============================================================================= 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 0.938 1.268 -13.231 -99.200 -91.000 TYR 4 0.840 3.336 8.547 -9.836 -99.200 -91.000 HIS 12 0.900 3.599 17.318 -10.211 -99.200 -91.000 TRP 19 1.040 7.745 13.703 -9.715 -99.200 -91.000 TRP6 19 1.020 5.800 12.395 -9.862 -99.200 -91.000 HIS 23 0.900 15.286 3.855 -15.322 -99.200 -91.000 HIS 24 0.900 8.553 2.885 -20.388 -99.200 -91.000 TYR 27 0.840 14.775 7.521 -11.156 -99.200 -91.000 TYR 32 0.840 21.017 14.351 -6.687 -99.200 -91.000 HIS 36 0.900 22.365 16.002 -11.607 -99.200 -91.000 PHE 55 1.000 19.591 8.757 -14.417 -99.200 -91.000 HIS 60 0.900 22.786 9.884 -13.890 -99.200 -91.000 TYR 71 0.840 16.726 12.093 -3.861 -99.200 -91.000 HIS 77 0.900 -1.898 4.930 -17.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib7A4 VAL 4 H -0.19 0.05 0.11 -0.55 8.24 7.67 1ib7A4 VAL 4 HA -0.18 0.00 0.20 -0.75 4.13 3.39 1ib7A4 VAL 4 HB -0.16 0.01 0.04 -0.04 2.12 1.97 1ib7A4 VAL 4 HG13 -0.75 -0.02 -0.23 -0.04 0.97 -0.07 1ib7A4 VAL 4 HG23 -0.16 0.01 0.07 -0.04 0.95 0.82 1ib7A4 LYS 5 H -0.36 0.13 0.20 -0.55 8.42 7.84 1ib7A4 LYS 5 HA -0.38 0.19 1.01 -0.75 4.32 4.39 1ib7A4 LYS 5 HB2 -0.17 0.10 0.19 -0.04 1.87 1.94 1ib7A4 LYS 5 HB3 -0.48 -0.02 -0.04 -0.04 1.79 1.20 1ib7A4 LYS 5 HG2 -0.11 0.09 -0.12 -0.04 1.46 1.27 1ib7A4 LYS 5 HG3 0.02 0.06 -0.02 -0.04 1.46 1.48 1ib7A4 LYS 5 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 1ib7A4 LYS 5 HD3 0.26 -0.03 -0.05 -0.04 1.68 1.82 1ib7A4 LYS 5 HE2 -0.12 -0.08 0.08 -0.04 2.99 2.83 1ib7A4 LYS 5 HE3 -0.05 0.06 0.08 -0.04 2.99 3.04 1ib7A4 TYR 6 H -0.29 0.21 0.10 -0.55 8.29 7.76 1ib7A4 TYR 6 HA -0.26 0.28 0.74 -0.75 4.56 4.57 1ib7A4 TYR 6 HB2 -0.14 0.01 0.17 -0.04 3.06 3.07 1ib7A4 TYR 6 HB3 -0.05 -0.08 -0.04 -0.04 2.98 2.77 1ib7A4 TYR 6 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 1ib7A4 TYR 6 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.77 1ib7A4 TYR 7 H -0.10 0.71 0.48 -0.55 8.29 8.84 1ib7A4 TYR 7 HA 0.14 0.17 0.82 -0.75 4.56 4.93 1ib7A4 TYR 7 HB2 0.31 -0.07 -0.03 -0.04 3.06 3.22 1ib7A4 TYR 7 HB3 0.39 -0.02 0.04 -0.04 2.98 3.35 1ib7A4 TYR 7 HD2 0.08 -0.06 -0.27 -0.04 7.15 6.85 1ib7A4 TYR 7 HE2 -0.09 -0.02 -0.19 -0.04 6.85 6.50 1ib7A4 THR 8 H 0.23 0.19 0.21 -0.55 8.28 8.35 1ib7A4 THR 8 HA 0.17 0.12 0.73 -0.75 4.39 4.65 1ib7A4 THR 8 HB 0.09 -0.03 0.11 -0.04 4.32 4.44 1ib7A4 THR 8 HG23 0.04 0.05 0.04 -0.04 1.22 1.32 1ib7A4 LEU 9 H 0.13 0.21 0.16 -0.55 8.37 8.33 1ib7A4 LEU 9 HA 0.13 0.10 0.31 -0.75 4.35 4.13 1ib7A4 LEU 9 HB2 0.07 0.12 0.05 -0.04 1.64 1.84 1ib7A4 LEU 9 HB3 0.09 -0.01 0.05 -0.04 1.64 1.73 1ib7A4 LEU 9 HG 0.05 0.03 -0.29 -0.04 1.64 1.39 1ib7A4 LEU 9 HD13 0.04 0.05 -0.05 -0.04 0.93 0.92 1ib7A4 LEU 9 HD23 0.07 -0.09 0.02 -0.04 0.89 0.85 1ib7A4 GLU 10 H 0.07 -0.07 -0.69 -0.55 8.60 7.37 1ib7A4 GLU 10 HA 0.01 0.13 0.36 -0.75 4.29 4.04 1ib7A4 GLU 10 HB2 0.03 -0.09 0.04 -0.04 2.09 2.02 1ib7A4 GLU 10 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 1ib7A4 GLU 10 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1ib7A4 GLU 10 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32 1ib7A4 GLU 11 H 0.09 0.41 -0.15 -0.55 8.60 8.39 1ib7A4 GLU 11 HA -0.18 0.07 0.33 -0.75 4.29 3.75 1ib7A4 GLU 11 HB2 0.20 0.08 0.16 -0.04 2.09 2.49 1ib7A4 GLU 11 HB3 0.14 0.02 -0.02 -0.04 1.99 2.09 1ib7A4 GLU 11 HG2 -0.27 0.04 -0.05 -0.04 2.34 2.02 1ib7A4 GLU 11 HG3 0.07 0.03 -0.01 -0.04 2.34 2.39 1ib7A4 ILE 12 H 0.26 0.13 -0.10 -0.55 8.25 7.99 1ib7A4 ILE 12 HA 0.29 0.02 0.23 -0.75 4.18 3.97 1ib7A4 ILE 12 HB 0.15 0.32 0.10 -0.04 1.89 2.42 1ib7A4 ILE 12 HG12 0.15 0.02 -0.04 -0.04 1.49 1.57 1ib7A4 ILE 12 HG13 0.13 0.13 0.06 -0.04 1.21 1.49 1ib7A4 ILE 12 HG23 0.38 -0.04 -0.13 -0.04 0.93 1.10 1ib7A4 ILE 12 HD13 0.31 -0.02 -0.17 -0.04 0.88 0.96 1ib7A4 GLN 13 H 0.04 0.25 -0.71 -0.55 8.47 7.50 1ib7A4 GLN 13 HA 0.01 -0.01 0.30 -0.75 4.36 3.90 1ib7A4 GLN 13 HB2 -0.03 0.14 0.21 -0.04 2.15 2.43 1ib7A4 GLN 13 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 1ib7A4 GLN 13 HG2 0.03 0.01 -0.04 -0.04 2.40 2.36 1ib7A4 GLN 13 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 1ib7A4 GLN 13 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 1ib7A4 GLN 13 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1ib7A4 LYS 14 H -0.14 0.49 0.19 -0.55 8.42 8.40 1ib7A4 LYS 14 HA -0.14 -0.03 0.38 -0.75 4.32 3.78 1ib7A4 LYS 14 HB2 -0.28 -0.06 0.10 -0.04 1.87 1.59 1ib7A4 LYS 14 HB3 -0.18 -0.05 0.16 -0.04 1.79 1.67 1ib7A4 LYS 14 HG2 -0.42 0.36 0.32 -0.04 1.46 1.68 1ib7A4 LYS 14 HG3 -1.08 -0.05 -0.10 -0.04 1.46 0.20 1ib7A4 LYS 14 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.38 1ib7A4 LYS 14 HD3 -0.18 -0.03 -0.19 -0.04 1.68 1.24 1ib7A4 LYS 14 HE2 -0.13 -0.10 -0.11 -0.04 2.99 2.60 1ib7A4 LYS 14 HE3 -0.51 0.00 -0.06 -0.04 2.99 2.38 1ib7A4 HIS 15 H -0.20 0.63 -0.94 -0.55 8.41 7.36 1ib7A4 HIS 15 HA -0.18 -0.00 0.80 -0.75 4.63 4.49 1ib7A4 HIS 15 HB2 -0.31 -0.09 -0.16 -0.04 3.26 2.67 1ib7A4 HIS 15 HB3 -0.49 -0.02 0.03 -0.04 3.20 2.68 1ib7A4 HIS 15 HD2 -0.65 -0.30 -0.34 -0.04 6.97 5.64 1ib7A4 HIS 15 HE1 -0.29 -0.01 -0.09 -0.04 7.75 7.32 1ib7A4 LYS 16 H -0.03 0.22 -0.49 -0.55 8.42 7.57 1ib7A4 LYS 16 HA 0.05 0.05 1.05 -0.75 4.32 4.72 1ib7A4 LYS 16 HB2 0.02 0.14 0.24 -0.04 1.87 2.23 1ib7A4 LYS 16 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 1ib7A4 LYS 16 HG2 0.02 -0.03 0.22 -0.04 1.46 1.62 1ib7A4 LYS 16 HG3 0.03 -0.14 0.25 -0.04 1.46 1.56 1ib7A4 LYS 16 HD2 0.02 -0.01 0.03 -0.04 1.69 1.70 1ib7A4 LYS 16 HD3 0.02 -0.01 0.05 -0.04 1.68 1.69 1ib7A4 LYS 16 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1ib7A4 LYS 16 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 1ib7A4 ASP 17 H 0.01 0.37 -0.33 -0.55 8.40 7.91 1ib7A4 ASP 17 HA 0.01 0.23 0.92 -0.75 4.63 5.04 1ib7A4 ASP 17 HB2 -0.01 0.12 -0.04 -0.04 2.71 2.73 1ib7A4 ASP 17 HB3 -0.00 -0.16 -0.08 -0.04 2.70 2.41 1ib7A4 SER 18 H 0.01 0.15 0.08 -0.55 8.46 8.16 1ib7A4 SER 18 HA 0.03 0.09 0.25 -0.75 4.49 4.11 1ib7A4 SER 18 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 1ib7A4 SER 18 HB3 0.01 -0.01 0.01 -0.04 3.93 3.91 1ib7A4 LYS 19 H 0.01 0.02 -0.23 -0.55 8.42 7.66 1ib7A4 LYS 19 HA 0.01 0.03 0.30 -0.75 4.32 3.90 1ib7A4 LYS 19 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.80 1ib7A4 LYS 19 HB3 -0.01 0.05 -0.05 -0.04 1.79 1.74 1ib7A4 LYS 19 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1ib7A4 LYS 19 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1ib7A4 LYS 19 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 1ib7A4 LYS 19 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 1ib7A4 LYS 19 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1ib7A4 LYS 19 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1ib7A4 SER 20 H 0.00 0.09 -0.39 -0.55 8.46 7.62 1ib7A4 SER 20 HA -0.03 0.13 0.87 -0.75 4.49 4.71 1ib7A4 SER 20 HB2 0.03 -0.04 0.07 -0.04 3.95 3.96 1ib7A4 SER 20 HB3 -0.51 -0.02 -0.03 -0.04 3.93 3.32 1ib7A4 THR 21 H 0.09 0.11 -0.02 -0.55 8.28 7.91 1ib7A4 THR 21 HA 0.10 0.33 0.89 -0.75 4.39 4.95 1ib7A4 THR 21 HB 0.10 -0.07 -0.04 -0.04 4.32 4.26 1ib7A4 THR 21 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.06 1ib7A4 TRP 22 H 0.25 0.62 0.25 -0.55 7.97 8.55 1ib7A4 TRP 22 HA -0.00 0.22 0.76 -0.75 4.62 4.84 1ib7A4 TRP 22 HB2 0.03 0.14 -0.01 -0.04 3.23 3.35 1ib7A4 TRP 22 HB3 -0.00 -0.11 -0.11 -0.04 3.23 2.96 1ib7A4 TRP 22 HD1 -0.05 0.14 -0.50 -0.04 7.22 6.76 1ib7A4 TRP 22 HE1 -0.16 0.02 -0.10 -0.04 10.20 9.92 1ib7A4 TRP 22 HE3 -0.02 -0.05 -0.15 -0.04 7.59 7.33 1ib7A4 TRP 22 HZ2 -0.38 0.04 -0.10 -0.04 7.44 6.96 1ib7A4 TRP 22 HZ3 -0.45 -0.09 -0.12 -0.04 7.13 6.42 1ib7A4 TRP 22 HH2 -1.65 0.01 -0.12 -0.04 7.19 5.39 1ib7A4 VAL 23 H 0.00 -0.05 0.08 -0.55 8.24 7.72 1ib7A4 VAL 23 HA 0.02 0.58 0.56 -0.75 4.13 4.53 1ib7A4 VAL 23 HB -0.00 0.12 -0.26 -0.04 2.12 1.94 1ib7A4 VAL 23 HG13 -0.14 0.03 0.04 -0.04 0.97 0.85 1ib7A4 VAL 23 HG23 -0.11 -0.00 -0.07 -0.04 0.95 0.73 1ib7A4 ILE 24 H -0.05 0.59 0.12 -0.55 8.25 8.36 1ib7A4 ILE 24 HA -0.19 -0.06 0.35 -0.75 4.18 3.53 1ib7A4 ILE 24 HB -0.08 0.10 0.30 -0.04 1.89 2.17 1ib7A4 ILE 24 HG12 0.04 -0.17 -0.01 -0.04 1.49 1.30 1ib7A4 ILE 24 HG13 0.04 0.04 0.05 -0.04 1.21 1.30 1ib7A4 ILE 24 HG23 -0.14 -0.05 -0.12 -0.04 0.93 0.59 1ib7A4 ILE 24 HD13 0.03 0.11 0.09 -0.04 0.88 1.07 1ib7A4 LEU 25 H -0.53 0.65 0.06 -0.55 8.37 8.01 1ib7A4 LEU 25 HA -0.47 -0.01 0.95 -0.75 4.35 4.07 1ib7A4 LEU 25 HB2 -1.49 0.23 0.11 -0.04 1.64 0.44 1ib7A4 LEU 25 HB3 -1.69 0.01 -0.02 -0.04 1.64 -0.09 1ib7A4 LEU 25 HG -0.62 -0.05 -0.03 -0.04 1.64 0.90 1ib7A4 LEU 25 HD13 -0.42 -0.03 -0.51 -0.04 0.93 -0.06 1ib7A4 LEU 25 HD23 -1.82 0.01 -0.08 -0.04 0.89 -1.04 1ib7A4 HIS 26 H -0.20 0.08 0.09 -0.55 8.41 7.83 1ib7A4 HIS 26 HA -0.11 -0.01 0.32 -0.75 4.63 4.07 1ib7A4 HIS 26 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 1ib7A4 HIS 26 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.18 1ib7A4 HIS 26 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.90 1ib7A4 HIS 26 HE1 0.06 -0.00 -0.12 -0.04 7.75 7.65 1ib7A4 HIS 27 H -0.33 -0.00 -0.24 -0.55 8.41 7.30 1ib7A4 HIS 27 HA -0.04 -0.07 0.25 -0.75 4.63 4.02 1ib7A4 HIS 27 HB2 0.03 0.20 -0.07 -0.04 3.26 3.38 1ib7A4 HIS 27 HB3 0.02 -0.00 0.21 -0.04 3.20 3.38 1ib7A4 HIS 27 HD2 0.03 0.04 -0.18 -0.04 6.97 6.81 1ib7A4 HIS 27 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1ib7A4 LYS 28 H -0.24 -0.13 -0.34 -0.55 8.42 7.16 1ib7A4 LYS 28 HA -0.06 -0.11 0.64 -0.75 4.32 4.03 1ib7A4 LYS 28 HB2 -0.09 0.23 -0.31 -0.04 1.87 1.65 1ib7A4 LYS 28 HB3 -0.11 -0.02 0.02 -0.04 1.79 1.64 1ib7A4 LYS 28 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1ib7A4 LYS 28 HG3 0.04 0.19 0.29 -0.04 1.46 1.95 1ib7A4 LYS 28 HD2 0.13 0.02 0.00 -0.04 1.69 1.81 1ib7A4 LYS 28 HD3 0.18 -0.01 -0.04 -0.04 1.68 1.77 1ib7A4 LYS 28 HE2 0.07 0.00 -0.03 -0.04 2.99 2.98 1ib7A4 LYS 28 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.86 1ib7A4 VAL 29 H -0.11 0.07 0.28 -0.55 8.24 7.93 1ib7A4 VAL 29 HA -0.25 0.20 0.44 -0.75 4.13 3.76 1ib7A4 VAL 29 HB -0.40 -0.03 -0.09 -0.04 2.12 1.55 1ib7A4 VAL 29 HG13 0.10 -0.04 -0.13 -0.04 0.97 0.87 1ib7A4 VAL 29 HG23 -1.00 -0.00 -0.14 -0.04 0.95 -0.24 1ib7A4 TYR 30 H -0.18 0.28 0.32 -0.55 8.29 8.17 1ib7A4 TYR 30 HA -0.29 0.29 1.09 -0.75 4.56 4.89 1ib7A4 TYR 30 HB2 -0.30 0.02 0.25 -0.04 3.06 2.98 1ib7A4 TYR 30 HB3 -0.22 -0.03 0.04 -0.04 2.98 2.73 1ib7A4 TYR 30 HD2 -0.40 0.06 -0.27 -0.04 7.15 6.49 1ib7A4 TYR 30 HE2 -0.17 -0.05 -0.12 -0.04 6.85 6.46 1ib7A4 ASP 31 H -0.24 0.30 0.11 -0.55 8.40 8.02 1ib7A4 ASP 31 HA 0.20 0.17 0.52 -0.75 4.63 4.77 1ib7A4 ASP 31 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.65 1ib7A4 ASP 31 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 1ib7A4 LEU 32 H 0.11 0.66 0.13 -0.55 8.37 8.73 1ib7A4 LEU 32 HA 0.17 0.08 0.59 -0.75 4.35 4.43 1ib7A4 LEU 32 HB2 0.03 -0.04 -0.03 -0.04 1.64 1.56 1ib7A4 LEU 32 HB3 -0.05 0.03 -0.08 -0.04 1.64 1.49 1ib7A4 LEU 32 HG 0.06 0.10 -0.12 -0.04 1.64 1.63 1ib7A4 LEU 32 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 1ib7A4 LEU 32 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.84 1ib7A4 THR 33 H 0.22 0.23 -0.75 -0.55 8.28 7.43 1ib7A4 THR 33 HA 0.11 0.10 0.43 -0.75 4.39 4.28 1ib7A4 THR 33 HB 0.14 -0.05 0.12 -0.04 4.32 4.49 1ib7A4 THR 33 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 1ib7A4 LYS 34 H 0.23 0.18 -0.03 -0.55 8.42 8.25 1ib7A4 LYS 34 HA 0.12 0.10 0.44 -0.75 4.32 4.23 1ib7A4 LYS 34 HB2 0.38 0.02 0.03 -0.04 1.87 2.26 1ib7A4 LYS 34 HB3 0.15 0.02 0.06 -0.04 1.79 1.98 1ib7A4 LYS 34 HG2 0.07 0.03 0.04 -0.04 1.46 1.56 1ib7A4 LYS 34 HG3 0.12 -0.05 0.07 -0.04 1.46 1.56 1ib7A4 LYS 34 HD2 0.15 0.01 0.06 -0.04 1.69 1.87 1ib7A4 LYS 34 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1ib7A4 LYS 34 HE2 0.14 -0.14 0.09 -0.04 2.99 3.04 1ib7A4 LYS 34 HE3 0.10 0.20 0.10 -0.04 2.99 3.35 1ib7A4 TYR 35 H 0.33 0.09 -0.40 -0.55 8.29 7.75 1ib7A4 TYR 35 HA 0.02 0.08 0.56 -0.75 4.56 4.46 1ib7A4 TYR 35 HB2 -0.55 0.01 -0.02 -0.04 3.06 2.46 1ib7A4 TYR 35 HB3 -0.64 0.04 -0.01 -0.04 2.98 2.33 1ib7A4 TYR 35 HD2 -0.15 0.05 -0.04 -0.04 7.15 6.97 1ib7A4 TYR 35 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 1ib7A4 LEU 36 H 0.05 0.35 -0.90 -0.55 8.37 7.33 1ib7A4 LEU 36 HA -0.03 0.11 0.64 -0.75 4.35 4.32 1ib7A4 LEU 36 HB2 0.05 0.13 0.21 -0.04 1.64 1.99 1ib7A4 LEU 36 HB3 0.03 0.13 0.24 -0.04 1.64 2.00 1ib7A4 LEU 36 HG 0.04 -0.02 -0.01 -0.04 1.64 1.60 1ib7A4 LEU 36 HD13 0.01 -0.04 -0.21 -0.04 0.93 0.65 1ib7A4 LEU 36 HD23 0.02 0.01 0.06 -0.04 0.89 0.93 1ib7A4 GLU 37 H -0.02 0.25 0.05 -0.55 8.60 8.34 1ib7A4 GLU 37 HA -0.03 0.13 0.67 -0.75 4.29 4.31 1ib7A4 GLU 37 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 1ib7A4 GLU 37 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 1ib7A4 GLU 37 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1ib7A4 GLU 37 HG3 -0.00 0.01 -0.19 -0.04 2.34 2.12 1ib7A4 GLU 38 H -0.15 0.01 -0.45 -0.55 8.60 7.46 1ib7A4 GLU 38 HA -0.08 0.16 0.53 -0.75 4.29 4.14 1ib7A4 GLU 38 HB2 -0.05 0.03 0.09 -0.04 2.09 2.13 1ib7A4 GLU 38 HB3 -0.17 -0.00 -0.11 -0.04 1.99 1.67 1ib7A4 GLU 38 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1ib7A4 GLU 38 HG3 0.03 0.01 -0.03 -0.04 2.34 2.30 1ib7A4 HIS 39 H -0.37 0.13 -0.60 -0.55 8.41 7.02 1ib7A4 HIS 39 HA -0.71 0.02 0.31 -0.75 4.63 3.50 1ib7A4 HIS 39 HB2 -0.37 0.26 0.11 -0.04 3.26 3.22 1ib7A4 HIS 39 HB3 -0.15 -0.00 -0.16 -0.04 3.20 2.84 1ib7A4 HIS 39 HD2 0.34 0.03 0.05 -0.04 6.97 7.35 1ib7A4 HIS 39 HE1 0.15 0.04 -0.02 -0.04 7.75 7.88 1ib7A4 PRO 40 HA -0.12 0.17 0.46 -0.51 4.44 4.44 1ib7A4 PRO 40 HB2 -0.09 0.01 -0.01 -0.04 2.28 2.14 1ib7A4 PRO 40 HB3 -0.05 0.04 0.09 -0.04 2.02 2.07 1ib7A4 PRO 40 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 1ib7A4 PRO 40 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 1ib7A4 PRO 40 HD2 -0.09 -0.01 0.20 -0.04 3.68 3.74 1ib7A4 PRO 40 HD3 0.04 0.19 0.17 -0.04 3.65 4.02 1ib7A4 GLY 41 H -0.89 0.05 -0.14 -0.55 8.43 6.91 1ib7A4 GLY 41 HA2 -0.20 0.09 0.42 -0.51 4.01 3.81 1ib7A4 GLY 41 HA3 -0.41 -0.00 0.28 -0.51 4.01 3.36 1ib7A4 GLY 42 H -0.14 0.20 -0.09 -0.55 8.43 7.86 1ib7A4 GLY 42 HA2 -0.01 0.15 0.37 -0.51 4.01 4.01 1ib7A4 GLY 42 HA3 0.04 -0.04 0.29 -0.51 4.01 3.79 1ib7A4 GLU 43 H 0.03 0.17 0.14 -0.55 8.60 8.39 1ib7A4 GLU 43 HA 0.06 0.38 0.73 -0.75 4.29 4.71 1ib7A4 GLU 43 HB2 0.01 -0.00 0.03 -0.04 2.09 2.09 1ib7A4 GLU 43 HB3 0.00 0.14 0.11 -0.04 1.99 2.20 1ib7A4 GLU 43 HG2 0.01 -0.03 0.13 -0.04 2.34 2.40 1ib7A4 GLU 43 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.17 1ib7A4 GLU 44 H 0.04 0.07 0.03 -0.55 8.60 8.19 1ib7A4 GLU 44 HA 0.03 0.12 0.54 -0.75 4.29 4.23 1ib7A4 GLU 44 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 1ib7A4 GLU 44 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1ib7A4 GLU 44 HG2 0.02 0.06 -0.04 -0.04 2.34 2.34 1ib7A4 GLU 44 HG3 0.02 -0.11 0.03 -0.04 2.34 2.25 1ib7A4 VAL 45 H 0.06 0.09 -0.14 -0.55 8.24 7.70 1ib7A4 VAL 45 HA 0.06 0.05 0.20 -0.75 4.13 3.68 1ib7A4 VAL 45 HB 0.07 0.01 0.01 -0.04 2.12 2.18 1ib7A4 VAL 45 HG13 0.14 0.01 -0.19 -0.04 0.97 0.89 1ib7A4 VAL 45 HG23 0.14 0.02 -0.15 -0.04 0.95 0.92 1ib7A4 LEU 46 H 0.08 -0.03 -1.27 -0.55 8.37 6.60 1ib7A4 LEU 46 HA 0.04 0.12 0.46 -0.75 4.35 4.22 1ib7A4 LEU 46 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1ib7A4 LEU 46 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.54 1ib7A4 LEU 46 HG 0.12 -0.05 -0.09 -0.04 1.64 1.58 1ib7A4 LEU 46 HD13 0.01 -0.01 0.17 -0.04 0.93 1.06 1ib7A4 LEU 46 HD23 -0.31 -0.03 -0.10 -0.04 0.89 0.41 1ib7A4 ARG 47 H 0.04 0.46 0.13 -0.55 8.46 8.53 1ib7A4 ARG 47 HA 0.04 0.03 0.34 -0.75 4.34 3.99 1ib7A4 ARG 47 HB2 0.03 -0.12 0.19 -0.04 1.90 1.96 1ib7A4 ARG 47 HB3 0.02 0.01 -0.02 -0.04 1.80 1.78 1ib7A4 ARG 47 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 1ib7A4 ARG 47 HG3 0.03 0.25 0.09 -0.04 1.67 2.00 1ib7A4 ARG 47 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.11 1ib7A4 ARG 47 HD3 0.03 -0.02 -0.12 -0.04 3.22 3.06 1ib7A4 GLU 48 H 0.03 0.43 0.06 -0.55 8.60 8.57 1ib7A4 GLU 48 HA 0.02 -0.03 0.29 -0.75 4.29 3.81 1ib7A4 GLU 48 HB2 0.03 -0.15 -0.15 -0.04 2.09 1.78 1ib7A4 GLU 48 HB3 0.03 0.05 -0.23 -0.04 1.99 1.80 1ib7A4 GLU 48 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 1ib7A4 GLU 48 HG3 0.02 0.03 -0.14 -0.04 2.34 2.21 1ib7A4 GLN 49 H 0.03 0.30 -0.89 -0.55 8.47 7.37 1ib7A4 GLN 49 HA 0.02 0.10 0.86 -0.75 4.36 4.59 1ib7A4 GLN 49 HB2 0.02 -0.15 0.05 -0.04 2.15 2.04 1ib7A4 GLN 49 HB3 0.03 -0.04 -0.13 -0.04 2.02 1.84 1ib7A4 GLN 49 HG2 0.04 0.23 -0.05 -0.04 2.40 2.58 1ib7A4 GLN 49 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 1ib7A4 GLN 49 HE21 0.06 0.29 0.07 -0.04 6.97 7.35 1ib7A4 GLN 49 HE22 0.05 -0.11 0.01 -0.04 7.69 7.61 1ib7A4 ALA 50 H 0.03 0.67 0.01 -0.55 8.40 8.57 1ib7A4 ALA 50 HA 0.04 0.02 0.49 -0.75 4.34 4.13 1ib7A4 ALA 50 HB3 0.07 -0.00 0.16 -0.04 1.41 1.59 1ib7A4 GLY 51 H 0.07 0.13 0.16 -0.55 8.43 8.25 1ib7A4 GLY 51 HA2 0.14 -0.14 0.18 -0.51 4.01 3.68 1ib7A4 GLY 51 HA3 0.07 0.13 -0.07 -0.51 4.01 3.63 1ib7A4 GLY 52 H 0.04 -0.02 -0.90 -0.55 8.43 7.00 1ib7A4 GLY 52 HA2 0.02 -0.00 0.25 -0.51 4.01 3.77 1ib7A4 GLY 52 HA3 0.02 -0.04 0.22 -0.51 4.01 3.70 1ib7A4 ASP 53 H 0.00 0.17 0.09 -0.55 8.40 8.11 1ib7A4 ASP 53 HA -0.05 0.20 1.04 -0.75 4.63 5.07 1ib7A4 ASP 53 HB2 -0.04 0.08 0.01 -0.04 2.71 2.72 1ib7A4 ASP 53 HB3 -0.02 0.01 0.19 -0.04 2.70 2.84 1ib7A4 ALA 54 H -0.07 0.34 0.08 -0.55 8.40 8.20 1ib7A4 ALA 54 HA 0.02 0.13 0.92 -0.75 4.34 4.67 1ib7A4 ALA 54 HB3 0.02 0.11 0.04 -0.04 1.41 1.54 1ib7A4 THR 55 H -0.05 0.17 -0.16 -0.55 8.28 7.69 1ib7A4 THR 55 HA -0.02 0.13 0.50 -0.75 4.39 4.24 1ib7A4 THR 55 HB -0.04 0.01 0.17 -0.04 4.32 4.42 1ib7A4 THR 55 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1ib7A4 GLU 56 H 0.03 0.19 -0.02 -0.55 8.60 8.25 1ib7A4 GLU 56 HA 0.07 0.10 0.50 -0.75 4.29 4.20 1ib7A4 GLU 56 HB2 0.03 0.04 0.08 -0.04 2.09 2.21 1ib7A4 GLU 56 HB3 0.04 0.07 0.03 -0.04 1.99 2.08 1ib7A4 GLU 56 HG2 0.02 -0.10 0.06 -0.04 2.34 2.28 1ib7A4 GLU 56 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 1ib7A4 ASN 57 H 0.07 0.08 -0.29 -0.55 8.53 7.85 1ib7A4 ASN 57 HA 0.08 0.06 0.34 -0.75 4.76 4.49 1ib7A4 ASN 57 HB2 0.08 -0.07 0.10 -0.04 2.88 2.95 1ib7A4 ASN 57 HB3 0.11 0.09 -0.01 -0.04 2.79 2.94 1ib7A4 ASN 57 HD21 0.04 0.03 0.01 -0.04 7.03 7.06 1ib7A4 ASN 57 HD22 0.04 -0.10 0.03 -0.04 7.74 7.67 1ib7A4 PHE 58 H 0.21 0.11 -0.89 -0.55 8.34 7.22 1ib7A4 PHE 58 HA 0.25 0.13 0.76 -0.75 4.62 5.00 1ib7A4 PHE 58 HB2 -0.04 0.10 0.04 -0.04 3.15 3.21 1ib7A4 PHE 58 HB3 -0.04 0.11 0.25 -0.04 3.06 3.35 1ib7A4 PHE 58 HD2 -0.12 0.01 -0.05 -0.04 7.28 7.08 1ib7A4 PHE 58 HE2 -0.36 -0.01 -0.07 -0.04 7.38 6.91 1ib7A4 PHE 58 HZ -0.14 -0.04 -0.10 -0.04 7.32 7.01 1ib7A4 GLU 59 H 0.16 0.50 0.22 -0.55 8.60 8.93 1ib7A4 GLU 59 HA -0.07 0.05 0.64 -0.75 4.29 4.16 1ib7A4 GLU 59 HB2 0.08 -0.03 0.17 -0.04 2.09 2.26 1ib7A4 GLU 59 HB3 0.04 0.00 0.05 -0.04 1.99 2.04 1ib7A4 GLU 59 HG2 0.19 -0.02 -0.01 -0.04 2.34 2.45 1ib7A4 GLU 59 HG3 0.20 0.02 0.04 -0.04 2.34 2.56 1ib7A4 ASP 60 H 0.06 0.89 0.12 -0.55 8.40 8.92 1ib7A4 ASP 60 HA 0.02 0.02 0.36 -0.75 4.63 4.27 1ib7A4 ASP 60 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1ib7A4 ASP 60 HB3 0.04 -0.03 0.03 -0.04 2.70 2.71 1ib7A4 VAL 61 H 0.04 0.15 -0.55 -0.55 8.24 7.33 1ib7A4 VAL 61 HA -0.02 0.04 0.34 -0.75 4.13 3.74 1ib7A4 VAL 61 HB -0.08 -0.05 0.02 -0.04 2.12 1.97 1ib7A4 VAL 61 HG13 0.07 -0.01 0.02 -0.04 0.97 1.00 1ib7A4 VAL 61 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.68 1ib7A4 GLY 62 H -0.02 0.12 -0.95 -0.55 8.43 7.03 1ib7A4 GLY 62 HA2 -0.04 0.02 0.35 -0.51 4.01 3.84 1ib7A4 GLY 62 HA3 -0.04 0.01 0.32 -0.51 4.01 3.79 1ib7A4 HIS 63 H -0.06 0.12 0.09 -0.55 8.41 8.02 1ib7A4 HIS 63 HA -0.11 0.06 0.47 -0.75 4.63 4.29 1ib7A4 HIS 63 HB2 -0.47 -0.01 0.08 -0.04 3.26 2.83 1ib7A4 HIS 63 HB3 -0.11 -0.05 0.00 -0.04 3.20 3.00 1ib7A4 HIS 63 HD2 0.19 -0.07 0.00 -0.04 6.97 7.05 1ib7A4 HIS 63 HE1 0.06 0.01 0.09 -0.04 7.75 7.87 1ib7A4 SER 64 H -0.01 0.08 0.19 -0.55 8.46 8.17 1ib7A4 SER 64 HA 0.00 0.25 0.56 -0.75 4.49 4.54 1ib7A4 SER 64 HB2 0.01 -0.15 0.16 -0.04 3.95 3.93 1ib7A4 SER 64 HB3 -0.01 0.16 0.14 -0.04 3.93 4.18 1ib7A4 THR 65 H 0.01 0.22 0.17 -0.55 8.28 8.13 1ib7A4 THR 65 HA 0.03 0.11 0.40 -0.75 4.39 4.17 1ib7A4 THR 65 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 1ib7A4 THR 65 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1ib7A4 ASP 66 H 0.02 0.10 -0.18 -0.55 8.40 7.79 1ib7A4 ASP 66 HA 0.02 0.08 0.29 -0.75 4.63 4.26 1ib7A4 ASP 66 HB2 0.04 0.01 -0.04 -0.04 2.71 2.67 1ib7A4 ASP 66 HB3 0.03 0.07 0.03 -0.04 2.70 2.78 1ib7A4 ALA 67 H 0.06 0.27 -0.51 -0.55 8.40 7.68 1ib7A4 ALA 67 HA 0.03 0.03 0.45 -0.75 4.34 4.08 1ib7A4 ALA 67 HB3 0.23 0.02 0.03 -0.04 1.41 1.66 1ib7A4 ARG 68 H 0.07 0.29 -0.07 -0.55 8.46 8.20 1ib7A4 ARG 68 HA 0.09 -0.01 0.26 -0.75 4.34 3.93 1ib7A4 ARG 68 HB2 0.05 -0.05 0.15 -0.04 1.90 2.00 1ib7A4 ARG 68 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 1ib7A4 ARG 68 HG2 0.05 -0.01 0.02 -0.04 1.67 1.68 1ib7A4 ARG 68 HG3 0.05 -0.00 0.00 -0.04 1.67 1.67 1ib7A4 ARG 68 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1ib7A4 ARG 68 HD3 0.02 0.00 -0.07 -0.04 3.22 3.12 1ib7A4 GLU 69 H 0.02 0.37 -0.40 -0.55 8.60 8.04 1ib7A4 GLU 69 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1ib7A4 GLU 69 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1ib7A4 GLU 69 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 1ib7A4 GLU 69 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1ib7A4 GLU 69 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 1ib7A4 LEU 70 H -0.02 0.35 0.00 -0.55 8.37 8.15 1ib7A4 LEU 70 HA 0.09 0.01 0.38 -0.75 4.35 4.07 1ib7A4 LEU 70 HB2 -0.17 0.04 0.25 -0.04 1.64 1.72 1ib7A4 LEU 70 HB3 -0.43 -0.01 -0.00 -0.04 1.64 1.16 1ib7A4 LEU 70 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 1ib7A4 LEU 70 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1ib7A4 LEU 70 HD23 -0.25 -0.02 -0.03 -0.04 0.89 0.54 1ib7A4 SER 71 H -0.10 0.58 0.02 -0.55 8.46 8.41 1ib7A4 SER 71 HA -0.50 -0.02 0.20 -0.75 4.49 3.42 1ib7A4 SER 71 HB2 -0.01 0.07 -0.04 -0.04 3.95 3.93 1ib7A4 SER 71 HB3 -0.42 0.00 -0.12 -0.04 3.93 3.35 1ib7A4 LYS 72 H -0.09 0.49 -0.35 -0.55 8.42 7.92 1ib7A4 LYS 72 HA -0.11 -0.04 0.35 -0.75 4.32 3.77 1ib7A4 LYS 72 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.84 1ib7A4 LYS 72 HB3 -0.03 0.17 0.20 -0.04 1.79 2.09 1ib7A4 LYS 72 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.26 1ib7A4 LYS 72 HG3 -0.04 -0.03 -0.05 -0.04 1.46 1.30 1ib7A4 LYS 72 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1ib7A4 LYS 72 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1ib7A4 LYS 72 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1ib7A4 LYS 72 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1ib7A4 THR 73 H -0.05 0.67 0.05 -0.55 8.28 8.41 1ib7A4 THR 73 HA -0.10 -0.05 0.47 -0.75 4.39 3.96 1ib7A4 THR 73 HB -0.01 0.13 0.25 -0.04 4.32 4.65 1ib7A4 THR 73 HG23 -0.28 -0.04 -0.10 -0.04 1.22 0.75 1ib7A4 TYR 74 H -0.01 0.75 -0.43 -0.55 8.29 8.05 1ib7A4 TYR 74 HA -0.12 0.09 0.72 -0.75 4.56 4.49 1ib7A4 TYR 74 HB2 -0.32 0.05 -0.16 -0.04 3.06 2.60 1ib7A4 TYR 74 HB3 -0.20 -0.14 -0.08 -0.04 2.98 2.52 1ib7A4 TYR 74 HD2 -0.10 0.23 -0.02 -0.04 7.15 7.21 1ib7A4 TYR 74 HE2 -0.01 -0.14 -0.04 -0.04 6.85 6.62 1ib7A4 ILE 75 H -0.13 0.43 -0.44 -0.55 8.25 7.55 1ib7A4 ILE 75 HA -0.15 0.06 1.08 -0.75 4.18 4.41 1ib7A4 ILE 75 HB -0.20 0.15 0.07 -0.04 1.89 1.86 1ib7A4 ILE 75 HG12 -0.00 -0.13 -0.02 -0.04 1.49 1.30 1ib7A4 ILE 75 HG13 0.07 0.12 0.12 -0.04 1.21 1.48 1ib7A4 ILE 75 HG23 -0.06 -0.04 0.03 -0.04 0.93 0.82 1ib7A4 ILE 75 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.89 1ib7A4 ILE 76 H -0.14 0.09 0.29 -0.55 8.25 7.94 1ib7A4 ILE 76 HA -0.01 0.25 0.99 -0.75 4.18 4.65 1ib7A4 ILE 76 HB 0.06 -0.01 0.07 -0.04 1.89 1.97 1ib7A4 ILE 76 HG12 0.07 0.05 -0.25 -0.04 1.49 1.31 1ib7A4 ILE 76 HG13 -0.12 -0.04 -0.09 -0.04 1.21 0.92 1ib7A4 ILE 76 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.66 1ib7A4 ILE 76 HD13 -1.08 -0.00 0.01 -0.04 0.88 -0.23 1ib7A4 GLY 77 H -0.05 0.22 0.32 -0.55 8.43 8.39 1ib7A4 GLY 77 HA2 -0.08 0.04 0.44 -0.51 4.01 3.90 1ib7A4 GLY 77 HA3 -0.10 0.08 0.56 -0.51 4.01 4.03 1ib7A4 GLU 78 H -0.32 0.48 0.38 -0.55 8.60 8.60 1ib7A4 GLU 78 HA -0.03 -0.07 1.12 -0.75 4.29 4.56 1ib7A4 GLU 78 HB2 0.08 0.08 0.04 -0.04 2.09 2.25 1ib7A4 GLU 78 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1ib7A4 GLU 78 HG2 -0.08 -0.08 -0.02 -0.04 2.34 2.12 1ib7A4 GLU 78 HG3 0.15 -0.07 -0.27 -0.04 2.34 2.10 1ib7A4 LEU 79 H 0.09 0.12 0.05 -0.55 8.37 8.09 1ib7A4 LEU 79 HA 0.23 0.05 1.01 -0.75 4.35 4.88 1ib7A4 LEU 79 HB2 0.23 0.06 -0.07 -0.04 1.64 1.82 1ib7A4 LEU 79 HB3 0.19 -0.06 -0.05 -0.04 1.64 1.68 1ib7A4 LEU 79 HG 0.09 0.06 -0.07 -0.04 1.64 1.68 1ib7A4 LEU 79 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1ib7A4 LEU 79 HD23 0.13 -0.05 -0.45 -0.04 0.89 0.47 1ib7A4 HIS 80 H 0.26 1.05 0.26 -0.55 8.41 9.44 1ib7A4 HIS 80 HA -0.02 0.13 0.37 -0.75 4.63 4.36 1ib7A4 HIS 80 HB2 0.08 0.13 0.02 -0.04 3.26 3.45 1ib7A4 HIS 80 HB3 0.03 -0.20 0.15 -0.04 3.20 3.14 1ib7A4 HIS 80 HD2 -0.29 0.06 0.03 -0.04 6.97 6.73 1ib7A4 HIS 80 HE1 -0.03 0.06 -0.01 -0.04 7.75 7.73 1ib7A4 PRO 81 HA 0.09 0.08 0.55 -0.51 4.44 4.65 1ib7A4 PRO 81 HB2 -0.16 0.04 0.08 -0.04 2.28 2.20 1ib7A4 PRO 81 HB3 -0.10 0.07 0.15 -0.04 2.02 2.10 1ib7A4 PRO 81 HG2 -0.21 0.04 0.05 -0.04 2.03 1.86 1ib7A4 PRO 81 HG3 -0.09 0.11 0.08 -0.04 2.03 2.09 1ib7A4 PRO 81 HD2 -0.22 0.03 0.20 -0.04 3.68 3.66 1ib7A4 PRO 81 HD3 0.02 0.24 0.16 -0.04 3.65 4.03 1ib7A4 ASP 82 H -0.40 0.05 -0.38 -0.55 8.40 7.12 1ib7A4 ASP 82 HA -0.17 0.20 0.53 -0.75 4.63 4.44 1ib7A4 ASP 82 HB2 -0.70 -0.00 0.07 -0.04 2.71 2.03 1ib7A4 ASP 82 HB3 -0.45 0.00 -0.05 -0.04 2.70 2.16 1ib7A4 ASP 83 H -0.07 0.15 -0.18 -0.55 8.40 7.74 1ib7A4 ASP 83 HA -0.01 0.26 0.77 -0.75 4.63 4.90 1ib7A4 ASP 83 HB2 0.09 -0.01 0.07 -0.04 2.71 2.83 1ib7A4 ASP 83 HB3 0.05 0.06 0.04 -0.04 2.70 2.82 1ib7A4 ARG 84 H 0.02 0.12 -0.23 -0.55 8.46 7.82 1ib7A4 ARG 84 HA 0.05 0.08 0.31 -0.75 4.34 4.03 1ib7A4 ARG 84 HB2 0.13 0.08 0.02 -0.04 1.90 2.09 1ib7A4 ARG 84 HB3 0.15 0.07 0.10 -0.04 1.80 2.08 1ib7A4 ARG 84 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1ib7A4 ARG 84 HG3 0.04 0.03 -0.23 -0.04 1.67 1.48 1ib7A4 ARG 84 HD2 0.00 0.04 0.05 -0.04 3.22 3.28 1ib7A4 ARG 84 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.04 1ib7A4 SER 85 H 0.02 0.20 -0.47 -0.55 8.46 7.66 1ib7A4 SER 85 HA 0.03 0.11 0.55 -0.75 4.49 4.43 1ib7A4 SER 85 HB2 0.02 0.06 0.06 -0.04 3.95 4.04 1ib7A4 SER 85 HB3 -0.00 0.08 -0.06 -0.04 3.93 3.91 1ib7A4 LYS 86 H 0.01 0.10 -0.67 -0.55 8.42 7.30 1ib7A4 LYS 86 HA 0.01 0.16 0.64 -0.75 4.32 4.37 1ib7A4 LYS 86 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 1ib7A4 LYS 86 HB3 0.01 -0.01 0.18 -0.04 1.79 1.92 1ib7A4 LYS 86 HG2 0.01 -0.02 0.13 -0.04 1.46 1.54 1ib7A4 LYS 86 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1ib7A4 LYS 86 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1ib7A4 LYS 86 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1ib7A4 LYS 86 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1ib7A4 LYS 86 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1ib7A4 ILE 87 H 0.01 0.17 -0.88 -0.55 8.25 7.01 1ib7A4 ILE 87 HA 0.02 0.11 0.55 -0.75 4.18 4.10 1ib7A4 ILE 87 HB 0.01 0.26 0.06 -0.04 1.89 2.19 1ib7A4 ILE 87 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1ib7A4 ILE 87 HG13 0.01 -0.02 0.02 -0.04 1.21 1.17 1ib7A4 ILE 87 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 1ib7A4 ILE 87 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1ib7A4 ALA 88 H 0.01 0.16 -0.12 -0.55 8.40 7.90 1ib7A4 ALA 88 HA 0.01 0.14 0.32 -0.75 4.34 4.06 1ib7A4 ALA 88 HB3 0.01 0.02 0.06 -0.04 1.41 1.45