============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 1 0.840 -1.261 4.657 -23.419 -99.200 -91.000 PHE 2 1.000 2.330 -0.024 -15.859 -99.200 -91.000 PHE 21 1.000 -9.161 2.108 9.165 -99.200 -91.000 PHE 30 1.000 -0.077 -1.545 7.942 -99.200 -91.000 PHE 47 1.000 -6.565 3.398 3.461 -99.200 -91.000 TYR 52 0.840 -2.242 1.883 -12.704 -99.200 -91.000 PHE 83 1.000 -1.836 7.628 1.898 -99.200 -91.000 PHE 101 1.000 3.248 2.552 -3.783 -99.200 -91.000 PHE 102 1.000 6.650 -3.044 -10.559 -99.200 -91.000 HIS 109 0.900 7.712 -16.143 5.545 -99.200 -91.000 PHE 115 1.000 2.339 -2.816 -1.567 -99.200 -91.000 TYR 120 0.840 14.969 0.130 -13.375 -99.200 -91.000 TYR 123 0.840 15.148 4.138 -1.791 -99.200 -91.000 PHE 124 1.000 11.670 -4.629 -2.337 -99.200 -91.000 PHE 134 1.000 5.409 -1.120 13.313 -99.200 -91.000 PHE 151 1.000 4.065 -3.871 3.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0sA9 TYR 1 HA 0.02 -0.05 0.07 -0.75 4.56 3.85 1j0sA9 TYR 1 HB2 0.09 0.16 -0.17 -0.04 3.06 3.09 1j0sA9 TYR 1 HB3 0.04 -0.06 0.02 -0.04 2.98 2.94 1j0sA9 TYR 1 HD2 0.05 0.14 -0.26 -0.04 7.15 7.04 1j0sA9 TYR 1 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1j0sA9 PHE 2 H 0.38 0.44 0.07 -0.55 8.34 8.67 1j0sA9 PHE 2 HA 0.13 0.09 0.47 -0.75 4.62 4.55 1j0sA9 PHE 2 HB2 0.06 0.25 0.20 -0.04 3.15 3.63 1j0sA9 PHE 2 HB3 0.17 -0.17 -0.04 -0.04 3.06 2.98 1j0sA9 PHE 2 HD2 0.12 0.07 0.11 -0.04 7.28 7.54 1j0sA9 PHE 2 HE2 0.07 0.15 -0.24 -0.04 7.38 7.31 1j0sA9 PHE 2 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 1j0sA9 GLY 3 H 0.44 0.28 0.27 -0.55 8.43 8.88 1j0sA9 GLY 3 HA2 0.22 0.21 0.99 -0.51 4.01 4.92 1j0sA9 GLY 3 HA3 0.16 0.04 0.31 -0.51 4.01 4.01 1j0sA9 LYS 4 H 0.05 0.14 0.17 -0.55 8.42 8.23 1j0sA9 LYS 4 HA -0.30 0.07 0.73 -0.75 4.32 4.07 1j0sA9 LYS 4 HB2 -0.10 0.08 0.21 -0.04 1.87 2.03 1j0sA9 LYS 4 HB3 -0.07 -0.03 0.16 -0.04 1.79 1.81 1j0sA9 LYS 4 HG2 -0.30 0.01 -0.08 -0.04 1.46 1.04 1j0sA9 LYS 4 HG3 -0.25 0.08 0.01 -0.04 1.46 1.26 1j0sA9 LYS 4 HD2 -0.11 -0.03 -0.07 -0.04 1.69 1.43 1j0sA9 LYS 4 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 1j0sA9 LYS 4 HE2 -0.07 0.10 -0.43 -0.04 2.99 2.55 1j0sA9 LYS 4 HE3 -0.08 -0.21 -0.26 -0.04 2.99 2.40 1j0sA9 LEU 5 H -0.09 0.33 0.52 -0.55 8.37 8.57 1j0sA9 LEU 5 HA 0.00 0.03 0.46 -0.75 4.35 4.09 1j0sA9 LEU 5 HB2 0.04 -0.14 -0.47 -0.04 1.64 1.03 1j0sA9 LEU 5 HB3 -0.00 -0.01 -0.08 -0.04 1.64 1.51 1j0sA9 LEU 5 HG 0.03 -0.03 -0.04 -0.04 1.64 1.55 1j0sA9 LEU 5 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 1j0sA9 LEU 5 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1j0sA9 GLU 6 H -0.07 0.50 0.15 -0.55 8.60 8.63 1j0sA9 GLU 6 HA -0.04 0.04 0.40 -0.75 4.29 3.94 1j0sA9 GLU 6 HB2 -0.01 -0.02 -0.06 -0.04 2.09 1.96 1j0sA9 GLU 6 HB3 -0.01 0.22 0.12 -0.04 1.99 2.28 1j0sA9 GLU 6 HG2 -0.00 -0.06 -0.42 -0.04 2.34 1.81 1j0sA9 GLU 6 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.26 1j0sA9 SER 7 H -0.04 0.19 0.11 -0.55 8.46 8.17 1j0sA9 SER 7 HA -0.03 0.15 1.04 -0.75 4.49 4.89 1j0sA9 SER 7 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.90 1j0sA9 SER 7 HB3 -0.02 0.00 0.10 -0.04 3.93 3.97 1j0sA9 LYS 8 H 0.01 0.70 0.40 -0.55 8.42 8.97 1j0sA9 LYS 8 HA 0.01 0.14 0.71 -0.75 4.32 4.42 1j0sA9 LYS 8 HB2 0.01 -0.07 0.18 -0.04 1.87 1.95 1j0sA9 LYS 8 HB3 0.00 0.05 -0.16 -0.04 1.79 1.65 1j0sA9 LYS 8 HG2 0.01 0.03 -0.17 -0.04 1.46 1.29 1j0sA9 LYS 8 HG3 0.02 0.00 -0.24 -0.04 1.46 1.21 1j0sA9 LYS 8 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 1j0sA9 LYS 8 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 1j0sA9 LYS 8 HE2 0.03 -0.01 -0.19 -0.04 2.99 2.78 1j0sA9 LYS 8 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 1j0sA9 LEU 9 H 0.01 0.20 0.21 -0.55 8.37 8.24 1j0sA9 LEU 9 HA 0.02 0.12 1.00 -0.75 4.35 4.74 1j0sA9 LEU 9 HB2 0.00 0.04 0.18 -0.04 1.64 1.82 1j0sA9 LEU 9 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.54 1j0sA9 LEU 9 HG 0.01 -0.07 -0.16 -0.04 1.64 1.38 1j0sA9 LEU 9 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1j0sA9 LEU 9 HD23 -0.00 0.04 -0.32 -0.04 0.89 0.57 1j0sA9 SER 10 H 0.03 0.34 0.24 -0.55 8.46 8.53 1j0sA9 SER 10 HA 0.03 0.13 1.09 -0.75 4.49 4.97 1j0sA9 SER 10 HB2 0.07 -0.05 -0.05 -0.04 3.95 3.88 1j0sA9 SER 10 HB3 0.05 0.10 -0.03 -0.04 3.93 4.00 1j0sA9 VAL 11 H 0.03 0.54 0.16 -0.55 8.24 8.42 1j0sA9 VAL 11 HA -0.00 0.04 0.64 -0.75 4.13 4.05 1j0sA9 VAL 11 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 1j0sA9 VAL 11 HG13 0.04 0.00 -0.11 -0.04 0.97 0.86 1j0sA9 VAL 11 HG23 0.01 0.02 -0.13 -0.04 0.95 0.80 1j0sA9 ILE 12 H 0.04 0.14 0.25 -0.55 8.25 8.13 1j0sA9 ILE 12 HA 0.17 0.33 1.03 -0.75 4.18 4.96 1j0sA9 ILE 12 HB 0.16 -0.10 0.21 -0.04 1.89 2.12 1j0sA9 ILE 12 HG12 0.18 0.04 -0.17 -0.04 1.49 1.50 1j0sA9 ILE 12 HG13 0.10 0.10 -0.12 -0.04 1.21 1.25 1j0sA9 ILE 12 HG23 0.40 -0.00 -0.17 -0.04 0.93 1.11 1j0sA9 ILE 12 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.92 1j0sA9 ARG 13 H 0.18 0.79 0.37 -0.55 8.46 9.25 1j0sA9 ARG 13 HA 0.23 0.32 1.03 -0.75 4.34 5.17 1j0sA9 ARG 13 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1j0sA9 ARG 13 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 1j0sA9 ARG 13 HG2 0.11 0.12 -0.17 -0.04 1.67 1.69 1j0sA9 ARG 13 HG3 0.08 -0.06 -0.26 -0.04 1.67 1.39 1j0sA9 ARG 13 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.09 1j0sA9 ARG 13 HD3 0.05 0.01 -0.14 -0.04 3.22 3.10 1j0sA9 ASN 14 H -0.03 0.20 0.03 -0.55 8.53 8.17 1j0sA9 ASN 14 HA -0.24 0.34 0.91 -0.75 4.76 5.01 1j0sA9 ASN 14 HB2 -1.43 0.05 -0.12 -0.04 2.88 1.34 1j0sA9 ASN 14 HB3 -0.36 -0.22 -0.01 -0.04 2.79 2.16 1j0sA9 ASN 14 HD21 -0.37 0.03 -0.05 -0.04 7.03 6.60 1j0sA9 ASN 14 HD22 -0.30 0.12 -0.04 -0.04 7.74 7.47 1j0sA9 LEU 15 H -0.21 0.29 0.16 -0.55 8.37 8.05 1j0sA9 LEU 15 HA -0.12 0.13 0.39 -0.75 4.35 3.99 1j0sA9 LEU 15 HB2 -0.09 -0.03 0.06 -0.04 1.64 1.54 1j0sA9 LEU 15 HB3 -0.09 -0.00 0.05 -0.04 1.64 1.55 1j0sA9 LEU 15 HG -0.10 -0.15 -0.22 -0.04 1.64 1.13 1j0sA9 LEU 15 HD13 -0.16 0.01 0.00 -0.04 0.93 0.74 1j0sA9 LEU 15 HD23 -0.22 0.04 0.17 -0.04 0.89 0.84 1j0sA9 ASN 16 H -0.13 0.00 -0.46 -0.55 8.53 7.39 1j0sA9 ASN 16 HA -0.08 0.21 0.55 -0.75 4.76 4.68 1j0sA9 ASN 16 HB2 -0.14 -0.03 0.01 -0.04 2.88 2.67 1j0sA9 ASN 16 HB3 -0.06 -0.03 -0.02 -0.04 2.79 2.64 1j0sA9 ASN 16 HD21 -0.17 -0.05 -0.12 -0.04 7.03 6.65 1j0sA9 ASN 16 HD22 -0.16 0.02 -0.04 -0.04 7.74 7.53 1j0sA9 ASP 17 H -0.06 0.44 -0.63 -0.55 8.40 7.60 1j0sA9 ASP 17 HA -0.01 0.09 0.27 -0.75 4.63 4.22 1j0sA9 ASP 17 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1j0sA9 ASP 17 HB3 -0.03 0.00 -0.20 -0.04 2.70 2.43 1j0sA9 GLN 18 H 0.00 -0.17 -0.64 -0.55 8.47 7.11 1j0sA9 GLN 18 HA 0.07 0.17 0.53 -0.75 4.36 4.38 1j0sA9 GLN 18 HB2 0.15 -0.09 -0.23 -0.04 2.15 1.94 1j0sA9 GLN 18 HB3 0.16 -0.05 -0.38 -0.04 2.02 1.71 1j0sA9 GLN 18 HG2 0.03 -0.04 -0.15 -0.04 2.40 2.19 1j0sA9 GLN 18 HG3 0.01 0.26 -0.27 -0.04 2.39 2.34 1j0sA9 GLN 18 HE21 0.02 -0.12 0.02 -0.04 6.97 6.84 1j0sA9 GLN 18 HE22 0.01 0.08 0.02 -0.04 7.69 7.75 1j0sA9 VAL 19 H 0.20 0.53 0.07 -0.55 8.24 8.49 1j0sA9 VAL 19 HA 0.28 0.35 1.09 -0.75 4.13 5.09 1j0sA9 VAL 19 HB 0.24 0.05 0.04 -0.04 2.12 2.40 1j0sA9 VAL 19 HG13 0.10 0.03 0.01 -0.04 0.97 1.07 1j0sA9 VAL 19 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 1j0sA9 LEU 20 H 0.24 0.57 0.29 -0.55 8.37 8.92 1j0sA9 LEU 20 HA -0.48 0.05 0.49 -0.75 4.35 3.66 1j0sA9 LEU 20 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 1j0sA9 LEU 20 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.62 1j0sA9 LEU 20 HG 0.05 0.04 -0.16 -0.04 1.64 1.52 1j0sA9 LEU 20 HD13 -1.32 -0.02 -0.24 -0.04 0.93 -0.69 1j0sA9 LEU 20 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1j0sA9 PHE 21 H 0.03 0.80 0.47 -0.55 8.34 9.09 1j0sA9 PHE 21 HA 0.09 0.08 0.78 -0.75 4.62 4.82 1j0sA9 PHE 21 HB2 0.00 0.05 -0.04 -0.04 3.15 3.13 1j0sA9 PHE 21 HB3 0.03 0.01 -0.05 -0.04 3.06 3.00 1j0sA9 PHE 21 HD2 -0.02 0.06 -0.17 -0.04 7.28 7.11 1j0sA9 PHE 21 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 1j0sA9 PHE 21 HZ -0.06 -0.06 -0.05 -0.04 7.32 7.11 1j0sA9 ILE 22 H 0.30 0.15 0.17 -0.55 8.25 8.31 1j0sA9 ILE 22 HA -0.05 0.35 0.91 -0.75 4.18 4.63 1j0sA9 ILE 22 HB -0.07 -0.02 0.06 -0.04 1.89 1.81 1j0sA9 ILE 22 HG12 -0.68 -0.05 -0.26 -0.04 1.49 0.46 1j0sA9 ILE 22 HG13 -1.05 -0.01 -0.10 -0.04 1.21 0.02 1j0sA9 ILE 22 HG23 -0.24 -0.06 -0.09 -0.04 0.93 0.50 1j0sA9 ILE 22 HD13 -1.03 -0.01 -0.42 -0.04 0.88 -0.62 1j0sA9 ASP 23 H -0.05 0.20 0.18 -0.55 8.40 8.18 1j0sA9 ASP 23 HA 0.03 0.28 0.88 -0.75 4.63 5.07 1j0sA9 ASP 23 HB2 0.03 0.15 0.03 -0.04 2.71 2.87 1j0sA9 ASP 23 HB3 0.00 -0.19 0.05 -0.04 2.70 2.52 1j0sA9 GLN 24 H 0.00 0.20 0.15 -0.55 8.47 8.28 1j0sA9 GLN 24 HA -0.01 0.12 0.39 -0.75 4.36 4.10 1j0sA9 GLN 24 HB2 0.00 -0.03 0.14 -0.04 2.15 2.22 1j0sA9 GLN 24 HB3 -0.00 0.06 0.02 -0.04 2.02 2.05 1j0sA9 GLN 24 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 1j0sA9 GLN 24 HG3 0.00 -0.00 0.08 -0.04 2.39 2.42 1j0sA9 GLN 24 HE21 -0.00 0.01 0.03 -0.04 6.97 6.96 1j0sA9 GLN 24 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1j0sA9 GLY 25 H -0.01 -0.04 -0.53 -0.55 8.43 7.30 1j0sA9 GLY 25 HA2 -0.02 0.26 0.75 -0.51 4.01 4.49 1j0sA9 GLY 25 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 1j0sA9 ASN 26 H -0.07 0.47 -0.43 -0.55 8.53 7.96 1j0sA9 ASN 26 HA -0.27 0.04 0.27 -0.75 4.76 4.05 1j0sA9 ASN 26 HB2 -0.21 -0.03 0.16 -0.04 2.88 2.75 1j0sA9 ASN 26 HB3 -0.11 0.02 -0.05 -0.04 2.79 2.61 1j0sA9 ASN 26 HD21 0.18 -0.13 0.21 -0.04 7.03 7.24 1j0sA9 ASN 26 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 1j0sA9 ARG 27 H -0.05 -0.16 -0.56 -0.55 8.46 7.13 1j0sA9 ARG 27 HA 0.08 0.25 0.72 -0.75 4.34 4.64 1j0sA9 ARG 27 HB2 0.02 -0.16 -0.01 -0.04 1.90 1.71 1j0sA9 ARG 27 HB3 0.04 0.06 -0.05 -0.04 1.80 1.81 1j0sA9 ARG 27 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1j0sA9 ARG 27 HG3 0.02 0.34 -0.11 -0.04 1.67 1.88 1j0sA9 ARG 27 HD2 0.00 -0.30 -0.07 -0.04 3.22 2.81 1j0sA9 ARG 27 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1j0sA9 PRO 28 HA 0.03 0.14 0.49 -0.51 4.44 4.59 1j0sA9 PRO 28 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 1j0sA9 PRO 28 HB3 0.26 0.02 0.06 -0.04 2.02 2.32 1j0sA9 PRO 28 HG2 0.05 -0.19 0.34 -0.04 2.03 2.19 1j0sA9 PRO 28 HG3 0.04 0.10 0.13 -0.04 2.03 2.26 1j0sA9 PRO 28 HD2 0.09 0.05 0.24 -0.04 3.68 4.02 1j0sA9 PRO 28 HD3 0.30 0.22 0.25 -0.04 3.65 4.39 1j0sA9 LEU 29 H 0.02 0.68 0.46 -0.55 8.37 8.98 1j0sA9 LEU 29 HA 0.11 0.38 1.00 -0.75 4.35 5.08 1j0sA9 LEU 29 HB2 0.09 -0.01 -0.11 -0.04 1.64 1.57 1j0sA9 LEU 29 HB3 0.12 -0.06 -0.04 -0.04 1.64 1.61 1j0sA9 LEU 29 HG 0.05 0.23 -0.10 -0.04 1.64 1.78 1j0sA9 LEU 29 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.81 1j0sA9 LEU 29 HD23 0.06 0.01 -0.48 -0.04 0.89 0.45 1j0sA9 PHE 30 H 0.34 0.41 0.25 -0.55 8.34 8.78 1j0sA9 PHE 30 HA 0.19 0.21 0.85 -0.75 4.62 5.12 1j0sA9 PHE 30 HB2 0.27 0.04 0.11 -0.04 3.15 3.53 1j0sA9 PHE 30 HB3 0.16 -0.10 -0.15 -0.04 3.06 2.93 1j0sA9 PHE 30 HD2 0.21 0.04 -0.37 -0.04 7.28 7.12 1j0sA9 PHE 30 HE2 0.27 0.06 -0.32 -0.04 7.38 7.35 1j0sA9 PHE 30 HZ 0.31 0.04 -0.24 -0.04 7.32 7.39 1j0sA9 GLU 31 H 0.25 0.78 0.30 -0.55 8.60 9.38 1j0sA9 GLU 31 HA 0.09 0.06 0.67 -0.75 4.29 4.35 1j0sA9 GLU 31 HB2 -0.00 0.04 -0.08 -0.04 2.09 2.01 1j0sA9 GLU 31 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 1j0sA9 GLU 31 HG2 0.07 0.12 0.17 -0.04 2.34 2.66 1j0sA9 GLU 31 HG3 0.08 -0.06 -0.39 -0.04 2.34 1.93 1j0sA9 ASP 32 H 0.01 0.10 0.15 -0.55 8.40 8.11 1j0sA9 ASP 32 HA 0.03 0.07 0.50 -0.75 4.63 4.48 1j0sA9 ASP 32 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1j0sA9 ASP 32 HB3 0.00 0.06 0.10 -0.04 2.70 2.82 1j0sA9 MET 33 H -0.00 0.22 0.11 -0.55 8.47 8.24 1j0sA9 MET 33 HA -0.12 0.12 0.89 -0.75 4.52 4.67 1j0sA9 MET 33 HB2 0.03 -0.00 0.09 -0.04 2.15 2.23 1j0sA9 MET 33 HB3 0.01 0.06 -0.03 -0.04 2.03 2.03 1j0sA9 MET 33 HG2 -0.20 0.06 -0.07 -0.04 2.63 2.38 1j0sA9 MET 33 HG3 0.16 0.03 -0.13 -0.04 2.56 2.58 1j0sA9 MET 33 HE3 0.00 -0.01 -0.12 -0.04 2.10 1.93 1j0sA9 THR 34 H -0.07 0.12 -0.03 -0.55 8.28 7.75 1j0sA9 THR 34 HA -0.02 0.30 0.92 -0.75 4.39 4.84 1j0sA9 THR 34 HB -0.02 -0.07 0.06 -0.04 4.32 4.24 1j0sA9 THR 34 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.05 1j0sA9 ASP 35 H -0.04 0.12 0.11 -0.55 8.40 8.05 1j0sA9 ASP 35 HA -0.03 0.01 0.33 -0.75 4.63 4.19 1j0sA9 ASP 35 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.74 1j0sA9 ASP 35 HB3 -0.05 0.01 -0.02 -0.04 2.70 2.60 1j0sA9 SER 36 H -0.02 0.06 -0.19 -0.55 8.46 7.77 1j0sA9 SER 36 HA -0.01 0.21 0.34 -0.75 4.49 4.27 1j0sA9 SER 36 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.93 1j0sA9 SER 36 HB3 -0.01 0.09 0.03 -0.04 3.93 4.00 1j0sA9 ASP 37 H -0.01 0.08 -0.08 -0.55 8.40 7.84 1j0sA9 ASP 37 HA -0.00 0.11 0.36 -0.75 4.63 4.34 1j0sA9 ASP 37 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1j0sA9 ASP 37 HB3 -0.01 0.00 -0.04 -0.04 2.70 2.61 1j0sA9 CYS 38 H -0.01 0.06 -0.86 -0.55 8.50 7.15 1j0sA9 CYS 38 HA -0.00 0.15 0.59 -0.75 4.58 4.57 1j0sA9 CYS 38 HB2 -0.01 -0.19 -0.01 -0.04 2.97 2.72 1j0sA9 CYS 38 HB3 -0.00 0.10 -0.08 -0.04 2.97 2.95 1j0sA9 ARG 39 H -0.00 0.40 -0.09 -0.55 8.46 8.21 1j0sA9 ARG 39 HA 0.00 0.05 0.32 -0.75 4.34 3.96 1j0sA9 ARG 39 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 1j0sA9 ARG 39 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 1j0sA9 ARG 39 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1j0sA9 ARG 39 HG3 -0.00 0.09 0.28 -0.04 1.67 2.00 1j0sA9 ARG 39 HD2 -0.00 -0.04 0.09 -0.04 3.22 3.23 1j0sA9 ARG 39 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1j0sA9 ASP 40 H 0.00 0.16 -0.27 -0.55 8.40 7.74 1j0sA9 ASP 40 HA 0.00 0.06 0.40 -0.75 4.63 4.34 1j0sA9 ASP 40 HB2 0.00 0.05 -0.02 -0.04 2.71 2.70 1j0sA9 ASP 40 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 1j0sA9 ASN 41 H 0.00 0.17 -0.68 -0.55 8.53 7.48 1j0sA9 ASN 41 HA 0.00 0.16 0.83 -0.75 4.76 5.00 1j0sA9 ASN 41 HB2 0.00 -0.02 0.08 -0.04 2.88 2.91 1j0sA9 ASN 41 HB3 0.00 -0.05 0.22 -0.04 2.79 2.92 1j0sA9 ASN 41 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1j0sA9 ASN 41 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.64 1j0sA9 ALA 42 H 0.01 0.37 -0.13 -0.55 8.40 8.10 1j0sA9 ALA 42 HA 0.01 0.05 0.68 -0.75 4.34 4.33 1j0sA9 ALA 42 HB3 0.01 -0.05 -0.16 -0.04 1.41 1.18 1j0sA9 PRO 43 HA 0.01 0.15 0.55 -0.51 4.44 4.64 1j0sA9 PRO 43 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 1j0sA9 PRO 43 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1j0sA9 PRO 43 HG2 0.03 -0.06 0.10 -0.04 2.03 2.05 1j0sA9 PRO 43 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1j0sA9 PRO 43 HD2 0.03 0.04 0.21 -0.04 3.68 3.93 1j0sA9 PRO 43 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 1j0sA9 ARG 44 H 0.04 0.05 0.00 -0.55 8.46 8.00 1j0sA9 ARG 44 HA 0.07 -0.08 0.32 -0.75 4.34 3.90 1j0sA9 ARG 44 HB2 0.03 0.05 -0.53 -0.04 1.90 1.41 1j0sA9 ARG 44 HB3 0.02 0.06 0.17 -0.04 1.80 2.02 1j0sA9 ARG 44 HG2 0.09 -0.05 -0.06 -0.04 1.67 1.61 1j0sA9 ARG 44 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 1j0sA9 ARG 44 HD2 0.04 -0.03 -0.10 -0.04 3.22 3.09 1j0sA9 ARG 44 HD3 0.03 0.05 -0.08 -0.04 3.22 3.18 1j0sA9 THR 45 H -0.00 0.13 0.03 -0.55 8.28 7.88 1j0sA9 THR 45 HA -0.04 0.09 0.68 -0.75 4.39 4.36 1j0sA9 THR 45 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 1j0sA9 THR 45 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1j0sA9 ILE 46 H -0.11 0.09 0.04 -0.55 8.25 7.72 1j0sA9 ILE 46 HA -0.63 0.08 0.43 -0.75 4.18 3.30 1j0sA9 ILE 46 HB -0.17 -0.05 0.11 -0.04 1.89 1.74 1j0sA9 ILE 46 HG12 -0.89 0.03 0.24 -0.04 1.49 0.83 1j0sA9 ILE 46 HG13 -0.28 -0.03 0.18 -0.04 1.21 1.04 1j0sA9 ILE 46 HG23 -0.08 0.07 -0.17 -0.04 0.93 0.72 1j0sA9 ILE 46 HD13 -0.12 0.05 0.25 -0.04 0.88 1.02 1j0sA9 PHE 47 H -0.68 0.07 0.17 -0.55 8.34 7.35 1j0sA9 PHE 47 HA -0.07 0.07 0.65 -0.75 4.62 4.52 1j0sA9 PHE 47 HB2 -0.02 -0.03 -0.05 -0.04 3.15 3.01 1j0sA9 PHE 47 HB3 -0.01 0.13 -0.39 -0.04 3.06 2.74 1j0sA9 PHE 47 HD2 -0.11 0.00 -0.03 -0.04 7.28 7.11 1j0sA9 PHE 47 HE2 -0.23 -0.02 -0.16 -0.04 7.38 6.93 1j0sA9 PHE 47 HZ -0.28 -0.23 -0.18 -0.04 7.32 6.60 1j0sA9 ILE 48 H 0.14 0.42 0.36 -0.55 8.25 8.62 1j0sA9 ILE 48 HA 0.05 0.04 0.57 -0.75 4.18 4.09 1j0sA9 ILE 48 HB 0.05 -0.00 0.13 -0.04 1.89 2.03 1j0sA9 ILE 48 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.43 1j0sA9 ILE 48 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 1j0sA9 ILE 48 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1j0sA9 ILE 48 HD13 0.05 0.03 0.04 -0.04 0.88 0.95 1j0sA9 ILE 49 H 0.05 0.65 0.47 -0.55 8.25 8.87 1j0sA9 ILE 49 HA 0.09 0.36 1.08 -0.75 4.18 4.95 1j0sA9 ILE 49 HB 0.07 0.00 0.11 -0.04 1.89 2.02 1j0sA9 ILE 49 HG12 0.08 0.01 0.06 -0.04 1.49 1.60 1j0sA9 ILE 49 HG13 0.09 -0.02 -0.03 -0.04 1.21 1.21 1j0sA9 ILE 49 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.79 1j0sA9 ILE 49 HD13 0.13 -0.00 -0.25 -0.04 0.88 0.72 1j0sA9 SER 50 H 0.09 0.61 0.31 -0.55 8.46 8.91 1j0sA9 SER 50 HA -0.03 0.09 0.97 -0.75 4.49 4.77 1j0sA9 SER 50 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 1j0sA9 SER 50 HB3 0.08 -0.03 0.08 -0.04 3.93 4.02 1j0sA9 MET 51 H -0.04 0.60 0.24 -0.55 8.47 8.73 1j0sA9 MET 51 HA 0.09 0.26 0.94 -0.75 4.52 5.06 1j0sA9 MET 51 HB2 0.00 0.20 0.28 -0.04 2.15 2.58 1j0sA9 MET 51 HB3 0.02 -0.01 0.01 -0.04 2.03 2.01 1j0sA9 MET 51 HG2 0.04 0.04 -0.05 -0.04 2.63 2.62 1j0sA9 MET 51 HG3 0.06 -0.09 -0.11 -0.04 2.56 2.37 1j0sA9 MET 51 HE3 0.02 0.03 -0.04 -0.04 2.10 2.07 1j0sA9 TYR 52 H 0.23 0.69 0.26 -0.55 8.29 8.91 1j0sA9 TYR 52 HA 0.08 -0.03 1.01 -0.75 4.56 4.87 1j0sA9 TYR 52 HB2 -0.15 -0.04 0.04 -0.04 3.06 2.86 1j0sA9 TYR 52 HB3 0.04 0.07 -0.02 -0.04 2.98 3.03 1j0sA9 TYR 52 HD2 -0.05 0.08 -0.22 -0.04 7.15 6.93 1j0sA9 TYR 52 HE2 -0.07 -0.08 -0.35 -0.04 6.85 6.31 1j0sA9 LYS 53 H 0.23 0.52 0.24 -0.55 8.42 8.85 1j0sA9 LYS 53 HA 0.10 0.04 0.58 -0.75 4.32 4.29 1j0sA9 LYS 53 HB2 0.06 -0.00 -0.03 -0.04 1.87 1.85 1j0sA9 LYS 53 HB3 0.10 -0.05 0.04 -0.04 1.79 1.83 1j0sA9 LYS 53 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 1j0sA9 LYS 53 HG3 -0.00 -0.01 -0.31 -0.04 1.46 1.10 1j0sA9 LYS 53 HD2 0.01 0.12 0.04 -0.04 1.69 1.82 1j0sA9 LYS 53 HD3 0.02 -0.07 0.03 -0.04 1.68 1.62 1j0sA9 LYS 53 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 1j0sA9 LYS 53 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1j0sA9 ASP 54 H 0.05 0.16 0.25 -0.55 8.40 8.31 1j0sA9 ASP 54 HA -0.30 0.14 0.90 -0.75 4.63 4.62 1j0sA9 ASP 54 HB2 0.10 0.01 0.05 -0.04 2.71 2.82 1j0sA9 ASP 54 HB3 -0.02 0.11 0.11 -0.04 2.70 2.85 1j0sA9 SER 55 H -0.18 0.12 0.16 -0.55 8.46 8.01 1j0sA9 SER 55 HA -0.06 0.11 0.47 -0.75 4.49 4.25 1j0sA9 SER 55 HB2 -0.05 -0.00 -0.02 -0.04 3.95 3.84 1j0sA9 SER 55 HB3 -0.09 0.04 0.08 -0.04 3.93 3.93 1j0sA9 GLN 56 H -0.02 0.03 0.05 -0.55 8.47 7.98 1j0sA9 GLN 56 HA 0.00 0.18 0.65 -0.75 4.36 4.44 1j0sA9 GLN 56 HB2 0.04 0.03 0.04 -0.04 2.15 2.21 1j0sA9 GLN 56 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1j0sA9 GLN 56 HG2 0.05 -0.05 0.12 -0.04 2.40 2.48 1j0sA9 GLN 56 HG3 0.08 -0.04 -0.07 -0.04 2.39 2.32 1j0sA9 GLN 56 HE21 0.02 -0.07 0.06 -0.04 6.97 6.94 1j0sA9 GLN 56 HE22 0.04 0.02 0.04 -0.04 7.69 7.75 1j0sA9 PRO 57 HA 0.00 0.18 0.44 -0.51 4.44 4.55 1j0sA9 PRO 57 HB2 0.01 -0.02 0.23 -0.04 2.28 2.46 1j0sA9 PRO 57 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1j0sA9 PRO 57 HG2 0.02 0.00 0.01 -0.04 2.03 2.02 1j0sA9 PRO 57 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1j0sA9 PRO 57 HD2 0.02 0.06 0.10 -0.04 3.68 3.82 1j0sA9 PRO 57 HD3 0.01 0.21 0.23 -0.04 3.65 4.05 1j0sA9 ARG 58 H 0.04 0.32 -0.79 -0.55 8.46 7.48 1j0sA9 ARG 58 HA 0.06 0.15 0.89 -0.75 4.34 4.69 1j0sA9 ARG 58 HB2 0.10 -0.02 0.05 -0.04 1.90 1.99 1j0sA9 ARG 58 HB3 0.13 0.01 0.08 -0.04 1.80 1.98 1j0sA9 ARG 58 HG2 0.05 0.04 -0.26 -0.04 1.67 1.47 1j0sA9 ARG 58 HG3 0.07 -0.03 -0.07 -0.04 1.67 1.60 1j0sA9 ARG 58 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.23 1j0sA9 ARG 58 HD3 0.07 0.03 -0.01 -0.04 3.22 3.27 1j0sA9 GLY 59 H 0.03 0.15 -0.17 -0.55 8.43 7.89 1j0sA9 GLY 59 HA2 0.03 -0.05 0.26 -0.51 4.01 3.74 1j0sA9 GLY 59 HA3 0.06 0.21 0.62 -0.51 4.01 4.39 1j0sA9 MET 60 H -0.03 0.48 0.08 -0.55 8.47 8.45 1j0sA9 MET 60 HA -0.07 0.12 0.80 -0.75 4.52 4.61 1j0sA9 MET 60 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.13 1j0sA9 MET 60 HB3 -0.01 0.17 0.25 -0.04 2.03 2.40 1j0sA9 MET 60 HG2 0.02 0.03 -0.35 -0.04 2.63 2.29 1j0sA9 MET 60 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 1j0sA9 MET 60 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.98 1j0sA9 ALA 61 H -0.09 0.21 0.24 -0.55 8.40 8.21 1j0sA9 ALA 61 HA -0.15 0.33 0.79 -0.75 4.34 4.55 1j0sA9 ALA 61 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.49 1j0sA9 VAL 62 H 0.15 0.66 0.50 -0.55 8.24 9.00 1j0sA9 VAL 62 HA 0.18 0.30 0.94 -0.75 4.13 4.79 1j0sA9 VAL 62 HB 0.18 -0.11 -0.05 -0.04 2.12 2.10 1j0sA9 VAL 62 HG13 0.10 0.06 -0.27 -0.04 0.97 0.81 1j0sA9 VAL 62 HG23 0.37 0.01 -0.11 -0.04 0.95 1.17 1j0sA9 THR 63 H 0.17 0.16 0.13 -0.55 8.28 8.19 1j0sA9 THR 63 HA 0.23 0.20 0.82 -0.75 4.39 4.90 1j0sA9 THR 63 HB 0.05 0.04 -0.02 -0.04 4.32 4.35 1j0sA9 THR 63 HG23 0.03 0.04 -0.29 -0.04 1.22 0.96 1j0sA9 ILE 64 H 0.13 0.22 0.17 -0.55 8.25 8.22 1j0sA9 ILE 64 HA 0.10 0.24 0.76 -0.75 4.18 4.53 1j0sA9 ILE 64 HB -0.09 -0.03 0.13 -0.04 1.89 1.86 1j0sA9 ILE 64 HG12 0.06 0.03 -0.08 -0.04 1.49 1.46 1j0sA9 ILE 64 HG13 0.04 -0.09 -0.12 -0.04 1.21 1.00 1j0sA9 ILE 64 HG23 0.18 0.01 -0.13 -0.04 0.93 0.95 1j0sA9 ILE 64 HD13 -0.56 0.01 -0.05 -0.04 0.88 0.25 1j0sA9 SER 65 H 0.11 0.65 0.30 -0.55 8.46 8.97 1j0sA9 SER 65 HA 0.07 0.15 1.11 -0.75 4.49 5.07 1j0sA9 SER 65 HB2 0.03 -0.02 -0.13 -0.04 3.95 3.80 1j0sA9 SER 65 HB3 0.04 -0.02 -0.09 -0.04 3.93 3.82 1j0sA9 VAL 66 H -0.07 0.57 0.34 -0.55 8.24 8.52 1j0sA9 VAL 66 HA 0.07 0.06 0.79 -0.75 4.13 4.29 1j0sA9 VAL 66 HB -1.27 -0.02 0.04 -0.04 2.12 0.83 1j0sA9 VAL 66 HG13 -0.46 0.03 0.08 -0.04 0.97 0.58 1j0sA9 VAL 66 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 1j0sA9 LYS 67 H 0.08 0.27 0.21 -0.55 8.42 8.43 1j0sA9 LYS 67 HA -0.01 0.09 0.75 -0.75 4.32 4.39 1j0sA9 LYS 67 HB2 0.03 0.05 0.04 -0.04 1.87 1.96 1j0sA9 LYS 67 HB3 0.01 0.02 -0.08 -0.04 1.79 1.70 1j0sA9 LYS 67 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.29 1j0sA9 LYS 67 HG3 0.03 0.04 -0.36 -0.04 1.46 1.12 1j0sA9 LYS 67 HD2 0.01 0.03 -0.07 -0.04 1.69 1.61 1j0sA9 LYS 67 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 1j0sA9 LYS 67 HE2 0.02 0.02 -0.10 -0.04 2.99 2.90 1j0sA9 LYS 67 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 1j0sA9 CYS 68 H -0.01 0.08 -0.19 -0.55 8.50 7.83 1j0sA9 CYS 68 HA 0.01 0.12 0.37 -0.75 4.58 4.33 1j0sA9 CYS 68 HB2 0.01 0.30 0.13 -0.04 2.97 3.38 1j0sA9 CYS 68 HB3 -0.01 -0.18 -0.07 -0.04 2.97 2.67 1j0sA9 GLU 69 H -0.02 0.13 0.08 -0.55 8.60 8.24 1j0sA9 GLU 69 HA -0.01 0.22 0.79 -0.75 4.29 4.54 1j0sA9 GLU 69 HB2 -0.01 0.01 0.04 -0.04 2.09 2.08 1j0sA9 GLU 69 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 1j0sA9 GLU 69 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 1j0sA9 GLU 69 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1j0sA9 LYS 70 H -0.02 -0.00 -0.02 -0.55 8.42 7.82 1j0sA9 LYS 70 HA -0.01 0.08 0.47 -0.75 4.32 4.10 1j0sA9 LYS 70 HB2 -0.02 0.08 -0.12 -0.04 1.87 1.77 1j0sA9 LYS 70 HB3 -0.01 0.12 0.06 -0.04 1.79 1.92 1j0sA9 LYS 70 HG2 -0.02 0.06 -0.14 -0.04 1.46 1.31 1j0sA9 LYS 70 HG3 -0.02 -0.22 -0.48 -0.04 1.46 0.70 1j0sA9 LYS 70 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.56 1j0sA9 LYS 70 HD3 -0.04 0.05 -0.08 -0.04 1.68 1.57 1j0sA9 LYS 70 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.89 1j0sA9 LYS 70 HE3 -0.05 -0.17 0.01 -0.04 2.99 2.73 1j0sA9 ILE 71 H -0.01 0.14 0.04 -0.55 8.25 7.87 1j0sA9 ILE 71 HA -0.01 0.19 0.53 -0.75 4.18 4.14 1j0sA9 ILE 71 HB -0.00 -0.05 0.02 -0.04 1.89 1.81 1j0sA9 ILE 71 HG12 -0.00 -0.00 -0.02 -0.04 1.49 1.43 1j0sA9 ILE 71 HG13 -0.00 -0.04 0.03 -0.04 1.21 1.15 1j0sA9 ILE 71 HG23 0.00 0.02 -0.27 -0.04 0.93 0.64 1j0sA9 ILE 71 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 1j0sA9 SER 72 H -0.02 0.65 0.32 -0.55 8.46 8.87 1j0sA9 SER 72 HA 0.03 0.09 0.80 -0.75 4.49 4.65 1j0sA9 SER 72 HB2 -0.07 -0.08 0.04 -0.04 3.95 3.81 1j0sA9 SER 72 HB3 0.11 0.01 -0.30 -0.04 3.93 3.70 1j0sA9 THR 73 H 0.04 0.69 0.26 -0.55 8.28 8.72 1j0sA9 THR 73 HA 0.05 0.14 1.12 -0.75 4.39 4.95 1j0sA9 THR 73 HB -0.04 -0.05 0.04 -0.04 4.32 4.24 1j0sA9 THR 73 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.06 1j0sA9 LEU 74 H -0.11 0.77 0.38 -0.55 8.37 8.86 1j0sA9 LEU 74 HA -0.87 -0.03 0.46 -0.75 4.35 3.15 1j0sA9 LEU 74 HB2 -0.69 -0.03 0.11 -0.04 1.64 0.99 1j0sA9 LEU 74 HB3 -0.08 -0.00 0.25 -0.04 1.64 1.76 1j0sA9 LEU 74 HG -0.20 0.03 -0.27 -0.04 1.64 1.16 1j0sA9 LEU 74 HD13 -1.10 -0.01 -0.12 -0.04 0.93 -0.34 1j0sA9 LEU 74 HD23 -0.72 -0.01 -0.07 -0.04 0.89 0.05 1j0sA9 SER 75 H -0.26 0.50 0.40 -0.55 8.46 8.56 1j0sA9 SER 75 HA -0.21 0.27 0.82 -0.75 4.49 4.63 1j0sA9 SER 75 HB2 -0.13 0.02 0.00 -0.04 3.95 3.81 1j0sA9 SER 75 HB3 -0.11 -0.03 0.06 -0.04 3.93 3.80 1j0sA9 CYS 76 H -0.20 0.89 0.21 -0.55 8.50 8.84 1j0sA9 CYS 76 HA -0.07 0.05 0.86 -0.75 4.58 4.67 1j0sA9 CYS 76 HB2 -0.05 0.04 -0.07 -0.04 2.97 2.84 1j0sA9 CYS 76 HB3 0.14 -0.07 -0.04 -0.04 2.97 2.96 1j0sA9 GLU 77 H -0.09 0.42 0.20 -0.55 8.60 8.59 1j0sA9 GLU 77 HA -0.10 0.06 0.34 -0.75 4.29 3.84 1j0sA9 GLU 77 HB2 -0.07 -0.14 0.22 -0.04 2.09 2.06 1j0sA9 GLU 77 HB3 -0.07 0.07 0.11 -0.04 1.99 2.06 1j0sA9 GLU 77 HG2 -0.06 0.16 0.05 -0.04 2.34 2.44 1j0sA9 GLU 77 HG3 -0.09 -0.23 0.02 -0.04 2.34 2.00 1j0sA9 ASN 78 H -0.08 0.10 0.14 -0.55 8.53 8.15 1j0sA9 ASN 78 HA -0.10 0.08 0.35 -0.75 4.76 4.34 1j0sA9 ASN 78 HB2 -0.06 -0.01 0.16 -0.04 2.88 2.94 1j0sA9 ASN 78 HB3 -0.07 -0.06 0.04 -0.04 2.79 2.67 1j0sA9 ASN 78 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.98 1j0sA9 ASN 78 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1j0sA9 LYS 79 H -0.13 -0.20 -0.61 -0.55 8.42 6.92 1j0sA9 LYS 79 HA -0.47 0.16 0.35 -0.75 4.32 3.61 1j0sA9 LYS 79 HB2 -0.25 0.05 0.07 -0.04 1.87 1.71 1j0sA9 LYS 79 HB3 -0.27 0.19 -0.15 -0.04 1.79 1.52 1j0sA9 LYS 79 HG2 -0.07 0.01 -0.20 -0.04 1.46 1.16 1j0sA9 LYS 79 HG3 -0.02 0.01 -0.10 -0.04 1.46 1.32 1j0sA9 LYS 79 HD2 -0.09 -0.02 -0.48 -0.04 1.69 1.06 1j0sA9 LYS 79 HD3 -0.06 -0.11 -0.05 -0.04 1.68 1.42 1j0sA9 LYS 79 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1j0sA9 LYS 79 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 1j0sA9 ILE 80 H -0.09 -0.11 0.04 -0.55 8.25 7.55 1j0sA9 ILE 80 HA -0.04 0.10 0.63 -0.75 4.18 4.11 1j0sA9 ILE 80 HB -0.04 -0.04 0.03 -0.04 1.89 1.80 1j0sA9 ILE 80 HG12 -0.02 0.06 0.00 -0.04 1.49 1.49 1j0sA9 ILE 80 HG13 -0.04 -0.12 0.06 -0.04 1.21 1.07 1j0sA9 ILE 80 HG23 -0.02 0.04 0.04 -0.04 0.93 0.95 1j0sA9 ILE 80 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1j0sA9 ILE 81 H -0.04 0.10 0.26 -0.55 8.25 8.03 1j0sA9 ILE 81 HA -0.08 0.19 0.88 -0.75 4.18 4.42 1j0sA9 ILE 81 HB -0.06 0.07 0.22 -0.04 1.89 2.08 1j0sA9 ILE 81 HG12 -0.04 -0.17 0.09 -0.04 1.49 1.33 1j0sA9 ILE 81 HG13 -0.06 0.02 -0.15 -0.04 1.21 0.98 1j0sA9 ILE 81 HG23 -0.19 0.00 -0.12 -0.04 0.93 0.58 1j0sA9 ILE 81 HD13 -0.03 0.04 -0.22 -0.04 0.88 0.63 1j0sA9 SER 82 H -0.13 0.67 0.34 -0.55 8.46 8.80 1j0sA9 SER 82 HA -0.01 0.10 0.68 -0.75 4.49 4.51 1j0sA9 SER 82 HB2 -0.05 -0.02 -0.02 -0.04 3.95 3.82 1j0sA9 SER 82 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 1j0sA9 PHE 83 H 0.18 0.22 0.14 -0.55 8.34 8.33 1j0sA9 PHE 83 HA -0.07 0.14 0.58 -0.75 4.62 4.51 1j0sA9 PHE 83 HB2 -0.09 0.07 0.20 -0.04 3.15 3.30 1j0sA9 PHE 83 HB3 -0.10 -0.04 -0.12 -0.04 3.06 2.75 1j0sA9 PHE 83 HD2 -0.14 0.10 -0.16 -0.04 7.28 7.04 1j0sA9 PHE 83 HE2 -0.28 -0.03 -0.10 -0.04 7.38 6.93 1j0sA9 PHE 83 HZ -0.35 -0.03 -0.13 -0.04 7.32 6.78 1j0sA9 LYS 84 H -0.04 0.57 0.39 -0.55 8.42 8.77 1j0sA9 LYS 84 HA 0.00 0.05 0.65 -0.75 4.32 4.26 1j0sA9 LYS 84 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 1j0sA9 LYS 84 HB3 -0.03 0.01 -0.10 -0.04 1.79 1.63 1j0sA9 LYS 84 HG2 -0.06 -0.05 -0.03 -0.04 1.46 1.28 1j0sA9 LYS 84 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1j0sA9 LYS 84 HD2 -0.03 -0.06 -0.44 -0.04 1.69 1.12 1j0sA9 LYS 84 HD3 -0.08 0.19 0.06 -0.04 1.68 1.81 1j0sA9 LYS 84 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.90 1j0sA9 LYS 84 HE3 -0.07 -0.06 -0.07 -0.04 2.99 2.75 1j0sA9 GLU 85 H 0.00 0.14 0.17 -0.55 8.60 8.37 1j0sA9 GLU 85 HA 0.01 0.18 0.63 -0.75 4.29 4.35 1j0sA9 GLU 85 HB2 -0.01 -0.06 0.22 -0.04 2.09 2.21 1j0sA9 GLU 85 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1j0sA9 GLU 85 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1j0sA9 GLU 85 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1j0sA9 MET 86 H 0.00 0.24 0.24 -0.55 8.47 8.41 1j0sA9 MET 86 HA -0.01 -0.02 0.43 -0.75 4.52 4.16 1j0sA9 MET 86 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.04 1j0sA9 MET 86 HB3 -0.02 0.16 -0.10 -0.04 2.03 2.03 1j0sA9 MET 86 HG2 -0.03 -0.07 -0.43 -0.04 2.63 2.06 1j0sA9 MET 86 HG3 -0.02 0.01 -0.05 -0.04 2.56 2.46 1j0sA9 MET 86 HE3 -0.03 0.05 -0.33 -0.04 2.10 1.75 1j0sA9 ASN 87 H -0.01 0.09 0.05 -0.55 8.53 8.12 1j0sA9 ASN 87 HA 0.00 0.07 0.38 -0.75 4.76 4.45 1j0sA9 ASN 87 HB2 -0.00 0.12 -0.05 -0.04 2.88 2.91 1j0sA9 ASN 87 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.75 1j0sA9 ASN 87 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 1j0sA9 ASN 87 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1j0sA9 PRO 88 HA 0.03 0.03 0.29 -0.51 4.44 4.28 1j0sA9 PRO 88 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 1j0sA9 PRO 88 HB3 0.09 0.03 0.01 -0.04 2.02 2.10 1j0sA9 PRO 88 HG2 0.03 0.02 -0.02 -0.04 2.03 2.02 1j0sA9 PRO 88 HG3 0.03 0.05 -0.01 -0.04 2.03 2.06 1j0sA9 PRO 88 HD2 0.01 0.05 0.11 -0.04 3.68 3.81 1j0sA9 PRO 88 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1j0sA9 PRO 89 HA 0.01 0.11 0.39 -0.51 4.44 4.44 1j0sA9 PRO 89 HB2 0.04 -0.10 -0.13 -0.04 2.28 2.05 1j0sA9 PRO 89 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1j0sA9 PRO 89 HG2 0.14 0.02 -0.18 -0.04 2.03 1.97 1j0sA9 PRO 89 HG3 -0.03 -0.01 -0.05 -0.04 2.03 1.91 1j0sA9 PRO 89 HD2 0.12 0.08 0.08 -0.04 3.68 3.91 1j0sA9 PRO 89 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 1j0sA9 ASP 90 H 0.01 0.03 0.08 -0.55 8.40 7.96 1j0sA9 ASP 90 HA -0.09 0.23 0.82 -0.75 4.63 4.84 1j0sA9 ASP 90 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.69 1j0sA9 ASP 90 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.65 1j0sA9 ASN 91 H -0.01 -0.03 0.00 -0.55 8.53 7.94 1j0sA9 ASN 91 HA 0.11 0.34 0.69 -0.75 4.76 5.15 1j0sA9 ASN 91 HB2 -0.66 0.13 -0.02 -0.04 2.88 2.29 1j0sA9 ASN 91 HB3 -0.02 0.02 -0.07 -0.04 2.79 2.68 1j0sA9 ASN 91 HD21 -0.86 0.09 -0.02 -0.04 7.03 6.20 1j0sA9 ASN 91 HD22 -0.22 -0.04 0.03 -0.04 7.74 7.47 1j0sA9 ILE 92 H 0.17 0.22 -0.17 -0.55 8.25 7.92 1j0sA9 ILE 92 HA -0.05 0.03 0.61 -0.75 4.18 4.02 1j0sA9 ILE 92 HB -0.03 0.17 0.10 -0.04 1.89 2.09 1j0sA9 ILE 92 HG12 -0.07 -0.02 -0.15 -0.04 1.49 1.21 1j0sA9 ILE 92 HG13 0.03 0.04 -0.20 -0.04 1.21 1.04 1j0sA9 ILE 92 HG23 -0.09 -0.04 -0.04 -0.04 0.93 0.73 1j0sA9 ILE 92 HD13 -0.67 0.00 -0.10 -0.04 0.88 0.08 1j0sA9 LYS 93 H -0.05 0.15 0.20 -0.55 8.42 8.17 1j0sA9 LYS 93 HA 0.12 0.14 0.37 -0.75 4.32 4.20 1j0sA9 LYS 93 HB2 0.05 0.02 0.07 -0.04 1.87 1.97 1j0sA9 LYS 93 HB3 0.00 0.05 0.12 -0.04 1.79 1.93 1j0sA9 LYS 93 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 1j0sA9 LYS 93 HG3 -0.03 -0.02 0.15 -0.04 1.46 1.52 1j0sA9 LYS 93 HD2 -0.01 -0.22 0.01 -0.04 1.69 1.42 1j0sA9 LYS 93 HD3 0.02 0.07 -0.40 -0.04 1.68 1.33 1j0sA9 LYS 93 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1j0sA9 LYS 93 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1j0sA9 ASP 94 H 0.03 -0.08 -0.49 -0.55 8.40 7.30 1j0sA9 ASP 94 HA 0.06 0.22 0.77 -0.75 4.63 4.93 1j0sA9 ASP 94 HB2 -0.03 -0.06 -0.07 -0.04 2.71 2.52 1j0sA9 ASP 94 HB3 -0.00 -0.08 -0.06 -0.04 2.70 2.51 1j0sA9 THR 95 H 0.07 0.16 0.11 -0.55 8.28 8.07 1j0sA9 THR 95 HA 0.39 0.19 0.64 -0.75 4.39 4.85 1j0sA9 THR 95 HB 0.05 0.06 0.01 -0.04 4.32 4.40 1j0sA9 THR 95 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 1j0sA9 LYS 96 H 0.01 -0.03 -0.37 -0.55 8.42 7.48 1j0sA9 LYS 96 HA -0.08 0.15 0.50 -0.75 4.32 4.14 1j0sA9 LYS 96 HB2 -0.15 -0.13 -0.39 -0.04 1.87 1.16 1j0sA9 LYS 96 HB3 -0.12 0.42 -0.44 -0.04 1.79 1.61 1j0sA9 LYS 96 HG2 -0.06 -0.08 0.08 -0.04 1.46 1.37 1j0sA9 LYS 96 HG3 -0.09 -0.01 -0.05 -0.04 1.46 1.27 1j0sA9 LYS 96 HD2 -0.09 0.25 -0.25 -0.04 1.69 1.56 1j0sA9 LYS 96 HD3 -0.00 -0.31 -0.14 -0.04 1.68 1.18 1j0sA9 LYS 96 HE2 0.00 0.05 -0.01 -0.04 2.99 2.98 1j0sA9 LYS 96 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1j0sA9 SER 97 H -0.27 0.20 0.03 -0.55 8.46 7.88 1j0sA9 SER 97 HA -0.16 0.17 0.75 -0.75 4.49 4.49 1j0sA9 SER 97 HB2 -0.32 0.09 0.05 -0.04 3.95 3.73 1j0sA9 SER 97 HB3 -0.31 -0.18 0.03 -0.04 3.93 3.42 1j0sA9 ASP 98 H -0.18 0.15 0.16 -0.55 8.40 7.98 1j0sA9 ASP 98 HA -0.23 0.20 0.39 -0.75 4.63 4.24 1j0sA9 ASP 98 HB2 -0.17 -0.03 -0.16 -0.04 2.71 2.31 1j0sA9 ASP 98 HB3 -0.14 0.05 0.04 -0.04 2.70 2.61 1j0sA9 ILE 99 H -0.30 -0.11 -0.40 -0.55 8.25 6.90 1j0sA9 ILE 99 HA -0.47 0.34 0.81 -0.75 4.18 4.10 1j0sA9 ILE 99 HB -0.19 0.04 -0.05 -0.04 1.89 1.65 1j0sA9 ILE 99 HG12 -0.21 -0.10 -0.02 -0.04 1.49 1.12 1j0sA9 ILE 99 HG13 -0.33 -0.07 -0.06 -0.04 1.21 0.71 1j0sA9 ILE 99 HG23 -0.15 -0.01 -0.20 -0.04 0.93 0.53 1j0sA9 ILE 99 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 1j0sA9 ILE 100 H -0.45 -0.16 -0.21 -0.55 8.25 6.89 1j0sA9 ILE 100 HA -0.38 0.10 0.46 -0.75 4.18 3.61 1j0sA9 ILE 100 HB -0.33 0.01 0.19 -0.04 1.89 1.71 1j0sA9 ILE 100 HG12 -0.52 -0.16 0.05 -0.04 1.49 0.82 1j0sA9 ILE 100 HG13 -0.67 -0.06 -0.00 -0.04 1.21 0.43 1j0sA9 ILE 100 HG23 -0.20 0.03 -0.12 -0.04 0.93 0.60 1j0sA9 ILE 100 HD13 -1.25 0.04 -0.09 -0.04 0.88 -0.46 1j0sA9 PHE 101 H 0.01 0.53 0.47 -0.55 8.34 8.81 1j0sA9 PHE 101 HA 0.10 0.23 0.96 -0.75 4.62 5.16 1j0sA9 PHE 101 HB2 0.05 0.00 0.09 -0.04 3.15 3.25 1j0sA9 PHE 101 HB3 0.20 -0.09 -0.01 -0.04 3.06 3.12 1j0sA9 PHE 101 HD2 -0.14 -0.08 0.03 -0.04 7.28 7.04 1j0sA9 PHE 101 HE2 -0.23 -0.02 0.03 -0.04 7.38 7.11 1j0sA9 PHE 101 HZ -0.28 -0.16 -0.28 -0.04 7.32 6.55 1j0sA9 PHE 102 H 0.52 0.62 0.22 -0.55 8.34 9.15 1j0sA9 PHE 102 HA 0.13 0.23 0.82 -0.75 4.62 5.05 1j0sA9 PHE 102 HB2 0.05 0.08 0.04 -0.04 3.15 3.28 1j0sA9 PHE 102 HB3 0.08 -0.05 -0.00 -0.04 3.06 3.05 1j0sA9 PHE 102 HD2 0.03 -0.10 -0.38 -0.04 7.28 6.79 1j0sA9 PHE 102 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.26 1j0sA9 PHE 102 HZ 0.08 -0.02 0.01 -0.04 7.32 7.35 1j0sA9 GLN 103 H 0.11 0.76 0.22 -0.55 8.47 9.01 1j0sA9 GLN 103 HA -0.18 0.33 0.80 -0.75 4.36 4.55 1j0sA9 GLN 103 HB2 -0.44 -0.04 -0.06 -0.04 2.15 1.56 1j0sA9 GLN 103 HB3 -0.06 0.06 0.14 -0.04 2.02 2.12 1j0sA9 GLN 103 HG2 -0.18 -0.02 -0.32 -0.04 2.40 1.85 1j0sA9 GLN 103 HG3 -0.67 -0.04 -0.18 -0.04 2.39 1.46 1j0sA9 GLN 103 HE21 -0.06 -0.00 -0.16 -0.04 6.97 6.71 1j0sA9 GLN 103 HE22 -0.01 -0.00 -0.13 -0.04 7.69 7.51 1j0sA9 ARG 104 H 0.04 0.59 0.40 -0.55 8.46 8.94 1j0sA9 ARG 104 HA 0.02 0.09 1.02 -0.75 4.34 4.72 1j0sA9 ARG 104 HB2 0.09 -0.10 -0.05 -0.04 1.90 1.80 1j0sA9 ARG 104 HB3 0.14 0.08 0.07 -0.04 1.80 2.05 1j0sA9 ARG 104 HG2 0.10 -0.02 -0.05 -0.04 1.67 1.66 1j0sA9 ARG 104 HG3 0.06 0.41 -0.18 -0.04 1.67 1.93 1j0sA9 ARG 104 HD2 0.04 -0.14 0.14 -0.04 3.22 3.21 1j0sA9 ARG 104 HD3 0.05 -0.12 0.09 -0.04 3.22 3.20 1j0sA9 SER 105 H 0.03 0.07 0.16 -0.55 8.46 8.17 1j0sA9 SER 105 HA 0.02 0.32 0.59 -0.75 4.49 4.67 1j0sA9 SER 105 HB2 0.02 -0.06 0.13 -0.04 3.95 4.00 1j0sA9 SER 105 HB3 0.03 -0.01 -0.09 -0.04 3.93 3.81 1j0sA9 VAL 106 H 0.04 0.43 0.17 -0.55 8.24 8.33 1j0sA9 VAL 106 HA 0.03 0.23 0.83 -0.75 4.13 4.46 1j0sA9 VAL 106 HB 0.10 -0.16 -0.12 -0.04 2.12 1.90 1j0sA9 VAL 106 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 1j0sA9 VAL 106 HG23 0.04 0.02 -0.40 -0.04 0.95 0.57 1j0sA9 PRO 107 HA -0.00 0.06 0.52 -0.51 4.44 4.50 1j0sA9 PRO 107 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 1j0sA9 PRO 107 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1j0sA9 PRO 107 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1j0sA9 PRO 107 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1j0sA9 PRO 107 HD2 -0.01 0.09 0.14 -0.04 3.68 3.85 1j0sA9 PRO 107 HD3 0.01 0.24 0.16 -0.04 3.65 4.02 1j0sA9 GLY 108 H -0.03 0.14 0.18 -0.55 8.43 8.18 1j0sA9 GLY 108 HA2 -0.07 0.01 0.33 -0.51 4.01 3.76 1j0sA9 GLY 108 HA3 -0.17 0.13 0.65 -0.51 4.01 4.12 1j0sA9 HIS 109 H 0.03 0.20 0.11 -0.55 8.41 8.21 1j0sA9 HIS 109 HA -0.01 0.11 0.45 -0.75 4.63 4.42 1j0sA9 HIS 109 HB2 -0.01 0.09 -0.38 -0.04 3.26 2.92 1j0sA9 HIS 109 HB3 -0.01 -0.22 0.04 -0.04 3.20 2.96 1j0sA9 HIS 109 HD2 -0.03 -0.02 -0.20 -0.04 6.97 6.68 1j0sA9 HIS 109 HE1 -0.02 -0.06 0.05 -0.04 7.75 7.67 1j0sA9 ASP 110 H 0.07 0.10 0.09 -0.55 8.40 8.12 1j0sA9 ASP 110 HA 0.03 0.12 0.51 -0.75 4.63 4.54 1j0sA9 ASP 110 HB2 -0.02 -0.07 0.17 -0.04 2.71 2.76 1j0sA9 ASP 110 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 1j0sA9 ASN 111 H 0.00 0.04 -0.03 -0.55 8.53 8.01 1j0sA9 ASN 111 HA 0.03 0.18 0.51 -0.75 4.76 4.72 1j0sA9 ASN 111 HB2 0.01 -0.01 -0.31 -0.04 2.88 2.54 1j0sA9 ASN 111 HB3 0.01 -0.02 0.17 -0.04 2.79 2.91 1j0sA9 ASN 111 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1j0sA9 ASN 111 HD22 0.01 -0.03 0.04 -0.04 7.74 7.73 1j0sA9 LYS 112 H 0.04 0.10 0.01 -0.55 8.42 8.02 1j0sA9 LYS 112 HA 0.00 0.20 0.70 -0.75 4.32 4.48 1j0sA9 LYS 112 HB2 0.05 0.00 -0.02 -0.04 1.87 1.87 1j0sA9 LYS 112 HB3 -0.02 0.08 0.05 -0.04 1.79 1.86 1j0sA9 LYS 112 HG2 -0.08 -0.22 -0.03 -0.04 1.46 1.09 1j0sA9 LYS 112 HG3 -0.21 0.04 -0.05 -0.04 1.46 1.20 1j0sA9 LYS 112 HD2 -0.05 0.08 -0.23 -0.04 1.69 1.46 1j0sA9 LYS 112 HD3 -0.12 -0.04 -0.12 -0.04 1.68 1.36 1j0sA9 LYS 112 HE2 -0.13 0.02 -0.15 -0.04 2.99 2.69 1j0sA9 LYS 112 HE3 -0.06 0.03 -0.40 -0.04 2.99 2.52 1j0sA9 MET 113 H 0.04 0.50 0.36 -0.55 8.47 8.82 1j0sA9 MET 113 HA 0.02 0.30 0.87 -0.75 4.52 4.96 1j0sA9 MET 113 HB2 -0.03 0.06 -0.02 -0.04 2.15 2.12 1j0sA9 MET 113 HB3 -0.14 -0.08 -0.09 -0.04 2.03 1.68 1j0sA9 MET 113 HG2 0.00 0.00 -0.44 -0.04 2.63 2.15 1j0sA9 MET 113 HG3 -0.04 -0.04 -0.15 -0.04 2.56 2.29 1j0sA9 MET 113 HE3 0.01 0.02 -0.12 -0.04 2.10 1.97 1j0sA9 GLN 114 H 0.02 0.39 0.31 -0.55 8.47 8.64 1j0sA9 GLN 114 HA 0.26 0.22 1.01 -0.75 4.36 5.10 1j0sA9 GLN 114 HB2 0.10 0.01 -0.14 -0.04 2.15 2.07 1j0sA9 GLN 114 HB3 0.30 -0.04 0.04 -0.04 2.02 2.28 1j0sA9 GLN 114 HG2 0.26 -0.01 -0.01 -0.04 2.40 2.59 1j0sA9 GLN 114 HG3 0.08 0.18 0.08 -0.04 2.39 2.69 1j0sA9 GLN 114 HE21 -0.58 -0.05 0.00 -0.04 6.97 6.30 1j0sA9 GLN 114 HE22 -1.94 -0.05 -0.04 -0.04 7.69 5.63 1j0sA9 PHE 115 H 0.49 0.29 0.21 -0.55 8.34 8.78 1j0sA9 PHE 115 HA 0.17 0.23 0.69 -0.75 4.62 4.95 1j0sA9 PHE 115 HB2 -0.01 0.07 0.21 -0.04 3.15 3.38 1j0sA9 PHE 115 HB3 -0.07 -0.00 0.00 -0.04 3.06 2.96 1j0sA9 PHE 115 HD2 -0.41 0.03 -0.17 -0.04 7.28 6.69 1j0sA9 PHE 115 HE2 -0.13 -0.00 -0.17 -0.04 7.38 7.04 1j0sA9 PHE 115 HZ -0.06 -0.02 -0.16 -0.04 7.32 7.04 1j0sA9 GLU 116 H 0.31 0.64 0.40 -0.55 8.60 9.40 1j0sA9 GLU 116 HA -0.64 0.18 1.06 -0.75 4.29 4.14 1j0sA9 GLU 116 HB2 -0.11 -0.00 -0.01 -0.04 2.09 1.92 1j0sA9 GLU 116 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 1j0sA9 GLU 116 HG2 -0.45 0.12 0.03 -0.04 2.34 1.99 1j0sA9 GLU 116 HG3 -1.62 -0.09 0.03 -0.04 2.34 0.62 1j0sA9 SER 117 H -0.29 0.26 0.25 -0.55 8.46 8.13 1j0sA9 SER 117 HA -0.04 0.06 0.47 -0.75 4.49 4.22 1j0sA9 SER 117 HB2 -0.10 -0.17 0.03 -0.04 3.95 3.66 1j0sA9 SER 117 HB3 -0.05 0.00 0.12 -0.04 3.93 3.96 1j0sA9 SER 118 H -0.20 0.23 0.17 -0.55 8.46 8.11 1j0sA9 SER 118 HA -0.55 0.09 0.30 -0.75 4.49 3.57 1j0sA9 SER 118 HB2 -0.13 -0.14 0.05 -0.04 3.95 3.69 1j0sA9 SER 118 HB3 -0.18 0.31 0.04 -0.04 3.93 4.05 1j0sA9 SER 119 H -0.20 0.03 -0.15 -0.55 8.46 7.61 1j0sA9 SER 119 HA -0.23 0.02 0.35 -0.75 4.49 3.88 1j0sA9 SER 119 HB2 -0.07 -0.00 0.08 -0.04 3.95 3.91 1j0sA9 SER 119 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 1j0sA9 TYR 120 H -0.05 0.13 -0.05 -0.55 8.29 7.77 1j0sA9 TYR 120 HA -0.15 0.18 0.46 -0.75 4.56 4.30 1j0sA9 TYR 120 HB2 -0.04 -0.03 -0.10 -0.04 3.06 2.86 1j0sA9 TYR 120 HB3 -0.04 -0.14 0.13 -0.04 2.98 2.90 1j0sA9 TYR 120 HD2 -0.03 -0.12 -0.12 -0.04 7.15 6.84 1j0sA9 TYR 120 HE2 -0.01 -0.06 -0.00 -0.04 6.85 6.73 1j0sA9 GLU 121 H 0.15 0.08 0.11 -0.55 8.60 8.39 1j0sA9 GLU 121 HA -0.09 0.12 0.48 -0.75 4.29 4.04 1j0sA9 GLU 121 HB2 0.16 -0.12 0.15 -0.04 2.09 2.25 1j0sA9 GLU 121 HB3 0.10 0.07 0.10 -0.04 1.99 2.22 1j0sA9 GLU 121 HG2 0.09 -0.04 0.01 -0.04 2.34 2.36 1j0sA9 GLU 121 HG3 0.08 0.01 -0.07 -0.04 2.34 2.31 1j0sA9 GLY 122 H 0.14 0.14 0.07 -0.55 8.43 8.24 1j0sA9 GLY 122 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 1j0sA9 GLY 122 HA3 -0.05 0.23 0.76 -0.51 4.01 4.43 1j0sA9 TYR 123 H 0.03 0.18 -0.38 -0.55 8.29 7.57 1j0sA9 TYR 123 HA 0.09 0.14 0.73 -0.75 4.56 4.77 1j0sA9 TYR 123 HB2 -0.03 0.02 0.00 -0.04 3.06 3.00 1j0sA9 TYR 123 HB3 0.00 0.01 -0.13 -0.04 2.98 2.82 1j0sA9 TYR 123 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.89 1j0sA9 TYR 123 HE2 0.02 -0.04 0.01 -0.04 6.85 6.80 1j0sA9 PHE 124 H 0.34 0.52 0.14 -0.55 8.34 8.79 1j0sA9 PHE 124 HA 0.18 0.27 1.15 -0.75 4.62 5.47 1j0sA9 PHE 124 HB2 0.11 -0.08 0.16 -0.04 3.15 3.30 1j0sA9 PHE 124 HB3 0.17 0.11 0.05 -0.04 3.06 3.35 1j0sA9 PHE 124 HD2 0.13 0.01 -0.18 -0.04 7.28 7.19 1j0sA9 PHE 124 HE2 0.09 -0.04 -0.13 -0.04 7.38 7.26 1j0sA9 PHE 124 HZ 0.08 0.00 -0.05 -0.04 7.32 7.31 1j0sA9 LEU 125 H 0.32 0.56 0.28 -0.55 8.37 8.99 1j0sA9 LEU 125 HA 0.14 0.10 0.66 -0.75 4.35 4.50 1j0sA9 LEU 125 HB2 0.13 -0.02 0.20 -0.04 1.64 1.90 1j0sA9 LEU 125 HB3 -0.05 -0.01 -0.00 -0.04 1.64 1.53 1j0sA9 LEU 125 HG -0.13 -0.01 -0.11 -0.04 1.64 1.34 1j0sA9 LEU 125 HD13 -1.15 -0.02 -0.10 -0.04 0.93 -0.38 1j0sA9 LEU 125 HD23 -0.15 0.05 -0.20 -0.04 0.89 0.54 1j0sA9 ALA 126 H 0.18 0.65 0.52 -0.55 8.40 9.20 1j0sA9 ALA 126 HA 0.29 0.24 0.95 -0.75 4.34 5.07 1j0sA9 ALA 126 HB3 0.10 -0.00 -0.05 -0.04 1.41 1.42 1j0sA9 CYS 127 H 0.01 0.22 0.17 -0.55 8.50 8.36 1j0sA9 CYS 127 HA -0.01 0.28 1.18 -0.75 4.58 5.28 1j0sA9 CYS 127 HB2 -0.68 -0.01 -0.04 -0.04 2.97 2.20 1j0sA9 CYS 127 HB3 0.11 0.00 -0.01 -0.04 2.97 3.03 1j0sA9 GLU 128 H -0.17 0.65 0.17 -0.55 8.60 8.70 1j0sA9 GLU 128 HA -0.17 0.14 0.91 -0.75 4.29 4.42 1j0sA9 GLU 128 HB2 -0.04 -0.00 -0.15 -0.04 2.09 1.85 1j0sA9 GLU 128 HB3 -0.05 -0.04 -0.06 -0.04 1.99 1.80 1j0sA9 GLU 128 HG2 -0.02 0.04 -0.27 -0.04 2.34 2.05 1j0sA9 GLU 128 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.27 1j0sA9 LYS 129 H -0.07 0.16 0.10 -0.55 8.42 8.06 1j0sA9 LYS 129 HA 0.18 0.12 0.60 -0.75 4.32 4.47 1j0sA9 LYS 129 HB2 0.36 0.00 0.06 -0.04 1.87 2.25 1j0sA9 LYS 129 HB3 0.11 -0.02 0.21 -0.04 1.79 2.04 1j0sA9 LYS 129 HG2 0.15 -0.02 -0.02 -0.04 1.46 1.52 1j0sA9 LYS 129 HG3 0.14 0.02 -0.26 -0.04 1.46 1.31 1j0sA9 LYS 129 HD2 0.58 -0.05 -0.12 -0.04 1.69 2.06 1j0sA9 LYS 129 HD3 0.15 -0.01 -0.11 -0.04 1.68 1.67 1j0sA9 LYS 129 HE2 0.15 0.22 -0.51 -0.04 2.99 2.81 1j0sA9 LYS 129 HE3 0.33 0.17 -0.37 -0.04 2.99 3.07 1j0sA9 GLU 130 H 0.10 0.60 0.35 -0.55 8.60 9.10 1j0sA9 GLU 130 HA 0.05 0.12 0.91 -0.75 4.29 4.61 1j0sA9 GLU 130 HB2 0.05 0.05 0.17 -0.04 2.09 2.32 1j0sA9 GLU 130 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1j0sA9 GLU 130 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 1j0sA9 GLU 130 HG3 0.02 -0.00 -0.10 -0.04 2.34 2.21 1j0sA9 ARG 131 H 0.05 0.22 0.08 -0.55 8.46 8.26 1j0sA9 ARG 131 HA 0.04 0.06 0.35 -0.75 4.34 4.03 1j0sA9 ARG 131 HB2 0.05 0.14 0.16 -0.04 1.90 2.20 1j0sA9 ARG 131 HB3 0.04 0.02 0.16 -0.04 1.80 1.98 1j0sA9 ARG 131 HG2 0.03 0.03 0.01 -0.04 1.67 1.71 1j0sA9 ARG 131 HG3 0.03 -0.07 -0.14 -0.04 1.67 1.45 1j0sA9 ARG 131 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1j0sA9 ARG 131 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 1j0sA9 ASP 132 H 0.05 0.14 0.24 -0.55 8.40 8.28 1j0sA9 ASP 132 HA 0.05 0.21 0.82 -0.75 4.63 4.96 1j0sA9 ASP 132 HB2 0.03 -0.03 0.02 -0.04 2.71 2.70 1j0sA9 ASP 132 HB3 0.03 -0.00 0.09 -0.04 2.70 2.78 1j0sA9 LEU 133 H 0.10 0.56 -0.14 -0.55 8.37 8.34 1j0sA9 LEU 133 HA 0.13 0.18 0.93 -0.75 4.35 4.84 1j0sA9 LEU 133 HB2 0.09 0.06 0.06 -0.04 1.64 1.80 1j0sA9 LEU 133 HB3 0.11 -0.01 -0.04 -0.04 1.64 1.67 1j0sA9 LEU 133 HG 0.06 -0.12 -0.41 -0.04 1.64 1.12 1j0sA9 LEU 133 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1j0sA9 LEU 133 HD23 0.06 0.03 -0.03 -0.04 0.89 0.91 1j0sA9 PHE 134 H 0.29 0.21 0.13 -0.55 8.34 8.43 1j0sA9 PHE 134 HA 0.10 0.17 0.85 -0.75 4.62 4.98 1j0sA9 PHE 134 HB2 0.12 0.02 0.14 -0.04 3.15 3.38 1j0sA9 PHE 134 HB3 0.24 -0.05 0.18 -0.04 3.06 3.39 1j0sA9 PHE 134 HD2 0.06 -0.03 -0.12 -0.04 7.28 7.16 1j0sA9 PHE 134 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1j0sA9 PHE 134 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.22 1j0sA9 LYS 135 H 0.01 0.49 0.33 -0.55 8.42 8.70 1j0sA9 LYS 135 HA 0.10 0.34 0.78 -0.75 4.32 4.78 1j0sA9 LYS 135 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1j0sA9 LYS 135 HB3 0.03 0.02 0.06 -0.04 1.79 1.87 1j0sA9 LYS 135 HG2 0.05 0.00 -0.07 -0.04 1.46 1.40 1j0sA9 LYS 135 HG3 0.07 -0.06 -0.21 -0.04 1.46 1.22 1j0sA9 LYS 135 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 1j0sA9 LYS 135 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 1j0sA9 LYS 135 HE2 0.05 -0.04 -0.09 -0.04 2.99 2.87 1j0sA9 LYS 135 HE3 0.07 0.10 -0.02 -0.04 2.99 3.10 1j0sA9 LEU 136 H 0.06 0.28 0.28 -0.55 8.37 8.45 1j0sA9 LEU 136 HA 0.10 0.23 1.19 -0.75 4.35 5.12 1j0sA9 LEU 136 HB2 0.25 -0.02 -0.09 -0.04 1.64 1.74 1j0sA9 LEU 136 HB3 0.03 -0.04 0.16 -0.04 1.64 1.75 1j0sA9 LEU 136 HG -0.02 0.08 -0.27 -0.04 1.64 1.39 1j0sA9 LEU 136 HD13 0.20 -0.00 -0.22 -0.04 0.93 0.87 1j0sA9 LEU 136 HD23 -0.24 -0.03 -0.11 -0.04 0.89 0.47 1j0sA9 ILE 137 H 0.06 0.69 0.32 -0.55 8.25 8.77 1j0sA9 ILE 137 HA -0.01 0.15 0.87 -0.75 4.18 4.44 1j0sA9 ILE 137 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1j0sA9 ILE 137 HG12 0.06 0.08 -0.49 -0.04 1.49 1.09 1j0sA9 ILE 137 HG13 0.03 -0.02 -0.18 -0.04 1.21 1.00 1j0sA9 ILE 137 HG23 0.01 0.03 -0.29 -0.04 0.93 0.64 1j0sA9 ILE 137 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.59 1j0sA9 LEU 138 H 0.01 0.18 0.15 -0.55 8.37 8.17 1j0sA9 LEU 138 HA 0.11 0.17 0.89 -0.75 4.35 4.76 1j0sA9 LEU 138 HB2 0.01 -0.06 -0.12 -0.04 1.64 1.43 1j0sA9 LEU 138 HB3 -0.06 0.35 0.17 -0.04 1.64 2.06 1j0sA9 LEU 138 HG 0.19 -0.04 -0.37 -0.04 1.64 1.39 1j0sA9 LEU 138 HD13 0.11 0.03 -0.46 -0.04 0.93 0.57 1j0sA9 LEU 138 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.45 1j0sA9 LYS 139 H 0.20 0.69 0.30 -0.55 8.42 9.06 1j0sA9 LYS 139 HA 0.34 0.17 0.68 -0.75 4.32 4.76 1j0sA9 LYS 139 HB2 0.11 -0.06 0.06 -0.04 1.87 1.94 1j0sA9 LYS 139 HB3 0.12 0.05 -0.26 -0.04 1.79 1.66 1j0sA9 LYS 139 HG2 0.11 -0.02 -0.21 -0.04 1.46 1.29 1j0sA9 LYS 139 HG3 0.10 -0.02 -0.37 -0.04 1.46 1.14 1j0sA9 LYS 139 HD2 0.05 0.00 -0.18 -0.04 1.69 1.52 1j0sA9 LYS 139 HD3 0.04 -0.01 -0.21 -0.04 1.68 1.46 1j0sA9 LYS 139 HE2 0.04 -0.07 -0.19 -0.04 2.99 2.73 1j0sA9 LYS 139 HE3 0.05 0.05 -0.20 -0.04 2.99 2.86 1j0sA9 LYS 140 H 0.07 0.18 0.12 -0.55 8.42 8.23 1j0sA9 LYS 140 HA 0.12 0.10 1.00 -0.75 4.32 4.79 1j0sA9 LYS 140 HB2 -0.09 0.32 0.10 -0.04 1.87 2.16 1j0sA9 LYS 140 HB3 -0.06 -0.05 0.23 -0.04 1.79 1.86 1j0sA9 LYS 140 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1j0sA9 LYS 140 HG3 0.02 0.14 -0.16 -0.04 1.46 1.41 1j0sA9 LYS 140 HD2 -0.02 0.25 0.04 -0.04 1.69 1.92 1j0sA9 LYS 140 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1j0sA9 LYS 140 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.91 1j0sA9 LYS 140 HE3 0.20 0.01 -0.05 -0.04 2.99 3.11 1j0sA9 GLU 141 H 0.06 0.17 0.01 -0.55 8.60 8.29 1j0sA9 GLU 141 HA 0.02 0.06 0.33 -0.75 4.29 3.95 1j0sA9 GLU 141 HB2 -0.01 0.11 0.04 -0.04 2.09 2.19 1j0sA9 GLU 141 HB3 -0.01 -0.21 0.11 -0.04 1.99 1.84 1j0sA9 GLU 141 HG2 0.04 0.05 -0.05 -0.04 2.34 2.34 1j0sA9 GLU 141 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1j0sA9 ASP 142 H -0.00 0.08 0.15 -0.55 8.40 8.09 1j0sA9 ASP 142 HA -0.01 0.20 0.57 -0.75 4.63 4.64 1j0sA9 ASP 142 HB2 -0.00 -0.06 0.15 -0.04 2.71 2.76 1j0sA9 ASP 142 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1j0sA9 GLU 143 H -0.02 0.04 -0.07 -0.55 8.60 8.00 1j0sA9 GLU 143 HA -0.03 0.23 0.91 -0.75 4.29 4.65 1j0sA9 GLU 143 HB2 -0.02 -0.06 0.01 -0.04 2.09 1.98 1j0sA9 GLU 143 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.93 1j0sA9 GLU 143 HG2 -0.01 0.14 -0.19 -0.04 2.34 2.23 1j0sA9 GLU 143 HG3 -0.01 -0.13 -0.20 -0.04 2.34 1.96 1j0sA9 LEU 144 H -0.05 0.24 0.06 -0.55 8.37 8.08 1j0sA9 LEU 144 HA -0.17 0.12 0.37 -0.75 4.35 3.92 1j0sA9 LEU 144 HB2 -0.08 0.01 0.01 -0.04 1.64 1.54 1j0sA9 LEU 144 HB3 -0.18 0.06 0.05 -0.04 1.64 1.53 1j0sA9 LEU 144 HG -0.05 -0.00 0.04 -0.04 1.64 1.59 1j0sA9 LEU 144 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1j0sA9 LEU 144 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.60 1j0sA9 GLY 145 H -0.06 0.01 -0.33 -0.55 8.43 7.50 1j0sA9 GLY 145 HA2 -0.05 0.26 0.58 -0.51 4.01 4.28 1j0sA9 GLY 145 HA3 -0.05 0.03 0.26 -0.51 4.01 3.74 1j0sA9 ASP 146 H -0.05 0.35 -0.75 -0.55 8.40 7.40 1j0sA9 ASP 146 HA -0.00 0.09 0.66 -0.75 4.63 4.62 1j0sA9 ASP 146 HB2 -0.03 0.11 0.12 -0.04 2.71 2.87 1j0sA9 ASP 146 HB3 -0.03 -0.04 0.13 -0.04 2.70 2.71 1j0sA9 ARG 147 H 0.01 0.23 0.19 -0.55 8.46 8.33 1j0sA9 ARG 147 HA -0.05 0.14 0.33 -0.75 4.34 4.00 1j0sA9 ARG 147 HB2 -0.12 0.03 0.07 -0.04 1.90 1.84 1j0sA9 ARG 147 HB3 -0.07 0.07 0.12 -0.04 1.80 1.88 1j0sA9 ARG 147 HG2 -0.01 0.06 0.10 -0.04 1.67 1.77 1j0sA9 ARG 147 HG3 -0.03 -0.19 0.10 -0.04 1.67 1.52 1j0sA9 ARG 147 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1j0sA9 ARG 147 HD3 -0.08 0.00 -0.07 -0.04 3.22 3.03 1j0sA9 SER 148 H -0.04 0.00 -0.42 -0.55 8.46 7.45 1j0sA9 SER 148 HA -0.06 0.04 0.40 -0.75 4.49 4.12 1j0sA9 SER 148 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 1j0sA9 SER 148 HB3 -0.01 0.05 0.00 -0.04 3.93 3.93 1j0sA9 ILE 149 H -0.09 0.41 -0.37 -0.55 8.25 7.64 1j0sA9 ILE 149 HA -0.12 0.12 0.86 -0.75 4.18 4.29 1j0sA9 ILE 149 HB 0.09 0.06 0.16 -0.04 1.89 2.16 1j0sA9 ILE 149 HG12 -0.05 -0.16 0.10 -0.04 1.49 1.33 1j0sA9 ILE 149 HG13 -0.07 0.17 -0.11 -0.04 1.21 1.16 1j0sA9 ILE 149 HG23 0.04 -0.06 -0.08 -0.04 0.93 0.79 1j0sA9 ILE 149 HD13 -0.16 -0.00 0.04 -0.04 0.88 0.71 1j0sA9 MET 150 H -0.29 0.46 -0.35 -0.55 8.47 7.73 1j0sA9 MET 150 HA -0.06 0.35 1.07 -0.75 4.52 5.12 1j0sA9 MET 150 HB2 -0.14 -0.03 0.16 -0.04 2.15 2.10 1j0sA9 MET 150 HB3 -0.06 -0.07 0.06 -0.04 2.03 1.92 1j0sA9 MET 150 HG2 -0.02 0.12 -0.21 -0.04 2.63 2.47 1j0sA9 MET 150 HG3 -0.05 0.05 -0.23 -0.04 2.56 2.28 1j0sA9 MET 150 HE3 0.11 -0.04 -0.53 -0.04 2.10 1.60 1j0sA9 PHE 151 H 0.17 0.57 0.32 -0.55 8.34 8.84 1j0sA9 PHE 151 HA -0.01 0.18 0.95 -0.75 4.62 5.00 1j0sA9 PHE 151 HB2 0.07 -0.06 -0.12 -0.04 3.15 3.00 1j0sA9 PHE 151 HB3 0.16 0.06 0.03 -0.04 3.06 3.26 1j0sA9 PHE 151 HD2 0.14 -0.03 -0.12 -0.04 7.28 7.23 1j0sA9 PHE 151 HE2 0.25 0.09 -0.06 -0.04 7.38 7.62 1j0sA9 PHE 151 HZ 0.16 0.01 -0.38 -0.04 7.32 7.07 1j0sA9 THR 152 H 0.17 0.66 0.26 -0.55 8.28 8.81 1j0sA9 THR 152 HA 0.06 0.18 1.01 -0.75 4.39 4.88 1j0sA9 THR 152 HB 0.05 -0.00 -0.06 -0.04 4.32 4.26 1j0sA9 THR 152 HG23 0.00 0.01 -0.08 -0.04 1.22 1.12 1j0sA9 VAL 153 H 0.05 0.24 0.13 -0.55 8.24 8.11 1j0sA9 VAL 153 HA 0.09 0.45 1.09 -0.75 4.13 5.00 1j0sA9 VAL 153 HB 0.03 -0.01 -0.01 -0.04 2.12 2.09 1j0sA9 VAL 153 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 1j0sA9 VAL 153 HG23 0.05 -0.01 -0.33 -0.04 0.95 0.61 1j0sA9 GLN 154 H 0.05 0.58 0.29 -0.55 8.47 8.85 1j0sA9 GLN 154 HA 0.03 0.20 0.91 -0.75 4.36 4.75 1j0sA9 GLN 154 HB2 0.03 0.01 -0.12 -0.04 2.15 2.03 1j0sA9 GLN 154 HB3 0.03 0.01 -0.07 -0.04 2.02 1.94 1j0sA9 GLN 154 HG2 0.02 0.03 0.14 -0.04 2.40 2.54 1j0sA9 GLN 154 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 1j0sA9 GLN 154 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1j0sA9 GLN 154 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1j0sA9 ASN 155 H 0.02 0.15 0.15 -0.55 8.53 8.30 1j0sA9 ASN 155 HA 0.02 0.15 0.70 -0.75 4.76 4.87 1j0sA9 ASN 155 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 1j0sA9 ASN 155 HB3 0.01 0.04 -0.09 -0.04 2.79 2.71 1j0sA9 ASN 155 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 1j0sA9 ASN 155 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1j0sA9 GLU 156 H 0.01 0.62 0.37 -0.55 8.60 9.05 1j0sA9 GLU 156 HA 0.01 0.06 0.63 -0.75 4.29 4.24 1j0sA9 GLU 156 HB2 0.00 0.02 -0.36 -0.04 2.09 1.71 1j0sA9 GLU 156 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1j0sA9 GLU 156 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 1j0sA9 GLU 156 HG3 -0.02 -0.08 -0.18 -0.04 2.34 2.01 1j0sA9 ASP 157 H 0.01 0.22 0.10 -0.55 8.40 8.18 1j0sA9 ASP 157 HA 0.01 0.24 0.71 -0.75 4.63 4.83 1j0sA9 ASP 157 HB2 0.01 0.03 -0.06 -0.04 2.71 2.65 1j0sA9 ASP 157 HB3 0.01 0.01 0.08 -0.04 2.70 2.75