============================================================================= 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 0.929 1.373 -13.077 -99.200 -91.000 TYR 4 0.840 3.351 8.591 -9.849 -99.200 -91.000 HIS 12 0.900 3.446 17.138 -10.314 -99.200 -91.000 TRP 19 1.040 7.751 13.722 -9.809 -99.200 -91.000 TRP6 19 1.020 5.832 12.383 -10.007 -99.200 -91.000 HIS 23 0.900 15.075 3.481 -15.054 -99.200 -91.000 HIS 24 0.900 9.721 2.283 -20.286 -99.200 -91.000 TYR 27 0.840 14.838 7.511 -11.154 -99.200 -91.000 TYR 32 0.840 20.880 14.261 -6.802 -99.200 -91.000 HIS 36 0.900 22.300 16.046 -11.657 -99.200 -91.000 PHE 55 1.000 19.623 8.697 -14.461 -99.200 -91.000 HIS 60 0.900 22.809 9.891 -13.928 -99.200 -91.000 TYR 71 0.840 16.819 12.074 -3.822 -99.200 -91.000 HIS 77 0.900 -2.078 5.162 -17.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib7A12 VAL 4 H -0.17 0.04 0.11 -0.55 8.24 7.66 1ib7A12 VAL 4 HA -0.17 0.01 0.20 -0.75 4.13 3.41 1ib7A12 VAL 4 HB -0.14 0.01 0.04 -0.04 2.12 2.00 1ib7A12 VAL 4 HG13 -0.60 -0.02 -0.22 -0.04 0.97 0.09 1ib7A12 VAL 4 HG23 -0.14 0.00 0.07 -0.04 0.95 0.85 1ib7A12 LYS 5 H -0.34 0.12 0.22 -0.55 8.42 7.87 1ib7A12 LYS 5 HA -0.41 0.19 1.02 -0.75 4.32 4.36 1ib7A12 LYS 5 HB2 -0.13 0.14 0.18 -0.04 1.87 2.02 1ib7A12 LYS 5 HB3 -0.45 -0.03 -0.06 -0.04 1.79 1.21 1ib7A12 LYS 5 HG2 -0.11 0.09 -0.08 -0.04 1.46 1.32 1ib7A12 LYS 5 HG3 0.03 0.06 -0.02 -0.04 1.46 1.48 1ib7A12 LYS 5 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 1ib7A12 LYS 5 HD3 0.26 -0.04 -0.05 -0.04 1.68 1.81 1ib7A12 LYS 5 HE2 -0.13 -0.06 0.15 -0.04 2.99 2.91 1ib7A12 LYS 5 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 1ib7A12 TYR 6 H -0.32 0.21 0.11 -0.55 8.29 7.74 1ib7A12 TYR 6 HA -0.28 0.28 0.76 -0.75 4.56 4.57 1ib7A12 TYR 6 HB2 -0.13 0.01 0.17 -0.04 3.06 3.07 1ib7A12 TYR 6 HB3 -0.05 -0.08 -0.04 -0.04 2.98 2.77 1ib7A12 TYR 6 HD2 -0.03 0.02 -0.13 -0.04 7.15 6.96 1ib7A12 TYR 6 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 1ib7A12 TYR 7 H -0.06 0.62 0.50 -0.55 8.29 8.80 1ib7A12 TYR 7 HA 0.13 0.19 0.90 -0.75 4.56 5.04 1ib7A12 TYR 7 HB2 0.35 -0.07 -0.03 -0.04 3.06 3.26 1ib7A12 TYR 7 HB3 0.38 -0.02 0.04 -0.04 2.98 3.34 1ib7A12 TYR 7 HD2 0.11 -0.06 -0.30 -0.04 7.15 6.86 1ib7A12 TYR 7 HE2 -0.09 -0.02 -0.22 -0.04 6.85 6.48 1ib7A12 THR 8 H 0.21 0.19 0.20 -0.55 8.28 8.34 1ib7A12 THR 8 HA 0.15 0.11 0.67 -0.75 4.39 4.56 1ib7A12 THR 8 HB 0.08 -0.03 0.12 -0.04 4.32 4.44 1ib7A12 THR 8 HG23 0.03 0.05 0.05 -0.04 1.22 1.32 1ib7A12 LEU 9 H 0.12 0.21 0.18 -0.55 8.37 8.33 1ib7A12 LEU 9 HA 0.12 0.10 0.32 -0.75 4.35 4.14 1ib7A12 LEU 9 HB2 0.06 0.13 0.07 -0.04 1.64 1.85 1ib7A12 LEU 9 HB3 0.08 -0.02 0.06 -0.04 1.64 1.71 1ib7A12 LEU 9 HG 0.04 0.04 -0.27 -0.04 1.64 1.40 1ib7A12 LEU 9 HD13 0.03 0.05 -0.04 -0.04 0.93 0.92 1ib7A12 LEU 9 HD23 0.06 -0.06 0.02 -0.04 0.89 0.88 1ib7A12 GLU 10 H 0.07 -0.09 -0.75 -0.55 8.60 7.28 1ib7A12 GLU 10 HA -0.00 0.14 0.41 -0.75 4.29 4.08 1ib7A12 GLU 10 HB2 0.02 -0.09 0.03 -0.04 2.09 2.01 1ib7A12 GLU 10 HB3 -0.03 0.06 -0.09 -0.04 1.99 1.89 1ib7A12 GLU 10 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1ib7A12 GLU 10 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1ib7A12 GLU 11 H 0.07 0.33 -0.12 -0.55 8.60 8.34 1ib7A12 GLU 11 HA -0.17 0.05 0.29 -0.75 4.29 3.71 1ib7A12 GLU 11 HB2 0.19 0.05 0.15 -0.04 2.09 2.44 1ib7A12 GLU 11 HB3 0.10 0.02 -0.04 -0.04 1.99 2.03 1ib7A12 GLU 11 HG2 -0.48 0.06 -0.07 -0.04 2.34 1.81 1ib7A12 GLU 11 HG3 0.07 0.02 0.00 -0.04 2.34 2.39 1ib7A12 ILE 12 H 0.22 0.14 -0.17 -0.55 8.25 7.89 1ib7A12 ILE 12 HA 0.25 0.05 0.23 -0.75 4.18 3.96 1ib7A12 ILE 12 HB 0.14 0.22 0.09 -0.04 1.89 2.31 1ib7A12 ILE 12 HG12 0.14 -0.01 -0.06 -0.04 1.49 1.52 1ib7A12 ILE 12 HG13 0.12 0.14 0.07 -0.04 1.21 1.50 1ib7A12 ILE 12 HG23 0.39 -0.03 -0.10 -0.04 0.93 1.15 1ib7A12 ILE 12 HD13 0.30 -0.06 -0.12 -0.04 0.88 0.95 1ib7A12 GLN 13 H 0.03 0.29 -0.44 -0.55 8.47 7.80 1ib7A12 GLN 13 HA 0.00 -0.01 0.26 -0.75 4.36 3.86 1ib7A12 GLN 13 HB2 -0.04 0.09 0.24 -0.04 2.15 2.40 1ib7A12 GLN 13 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.94 1ib7A12 GLN 13 HG2 0.02 -0.01 0.01 -0.04 2.40 2.37 1ib7A12 GLN 13 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 1ib7A12 GLN 13 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 1ib7A12 GLN 13 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 1ib7A12 LYS 14 H -0.15 0.51 0.11 -0.55 8.42 8.34 1ib7A12 LYS 14 HA -0.14 -0.03 0.39 -0.75 4.32 3.79 1ib7A12 LYS 14 HB2 -0.28 -0.06 0.08 -0.04 1.87 1.56 1ib7A12 LYS 14 HB3 -0.19 -0.06 0.12 -0.04 1.79 1.62 1ib7A12 LYS 14 HG2 -0.47 0.35 0.24 -0.04 1.46 1.55 1ib7A12 LYS 14 HG3 -1.10 -0.05 -0.09 -0.04 1.46 0.18 1ib7A12 LYS 14 HD2 -0.21 -0.04 -0.04 -0.04 1.69 1.36 1ib7A12 LYS 14 HD3 -0.19 -0.09 -0.35 -0.04 1.68 1.01 1ib7A12 LYS 14 HE2 -0.14 -0.09 -0.10 -0.04 2.99 2.62 1ib7A12 LYS 14 HE3 -0.49 0.01 -0.06 -0.04 2.99 2.41 1ib7A12 HIS 15 H -0.23 0.71 -0.62 -0.55 8.41 7.72 1ib7A12 HIS 15 HA -0.19 -0.04 0.75 -0.75 4.63 4.41 1ib7A12 HIS 15 HB2 -0.38 -0.08 -0.10 -0.04 3.26 2.65 1ib7A12 HIS 15 HB3 -0.55 -0.06 0.02 -0.04 3.20 2.57 1ib7A12 HIS 15 HD2 -0.30 0.01 -0.08 -0.04 6.97 6.56 1ib7A12 HIS 15 HE1 -0.39 -0.07 -0.06 -0.04 7.75 7.19 1ib7A12 LYS 16 H -0.04 0.26 -0.56 -0.55 8.42 7.53 1ib7A12 LYS 16 HA 0.05 0.03 1.07 -0.75 4.32 4.71 1ib7A12 LYS 16 HB2 0.01 0.14 0.22 -0.04 1.87 2.21 1ib7A12 LYS 16 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.92 1ib7A12 LYS 16 HG2 0.02 -0.00 0.24 -0.04 1.46 1.68 1ib7A12 LYS 16 HG3 0.04 -0.22 0.27 -0.04 1.46 1.50 1ib7A12 LYS 16 HD2 0.02 -0.19 0.02 -0.04 1.69 1.50 1ib7A12 LYS 16 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 1ib7A12 LYS 16 HE2 0.01 -0.05 0.06 -0.04 2.99 2.96 1ib7A12 LYS 16 HE3 0.02 0.24 0.03 -0.04 2.99 3.23 1ib7A12 ASP 17 H 0.01 0.36 -0.26 -0.55 8.40 7.97 1ib7A12 ASP 17 HA 0.01 0.24 0.93 -0.75 4.63 5.05 1ib7A12 ASP 17 HB2 -0.01 0.13 0.02 -0.04 2.71 2.81 1ib7A12 ASP 17 HB3 -0.00 -0.20 -0.04 -0.04 2.70 2.42 1ib7A12 SER 18 H 0.01 0.15 0.09 -0.55 8.46 8.16 1ib7A12 SER 18 HA 0.03 0.10 0.27 -0.75 4.49 4.14 1ib7A12 SER 18 HB2 0.01 -0.02 0.14 -0.04 3.95 4.05 1ib7A12 SER 18 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1ib7A12 LYS 19 H 0.01 0.03 -0.16 -0.55 8.42 7.75 1ib7A12 LYS 19 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1ib7A12 LYS 19 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 1ib7A12 LYS 19 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.76 1ib7A12 LYS 19 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1ib7A12 LYS 19 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 1ib7A12 LYS 19 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1ib7A12 LYS 19 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 1ib7A12 LYS 19 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1ib7A12 LYS 19 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1ib7A12 SER 20 H 0.00 0.07 -0.50 -0.55 8.46 7.49 1ib7A12 SER 20 HA -0.03 0.13 0.87 -0.75 4.49 4.71 1ib7A12 SER 20 HB2 0.06 -0.05 0.06 -0.04 3.95 3.98 1ib7A12 SER 20 HB3 -0.47 -0.00 -0.02 -0.04 3.93 3.40 1ib7A12 THR 21 H 0.10 0.08 -0.00 -0.55 8.28 7.91 1ib7A12 THR 21 HA 0.11 0.25 0.84 -0.75 4.39 4.83 1ib7A12 THR 21 HB 0.10 -0.09 -0.01 -0.04 4.32 4.28 1ib7A12 THR 21 HG23 0.08 0.01 -0.29 -0.04 1.22 0.98 1ib7A12 TRP 22 H 0.25 0.53 0.27 -0.55 7.97 8.47 1ib7A12 TRP 22 HA -0.00 0.26 0.82 -0.75 4.62 4.94 1ib7A12 TRP 22 HB2 0.03 0.18 -0.02 -0.04 3.23 3.39 1ib7A12 TRP 22 HB3 -0.00 -0.12 -0.12 -0.04 3.23 2.95 1ib7A12 TRP 22 HD1 -0.05 0.24 -0.54 -0.04 7.22 6.82 1ib7A12 TRP 22 HE1 -0.16 0.01 -0.10 -0.04 10.20 9.90 1ib7A12 TRP 22 HE3 -0.01 -0.04 -0.17 -0.04 7.59 7.33 1ib7A12 TRP 22 HZ2 -0.42 0.04 -0.10 -0.04 7.44 6.91 1ib7A12 TRP 22 HZ3 -0.33 -0.09 -0.15 -0.04 7.13 6.51 1ib7A12 TRP 22 HH2 -1.85 0.00 -0.14 -0.04 7.19 5.17 1ib7A12 VAL 23 H -0.01 -0.04 0.06 -0.55 8.24 7.69 1ib7A12 VAL 23 HA 0.02 0.54 0.50 -0.75 4.13 4.44 1ib7A12 VAL 23 HB 0.00 0.15 -0.19 -0.04 2.12 2.04 1ib7A12 VAL 23 HG13 -0.12 0.03 0.01 -0.04 0.97 0.85 1ib7A12 VAL 23 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.73 1ib7A12 ILE 24 H -0.05 0.58 0.13 -0.55 8.25 8.36 1ib7A12 ILE 24 HA -0.20 -0.06 0.31 -0.75 4.18 3.47 1ib7A12 ILE 24 HB -0.08 0.13 0.26 -0.04 1.89 2.16 1ib7A12 ILE 24 HG12 0.01 -0.16 0.01 -0.04 1.49 1.31 1ib7A12 ILE 24 HG13 0.03 -0.02 0.04 -0.04 1.21 1.22 1ib7A12 ILE 24 HG23 -0.15 -0.06 -0.13 -0.04 0.93 0.55 1ib7A12 ILE 24 HD13 0.03 0.09 0.09 -0.04 0.88 1.04 1ib7A12 LEU 25 H -0.53 0.55 -0.02 -0.55 8.37 7.82 1ib7A12 LEU 25 HA -0.42 -0.01 0.93 -0.75 4.35 4.10 1ib7A12 LEU 25 HB2 -1.49 0.24 0.10 -0.04 1.64 0.45 1ib7A12 LEU 25 HB3 -1.52 0.00 -0.02 -0.04 1.64 0.06 1ib7A12 LEU 25 HG -0.57 -0.07 -0.01 -0.04 1.64 0.95 1ib7A12 LEU 25 HD13 -0.40 -0.03 -0.53 -0.04 0.93 -0.06 1ib7A12 LEU 25 HD23 -1.79 0.01 -0.08 -0.04 0.89 -1.00 1ib7A12 HIS 26 H -0.13 0.09 0.08 -0.55 8.41 7.91 1ib7A12 HIS 26 HA 0.09 -0.01 0.31 -0.75 4.63 4.27 1ib7A12 HIS 26 HB2 0.08 0.04 0.14 -0.04 3.26 3.48 1ib7A12 HIS 26 HB3 0.05 -0.02 0.05 -0.04 3.20 3.23 1ib7A12 HIS 26 HD2 0.04 -0.04 -0.14 -0.04 6.97 6.78 1ib7A12 HIS 26 HE1 0.11 0.01 -0.10 -0.04 7.75 7.73 1ib7A12 HIS 27 H -0.23 -0.02 -0.27 -0.55 8.41 7.35 1ib7A12 HIS 27 HA -0.04 -0.07 0.25 -0.75 4.63 4.01 1ib7A12 HIS 27 HB2 0.03 0.21 0.16 -0.04 3.26 3.63 1ib7A12 HIS 27 HB3 0.01 -0.03 0.16 -0.04 3.20 3.30 1ib7A12 HIS 27 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 1ib7A12 HIS 27 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 1ib7A12 LYS 28 H -0.24 -0.15 -0.30 -0.55 8.42 7.17 1ib7A12 LYS 28 HA -0.07 -0.09 0.57 -0.75 4.32 3.97 1ib7A12 LYS 28 HB2 -0.13 0.21 -0.32 -0.04 1.87 1.60 1ib7A12 LYS 28 HB3 -0.12 -0.01 0.01 -0.04 1.79 1.64 1ib7A12 LYS 28 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.36 1ib7A12 LYS 28 HG3 0.03 0.10 0.32 -0.04 1.46 1.87 1ib7A12 LYS 28 HD2 0.10 0.00 0.04 -0.04 1.69 1.79 1ib7A12 LYS 28 HD3 0.21 0.02 -0.04 -0.04 1.68 1.82 1ib7A12 LYS 28 HE2 0.11 0.02 -0.04 -0.04 2.99 3.04 1ib7A12 LYS 28 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 1ib7A12 VAL 29 H -0.12 0.07 0.33 -0.55 8.24 7.96 1ib7A12 VAL 29 HA -0.26 0.14 0.35 -0.75 4.13 3.60 1ib7A12 VAL 29 HB -0.36 -0.03 -0.10 -0.04 2.12 1.59 1ib7A12 VAL 29 HG13 0.08 -0.04 -0.10 -0.04 0.97 0.87 1ib7A12 VAL 29 HG23 -0.97 -0.01 -0.15 -0.04 0.95 -0.22 1ib7A12 TYR 30 H -0.19 0.26 0.28 -0.55 8.29 8.08 1ib7A12 TYR 30 HA -0.30 0.27 1.10 -0.75 4.56 4.87 1ib7A12 TYR 30 HB2 -0.30 0.04 0.24 -0.04 3.06 2.99 1ib7A12 TYR 30 HB3 -0.23 -0.03 0.02 -0.04 2.98 2.70 1ib7A12 TYR 30 HD2 -0.41 0.06 -0.24 -0.04 7.15 6.52 1ib7A12 TYR 30 HE2 -0.18 -0.06 -0.12 -0.04 6.85 6.44 1ib7A12 ASP 31 H -0.24 0.30 0.12 -0.55 8.40 8.02 1ib7A12 ASP 31 HA 0.14 0.26 0.65 -0.75 4.63 4.93 1ib7A12 ASP 31 HB2 -0.09 -0.06 0.03 -0.04 2.71 2.56 1ib7A12 ASP 31 HB3 0.02 0.07 0.13 -0.04 2.70 2.88 1ib7A12 LEU 32 H 0.11 0.57 0.09 -0.55 8.37 8.60 1ib7A12 LEU 32 HA 0.17 0.11 0.71 -0.75 4.35 4.58 1ib7A12 LEU 32 HB2 0.05 -0.07 -0.05 -0.04 1.64 1.53 1ib7A12 LEU 32 HB3 -0.07 0.05 -0.11 -0.04 1.64 1.47 1ib7A12 LEU 32 HG 0.06 0.05 -0.14 -0.04 1.64 1.57 1ib7A12 LEU 32 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1ib7A12 LEU 32 HD23 -0.00 0.07 -0.08 -0.04 0.89 0.83 1ib7A12 THR 33 H 0.21 0.26 -0.58 -0.55 8.28 7.62 1ib7A12 THR 33 HA 0.11 0.11 0.47 -0.75 4.39 4.32 1ib7A12 THR 33 HB 0.13 -0.03 0.10 -0.04 4.32 4.48 1ib7A12 THR 33 HG23 0.06 0.01 -0.02 -0.04 1.22 1.22 1ib7A12 LYS 34 H 0.24 0.17 -0.07 -0.55 8.42 8.21 1ib7A12 LYS 34 HA 0.12 0.14 0.52 -0.75 4.32 4.34 1ib7A12 LYS 34 HB2 0.14 0.04 0.08 -0.04 1.87 2.08 1ib7A12 LYS 34 HB3 0.36 0.02 0.07 -0.04 1.79 2.20 1ib7A12 LYS 34 HG2 0.16 -0.02 -0.01 -0.04 1.46 1.54 1ib7A12 LYS 34 HG3 0.10 0.01 0.01 -0.04 1.46 1.55 1ib7A12 LYS 34 HD2 0.42 -0.00 -0.14 -0.04 1.69 1.93 1ib7A12 LYS 34 HD3 0.20 -0.01 -0.11 -0.04 1.68 1.73 1ib7A12 LYS 34 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ib7A12 LYS 34 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1ib7A12 TYR 35 H 0.27 0.07 -0.34 -0.55 8.29 7.73 1ib7A12 TYR 35 HA -0.01 0.11 0.56 -0.75 4.56 4.47 1ib7A12 TYR 35 HB2 -0.83 0.01 -0.01 -0.04 3.06 2.19 1ib7A12 TYR 35 HB3 -0.63 0.03 -0.01 -0.04 2.98 2.34 1ib7A12 TYR 35 HD2 -0.17 0.04 -0.06 -0.04 7.15 6.92 1ib7A12 TYR 35 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 1ib7A12 LEU 36 H 0.05 0.20 -0.93 -0.55 8.37 7.15 1ib7A12 LEU 36 HA -0.03 0.08 0.52 -0.75 4.35 4.16 1ib7A12 LEU 36 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 1ib7A12 LEU 36 HB3 0.03 0.19 0.20 -0.04 1.64 2.02 1ib7A12 LEU 36 HG 0.03 -0.02 -0.02 -0.04 1.64 1.60 1ib7A12 LEU 36 HD13 0.01 -0.04 -0.23 -0.04 0.93 0.63 1ib7A12 LEU 36 HD23 0.02 0.00 0.05 -0.04 0.89 0.93 1ib7A12 GLU 37 H -0.01 0.25 -0.05 -0.55 8.60 8.24 1ib7A12 GLU 37 HA -0.03 0.12 0.64 -0.75 4.29 4.27 1ib7A12 GLU 37 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 1ib7A12 GLU 37 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1ib7A12 GLU 37 HG2 0.01 0.03 0.04 -0.04 2.34 2.37 1ib7A12 GLU 37 HG3 -0.01 0.07 -0.14 -0.04 2.34 2.21 1ib7A12 GLU 38 H -0.15 -0.01 -0.60 -0.55 8.60 7.29 1ib7A12 GLU 38 HA -0.08 0.15 0.53 -0.75 4.29 4.14 1ib7A12 GLU 38 HB2 -0.01 0.10 0.08 -0.04 2.09 2.22 1ib7A12 GLU 38 HB3 -0.25 -0.01 -0.07 -0.04 1.99 1.63 1ib7A12 GLU 38 HG2 0.14 -0.03 -0.04 -0.04 2.34 2.36 1ib7A12 GLU 38 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 1ib7A12 HIS 39 H -0.39 0.19 -0.51 -0.55 8.41 7.16 1ib7A12 HIS 39 HA -0.72 0.01 0.32 -0.75 4.63 3.49 1ib7A12 HIS 39 HB2 -0.39 0.25 0.13 -0.04 3.26 3.21 1ib7A12 HIS 39 HB3 -0.16 -0.00 -0.14 -0.04 3.20 2.85 1ib7A12 HIS 39 HD2 0.32 0.03 0.05 -0.04 6.97 7.32 1ib7A12 HIS 39 HE1 0.15 0.03 -0.02 -0.04 7.75 7.87 1ib7A12 PRO 40 HA -0.12 0.17 0.47 -0.51 4.44 4.45 1ib7A12 PRO 40 HB2 -0.10 0.01 -0.02 -0.04 2.28 2.14 1ib7A12 PRO 40 HB3 -0.05 0.04 0.09 -0.04 2.02 2.07 1ib7A12 PRO 40 HG2 -0.06 -0.02 0.07 -0.04 2.03 1.99 1ib7A12 PRO 40 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1ib7A12 PRO 40 HD2 -0.12 -0.01 0.20 -0.04 3.68 3.71 1ib7A12 PRO 40 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 1ib7A12 GLY 41 H -0.85 0.06 -0.11 -0.55 8.43 6.98 1ib7A12 GLY 41 HA2 -0.19 0.08 0.41 -0.51 4.01 3.79 1ib7A12 GLY 41 HA3 -0.39 -0.00 0.28 -0.51 4.01 3.38 1ib7A12 GLY 42 H -0.14 0.21 -0.09 -0.55 8.43 7.86 1ib7A12 GLY 42 HA2 -0.01 0.16 0.36 -0.51 4.01 4.01 1ib7A12 GLY 42 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 1ib7A12 GLU 43 H 0.03 0.15 0.14 -0.55 8.60 8.37 1ib7A12 GLU 43 HA 0.06 0.37 0.73 -0.75 4.29 4.70 1ib7A12 GLU 43 HB2 0.01 0.00 0.01 -0.04 2.09 2.07 1ib7A12 GLU 43 HB3 0.01 0.14 0.10 -0.04 1.99 2.19 1ib7A12 GLU 43 HG2 0.02 -0.24 0.17 -0.04 2.34 2.25 1ib7A12 GLU 43 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.20 1ib7A12 GLU 44 H 0.04 0.09 0.05 -0.55 8.60 8.23 1ib7A12 GLU 44 HA 0.03 0.10 0.49 -0.75 4.29 4.16 1ib7A12 GLU 44 HB2 0.03 -0.00 0.11 -0.04 2.09 2.18 1ib7A12 GLU 44 HB3 0.03 0.06 -0.00 -0.04 1.99 2.03 1ib7A12 GLU 44 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1ib7A12 GLU 44 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1ib7A12 VAL 45 H 0.06 0.08 -0.18 -0.55 8.24 7.66 1ib7A12 VAL 45 HA 0.06 0.05 0.19 -0.75 4.13 3.68 1ib7A12 VAL 45 HB 0.08 0.01 0.00 -0.04 2.12 2.17 1ib7A12 VAL 45 HG13 0.15 0.02 -0.20 -0.04 0.97 0.89 1ib7A12 VAL 45 HG23 0.14 0.02 -0.14 -0.04 0.95 0.94 1ib7A12 LEU 46 H 0.07 -0.00 -1.26 -0.55 8.37 6.63 1ib7A12 LEU 46 HA 0.04 0.13 0.48 -0.75 4.35 4.25 1ib7A12 LEU 46 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1ib7A12 LEU 46 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1ib7A12 LEU 46 HG 0.12 -0.07 -0.10 -0.04 1.64 1.54 1ib7A12 LEU 46 HD13 0.01 -0.00 0.16 -0.04 0.93 1.05 1ib7A12 LEU 46 HD23 -0.33 -0.03 -0.10 -0.04 0.89 0.38 1ib7A12 ARG 47 H 0.04 0.50 0.17 -0.55 8.46 8.61 1ib7A12 ARG 47 HA 0.04 0.03 0.33 -0.75 4.34 3.98 1ib7A12 ARG 47 HB2 0.03 -0.12 0.18 -0.04 1.90 1.95 1ib7A12 ARG 47 HB3 0.02 0.02 -0.02 -0.04 1.80 1.79 1ib7A12 ARG 47 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.62 1ib7A12 ARG 47 HG3 0.03 0.13 0.01 -0.04 1.67 1.79 1ib7A12 ARG 47 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 1ib7A12 ARG 47 HD3 0.03 -0.03 -0.19 -0.04 3.22 2.98 1ib7A12 GLU 48 H 0.03 0.44 0.06 -0.55 8.60 8.58 1ib7A12 GLU 48 HA 0.02 -0.04 0.29 -0.75 4.29 3.81 1ib7A12 GLU 48 HB2 0.03 -0.15 -0.12 -0.04 2.09 1.80 1ib7A12 GLU 48 HB3 0.03 0.06 -0.22 -0.04 1.99 1.82 1ib7A12 GLU 48 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.17 1ib7A12 GLU 48 HG3 0.02 0.03 -0.10 -0.04 2.34 2.25 1ib7A12 GLN 49 H 0.03 0.29 -0.88 -0.55 8.47 7.37 1ib7A12 GLN 49 HA 0.02 0.10 0.84 -0.75 4.36 4.57 1ib7A12 GLN 49 HB2 0.02 -0.13 0.05 -0.04 2.15 2.05 1ib7A12 GLN 49 HB3 0.03 -0.03 -0.13 -0.04 2.02 1.84 1ib7A12 GLN 49 HG2 0.04 0.32 -0.04 -0.04 2.40 2.68 1ib7A12 GLN 49 HG3 0.04 -0.12 0.02 -0.04 2.39 2.28 1ib7A12 GLN 49 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.86 1ib7A12 GLN 49 HE22 0.03 0.00 -0.18 -0.04 7.69 7.50 1ib7A12 ALA 50 H 0.04 0.55 0.02 -0.55 8.40 8.46 1ib7A12 ALA 50 HA 0.04 0.02 0.55 -0.75 4.34 4.20 1ib7A12 ALA 50 HB3 0.07 -0.01 0.17 -0.04 1.41 1.60 1ib7A12 GLY 51 H 0.07 0.14 0.17 -0.55 8.43 8.27 1ib7A12 GLY 51 HA2 0.15 -0.13 0.17 -0.51 4.01 3.69 1ib7A12 GLY 51 HA3 0.07 0.11 -0.11 -0.51 4.01 3.58 1ib7A12 GLY 52 H 0.04 -0.02 -0.87 -0.55 8.43 7.03 1ib7A12 GLY 52 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 1ib7A12 GLY 52 HA3 0.02 -0.03 0.21 -0.51 4.01 3.70 1ib7A12 ASP 53 H 0.00 0.17 0.08 -0.55 8.40 8.11 1ib7A12 ASP 53 HA -0.04 0.21 1.08 -0.75 4.63 5.12 1ib7A12 ASP 53 HB2 -0.05 -0.11 0.11 -0.04 2.71 2.62 1ib7A12 ASP 53 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 1ib7A12 ALA 54 H -0.06 0.35 0.08 -0.55 8.40 8.23 1ib7A12 ALA 54 HA 0.03 0.13 0.92 -0.75 4.34 4.67 1ib7A12 ALA 54 HB3 0.02 0.12 0.06 -0.04 1.41 1.57 1ib7A12 THR 55 H -0.03 0.15 -0.16 -0.55 8.28 7.69 1ib7A12 THR 55 HA 0.01 0.14 0.52 -0.75 4.39 4.31 1ib7A12 THR 55 HB -0.02 0.01 0.17 -0.04 4.32 4.44 1ib7A12 THR 55 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 1ib7A12 GLU 56 H 0.04 0.19 0.01 -0.55 8.60 8.29 1ib7A12 GLU 56 HA 0.08 0.10 0.48 -0.75 4.29 4.19 1ib7A12 GLU 56 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1ib7A12 GLU 56 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1ib7A12 GLU 56 HG2 0.03 0.08 0.03 -0.04 2.34 2.44 1ib7A12 GLU 56 HG3 0.04 -0.05 0.03 -0.04 2.34 2.33 1ib7A12 ASN 57 H 0.08 0.08 -0.32 -0.55 8.53 7.83 1ib7A12 ASN 57 HA 0.08 0.07 0.34 -0.75 4.76 4.49 1ib7A12 ASN 57 HB2 0.08 -0.06 0.09 -0.04 2.88 2.94 1ib7A12 ASN 57 HB3 0.12 0.10 -0.02 -0.04 2.79 2.94 1ib7A12 ASN 57 HD21 0.04 0.01 0.08 -0.04 7.03 7.13 1ib7A12 ASN 57 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 1ib7A12 PHE 58 H 0.22 0.11 -0.87 -0.55 8.34 7.25 1ib7A12 PHE 58 HA 0.25 0.13 0.76 -0.75 4.62 5.01 1ib7A12 PHE 58 HB2 -0.03 0.12 0.07 -0.04 3.15 3.27 1ib7A12 PHE 58 HB3 -0.03 0.10 0.29 -0.04 3.06 3.38 1ib7A12 PHE 58 HD2 -0.14 0.01 -0.04 -0.04 7.28 7.06 1ib7A12 PHE 58 HE2 -0.40 -0.01 -0.07 -0.04 7.38 6.86 1ib7A12 PHE 58 HZ -0.12 -0.04 -0.10 -0.04 7.32 7.02 1ib7A12 GLU 59 H 0.17 0.56 0.23 -0.55 8.60 9.01 1ib7A12 GLU 59 HA -0.08 0.05 0.63 -0.75 4.29 4.13 1ib7A12 GLU 59 HB2 0.09 -0.03 0.15 -0.04 2.09 2.25 1ib7A12 GLU 59 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1ib7A12 GLU 59 HG2 0.21 -0.02 -0.02 -0.04 2.34 2.48 1ib7A12 GLU 59 HG3 0.21 -0.03 0.02 -0.04 2.34 2.50 1ib7A12 ASP 60 H 0.07 0.85 0.09 -0.55 8.40 8.85 1ib7A12 ASP 60 HA 0.02 0.01 0.36 -0.75 4.63 4.27 1ib7A12 ASP 60 HB2 0.04 -0.02 0.09 -0.04 2.71 2.79 1ib7A12 ASP 60 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1ib7A12 VAL 61 H 0.04 0.16 -0.51 -0.55 8.24 7.38 1ib7A12 VAL 61 HA -0.02 0.04 0.33 -0.75 4.13 3.73 1ib7A12 VAL 61 HB -0.08 -0.05 0.02 -0.04 2.12 1.97 1ib7A12 VAL 61 HG13 0.07 -0.02 0.02 -0.04 0.97 1.00 1ib7A12 VAL 61 HG23 -0.12 0.01 -0.13 -0.04 0.95 0.67 1ib7A12 GLY 62 H -0.03 0.10 -0.97 -0.55 8.43 6.99 1ib7A12 GLY 62 HA2 -0.04 0.03 0.35 -0.51 4.01 3.83 1ib7A12 GLY 62 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 1ib7A12 HIS 63 H -0.07 0.12 0.09 -0.55 8.41 8.01 1ib7A12 HIS 63 HA -0.11 0.06 0.46 -0.75 4.63 4.29 1ib7A12 HIS 63 HB2 -0.49 -0.01 0.08 -0.04 3.26 2.81 1ib7A12 HIS 63 HB3 -0.10 -0.05 0.00 -0.04 3.20 3.01 1ib7A12 HIS 63 HD2 0.21 -0.07 0.00 -0.04 6.97 7.07 1ib7A12 HIS 63 HE1 0.10 0.01 0.09 -0.04 7.75 7.91 1ib7A12 SER 64 H -0.00 0.08 0.19 -0.55 8.46 8.18 1ib7A12 SER 64 HA 0.01 0.25 0.56 -0.75 4.49 4.55 1ib7A12 SER 64 HB2 0.01 -0.15 0.16 -0.04 3.95 3.93 1ib7A12 SER 64 HB3 -0.01 0.16 0.14 -0.04 3.93 4.18 1ib7A12 THR 65 H 0.02 0.22 0.17 -0.55 8.28 8.14 1ib7A12 THR 65 HA 0.03 0.11 0.39 -0.75 4.39 4.17 1ib7A12 THR 65 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 1ib7A12 THR 65 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 1ib7A12 ASP 66 H 0.03 0.10 -0.20 -0.55 8.40 7.78 1ib7A12 ASP 66 HA 0.03 0.07 0.29 -0.75 4.63 4.26 1ib7A12 ASP 66 HB2 0.04 -0.05 0.01 -0.04 2.71 2.67 1ib7A12 ASP 66 HB3 0.04 0.07 -0.05 -0.04 2.70 2.72 1ib7A12 ALA 67 H 0.07 0.31 -0.50 -0.55 8.40 7.74 1ib7A12 ALA 67 HA 0.04 0.03 0.45 -0.75 4.34 4.10 1ib7A12 ALA 67 HB3 0.24 0.02 0.03 -0.04 1.41 1.67 1ib7A12 ARG 68 H 0.08 0.28 -0.08 -0.55 8.46 8.19 1ib7A12 ARG 68 HA 0.10 -0.01 0.26 -0.75 4.34 3.93 1ib7A12 ARG 68 HB2 0.05 -0.05 0.19 -0.04 1.90 2.05 1ib7A12 ARG 68 HB3 0.03 0.00 0.00 -0.04 1.80 1.80 1ib7A12 ARG 68 HG2 0.03 0.00 -0.04 -0.04 1.67 1.63 1ib7A12 ARG 68 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 1ib7A12 ARG 68 HD2 0.03 0.01 -0.03 -0.04 3.22 3.20 1ib7A12 ARG 68 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.18 1ib7A12 GLU 69 H 0.02 0.37 -0.37 -0.55 8.60 8.08 1ib7A12 GLU 69 HA -0.00 0.03 0.37 -0.75 4.29 3.94 1ib7A12 GLU 69 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 1ib7A12 GLU 69 HB3 0.00 -0.00 -0.04 -0.04 1.99 1.91 1ib7A12 GLU 69 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 1ib7A12 GLU 69 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1ib7A12 LEU 70 H -0.01 0.34 -0.03 -0.55 8.37 8.12 1ib7A12 LEU 70 HA 0.09 0.01 0.39 -0.75 4.35 4.08 1ib7A12 LEU 70 HB2 -0.16 0.04 0.25 -0.04 1.64 1.73 1ib7A12 LEU 70 HB3 -0.43 -0.02 -0.00 -0.04 1.64 1.15 1ib7A12 LEU 70 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 1ib7A12 LEU 70 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1ib7A12 LEU 70 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.59 1ib7A12 SER 71 H -0.11 0.57 0.03 -0.55 8.46 8.41 1ib7A12 SER 71 HA -0.56 -0.02 0.20 -0.75 4.49 3.36 1ib7A12 SER 71 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.92 1ib7A12 SER 71 HB3 -0.47 0.01 -0.13 -0.04 3.93 3.29 1ib7A12 LYS 72 H -0.10 0.49 -0.40 -0.55 8.42 7.86 1ib7A12 LYS 72 HA -0.11 -0.03 0.36 -0.75 4.32 3.77 1ib7A12 LYS 72 HB2 -0.03 0.29 0.20 -0.04 1.87 2.29 1ib7A12 LYS 72 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.69 1ib7A12 LYS 72 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 1ib7A12 LYS 72 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1ib7A12 LYS 72 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1ib7A12 LYS 72 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1ib7A12 LYS 72 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ib7A12 LYS 72 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ib7A12 THR 73 H -0.06 0.67 0.10 -0.55 8.28 8.45 1ib7A12 THR 73 HA -0.12 -0.05 0.47 -0.75 4.39 3.94 1ib7A12 THR 73 HB -0.04 0.14 0.26 -0.04 4.32 4.65 1ib7A12 THR 73 HG23 -0.40 -0.04 -0.11 -0.04 1.22 0.63 1ib7A12 TYR 74 H -0.02 0.78 -0.44 -0.55 8.29 8.07 1ib7A12 TYR 74 HA -0.12 0.09 0.73 -0.75 4.56 4.51 1ib7A12 TYR 74 HB2 -0.33 0.04 -0.16 -0.04 3.06 2.57 1ib7A12 TYR 74 HB3 -0.19 -0.11 -0.08 -0.04 2.98 2.55 1ib7A12 TYR 74 HD2 -0.12 0.19 -0.01 -0.04 7.15 7.17 1ib7A12 TYR 74 HE2 -0.02 -0.12 -0.04 -0.04 6.85 6.63 1ib7A12 ILE 75 H -0.14 0.43 -0.42 -0.55 8.25 7.57 1ib7A12 ILE 75 HA -0.15 0.04 1.09 -0.75 4.18 4.41 1ib7A12 ILE 75 HB -0.20 0.18 0.09 -0.04 1.89 1.92 1ib7A12 ILE 75 HG12 0.00 -0.15 -0.00 -0.04 1.49 1.30 1ib7A12 ILE 75 HG13 0.10 0.13 0.11 -0.04 1.21 1.50 1ib7A12 ILE 75 HG23 -0.05 -0.05 0.02 -0.04 0.93 0.80 1ib7A12 ILE 75 HD13 0.15 -0.03 -0.08 -0.04 0.88 0.89 1ib7A12 ILE 76 H -0.14 0.10 0.28 -0.55 8.25 7.93 1ib7A12 ILE 76 HA -0.01 0.25 0.99 -0.75 4.18 4.65 1ib7A12 ILE 76 HB 0.06 -0.01 0.06 -0.04 1.89 1.96 1ib7A12 ILE 76 HG12 0.03 0.05 -0.26 -0.04 1.49 1.26 1ib7A12 ILE 76 HG13 -0.17 -0.04 -0.10 -0.04 1.21 0.87 1ib7A12 ILE 76 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.65 1ib7A12 ILE 76 HD13 -1.18 0.00 -0.01 -0.04 0.88 -0.35 1ib7A12 GLY 77 H -0.05 0.23 0.32 -0.55 8.43 8.38 1ib7A12 GLY 77 HA2 -0.07 0.02 0.43 -0.51 4.01 3.88 1ib7A12 GLY 77 HA3 -0.08 0.09 0.58 -0.51 4.01 4.09 1ib7A12 GLU 78 H -0.29 0.48 0.37 -0.55 8.60 8.62 1ib7A12 GLU 78 HA -0.03 -0.12 1.11 -0.75 4.29 4.49 1ib7A12 GLU 78 HB2 0.07 -0.00 -0.02 -0.04 2.09 2.09 1ib7A12 GLU 78 HB3 0.01 0.12 0.09 -0.04 1.99 2.16 1ib7A12 GLU 78 HG2 -0.04 -0.06 -0.04 -0.04 2.34 2.16 1ib7A12 GLU 78 HG3 0.18 -0.08 -0.30 -0.04 2.34 2.10 1ib7A12 LEU 79 H 0.08 0.12 0.09 -0.55 8.37 8.11 1ib7A12 LEU 79 HA 0.24 0.04 1.02 -0.75 4.35 4.88 1ib7A12 LEU 79 HB2 0.23 0.06 -0.07 -0.04 1.64 1.82 1ib7A12 LEU 79 HB3 0.20 -0.05 -0.04 -0.04 1.64 1.72 1ib7A12 LEU 79 HG 0.07 0.08 -0.05 -0.04 1.64 1.70 1ib7A12 LEU 79 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1ib7A12 LEU 79 HD23 0.09 -0.05 -0.41 -0.04 0.89 0.48 1ib7A12 HIS 80 H 0.25 1.03 0.27 -0.55 8.41 9.42 1ib7A12 HIS 80 HA -0.02 0.13 0.36 -0.75 4.63 4.34 1ib7A12 HIS 80 HB2 0.07 0.11 0.03 -0.04 3.26 3.44 1ib7A12 HIS 80 HB3 0.03 -0.20 0.15 -0.04 3.20 3.13 1ib7A12 HIS 80 HD2 -0.24 0.06 0.03 -0.04 6.97 6.78 1ib7A12 HIS 80 HE1 -0.02 0.06 -0.01 -0.04 7.75 7.74 1ib7A12 PRO 81 HA 0.03 0.08 0.56 -0.51 4.44 4.59 1ib7A12 PRO 81 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 1ib7A12 PRO 81 HB3 0.11 0.08 0.15 -0.04 2.02 2.31 1ib7A12 PRO 81 HG2 -0.15 0.04 0.04 -0.04 2.03 1.92 1ib7A12 PRO 81 HG3 -0.02 0.10 0.07 -0.04 2.03 2.13 1ib7A12 PRO 81 HD2 -0.17 0.04 0.19 -0.04 3.68 3.70 1ib7A12 PRO 81 HD3 0.03 0.20 0.11 -0.04 3.65 3.95 1ib7A12 ASP 82 H -0.36 0.02 -0.48 -0.55 8.40 7.04 1ib7A12 ASP 82 HA -0.16 0.20 0.54 -0.75 4.63 4.46 1ib7A12 ASP 82 HB2 -0.64 0.01 0.06 -0.04 2.71 2.10 1ib7A12 ASP 82 HB3 -0.45 -0.03 -0.01 -0.04 2.70 2.16 1ib7A12 ASP 83 H -0.06 0.16 -0.13 -0.55 8.40 7.81 1ib7A12 ASP 83 HA -0.01 0.24 0.74 -0.75 4.63 4.85 1ib7A12 ASP 83 HB2 0.07 -0.00 0.03 -0.04 2.71 2.76 1ib7A12 ASP 83 HB3 0.03 0.09 0.03 -0.04 2.70 2.81 1ib7A12 ARG 84 H -0.01 0.12 -0.21 -0.55 8.46 7.81 1ib7A12 ARG 84 HA -0.00 0.07 0.32 -0.75 4.34 3.98 1ib7A12 ARG 84 HB2 0.01 0.15 0.07 -0.04 1.90 2.09 1ib7A12 ARG 84 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 1ib7A12 ARG 84 HG2 -0.08 0.01 0.06 -0.04 1.67 1.62 1ib7A12 ARG 84 HG3 -0.09 -0.05 -0.02 -0.04 1.67 1.47 1ib7A12 ARG 84 HD2 -0.50 -0.03 -0.02 -0.04 3.22 2.62 1ib7A12 ARG 84 HD3 -0.11 0.07 -0.14 -0.04 3.22 3.00 1ib7A12 SER 85 H -0.01 0.19 -0.47 -0.55 8.46 7.62 1ib7A12 SER 85 HA -0.00 0.08 0.42 -0.75 4.49 4.23 1ib7A12 SER 85 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1ib7A12 SER 85 HB3 -0.01 0.08 0.03 -0.04 3.93 3.98 1ib7A12 LYS 86 H -0.01 0.11 -0.35 -0.55 8.42 7.61 1ib7A12 LYS 86 HA -0.00 0.16 0.65 -0.75 4.32 4.37 1ib7A12 LYS 86 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1ib7A12 LYS 86 HB3 -0.00 0.02 0.17 -0.04 1.79 1.94 1ib7A12 LYS 86 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1ib7A12 LYS 86 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1ib7A12 LYS 86 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1ib7A12 LYS 86 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1ib7A12 LYS 86 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1ib7A12 LYS 86 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1ib7A12 ILE 87 H -0.01 0.23 -1.02 -0.55 8.25 6.90 1ib7A12 ILE 87 HA 0.01 0.06 0.51 -0.75 4.18 4.00 1ib7A12 ILE 87 HB -0.01 -0.01 0.17 -0.04 1.89 2.00 1ib7A12 ILE 87 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1ib7A12 ILE 87 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 1ib7A12 ILE 87 HG23 -0.02 -0.06 -0.03 -0.04 0.93 0.78 1ib7A12 ILE 87 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1ib7A12 ALA 88 H -0.00 0.17 -0.21 -0.55 8.40 7.81 1ib7A12 ALA 88 HA -0.00 0.06 0.16 -0.75 4.34 3.80 1ib7A12 ALA 88 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45