8.53 7.93 2bdqB1 ASN 177 HA -0.02 -0.00 0.22 -0.75 4.76 4.21 2bdqB1 ASN 177 HB2 -0.02 0.19 -0.14 -0.04 2.88 2.87 2bdqB1 ASN 177 HB3 -0.02 -0.03 0.15 -0.04 2.79 2.86 2bdqB1 ASN 177 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 2bdqB1 ASN 177 HD22 -0.02 0.05 -0.20 -0.04 7.74 7.53 2bdqB1 ARG 178 H -0.03 0.63 -0.44 -0.55 8.46 8.06 2bdqB1 ARG 178 HA -0.02 0.06 0.61 -0.75 4.34 4.23 2bdqB1 ARG 178 HB2 -0.04 0.10 0.09 -0.04 1.90 2.01 2bdqB1 ARG 178 HB3 -0.02 -0.09 0.09 -0.04 1.80 1.74 2bdqB1 ARG 178 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.55 2bdqB1 ARG 178 HG3 -0.05 0.22 0.04 -0.04 1.67 1.83 2bdqB1 ARG 178 HD2 -0.05 -0.09 0.02 -0.04 3.22 3.07 2bdqB1 ARG 178 HD3 -0.07 -0.09 0.02 -0.04 3.22 3.03 2bdqB1 ILE 179 H -0.02 0.11 -0.20 -0.55 8.25 7.60 2bdqB1 ILE 179 HA 0.01 0.22 0.51 -0.75 4.18 4.16 2bdqB1 ILE 179 HB 0.01 0.15 -0.28 -0.04 1.89 1.73 2bdqB1 ILE 179 HG12 -0.01 -0.02 -0.36 -0.04 1.49 1.06 2bdqB1 ILE 179 HG13 0.04 0.24 -0.40 -0.04 1.21 1.05 2bdqB1 ILE 179 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.61 2bdqB1 ILE 179 HD13 0.04 -0.02 -0.39 -0.04 0.88 0.47 2bdqB1 GLU 180 H 0.00 0.60 0.27 -0.55 8.60 8.93 2bdqB1 GLU 180 HA -0.01 0.05 0.61 -0.75 4.29 4.18 2bdqB1 GLU 180 HB2 0.01 0.10 0.17 -0.04 2.09 2.33 2bdqB1 GLU 180 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 2bdqB1 GLU 180 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 2bdqB1 GLU 180 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 2bdqB1 ILE 181 H -0.02 0.18 0.16 -0.55 8.25 8.02 2bdqB1 ILE 181 HA -0.07 0.26 0.83 -0.75 4.18 4.45 2bdqB1 ILE 181 HB -0.04 -0.02 0.12 -0.04 1.89 1.91 2bdqB1 ILE 181 HG12 -0.06 0.07 -0.16 -0.04 1.49 1.31 2bdqB1 ILE 181 HG13 -0.06 -0.03 -0.14 -0.04 1.21 0.94 2bdqB1 ILE 181 HG23 -0.06 0.02 -0.02 -0.04 0.93 0.82 2bdqB1 ILE 181 HD13 -0.16 0.01 -0.15 -0.04 0.88 0.53 2bdqB1 VAL 183 HA 0.05 0.07 0.41 -0.75 4.13 3.91 2bdqB1 VAL 183 HB 0.08 -0.03 -0.01 -0.04 2.12 2.11 2bdqB1 VAL 183 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 2bdqB1 VAL 183 HG23 0.09 0.01 0.09 -0.04 0.95 1.11 2bdqB1 GLY 184 H 0.12 0.55 0.28 -0.55 8.43 8.83 2bdqB1 GLY 184 HA2 0.19 0.27 0.70 -0.51 4.01 4.66 2bdqB1 GLY 184 HA3 0.12 -0.03 0.23 -0.51 4.01 3.82 2bdqB1 GLY 185 H 0.17 0.09 0.10 -0.55 8.43 8.24 2bdqB1 GLY 185 HA2 0.04 -0.02 0.39 -0.51 4.01 3.91 2bdqB1 GLY 185 HA3 0.03 0.16 0.57 -0.51 4.01 4.27 2bdqB1 GLY 186 H 0.07 0.08 0.13 -0.55 8.43 8.17 2bdqB1 GLY 186 HA2 0.07 0.00 0.29 -0.51 4.01 3.86 2bdqB1 GLY 186 HA3 0.13 0.14 0.56 -0.51 4.01 4.33 2bdqB1 VAL 187 H 0.12 0.01 -0.25 -0.55 8.24 7.57 2bdqB1 VAL 187 HA 0.13 0.08 0.63 -0.75 4.13 4.21 2bdqB1 VAL 187 HB 0.12 0.25 0.14 -0.04 2.12 2.58 2bdqB1 VAL 187 HG13 0.15 -0.00 -0.20 -0.04 0.97 0.88 2bdqB1 VAL 187 HG23 0.14 0.01 -0.45 -0.04 0.95 0.61 2bdqB1 THR 188 H 0.12 0.08 0.13 -0.55 8.28 8.07 2bdqB1 THR 188 HA 0.08 0.29 0.73 -0.75 4.39 4.73 2bdqB1 THR 188 HB 0.07 0.06 0.17 -0.04 4.32 4.59 2bdqB1 THR 188 HG23 0.06 0.03 -0.25 -0.04 1.22 1.02 2bdqB1 ALA 189 H 0.09 0.35 0.14 -0.55 8.40 8.43 2bdqB1 ALA 189 HA 0.36 0.20 0.46 -0.75 4.34 4.61 2bdqB1 ALA 189 HB3 0.10 0.01 -0.04 -0.04 1.41 1.43 2bdqB1 GLU 190 H 0.12 -0.08 -0.49 -0.55 8.60 7.60 2bdqB1 GLU 190 HA 0.06 0.30 0.88 -0.75 4.29 4.78 2bdqB1 GLU 190 HB2 0.05 -0.07 0.02 -0.04 2.09 2.05 2bdqB1 GLU 190 HB3 0.03 0.04 0.01 -0.04 1.99 2.02 2bdqB1 GLU 190 HG2 0.04 0.09 -0.05 -0.04 2.34 2.38 2bdqB1 GLU 190 HG3 0.05 -0.06 -0.11 -0.04 2.34 2.19 2bdqB1 ASN 191 H 0.13 0.07 -0.04 -0.55 8.53 8.14 2bdqB1 ASN 191 HA 0.05 0.27 1.04 -0.75 4.76 5.37 2bdqB1 ASN 191 HB2 0.10 0.00 0.10 -0.04 2.88 3.04 2bdqB1 ASN 191 HB3 0.06 0.03 -0.07 -0.04 2.79 2.77 2bdqB1 ASN 191 HD21 0.10 0.43 0.19 -0.04 7.03 7.70 2bdqB1 ASN 191 HD22 0.08 -0.04 0.03 -0.04 7.74 7.76 2bdqB1 TYR 192 H 0.27 0.40 0.07 -0.55 8.29 8.47 2bdqB1 TYR 192 HA 0.06 0.04 0.27 -0.75 4.56 4.18 2bdqB1 TYR 192 HB2 0.05 0.03 -0.05 -0.04 3.06 3.06 2bdqB1 TYR 192 HB3 0.05 0.20 0.04 -0.04 2.98 3.24 2bdqB1 TYR 192 HD2 0.04 -0.02 -0.14 -0.04 7.15 7.00 2bdqB1 TYR 192 HE2 0.03 0.08 -0.06 -0.04 6.85 6.86 2bdqB1 GLN 193 H -0.63 0.10 -0.34 -0.55 8.47 7.04 2bdqB1 GLN 193 HA -0.34 0.18 0.41 -0.75 4.36 3.85 2bdqB1 GLN 193 HB2 -0.33 -0.04 0.00 -0.04 2.15 1.74 2bdqB1 GLN 193 HB3 -0.19 0.03 -0.08 -0.04 2.02 1.74 2bdqB1 GLN 193 HG2 -0.34 0.08 -0.01 -0.04 2.40 2.09 2bdqB1 GLN 193 HG3 -1.47 -0.01 -0.05 -0.04 2.39 0.82 2bdqB1 GLN 193 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.87 2bdqB1 GLN 193 HE22 -0.07 0.04 -0.01 -0.04 7.69 7.60 2bdqB1 TYR 194 H 0.04 0.09 -0.20 -0.55 8.29 7.66 2bdqB1 TYR 194 HA -0.05 0.07 0.39 -0.75 4.56 4.21 2bdqB1 TYR 194 HB2 -0.04 0.01 0.11 -0.04 3.06 3.09 2bdqB1 TYR 194 HB3 -0.03 0.05 0.14 -0.04 2.98 3.10 2bdqB1 TYR 194 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.04 2bdqB1 TYR 194 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 2bdqB1 ILE 195 H 0.11 0.61 -0.08 -0.55 8.25 8.34 2bdqB1 ILE 195 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 2bdqB1 ILE 195 HB 0.09 0.08 0.01 -0.04 1.89 2.03 2bdqB1 ILE 195 HG12 0.09 -0.05 -0.14 -0.04 1.49 1.35 2bdqB1 ILE 195 HG13 0.08 -0.00 -0.08 -0.04 1.21 1.17 2bdqB1 ILE 195 HG23 0.04 0.01 -0.23 -0.04 0.93 0.71 2bdqB1 ILE 195 HD13 0.22 -0.00 -0.02 -0.04 0.88 1.04 2bdqB1 CYS 196 H -0.00 0.42 -0.33 -0.55 8.50 8.04 2bdqB1 CYS 196 HA -0.00 -0.07 0.46 -0.75 4.58 4.22 2bdqB1 CYS 196 HB2 0.00 0.05 0.16 -0.04 2.97 3.14 2bdqB1 CYS 196 HB3 0.02 0.23 0.06 -0.04 2.97 3.23 2bdqB1 GLN 197 H -0.10 0.49 -0.04 -0.55 8.47 8.27 2bdqB1 GLN 197 HA -0.06 0.08 0.46 -0.75 4.36 4.09 2bdqB1 GLN 197 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.07 2bdqB1 GLN 197 HB3 -0.07 0.05 0.13 -0.04 2.02 2.08 2bdqB1 GLN 197 HG2 -0.22 0.10 0.19 -0.04 2.40 2.43 2bdqB1 GLN 197 HG3 -0.26 0.03 -0.22 -0.04 2.39 1.90 2bdqB1 GLN 197 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 2bdqB1 GLN 197 HE22 -0.18 -0.01 -0.01 -0.04 7.69 7.45 2bdqB1 GLU 198 H -0.24 0.45 -0.23 -0.55 8.60 8.03 2bdqB1 GLU 198 HA -0.15 0.09 0.61 -0.75 4.29 4.08 2bdqB1 GLU 198 HB2 -0.28 0.06 0.05 -0.04 2.09 1.88 2bdqB1 GLU 198 HB3 -0.18 -0.09 0.09 -0.04 1.99 1.77 2bdqB1 GLU 198 HG2 -0.85 0.16 0.04 -0.04 2.34 1.65 2bdqB1 GLU 198 HG3 -0.98 -0.09 -0.01 -0.04 2.34 1.21 2bdqB1 THR 199 H -0.08 0.23 -0.29 -0.55 8.28 7.59 2bdqB1 THR 199 HA -0.04 0.18 1.02 -0.75 4.39 4.80 2bdqB1 THR 199 HB -0.03 -0.06 -0.08 -0.04 4.32 4.11 2bdqB1 THR 199 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 2bdqB1 GLY 200 H -0.04 0.55 0.12 -0.55 8.43 8.51 2bdqB1 GLY 200 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 2bdqB1 GLY 200 HA3 -0.02 0.08 0.69 -0.51 4.01 4.25 2bdqB1 VAL 201 H -0.02 0.01 -0.05 -0.55 8.24 7.64 2bdqB1 VAL 201 HA -0.00 0.07 0.58 -0.75 4.13 4.02 2bdqB1 VAL 201 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 2bdqB1 VAL 201 HG13 0.03 0.06 0.08 -0.04 0.97 1.09 2bdqB1 VAL 201 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 2bdqB1 LYS 202 H 0.02 0.17 0.24 -0.55 8.42 8.29 2bdqB1 LYS 202 HA 0.04 0.23 0.96 -0.75 4.32 4.79 2bdqB1 LYS 202 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 2bdqB1 LYS 202 HB3 0.03 -0.03 0.19 -0.04 1.79 1.93 2bdqB1 LYS 202 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 2bdqB1 LYS 202 HG3 0.01 0.08 -0.25 -0.04 1.46 1.26 2bdqB1 LYS 202 HD2 -0.00 0.25 -0.01 -0.04 1.69 1.89 2bdqB1 LYS 202 HD3 0.00 -0.09 0.10 -0.04 1.68 1.65 2bdqB1 LYS 202 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2bdqB1 LYS 202 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2bdqB1 GLN 203 H 0.04 0.21 0.10 -0.55 8.47 8.28 2bdqB1 GLN 203 HA 0.05 0.34 0.95 -0.75 4.36 4.95 2bdqB1 GLN 203 HB2 0.04 0.03 -0.11 -0.04 2.15 2.06 2bdqB1 GLN 203 HB3 0.04 0.00 -0.11 -0.04 2.02 1.91 2bdqB1 GLN 203 HG2 0.03 0.13 -0.22 -0.04 2.40 2.30 2bdqB1 GLN 203 HG3 0.02 -0.11 -0.29 -0.04 2.39 1.97 2bdqB1 GLN 203 HE21 0.02 0.01 -0.11 -0.04 6.97 6.85 2bdqB1 GLN 203 HE22 0.01 -0.04 -0.08 -0.04 7.69 7.54 2bdqB1 ALA 204 H 0.05 0.61 0.29 -0.55 8.40 8.79 2bdqB1 ALA 204 HA 0.10 0.37 1.06 -0.75 4.34 5.12 2bdqB1 ALA 204 HB3 0.08 -0.03 -0.08 -0.04 1.41 1.34 2bdqB1 HIS 205 H 0.16 0.86 0.40 -0.55 8.41 9.29 2bdqB1 HIS 205 HA 0.01 0.26 0.98 -0.75 4.63 5.13 2bdqB1 HIS 205 HB2 0.02 0.03 -0.13 -0.04 3.26 3.15 2bdqB1 HIS 205 HB3 0.03 0.11 0.09 -0.04 3.20 3.39 2bdqB1 HIS 205 HD2 0.01 -0.23 -0.23 -0.04 6.97 6.48 2bdqB1 HIS 205 HE1 -0.04 0.03 -0.13 -0.04 7.75 7.57 2bdqB1 GLY 206 H -0.43 0.52 0.32 -0.55 8.43 8.30 2bdqB1 GLY 206 HA2 -0.09 -0.07 0.48 -0.51 4.01 3.82 2bdqB1 GLY 206 HA3 -0.03 0.24 0.47 -0.51 4.01 4.19 2bdqB1 THR 207 H -0.06 0.14 0.21 -0.55 8.28 8.02 2bdqB1 THR 207 HA -0.25 0.23 0.76 -0.75 4.39 4.37 2bdqB1 THR 207 HB -0.00 0.03 0.10 -0.04 4.32 4.41 2bdqB1 THR 207 HG23 -0.14 0.07 0.06 -0.04 1.22 1.17 2bdqB1 ARG 208 H 0.04 0.10 -0.11 -0.55 8.46 7.93 2bdqB1 ARG 208 HA 0.10 0.25 0.86 -0.75 4.34 4.79 2bdqB1 ARG 208 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 2bdqB1 ARG 208 HB3 0.05 0.03 0.14 -0.04 1.80 1.98 2bdqB1 ARG 208 HG2 0.06 0.11 -0.26 -0.04 1.67 1.54 2bdqB1 ARG 208 HG3 0.04 -0.06 -0.08 -0.04 1.67 1.53 2bdqB1 ARG 208 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2bdqB1 ARG 208 HD3 0.04 0.05 -0.02 -0.04 3.22 3.25 2bdqB1 ILE 209 H 0.10 0.31 -0.47 -0.55 8.25 7.64 2bdqB1 ILE 209 HA -0.02 0.03 0.16 -0.75 4.18 3.60 2bdqB1 ILE 209 HB -0.02 0.04 -0.10 -0.04 1.89 1.77 2bdqB1 ILE 209 HG12 -0.15 0.05 -0.18 -0.04 1.49 1.17 2bdqB1 ILE 209 HG13 -0.34 0.02 -0.14 -0.04 1.21 0.71 2bdqB1 ILE 209 HG23 0.04 0.01 -0.34 -0.04 0.93 0.60 2bdqB1 ILE 209 HD13 -0.13 -0.02 -0.38 -0.04 0.88 0.32 2bdqB1 THR 210 H 0.01 0.01 -0.46 -0.55 8.28 7.29 2bdqB1 THR 210 HA -0.02 0.31 0.69 -0.75 4.39 4.61 2bdqB1 THR 210 HB -0.05 0.05 -0.02 -0.04 4.32 4.26 2bdqB1 THR 210 HG23 -0.08 0.01 -0.26 -0.04 1.22 0.86