============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 7 0.900 36.657 50.736 60.500 -99.200 -91.000 PHE 35 1.000 47.217 42.989 75.667 -99.200 -91.000 TYR 39 0.840 41.923 44.825 77.482 -99.200 -91.000 HIS 54 0.900 50.889 46.767 57.570 -99.200 -91.000 PHE 118 1.000 53.481 31.961 74.349 -99.200 -91.000 HIS 132 0.900 39.172 37.209 63.200 -99.200 -91.000 HIS 136 0.900 42.789 40.529 61.054 -99.200 -91.000 PHE 142 1.000 34.393 37.999 59.353 -99.200 -91.000 TYR 145 0.840 38.799 31.643 55.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bs7A1 SER 1 HA 0.02 -0.08 0.16 -0.75 4.49 3.84 1bs7A1 SER 1 HB2 0.01 -0.04 -0.09 -0.04 3.95 3.79 1bs7A1 SER 1 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 1bs7A1 VAL 2 H 0.02 0.08 0.05 -0.55 8.24 7.84 1bs7A1 VAL 2 HA 0.02 0.11 0.77 -0.75 4.13 4.28 1bs7A1 VAL 2 HB 0.02 -0.05 0.11 -0.04 2.12 2.16 1bs7A1 VAL 2 HG13 0.02 0.04 -0.04 -0.04 0.97 0.95 1bs7A1 VAL 2 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1bs7A1 LEU 3 H -0.00 0.15 0.07 -0.55 8.37 8.05 1bs7A1 LEU 3 HA -0.01 0.11 0.68 -0.75 4.35 4.38 1bs7A1 LEU 3 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1bs7A1 LEU 3 HB3 -0.03 0.05 0.08 -0.04 1.64 1.70 1bs7A1 LEU 3 HG -0.01 0.08 -0.17 -0.04 1.64 1.50 1bs7A1 LEU 3 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1bs7A1 LEU 3 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1bs7A1 GLN 4 H -0.02 0.12 0.10 -0.55 8.47 8.13 1bs7A1 GLN 4 HA -0.01 0.13 0.66 -0.75 4.36 4.38 1bs7A1 GLN 4 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1bs7A1 GLN 4 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.98 1bs7A1 GLN 4 HG2 -0.07 0.13 -0.16 -0.04 2.40 2.26 1bs7A1 GLN 4 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.30 1bs7A1 GLN 4 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.82 1bs7A1 GLN 4 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.59 1bs7A1 VAL 5 H -0.00 0.16 0.13 -0.55 8.24 7.98 1bs7A1 VAL 5 HA -0.02 0.24 0.77 -0.75 4.13 4.37 1bs7A1 VAL 5 HB 0.11 0.00 0.11 -0.04 2.12 2.30 1bs7A1 VAL 5 HG13 0.07 0.04 -0.17 -0.04 0.97 0.87 1bs7A1 VAL 5 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 1bs7A1 LEU 6 H -0.01 0.57 0.32 -0.55 8.37 8.70 1bs7A1 LEU 6 HA -0.10 0.02 0.52 -0.75 4.35 4.04 1bs7A1 LEU 6 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 1bs7A1 LEU 6 HB3 0.00 -0.05 0.12 -0.04 1.64 1.66 1bs7A1 LEU 6 HG -0.02 0.23 0.06 -0.04 1.64 1.87 1bs7A1 LEU 6 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 1bs7A1 LEU 6 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.72 1bs7A1 HIS 7 H -0.03 0.12 0.24 -0.55 8.41 8.19 1bs7A1 HIS 7 HA -0.00 0.23 0.95 -0.75 4.63 5.06 1bs7A1 HIS 7 HB2 -0.00 -0.06 0.09 -0.04 3.26 3.25 1bs7A1 HIS 7 HB3 -0.00 0.09 0.21 -0.04 3.20 3.45 1bs7A1 HIS 7 HD2 -0.00 0.23 -0.60 -0.04 6.97 6.55 1bs7A1 HIS 7 HE1 0.01 -0.05 0.02 -0.04 7.75 7.68 1bs7A1 ILE 8 H 0.05 0.45 0.24 -0.55 8.25 8.44 1bs7A1 ILE 8 HA 0.02 0.00 0.59 -0.75 4.18 4.04 1bs7A1 ILE 8 HB -0.02 -0.00 0.08 -0.04 1.89 1.90 1bs7A1 ILE 8 HG12 -0.04 0.08 0.17 -0.04 1.49 1.67 1bs7A1 ILE 8 HG13 -0.00 0.03 0.03 -0.04 1.21 1.22 1bs7A1 ILE 8 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.82 1bs7A1 ILE 8 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 1bs7A1 PRO 9 HA -0.00 0.03 0.29 -0.51 4.44 4.25 1bs7A1 PRO 9 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1bs7A1 PRO 9 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1bs7A1 PRO 9 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1bs7A1 PRO 9 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1bs7A1 PRO 9 HD2 0.02 0.11 0.38 -0.04 3.68 4.15 1bs7A1 PRO 9 HD3 0.01 0.12 -0.08 -0.04 3.65 3.66 1bs7A1 ASP 10 H 0.02 0.57 0.22 -0.55 8.40 8.66 1bs7A1 ASP 10 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 1bs7A1 ASP 10 HB2 0.00 0.18 0.22 -0.04 2.71 3.08 1bs7A1 ASP 10 HB3 0.02 -0.04 0.11 -0.04 2.70 2.75 1bs7A1 GLU 11 H -0.00 0.14 0.22 -0.55 8.60 8.41 1bs7A1 GLU 11 HA -0.01 0.16 -0.02 -0.75 4.29 3.67 1bs7A1 GLU 11 HB2 -0.02 0.02 0.15 -0.04 2.09 2.21 1bs7A1 GLU 11 HB3 -0.01 0.09 0.13 -0.04 1.99 2.16 1bs7A1 GLU 11 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 1bs7A1 GLU 11 HG3 -0.02 0.01 -0.15 -0.04 2.34 2.14 1bs7A1 ARG 12 H 0.01 0.08 -0.36 -0.55 8.46 7.64 1bs7A1 ARG 12 HA -0.04 0.12 0.59 -0.75 4.34 4.26 1bs7A1 ARG 12 HB2 0.06 0.01 0.02 -0.04 1.90 1.95 1bs7A1 ARG 12 HB3 0.16 0.05 0.02 -0.04 1.80 2.00 1bs7A1 ARG 12 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 1bs7A1 ARG 12 HG3 0.00 -0.08 -0.01 -0.04 1.67 1.54 1bs7A1 ARG 12 HD2 0.10 0.04 -0.00 -0.04 3.22 3.32 1bs7A1 ARG 12 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1bs7A1 LEU 13 H 0.04 0.35 -0.10 -0.55 8.37 8.11 1bs7A1 LEU 13 HA 0.08 0.06 0.31 -0.75 4.35 4.04 1bs7A1 LEU 13 HB2 0.03 0.36 0.04 -0.04 1.64 2.03 1bs7A1 LEU 13 HB3 0.04 -0.01 -0.17 -0.04 1.64 1.45 1bs7A1 LEU 13 HG 0.06 -0.08 -0.12 -0.04 1.64 1.47 1bs7A1 LEU 13 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1bs7A1 LEU 13 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.56 1bs7A1 ARG 14 H 0.01 0.17 -0.92 -0.55 8.46 7.18 1bs7A1 ARG 14 HA 0.00 0.27 0.81 -0.75 4.34 4.67 1bs7A1 ARG 14 HB2 -0.02 0.03 0.04 -0.04 1.90 1.91 1bs7A1 ARG 14 HB3 -0.02 0.01 0.13 -0.04 1.80 1.88 1bs7A1 ARG 14 HG2 -0.01 -0.12 -0.20 -0.04 1.67 1.30 1bs7A1 ARG 14 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1bs7A1 ARG 14 HD2 -0.02 -0.05 -0.30 -0.04 3.22 2.81 1bs7A1 ARG 14 HD3 -0.03 -0.07 -0.11 -0.04 3.22 2.97 1bs7A1 LYS 15 H 0.02 0.43 -0.25 -0.55 8.42 8.06 1bs7A1 LYS 15 HA -0.05 0.04 0.51 -0.75 4.32 4.06 1bs7A1 LYS 15 HB2 -0.20 0.17 0.10 -0.04 1.87 1.90 1bs7A1 LYS 15 HB3 -0.24 -0.01 -0.12 -0.04 1.79 1.37 1bs7A1 LYS 15 HG2 -0.18 -0.03 0.02 -0.04 1.46 1.22 1bs7A1 LYS 15 HG3 -0.13 0.01 0.01 -0.04 1.46 1.31 1bs7A1 LYS 15 HD2 -0.21 -0.10 0.08 -0.04 1.69 1.41 1bs7A1 LYS 15 HD3 -0.93 0.03 0.04 -0.04 1.68 0.78 1bs7A1 LYS 15 HE2 -0.18 -0.01 -0.00 -0.04 2.99 2.75 1bs7A1 LYS 15 HE3 -0.26 -0.04 -0.00 -0.04 2.99 2.65 1bs7A1 VAL 16 H -0.02 0.09 0.10 -0.55 8.24 7.86 1bs7A1 VAL 16 HA 0.03 0.14 0.51 -0.75 4.13 4.06 1bs7A1 VAL 16 HB -0.00 -0.09 0.16 -0.04 2.12 2.14 1bs7A1 VAL 16 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 1bs7A1 VAL 16 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 1bs7A1 ALA 17 H 0.06 0.51 0.21 -0.55 8.40 8.63 1bs7A1 ALA 17 HA 0.10 0.10 0.20 -0.75 4.34 3.99 1bs7A1 ALA 17 HB3 0.05 -0.07 -0.22 -0.04 1.41 1.13 1bs7A1 LYS 18 H 0.05 0.52 0.37 -0.55 8.42 8.80 1bs7A1 LYS 18 HA 0.02 0.21 0.82 -0.75 4.32 4.60 1bs7A1 LYS 18 HB2 0.02 -0.05 0.15 -0.04 1.87 1.95 1bs7A1 LYS 18 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1bs7A1 LYS 18 HG2 0.01 0.07 -0.01 -0.04 1.46 1.48 1bs7A1 LYS 18 HG3 0.03 0.06 0.09 -0.04 1.46 1.60 1bs7A1 LYS 18 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1bs7A1 LYS 18 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1bs7A1 LYS 18 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1bs7A1 LYS 18 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1bs7A1 PRO 19 HA 0.01 -0.03 0.53 -0.51 4.44 4.44 1bs7A1 PRO 19 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 1bs7A1 PRO 19 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1bs7A1 PRO 19 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1bs7A1 PRO 19 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 1bs7A1 PRO 19 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1bs7A1 PRO 19 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 1bs7A1 VAL 20 H 0.01 0.11 0.16 -0.55 8.24 7.97 1bs7A1 VAL 20 HA 0.01 0.06 0.67 -0.75 4.13 4.11 1bs7A1 VAL 20 HB 0.01 0.03 0.07 -0.04 2.12 2.19 1bs7A1 VAL 20 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1bs7A1 VAL 20 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 1bs7A1 GLU 21 H 0.01 0.12 0.12 -0.55 8.60 8.31 1bs7A1 GLU 21 HA 0.01 0.13 0.40 -0.75 4.29 4.07 1bs7A1 GLU 21 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1bs7A1 GLU 21 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 1bs7A1 GLU 21 HG2 0.01 -0.01 -0.27 -0.04 2.34 2.03 1bs7A1 GLU 21 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1bs7A1 GLU 22 H 0.01 0.09 -0.10 -0.55 8.60 8.05 1bs7A1 GLU 22 HA 0.01 0.18 0.63 -0.75 4.29 4.36 1bs7A1 GLU 22 HB2 0.01 0.16 -0.20 -0.04 2.09 2.02 1bs7A1 GLU 22 HB3 0.01 -0.09 -0.11 -0.04 1.99 1.76 1bs7A1 GLU 22 HG2 0.01 -0.11 -0.61 -0.04 2.34 1.59 1bs7A1 GLU 22 HG3 0.01 0.08 -0.15 -0.04 2.34 2.24 1bs7A1 VAL 23 H 0.02 0.26 -0.00 -0.55 8.24 7.96 1bs7A1 VAL 23 HA 0.02 0.02 0.52 -0.75 4.13 3.93 1bs7A1 VAL 23 HB 0.03 0.03 0.10 -0.04 2.12 2.24 1bs7A1 VAL 23 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.83 1bs7A1 VAL 23 HG23 0.03 0.00 -0.06 -0.04 0.95 0.89 1bs7A1 ASN 24 H 0.01 0.18 0.24 -0.55 8.53 8.43 1bs7A1 ASN 24 HA 0.01 0.32 0.84 -0.75 4.76 5.18 1bs7A1 ASN 24 HB2 0.01 -0.13 0.21 -0.04 2.88 2.93 1bs7A1 ASN 24 HB3 0.01 0.12 -0.03 -0.04 2.79 2.85 1bs7A1 ASN 24 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1bs7A1 ASN 24 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 1bs7A1 ALA 25 H 0.01 0.22 0.15 -0.55 8.40 8.24 1bs7A1 ALA 25 HA 0.02 0.13 0.34 -0.75 4.34 4.07 1bs7A1 ALA 25 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1bs7A1 GLU 26 H 0.01 0.08 -0.11 -0.55 8.60 8.03 1bs7A1 GLU 26 HA 0.01 0.17 0.65 -0.75 4.29 4.36 1bs7A1 GLU 26 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 1bs7A1 GLU 26 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 1bs7A1 GLU 26 HG2 0.00 -0.00 -0.38 -0.04 2.34 1.92 1bs7A1 GLU 26 HG3 0.00 0.04 -0.00 -0.04 2.34 2.35 1bs7A1 ILE 27 H 0.01 0.06 -0.23 -0.55 8.25 7.54 1bs7A1 ILE 27 HA 0.00 0.06 0.26 -0.75 4.18 3.75 1bs7A1 ILE 27 HB 0.02 0.20 0.26 -0.04 1.89 2.33 1bs7A1 ILE 27 HG12 0.01 -0.10 0.13 -0.04 1.49 1.49 1bs7A1 ILE 27 HG13 0.01 0.15 0.12 -0.04 1.21 1.46 1bs7A1 ILE 27 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1bs7A1 ILE 27 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 1bs7A1 GLN 28 H 0.02 0.23 -0.27 -0.55 8.47 7.90 1bs7A1 GLN 28 HA 0.03 0.03 0.24 -0.75 4.36 3.92 1bs7A1 GLN 28 HB2 0.02 -0.00 0.05 -0.04 2.15 2.18 1bs7A1 GLN 28 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 1bs7A1 GLN 28 HG2 0.04 0.02 0.02 -0.04 2.40 2.44 1bs7A1 GLN 28 HG3 0.03 0.06 -0.04 -0.04 2.39 2.39 1bs7A1 GLN 28 HE21 0.02 -0.07 -0.09 -0.04 6.97 6.80 1bs7A1 GLN 28 HE22 0.03 0.34 -0.08 -0.04 7.69 7.94 1bs7A1 ARG 29 H 0.02 0.38 -0.25 -0.55 8.46 8.05 1bs7A1 ARG 29 HA 0.03 0.11 0.96 -0.75 4.34 4.70 1bs7A1 ARG 29 HB2 0.01 0.02 0.02 -0.04 1.90 1.91 1bs7A1 ARG 29 HB3 0.02 -0.00 0.12 -0.04 1.80 1.90 1bs7A1 ARG 29 HG2 0.01 0.22 0.30 -0.04 1.67 2.16 1bs7A1 ARG 29 HG3 0.01 -0.06 0.12 -0.04 1.67 1.69 1bs7A1 ARG 29 HD2 0.02 -0.03 0.03 -0.04 3.22 3.19 1bs7A1 ARG 29 HD3 0.01 0.02 0.07 -0.04 3.22 3.28 1bs7A1 ILE 30 H 0.01 0.43 -0.13 -0.55 8.25 8.01 1bs7A1 ILE 30 HA -0.01 0.08 0.51 -0.75 4.18 4.01 1bs7A1 ILE 30 HB -0.01 0.20 0.19 -0.04 1.89 2.23 1bs7A1 ILE 30 HG12 -0.02 0.02 0.01 -0.04 1.49 1.46 1bs7A1 ILE 30 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 1bs7A1 ILE 30 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1bs7A1 ILE 30 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.72 1bs7A1 VAL 31 H 0.01 0.45 -0.12 -0.55 8.24 8.03 1bs7A1 VAL 31 HA -0.08 -0.01 0.20 -0.75 4.13 3.48 1bs7A1 VAL 31 HB 0.06 0.15 0.13 -0.04 2.12 2.41 1bs7A1 VAL 31 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.93 1bs7A1 VAL 31 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 1bs7A1 ASP 32 H 0.06 0.29 -0.36 -0.55 8.40 7.85 1bs7A1 ASP 32 HA 0.23 -0.02 0.26 -0.75 4.63 4.34 1bs7A1 ASP 32 HB2 0.06 0.05 0.21 -0.04 2.71 2.99 1bs7A1 ASP 32 HB3 0.08 0.01 0.05 -0.04 2.70 2.79 1bs7A1 ASP 33 H 0.03 0.53 -0.13 -0.55 8.40 8.29 1bs7A1 ASP 33 HA 0.05 0.21 0.64 -0.75 4.63 4.77 1bs7A1 ASP 33 HB2 -0.00 0.01 0.11 -0.04 2.71 2.78 1bs7A1 ASP 33 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1bs7A1 MET 34 H -0.04 0.64 -0.10 -0.55 8.47 8.43 1bs7A1 MET 34 HA -0.08 0.01 0.48 -0.75 4.52 4.18 1bs7A1 MET 34 HB2 -0.18 0.13 0.09 -0.04 2.15 2.15 1bs7A1 MET 34 HB3 -0.24 -0.10 -0.08 -0.04 2.03 1.57 1bs7A1 MET 34 HG2 -0.10 -0.04 -0.06 -0.04 2.63 2.39 1bs7A1 MET 34 HG3 -0.08 0.22 -0.03 -0.04 2.56 2.62 1bs7A1 MET 34 HE3 -0.15 0.00 -0.33 -0.04 2.10 1.58 1bs7A1 PHE 35 H -0.02 0.58 -0.15 -0.55 8.34 8.20 1bs7A1 PHE 35 HA -0.22 -0.03 0.40 -0.75 4.62 4.02 1bs7A1 PHE 35 HB2 0.03 0.17 0.13 -0.04 3.15 3.44 1bs7A1 PHE 35 HB3 0.13 0.00 -0.08 -0.04 3.06 3.07 1bs7A1 PHE 35 HD2 -0.21 0.03 -0.09 -0.04 7.28 6.97 1bs7A1 PHE 35 HE2 -0.04 -0.01 -0.15 -0.04 7.38 7.13 1bs7A1 PHE 35 HZ -0.01 -0.01 -0.24 -0.04 7.32 7.02 1bs7A1 GLU 36 H 0.19 0.55 -0.07 -0.55 8.60 8.73 1bs7A1 GLU 36 HA 0.23 -0.03 0.41 -0.75 4.29 4.15 1bs7A1 GLU 36 HB2 0.11 0.23 0.25 -0.04 2.09 2.63 1bs7A1 GLU 36 HB3 0.07 0.18 -0.03 -0.04 1.99 2.17 1bs7A1 GLU 36 HG2 0.08 -0.07 -0.06 -0.04 2.34 2.24 1bs7A1 GLU 36 HG3 0.10 -0.08 0.03 -0.04 2.34 2.35 1bs7A1 THR 37 H 0.04 0.74 -0.25 -0.55 8.28 8.25 1bs7A1 THR 37 HA 0.03 0.00 0.44 -0.75 4.39 4.12 1bs7A1 THR 37 HB -0.03 0.06 0.15 -0.04 4.32 4.46 1bs7A1 THR 37 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1bs7A1 MET 38 H -0.05 0.51 -0.20 -0.55 8.47 8.18 1bs7A1 MET 38 HA -0.05 -0.03 0.31 -0.75 4.52 3.99 1bs7A1 MET 38 HB2 -0.18 0.16 0.04 -0.04 2.15 2.13 1bs7A1 MET 38 HB3 -0.31 0.05 0.14 -0.04 2.03 1.87 1bs7A1 MET 38 HG2 -0.13 0.04 -0.35 -0.04 2.63 2.15 1bs7A1 MET 38 HG3 -0.12 -0.03 -0.41 -0.04 2.56 1.95 1bs7A1 MET 38 HE3 -0.64 0.04 -0.14 -0.04 2.10 1.32 1bs7A1 TYR 39 H -0.05 0.74 -0.02 -0.55 8.29 8.41 1bs7A1 TYR 39 HA 0.04 0.01 0.26 -0.75 4.56 4.13 1bs7A1 TYR 39 HB2 0.06 0.11 0.12 -0.04 3.06 3.30 1bs7A1 TYR 39 HB3 0.03 -0.03 0.03 -0.04 2.98 2.97 1bs7A1 TYR 39 HD2 0.07 0.04 -0.12 -0.04 7.15 7.10 1bs7A1 TYR 39 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 1bs7A1 ALA 40 H 0.13 0.45 -0.34 -0.55 8.40 8.09 1bs7A1 ALA 40 HA 0.08 -0.02 0.38 -0.75 4.34 4.02 1bs7A1 ALA 40 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 1bs7A1 GLU 41 H 0.05 0.64 -0.01 -0.55 8.60 8.74 1bs7A1 GLU 41 HA 0.04 0.06 0.53 -0.75 4.29 4.16 1bs7A1 GLU 41 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1bs7A1 GLU 41 HB3 0.03 -0.08 0.13 -0.04 1.99 2.03 1bs7A1 GLU 41 HG2 0.03 0.23 0.13 -0.04 2.34 2.70 1bs7A1 GLU 41 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 1bs7A1 GLU 42 H 0.07 0.28 -0.63 -0.55 8.60 7.77 1bs7A1 GLU 42 HA 0.09 0.05 0.27 -0.75 4.29 3.95 1bs7A1 GLU 42 HB2 0.04 0.15 0.07 -0.04 2.09 2.30 1bs7A1 GLU 42 HB3 0.04 -0.12 0.19 -0.04 1.99 2.06 1bs7A1 GLU 42 HG2 0.06 0.06 0.04 -0.04 2.34 2.47 1bs7A1 GLU 42 HG3 0.05 0.13 -0.19 -0.04 2.34 2.29 1bs7A1 GLY 43 H 0.02 0.39 -0.05 -0.55 8.43 8.23 1bs7A1 GLY 43 HA2 0.00 0.14 0.75 -0.51 4.01 4.39 1bs7A1 GLY 43 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.78 1bs7A1 ILE 44 H -0.03 0.07 0.15 -0.55 8.25 7.90 1bs7A1 ILE 44 HA -0.00 0.33 0.76 -0.75 4.18 4.52 1bs7A1 ILE 44 HB 0.00 -0.11 0.03 -0.04 1.89 1.77 1bs7A1 ILE 44 HG12 -0.04 -0.00 0.06 -0.04 1.49 1.47 1bs7A1 ILE 44 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.00 1bs7A1 ILE 44 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 1bs7A1 ILE 44 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.77 1bs7A1 GLY 45 H -0.05 0.17 0.15 -0.55 8.43 8.16 1bs7A1 GLY 45 HA2 -0.05 0.30 0.92 -0.51 4.01 4.67 1bs7A1 GLY 45 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.72 1bs7A1 LEU 46 H -0.09 0.75 0.31 -0.55 8.37 8.79 1bs7A1 LEU 46 HA -0.07 0.04 0.46 -0.75 4.35 4.03 1bs7A1 LEU 46 HB2 -0.11 0.03 -0.14 -0.04 1.64 1.37 1bs7A1 LEU 46 HB3 -0.16 -0.06 0.05 -0.04 1.64 1.43 1bs7A1 LEU 46 HG -0.11 0.07 -0.05 -0.04 1.64 1.50 1bs7A1 LEU 46 HD13 -0.06 -0.00 0.04 -0.04 0.93 0.86 1bs7A1 LEU 46 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1bs7A1 ALA 47 H -0.15 0.15 0.16 -0.55 8.40 8.02 1bs7A1 ALA 47 HA -0.05 0.27 1.05 -0.75 4.34 4.86 1bs7A1 ALA 47 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 1bs7A1 ALA 48 H -0.07 0.76 0.35 -0.55 8.40 8.90 1bs7A1 ALA 48 HA -0.11 -0.01 0.37 -0.75 4.34 3.84 1bs7A1 ALA 48 HB3 -0.08 0.02 0.27 -0.04 1.41 1.57 1bs7A1 THR 49 H -0.08 0.08 -0.24 -0.55 8.28 7.49 1bs7A1 THR 49 HA -0.42 0.04 -0.10 -0.75 4.39 3.17 1bs7A1 THR 49 HB 0.11 0.04 -0.04 -0.04 4.32 4.39 1bs7A1 THR 49 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1bs7A1 GLN 50 H -0.16 0.41 -0.44 -0.55 8.47 7.73 1bs7A1 GLN 50 HA -0.09 0.07 0.36 -0.75 4.36 3.95 1bs7A1 GLN 50 HB2 -0.18 0.22 0.13 -0.04 2.15 2.28 1bs7A1 GLN 50 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.88 1bs7A1 GLN 50 HG2 -0.22 0.04 0.03 -0.04 2.40 2.21 1bs7A1 GLN 50 HG3 -0.57 -0.02 0.03 -0.04 2.39 1.79 1bs7A1 GLN 50 HE21 -0.00 -0.13 0.09 -0.04 6.97 6.89 1bs7A1 GLN 50 HE22 -0.04 0.08 0.02 -0.04 7.69 7.70 1bs7A1 VAL 51 H -0.13 0.51 -0.09 -0.55 8.24 7.98 1bs7A1 VAL 51 HA -0.06 0.35 0.91 -0.75 4.13 4.58 1bs7A1 VAL 51 HB -0.06 -0.04 0.14 -0.04 2.12 2.12 1bs7A1 VAL 51 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 1bs7A1 VAL 51 HG23 -0.09 -0.02 0.03 -0.04 0.95 0.82 1bs7A1 ASP 52 H -0.15 0.34 -0.44 -0.55 8.40 7.61 1bs7A1 ASP 52 HA -0.20 0.07 0.20 -0.75 4.63 3.94 1bs7A1 ASP 52 HB2 -0.02 -0.00 -0.28 -0.04 2.71 2.36 1bs7A1 ASP 52 HB3 -0.02 0.08 0.12 -0.04 2.70 2.83 1bs7A1 ILE 53 H -0.27 0.39 -0.51 -0.55 8.25 7.31 1bs7A1 ILE 53 HA -0.11 0.15 0.80 -0.75 4.18 4.26 1bs7A1 ILE 53 HB -0.12 -0.03 0.09 -0.04 1.89 1.80 1bs7A1 ILE 53 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 1bs7A1 ILE 53 HG13 -0.07 0.17 -0.40 -0.04 1.21 0.86 1bs7A1 ILE 53 HG23 -0.05 -0.05 -0.09 -0.04 0.93 0.70 1bs7A1 ILE 53 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 1bs7A1 HIS 54 H 0.01 0.23 -0.08 -0.55 8.41 8.02 1bs7A1 HIS 54 HA -0.01 0.16 0.48 -0.75 4.63 4.50 1bs7A1 HIS 54 HB2 -0.01 -0.00 0.10 -0.04 3.26 3.32 1bs7A1 HIS 54 HB3 -0.00 0.07 -0.05 -0.04 3.20 3.18 1bs7A1 HIS 54 HD2 -0.01 0.06 -0.14 -0.04 6.97 6.83 1bs7A1 HIS 54 HE1 -0.01 0.18 -0.08 -0.04 7.75 7.80 1bs7A1 GLN 55 H -0.04 0.34 -0.40 -0.55 8.47 7.83 1bs7A1 GLN 55 HA 0.02 0.26 0.89 -0.75 4.36 4.78 1bs7A1 GLN 55 HB2 -0.01 -0.07 -0.09 -0.04 2.15 1.94 1bs7A1 GLN 55 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 1bs7A1 GLN 55 HG2 0.02 0.14 -0.12 -0.04 2.40 2.40 1bs7A1 GLN 55 HG3 0.02 -0.13 -0.47 -0.04 2.39 1.77 1bs7A1 GLN 55 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1bs7A1 GLN 55 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.53 1bs7A1 ARG 56 H 0.01 0.64 0.10 -0.55 8.46 8.66 1bs7A1 ARG 56 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1bs7A1 ARG 56 HB2 0.01 -0.14 0.23 -0.04 1.90 1.96 1bs7A1 ARG 56 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 1bs7A1 ARG 56 HG2 0.02 0.06 -0.09 -0.04 1.67 1.62 1bs7A1 ARG 56 HG3 0.02 0.05 -0.42 -0.04 1.67 1.28 1bs7A1 ARG 56 HD2 0.01 0.14 -0.14 -0.04 3.22 3.20 1bs7A1 ARG 56 HD3 0.01 -0.13 -0.09 -0.04 3.22 2.97 1bs7A1 ILE 57 H -0.02 0.55 0.54 -0.55 8.25 8.77 1bs7A1 ILE 57 HA -0.01 0.25 1.10 -0.75 4.18 4.78 1bs7A1 ILE 57 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 1bs7A1 ILE 57 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 1bs7A1 ILE 57 HG13 -0.01 -0.09 -0.61 -0.04 1.21 0.46 1bs7A1 ILE 57 HG23 -0.05 -0.00 -0.20 -0.04 0.93 0.63 1bs7A1 ILE 57 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1bs7A1 ILE 58 H -0.02 0.64 0.35 -0.55 8.25 8.68 1bs7A1 ILE 58 HA -0.05 0.21 1.09 -0.75 4.18 4.67 1bs7A1 ILE 58 HB 0.02 -0.03 0.13 -0.04 1.89 1.96 1bs7A1 ILE 58 HG12 0.04 0.02 -0.08 -0.04 1.49 1.42 1bs7A1 ILE 58 HG13 0.01 -0.09 -0.46 -0.04 1.21 0.64 1bs7A1 ILE 58 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 1bs7A1 ILE 58 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.70 1bs7A1 VAL 59 H -0.17 0.55 0.32 -0.55 8.24 8.38 1bs7A1 VAL 59 HA -0.20 0.29 0.92 -0.75 4.13 4.38 1bs7A1 VAL 59 HB -1.60 0.01 -0.00 -0.04 2.12 0.49 1bs7A1 VAL 59 HG13 -0.64 0.01 -0.09 -0.04 0.97 0.20 1bs7A1 VAL 59 HG23 -0.46 -0.01 -0.23 -0.04 0.95 0.21 1bs7A1 ILE 60 H 0.05 0.66 0.31 -0.55 8.25 8.72 1bs7A1 ILE 60 HA -0.01 0.30 0.88 -0.75 4.18 4.60 1bs7A1 ILE 60 HB 0.06 -0.02 0.06 -0.04 1.89 1.94 1bs7A1 ILE 60 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 1bs7A1 ILE 60 HG13 0.00 0.00 -0.55 -0.04 1.21 0.63 1bs7A1 ILE 60 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 1bs7A1 ILE 60 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.67 1bs7A1 ASP 61 H 0.03 0.51 0.06 -0.55 8.40 8.46 1bs7A1 ASP 61 HA 0.11 0.03 0.24 -0.75 4.63 4.25 1bs7A1 ASP 61 HB2 0.23 0.03 0.05 -0.04 2.71 2.98 1bs7A1 ASP 61 HB3 0.14 0.13 0.09 -0.04 2.70 3.01 1bs7A1 VAL 62 H 0.06 0.17 0.01 -0.55 8.24 7.93 1bs7A1 VAL 62 HA 0.04 0.16 0.45 -0.75 4.13 4.03 1bs7A1 VAL 62 HB 0.03 0.01 0.05 -0.04 2.12 2.17 1bs7A1 VAL 62 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1bs7A1 VAL 62 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.89 1bs7A1 SER 63 H 0.07 -0.01 -0.22 -0.55 8.46 7.75 1bs7A1 SER 63 HA 0.02 0.07 0.16 -0.75 4.49 4.00 1bs7A1 SER 63 HB2 0.01 0.03 -0.09 -0.04 3.95 3.85 1bs7A1 SER 63 HB3 0.02 0.12 -0.03 -0.04 3.93 4.00 1bs7A1 GLU 64 H 0.01 0.15 0.16 -0.55 8.60 8.38 1bs7A1 GLU 64 HA 0.01 0.16 0.47 -0.75 4.29 4.19 1bs7A1 GLU 64 HB2 0.00 0.04 0.12 -0.04 2.09 2.22 1bs7A1 GLU 64 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.91 1bs7A1 GLU 64 HG2 -0.01 -0.02 -0.18 -0.04 2.34 2.09 1bs7A1 GLU 64 HG3 -0.01 0.06 -0.12 -0.04 2.34 2.23 1bs7A1 ASN 65 H -0.01 -0.05 -0.38 -0.55 8.53 7.54 1bs7A1 ASN 65 HA -0.05 0.32 0.89 -0.75 4.76 5.17 1bs7A1 ASN 65 HB2 -0.03 -0.08 -0.04 -0.04 2.88 2.69 1bs7A1 ASN 65 HB3 -0.04 0.05 0.12 -0.04 2.79 2.88 1bs7A1 ASN 65 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 1bs7A1 ASN 65 HD22 -0.04 0.08 0.08 -0.04 7.74 7.82 1bs7A1 ARG 66 H -0.02 0.31 -0.33 -0.55 8.46 7.87 1bs7A1 ARG 66 HA 0.03 -0.02 0.24 -0.75 4.34 3.83 1bs7A1 ARG 66 HB2 -0.26 0.12 -0.45 -0.04 1.90 1.28 1bs7A1 ARG 66 HB3 -0.46 -0.02 0.06 -0.04 1.80 1.34 1bs7A1 ARG 66 HG2 -0.34 0.05 -0.15 -0.04 1.67 1.19 1bs7A1 ARG 66 HG3 -1.26 0.02 -0.05 -0.04 1.67 0.33 1bs7A1 ARG 66 HD2 0.07 -0.08 0.01 -0.04 3.22 3.18 1bs7A1 ARG 66 HD3 -0.04 0.07 -0.20 -0.04 3.22 3.02 1bs7A1 ASP 67 H -0.02 -0.08 -0.26 -0.55 8.40 7.49 1bs7A1 ASP 67 HA -0.06 0.26 0.92 -0.75 4.63 4.99 1bs7A1 ASP 67 HB2 -0.04 -0.01 0.17 -0.04 2.71 2.80 1bs7A1 ASP 67 HB3 -0.05 0.16 -0.02 -0.04 2.70 2.76 1bs7A1 GLU 68 H -0.01 -0.04 -0.15 -0.55 8.60 7.87 1bs7A1 GLU 68 HA -0.03 0.23 0.34 -0.75 4.29 4.07 1bs7A1 GLU 68 HB2 0.00 -0.17 -0.08 -0.04 2.09 1.80 1bs7A1 GLU 68 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 1bs7A1 GLU 68 HG2 -0.01 0.23 0.08 -0.04 2.34 2.60 1bs7A1 GLU 68 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.26 1bs7A1 ARG 69 H -0.05 0.06 -0.04 -0.55 8.46 7.87 1bs7A1 ARG 69 HA 0.08 0.09 0.65 -0.75 4.34 4.41 1bs7A1 ARG 69 HB2 -0.22 -0.01 0.02 -0.04 1.90 1.64 1bs7A1 ARG 69 HB3 -0.42 0.03 -0.12 -0.04 1.80 1.24 1bs7A1 ARG 69 HG2 -1.45 0.04 -0.01 -0.04 1.67 0.21 1bs7A1 ARG 69 HG3 -0.13 -0.11 0.03 -0.04 1.67 1.42 1bs7A1 ARG 69 HD2 -0.22 0.12 0.01 -0.04 3.22 3.09 1bs7A1 ARG 69 HD3 -0.25 -0.02 -0.01 -0.04 3.22 2.90 1bs7A1 LEU 70 H 0.26 0.67 0.40 -0.55 8.37 9.15 1bs7A1 LEU 70 HA 0.06 0.13 0.88 -0.75 4.35 4.67 1bs7A1 LEU 70 HB2 0.06 0.06 -0.02 -0.04 1.64 1.70 1bs7A1 LEU 70 HB3 0.10 -0.02 0.17 -0.04 1.64 1.85 1bs7A1 LEU 70 HG 0.12 -0.00 -0.35 -0.04 1.64 1.37 1bs7A1 LEU 70 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 1bs7A1 LEU 70 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1bs7A1 VAL 71 H 0.08 0.19 0.11 -0.55 8.24 8.07 1bs7A1 VAL 71 HA 0.07 0.30 1.04 -0.75 4.13 4.78 1bs7A1 VAL 71 HB 0.10 -0.15 0.14 -0.04 2.12 2.17 1bs7A1 VAL 71 HG13 0.07 0.03 -0.22 -0.04 0.97 0.81 1bs7A1 VAL 71 HG23 0.23 0.00 -0.11 -0.04 0.95 1.03 1bs7A1 LEU 72 H 0.06 0.71 0.21 -0.55 8.37 8.81 1bs7A1 LEU 72 HA 0.21 0.17 0.81 -0.75 4.35 4.78 1bs7A1 LEU 72 HB2 0.07 -0.01 0.07 -0.04 1.64 1.72 1bs7A1 LEU 72 HB3 0.05 0.02 -0.00 -0.04 1.64 1.66 1bs7A1 LEU 72 HG 0.11 0.04 -0.12 -0.04 1.64 1.63 1bs7A1 LEU 72 HD13 0.21 0.02 -0.45 -0.04 0.93 0.67 1bs7A1 LEU 72 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1bs7A1 ILE 73 H 0.10 0.58 0.23 -0.55 8.25 8.61 1bs7A1 ILE 73 HA 0.02 0.24 1.04 -0.75 4.18 4.72 1bs7A1 ILE 73 HB 0.07 0.15 0.02 -0.04 1.89 2.08 1bs7A1 ILE 73 HG12 0.02 -0.00 0.02 -0.04 1.49 1.49 1bs7A1 ILE 73 HG13 0.04 -0.05 -0.24 -0.04 1.21 0.92 1bs7A1 ILE 73 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.77 1bs7A1 ILE 73 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.65 1bs7A1 ASN 74 H 0.01 0.64 0.28 -0.55 8.53 8.91 1bs7A1 ASN 74 HA -0.00 0.03 0.36 -0.75 4.76 4.40 1bs7A1 ASN 74 HB2 -0.01 0.07 -0.03 -0.04 2.88 2.87 1bs7A1 ASN 74 HB3 -0.01 0.03 0.17 -0.04 2.79 2.94 1bs7A1 ASN 74 HD21 0.01 0.23 0.07 -0.04 7.03 7.30 1bs7A1 ASN 74 HD22 0.01 0.02 -0.08 -0.04 7.74 7.64 1bs7A1 PRO 75 HA -0.08 0.29 0.59 -0.51 4.44 4.73 1bs7A1 PRO 75 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 1bs7A1 PRO 75 HB3 -0.02 -0.06 -0.04 -0.04 2.02 1.87 1bs7A1 PRO 75 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1bs7A1 PRO 75 HG3 0.01 0.01 -0.11 -0.04 2.03 1.91 1bs7A1 PRO 75 HD2 0.00 0.05 0.05 -0.04 3.68 3.74 1bs7A1 PRO 75 HD3 0.00 0.08 -0.32 -0.04 3.65 3.37 1bs7A1 GLU 76 H -0.07 0.64 0.41 -0.55 8.60 9.03 1bs7A1 GLU 76 HA -0.02 0.13 0.55 -0.75 4.29 4.20 1bs7A1 GLU 76 HB2 -0.02 0.03 0.12 -0.04 2.09 2.18 1bs7A1 GLU 76 HB3 -0.04 0.06 0.05 -0.04 1.99 2.02 1bs7A1 GLU 76 HG2 -0.04 -0.18 -0.10 -0.04 2.34 1.98 1bs7A1 GLU 76 HG3 -0.02 0.11 -0.28 -0.04 2.34 2.11 1bs7A1 LEU 77 H -0.01 0.18 0.07 -0.55 8.37 8.06 1bs7A1 LEU 77 HA -0.02 0.11 0.86 -0.75 4.35 4.55 1bs7A1 LEU 77 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.62 1bs7A1 LEU 77 HB3 -0.00 0.01 0.11 -0.04 1.64 1.72 1bs7A1 LEU 77 HG -0.00 -0.01 -0.38 -0.04 1.64 1.21 1bs7A1 LEU 77 HD13 0.00 0.03 -0.00 -0.04 0.93 0.92 1bs7A1 LEU 77 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.73 1bs7A1 LEU 78 H -0.02 0.65 0.43 -0.55 8.37 8.89 1bs7A1 LEU 78 HA -0.01 0.14 0.68 -0.75 4.35 4.41 1bs7A1 LEU 78 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1bs7A1 LEU 78 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 1bs7A1 LEU 78 HG -0.03 -0.03 -0.12 -0.04 1.64 1.41 1bs7A1 LEU 78 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1bs7A1 LEU 78 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1bs7A1 GLU 79 H -0.01 0.32 0.33 -0.55 8.60 8.69 1bs7A1 GLU 79 HA -0.00 0.19 0.77 -0.75 4.29 4.50 1bs7A1 GLU 79 HB2 -0.00 -0.10 -0.00 -0.04 2.09 1.95 1bs7A1 GLU 79 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 1bs7A1 GLU 79 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1bs7A1 GLU 79 HG3 -0.00 0.12 -0.51 -0.04 2.34 1.91 1bs7A1 LYS 80 H -0.00 0.30 0.21 -0.55 8.42 8.37 1bs7A1 LYS 80 HA -0.00 0.27 0.46 -0.75 4.32 4.30 1bs7A1 LYS 80 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.99 1bs7A1 LYS 80 HB3 -0.00 0.03 0.08 -0.04 1.79 1.85 1bs7A1 LYS 80 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1bs7A1 LYS 80 HG3 -0.00 0.00 -0.13 -0.04 1.46 1.29 1bs7A1 LYS 80 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1bs7A1 LYS 80 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1bs7A1 LYS 80 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1bs7A1 LYS 80 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 1bs7A1 SER 81 H -0.00 0.57 0.35 -0.55 8.46 8.83 1bs7A1 SER 81 HA -0.00 0.11 0.51 -0.75 4.49 4.35 1bs7A1 SER 81 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1bs7A1 SER 81 HB3 -0.00 0.13 -0.13 -0.04 3.93 3.89 1bs7A1 GLY 82 H -0.01 0.16 0.18 -0.55 8.43 8.22 1bs7A1 GLY 82 HA2 -0.01 0.07 0.40 -0.51 4.01 3.97 1bs7A1 GLY 82 HA3 -0.01 0.09 0.66 -0.51 4.01 4.24 1bs7A1 GLU 83 H -0.01 0.26 0.23 -0.55 8.60 8.53 1bs7A1 GLU 83 HA -0.03 0.30 0.57 -0.75 4.29 4.37 1bs7A1 GLU 83 HB2 -0.03 0.08 0.19 -0.04 2.09 2.29 1bs7A1 GLU 83 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.95 1bs7A1 GLU 83 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.28 1bs7A1 GLU 83 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 1bs7A1 THR 84 H -0.04 0.70 0.25 -0.55 8.28 8.64 1bs7A1 THR 84 HA -0.03 0.13 0.40 -0.75 4.39 4.14 1bs7A1 THR 84 HB -0.03 -0.04 -0.09 -0.04 4.32 4.11 1bs7A1 THR 84 HG23 -0.02 0.02 0.11 -0.04 1.22 1.29 1bs7A1 GLY 85 H -0.03 0.21 0.13 -0.55 8.43 8.18 1bs7A1 GLY 85 HA2 -0.06 0.16 0.71 -0.51 4.01 4.30 1bs7A1 GLY 85 HA3 -0.05 0.08 0.23 -0.51 4.01 3.76 1bs7A1 ILE 86 H -0.07 0.29 0.25 -0.55 8.25 8.18 1bs7A1 ILE 86 HA -0.04 0.18 0.69 -0.75 4.18 4.25 1bs7A1 ILE 86 HB -0.04 0.02 0.03 -0.04 1.89 1.85 1bs7A1 ILE 86 HG12 -0.06 -0.07 -0.05 -0.04 1.49 1.27 1bs7A1 ILE 86 HG13 -0.07 0.10 -0.51 -0.04 1.21 0.68 1bs7A1 ILE 86 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1bs7A1 ILE 86 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.72 1bs7A1 GLU 87 H -0.05 0.15 -0.00 -0.55 8.60 8.15 1bs7A1 GLU 87 HA -0.11 0.16 0.20 -0.75 4.29 3.79 1bs7A1 GLU 87 HB2 -0.04 0.00 0.12 -0.04 2.09 2.12 1bs7A1 GLU 87 HB3 -0.05 0.05 -0.10 -0.04 1.99 1.85 1bs7A1 GLU 87 HG2 -0.04 -0.03 -0.23 -0.04 2.34 2.01 1bs7A1 GLU 87 HG3 -0.04 -0.05 -0.05 -0.04 2.34 2.16 1bs7A1 GLU 88 H -0.25 0.70 0.39 -0.55 8.60 8.90 1bs7A1 GLU 88 HA -0.13 0.03 0.75 -0.75 4.29 4.17 1bs7A1 GLU 88 HB2 -0.52 0.06 0.17 -0.04 2.09 1.75 1bs7A1 GLU 88 HB3 -0.20 0.09 0.03 -0.04 1.99 1.87 1bs7A1 GLU 88 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1bs7A1 GLU 88 HG3 -0.12 0.01 0.00 -0.04 2.34 2.19 1bs7A1 GLY 89 H -0.06 0.09 0.14 -0.55 8.43 8.05 1bs7A1 GLY 89 HA2 0.18 0.41 0.89 -0.51 4.01 4.99 1bs7A1 GLY 89 HA3 0.07 0.02 0.36 -0.51 4.01 3.95 1bs7A1 CYS 90 H 0.17 0.38 0.11 -0.55 8.50 8.61 1bs7A1 CYS 90 HA 0.23 0.06 0.73 -0.75 4.58 4.85 1bs7A1 CYS 90 HB2 0.64 0.11 -0.48 -0.04 2.97 3.20 1bs7A1 CYS 90 HB3 0.21 0.00 -0.03 -0.04 2.97 3.12 1bs7A1 LEU 91 H 0.09 0.18 0.16 -0.55 8.37 8.26 1bs7A1 LEU 91 HA 0.01 0.14 0.46 -0.75 4.35 4.20 1bs7A1 LEU 91 HB2 0.02 -0.04 0.13 -0.04 1.64 1.71 1bs7A1 LEU 91 HB3 0.03 0.10 0.09 -0.04 1.64 1.82 1bs7A1 LEU 91 HG 0.02 -0.12 0.09 -0.04 1.64 1.59 1bs7A1 LEU 91 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1bs7A1 LEU 91 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 1bs7A1 SER 92 H 0.07 -0.08 -0.33 -0.55 8.46 7.57 1bs7A1 SER 92 HA 0.11 0.40 0.67 -0.75 4.49 4.92 1bs7A1 SER 92 HB2 0.09 -0.12 -0.03 -0.04 3.95 3.86 1bs7A1 SER 92 HB3 0.07 -0.08 -0.00 -0.04 3.93 3.88 1bs7A1 ILE 93 H 0.00 0.17 -0.44 -0.55 8.25 7.42 1bs7A1 ILE 93 HA -0.08 0.19 0.84 -0.75 4.18 4.38 1bs7A1 ILE 93 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 1bs7A1 ILE 93 HG12 -0.15 0.07 -0.06 -0.04 1.49 1.31 1bs7A1 ILE 93 HG13 -0.10 -0.10 -0.38 -0.04 1.21 0.58 1bs7A1 ILE 93 HG23 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1bs7A1 ILE 93 HD13 -0.60 -0.02 -0.07 -0.04 0.88 0.15 1bs7A1 PRO 94 HA -0.07 0.03 0.30 -0.51 4.44 4.20 1bs7A1 PRO 94 HB2 -0.10 0.02 0.06 -0.04 2.28 2.22 1bs7A1 PRO 94 HB3 -0.30 0.13 0.09 -0.04 2.02 1.90 1bs7A1 PRO 94 HG2 -0.09 0.00 0.14 -0.04 2.03 2.03 1bs7A1 PRO 94 HG3 -0.32 0.07 0.06 -0.04 2.03 1.80 1bs7A1 PRO 94 HD2 -0.12 0.05 0.10 -0.04 3.68 3.67 1bs7A1 PRO 94 HD3 -0.41 0.22 -0.28 -0.04 3.65 3.14 1bs7A1 GLU 95 H 0.01 0.15 0.20 -0.55 8.60 8.41 1bs7A1 GLU 95 HA 0.02 -0.01 0.33 -0.75 4.29 3.88 1bs7A1 GLU 95 HB2 0.00 0.31 -0.30 -0.04 2.09 2.06 1bs7A1 GLU 95 HB3 0.01 -0.05 0.11 -0.04 1.99 2.03 1bs7A1 GLU 95 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1bs7A1 GLU 95 HG3 0.00 -0.04 -0.10 -0.04 2.34 2.16 1bs7A1 GLN 96 H 0.06 0.32 -0.47 -0.55 8.47 7.84 1bs7A1 GLN 96 HA 0.07 0.11 0.84 -0.75 4.36 4.63 1bs7A1 GLN 96 HB2 0.13 0.01 -0.03 -0.04 2.15 2.22 1bs7A1 GLN 96 HB3 0.14 -0.05 -0.05 -0.04 2.02 2.03 1bs7A1 GLN 96 HG2 0.02 0.12 -0.21 -0.04 2.40 2.29 1bs7A1 GLN 96 HG3 0.03 -0.05 -0.04 -0.04 2.39 2.28 1bs7A1 GLN 96 HE21 0.02 -0.02 -0.17 -0.04 6.97 6.76 1bs7A1 GLN 96 HE22 0.02 0.27 -0.20 -0.04 7.69 7.74 1bs7A1 ARG 97 H 0.09 0.21 0.18 -0.55 8.46 8.39 1bs7A1 ARG 97 HA 0.04 0.42 0.80 -0.75 4.34 4.85 1bs7A1 ARG 97 HB2 0.01 -0.06 -0.03 -0.04 1.90 1.78 1bs7A1 ARG 97 HB3 -0.05 -0.09 -0.17 -0.04 1.80 1.46 1bs7A1 ARG 97 HG2 0.01 0.07 -0.28 -0.04 1.67 1.43 1bs7A1 ARG 97 HG3 0.04 -0.03 -0.65 -0.04 1.67 0.99 1bs7A1 ARG 97 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.03 1bs7A1 ARG 97 HD3 -0.02 0.01 -0.18 -0.04 3.22 2.98 1bs7A1 ALA 98 H -0.32 0.48 0.25 -0.55 8.40 8.26 1bs7A1 ALA 98 HA -0.03 0.08 0.52 -0.75 4.34 4.16 1bs7A1 ALA 98 HB3 0.08 0.03 -0.07 -0.04 1.41 1.40 1bs7A1 LEU 99 H -0.03 0.14 0.09 -0.55 8.37 8.02 1bs7A1 LEU 99 HA -0.09 0.28 0.49 -0.75 4.35 4.28 1bs7A1 LEU 99 HB2 -0.03 -0.05 0.07 -0.04 1.64 1.59 1bs7A1 LEU 99 HB3 -0.03 0.03 0.01 -0.04 1.64 1.62 1bs7A1 LEU 99 HG -0.03 -0.05 -0.20 -0.04 1.64 1.32 1bs7A1 LEU 99 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1bs7A1 LEU 99 HD23 -0.05 0.08 -0.28 -0.04 0.89 0.61 1bs7A1 VAL 100 H -0.11 0.24 0.28 -0.55 8.24 8.10 1bs7A1 VAL 100 HA -0.06 0.23 0.71 -0.75 4.13 4.26 1bs7A1 VAL 100 HB -0.12 -0.08 0.11 -0.04 2.12 1.99 1bs7A1 VAL 100 HG13 -0.32 0.01 -0.09 -0.04 0.97 0.52 1bs7A1 VAL 100 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.82 1bs7A1 PRO 101 HA -0.10 0.21 0.87 -0.51 4.44 4.91 1bs7A1 PRO 101 HB2 -0.15 0.00 0.07 -0.04 2.28 2.16 1bs7A1 PRO 101 HB3 -0.07 0.00 0.08 -0.04 2.02 1.99 1bs7A1 PRO 101 HG2 -0.05 0.06 0.07 -0.04 2.03 2.07 1bs7A1 PRO 101 HG3 -0.05 0.01 -0.01 -0.04 2.03 1.94 1bs7A1 PRO 101 HD2 -0.22 0.11 0.21 -0.04 3.68 3.74 1bs7A1 PRO 101 HD3 -0.06 0.18 0.03 -0.04 3.65 3.77 1bs7A1 ARG 102 H -0.08 0.60 0.36 -0.55 8.46 8.79 1bs7A1 ARG 102 HA -0.11 0.16 0.82 -0.75 4.34 4.45 1bs7A1 ARG 102 HB2 -0.05 -0.07 -0.13 -0.04 1.90 1.60 1bs7A1 ARG 102 HB3 -0.04 0.09 0.01 -0.04 1.80 1.81 1bs7A1 ARG 102 HG2 -0.11 0.05 -0.49 -0.04 1.67 1.07 1bs7A1 ARG 102 HG3 -0.05 -0.10 -0.07 -0.04 1.67 1.41 1bs7A1 ARG 102 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.10 1bs7A1 ARG 102 HD3 -0.16 0.20 -0.04 -0.04 3.22 3.18 1bs7A1 ALA 103 H -0.04 0.12 0.05 -0.55 8.40 7.99 1bs7A1 ALA 103 HA -0.02 0.32 0.55 -0.75 4.34 4.44 1bs7A1 ALA 103 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 1bs7A1 GLU 104 H -0.01 0.32 -0.21 -0.55 8.60 8.15 1bs7A1 GLU 104 HA -0.01 0.07 0.40 -0.75 4.29 4.00 1bs7A1 GLU 104 HB2 -0.01 0.04 -0.28 -0.04 2.09 1.80 1bs7A1 GLU 104 HB3 -0.01 0.07 0.14 -0.04 1.99 2.15 1bs7A1 GLU 104 HG2 -0.01 -0.04 -0.21 -0.04 2.34 2.04 1bs7A1 GLU 104 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1bs7A1 LYS 105 H -0.00 0.65 0.28 -0.55 8.42 8.79 1bs7A1 LYS 105 HA 0.00 0.30 1.01 -0.75 4.32 4.88 1bs7A1 LYS 105 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 1bs7A1 LYS 105 HB3 0.00 0.03 -0.07 -0.04 1.79 1.71 1bs7A1 LYS 105 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1bs7A1 LYS 105 HG3 -0.00 -0.06 -0.15 -0.04 1.46 1.20 1bs7A1 LYS 105 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 1bs7A1 LYS 105 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1bs7A1 LYS 105 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.86 1bs7A1 LYS 105 HE3 0.00 0.01 -0.12 -0.04 2.99 2.84 1bs7A1 VAL 106 H 0.01 0.65 0.29 -0.55 8.24 8.63 1bs7A1 VAL 106 HA 0.00 0.26 0.93 -0.75 4.13 4.57 1bs7A1 VAL 106 HB 0.01 -0.06 -0.21 -0.04 2.12 1.82 1bs7A1 VAL 106 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 1bs7A1 VAL 106 HG23 0.00 0.02 -0.05 -0.04 0.95 0.89 1bs7A1 LYS 107 H 0.00 0.70 0.37 -0.55 8.42 8.94 1bs7A1 LYS 107 HA 0.01 0.28 1.02 -0.75 4.32 4.87 1bs7A1 LYS 107 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 1bs7A1 LYS 107 HB3 -0.00 -0.14 0.22 -0.04 1.79 1.83 1bs7A1 LYS 107 HG2 -0.00 0.14 -0.04 -0.04 1.46 1.52 1bs7A1 LYS 107 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 1bs7A1 LYS 107 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.46 1bs7A1 LYS 107 HD3 -0.01 0.03 -0.13 -0.04 1.68 1.53 1bs7A1 LYS 107 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 1bs7A1 LYS 107 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1bs7A1 ILE 108 H -0.00 0.75 0.33 -0.55 8.25 8.78 1bs7A1 ILE 108 HA -0.04 0.17 1.16 -0.75 4.18 4.72 1bs7A1 ILE 108 HB -0.07 0.17 0.06 -0.04 1.89 2.01 1bs7A1 ILE 108 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.34 1bs7A1 ILE 108 HG13 -0.03 -0.10 0.08 -0.04 1.21 1.11 1bs7A1 ILE 108 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1bs7A1 ILE 108 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 1bs7A1 ARG 109 H -0.09 0.51 0.36 -0.55 8.46 8.69 1bs7A1 ARG 109 HA -0.23 0.27 0.92 -0.75 4.34 4.55 1bs7A1 ARG 109 HB2 -0.07 -0.06 0.11 -0.04 1.90 1.84 1bs7A1 ARG 109 HB3 -0.09 0.00 0.15 -0.04 1.80 1.82 1bs7A1 ARG 109 HG2 -0.09 0.02 0.03 -0.04 1.67 1.59 1bs7A1 ARG 109 HG3 -0.11 0.05 0.07 -0.04 1.67 1.64 1bs7A1 ARG 109 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1bs7A1 ARG 109 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1bs7A1 ALA 110 H -0.65 0.62 0.37 -0.55 8.40 8.19 1bs7A1 ALA 110 HA -0.19 0.26 0.21 -0.75 4.34 3.87 1bs7A1 ALA 110 HB3 -0.37 -0.02 -0.00 -0.04 1.41 0.98 1bs7A1 LEU 111 H -0.02 0.73 0.28 -0.55 8.37 8.82 1bs7A1 LEU 111 HA 0.13 0.21 0.68 -0.75 4.35 4.62 1bs7A1 LEU 111 HB2 0.05 -0.06 -0.01 -0.04 1.64 1.58 1bs7A1 LEU 111 HB3 0.07 -0.09 -0.17 -0.04 1.64 1.41 1bs7A1 LEU 111 HG -0.00 0.07 -0.12 -0.04 1.64 1.54 1bs7A1 LEU 111 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1bs7A1 LEU 111 HD23 0.02 0.04 -0.22 -0.04 0.89 0.69 1bs7A1 ASP 112 H 0.23 0.48 0.08 -0.55 8.40 8.65 1bs7A1 ASP 112 HA 0.21 0.33 0.68 -0.75 4.63 5.09 1bs7A1 ASP 112 HB2 -0.01 -0.17 0.19 -0.04 2.71 2.67 1bs7A1 ASP 112 HB3 -0.11 0.13 0.05 -0.04 2.70 2.73 1bs7A1 ARG 113 H 0.05 0.19 0.12 -0.55 8.46 8.27 1bs7A1 ARG 113 HA 0.06 0.07 0.16 -0.75 4.34 3.88 1bs7A1 ARG 113 HB2 0.08 0.01 0.10 -0.04 1.90 2.05 1bs7A1 ARG 113 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 1bs7A1 ARG 113 HG2 0.04 0.02 -0.06 -0.04 1.67 1.64 1bs7A1 ARG 113 HG3 0.06 -0.03 0.07 -0.04 1.67 1.73 1bs7A1 ARG 113 HD2 0.13 -0.01 -0.02 -0.04 3.22 3.28 1bs7A1 ARG 113 HD3 0.06 0.02 -0.03 -0.04 3.22 3.24 1bs7A1 ASP 114 H 0.04 0.00 -0.52 -0.55 8.40 7.37 1bs7A1 ASP 114 HA 0.03 0.24 0.77 -0.75 4.63 4.92 1bs7A1 ASP 114 HB2 0.03 -0.04 0.02 -0.04 2.71 2.67 1bs7A1 ASP 114 HB3 0.02 0.06 0.15 -0.04 2.70 2.89 1bs7A1 GLY 115 H 0.05 0.59 -0.27 -0.55 8.43 8.25 1bs7A1 GLY 115 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 1bs7A1 GLY 115 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 1bs7A1 LYS 116 H 0.07 -0.10 -0.60 -0.55 8.42 7.23 1bs7A1 LYS 116 HA 0.06 0.24 0.91 -0.75 4.32 4.77 1bs7A1 LYS 116 HB2 0.06 -0.17 0.05 -0.04 1.87 1.77 1bs7A1 LYS 116 HB3 0.07 0.14 -0.00 -0.04 1.79 1.96 1bs7A1 LYS 116 HG2 0.03 0.11 -0.06 -0.04 1.46 1.51 1bs7A1 LYS 116 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 1bs7A1 LYS 116 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 1bs7A1 LYS 116 HD3 0.04 0.07 0.11 -0.04 1.68 1.86 1bs7A1 LYS 116 HE2 0.03 0.08 -0.11 -0.04 2.99 2.95 1bs7A1 LYS 116 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1bs7A1 PRO 117 HA 0.04 0.30 0.68 -0.51 4.44 4.96 1bs7A1 PRO 117 HB2 0.01 0.00 0.03 -0.04 2.28 2.28 1bs7A1 PRO 117 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1bs7A1 PRO 117 HG2 0.05 -0.00 0.09 -0.04 2.03 2.12 1bs7A1 PRO 117 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1bs7A1 PRO 117 HD2 0.05 0.04 0.29 -0.04 3.68 4.03 1bs7A1 PRO 117 HD3 0.04 0.24 0.26 -0.04 3.65 4.15 1bs7A1 PHE 118 H -0.20 0.67 0.47 -0.55 8.34 8.73 1bs7A1 PHE 118 HA 0.01 0.06 0.41 -0.75 4.62 4.34 1bs7A1 PHE 118 HB2 0.01 -0.01 0.10 -0.04 3.15 3.22 1bs7A1 PHE 118 HB3 0.01 0.09 -0.04 -0.04 3.06 3.08 1bs7A1 PHE 118 HD2 0.02 0.10 -0.34 -0.04 7.28 7.01 1bs7A1 PHE 118 HE2 0.02 0.01 -0.42 -0.04 7.38 6.95 1bs7A1 PHE 118 HZ 0.02 0.04 -0.15 -0.04 7.32 7.20 1bs7A1 GLU 119 H 0.17 0.18 0.19 -0.55 8.60 8.59 1bs7A1 GLU 119 HA -0.10 0.36 1.20 -0.75 4.29 4.99 1bs7A1 GLU 119 HB2 0.04 -0.05 0.11 -0.04 2.09 2.16 1bs7A1 GLU 119 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1bs7A1 GLU 119 HG2 -0.06 0.10 0.08 -0.04 2.34 2.42 1bs7A1 GLU 119 HG3 -0.03 -0.05 -0.17 -0.04 2.34 2.04 1bs7A1 LEU 120 H 0.01 0.74 0.29 -0.55 8.37 8.86 1bs7A1 LEU 120 HA 0.12 0.14 0.86 -0.75 4.35 4.72 1bs7A1 LEU 120 HB2 0.38 0.04 -0.19 -0.04 1.64 1.83 1bs7A1 LEU 120 HB3 0.12 -0.04 0.05 -0.04 1.64 1.73 1bs7A1 LEU 120 HG 0.09 -0.03 -0.34 -0.04 1.64 1.32 1bs7A1 LEU 120 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 1bs7A1 LEU 120 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.88 1bs7A1 GLU 121 H 0.05 0.19 0.14 -0.55 8.60 8.43 1bs7A1 GLU 121 HA 0.02 0.25 0.99 -0.75 4.29 4.80 1bs7A1 GLU 121 HB2 0.03 -0.02 0.13 -0.04 2.09 2.18 1bs7A1 GLU 121 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1bs7A1 GLU 121 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1bs7A1 GLU 121 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.25 1bs7A1 ALA 122 H 0.02 0.74 0.29 -0.55 8.40 8.90 1bs7A1 ALA 122 HA 0.02 0.12 0.86 -0.75 4.34 4.60 1bs7A1 ALA 122 HB3 0.03 -0.00 -0.14 -0.04 1.41 1.25 1bs7A1 ASP 123 H 0.01 0.17 0.19 -0.55 8.40 8.23 1bs7A1 ASP 123 HA 0.00 0.38 0.37 -0.75 4.63 4.63 1bs7A1 ASP 123 HB2 0.00 -0.05 0.25 -0.04 2.71 2.86 1bs7A1 ASP 123 HB3 0.00 0.05 0.21 -0.04 2.70 2.93 1bs7A1 GLY 124 H -0.00 0.30 0.18 -0.55 8.43 8.36 1bs7A1 GLY 124 HA2 -0.00 0.11 0.29 -0.51 4.01 3.90 1bs7A1 GLY 124 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1bs7A1 LEU 125 H -0.00 0.18 0.18 -0.55 8.37 8.18 1bs7A1 LEU 125 HA -0.01 0.09 0.56 -0.75 4.35 4.23 1bs7A1 LEU 125 HB2 -0.00 0.01 0.20 -0.04 1.64 1.80 1bs7A1 LEU 125 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 1bs7A1 LEU 125 HG -0.01 0.03 0.05 -0.04 1.64 1.66 1bs7A1 LEU 125 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1bs7A1 LEU 125 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.84 1bs7A1 LEU 126 H 0.01 0.17 -0.04 -0.55 8.37 7.96 1bs7A1 LEU 126 HA 0.02 0.04 0.25 -0.75 4.35 3.91 1bs7A1 LEU 126 HB2 0.02 0.03 0.16 -0.04 1.64 1.81 1bs7A1 LEU 126 HB3 0.03 0.02 -0.04 -0.04 1.64 1.60 1bs7A1 LEU 126 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 1bs7A1 LEU 126 HD13 0.05 0.02 -0.06 -0.04 0.93 0.89 1bs7A1 LEU 126 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1bs7A1 ALA 127 H 0.01 0.25 -0.67 -0.55 8.40 7.44 1bs7A1 ALA 127 HA 0.02 0.03 0.16 -0.75 4.34 3.79 1bs7A1 ALA 127 HB3 0.01 0.04 -0.36 -0.04 1.41 1.06 1bs7A1 ILE 128 H -0.00 0.37 -0.27 -0.55 8.25 7.79 1bs7A1 ILE 128 HA -0.00 0.09 0.43 -0.75 4.18 3.94 1bs7A1 ILE 128 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1bs7A1 ILE 128 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 1bs7A1 ILE 128 HG13 -0.02 0.09 -0.02 -0.04 1.21 1.23 1bs7A1 ILE 128 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1bs7A1 ILE 128 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 1bs7A1 CYS 129 H 0.00 0.65 -0.18 -0.55 8.50 8.42 1bs7A1 CYS 129 HA -0.02 0.00 0.40 -0.75 4.58 4.21 1bs7A1 CYS 129 HB2 -0.00 0.34 0.06 -0.04 2.97 3.33 1bs7A1 CYS 129 HB3 0.02 0.06 -0.02 -0.04 2.97 2.98 1bs7A1 ILE 130 H 0.03 0.61 -0.15 -0.55 8.25 8.19 1bs7A1 ILE 130 HA 0.05 0.01 0.32 -0.75 4.18 3.81 1bs7A1 ILE 130 HB 0.03 0.09 0.01 -0.04 1.89 1.98 1bs7A1 ILE 130 HG12 0.05 -0.04 -0.10 -0.04 1.49 1.37 1bs7A1 ILE 130 HG13 0.04 0.12 -0.04 -0.04 1.21 1.29 1bs7A1 ILE 130 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 1bs7A1 ILE 130 HD13 0.05 -0.03 -0.21 -0.04 0.88 0.65 1bs7A1 GLN 131 H 0.05 0.37 -0.48 -0.55 8.47 7.87 1bs7A1 GLN 131 HA 0.04 0.03 0.37 -0.75 4.36 4.05 1bs7A1 GLN 131 HB2 0.03 0.13 0.17 -0.04 2.15 2.44 1bs7A1 GLN 131 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1bs7A1 GLN 131 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 1bs7A1 GLN 131 HG3 0.02 0.16 0.02 -0.04 2.39 2.55 1bs7A1 GLN 131 HE21 -0.01 0.61 -0.16 -0.04 6.97 7.37 1bs7A1 GLN 131 HE22 0.00 0.22 -0.47 -0.04 7.69 7.40 1bs7A1 HIS 132 H 0.15 0.58 -0.09 -0.55 8.41 8.50 1bs7A1 HIS 132 HA 0.03 0.02 0.23 -0.75 4.63 4.15 1bs7A1 HIS 132 HB2 0.02 0.03 0.10 -0.04 3.26 3.38 1bs7A1 HIS 132 HB3 0.04 0.10 0.16 -0.04 3.20 3.47 1bs7A1 HIS 132 HD2 0.19 -0.02 -0.43 -0.04 6.97 6.67 1bs7A1 HIS 132 HE1 0.40 0.10 -0.04 -0.04 7.75 8.17 1bs7A1 GLU 133 H 0.18 0.44 -0.37 -0.55 8.60 8.31 1bs7A1 GLU 133 HA 0.41 -0.02 0.22 -0.75 4.29 4.15 1bs7A1 GLU 133 HB2 0.10 0.10 0.04 -0.04 2.09 2.29 1bs7A1 GLU 133 HB3 0.11 -0.05 -0.07 -0.04 1.99 1.94 1bs7A1 GLU 133 HG2 0.09 0.27 -0.01 -0.04 2.34 2.65 1bs7A1 GLU 133 HG3 0.06 -0.01 -0.09 -0.04 2.34 2.25 1bs7A1 MET 134 H 0.08 0.50 -0.26 -0.55 8.47 8.24 1bs7A1 MET 134 HA 0.06 -0.02 0.30 -0.75 4.52 4.10 1bs7A1 MET 134 HB2 0.04 0.12 0.19 -0.04 2.15 2.46 1bs7A1 MET 134 HB3 0.03 -0.03 0.03 -0.04 2.03 2.02 1bs7A1 MET 134 HG2 0.03 -0.04 -0.04 -0.04 2.63 2.54 1bs7A1 MET 134 HG3 0.04 0.10 0.02 -0.04 2.56 2.68 1bs7A1 MET 134 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.84 1bs7A1 ASP 135 H 0.02 0.56 -0.26 -0.55 8.40 8.17 1bs7A1 ASP 135 HA 0.00 -0.03 0.13 -0.75 4.63 3.97 1bs7A1 ASP 135 HB2 -0.11 0.25 0.03 -0.04 2.71 2.84 1bs7A1 ASP 135 HB3 -0.12 0.09 -0.24 -0.04 2.70 2.38 1bs7A1 HIS 136 H 0.02 0.32 -0.37 -0.55 8.41 7.84 1bs7A1 HIS 136 HA -0.01 0.16 0.57 -0.75 4.63 4.60 1bs7A1 HIS 136 HB2 0.03 0.29 0.23 -0.04 3.26 3.77 1bs7A1 HIS 136 HB3 0.02 -0.15 0.02 -0.04 3.20 3.05 1bs7A1 HIS 136 HD2 0.18 -0.06 -0.04 -0.04 6.97 7.01 1bs7A1 HIS 136 HE1 0.01 -0.08 -0.02 -0.04 7.75 7.62 1bs7A1 LEU 137 H 0.10 0.49 -0.10 -0.55 8.37 8.32 1bs7A1 LEU 137 HA 0.07 -0.06 0.24 -0.75 4.35 3.84 1bs7A1 LEU 137 HB2 0.04 0.23 0.10 -0.04 1.64 1.97 1bs7A1 LEU 137 HB3 0.03 -0.08 0.08 -0.04 1.64 1.63 1bs7A1 LEU 137 HG 0.06 0.17 0.07 -0.04 1.64 1.91 1bs7A1 LEU 137 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1bs7A1 LEU 137 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 1bs7A1 VAL 138 H 0.03 0.28 -0.65 -0.55 8.24 7.35 1bs7A1 VAL 138 HA 0.02 0.12 0.87 -0.75 4.13 4.39 1bs7A1 VAL 138 HB 0.00 -0.03 0.15 -0.04 2.12 2.21 1bs7A1 VAL 138 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1bs7A1 VAL 138 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1bs7A1 GLY 139 H 0.04 0.59 -0.09 -0.55 8.43 8.43 1bs7A1 GLY 139 HA2 0.03 0.24 0.28 -0.51 4.01 4.05 1bs7A1 GLY 139 HA3 -0.00 0.09 0.31 -0.51 4.01 3.90 1bs7A1 LYS 140 H -0.03 0.56 -0.03 -0.55 8.42 8.36 1bs7A1 LYS 140 HA -0.11 0.05 0.64 -0.75 4.32 4.14 1bs7A1 LYS 140 HB2 -0.06 0.14 0.08 -0.04 1.87 1.99 1bs7A1 LYS 140 HB3 -0.12 -0.07 -0.20 -0.04 1.79 1.36 1bs7A1 LYS 140 HG2 -0.07 0.08 -0.16 -0.04 1.46 1.26 1bs7A1 LYS 140 HG3 -0.06 -0.05 -0.08 -0.04 1.46 1.23 1bs7A1 LYS 140 HD2 -0.22 -0.02 0.02 -0.04 1.69 1.43 1bs7A1 LYS 140 HD3 -0.17 -0.01 -0.06 -0.04 1.68 1.41 1bs7A1 LYS 140 HE2 -0.34 -0.01 -0.16 -0.04 2.99 2.44 1bs7A1 LYS 140 HE3 -0.79 -0.00 -0.13 -0.04 2.99 2.03 1bs7A1 LEU 141 H -0.16 0.15 0.13 -0.55 8.37 7.94 1bs7A1 LEU 141 HA -0.28 0.23 0.79 -0.75 4.35 4.33 1bs7A1 LEU 141 HB2 -0.18 -0.07 -0.02 -0.04 1.64 1.33 1bs7A1 LEU 141 HB3 -0.25 -0.10 0.04 -0.04 1.64 1.29 1bs7A1 LEU 141 HG -0.07 0.15 -0.29 -0.04 1.64 1.39 1bs7A1 LEU 141 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.69 1bs7A1 LEU 141 HD23 0.02 0.03 -0.16 -0.04 0.89 0.74 1bs7A1 PHE 142 H -0.16 0.19 0.06 -0.55 8.34 7.87 1bs7A1 PHE 142 HA 0.19 0.16 0.34 -0.75 4.62 4.56 1bs7A1 PHE 142 HB2 0.10 0.03 0.03 -0.04 3.15 3.27 1bs7A1 PHE 142 HB3 -0.09 0.04 0.04 -0.04 3.06 3.00 1bs7A1 PHE 142 HD2 0.12 0.01 -0.47 -0.04 7.28 6.90 1bs7A1 PHE 142 HE2 0.08 -0.04 -0.29 -0.04 7.38 7.09 1bs7A1 PHE 142 HZ 0.04 0.13 -0.29 -0.04 7.32 7.16 1bs7A1 MET 143 H -0.41 0.09 -0.27 -0.55 8.47 7.33 1bs7A1 MET 143 HA 0.16 0.10 0.37 -0.75 4.52 4.40 1bs7A1 MET 143 HB2 -0.07 0.02 -0.03 -0.04 2.15 2.03 1bs7A1 MET 143 HB3 -0.22 0.03 -0.02 -0.04 2.03 1.78 1bs7A1 MET 143 HG2 -0.34 -0.12 -0.07 -0.04 2.63 2.06 1bs7A1 MET 143 HG3 -0.15 0.07 -0.23 -0.04 2.56 2.21 1bs7A1 MET 143 HE3 -0.07 0.01 -0.12 -0.04 2.10 1.88 1bs7A1 ASP 144 H -0.15 0.29 -0.57 -0.55 8.40 7.43 1bs7A1 ASP 144 HA -0.12 0.06 0.41 -0.75 4.63 4.22 1bs7A1 ASP 144 HB2 -0.48 0.21 -0.02 -0.04 2.71 2.38 1bs7A1 ASP 144 HB3 -0.29 0.00 0.02 -0.04 2.70 2.39 1bs7A1 TYR 145 H 0.06 0.32 -0.54 -0.55 8.29 7.58 1bs7A1 TYR 145 HA 0.01 0.13 0.75 -0.75 4.56 4.70 1bs7A1 TYR 145 HB2 0.07 0.17 0.08 -0.04 3.06 3.34 1bs7A1 TYR 145 HB3 0.03 -0.06 0.13 -0.04 2.98 3.04 1bs7A1 TYR 145 HD2 0.04 0.02 0.06 -0.04 7.15 7.23 1bs7A1 TYR 145 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1bs7A1 LEU 146 H 0.09 0.32 -0.34 -0.55 8.37 7.90 1bs7A1 LEU 146 HA 0.09 0.15 0.77 -0.75 4.35 4.60 1bs7A1 LEU 146 HB2 0.07 0.11 0.03 -0.04 1.64 1.80 1bs7A1 LEU 146 HB3 0.07 -0.16 0.15 -0.04 1.64 1.66 1bs7A1 LEU 146 HG 0.21 0.02 -0.03 -0.04 1.64 1.80 1bs7A1 LEU 146 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 1bs7A1 LEU 146 HD23 0.12 0.02 -0.14 -0.04 0.89 0.85 1bs7A1 SER 147 H 0.04 0.06 0.16 -0.55 8.46 8.17 1bs7A1 SER 147 HA 0.02 0.23 0.51 -0.75 4.49 4.49 1bs7A1 SER 147 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 1bs7A1 SER 147 HB3 0.02 0.12 0.15 -0.04 3.93 4.18 1bs7A1 PRO 148 HA -0.00 0.12 0.43 -0.51 4.44 4.48 1bs7A1 PRO 148 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 1bs7A1 PRO 148 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1bs7A1 PRO 148 HG2 0.00 0.05 0.10 -0.04 2.03 2.15 1bs7A1 PRO 148 HG3 -0.00 0.12 0.11 -0.04 2.03 2.22 1bs7A1 PRO 148 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 1bs7A1 PRO 148 HD3 0.01 0.28 0.23 -0.04 3.65 4.13 1bs7A1 LEU 149 H 0.01 0.10 -0.28 -0.55 8.37 7.66 1bs7A1 LEU 149 HA 0.01 0.11 0.37 -0.75 4.35 4.09 1bs7A1 LEU 149 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1bs7A1 LEU 149 HB3 0.01 0.05 -0.05 -0.04 1.64 1.61 1bs7A1 LEU 149 HG 0.01 0.01 0.00 -0.04 1.64 1.62 1bs7A1 LEU 149 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1bs7A1 LEU 149 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1bs7A1 LYS 150 H 0.02 0.08 -0.18 -0.55 8.42 7.79 1bs7A1 LYS 150 HA 0.02 0.06 0.42 -0.75 4.32 4.07 1bs7A1 LYS 150 HB2 0.03 -0.10 0.17 -0.04 1.87 1.93 1bs7A1 LYS 150 HB3 0.04 0.10 0.11 -0.04 1.79 2.00 1bs7A1 LYS 150 HG2 0.06 0.01 0.06 -0.04 1.46 1.55 1bs7A1 LYS 150 HG3 0.05 0.02 0.06 -0.04 1.46 1.55 1bs7A1 LYS 150 HD2 0.04 0.04 0.05 -0.04 1.69 1.78 1bs7A1 LYS 150 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1bs7A1 LYS 150 HE2 0.03 -0.00 0.06 -0.04 2.99 3.04 1bs7A1 LYS 150 HE3 0.02 0.03 0.03 -0.04 2.99 3.04 1bs7A1 GLN 151 H 0.01 0.51 -0.32 -0.55 8.47 8.12 1bs7A1 GLN 151 HA 0.00 -0.01 0.12 -0.75 4.36 3.72 1bs7A1 GLN 151 HB2 -0.01 0.08 0.03 -0.04 2.15 2.21 1bs7A1 GLN 151 HB3 -0.02 -0.04 -0.15 -0.04 2.02 1.77 1bs7A1 GLN 151 HG2 0.00 0.05 -0.08 -0.04 2.40 2.33 1bs7A1 GLN 151 HG3 0.01 0.27 -0.36 -0.04 2.39 2.27 1bs7A1 GLN 151 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 1bs7A1 GLN 151 HE22 -0.00 0.43 -0.26 -0.04 7.69 7.81 1bs7A1 GLN 152 H 0.00 0.56 -0.06 -0.55 8.47 8.42 1bs7A1 GLN 152 HA -0.01 0.01 0.45 -0.75 4.36 4.06 1bs7A1 GLN 152 HB2 0.00 0.16 0.22 -0.04 2.15 2.49 1bs7A1 GLN 152 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1bs7A1 GLN 152 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1bs7A1 GLN 152 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 1bs7A1 GLN 152 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.92 1bs7A1 GLN 152 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1bs7A1 ARG 153 H 0.01 0.47 -0.21 -0.55 8.46 8.17 1bs7A1 ARG 153 HA 0.01 -0.03 0.15 -0.75 4.34 3.72 1bs7A1 ARG 153 HB2 0.02 0.15 0.20 -0.04 1.90 2.22 1bs7A1 ARG 153 HB3 0.01 -0.04 0.09 -0.04 1.80 1.83 1bs7A1 ARG 153 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 1bs7A1 ARG 153 HG3 0.01 0.38 0.13 -0.04 1.67 2.14 1bs7A1 ARG 153 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1bs7A1 ARG 153 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.17 1bs7A1 ILE 154 H 0.01 0.46 -0.13 -0.55 8.25 8.04 1bs7A1 ILE 154 HA 0.02 -0.04 0.16 -0.75 4.18 3.55 1bs7A1 ILE 154 HB -0.01 0.17 0.16 -0.04 1.89 2.16 1bs7A1 ILE 154 HG12 0.06 -0.04 -0.00 -0.04 1.49 1.46 1bs7A1 ILE 154 HG13 0.04 0.16 0.07 -0.04 1.21 1.44 1bs7A1 ILE 154 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1bs7A1 ILE 154 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.78 1bs7A1 ARG 155 H -0.01 0.62 -0.13 -0.55 8.46 8.39 1bs7A1 ARG 155 HA -0.02 -0.04 0.27 -0.75 4.34 3.80 1bs7A1 ARG 155 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.87 1bs7A1 ARG 155 HB3 -0.01 0.23 0.23 -0.04 1.80 2.21 1bs7A1 ARG 155 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1bs7A1 ARG 155 HG3 -0.00 -0.03 -0.17 -0.04 1.67 1.42 1bs7A1 ARG 155 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1bs7A1 ARG 155 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1bs7A1 GLN 156 H 0.00 0.49 -0.07 -0.55 8.47 8.35 1bs7A1 GLN 156 HA 0.00 -0.02 0.28 -0.75 4.36 3.87 1bs7A1 GLN 156 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 1bs7A1 GLN 156 HB3 0.00 -0.06 0.06 -0.04 2.02 1.99 1bs7A1 GLN 156 HG2 0.00 0.12 0.07 -0.04 2.40 2.55 1bs7A1 GLN 156 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1bs7A1 GLN 156 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.86 1bs7A1 GLN 156 HE22 0.00 -0.04 -0.13 -0.04 7.69 7.49 1bs7A1 LYS 157 H 0.01 0.51 -0.02 -0.55 8.42 8.35 1bs7A1 LYS 157 HA 0.01 -0.03 0.22 -0.75 4.32 3.76 1bs7A1 LYS 157 HB2 0.01 0.11 0.07 -0.04 1.87 2.02 1bs7A1 LYS 157 HB3 0.01 -0.02 0.05 -0.04 1.79 1.80 1bs7A1 LYS 157 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1bs7A1 LYS 157 HG3 0.01 0.29 -0.05 -0.04 1.46 1.67 1bs7A1 LYS 157 HD2 0.02 -0.07 -0.09 -0.04 1.69 1.51 1bs7A1 LYS 157 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1bs7A1 LYS 157 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 1bs7A1 LYS 157 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1bs7A1 VAL 158 H 0.00 0.43 -0.41 -0.55 8.24 7.70 1bs7A1 VAL 158 HA -0.00 0.07 0.28 -0.75 4.13 3.73 1bs7A1 VAL 158 HB -0.01 0.10 0.13 -0.04 2.12 2.31 1bs7A1 VAL 158 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 1bs7A1 VAL 158 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.88 1bs7A1 GLU 159 H 0.01 0.53 0.10 -0.55 8.60 8.69 1bs7A1 GLU 159 HA 0.03 0.00 0.44 -0.75 4.29 4.00 1bs7A1 GLU 159 HB2 0.01 0.11 0.23 -0.04 2.09 2.40 1bs7A1 GLU 159 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 1bs7A1 GLU 159 HG2 0.01 -0.03 0.09 -0.04 2.34 2.38 1bs7A1 GLU 159 HG3 0.01 0.14 0.11 -0.04 2.34 2.56 1bs7A1 LYS 160 H 0.01 0.62 -0.19 -0.55 8.42 8.31 1bs7A1 LYS 160 HA 0.01 -0.05 0.23 -0.75 4.32 3.75 1bs7A1 LYS 160 HB2 0.01 0.09 0.06 -0.04 1.87 1.98 1bs7A1 LYS 160 HB3 0.01 0.19 0.16 -0.04 1.79 2.11 1bs7A1 LYS 160 HG2 0.01 -0.06 0.04 -0.04 1.46 1.42 1bs7A1 LYS 160 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 1bs7A1 LYS 160 HD2 0.01 0.09 -0.21 -0.04 1.69 1.53 1bs7A1 LYS 160 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1bs7A1 LYS 160 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1bs7A1 LYS 160 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1bs7A1 LEU 161 H 0.02 0.39 -0.23 -0.55 8.37 8.01 1bs7A1 LEU 161 HA 0.02 -0.05 0.20 -0.75 4.35 3.76 1bs7A1 LEU 161 HB2 0.01 0.17 0.30 -0.04 1.64 2.08 1bs7A1 LEU 161 HB3 0.02 0.00 0.22 -0.04 1.64 1.83 1bs7A1 LEU 161 HG 0.01 -0.05 -0.01 -0.04 1.64 1.55 1bs7A1 LEU 161 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1bs7A1 LEU 161 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1bs7A1 ASP 162 H 0.05 0.66 0.14 -0.55 8.40 8.70 1bs7A1 ASP 162 HA 0.07 -0.06 0.33 -0.75 4.63 4.22 1bs7A1 ASP 162 HB2 0.06 0.10 0.14 -0.04 2.71 2.97 1bs7A1 ASP 162 HB3 0.06 -0.08 0.09 -0.04 2.70 2.72 1bs7A1 ARG 163 H 0.02 0.72 -0.28 -0.55 8.46 8.37 1bs7A1 ARG 163 HA 0.01 -0.07 0.45 -0.75 4.34 3.98 1bs7A1 ARG 163 HB2 0.01 0.09 0.06 -0.04 1.90 2.03 1bs7A1 ARG 163 HB3 0.01 0.08 0.22 -0.04 1.80 2.07 1bs7A1 ARG 163 HG2 0.01 -0.02 0.05 -0.04 1.67 1.66 1bs7A1 ARG 163 HG3 0.01 -0.05 0.09 -0.04 1.67 1.67 1bs7A1 ARG 163 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1bs7A1 ARG 163 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.11 1bs7A1 LEU 164 H 0.02 0.48 -0.05 -0.55 8.37 8.27 1bs7A1 LEU 164 HA 0.01 -0.01 0.07 -0.75 4.35 3.67 1bs7A1 LEU 164 HB2 0.02 0.22 0.05 -0.04 1.64 1.88 1bs7A1 LEU 164 HB3 0.01 -0.12 0.00 -0.04 1.64 1.49 1bs7A1 LEU 164 HG 0.01 -0.11 0.01 -0.04 1.64 1.51 1bs7A1 LEU 164 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1bs7A1 LEU 164 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1bs7A1 LYS 165 H 0.03 0.05 -0.37 -0.55 8.42 7.57 1bs7A1 LYS 165 HA 0.03 -0.06 0.42 -0.75 4.32 3.97 1bs7A1 LYS 165 HB2 0.06 -0.09 0.15 -0.04 1.87 1.95 1bs7A1 LYS 165 HB3 0.03 0.02 0.25 -0.04 1.79 2.05 1bs7A1 LYS 165 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 1bs7A1 LYS 165 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.41 1bs7A1 LYS 165 HD2 0.15 -0.01 0.04 -0.04 1.69 1.83 1bs7A1 LYS 165 HD3 0.12 -0.02 0.01 -0.04 1.68 1.75 1bs7A1 LYS 165 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.01 1bs7A1 LYS 165 HE3 0.08 0.04 -0.06 -0.04 2.99 3.02 1bs7A1 ALA 166 H 0.01 0.25 0.02 -0.55 8.40 8.13 1bs7A1 ALA 166 HA 0.00 -0.10 0.61 -0.75 4.34 4.10 1bs7A1 ALA 166 HB3 0.00 -0.00 0.16 -0.04 1.41 1.52 1bs7A1 ARG 167 H 0.01 -0.02 0.18 -0.55 8.46 8.08 1bs7A1 ARG 167 HA 0.01 0.19 0.61 -0.75 4.34 4.39 1bs7A1 ARG 167 HB2 0.01 0.53 0.16 -0.04 1.90 2.56 1bs7A1 ARG 167 HB3 0.01 -0.10 0.18 -0.04 1.80 1.85 1bs7A1 ARG 167 HG2 0.01 0.00 -0.10 -0.04 1.67 1.54 1bs7A1 ARG 167 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 1bs7A1 ARG 167 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.08 1bs7A1 ARG 167 HD3 0.01 -0.23 -0.16 -0.04 3.22 2.79 1bs7A1 ALA 168 H 0.01 -0.01 0.06 -0.55 8.40 7.91 1bs7A1 ALA 168 HA 0.00 0.01 0.15 -0.75 4.34 3.75 1bs7A1 ALA 168 HB3 0.00 0.08 -0.29 -0.04 1.41 1.17