============================================================================= 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. TYR 3 0.840 0.931 1.404 -13.118 -99.200 -91.000 TYR 4 0.840 3.191 8.722 -9.838 -99.200 -91.000 HIS 12 0.900 3.767 17.094 -10.253 -99.200 -91.000 TRP 19 1.040 7.730 13.704 -9.748 -99.200 -91.000 TRP6 19 1.020 5.772 12.419 -9.902 -99.200 -91.000 HIS 23 0.900 15.855 4.348 -15.603 -99.200 -91.000 HIS 24 0.900 10.079 2.545 -20.237 -99.200 -91.000 TYR 27 0.840 14.804 7.569 -11.098 -99.200 -91.000 TYR 32 0.840 20.906 14.216 -6.763 -99.200 -91.000 HIS 36 0.900 22.320 15.975 -11.635 -99.200 -91.000 PHE 55 1.000 19.663 7.571 -15.193 -99.200 -91.000 HIS 60 0.900 22.596 9.809 -13.978 -99.200 -91.000 TYR 71 0.840 16.639 12.124 -3.795 -99.200 -91.000 HIS 77 0.900 -1.901 5.143 -17.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib7A8 VAL 4 H -0.19 0.05 0.12 -0.55 8.24 7.67 1ib7A8 VAL 4 HA -0.19 0.00 0.19 -0.75 4.13 3.39 1ib7A8 VAL 4 HB -0.15 0.02 0.04 -0.04 2.12 1.98 1ib7A8 VAL 4 HG13 -0.71 -0.02 -0.23 -0.04 0.97 -0.03 1ib7A8 VAL 4 HG23 -0.16 0.00 0.06 -0.04 0.95 0.82 1ib7A8 LYS 5 H -0.35 0.11 0.21 -0.55 8.42 7.83 1ib7A8 LYS 5 HA -0.42 0.20 1.02 -0.75 4.32 4.36 1ib7A8 LYS 5 HB2 -0.14 0.10 0.04 -0.04 1.87 1.84 1ib7A8 LYS 5 HB3 -0.39 -0.06 0.10 -0.04 1.79 1.40 1ib7A8 LYS 5 HG2 0.26 0.00 -0.06 -0.04 1.46 1.63 1ib7A8 LYS 5 HG3 -0.27 -0.01 -0.11 -0.04 1.46 1.03 1ib7A8 LYS 5 HD2 -0.07 0.04 -0.02 -0.04 1.69 1.61 1ib7A8 LYS 5 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1ib7A8 LYS 5 HE2 -0.16 -0.13 0.17 -0.04 2.99 2.83 1ib7A8 LYS 5 HE3 -0.12 0.13 0.16 -0.04 2.99 3.11 1ib7A8 TYR 6 H -0.34 0.21 0.13 -0.55 8.29 7.74 1ib7A8 TYR 6 HA -0.26 0.31 0.80 -0.75 4.56 4.65 1ib7A8 TYR 6 HB2 -0.14 0.02 0.16 -0.04 3.06 3.06 1ib7A8 TYR 6 HB3 -0.04 -0.08 -0.03 -0.04 2.98 2.80 1ib7A8 TYR 6 HD2 -0.04 0.02 -0.13 -0.04 7.15 6.96 1ib7A8 TYR 6 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.77 1ib7A8 TYR 7 H 0.01 0.46 0.48 -0.55 8.29 8.70 1ib7A8 TYR 7 HA 0.14 0.21 0.95 -0.75 4.56 5.10 1ib7A8 TYR 7 HB2 0.33 -0.07 -0.00 -0.04 3.06 3.27 1ib7A8 TYR 7 HB3 0.39 -0.02 0.05 -0.04 2.98 3.36 1ib7A8 TYR 7 HD2 0.10 -0.05 -0.26 -0.04 7.15 6.91 1ib7A8 TYR 7 HE2 -0.09 -0.02 -0.20 -0.04 6.85 6.50 1ib7A8 THR 8 H 0.22 0.19 0.20 -0.55 8.28 8.34 1ib7A8 THR 8 HA 0.15 0.13 0.69 -0.75 4.39 4.61 1ib7A8 THR 8 HB 0.07 -0.04 0.12 -0.04 4.32 4.43 1ib7A8 THR 8 HG23 0.03 0.05 0.05 -0.04 1.22 1.31 1ib7A8 LEU 9 H 0.12 0.21 0.18 -0.55 8.37 8.33 1ib7A8 LEU 9 HA 0.13 0.11 0.33 -0.75 4.35 4.17 1ib7A8 LEU 9 HB2 0.07 0.11 0.06 -0.04 1.64 1.84 1ib7A8 LEU 9 HB3 0.08 -0.03 0.09 -0.04 1.64 1.73 1ib7A8 LEU 9 HG 0.04 0.03 -0.32 -0.04 1.64 1.35 1ib7A8 LEU 9 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 1ib7A8 LEU 9 HD23 0.05 -0.07 -0.01 -0.04 0.89 0.82 1ib7A8 GLU 10 H 0.06 -0.07 -0.63 -0.55 8.60 7.42 1ib7A8 GLU 10 HA 0.00 0.15 0.39 -0.75 4.29 4.08 1ib7A8 GLU 10 HB2 0.02 -0.09 0.04 -0.04 2.09 2.02 1ib7A8 GLU 10 HB3 -0.02 0.06 -0.09 -0.04 1.99 1.90 1ib7A8 GLU 10 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1ib7A8 GLU 10 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1ib7A8 GLU 11 H 0.07 0.33 -0.19 -0.55 8.60 8.26 1ib7A8 GLU 11 HA -0.26 0.07 0.32 -0.75 4.29 3.67 1ib7A8 GLU 11 HB2 0.19 0.09 0.16 -0.04 2.09 2.49 1ib7A8 GLU 11 HB3 0.15 0.01 -0.01 -0.04 1.99 2.11 1ib7A8 GLU 11 HG2 -0.16 0.05 -0.05 -0.04 2.34 2.14 1ib7A8 GLU 11 HG3 0.04 0.04 -0.01 -0.04 2.34 2.36 1ib7A8 ILE 12 H 0.25 0.15 -0.10 -0.55 8.25 8.01 1ib7A8 ILE 12 HA 0.28 0.02 0.24 -0.75 4.18 3.97 1ib7A8 ILE 12 HB 0.16 0.21 0.08 -0.04 1.89 2.30 1ib7A8 ILE 12 HG12 0.14 -0.03 -0.08 -0.04 1.49 1.49 1ib7A8 ILE 12 HG13 0.14 0.14 0.06 -0.04 1.21 1.50 1ib7A8 ILE 12 HG23 0.41 -0.03 -0.08 -0.04 0.93 1.18 1ib7A8 ILE 12 HD13 0.31 -0.04 -0.12 -0.04 0.88 0.99 1ib7A8 GLN 13 H 0.02 0.22 -0.69 -0.55 8.47 7.48 1ib7A8 GLN 13 HA 0.01 -0.01 0.30 -0.75 4.36 3.90 1ib7A8 GLN 13 HB2 -0.03 0.15 0.18 -0.04 2.15 2.40 1ib7A8 GLN 13 HB3 -0.04 -0.04 0.02 -0.04 2.02 1.92 1ib7A8 GLN 13 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.34 1ib7A8 GLN 13 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.31 1ib7A8 GLN 13 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 1ib7A8 GLN 13 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1ib7A8 LYS 14 H -0.18 0.56 0.17 -0.55 8.42 8.41 1ib7A8 LYS 14 HA -0.15 -0.02 0.41 -0.75 4.32 3.81 1ib7A8 LYS 14 HB2 -0.28 -0.07 0.12 -0.04 1.87 1.60 1ib7A8 LYS 14 HB3 -0.20 -0.05 0.14 -0.04 1.79 1.65 1ib7A8 LYS 14 HG2 -0.44 0.31 0.33 -0.04 1.46 1.61 1ib7A8 LYS 14 HG3 -1.27 -0.00 -0.11 -0.04 1.46 0.04 1ib7A8 LYS 14 HD2 -0.36 -0.10 -0.07 -0.04 1.69 1.12 1ib7A8 LYS 14 HD3 -0.29 -0.02 -0.03 -0.04 1.68 1.30 1ib7A8 LYS 14 HE2 -0.16 0.15 -0.06 -0.04 2.99 2.89 1ib7A8 LYS 14 HE3 -0.12 -0.14 -0.17 -0.04 2.99 2.52 1ib7A8 HIS 15 H -0.22 0.47 -0.96 -0.55 8.41 7.16 1ib7A8 HIS 15 HA -0.19 0.05 0.86 -0.75 4.63 4.60 1ib7A8 HIS 15 HB2 -0.31 -0.11 -0.07 -0.04 3.26 2.74 1ib7A8 HIS 15 HB3 -0.51 -0.02 -0.00 -0.04 3.20 2.63 1ib7A8 HIS 15 HD2 -0.75 -0.26 -0.49 -0.04 6.97 5.42 1ib7A8 HIS 15 HE1 -0.32 -0.01 -0.10 -0.04 7.75 7.28 1ib7A8 LYS 16 H -0.03 0.23 -0.44 -0.55 8.42 7.62 1ib7A8 LYS 16 HA 0.05 0.05 1.04 -0.75 4.32 4.70 1ib7A8 LYS 16 HB2 0.02 0.19 0.23 -0.04 1.87 2.27 1ib7A8 LYS 16 HB3 0.00 -0.05 0.19 -0.04 1.79 1.90 1ib7A8 LYS 16 HG2 0.02 -0.01 0.17 -0.04 1.46 1.60 1ib7A8 LYS 16 HG3 0.04 -0.06 0.25 -0.04 1.46 1.65 1ib7A8 LYS 16 HD2 0.04 -0.07 0.02 -0.04 1.69 1.64 1ib7A8 LYS 16 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1ib7A8 LYS 16 HE2 0.02 -0.05 0.01 -0.04 2.99 2.92 1ib7A8 LYS 16 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1ib7A8 ASP 17 H 0.02 0.35 -0.30 -0.55 8.40 7.92 1ib7A8 ASP 17 HA 0.01 0.24 0.94 -0.75 4.63 5.07 1ib7A8 ASP 17 HB2 -0.00 0.04 0.02 -0.04 2.71 2.72 1ib7A8 ASP 17 HB3 0.00 -0.15 0.05 -0.04 2.70 2.57 1ib7A8 SER 18 H 0.02 0.16 0.08 -0.55 8.46 8.17 1ib7A8 SER 18 HA 0.04 0.10 0.26 -0.75 4.49 4.13 1ib7A8 SER 18 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 1ib7A8 SER 18 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 1ib7A8 LYS 19 H 0.01 0.02 -0.23 -0.55 8.42 7.67 1ib7A8 LYS 19 HA 0.01 0.03 0.30 -0.75 4.32 3.91 1ib7A8 LYS 19 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 1ib7A8 LYS 19 HB3 -0.00 0.06 -0.06 -0.04 1.79 1.75 1ib7A8 LYS 19 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 1ib7A8 LYS 19 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 1ib7A8 LYS 19 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1ib7A8 LYS 19 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.57 1ib7A8 LYS 19 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ib7A8 LYS 19 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 1ib7A8 SER 20 H 0.01 0.11 -0.44 -0.55 8.46 7.59 1ib7A8 SER 20 HA -0.00 0.12 0.81 -0.75 4.49 4.66 1ib7A8 SER 20 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 1ib7A8 SER 20 HB3 -0.46 -0.03 -0.04 -0.04 3.93 3.36 1ib7A8 THR 21 H 0.11 0.10 -0.02 -0.55 8.28 7.92 1ib7A8 THR 21 HA 0.11 0.34 0.90 -0.75 4.39 4.99 1ib7A8 THR 21 HB 0.12 -0.06 -0.06 -0.04 4.32 4.28 1ib7A8 THR 21 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 1ib7A8 TRP 22 H 0.27 0.60 0.26 -0.55 7.97 8.55 1ib7A8 TRP 22 HA 0.02 0.26 0.77 -0.75 4.62 4.92 1ib7A8 TRP 22 HB2 0.05 0.12 0.00 -0.04 3.23 3.36 1ib7A8 TRP 22 HB3 0.02 -0.12 -0.10 -0.04 3.23 3.00 1ib7A8 TRP 22 HD1 -0.04 0.16 -0.55 -0.04 7.22 6.74 1ib7A8 TRP 22 HE1 -0.16 0.02 -0.11 -0.04 10.20 9.91 1ib7A8 TRP 22 HE3 -0.00 -0.05 -0.14 -0.04 7.59 7.36 1ib7A8 TRP 22 HZ2 -0.40 0.04 -0.10 -0.04 7.44 6.94 1ib7A8 TRP 22 HZ3 -0.48 -0.09 -0.13 -0.04 7.13 6.40 1ib7A8 TRP 22 HH2 -1.79 0.01 -0.13 -0.04 7.19 5.24 1ib7A8 VAL 23 H 0.05 -0.08 0.05 -0.55 8.24 7.71 1ib7A8 VAL 23 HA 0.06 0.54 0.46 -0.75 4.13 4.43 1ib7A8 VAL 23 HB 0.06 0.18 -0.17 -0.04 2.12 2.14 1ib7A8 VAL 23 HG13 0.01 0.02 0.00 -0.04 0.97 0.95 1ib7A8 VAL 23 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1ib7A8 ILE 24 H -0.00 0.60 0.13 -0.55 8.25 8.43 1ib7A8 ILE 24 HA -0.16 -0.06 0.28 -0.75 4.18 3.49 1ib7A8 ILE 24 HB -0.01 0.11 0.28 -0.04 1.89 2.23 1ib7A8 ILE 24 HG12 0.07 -0.15 0.00 -0.04 1.49 1.37 1ib7A8 ILE 24 HG13 0.07 -0.03 0.04 -0.04 1.21 1.25 1ib7A8 ILE 24 HG23 -0.01 -0.04 -0.12 -0.04 0.93 0.71 1ib7A8 ILE 24 HD13 0.07 0.10 0.09 -0.04 0.88 1.10 1ib7A8 LEU 25 H -0.56 0.80 0.13 -0.55 8.37 8.20 1ib7A8 LEU 25 HA -0.58 -0.01 0.96 -0.75 4.35 3.97 1ib7A8 LEU 25 HB2 -1.54 0.23 0.14 -0.04 1.64 0.42 1ib7A8 LEU 25 HB3 -2.19 0.01 -0.02 -0.04 1.64 -0.60 1ib7A8 LEU 25 HG -1.22 -0.05 -0.03 -0.04 1.64 0.30 1ib7A8 LEU 25 HD13 -0.31 -0.03 -0.54 -0.04 0.93 0.01 1ib7A8 LEU 25 HD23 -0.75 0.01 -0.07 -0.04 0.89 0.04 1ib7A8 HIS 26 H -0.29 0.08 0.11 -0.55 8.41 7.76 1ib7A8 HIS 26 HA -0.47 -0.01 0.31 -0.75 4.63 3.71 1ib7A8 HIS 26 HB2 -0.27 0.07 0.18 -0.04 3.26 3.20 1ib7A8 HIS 26 HB3 -0.25 -0.01 0.07 -0.04 3.20 2.96 1ib7A8 HIS 26 HD2 -0.17 0.04 -0.11 -0.04 6.97 6.69 1ib7A8 HIS 26 HE1 -1.73 0.02 -0.10 -0.04 7.75 5.89 1ib7A8 HIS 27 H -0.05 -0.02 -0.32 -0.55 8.41 7.48 1ib7A8 HIS 27 HA -0.07 -0.07 0.24 -0.75 4.63 3.98 1ib7A8 HIS 27 HB2 -0.01 0.19 0.23 -0.04 3.26 3.62 1ib7A8 HIS 27 HB3 -0.01 -0.03 0.14 -0.04 3.20 3.26 1ib7A8 HIS 27 HD2 0.00 0.05 -0.06 -0.04 6.97 6.91 1ib7A8 HIS 27 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1ib7A8 LYS 28 H -0.24 -0.12 -0.29 -0.55 8.42 7.22 1ib7A8 LYS 28 HA -0.09 -0.11 0.63 -0.75 4.32 3.99 1ib7A8 LYS 28 HB2 -0.28 0.24 -0.18 -0.04 1.87 1.61 1ib7A8 LYS 28 HB3 -0.11 0.01 -0.00 -0.04 1.79 1.65 1ib7A8 LYS 28 HG2 -0.02 -0.12 0.31 -0.04 1.46 1.58 1ib7A8 LYS 28 HG3 -0.01 0.12 0.00 -0.04 1.46 1.53 1ib7A8 LYS 28 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1ib7A8 LYS 28 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.53 1ib7A8 LYS 28 HE2 0.08 0.04 -0.06 -0.04 2.99 3.01 1ib7A8 LYS 28 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.97 1ib7A8 VAL 29 H -0.12 0.08 0.29 -0.55 8.24 7.94 1ib7A8 VAL 29 HA -0.23 0.15 0.34 -0.75 4.13 3.63 1ib7A8 VAL 29 HB -0.41 -0.04 -0.09 -0.04 2.12 1.54 1ib7A8 VAL 29 HG13 0.11 -0.03 -0.12 -0.04 0.97 0.88 1ib7A8 VAL 29 HG23 -0.98 -0.00 -0.16 -0.04 0.95 -0.23 1ib7A8 TYR 30 H -0.14 0.19 0.28 -0.55 8.29 8.07 1ib7A8 TYR 30 HA -0.26 0.29 1.09 -0.75 4.56 4.93 1ib7A8 TYR 30 HB2 -0.18 0.03 0.25 -0.04 3.06 3.11 1ib7A8 TYR 30 HB3 -0.12 -0.04 0.04 -0.04 2.98 2.82 1ib7A8 TYR 30 HD2 -0.22 0.06 -0.25 -0.04 7.15 6.70 1ib7A8 TYR 30 HE2 -0.17 -0.05 -0.13 -0.04 6.85 6.46 1ib7A8 ASP 31 H -0.21 0.32 0.11 -0.55 8.40 8.07 1ib7A8 ASP 31 HA 0.22 0.18 0.51 -0.75 4.63 4.78 1ib7A8 ASP 31 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 1ib7A8 ASP 31 HB3 0.06 0.09 0.12 -0.04 2.70 2.93 1ib7A8 LEU 32 H 0.14 0.69 0.09 -0.55 8.37 8.75 1ib7A8 LEU 32 HA 0.14 0.07 0.59 -0.75 4.35 4.40 1ib7A8 LEU 32 HB2 0.03 -0.06 -0.04 -0.04 1.64 1.53 1ib7A8 LEU 32 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.54 1ib7A8 LEU 32 HG 0.10 0.08 -0.12 -0.04 1.64 1.66 1ib7A8 LEU 32 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 1ib7A8 LEU 32 HD23 0.08 0.06 -0.06 -0.04 0.89 0.93 1ib7A8 THR 33 H 0.24 0.29 -0.72 -0.55 8.28 7.54 1ib7A8 THR 33 HA 0.12 0.11 0.46 -0.75 4.39 4.33 1ib7A8 THR 33 HB 0.15 -0.04 0.13 -0.04 4.32 4.51 1ib7A8 THR 33 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 1ib7A8 LYS 34 H 0.25 0.19 -0.00 -0.55 8.42 8.30 1ib7A8 LYS 34 HA 0.13 0.12 0.46 -0.75 4.32 4.27 1ib7A8 LYS 34 HB2 0.40 0.02 0.02 -0.04 1.87 2.27 1ib7A8 LYS 34 HB3 0.16 0.03 0.06 -0.04 1.79 2.00 1ib7A8 LYS 34 HG2 0.09 0.03 0.04 -0.04 1.46 1.58 1ib7A8 LYS 34 HG3 0.13 -0.06 0.07 -0.04 1.46 1.57 1ib7A8 LYS 34 HD2 0.22 -0.00 0.07 -0.04 1.69 1.94 1ib7A8 LYS 34 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1ib7A8 LYS 34 HE2 0.13 -0.10 0.09 -0.04 2.99 3.07 1ib7A8 LYS 34 HE3 0.06 0.12 0.08 -0.04 2.99 3.21 1ib7A8 TYR 35 H 0.27 0.08 -0.41 -0.55 8.29 7.68 1ib7A8 TYR 35 HA -0.00 0.10 0.55 -0.75 4.56 4.45 1ib7A8 TYR 35 HB2 -0.76 0.01 -0.02 -0.04 3.06 2.24 1ib7A8 TYR 35 HB3 -0.64 0.03 -0.03 -0.04 2.98 2.30 1ib7A8 TYR 35 HD2 -0.16 0.05 -0.05 -0.04 7.15 6.95 1ib7A8 TYR 35 HE2 0.03 0.02 -0.05 -0.04 6.85 6.82 1ib7A8 LEU 36 H 0.06 0.31 -0.93 -0.55 8.37 7.26 1ib7A8 LEU 36 HA -0.02 0.08 0.57 -0.75 4.35 4.23 1ib7A8 LEU 36 HB2 0.07 0.13 0.23 -0.04 1.64 2.03 1ib7A8 LEU 36 HB3 0.04 0.16 0.24 -0.04 1.64 2.04 1ib7A8 LEU 36 HG 0.05 -0.02 -0.01 -0.04 1.64 1.61 1ib7A8 LEU 36 HD13 0.02 -0.04 -0.21 -0.04 0.93 0.66 1ib7A8 LEU 36 HD23 0.04 0.01 0.06 -0.04 0.89 0.95 1ib7A8 GLU 37 H -0.01 0.26 -0.01 -0.55 8.60 8.29 1ib7A8 GLU 37 HA -0.02 0.13 0.66 -0.75 4.29 4.29 1ib7A8 GLU 37 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 1ib7A8 GLU 37 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1ib7A8 GLU 37 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 1ib7A8 GLU 37 HG3 -0.00 0.06 -0.10 -0.04 2.34 2.25 1ib7A8 GLU 38 H -0.15 -0.00 -0.54 -0.55 8.60 7.36 1ib7A8 GLU 38 HA -0.09 0.15 0.53 -0.75 4.29 4.13 1ib7A8 GLU 38 HB2 -0.04 0.09 0.10 -0.04 2.09 2.20 1ib7A8 GLU 38 HB3 -0.24 -0.01 -0.10 -0.04 1.99 1.60 1ib7A8 GLU 38 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1ib7A8 GLU 38 HG3 0.10 -0.03 -0.03 -0.04 2.34 2.34 1ib7A8 HIS 39 H -0.37 0.17 -0.54 -0.55 8.41 7.13 1ib7A8 HIS 39 HA -0.72 0.01 0.32 -0.75 4.63 3.48 1ib7A8 HIS 39 HB2 -0.37 0.26 0.13 -0.04 3.26 3.24 1ib7A8 HIS 39 HB3 -0.16 0.00 -0.14 -0.04 3.20 2.86 1ib7A8 HIS 39 HD2 0.29 0.03 0.06 -0.04 6.97 7.29 1ib7A8 HIS 39 HE1 0.10 0.03 -0.02 -0.04 7.75 7.82 1ib7A8 PRO 40 HA -0.13 0.17 0.46 -0.51 4.44 4.43 1ib7A8 PRO 40 HB2 -0.11 0.01 -0.01 -0.04 2.28 2.13 1ib7A8 PRO 40 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1ib7A8 PRO 40 HG2 -0.09 -0.01 0.07 -0.04 2.03 1.96 1ib7A8 PRO 40 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1ib7A8 PRO 40 HD2 -0.18 -0.01 0.20 -0.04 3.68 3.65 1ib7A8 PRO 40 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 1ib7A8 GLY 41 H -0.91 0.05 -0.12 -0.55 8.43 6.91 1ib7A8 GLY 41 HA2 -0.21 0.08 0.41 -0.51 4.01 3.78 1ib7A8 GLY 41 HA3 -0.42 -0.01 0.28 -0.51 4.01 3.36 1ib7A8 GLY 42 H -0.11 0.20 -0.08 -0.55 8.43 7.90 1ib7A8 GLY 42 HA2 -0.01 0.16 0.37 -0.51 4.01 4.02 1ib7A8 GLY 42 HA3 0.03 -0.05 0.30 -0.51 4.01 3.78 1ib7A8 GLU 43 H 0.02 0.18 0.14 -0.55 8.60 8.39 1ib7A8 GLU 43 HA 0.06 0.37 0.71 -0.75 4.29 4.68 1ib7A8 GLU 43 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 1ib7A8 GLU 43 HB3 0.01 0.15 0.11 -0.04 1.99 2.21 1ib7A8 GLU 43 HG2 0.02 -0.23 0.13 -0.04 2.34 2.22 1ib7A8 GLU 43 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 1ib7A8 GLU 44 H 0.04 0.07 -0.00 -0.55 8.60 8.16 1ib7A8 GLU 44 HA 0.03 0.13 0.57 -0.75 4.29 4.27 1ib7A8 GLU 44 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 1ib7A8 GLU 44 HB3 0.03 0.06 -0.01 -0.04 1.99 2.03 1ib7A8 GLU 44 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.25 1ib7A8 GLU 44 HG3 0.02 0.07 0.04 -0.04 2.34 2.42 1ib7A8 VAL 45 H 0.06 0.08 -0.13 -0.55 8.24 7.70 1ib7A8 VAL 45 HA 0.06 0.05 0.20 -0.75 4.13 3.69 1ib7A8 VAL 45 HB 0.07 0.02 0.02 -0.04 2.12 2.18 1ib7A8 VAL 45 HG13 0.14 0.02 -0.17 -0.04 0.97 0.92 1ib7A8 VAL 45 HG23 0.13 0.02 -0.14 -0.04 0.95 0.92 1ib7A8 LEU 46 H 0.08 -0.03 -1.26 -0.55 8.37 6.61 1ib7A8 LEU 46 HA 0.06 0.13 0.46 -0.75 4.35 4.25 1ib7A8 LEU 46 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 1ib7A8 LEU 46 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1ib7A8 LEU 46 HG 0.12 -0.06 -0.10 -0.04 1.64 1.57 1ib7A8 LEU 46 HD13 0.02 -0.01 0.15 -0.04 0.93 1.06 1ib7A8 LEU 46 HD23 -0.32 -0.03 -0.10 -0.04 0.89 0.40 1ib7A8 ARG 47 H 0.05 0.44 0.10 -0.55 8.46 8.49 1ib7A8 ARG 47 HA 0.05 0.02 0.32 -0.75 4.34 3.98 1ib7A8 ARG 47 HB2 0.03 -0.10 0.19 -0.04 1.90 1.98 1ib7A8 ARG 47 HB3 0.03 0.02 -0.01 -0.04 1.80 1.80 1ib7A8 ARG 47 HG2 0.04 -0.03 0.01 -0.04 1.67 1.66 1ib7A8 ARG 47 HG3 0.03 0.24 0.10 -0.04 1.67 2.00 1ib7A8 ARG 47 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 1ib7A8 ARG 47 HD3 0.04 -0.03 -0.20 -0.04 3.22 2.99 1ib7A8 GLU 48 H 0.04 0.50 0.01 -0.55 8.60 8.61 1ib7A8 GLU 48 HA 0.03 -0.04 0.28 -0.75 4.29 3.81 1ib7A8 GLU 48 HB2 0.03 -0.14 -0.15 -0.04 2.09 1.79 1ib7A8 GLU 48 HB3 0.04 0.05 -0.22 -0.04 1.99 1.82 1ib7A8 GLU 48 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 1ib7A8 GLU 48 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1ib7A8 GLN 49 H 0.05 0.33 -0.84 -0.55 8.47 7.46 1ib7A8 GLN 49 HA 0.04 0.09 0.85 -0.75 4.36 4.59 1ib7A8 GLN 49 HB2 0.04 -0.13 0.05 -0.04 2.15 2.07 1ib7A8 GLN 49 HB3 0.04 -0.04 -0.12 -0.04 2.02 1.85 1ib7A8 GLN 49 HG2 0.05 0.23 -0.03 -0.04 2.40 2.62 1ib7A8 GLN 49 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 1ib7A8 GLN 49 HE21 0.06 -0.10 0.01 -0.04 6.97 6.90 1ib7A8 GLN 49 HE22 0.06 0.04 0.00 -0.04 7.69 7.75 1ib7A8 ALA 50 H 0.05 0.58 -0.02 -0.55 8.40 8.47 1ib7A8 ALA 50 HA 0.07 0.02 0.48 -0.75 4.34 4.16 1ib7A8 ALA 50 HB3 0.09 -0.00 0.16 -0.04 1.41 1.61 1ib7A8 GLY 51 H 0.09 0.15 0.14 -0.55 8.43 8.26 1ib7A8 GLY 51 HA2 0.17 -0.15 0.17 -0.51 4.01 3.70 1ib7A8 GLY 51 HA3 0.09 0.10 -0.09 -0.51 4.01 3.60 1ib7A8 GLY 52 H 0.06 -0.02 -0.90 -0.55 8.43 7.02 1ib7A8 GLY 52 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 1ib7A8 GLY 52 HA3 0.04 -0.03 0.21 -0.51 4.01 3.72 1ib7A8 ASP 53 H 0.03 0.17 0.10 -0.55 8.40 8.15 1ib7A8 ASP 53 HA 0.00 0.21 1.11 -0.75 4.63 5.20 1ib7A8 ASP 53 HB2 0.01 -0.11 0.14 -0.04 2.71 2.71 1ib7A8 ASP 53 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1ib7A8 ALA 54 H -0.03 0.33 0.07 -0.55 8.40 8.23 1ib7A8 ALA 54 HA 0.05 0.13 0.92 -0.75 4.34 4.69 1ib7A8 ALA 54 HB3 0.05 0.13 0.04 -0.04 1.41 1.59 1ib7A8 THR 55 H -0.01 0.16 -0.13 -0.55 8.28 7.75 1ib7A8 THR 55 HA -0.08 0.12 0.51 -0.75 4.39 4.18 1ib7A8 THR 55 HB 0.00 0.02 0.18 -0.04 4.32 4.48 1ib7A8 THR 55 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 1ib7A8 GLU 56 H 0.06 0.18 -0.01 -0.55 8.60 8.29 1ib7A8 GLU 56 HA 0.10 0.10 0.47 -0.75 4.29 4.21 1ib7A8 GLU 56 HB2 0.06 0.04 0.09 -0.04 2.09 2.23 1ib7A8 GLU 56 HB3 0.06 0.07 0.02 -0.04 1.99 2.10 1ib7A8 GLU 56 HG2 0.05 -0.08 0.05 -0.04 2.34 2.31 1ib7A8 GLU 56 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 1ib7A8 ASN 57 H 0.09 0.10 -0.27 -0.55 8.53 7.90 1ib7A8 ASN 57 HA 0.09 0.06 0.31 -0.75 4.76 4.46 1ib7A8 ASN 57 HB2 0.09 -0.06 0.09 -0.04 2.88 2.97 1ib7A8 ASN 57 HB3 0.12 0.09 -0.03 -0.04 2.79 2.92 1ib7A8 ASN 57 HD21 0.06 -0.13 0.05 -0.04 7.03 6.97 1ib7A8 ASN 57 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 1ib7A8 PHE 58 H 0.27 0.16 -0.87 -0.55 8.34 7.34 1ib7A8 PHE 58 HA 0.29 0.11 0.69 -0.75 4.62 4.96 1ib7A8 PHE 58 HB2 -0.04 -0.01 0.04 -0.04 3.15 3.11 1ib7A8 PHE 58 HB3 -0.00 0.16 0.31 -0.04 3.06 3.49 1ib7A8 PHE 58 HD2 -0.27 0.06 -0.09 -0.04 7.28 6.94 1ib7A8 PHE 58 HE2 -0.20 -0.02 -0.08 -0.04 7.38 7.05 1ib7A8 PHE 58 HZ 0.03 0.00 -0.09 -0.04 7.32 7.21 1ib7A8 GLU 59 H 0.32 0.49 0.21 -0.55 8.60 9.08 1ib7A8 GLU 59 HA -0.02 0.04 0.61 -0.75 4.29 4.16 1ib7A8 GLU 59 HB2 0.15 -0.04 0.18 -0.04 2.09 2.34 1ib7A8 GLU 59 HB3 0.09 0.01 0.05 -0.04 1.99 2.09 1ib7A8 GLU 59 HG2 0.47 -0.01 0.01 -0.04 2.34 2.77 1ib7A8 GLU 59 HG3 0.38 0.09 0.05 -0.04 2.34 2.82 1ib7A8 ASP 60 H 0.09 1.06 0.14 -0.55 8.40 9.14 1ib7A8 ASP 60 HA 0.03 0.02 0.35 -0.75 4.63 4.27 1ib7A8 ASP 60 HB2 0.05 0.04 0.05 -0.04 2.71 2.82 1ib7A8 ASP 60 HB3 0.05 0.00 -0.02 -0.04 2.70 2.69 1ib7A8 VAL 61 H 0.03 0.17 -0.54 -0.55 8.24 7.36 1ib7A8 VAL 61 HA -0.03 0.04 0.38 -0.75 4.13 3.77 1ib7A8 VAL 61 HB -0.09 -0.06 0.04 -0.04 2.12 1.97 1ib7A8 VAL 61 HG13 0.05 -0.03 0.04 -0.04 0.97 0.99 1ib7A8 VAL 61 HG23 -0.13 0.02 -0.11 -0.04 0.95 0.68 1ib7A8 GLY 62 H -0.05 0.12 -0.91 -0.55 8.43 7.04 1ib7A8 GLY 62 HA2 -0.07 0.00 0.37 -0.51 4.01 3.80 1ib7A8 GLY 62 HA3 -0.06 0.01 0.31 -0.51 4.01 3.76 1ib7A8 HIS 63 H -0.19 0.12 0.09 -0.55 8.41 7.90 1ib7A8 HIS 63 HA -0.14 0.06 0.46 -0.75 4.63 4.26 1ib7A8 HIS 63 HB2 -0.60 -0.01 0.08 -0.04 3.26 2.69 1ib7A8 HIS 63 HB3 -0.11 -0.05 0.00 -0.04 3.20 3.00 1ib7A8 HIS 63 HD2 0.10 -0.08 0.01 -0.04 6.97 6.96 1ib7A8 HIS 63 HE1 -0.00 0.02 0.07 -0.04 7.75 7.80 1ib7A8 SER 64 H -0.02 0.07 0.20 -0.55 8.46 8.16 1ib7A8 SER 64 HA -0.00 0.26 0.61 -0.75 4.49 4.60 1ib7A8 SER 64 HB2 0.00 -0.14 0.16 -0.04 3.95 3.93 1ib7A8 SER 64 HB3 -0.02 0.17 0.14 -0.04 3.93 4.17 1ib7A8 THR 65 H 0.01 0.23 0.17 -0.55 8.28 8.14 1ib7A8 THR 65 HA 0.03 0.11 0.37 -0.75 4.39 4.15 1ib7A8 THR 65 HB 0.01 -0.01 0.16 -0.04 4.32 4.45 1ib7A8 THR 65 HG23 0.01 0.02 -0.17 -0.04 1.22 1.05 1ib7A8 ASP 66 H 0.02 0.10 -0.22 -0.55 8.40 7.75 1ib7A8 ASP 66 HA 0.02 0.09 0.29 -0.75 4.63 4.27 1ib7A8 ASP 66 HB2 0.03 -0.06 0.04 -0.04 2.71 2.68 1ib7A8 ASP 66 HB3 0.04 0.06 -0.10 -0.04 2.70 2.66 1ib7A8 ALA 67 H 0.06 0.34 -0.45 -0.55 8.40 7.80 1ib7A8 ALA 67 HA 0.02 0.02 0.48 -0.75 4.34 4.10 1ib7A8 ALA 67 HB3 0.22 0.03 0.05 -0.04 1.41 1.67 1ib7A8 ARG 68 H 0.07 0.31 -0.07 -0.55 8.46 8.22 1ib7A8 ARG 68 HA 0.09 -0.01 0.25 -0.75 4.34 3.91 1ib7A8 ARG 68 HB2 0.04 0.13 0.17 -0.04 1.90 2.19 1ib7A8 ARG 68 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 1ib7A8 ARG 68 HG2 0.12 -0.03 -0.02 -0.04 1.67 1.70 1ib7A8 ARG 68 HG3 0.06 -0.02 -0.05 -0.04 1.67 1.62 1ib7A8 ARG 68 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1ib7A8 ARG 68 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 1ib7A8 GLU 69 H 0.01 0.27 -0.90 -0.55 8.60 7.43 1ib7A8 GLU 69 HA -0.00 0.07 0.50 -0.75 4.29 4.10 1ib7A8 GLU 69 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1ib7A8 GLU 69 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 1ib7A8 GLU 69 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1ib7A8 GLU 69 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1ib7A8 LEU 70 H -0.04 0.32 0.13 -0.55 8.37 8.23 1ib7A8 LEU 70 HA 0.09 0.05 0.45 -0.75 4.35 4.18 1ib7A8 LEU 70 HB2 -0.30 -0.01 0.21 -0.04 1.64 1.49 1ib7A8 LEU 70 HB3 -0.34 -0.02 -0.01 -0.04 1.64 1.24 1ib7A8 LEU 70 HG -0.07 -0.01 -0.00 -0.04 1.64 1.52 1ib7A8 LEU 70 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 1ib7A8 LEU 70 HD23 -0.09 0.07 0.01 -0.04 0.89 0.84 1ib7A8 SER 71 H -0.14 0.50 0.06 -0.55 8.46 8.34 1ib7A8 SER 71 HA -0.50 -0.00 0.19 -0.75 4.49 3.42 1ib7A8 SER 71 HB2 -0.16 -0.03 -0.06 -0.04 3.95 3.65 1ib7A8 SER 71 HB3 -0.01 0.11 -0.15 -0.04 3.93 3.85 1ib7A8 LYS 72 H -0.10 0.27 -0.58 -0.55 8.42 7.46 1ib7A8 LYS 72 HA -0.13 -0.01 0.34 -0.75 4.32 3.76 1ib7A8 LYS 72 HB2 -0.04 0.36 0.16 -0.04 1.87 2.31 1ib7A8 LYS 72 HB3 -0.05 -0.00 0.02 -0.04 1.79 1.72 1ib7A8 LYS 72 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.36 1ib7A8 LYS 72 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1ib7A8 LYS 72 HD2 0.02 0.04 0.04 -0.04 1.69 1.74 1ib7A8 LYS 72 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1ib7A8 LYS 72 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ib7A8 LYS 72 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1ib7A8 THR 73 H -0.06 0.45 -0.00 -0.55 8.28 8.12 1ib7A8 THR 73 HA -0.11 -0.03 0.46 -0.75 4.39 3.96 1ib7A8 THR 73 HB -0.03 0.13 0.30 -0.04 4.32 4.68 1ib7A8 THR 73 HG23 -0.34 -0.04 -0.10 -0.04 1.22 0.70 1ib7A8 TYR 74 H -0.01 0.75 -0.53 -0.55 8.29 7.95 1ib7A8 TYR 74 HA -0.11 0.10 0.70 -0.75 4.56 4.49 1ib7A8 TYR 74 HB2 -0.31 0.05 -0.21 -0.04 3.06 2.54 1ib7A8 TYR 74 HB3 -0.18 -0.14 -0.12 -0.04 2.98 2.50 1ib7A8 TYR 74 HD2 -0.10 0.21 -0.05 -0.04 7.15 7.17 1ib7A8 TYR 74 HE2 -0.00 -0.13 -0.04 -0.04 6.85 6.64 1ib7A8 ILE 75 H -0.13 0.43 -0.45 -0.55 8.25 7.55 1ib7A8 ILE 75 HA -0.14 0.05 1.08 -0.75 4.18 4.42 1ib7A8 ILE 75 HB -0.20 0.15 0.09 -0.04 1.89 1.89 1ib7A8 ILE 75 HG12 -0.02 -0.14 -0.00 -0.04 1.49 1.29 1ib7A8 ILE 75 HG13 0.08 0.12 0.10 -0.04 1.21 1.46 1ib7A8 ILE 75 HG23 -0.06 -0.04 0.01 -0.04 0.93 0.80 1ib7A8 ILE 75 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1ib7A8 ILE 76 H -0.14 0.09 0.28 -0.55 8.25 7.93 1ib7A8 ILE 76 HA -0.02 0.25 0.98 -0.75 4.18 4.64 1ib7A8 ILE 76 HB 0.07 -0.00 0.06 -0.04 1.89 1.97 1ib7A8 ILE 76 HG12 0.08 0.05 -0.26 -0.04 1.49 1.32 1ib7A8 ILE 76 HG13 -0.12 -0.04 -0.10 -0.04 1.21 0.91 1ib7A8 ILE 76 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.65 1ib7A8 ILE 76 HD13 -1.06 0.00 -0.01 -0.04 0.88 -0.23 1ib7A8 GLY 77 H -0.07 0.22 0.32 -0.55 8.43 8.34 1ib7A8 GLY 77 HA2 -0.09 0.03 0.44 -0.51 4.01 3.88 1ib7A8 GLY 77 HA3 -0.11 0.09 0.56 -0.51 4.01 4.03 1ib7A8 GLU 78 H -0.28 0.52 0.39 -0.55 8.60 8.68 1ib7A8 GLU 78 HA -0.04 -0.08 1.13 -0.75 4.29 4.54 1ib7A8 GLU 78 HB2 0.05 0.12 0.02 -0.04 2.09 2.24 1ib7A8 GLU 78 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1ib7A8 GLU 78 HG2 -0.06 -0.06 -0.09 -0.04 2.34 2.09 1ib7A8 GLU 78 HG3 0.24 -0.09 -0.46 -0.04 2.34 1.98 1ib7A8 LEU 79 H 0.07 0.13 0.06 -0.55 8.37 8.08 1ib7A8 LEU 79 HA 0.24 0.01 0.97 -0.75 4.35 4.81 1ib7A8 LEU 79 HB2 0.25 0.04 -0.05 -0.04 1.64 1.84 1ib7A8 LEU 79 HB3 0.15 -0.08 0.02 -0.04 1.64 1.68 1ib7A8 LEU 79 HG 0.10 0.05 -0.06 -0.04 1.64 1.68 1ib7A8 LEU 79 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 1ib7A8 LEU 79 HD23 0.12 0.03 -0.20 -0.04 0.89 0.80 1ib7A8 HIS 80 H 0.25 1.00 0.31 -0.55 8.41 9.43 1ib7A8 HIS 80 HA -0.04 0.12 0.36 -0.75 4.63 4.32 1ib7A8 HIS 80 HB2 0.06 0.15 0.02 -0.04 3.26 3.46 1ib7A8 HIS 80 HB3 0.01 -0.20 0.17 -0.04 3.20 3.13 1ib7A8 HIS 80 HD2 -0.29 0.06 0.03 -0.04 6.97 6.73 1ib7A8 HIS 80 HE1 -0.04 0.06 -0.01 -0.04 7.75 7.72 1ib7A8 PRO 81 HA -0.11 0.08 0.55 -0.51 4.44 4.45 1ib7A8 PRO 81 HB2 -0.17 0.04 0.09 -0.04 2.28 2.21 1ib7A8 PRO 81 HB3 -0.13 0.07 0.15 -0.04 2.02 2.07 1ib7A8 PRO 81 HG2 -0.21 0.04 0.03 -0.04 2.03 1.84 1ib7A8 PRO 81 HG3 -0.07 0.09 0.06 -0.04 2.03 2.07 1ib7A8 PRO 81 HD2 -0.25 0.04 0.18 -0.04 3.68 3.61 1ib7A8 PRO 81 HD3 0.00 0.17 0.07 -0.04 3.65 3.85 1ib7A8 ASP 82 H -0.46 0.00 -0.52 -0.55 8.40 6.86 1ib7A8 ASP 82 HA -0.22 0.21 0.52 -0.75 4.63 4.38 1ib7A8 ASP 82 HB2 -0.51 0.06 0.04 -0.04 2.71 2.25 1ib7A8 ASP 82 HB3 -0.87 -0.10 0.05 -0.04 2.70 1.75 1ib7A8 ASP 83 H -0.11 0.13 -0.08 -0.55 8.40 7.79 1ib7A8 ASP 83 HA -0.04 0.25 0.67 -0.75 4.63 4.77 1ib7A8 ASP 83 HB2 0.06 -0.03 0.09 -0.04 2.71 2.79 1ib7A8 ASP 83 HB3 0.03 0.05 0.05 -0.04 2.70 2.79 1ib7A8 ARG 84 H -0.06 0.14 -0.28 -0.55 8.46 7.70 1ib7A8 ARG 84 HA -0.00 0.07 0.34 -0.75 4.34 4.00 1ib7A8 ARG 84 HB2 -0.03 0.17 0.05 -0.04 1.90 2.05 1ib7A8 ARG 84 HB3 -0.12 0.09 0.05 -0.04 1.80 1.78 1ib7A8 ARG 84 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.69 1ib7A8 ARG 84 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.56 1ib7A8 ARG 84 HD2 -0.10 -0.08 -0.04 -0.04 3.22 2.96 1ib7A8 ARG 84 HD3 -0.35 0.06 -0.05 -0.04 3.22 2.84 1ib7A8 SER 85 H -0.08 0.25 -0.50 -0.55 8.46 7.59 1ib7A8 SER 85 HA -0.04 0.10 0.64 -0.75 4.49 4.44 1ib7A8 SER 85 HB2 -0.09 0.02 0.06 -0.04 3.95 3.89 1ib7A8 SER 85 HB3 -0.07 0.10 0.01 -0.04 3.93 3.93 1ib7A8 LYS 86 H -0.02 0.42 -0.93 -0.55 8.42 7.34 1ib7A8 LYS 86 HA -0.02 0.19 0.70 -0.75 4.32 4.43 1ib7A8 LYS 86 HB2 -0.02 -0.04 0.18 -0.04 1.87 1.95 1ib7A8 LYS 86 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.91 1ib7A8 LYS 86 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.42 1ib7A8 LYS 86 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1ib7A8 LYS 86 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1ib7A8 LYS 86 HD3 -0.01 0.03 0.07 -0.04 1.68 1.72 1ib7A8 LYS 86 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1ib7A8 LYS 86 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 1ib7A8 ILE 87 H -0.01 0.04 -0.60 -0.55 8.25 7.13 1ib7A8 ILE 87 HA 0.01 0.20 0.83 -0.75 4.18 4.46 1ib7A8 ILE 87 HB 0.01 0.05 0.12 -0.04 1.89 2.03 1ib7A8 ILE 87 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 1ib7A8 ILE 87 HG13 0.02 0.01 -0.02 -0.04 1.21 1.18 1ib7A8 ILE 87 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.76 1ib7A8 ILE 87 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 1ib7A8 ALA 88 H 0.00 0.09 -0.05 -0.55 8.40 7.90 1ib7A8 ALA 88 HA 0.01 0.14 0.30 -0.75 4.34 4.03 1ib7A8 ALA 88 HB3 0.00 0.01 0.07 -0.04 1.41 1.45