============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 1 0.900 28.970 37.090 -4.145 -99.200 -91.000 PHE 33 1.000 21.470 27.673 -20.048 -99.200 -91.000 PHE 45 1.000 25.629 32.265 -11.714 -99.200 -91.000 PHE 55 1.000 7.487 30.765 -18.488 -99.200 -91.000 TYR 56 0.840 9.249 36.778 -12.325 -99.200 -91.000 HIS 58 0.900 6.493 38.871 -21.263 -99.200 -91.000 HIS 59 0.900 3.985 32.820 -20.412 -99.200 -91.000 PHE 73 1.000 -5.167 30.351 -8.543 -99.200 -91.000 HIS 74 0.900 -0.658 24.471 -3.993 -99.200 -91.000 HIS 76 0.900 0.218 30.184 -12.996 -99.200 -91.000 TRP 91 1.040 17.414 39.323 -11.419 -99.200 -91.000 TRP6 91 1.020 18.446 40.178 -13.364 -99.200 -91.000 PHE 112 1.000 16.570 29.025 -19.293 -99.200 -91.000 TYR 124 0.840 26.822 21.722 -3.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8yA1 HIS 1 HA 0.00 -0.05 0.21 -0.75 4.63 4.05 2b8yA1 HIS 1 HB2 0.02 0.01 0.07 -0.04 3.26 3.31 2b8yA1 HIS 1 HB3 0.03 -0.00 0.02 -0.04 3.20 3.20 2b8yA1 HIS 1 HD2 0.01 -0.06 -0.07 -0.04 6.97 6.80 2b8yA1 HIS 1 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 2b8yA1 LYS 2 H 0.11 0.20 0.10 -0.55 8.42 8.28 2b8yA1 LYS 2 HA 0.12 0.06 0.28 -0.75 4.32 4.03 2b8yA1 LYS 2 HB2 0.05 0.06 -0.03 -0.04 1.87 1.90 2b8yA1 LYS 2 HB3 0.06 -0.02 0.12 -0.04 1.79 1.90 2b8yA1 LYS 2 HG2 0.04 -0.03 0.11 -0.04 1.46 1.55 2b8yA1 LYS 2 HG3 0.03 0.03 0.04 -0.04 1.46 1.52 2b8yA1 LYS 2 HD2 0.04 -0.02 0.07 -0.04 1.69 1.74 2b8yA1 LYS 2 HD3 0.08 -0.02 0.15 -0.04 1.68 1.85 2b8yA1 LYS 2 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 2b8yA1 LYS 2 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 2b8yA1 CYS 3 H 0.04 0.12 -0.31 -0.55 8.50 7.80 2b8yA1 CYS 3 HA -0.01 0.22 0.80 -0.75 4.58 4.84 2b8yA1 CYS 3 HB2 -0.02 -0.03 0.05 -0.04 2.97 2.92 2b8yA1 CYS 3 HB3 -0.07 0.03 0.17 -0.04 2.97 3.06 2b8yA1 ASP 4 H 0.03 0.43 -0.34 -0.55 8.40 7.97 2b8yA1 ASP 4 HA -0.03 0.06 0.44 -0.75 4.63 4.34 2b8yA1 ASP 4 HB2 -0.05 0.22 0.15 -0.04 2.71 2.99 2b8yA1 ASP 4 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 2b8yA1 ILE 5 H -0.03 0.19 0.17 -0.55 8.25 8.03 2b8yA1 ILE 5 HA 0.01 0.12 0.40 -0.75 4.18 3.96 2b8yA1 ILE 5 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 2b8yA1 ILE 5 HG12 -0.02 0.06 0.06 -0.04 1.49 1.55 2b8yA1 ILE 5 HG13 -0.02 -0.10 0.08 -0.04 1.21 1.13 2b8yA1 ILE 5 HG23 -0.00 0.03 0.07 -0.04 0.93 0.99 2b8yA1 ILE 5 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2b8yA1 THR 6 H -0.03 0.08 -0.52 -0.55 8.28 7.27 2b8yA1 THR 6 HA -0.02 0.02 0.46 -0.75 4.39 4.11 2b8yA1 THR 6 HB -0.03 0.08 -0.03 -0.04 4.32 4.30 2b8yA1 THR 6 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 2b8yA1 LEU 7 H 0.01 0.61 -0.29 -0.55 8.37 8.15 2b8yA1 LEU 7 HA 0.01 0.04 0.33 -0.75 4.35 3.97 2b8yA1 LEU 7 HB2 0.09 0.04 0.03 -0.04 1.64 1.75 2b8yA1 LEU 7 HB3 0.16 -0.02 -0.04 -0.04 1.64 1.71 2b8yA1 LEU 7 HG 0.02 0.11 0.01 -0.04 1.64 1.74 2b8yA1 LEU 7 HD13 0.04 0.04 -0.05 -0.04 0.93 0.91 2b8yA1 LEU 7 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2b8yA1 GLN 8 H 0.10 0.22 -0.17 -0.55 8.47 8.07 2b8yA1 GLN 8 HA 0.07 0.04 0.54 -0.75 4.36 4.26 2b8yA1 GLN 8 HB2 0.24 0.01 0.09 -0.04 2.15 2.46 2b8yA1 GLN 8 HB3 0.08 0.12 0.16 -0.04 2.02 2.34 2b8yA1 GLN 8 HG2 0.06 0.01 -0.02 -0.04 2.40 2.41 2b8yA1 GLN 8 HG3 0.02 -0.01 -0.24 -0.04 2.39 2.12 2b8yA1 GLN 8 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.86 2b8yA1 GLN 8 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 2b8yA1 GLU 9 H 0.02 0.45 -0.09 -0.55 8.60 8.43 2b8yA1 GLU 9 HA -0.00 0.01 0.47 -0.75 4.29 4.01 2b8yA1 GLU 9 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 2b8yA1 GLU 9 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2b8yA1 GLU 9 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 2b8yA1 GLU 9 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2b8yA1 ILE 10 H -0.01 0.61 -0.20 -0.55 8.25 8.10 2b8yA1 ILE 10 HA -0.02 0.01 0.55 -0.75 4.18 3.96 2b8yA1 ILE 10 HB -0.02 0.15 0.15 -0.04 1.89 2.12 2b8yA1 ILE 10 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 2b8yA1 ILE 10 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.11 2b8yA1 ILE 10 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2b8yA1 ILE 10 HD13 -0.19 -0.00 -0.21 -0.04 0.88 0.44 2b8yA1 ILE 11 H -0.00 0.54 -0.09 -0.55 8.25 8.14 2b8yA1 ILE 11 HA -0.03 -0.00 0.43 -0.75 4.18 3.83 2b8yA1 ILE 11 HB -0.05 0.08 0.19 -0.04 1.89 2.07 2b8yA1 ILE 11 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.33 2b8yA1 ILE 11 HG13 0.00 0.03 0.00 -0.04 1.21 1.20 2b8yA1 ILE 11 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.69 2b8yA1 ILE 11 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.63 2b8yA1 LYS 12 H -0.02 0.66 -0.15 -0.55 8.42 8.35 2b8yA1 LYS 12 HA -0.03 -0.00 0.40 -0.75 4.32 3.93 2b8yA1 LYS 12 HB2 -0.01 0.13 0.17 -0.04 1.87 2.12 2b8yA1 LYS 12 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 2b8yA1 LYS 12 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.36 2b8yA1 LYS 12 HG3 -0.02 0.22 0.02 -0.04 1.46 1.64 2b8yA1 LYS 12 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2b8yA1 LYS 12 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2b8yA1 LYS 12 HE2 0.00 0.02 -0.19 -0.04 2.99 2.78 2b8yA1 LYS 12 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.85 2b8yA1 ASP 13 H -0.02 0.54 -0.15 -0.55 8.40 8.22 2b8yA1 ASP 13 HA -0.02 -0.02 0.45 -0.75 4.63 4.29 2b8yA1 ASP 13 HB2 -0.01 0.17 0.17 -0.04 2.71 3.00 2b8yA1 ASP 13 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2b8yA1 LEU 14 H -0.02 0.55 -0.20 -0.55 8.37 8.16 2b8yA1 LEU 14 HA -0.01 -0.02 0.41 -0.75 4.35 3.97 2b8yA1 LEU 14 HB2 -0.03 0.09 0.16 -0.04 1.64 1.82 2b8yA1 LEU 14 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2b8yA1 LEU 14 HG -0.01 0.09 0.02 -0.04 1.64 1.70 2b8yA1 LEU 14 HD13 -0.02 -0.03 -0.20 -0.04 0.93 0.64 2b8yA1 LEU 14 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 2b8yA1 ASN 15 H -0.03 0.72 -0.05 -0.55 8.53 8.63 2b8yA1 ASN 15 HA -0.03 0.00 0.45 -0.75 4.76 4.43 2b8yA1 ASN 15 HB2 -0.03 0.14 0.17 -0.04 2.88 3.11 2b8yA1 ASN 15 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.66 2b8yA1 ASN 15 HD21 -0.07 -0.05 -0.07 -0.04 7.03 6.81 2b8yA1 ASN 15 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.58 2b8yA1 SER 16 H -0.02 0.44 -0.24 -0.55 8.46 8.10 2b8yA1 SER 16 HA -0.02 0.04 0.46 -0.75 4.49 4.22 2b8yA1 SER 16 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 2b8yA1 SER 16 HB3 -0.02 -0.07 0.03 -0.04 3.93 3.82 2b8yA1 LEU 17 H -0.02 0.54 -0.05 -0.55 8.37 8.29 2b8yA1 LEU 17 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 2b8yA1 LEU 17 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 2b8yA1 LEU 17 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2b8yA1 LEU 17 HG -0.02 0.05 0.03 -0.04 1.64 1.67 2b8yA1 LEU 17 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 2b8yA1 LEU 17 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2b8yA1 THR 18 H -0.02 0.58 -0.28 -0.55 8.28 8.02 2b8yA1 THR 18 HA -0.01 0.07 0.42 -0.75 4.39 4.11 2b8yA1 THR 18 HB -0.02 -0.06 0.12 -0.04 4.32 4.31 2b8yA1 THR 18 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2b8yA1 GLU 19 H -0.01 0.34 -0.51 -0.55 8.60 7.87 2b8yA1 GLU 19 HA -0.01 0.09 0.77 -0.75 4.29 4.39 2b8yA1 GLU 19 HB2 -0.01 0.12 0.06 -0.04 2.09 2.22 2b8yA1 GLU 19 HB3 -0.00 -0.11 0.08 -0.04 1.99 1.92 2b8yA1 GLU 19 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.24 2b8yA1 GLU 19 HG3 -0.01 0.11 0.01 -0.04 2.34 2.41 2b8yA1 GLN 20 H -0.01 0.44 -0.19 -0.55 8.47 8.17 2b8yA1 GLN 20 HA 0.01 0.00 0.46 -0.75 4.36 4.08 2b8yA1 GLN 20 HB2 -0.00 0.18 0.18 -0.04 2.15 2.47 2b8yA1 GLN 20 HB3 0.02 -0.17 -0.02 -0.04 2.02 1.81 2b8yA1 GLN 20 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.30 2b8yA1 GLN 20 HG3 -0.01 0.08 0.09 -0.04 2.39 2.50 2b8yA1 GLN 20 HE21 -0.04 0.36 0.11 -0.04 6.97 7.36 2b8yA1 GLN 20 HE22 -0.04 0.00 -0.05 -0.04 7.69 7.56 2b8yA1 LYS 21 H 0.02 0.19 0.06 -0.55 8.42 8.13 2b8yA1 LYS 21 HA 0.02 0.09 0.65 -0.75 4.32 4.32 2b8yA1 LYS 21 HB2 0.01 0.13 -0.09 -0.04 1.87 1.88 2b8yA1 LYS 21 HB3 0.01 -0.00 0.15 -0.04 1.79 1.91 2b8yA1 LYS 21 HG2 0.02 -0.05 -0.11 -0.04 1.46 1.27 2b8yA1 LYS 21 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 2b8yA1 LYS 21 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 2b8yA1 LYS 21 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2b8yA1 LYS 21 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2b8yA1 LYS 21 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2b8yA1 THR 22 H 0.03 0.11 0.06 -0.55 8.28 7.94 2b8yA1 THR 22 HA 0.03 0.27 0.86 -0.75 4.39 4.80 2b8yA1 THR 22 HB 0.05 -0.01 0.20 -0.04 4.32 4.53 2b8yA1 THR 22 HG23 0.05 0.04 -0.19 -0.04 1.22 1.08 2b8yA1 LEU 23 H 0.03 0.22 0.18 -0.55 8.37 8.26 2b8yA1 LEU 23 HA 0.02 0.11 0.53 -0.75 4.35 4.26 2b8yA1 LEU 23 HB2 0.01 0.00 0.18 -0.04 1.64 1.80 2b8yA1 LEU 23 HB3 0.02 0.12 0.20 -0.04 1.64 1.94 2b8yA1 LEU 23 HG -0.00 -0.02 -0.17 -0.04 1.64 1.40 2b8yA1 LEU 23 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2b8yA1 LEU 23 HD23 0.00 0.05 0.08 -0.04 0.89 0.99 2b8yA1 CYS 24 H 0.06 0.09 -0.14 -0.55 8.50 7.96 2b8yA1 CYS 24 HA 0.02 0.11 0.28 -0.75 4.58 4.24 2b8yA1 CYS 24 HB2 0.13 0.03 0.11 -0.04 2.97 3.20 2b8yA1 CYS 24 HB3 0.18 0.02 -0.03 -0.04 2.97 3.10 2b8yA1 THR 25 H 0.06 -0.01 -0.26 -0.55 8.28 7.52 2b8yA1 THR 25 HA 0.02 0.14 0.36 -0.75 4.39 4.15 2b8yA1 THR 25 HB -0.00 0.00 0.10 -0.04 4.32 4.38 2b8yA1 THR 25 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 2b8yA1 GLU 26 H 0.05 0.32 -0.48 -0.55 8.60 7.94 2b8yA1 GLU 26 HA 0.04 0.00 0.85 -0.75 4.29 4.42 2b8yA1 GLU 26 HB2 0.03 0.15 0.10 -0.04 2.09 2.34 2b8yA1 GLU 26 HB3 0.03 -0.05 0.09 -0.04 1.99 2.02 2b8yA1 GLU 26 HG2 0.03 0.06 -0.03 -0.04 2.34 2.35 2b8yA1 GLU 26 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2b8yA1 LEU 27 H 0.09 0.37 -0.20 -0.55 8.37 8.08 2b8yA1 LEU 27 HA 0.05 0.05 0.58 -0.75 4.35 4.28 2b8yA1 LEU 27 HB2 0.07 0.12 0.11 -0.04 1.64 1.91 2b8yA1 LEU 27 HB3 -0.08 -0.04 0.12 -0.04 1.64 1.60 2b8yA1 LEU 27 HG -0.04 0.17 0.11 -0.04 1.64 1.84 2b8yA1 LEU 27 HD13 -0.49 -0.03 -0.01 -0.04 0.93 0.36 2b8yA1 LEU 27 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 2b8yA1 THR 28 H 0.13 0.09 0.13 -0.55 8.28 8.08 2b8yA1 THR 28 HA 0.10 0.20 0.61 -0.75 4.39 4.55 2b8yA1 THR 28 HB 0.06 0.08 -0.13 -0.04 4.32 4.30 2b8yA1 THR 28 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.97 2b8yA1 VAL 29 H 0.03 0.76 0.28 -0.55 8.24 8.76 2b8yA1 VAL 29 HA 0.04 0.16 0.71 -0.75 4.13 4.29 2b8yA1 VAL 29 HB -0.39 0.01 0.07 -0.04 2.12 1.77 2b8yA1 VAL 29 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.73 2b8yA1 VAL 29 HG23 -0.44 -0.01 -0.19 -0.04 0.95 0.27 2b8yA1 THR 30 H -0.06 0.13 0.11 -0.55 8.28 7.92 2b8yA1 THR 30 HA 0.00 0.23 0.63 -0.75 4.39 4.50 2b8yA1 THR 30 HB -0.05 -0.08 0.10 -0.04 4.32 4.25 2b8yA1 THR 30 HG23 -0.01 0.04 -0.26 -0.04 1.22 0.94 2b8yA1 ASP 31 H 0.03 0.78 0.15 -0.55 8.40 8.82 2b8yA1 ASP 31 HA 0.22 0.06 0.36 -0.75 4.63 4.52 2b8yA1 ASP 31 HB2 0.10 0.01 -0.18 -0.04 2.71 2.59 2b8yA1 ASP 31 HB3 0.07 0.01 0.07 -0.04 2.70 2.81 2b8yA1 ILE 32 H 0.06 0.39 0.20 -0.55 8.25 8.35 2b8yA1 ILE 32 HA -0.11 0.02 0.40 -0.75 4.18 3.73 2b8yA1 ILE 32 HB -0.28 0.00 0.07 -0.04 1.89 1.64 2b8yA1 ILE 32 HG12 -0.57 0.01 0.05 -0.04 1.49 0.93 2b8yA1 ILE 32 HG13 -1.97 0.03 -0.26 -0.04 1.21 -1.03 2b8yA1 ILE 32 HG23 -0.06 0.05 -0.05 -0.04 0.93 0.83 2b8yA1 ILE 32 HD13 -0.41 0.01 -0.09 -0.04 0.88 0.36 2b8yA1 PHE 33 H -0.14 0.07 -0.36 -0.55 8.34 7.36 2b8yA1 PHE 33 HA -0.02 0.19 0.66 -0.75 4.62 4.70 2b8yA1 PHE 33 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.07 2b8yA1 PHE 33 HB3 -0.05 0.07 0.10 -0.04 3.06 3.14 2b8yA1 PHE 33 HD2 -0.14 0.02 -0.05 -0.04 7.28 7.07 2b8yA1 PHE 33 HE2 -0.82 0.06 -0.03 -0.04 7.38 6.55 2b8yA1 PHE 33 HZ -0.36 0.02 -0.04 -0.04 7.32 6.91 2b8yA1 ALA 34 H 0.04 0.39 -0.45 -0.55 8.40 7.84 2b8yA1 ALA 34 HA 0.06 0.18 0.69 -0.75 4.34 4.52 2b8yA1 ALA 34 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2b8yA1 ALA 35 H 0.02 0.15 -0.30 -0.55 8.40 7.72 2b8yA1 ALA 35 HA 0.01 0.02 0.48 -0.75 4.34 4.09 2b8yA1 ALA 35 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2b8yA1 SER 36 H 0.01 0.09 0.14 -0.55 8.46 8.16 2b8yA1 SER 36 HA 0.01 0.19 0.54 -0.75 4.49 4.48 2b8yA1 SER 36 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 2b8yA1 SER 36 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 2b8yA1 LYS 37 H 0.00 -0.13 -0.29 -0.55 8.42 7.44 2b8yA1 LYS 37 HA 0.01 0.03 0.08 -0.75 4.32 3.68 2b8yA1 LYS 37 HB2 0.01 0.08 -0.69 -0.04 1.87 1.22 2b8yA1 LYS 37 HB3 -0.00 0.06 0.40 -0.04 1.79 2.21 2b8yA1 LYS 37 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.49 2b8yA1 LYS 37 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 2b8yA1 LYS 37 HD2 0.00 0.05 -0.09 -0.04 1.69 1.62 2b8yA1 LYS 37 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2b8yA1 LYS 37 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2b8yA1 LYS 37 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2b8yA1 ASN 38 H -0.01 -0.01 -0.00 -0.55 8.53 7.96 2b8yA1 ASN 38 HA -0.01 0.32 0.71 -0.75 4.76 5.03 2b8yA1 ASN 38 HB2 -0.01 0.03 0.15 -0.04 2.88 3.01 2b8yA1 ASN 38 HB3 -0.01 0.07 -0.12 -0.04 2.79 2.70 2b8yA1 ASN 38 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 2b8yA1 ASN 38 HD22 -0.00 0.11 -0.16 -0.04 7.74 7.65 2b8yA1 THR 39 H -0.02 0.35 -0.00 -0.55 8.28 8.06 2b8yA1 THR 39 HA -0.02 0.13 0.66 -0.75 4.39 4.40 2b8yA1 THR 39 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 2b8yA1 THR 39 HG23 -0.03 0.04 -0.36 -0.04 1.22 0.83 2b8yA1 THR 40 H -0.03 0.11 0.14 -0.55 8.28 7.95 2b8yA1 THR 40 HA -0.04 0.19 0.57 -0.75 4.39 4.35 2b8yA1 THR 40 HB -0.02 0.12 0.16 -0.04 4.32 4.54 2b8yA1 THR 40 HG23 -0.02 -0.17 0.07 -0.04 1.22 1.06 2b8yA1 GLU 41 H -0.08 0.20 0.19 -0.55 8.60 8.37 2b8yA1 GLU 41 HA -0.29 0.12 0.49 -0.75 4.29 3.86 2b8yA1 GLU 41 HB2 -0.09 0.03 0.18 -0.04 2.09 2.17 2b8yA1 GLU 41 HB3 -0.08 0.03 0.09 -0.04 1.99 1.99 2b8yA1 GLU 41 HG2 -0.67 -0.03 0.02 -0.04 2.34 1.61 2b8yA1 GLU 41 HG3 -0.19 0.03 0.06 -0.04 2.34 2.20 2b8yA1 LYS 42 H -0.05 0.08 -0.04 -0.55 8.42 7.86 2b8yA1 LYS 42 HA 0.15 0.21 0.42 -0.75 4.32 4.34 2b8yA1 LYS 42 HB2 0.01 -0.17 0.12 -0.04 1.87 1.79 2b8yA1 LYS 42 HB3 0.04 0.10 -0.04 -0.04 1.79 1.85 2b8yA1 LYS 42 HG2 0.08 0.29 0.16 -0.04 1.46 1.95 2b8yA1 LYS 42 HG3 0.03 -0.12 0.08 -0.04 1.46 1.41 2b8yA1 LYS 42 HD2 0.02 -0.13 0.03 -0.04 1.69 1.57 2b8yA1 LYS 42 HD3 0.03 0.29 0.08 -0.04 1.68 2.03 2b8yA1 LYS 42 HE2 -0.01 -0.10 0.04 -0.04 2.99 2.87 2b8yA1 LYS 42 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 2b8yA1 GLU 43 H -0.04 -0.02 -0.38 -0.55 8.60 7.61 2b8yA1 GLU 43 HA 0.01 0.10 0.38 -0.75 4.29 4.03 2b8yA1 GLU 43 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 2b8yA1 GLU 43 HB3 -0.04 0.05 0.06 -0.04 1.99 2.02 2b8yA1 GLU 43 HG2 -0.03 -0.00 -0.13 -0.04 2.34 2.13 2b8yA1 GLU 43 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2b8yA1 THR 44 H -0.15 0.51 -0.25 -0.55 8.28 7.85 2b8yA1 THR 44 HA -0.10 -0.01 0.47 -0.75 4.39 3.99 2b8yA1 THR 44 HB -0.37 0.16 0.16 -0.04 4.32 4.23 2b8yA1 THR 44 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.99 2b8yA1 PHE 45 H -0.29 0.57 -0.14 -0.55 8.34 7.92 2b8yA1 PHE 45 HA -0.06 -0.02 0.43 -0.75 4.62 4.22 2b8yA1 PHE 45 HB2 -0.03 0.15 0.03 -0.04 3.15 3.26 2b8yA1 PHE 45 HB3 -0.07 0.05 0.02 -0.04 3.06 3.02 2b8yA1 PHE 45 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.12 2b8yA1 PHE 45 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2b8yA1 PHE 45 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2b8yA1 CYS 46 H 0.03 0.40 -0.30 -0.55 8.50 8.09 2b8yA1 CYS 46 HA -0.24 0.04 0.32 -0.75 4.58 3.94 2b8yA1 CYS 46 HB2 0.12 0.05 -0.03 -0.04 2.97 3.07 2b8yA1 CYS 46 HB3 0.04 0.06 0.06 -0.04 2.97 3.08 2b8yA1 ARG 47 H -0.05 0.57 -0.16 -0.55 8.46 8.27 2b8yA1 ARG 47 HA -0.05 0.07 0.39 -0.75 4.34 4.00 2b8yA1 ARG 47 HB2 -0.09 0.14 0.19 -0.04 1.90 2.10 2b8yA1 ARG 47 HB3 -0.10 -0.13 0.01 -0.04 1.80 1.54 2b8yA1 ARG 47 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.51 2b8yA1 ARG 47 HG3 -0.04 0.13 0.04 -0.04 1.67 1.76 2b8yA1 ARG 47 HD2 -0.05 -0.04 -0.12 -0.04 3.22 2.97 2b8yA1 ARG 47 HD3 -0.07 0.00 -0.20 -0.04 3.22 2.91 2b8yA1 ALA 48 H -0.05 0.59 -0.17 -0.55 8.40 8.22 2b8yA1 ALA 48 HA 0.18 -0.04 0.38 -0.75 4.34 4.10 2b8yA1 ALA 48 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 2b8yA1 ALA 49 H -0.31 0.68 -0.13 -0.55 8.40 8.09 2b8yA1 ALA 49 HA -0.35 -0.03 0.46 -0.75 4.34 3.66 2b8yA1 ALA 49 HB3 -1.72 0.02 0.06 -0.04 1.41 -0.26 2b8yA1 THR 50 H -0.27 0.49 -0.34 -0.55 8.28 7.61 2b8yA1 THR 50 HA 0.24 0.03 0.45 -0.75 4.39 4.35 2b8yA1 THR 50 HB -0.01 0.12 0.23 -0.04 4.32 4.61 2b8yA1 THR 50 HG23 0.08 -0.04 -0.04 -0.04 1.22 1.18 2b8yA1 VAL 51 H -0.08 0.53 0.05 -0.55 8.24 8.19 2b8yA1 VAL 51 HA -0.08 0.03 0.51 -0.75 4.13 3.83 2b8yA1 VAL 51 HB -0.23 -0.12 0.17 -0.04 2.12 1.89 2b8yA1 VAL 51 HG13 -0.09 0.07 0.11 -0.04 0.97 1.01 2b8yA1 VAL 51 HG23 -0.41 0.04 0.09 -0.04 0.95 0.63 2b8yA1 LEU 52 H -0.08 0.57 -0.13 -0.55 8.37 8.18 2b8yA1 LEU 52 HA -0.02 0.00 0.48 -0.75 4.35 4.06 2b8yA1 LEU 52 HB2 0.03 0.09 0.09 -0.04 1.64 1.82 2b8yA1 LEU 52 HB3 0.11 -0.04 0.04 -0.04 1.64 1.71 2b8yA1 LEU 52 HG 0.03 0.13 0.09 -0.04 1.64 1.85 2b8yA1 LEU 52 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.95 2b8yA1 LEU 52 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2b8yA1 ARG 53 H -0.02 0.52 -0.20 -0.55 8.46 8.20 2b8yA1 ARG 53 HA -0.87 -0.01 0.53 -0.75 4.34 3.23 2b8yA1 ARG 53 HB2 0.28 0.09 0.17 -0.04 1.90 2.40 2b8yA1 ARG 53 HB3 0.08 0.12 0.19 -0.04 1.80 2.16 2b8yA1 ARG 53 HG2 -0.12 -0.01 -0.11 -0.04 1.67 1.38 2b8yA1 ARG 53 HG3 -0.28 -0.07 0.07 -0.04 1.67 1.34 2b8yA1 ARG 53 HD2 0.38 0.00 0.01 -0.04 3.22 3.57 2b8yA1 ARG 53 HD3 0.18 0.02 0.00 -0.04 3.22 3.38 2b8yA1 GLN 54 H -0.13 0.58 -0.08 -0.55 8.47 8.28 2b8yA1 GLN 54 HA -0.43 -0.00 0.49 -0.75 4.36 3.66 2b8yA1 GLN 54 HB2 -0.10 0.21 0.26 -0.04 2.15 2.47 2b8yA1 GLN 54 HB3 -0.19 -0.06 0.04 -0.04 2.02 1.77 2b8yA1 GLN 54 HG2 -0.12 -0.06 0.07 -0.04 2.40 2.25 2b8yA1 GLN 54 HG3 -0.08 0.22 0.12 -0.04 2.39 2.61 2b8yA1 GLN 54 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 2b8yA1 GLN 54 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 2b8yA1 PHE 55 H 0.01 0.50 -0.14 -0.55 8.34 8.17 2b8yA1 PHE 55 HA 0.00 0.03 0.40 -0.75 4.62 4.30 2b8yA1 PHE 55 HB2 -0.05 0.05 0.12 -0.04 3.15 3.23 2b8yA1 PHE 55 HB3 0.01 0.08 0.17 -0.04 3.06 3.27 2b8yA1 PHE 55 HD2 0.12 0.07 -0.25 -0.04 7.28 7.18 2b8yA1 PHE 55 HE2 0.04 -0.02 -0.24 -0.04 7.38 7.12 2b8yA1 PHE 55 HZ -0.09 0.18 -0.04 -0.04 7.32 7.33 2b8yA1 TYR 56 H 0.08 0.65 0.02 -0.55 8.29 8.49 2b8yA1 TYR 56 HA 0.21 0.00 0.37 -0.75 4.56 4.39 2b8yA1 TYR 56 HB2 0.10 -0.05 0.10 -0.04 3.06 3.17 2b8yA1 TYR 56 HB3 0.16 -0.00 0.09 -0.04 2.98 3.19 2b8yA1 TYR 56 HD2 0.07 -0.01 -0.29 -0.04 7.15 6.87 2b8yA1 TYR 56 HE2 0.09 -0.02 -0.05 -0.04 6.85 6.82 2b8yA1 SER 57 H -0.44 0.55 -0.24 -0.55 8.46 7.78 2b8yA1 SER 57 HA 0.08 -0.01 0.44 -0.75 4.49 4.25 2b8yA1 SER 57 HB2 -0.41 0.11 0.17 -0.04 3.95 3.78 2b8yA1 SER 57 HB3 -0.11 -0.08 0.03 -0.04 3.93 3.73 2b8yA1 HIS 58 H -0.30 0.55 -0.12 -0.55 8.41 8.00 2b8yA1 HIS 58 HA -0.19 0.06 0.57 -0.75 4.63 4.32 2b8yA1 HIS 58 HB2 -0.60 0.13 0.15 -0.04 3.26 2.90 2b8yA1 HIS 58 HB3 -0.54 -0.10 0.07 -0.04 3.20 2.59 2b8yA1 HIS 58 HD2 -0.12 -0.01 -0.14 -0.04 6.97 6.66 2b8yA1 HIS 58 HE1 -0.08 -0.04 0.01 -0.04 7.75 7.60 2b8yA1 HIS 59 H -0.10 0.44 -0.20 -0.55 8.41 8.00 2b8yA1 HIS 59 HA -0.03 0.11 0.96 -0.75 4.63 4.92 2b8yA1 HIS 59 HB2 -0.36 0.16 0.02 -0.04 3.26 3.03 2b8yA1 HIS 59 HB3 -0.06 -0.11 0.09 -0.04 3.20 3.08 2b8yA1 HIS 59 HD2 -2.30 0.04 0.01 -0.04 6.97 4.67 2b8yA1 HIS 59 HE1 -0.12 -0.04 -0.02 -0.04 7.75 7.53 2b8yA1 GLU 60 H 0.14 0.47 -0.06 -0.55 8.60 8.61 2b8yA1 GLU 60 HA 0.27 0.01 0.39 -0.75 4.29 4.21 2b8yA1 GLU 60 HB2 0.17 0.11 0.17 -0.04 2.09 2.50 2b8yA1 GLU 60 HB3 0.14 0.02 0.11 -0.04 1.99 2.22 2b8yA1 GLU 60 HG2 0.15 -0.01 -0.17 -0.04 2.34 2.27 2b8yA1 GLU 60 HG3 0.12 -0.04 0.08 -0.04 2.34 2.47 2b8yA1 LYS 61 H 0.11 0.15 -0.33 -0.55 8.42 7.80 2b8yA1 LYS 61 HA 0.11 0.24 0.83 -0.75 4.32 4.75 2b8yA1 LYS 61 HB2 0.05 0.03 0.03 -0.04 1.87 1.94 2b8yA1 LYS 61 HB3 0.04 -0.03 0.14 -0.04 1.79 1.90 2b8yA1 LYS 61 HG2 0.12 0.08 -0.32 -0.04 1.46 1.30 2b8yA1 LYS 61 HG3 0.08 0.01 -0.09 -0.04 1.46 1.42 2b8yA1 LYS 61 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 2b8yA1 LYS 61 HD3 0.05 -0.01 0.01 -0.04 1.68 1.68 2b8yA1 LYS 61 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 2b8yA1 LYS 61 HE3 0.09 0.01 -0.02 -0.04 2.99 3.03 2b8yA1 ASP 62 H 0.10 0.40 -0.35 -0.55 8.40 8.00 2b8yA1 ASP 62 HA 0.02 0.07 0.46 -0.75 4.63 4.43 2b8yA1 ASP 62 HB2 0.16 0.15 0.23 -0.04 2.71 3.21 2b8yA1 ASP 62 HB3 0.09 -0.00 0.19 -0.04 2.70 2.93 2b8yA1 THR 63 H -0.01 0.21 0.22 -0.55 8.28 8.15 2b8yA1 THR 63 HA -0.05 0.11 0.49 -0.75 4.39 4.19 2b8yA1 THR 63 HB -0.03 0.02 0.09 -0.04 4.32 4.35 2b8yA1 THR 63 HG23 -0.02 0.03 0.10 -0.04 1.22 1.29 2b8yA1 ARG 64 H -0.01 0.10 -0.25 -0.55 8.46 7.75 2b8yA1 ARG 64 HA -0.02 0.12 0.58 -0.75 4.34 4.28 2b8yA1 ARG 64 HB2 -0.02 0.03 -0.05 -0.04 1.90 1.82 2b8yA1 ARG 64 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 2b8yA1 ARG 64 HG2 -0.01 0.03 0.00 -0.04 1.67 1.66 2b8yA1 ARG 64 HG3 -0.00 -0.08 0.01 -0.04 1.67 1.55 2b8yA1 ARG 64 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2b8yA1 ARG 64 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 2b8yA1 CYS 65 H -0.06 0.39 -0.40 -0.55 8.50 7.88 2b8yA1 CYS 65 HA -0.02 0.03 0.78 -0.75 4.58 4.62 2b8yA1 CYS 65 HB2 -0.12 0.24 0.09 -0.04 2.97 3.14 2b8yA1 CYS 65 HB3 -0.02 0.00 0.01 -0.04 2.97 2.92 2b8yA1 LEU 66 H -0.16 0.22 -0.01 -0.55 8.37 7.87 2b8yA1 LEU 66 HA -0.43 0.08 0.17 -0.75 4.35 3.42 2b8yA1 LEU 66 HB2 -0.12 -0.04 0.04 -0.04 1.64 1.48 2b8yA1 LEU 66 HB3 -0.17 0.02 -0.03 -0.04 1.64 1.42 2b8yA1 LEU 66 HG -0.15 0.09 -0.18 -0.04 1.64 1.36 2b8yA1 LEU 66 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2b8yA1 LEU 66 HD23 0.08 0.01 0.05 -0.04 0.89 0.98 2b8yA1 GLY 67 H -0.05 0.05 -0.38 -0.55 8.43 7.51 2b8yA1 GLY 67 HA2 0.02 -0.09 0.22 -0.51 4.01 3.65 2b8yA1 GLY 67 HA3 0.08 0.11 0.26 -0.51 4.01 3.96 2b8yA1 ALA 68 H 0.02 0.02 0.15 -0.55 8.40 8.04 2b8yA1 ALA 68 HA -0.02 0.25 0.84 -0.75 4.34 4.65 2b8yA1 ALA 68 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 2b8yA1 THR 69 H 0.04 -0.07 0.13 -0.55 8.28 7.84 2b8yA1 THR 69 HA 0.03 0.27 0.63 -0.75 4.39 4.57 2b8yA1 THR 69 HB 0.04 -0.01 0.19 -0.04 4.32 4.50 2b8yA1 THR 69 HG23 0.03 0.04 0.04 -0.04 1.22 1.28 2b8yA1 ALA 70 H 0.06 0.20 0.19 -0.55 8.40 8.30 2b8yA1 ALA 70 HA 0.17 0.17 0.48 -0.75 4.34 4.41 2b8yA1 ALA 70 HB3 0.06 0.03 0.12 -0.04 1.41 1.59 2b8yA1 GLN 71 H 0.07 0.09 -0.05 -0.55 8.47 8.03 2b8yA1 GLN 71 HA 0.11 0.13 0.41 -0.75 4.36 4.25 2b8yA1 GLN 71 HB2 0.05 0.04 0.11 -0.04 2.15 2.30 2b8yA1 GLN 71 HB3 0.06 -0.06 0.07 -0.04 2.02 2.04 2b8yA1 GLN 71 HG2 0.08 0.01 -0.19 -0.04 2.40 2.25 2b8yA1 GLN 71 HG3 0.08 0.03 0.04 -0.04 2.39 2.50 2b8yA1 GLN 71 HE21 0.03 0.05 0.01 -0.04 6.97 7.02 2b8yA1 GLN 71 HE22 0.03 -0.08 0.04 -0.04 7.69 7.64 2b8yA1 GLN 72 H 0.10 -0.01 -0.30 -0.55 8.47 7.72 2b8yA1 GLN 72 HA 0.10 0.08 0.44 -0.75 4.36 4.23 2b8yA1 GLN 72 HB2 0.09 -0.05 0.14 -0.04 2.15 2.29 2b8yA1 GLN 72 HB3 0.09 0.09 0.02 -0.04 2.02 2.18 2b8yA1 GLN 72 HG2 0.06 0.09 0.07 -0.04 2.40 2.58 2b8yA1 GLN 72 HG3 0.06 -0.04 0.07 -0.04 2.39 2.44 2b8yA1 GLN 72 HE21 0.02 0.05 0.07 -0.04 6.97 7.07 2b8yA1 GLN 72 HE22 0.03 0.06 0.06 -0.04 7.69 7.80 2b8yA1 PHE 73 H 0.26 0.43 -0.16 -0.55 8.34 8.31 2b8yA1 PHE 73 HA 0.09 0.32 0.51 -0.75 4.62 4.79 2b8yA1 PHE 73 HB2 0.05 0.10 0.09 -0.04 3.15 3.34 2b8yA1 PHE 73 HB3 0.07 -0.03 0.15 -0.04 3.06 3.21 2b8yA1 PHE 73 HD2 0.08 0.06 0.10 -0.04 7.28 7.49 2b8yA1 PHE 73 HE2 0.09 -0.01 0.02 -0.04 7.38 7.43 2b8yA1 PHE 73 HZ 0.06 -0.02 0.00 -0.04 7.32 7.32 2b8yA1 HIS 74 H 0.21 0.63 -0.06 -0.55 8.41 8.64 2b8yA1 HIS 74 HA -0.19 0.02 0.50 -0.75 4.63 4.20 2b8yA1 HIS 74 HB2 -0.02 -0.00 0.12 -0.04 3.26 3.31 2b8yA1 HIS 74 HB3 0.01 0.07 0.18 -0.04 3.20 3.41 2b8yA1 HIS 74 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.85 2b8yA1 HIS 74 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.66 2b8yA1 ARG 75 H 0.09 0.54 -0.17 -0.55 8.46 8.36 2b8yA1 ARG 75 HA -0.17 0.01 0.40 -0.75 4.34 3.83 2b8yA1 ARG 75 HB2 0.07 0.07 0.18 -0.04 1.90 2.17 2b8yA1 ARG 75 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 2b8yA1 ARG 75 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 2b8yA1 ARG 75 HG3 0.10 0.17 0.09 -0.04 1.67 1.99 2b8yA1 ARG 75 HD2 0.06 -0.06 -0.04 -0.04 3.22 3.14 2b8yA1 ARG 75 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2b8yA1 HIS 76 H 0.15 0.55 -0.18 -0.55 8.41 8.38 2b8yA1 HIS 76 HA 0.03 -0.05 0.50 -0.75 4.63 4.36 2b8yA1 HIS 76 HB2 0.11 0.12 0.14 -0.04 3.26 3.59 2b8yA1 HIS 76 HB3 0.16 0.15 0.21 -0.04 3.20 3.68 2b8yA1 HIS 76 HD2 0.22 -0.00 -0.06 -0.04 6.97 7.08 2b8yA1 HIS 76 HE1 0.14 0.09 -0.06 -0.04 7.75 7.88 2b8yA1 LYS 77 H -0.13 0.65 -0.03 -0.55 8.42 8.36 2b8yA1 LYS 77 HA -0.22 0.02 0.49 -0.75 4.32 3.87 2b8yA1 LYS 77 HB2 -0.31 0.09 0.19 -0.04 1.87 1.81 2b8yA1 LYS 77 HB3 -0.20 -0.07 0.04 -0.04 1.79 1.52 2b8yA1 LYS 77 HG2 -0.13 -0.03 0.07 -0.04 1.46 1.32 2b8yA1 LYS 77 HG3 -0.53 0.14 0.10 -0.04 1.46 1.13 2b8yA1 LYS 77 HD2 -0.24 -0.04 0.02 -0.04 1.69 1.38 2b8yA1 LYS 77 HD3 -0.40 -0.01 0.01 -0.04 1.68 1.24 2b8yA1 LYS 77 HE2 -2.03 0.02 -0.11 -0.04 2.99 0.84 2b8yA1 LYS 77 HE3 -0.48 0.01 -0.01 -0.04 2.99 2.46 2b8yA1 GLN 78 H -0.27 0.58 -0.18 -0.55 8.47 8.06 2b8yA1 GLN 78 HA -0.16 -0.01 0.47 -0.75 4.36 3.89 2b8yA1 GLN 78 HB2 -0.25 0.13 0.19 -0.04 2.15 2.18 2b8yA1 GLN 78 HB3 -0.14 -0.03 -0.07 -0.04 2.02 1.74 2b8yA1 GLN 78 HG2 -0.19 -0.06 0.04 -0.04 2.40 2.15 2b8yA1 GLN 78 HG3 -0.60 0.07 0.04 -0.04 2.39 1.86 2b8yA1 GLN 78 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2b8yA1 GLN 78 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 2b8yA1 LEU 79 H -0.13 0.57 -0.16 -0.55 8.37 8.11 2b8yA1 LEU 79 HA -0.05 0.00 0.45 -0.75 4.35 4.00 2b8yA1 LEU 79 HB2 -0.02 0.02 0.14 -0.04 1.64 1.74 2b8yA1 LEU 79 HB3 -0.07 0.15 0.22 -0.04 1.64 1.90 2b8yA1 LEU 79 HG 0.03 -0.04 -0.23 -0.04 1.64 1.36 2b8yA1 LEU 79 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 2b8yA1 LEU 79 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2b8yA1 ILE 80 H -0.22 0.63 -0.06 -0.55 8.25 8.05 2b8yA1 ILE 80 HA -0.02 -0.01 0.44 -0.75 4.18 3.83 2b8yA1 ILE 80 HB -0.17 0.10 0.17 -0.04 1.89 1.94 2b8yA1 ILE 80 HG12 -0.59 0.24 0.10 -0.04 1.49 1.20 2b8yA1 ILE 80 HG13 -0.24 0.04 0.06 -0.04 1.21 1.03 2b8yA1 ILE 80 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.75 2b8yA1 ILE 80 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 2b8yA1 ARG 81 H -0.13 0.66 -0.07 -0.55 8.46 8.37 2b8yA1 ARG 81 HA -0.12 -0.01 0.46 -0.75 4.34 3.92 2b8yA1 ARG 81 HB2 -0.10 0.13 0.22 -0.04 1.90 2.11 2b8yA1 ARG 81 HB3 -0.07 -0.06 -0.01 -0.04 1.80 1.62 2b8yA1 ARG 81 HG2 -0.08 -0.06 0.06 -0.04 1.67 1.55 2b8yA1 ARG 81 HG3 -0.10 0.14 0.08 -0.04 1.67 1.74 2b8yA1 ARG 81 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 2b8yA1 ARG 81 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2b8yA1 ASP 82 H -0.08 0.67 -0.14 -0.55 8.40 8.31 2b8yA1 ASP 82 HA -0.04 -0.02 0.48 -0.75 4.63 4.30 2b8yA1 ASP 82 HB2 -0.04 0.13 0.16 -0.04 2.71 2.91 2b8yA1 ASP 82 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.64 2b8yA1 LEU 83 H -0.04 0.71 -0.05 -0.55 8.37 8.44 2b8yA1 LEU 83 HA 0.03 -0.00 0.59 -0.75 4.35 4.22 2b8yA1 LEU 83 HB2 0.06 0.11 0.19 -0.04 1.64 1.95 2b8yA1 LEU 83 HB3 0.23 -0.06 0.02 -0.04 1.64 1.79 2b8yA1 LEU 83 HG 0.02 0.18 0.07 -0.04 1.64 1.87 2b8yA1 LEU 83 HD13 0.18 -0.03 -0.09 -0.04 0.93 0.95 2b8yA1 LEU 83 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2b8yA1 LYS 84 H -0.18 0.69 -0.11 -0.55 8.42 8.26 2b8yA1 LYS 84 HA -0.22 0.01 0.51 -0.75 4.32 3.86 2b8yA1 LYS 84 HB2 -0.20 0.14 0.16 -0.04 1.87 1.93 2b8yA1 LYS 84 HB3 -0.20 -0.07 0.02 -0.04 1.79 1.51 2b8yA1 LYS 84 HG2 -1.28 -0.06 0.02 -0.04 1.46 0.11 2b8yA1 LYS 84 HG3 -0.85 0.11 0.06 -0.04 1.46 0.74 2b8yA1 LYS 84 HD2 -0.23 0.02 -0.07 -0.04 1.69 1.37 2b8yA1 LYS 84 HD3 -0.22 -0.04 -0.01 -0.04 1.68 1.37 2b8yA1 LYS 84 HE2 -0.23 -0.02 -0.04 -0.04 2.99 2.66 2b8yA1 LYS 84 HE3 -0.27 0.01 -0.05 -0.04 2.99 2.64 2b8yA1 ARG 85 H -0.06 0.55 -0.10 -0.55 8.46 8.30 2b8yA1 ARG 85 HA -0.00 0.01 0.47 -0.75 4.34 4.06 2b8yA1 ARG 85 HB2 -0.02 0.09 0.22 -0.04 1.90 2.15 2b8yA1 ARG 85 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 2b8yA1 ARG 85 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 2b8yA1 ARG 85 HG3 -0.04 0.12 0.08 -0.04 1.67 1.79 2b8yA1 ARG 85 HD2 -0.04 0.00 -0.09 -0.04 3.22 3.05 2b8yA1 ARG 85 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2b8yA1 LEU 86 H 0.00 0.66 -0.11 -0.55 8.37 8.37 2b8yA1 LEU 86 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 2b8yA1 LEU 86 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 2b8yA1 LEU 86 HB3 0.03 0.13 0.21 -0.04 1.64 1.97 2b8yA1 LEU 86 HG 0.03 -0.01 -0.27 -0.04 1.64 1.34 2b8yA1 LEU 86 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2b8yA1 LEU 86 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 2b8yA1 ASP 87 H 0.07 0.65 -0.19 -0.55 8.40 8.38 2b8yA1 ASP 87 HA -0.03 -0.03 0.43 -0.75 4.63 4.24 2b8yA1 ASP 87 HB2 0.27 0.23 0.14 -0.04 2.71 3.31 2b8yA1 ASP 87 HB3 0.31 0.05 0.13 -0.04 2.70 3.15 2b8yA1 ARG 88 H 0.13 0.70 -0.10 -0.55 8.46 8.63 2b8yA1 ARG 88 HA 0.28 -0.02 0.46 -0.75 4.34 4.30 2b8yA1 ARG 88 HB2 0.09 0.07 0.16 -0.04 1.90 2.18 2b8yA1 ARG 88 HB3 0.06 0.18 0.20 -0.04 1.80 2.20 2b8yA1 ARG 88 HG2 0.06 -0.03 -0.24 -0.04 1.67 1.43 2b8yA1 ARG 88 HG3 0.08 -0.05 0.02 -0.04 1.67 1.68 2b8yA1 ARG 88 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 2b8yA1 ARG 88 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2b8yA1 ASN 89 H 0.04 0.53 -0.19 -0.55 8.53 8.37 2b8yA1 ASN 89 HA 0.02 0.00 0.54 -0.75 4.76 4.57 2b8yA1 ASN 89 HB2 -0.02 0.14 0.13 -0.04 2.88 3.09 2b8yA1 ASN 89 HB3 -0.04 -0.05 -0.02 -0.04 2.79 2.63 2b8yA1 ASN 89 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 2b8yA1 ASN 89 HD22 -0.01 0.03 -0.16 -0.04 7.74 7.56 2b8yA1 LEU 90 H -0.05 0.65 -0.06 -0.55 8.37 8.37 2b8yA1 LEU 90 HA -0.23 -0.00 0.46 -0.75 4.35 3.82 2b8yA1 LEU 90 HB2 -0.25 0.10 0.19 -0.04 1.64 1.65 2b8yA1 LEU 90 HB3 -0.21 0.02 0.05 -0.04 1.64 1.46 2b8yA1 LEU 90 HG -0.07 0.13 0.04 -0.04 1.64 1.70 2b8yA1 LEU 90 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2b8yA1 LEU 90 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2b8yA1 TRP 91 H 0.06 0.65 -0.09 -0.55 7.97 8.04 2b8yA1 TRP 91 HA 0.05 0.02 0.42 -0.75 4.62 4.36 2b8yA1 TRP 91 HB2 0.03 0.14 0.15 -0.04 3.23 3.51 2b8yA1 TRP 91 HB3 0.03 -0.07 0.00 -0.04 3.23 3.16 2b8yA1 TRP 91 HD1 0.07 -0.01 -0.21 -0.04 7.22 7.03 2b8yA1 TRP 91 HE1 0.07 -0.01 -0.03 -0.04 10.20 10.19 2b8yA1 TRP 91 HE3 0.04 -0.05 0.08 -0.04 7.59 7.62 2b8yA1 TRP 91 HZ2 0.00 0.01 -0.14 -0.04 7.44 7.27 2b8yA1 TRP 91 HZ3 0.03 0.11 0.18 -0.04 7.13 7.40 2b8yA1 TRP 91 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 2b8yA1 GLY 92 H 0.17 0.45 -0.25 -0.55 8.43 8.25 2b8yA1 GLY 92 HA2 0.14 -0.02 0.39 -0.51 4.01 4.01 2b8yA1 GLY 92 HA3 0.09 0.04 0.30 -0.51 4.01 3.93 2b8yA1 LEU 93 H -0.02 0.33 -0.40 -0.55 8.37 7.74 2b8yA1 LEU 93 HA 0.06 0.05 0.47 -0.75 4.35 4.18 2b8yA1 LEU 93 HB2 -0.41 0.12 0.15 -0.04 1.64 1.45 2b8yA1 LEU 93 HB3 -0.79 -0.04 -0.06 -0.04 1.64 0.70 2b8yA1 LEU 93 HG -0.18 -0.00 0.00 -0.04 1.64 1.42 2b8yA1 LEU 93 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 2b8yA1 LEU 93 HD23 -0.76 -0.02 -0.09 -0.04 0.89 -0.01 2b8yA1 ALA 94 H 0.11 0.33 -0.21 -0.55 8.40 8.08 2b8yA1 ALA 94 HA 0.23 0.01 0.47 -0.75 4.34 4.30 2b8yA1 ALA 94 HB3 0.20 -0.01 0.02 -0.04 1.41 1.58 2b8yA1 GLY 95 H 0.17 0.47 -0.03 -0.55 8.43 8.49 2b8yA1 GLY 95 HA2 0.10 0.00 0.26 -0.51 4.01 3.87 2b8yA1 GLY 95 HA3 0.06 0.05 0.41 -0.51 4.01 4.02 2b8yA1 LEU 96 H 0.23 0.26 -0.17 -0.55 8.37 8.14 2b8yA1 LEU 96 HA 0.09 0.03 0.55 -0.75 4.35 4.27 2b8yA1 LEU 96 HB2 0.12 0.07 -0.35 -0.04 1.64 1.44 2b8yA1 LEU 96 HB3 0.11 -0.04 -0.21 -0.04 1.64 1.46 2b8yA1 LEU 96 HG 0.06 0.19 0.15 -0.04 1.64 1.99 2b8yA1 LEU 96 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 2b8yA1 LEU 96 HD23 0.05 -0.03 0.02 -0.04 0.89 0.88 2b8yA1 ASN 97 H 0.08 0.08 0.12 -0.55 8.53 8.27 2b8yA1 ASN 97 HA 0.33 0.24 0.85 -0.75 4.76 5.42 2b8yA1 ASN 97 HB2 -0.06 -0.01 0.01 -0.04 2.88 2.78 2b8yA1 ASN 97 HB3 -0.01 0.00 -0.03 -0.04 2.79 2.71 2b8yA1 ASN 97 HD21 -0.15 0.01 -0.00 -0.04 7.03 6.84 2b8yA1 ASN 97 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.57 2b8yA1 SER 98 H 0.08 0.00 0.05 -0.55 8.46 8.05 2b8yA1 SER 98 HA 0.06 0.12 0.57 -0.75 4.49 4.49 2b8yA1 SER 98 HB2 0.03 0.04 0.09 -0.04 3.95 4.08 2b8yA1 SER 98 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 2b8yA1 CYS 99 H 0.08 0.27 -0.04 -0.55 8.50 8.27 2b8yA1 CYS 99 HA 0.03 0.12 0.52 -0.75 4.58 4.50 2b8yA1 CYS 99 HB2 0.02 0.01 -0.01 -0.04 2.97 2.94 2b8yA1 CYS 99 HB3 0.06 0.04 -0.22 -0.04 2.97 2.80 2b8yA1 PRO 100 HA 0.02 0.04 0.41 -0.51 4.44 4.40 2b8yA1 PRO 100 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 2b8yA1 PRO 100 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 2b8yA1 PRO 100 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2b8yA1 PRO 100 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 2b8yA1 PRO 100 HD2 0.01 0.12 0.09 -0.04 3.68 3.86 2b8yA1 PRO 100 HD3 0.03 0.09 -0.12 -0.04 3.65 3.61 2b8yA1 VAL 101 H 0.01 0.16 0.21 -0.55 8.24 8.07 2b8yA1 VAL 101 HA -0.02 0.10 0.87 -0.75 4.13 4.33 2b8yA1 VAL 101 HB -0.03 -0.08 0.05 -0.04 2.12 2.02 2b8yA1 VAL 101 HG13 -0.02 0.04 0.06 -0.04 0.97 1.01 2b8yA1 VAL 101 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 2b8yA1 LYS 102 H -0.01 0.10 0.11 -0.55 8.42 8.07 2b8yA1 LYS 102 HA -0.00 0.27 0.80 -0.75 4.32 4.64 2b8yA1 LYS 102 HB2 -0.00 -0.03 -0.00 -0.04 1.87 1.79 2b8yA1 LYS 102 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 2b8yA1 LYS 102 HG2 0.00 0.04 -0.31 -0.04 1.46 1.15 2b8yA1 LYS 102 HG3 -0.00 0.07 -0.19 -0.04 1.46 1.30 2b8yA1 LYS 102 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 2b8yA1 LYS 102 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2b8yA1 LYS 102 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2b8yA1 LYS 102 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2b8yA1 GLU 103 H -0.01 -0.02 -0.09 -0.55 8.60 7.93 2b8yA1 GLU 103 HA 0.00 0.00 0.21 -0.75 4.29 3.75 2b8yA1 GLU 103 HB2 -0.01 -0.06 -0.12 -0.04 2.09 1.86 2b8yA1 GLU 103 HB3 0.01 0.04 -0.14 -0.04 1.99 1.86 2b8yA1 GLU 103 HG2 -0.00 0.12 -0.03 -0.04 2.34 2.39 2b8yA1 GLU 103 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 2b8yA1 ALA 104 H 0.01 0.04 0.17 -0.55 8.40 8.07 2b8yA1 ALA 104 HA 0.01 0.19 0.68 -0.75 4.34 4.47 2b8yA1 ALA 104 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2b8yA1 ASN 105 H 0.02 -0.01 0.06 -0.55 8.53 8.06 2b8yA1 ASN 105 HA 0.03 0.04 0.30 -0.75 4.76 4.37 2b8yA1 ASN 105 HB2 0.03 0.01 0.12 -0.04 2.88 3.00 2b8yA1 ASN 105 HB3 0.04 -0.06 0.05 -0.04 2.79 2.79 2b8yA1 ASN 105 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 2b8yA1 ASN 105 HD22 0.03 -0.04 0.07 -0.04 7.74 7.76 2b8yA1 GLN 106 H 0.03 0.16 0.21 -0.55 8.47 8.32 2b8yA1 GLN 106 HA 0.04 0.22 1.01 -0.75 4.36 4.88 2b8yA1 GLN 106 HB2 0.04 -0.06 0.10 -0.04 2.15 2.19 2b8yA1 GLN 106 HB3 0.05 0.01 -0.07 -0.04 2.02 1.96 2b8yA1 GLN 106 HG2 0.03 0.12 -0.06 -0.04 2.40 2.44 2b8yA1 GLN 106 HG3 0.03 -0.04 -0.05 -0.04 2.39 2.29 2b8yA1 GLN 106 HE21 0.01 -0.11 -0.13 -0.04 6.97 6.71 2b8yA1 GLN 106 HE22 0.02 0.35 -0.22 -0.04 7.69 7.79 2b8yA1 SER 107 H 0.07 0.45 0.17 -0.55 8.46 8.62 2b8yA1 SER 107 HA 0.07 0.21 0.93 -0.75 4.49 4.95 2b8yA1 SER 107 HB2 0.10 -0.03 0.09 -0.04 3.95 4.07 2b8yA1 SER 107 HB3 0.13 -0.04 -0.09 -0.04 3.93 3.89 2b8yA1 THR 108 H 0.06 0.10 0.11 -0.55 8.28 8.00 2b8yA1 THR 108 HA 0.06 0.28 0.29 -0.75 4.39 4.27 2b8yA1 THR 108 HB 0.04 0.19 0.24 -0.04 4.32 4.75 2b8yA1 THR 108 HG23 0.04 0.05 0.10 -0.04 1.22 1.37 2b8yA1 LEU 109 H 0.02 0.76 0.18 -0.55 8.37 8.78 2b8yA1 LEU 109 HA -0.09 -0.01 0.42 -0.75 4.35 3.91 2b8yA1 LEU 109 HB2 -0.53 0.10 0.05 -0.04 1.64 1.21 2b8yA1 LEU 109 HB3 -0.19 0.04 0.18 -0.04 1.64 1.63 2b8yA1 LEU 109 HG -0.20 -0.04 -0.18 -0.04 1.64 1.18 2b8yA1 LEU 109 HD13 -0.59 -0.01 -0.02 -0.04 0.93 0.27 2b8yA1 LEU 109 HD23 -0.67 -0.00 -0.08 -0.04 0.89 0.09 2b8yA1 GLU 110 H 0.00 0.58 0.02 -0.55 8.60 8.65 2b8yA1 GLU 110 HA 0.00 0.10 0.38 -0.75 4.29 4.02 2b8yA1 GLU 110 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2b8yA1 GLU 110 HB3 0.02 -0.10 0.09 -0.04 1.99 1.96 2b8yA1 GLU 110 HG2 0.01 -0.06 -0.16 -0.04 2.34 2.09 2b8yA1 GLU 110 HG3 0.00 0.14 0.05 -0.04 2.34 2.49 2b8yA1 ASN 111 H 0.05 0.11 -0.25 -0.55 8.53 7.89 2b8yA1 ASN 111 HA 0.02 0.08 0.34 -0.75 4.76 4.44 2b8yA1 ASN 111 HB2 0.07 0.01 0.08 -0.04 2.88 3.00 2b8yA1 ASN 111 HB3 0.05 0.01 -0.02 -0.04 2.79 2.79 2b8yA1 ASN 111 HD21 0.03 0.04 0.03 -0.04 7.03 7.08 2b8yA1 ASN 111 HD22 0.04 -0.05 0.06 -0.04 7.74 7.75 2b8yA1 PHE 112 H 0.21 0.53 -0.25 -0.55 8.34 8.28 2b8yA1 PHE 112 HA 0.14 -0.03 0.46 -0.75 4.62 4.44 2b8yA1 PHE 112 HB2 0.06 0.00 -0.00 -0.04 3.15 3.17 2b8yA1 PHE 112 HB3 0.00 0.16 0.13 -0.04 3.06 3.31 2b8yA1 PHE 112 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.15 2b8yA1 PHE 112 HE2 -0.12 -0.08 0.02 -0.04 7.38 7.15 2b8yA1 PHE 112 HZ -0.07 -0.01 0.05 -0.04 7.32 7.24 2b8yA1 LEU 113 H 0.18 0.78 -0.06 -0.55 8.37 8.72 2b8yA1 LEU 113 HA 0.04 -0.01 0.50 -0.75 4.35 4.13 2b8yA1 LEU 113 HB2 0.03 0.16 0.11 -0.04 1.64 1.89 2b8yA1 LEU 113 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 2b8yA1 LEU 113 HG 0.12 0.08 0.03 -0.04 1.64 1.82 2b8yA1 LEU 113 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2b8yA1 LEU 113 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.91 2b8yA1 GLU 114 H -0.02 0.52 -0.11 -0.55 8.60 8.44 2b8yA1 GLU 114 HA -0.06 0.05 0.49 -0.75 4.29 4.01 2b8yA1 GLU 114 HB2 -0.04 0.06 0.14 -0.04 2.09 2.22 2b8yA1 GLU 114 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.85 2b8yA1 GLU 114 HG2 -0.02 0.11 0.07 -0.04 2.34 2.46 2b8yA1 GLU 114 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 2b8yA1 ARG 115 H -0.16 0.50 -0.22 -0.55 8.46 8.03 2b8yA1 ARG 115 HA -0.26 0.05 0.52 -0.75 4.34 3.89 2b8yA1 ARG 115 HB2 -0.22 0.08 0.13 -0.04 1.90 1.84 2b8yA1 ARG 115 HB3 -0.60 0.06 0.11 -0.04 1.80 1.34 2b8yA1 ARG 115 HG2 -0.45 -0.02 -0.01 -0.04 1.67 1.15 2b8yA1 ARG 115 HG3 -1.06 -0.04 -0.12 -0.04 1.67 0.41 2b8yA1 ARG 115 HD2 -0.26 -0.02 0.12 -0.04 3.22 3.02 2b8yA1 ARG 115 HD3 -0.18 0.02 0.01 -0.04 3.22 3.03 2b8yA1 LEU 116 H -0.37 0.57 -0.11 -0.55 8.37 7.91 2b8yA1 LEU 116 HA -0.39 -0.01 0.42 -0.75 4.35 3.62 2b8yA1 LEU 116 HB2 -0.26 0.02 0.11 -0.04 1.64 1.47 2b8yA1 LEU 116 HB3 -0.13 0.13 0.15 -0.04 1.64 1.76 2b8yA1 LEU 116 HG -0.00 -0.01 -0.17 -0.04 1.64 1.42 2b8yA1 LEU 116 HD13 0.13 -0.02 0.02 -0.04 0.93 1.01 2b8yA1 LEU 116 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2b8yA1 LYS 117 H -0.14 0.53 -0.28 -0.55 8.42 7.98 2b8yA1 LYS 117 HA -0.06 -0.01 0.40 -0.75 4.32 3.90 2b8yA1 LYS 117 HB2 -0.06 0.10 0.09 -0.04 1.87 1.96 2b8yA1 LYS 117 HB3 -0.08 0.13 0.11 -0.04 1.79 1.91 2b8yA1 LYS 117 HG2 -0.06 -0.06 -0.12 -0.04 1.46 1.18 2b8yA1 LYS 117 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 2b8yA1 LYS 117 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 2b8yA1 LYS 117 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.49 2b8yA1 LYS 117 HE2 -0.04 -0.08 -0.44 -0.04 2.99 2.39 2b8yA1 LYS 117 HE3 -0.04 0.04 -0.13 -0.04 2.99 2.82 2b8yA1 THR 118 H -0.14 0.51 -0.15 -0.55 8.28 7.94 2b8yA1 THR 118 HA -0.08 0.01 0.51 -0.75 4.39 4.07 2b8yA1 THR 118 HB -0.18 0.16 0.18 -0.04 4.32 4.44 2b8yA1 THR 118 HG23 -0.09 -0.02 -0.06 -0.04 1.22 1.01 2b8yA1 ILE 119 H -0.20 0.52 -0.16 -0.55 8.25 7.87 2b8yA1 ILE 119 HA -0.08 0.02 0.43 -0.75 4.18 3.79 2b8yA1 ILE 119 HB -0.19 0.11 0.17 -0.04 1.89 1.95 2b8yA1 ILE 119 HG12 -0.13 -0.03 0.02 -0.04 1.49 1.31 2b8yA1 ILE 119 HG13 -0.26 0.00 0.02 -0.04 1.21 0.94 2b8yA1 ILE 119 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2b8yA1 ILE 119 HD13 -0.55 -0.01 -0.08 -0.04 0.88 0.21 2b8yA1 MET 120 H -0.04 0.62 -0.12 -0.55 8.47 8.39 2b8yA1 MET 120 HA 0.09 0.01 0.48 -0.75 4.52 4.35 2b8yA1 MET 120 HB2 -0.00 0.08 0.14 -0.04 2.15 2.32 2b8yA1 MET 120 HB3 0.05 -0.04 0.01 -0.04 2.03 2.00 2b8yA1 MET 120 HG2 0.04 0.26 0.05 -0.04 2.63 2.94 2b8yA1 MET 120 HG3 0.04 -0.05 -0.07 -0.04 2.56 2.43 2b8yA1 MET 120 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 2b8yA1 ARG 121 H -0.02 0.72 -0.03 -0.55 8.46 8.57 2b8yA1 ARG 121 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 2b8yA1 ARG 121 HB2 -0.04 0.11 0.13 -0.04 1.90 2.06 2b8yA1 ARG 121 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.69 2b8yA1 ARG 121 HG2 -0.10 -0.08 0.04 -0.04 1.67 1.49 2b8yA1 ARG 121 HG3 -0.06 0.22 0.10 -0.04 1.67 1.88 2b8yA1 ARG 121 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.04 2b8yA1 ARG 121 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.05 2b8yA1 GLU 122 H -0.00 0.51 -0.26 -0.55 8.60 8.30 2b8yA1 GLU 122 HA 0.02 0.01 0.53 -0.75 4.29 4.09 2b8yA1 GLU 122 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 2b8yA1 GLU 122 HB3 -0.01 0.15 0.20 -0.04 1.99 2.29 2b8yA1 GLU 122 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.24 2b8yA1 GLU 122 HG3 0.00 -0.01 -0.24 -0.04 2.34 2.05 2b8yA1 LYS 123 H 0.05 0.52 -0.06 -0.55 8.42 8.39 2b8yA1 LYS 123 HA 0.05 0.01 0.47 -0.75 4.32 4.09 2b8yA1 LYS 123 HB2 0.12 0.11 0.22 -0.04 1.87 2.28 2b8yA1 LYS 123 HB3 0.11 0.00 -0.01 -0.04 1.79 1.86 2b8yA1 LYS 123 HG2 0.07 -0.04 0.05 -0.04 1.46 1.50 2b8yA1 LYS 123 HG3 0.04 -0.00 0.06 -0.04 1.46 1.52 2b8yA1 LYS 123 HD2 0.14 0.05 -0.08 -0.04 1.69 1.76 2b8yA1 LYS 123 HD3 0.35 -0.01 0.01 -0.04 1.68 1.99 2b8yA1 LYS 123 HE2 -0.14 -0.04 0.00 -0.04 2.99 2.78 2b8yA1 LYS 123 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.87 2b8yA1 TYR 124 H 0.18 0.55 -0.13 -0.55 8.29 8.34 2b8yA1 TYR 124 HA 0.01 0.01 0.46 -0.75 4.56 4.29 2b8yA1 TYR 124 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 2b8yA1 TYR 124 HB3 -0.00 0.14 0.15 -0.04 2.98 3.23 2b8yA1 TYR 124 HD2 -0.00 0.02 -0.26 -0.04 7.15 6.87 2b8yA1 TYR 124 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 2b8yA1 SER 125 H 0.16 0.59 -0.13 -0.55 8.46 8.53 2b8yA1 SER 125 HA 0.14 -0.00 0.42 -0.75 4.49 4.29 2b8yA1 SER 125 HB2 0.07 -0.01 0.14 -0.04 3.95 4.10 2b8yA1 SER 125 HB3 0.05 0.09 0.20 -0.04 3.93 4.23 2b8yA1 LYS 126 H 0.04 0.47 -0.27 -0.55 8.42 8.11 2b8yA1 LYS 126 HA 0.01 0.03 0.44 -0.75 4.32 4.05 2b8yA1 LYS 126 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 2b8yA1 LYS 126 HB3 0.01 -0.09 0.08 -0.04 1.79 1.75 2b8yA1 LYS 126 HG2 0.01 0.08 0.03 -0.04 1.46 1.55 2b8yA1 LYS 126 HG3 0.01 -0.09 0.01 -0.04 1.46 1.34 2b8yA1 LYS 126 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 2b8yA1 LYS 126 HD3 0.01 0.06 0.02 -0.04 1.68 1.72 2b8yA1 LYS 126 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2b8yA1 LYS 126 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 2b8yA1 CYS 127 H -0.03 0.32 -0.49 -0.55 8.50 7.75 2b8yA1 CYS 127 HA -0.04 0.04 0.70 -0.75 4.58 4.52 2b8yA1 CYS 127 HB2 -0.20 0.16 0.16 -0.04 2.97 3.06 2b8yA1 CYS 127 HB3 -0.14 -0.11 0.04 -0.04 2.97 2.72 2b8yA1 SER 128 H -0.05 0.34 -0.11 -0.55 8.46 8.09 2b8yA1 SER 128 HA -0.07 0.08 0.85 -0.75 4.49 4.61 2b8yA1 SER 128 HB2 -0.02 -0.12 0.08 -0.04 3.95 3.86 2b8yA1 SER 128 HB3 -0.18 -0.05 -0.00 -0.04 3.93 3.65 2b8yA1 SER 129 H -0.01 0.02 0.06 -0.55 8.46 7.98 2b8yA1 SER 129 HA -0.00 0.15 0.18 -0.75 4.49 4.07 2b8yA1 SER 129 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2b8yA1 SER 129 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97