============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 21 1.000 -4.385 -1.969 7.773 -99.200 -91.000 TYR 25 0.840 -7.274 -13.056 3.344 -99.200 -91.000 TYR 59 0.840 -1.055 -16.147 -4.630 -99.200 -91.000 TYR 67 0.840 2.903 0.796 5.169 -99.200 -91.000 TYR 71 0.840 -4.973 12.364 4.555 -99.200 -91.000 TYR 84 0.840 4.074 13.254 -6.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn9A12 MET 1 HA 0.08 -0.08 0.24 -0.75 4.52 4.00 1xn9A12 MET 1 HB2 0.11 0.20 0.10 -0.04 2.15 2.52 1xn9A12 MET 1 HB3 0.02 -0.08 0.01 -0.04 2.03 1.94 1xn9A12 MET 1 HG2 0.03 0.01 -0.37 -0.04 2.63 2.26 1xn9A12 MET 1 HG3 0.04 -0.03 -0.16 -0.04 2.56 2.37 1xn9A12 MET 1 HE3 0.00 0.00 -0.34 -0.04 2.10 1.72 1xn9A12 ASP 2 H 0.10 0.93 0.41 -0.55 8.40 9.29 1xn9A12 ASP 2 HA 0.04 0.22 1.04 -0.75 4.63 5.18 1xn9A12 ASP 2 HB2 0.05 0.02 0.09 -0.04 2.71 2.83 1xn9A12 ASP 2 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.62 1xn9A12 ILE 3 H 0.03 0.26 0.22 -0.55 8.25 8.21 1xn9A12 ILE 3 HA 0.14 0.37 1.05 -0.75 4.18 4.99 1xn9A12 ILE 3 HB -0.01 0.02 0.01 -0.04 1.89 1.87 1xn9A12 ILE 3 HG12 0.16 0.05 -0.13 -0.04 1.49 1.53 1xn9A12 ILE 3 HG13 0.04 0.01 -0.55 -0.04 1.21 0.67 1xn9A12 ILE 3 HG23 -0.08 -0.03 -0.19 -0.04 0.93 0.60 1xn9A12 ILE 3 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.62 1xn9A12 LYS 4 H 0.15 0.37 0.25 -0.55 8.42 8.64 1xn9A12 LYS 4 HA 0.04 0.19 0.99 -0.75 4.32 4.78 1xn9A12 LYS 4 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 1xn9A12 LYS 4 HB3 0.04 0.02 -0.09 -0.04 1.79 1.72 1xn9A12 LYS 4 HG2 0.06 -0.22 0.25 -0.04 1.46 1.50 1xn9A12 LYS 4 HG3 0.04 0.06 -0.20 -0.04 1.46 1.32 1xn9A12 LYS 4 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1xn9A12 LYS 4 HD3 0.02 0.05 -0.05 -0.04 1.68 1.66 1xn9A12 LYS 4 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 1xn9A12 LYS 4 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1xn9A12 ILE 5 H 0.02 0.20 0.08 -0.55 8.25 8.00 1xn9A12 ILE 5 HA 0.08 0.03 0.54 -0.75 4.18 4.08 1xn9A12 ILE 5 HB -0.00 0.01 0.13 -0.04 1.89 1.99 1xn9A12 ILE 5 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.34 1xn9A12 ILE 5 HG13 -0.04 -0.09 -0.08 -0.04 1.21 0.96 1xn9A12 ILE 5 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.71 1xn9A12 ILE 5 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1xn9A12 ILE 6 H 0.06 0.56 0.65 -0.55 8.25 8.97 1xn9A12 ILE 6 HA 0.00 0.06 0.49 -0.75 4.18 3.98 1xn9A12 ILE 6 HB -0.07 -0.09 -0.22 -0.04 1.89 1.47 1xn9A12 ILE 6 HG12 0.01 0.12 0.01 -0.04 1.49 1.59 1xn9A12 ILE 6 HG13 -0.06 -0.08 -0.21 -0.04 1.21 0.81 1xn9A12 ILE 6 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1xn9A12 ILE 6 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1xn9A12 LYS 7 H -0.04 0.26 0.31 -0.55 8.42 8.40 1xn9A12 LYS 7 HA -0.01 0.19 0.62 -0.75 4.32 4.37 1xn9A12 LYS 7 HB2 -0.03 -0.08 -0.11 -0.04 1.87 1.62 1xn9A12 LYS 7 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.69 1xn9A12 LYS 7 HG2 -0.01 -0.01 0.13 -0.04 1.46 1.53 1xn9A12 LYS 7 HG3 -0.01 0.28 -0.04 -0.04 1.46 1.65 1xn9A12 LYS 7 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1xn9A12 LYS 7 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1xn9A12 LYS 7 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 1xn9A12 LYS 7 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1xn9A12 ASP 8 H -0.01 0.24 0.11 -0.55 8.40 8.18 1xn9A12 ASP 8 HA -0.02 0.18 1.13 -0.75 4.63 5.16 1xn9A12 ASP 8 HB2 -0.02 0.02 -0.04 -0.04 2.71 2.62 1xn9A12 ASP 8 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.73 1xn9A12 LYS 9 H -0.02 0.82 0.26 -0.55 8.42 8.93 1xn9A12 LYS 9 HA -0.01 0.14 0.92 -0.75 4.32 4.61 1xn9A12 LYS 9 HB2 0.00 -0.02 0.04 -0.04 1.87 1.86 1xn9A12 LYS 9 HB3 0.00 0.13 0.21 -0.04 1.79 2.09 1xn9A12 LYS 9 HG2 -0.01 -0.12 -0.17 -0.04 1.46 1.13 1xn9A12 LYS 9 HG3 -0.01 0.07 0.07 -0.04 1.46 1.54 1xn9A12 LYS 9 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1xn9A12 LYS 9 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1xn9A12 LYS 9 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xn9A12 LYS 9 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1xn9A12 LYS 10 H -0.01 0.19 0.23 -0.55 8.42 8.27 1xn9A12 LYS 10 HA -0.04 0.23 1.01 -0.75 4.32 4.77 1xn9A12 LYS 10 HB2 -0.02 0.02 0.04 -0.04 1.87 1.87 1xn9A12 LYS 10 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 1xn9A12 LYS 10 HG2 -0.03 0.05 0.07 -0.04 1.46 1.51 1xn9A12 LYS 10 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.34 1xn9A12 LYS 10 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 1xn9A12 LYS 10 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 1xn9A12 LYS 10 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1xn9A12 LYS 10 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1xn9A12 ASN 11 H -0.04 0.44 0.10 -0.55 8.53 8.49 1xn9A12 ASN 11 HA -0.02 0.19 0.76 -0.75 4.76 4.94 1xn9A12 ASN 11 HB2 -0.04 0.08 -0.27 -0.04 2.88 2.62 1xn9A12 ASN 11 HB3 -0.06 -0.06 0.07 -0.04 2.79 2.70 1xn9A12 ASN 11 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 1xn9A12 ASN 11 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.75 1xn9A12 PRO 12 HA -0.01 0.14 0.54 -0.51 4.44 4.60 1xn9A12 PRO 12 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 1xn9A12 PRO 12 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1xn9A12 PRO 12 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 1xn9A12 PRO 12 HG3 -0.01 0.07 0.03 -0.04 2.03 2.09 1xn9A12 PRO 12 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 1xn9A12 PRO 12 HD3 -0.01 0.17 -0.03 -0.04 3.65 3.74 1xn9A12 LEU 13 H -0.01 0.06 -0.23 -0.55 8.37 7.65 1xn9A12 LEU 13 HA 0.01 0.15 0.45 -0.75 4.35 4.20 1xn9A12 LEU 13 HB2 0.00 -0.08 0.09 -0.04 1.64 1.61 1xn9A12 LEU 13 HB3 0.01 0.08 0.01 -0.04 1.64 1.70 1xn9A12 LEU 13 HG -0.00 -0.07 0.06 -0.04 1.64 1.59 1xn9A12 LEU 13 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1xn9A12 LEU 13 HD23 0.00 0.03 -0.01 -0.04 0.89 0.86 1xn9A12 LEU 14 H -0.01 0.03 -0.09 -0.55 8.37 7.75 1xn9A12 LEU 14 HA 0.03 0.19 0.51 -0.75 4.35 4.33 1xn9A12 LEU 14 HB2 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1xn9A12 LEU 14 HB3 0.04 0.05 0.01 -0.04 1.64 1.70 1xn9A12 LEU 14 HG -0.00 -0.08 -0.02 -0.04 1.64 1.50 1xn9A12 LEU 14 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1xn9A12 LEU 14 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 1xn9A12 ASN 15 H -0.01 0.06 -0.48 -0.55 8.53 7.55 1xn9A12 ASN 15 HA -0.00 0.02 0.31 -0.75 4.76 4.33 1xn9A12 ASN 15 HB2 0.06 0.13 -0.54 -0.04 2.88 2.49 1xn9A12 ASN 15 HB3 0.10 -0.12 0.30 -0.04 2.79 3.03 1xn9A12 ASN 15 HD21 0.03 -0.05 0.16 -0.04 7.03 7.13 1xn9A12 ASN 15 HD22 0.03 -0.00 0.06 -0.04 7.74 7.78 1xn9A12 ARG 16 H -0.11 0.11 -0.05 -0.55 8.46 7.85 1xn9A12 ARG 16 HA -0.49 0.22 1.00 -0.75 4.34 4.31 1xn9A12 ARG 16 HB2 -1.15 -0.03 -0.05 -0.04 1.90 0.63 1xn9A12 ARG 16 HB3 -0.66 0.06 -0.25 -0.04 1.80 0.90 1xn9A12 ARG 16 HG2 -0.15 -0.11 -0.15 -0.04 1.67 1.21 1xn9A12 ARG 16 HG3 -0.21 -0.03 -0.35 -0.04 1.67 1.04 1xn9A12 ARG 16 HD2 -0.14 0.04 -0.13 -0.04 3.22 2.95 1xn9A12 ARG 16 HD3 -0.05 0.01 -0.13 -0.04 3.22 3.01 1xn9A12 ARG 17 H -0.37 0.14 0.12 -0.55 8.46 7.79 1xn9A12 ARG 17 HA -0.09 0.06 0.81 -0.75 4.34 4.37 1xn9A12 ARG 17 HB2 -0.10 0.18 -0.13 -0.04 1.90 1.82 1xn9A12 ARG 17 HB3 -0.07 -0.16 0.07 -0.04 1.80 1.61 1xn9A12 ARG 17 HG2 -0.04 0.08 -0.06 -0.04 1.67 1.61 1xn9A12 ARG 17 HG3 -0.05 -0.09 0.25 -0.04 1.67 1.73 1xn9A12 ARG 17 HD2 -0.03 -0.05 -0.09 -0.04 3.22 3.00 1xn9A12 ARG 17 HD3 -0.04 0.02 -0.14 -0.04 3.22 3.01 1xn9A12 GLU 18 H -0.04 0.25 0.05 -0.55 8.60 8.32 1xn9A12 GLU 18 HA 0.01 0.26 0.92 -0.75 4.29 4.73 1xn9A12 GLU 18 HB2 0.02 -0.06 0.16 -0.04 2.09 2.16 1xn9A12 GLU 18 HB3 0.10 0.03 0.01 -0.04 1.99 2.08 1xn9A12 GLU 18 HG2 -0.03 -0.08 -0.14 -0.04 2.34 2.04 1xn9A12 GLU 18 HG3 0.02 0.01 -0.06 -0.04 2.34 2.27 1xn9A12 LEU 19 H 0.01 0.60 0.36 -0.55 8.37 8.80 1xn9A12 LEU 19 HA -0.03 0.24 1.19 -0.75 4.35 4.99 1xn9A12 LEU 19 HB2 0.02 -0.06 0.07 -0.04 1.64 1.63 1xn9A12 LEU 19 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1xn9A12 LEU 19 HG -0.02 -0.08 -0.45 -0.04 1.64 1.04 1xn9A12 LEU 19 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 1xn9A12 LEU 19 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 1xn9A12 ASP 20 H -0.08 0.72 0.45 -0.55 8.40 8.94 1xn9A12 ASP 20 HA -0.41 0.19 1.13 -0.75 4.63 4.78 1xn9A12 ASP 20 HB2 -0.21 -0.12 0.18 -0.04 2.71 2.51 1xn9A12 ASP 20 HB3 -0.49 0.03 0.07 -0.04 2.70 2.27 1xn9A12 PHE 21 H -0.41 0.32 0.29 -0.55 8.34 8.00 1xn9A12 PHE 21 HA -0.07 0.16 0.83 -0.75 4.62 4.79 1xn9A12 PHE 21 HB2 -0.03 -0.01 -0.13 -0.04 3.15 2.94 1xn9A12 PHE 21 HB3 -0.06 0.02 -0.27 -0.04 3.06 2.71 1xn9A12 PHE 21 HD2 -0.05 -0.03 -0.31 -0.04 7.28 6.85 1xn9A12 PHE 21 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.23 1xn9A12 PHE 21 HZ 0.00 -0.09 -0.13 -0.04 7.32 7.06 1xn9A12 ILE 22 H 0.13 0.43 0.35 -0.55 8.25 8.60 1xn9A12 ILE 22 HA -0.10 0.15 1.11 -0.75 4.18 4.59 1xn9A12 ILE 22 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 1xn9A12 ILE 22 HG12 -0.02 -0.09 -0.24 -0.04 1.49 1.10 1xn9A12 ILE 22 HG13 -0.00 0.04 -0.06 -0.04 1.21 1.14 1xn9A12 ILE 22 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 1xn9A12 ILE 22 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.74 1xn9A12 VAL 23 H 0.02 0.89 0.46 -0.55 8.24 9.06 1xn9A12 VAL 23 HA 0.16 0.38 1.17 -0.75 4.13 5.08 1xn9A12 VAL 23 HB 0.09 -0.03 0.24 -0.04 2.12 2.38 1xn9A12 VAL 23 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 1xn9A12 VAL 23 HG23 0.25 -0.04 -0.12 -0.04 0.95 1.01 1xn9A12 LYS 24 H 0.13 0.75 0.40 -0.55 8.42 9.15 1xn9A12 LYS 24 HA 0.12 0.22 1.18 -0.75 4.32 5.10 1xn9A12 LYS 24 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 1xn9A12 LYS 24 HB3 0.02 0.04 0.04 -0.04 1.79 1.84 1xn9A12 LYS 24 HG2 -0.02 0.16 0.07 -0.04 1.46 1.63 1xn9A12 LYS 24 HG3 0.04 -0.09 -0.28 -0.04 1.46 1.09 1xn9A12 LYS 24 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.54 1xn9A12 LYS 24 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1xn9A12 LYS 24 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1xn9A12 LYS 24 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1xn9A12 TYR 25 H -0.19 0.64 0.40 -0.55 8.29 8.59 1xn9A12 TYR 25 HA 0.00 0.07 0.53 -0.75 4.56 4.41 1xn9A12 TYR 25 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.01 1xn9A12 TYR 25 HB3 0.01 0.08 -0.20 -0.04 2.98 2.82 1xn9A12 TYR 25 HD2 -0.01 -0.06 -0.36 -0.04 7.15 6.68 1xn9A12 TYR 25 HE2 -0.03 0.00 -0.22 -0.04 6.85 6.56 1xn9A12 GLU 26 H 0.13 0.19 -0.01 -0.55 8.60 8.36 1xn9A12 GLU 26 HA -0.12 0.19 0.89 -0.75 4.29 4.49 1xn9A12 GLU 26 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1xn9A12 GLU 26 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 1xn9A12 GLU 26 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.25 1xn9A12 GLU 26 HG3 -0.10 0.21 0.00 -0.04 2.34 2.42 1xn9A12 GLY 27 H 0.14 0.30 -0.05 -0.55 8.43 8.27 1xn9A12 GLY 27 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 1xn9A12 GLY 27 HA3 0.08 0.13 0.70 -0.51 4.01 4.41 1xn9A12 SER 28 H 0.05 0.11 0.09 -0.55 8.46 8.17 1xn9A12 SER 28 HA 0.03 -0.03 0.34 -0.75 4.49 4.08 1xn9A12 SER 28 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.91 1xn9A12 SER 28 HB3 -0.01 0.01 0.07 -0.04 3.93 3.97 1xn9A12 THR 29 H -0.03 0.01 0.15 -0.55 8.28 7.87 1xn9A12 THR 29 HA -0.79 0.14 0.43 -0.75 4.39 3.41 1xn9A12 THR 29 HB -0.07 -0.07 0.09 -0.04 4.32 4.23 1xn9A12 THR 29 HG23 -0.15 0.05 -0.10 -0.04 1.22 0.97 1xn9A12 PRO 30 HA -0.14 0.09 0.49 -0.51 4.44 4.37 1xn9A12 PRO 30 HB2 -0.08 -0.02 -0.12 -0.04 2.28 2.01 1xn9A12 PRO 30 HB3 -0.13 0.12 -0.00 -0.04 2.02 1.96 1xn9A12 PRO 30 HG2 -0.20 -0.02 -0.05 -0.04 2.03 1.71 1xn9A12 PRO 30 HG3 -0.34 0.10 -0.08 -0.04 2.03 1.67 1xn9A12 PRO 30 HD2 -0.59 0.03 0.10 -0.04 3.68 3.18 1xn9A12 PRO 30 HD3 -1.70 0.20 0.11 -0.04 3.65 2.21 1xn9A12 SER 31 H -0.05 0.13 0.15 -0.55 8.46 8.14 1xn9A12 SER 31 HA -0.03 0.26 0.66 -0.75 4.49 4.62 1xn9A12 SER 31 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.92 1xn9A12 SER 31 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 1xn9A12 ARG 32 H -0.00 0.26 0.15 -0.55 8.46 8.31 1xn9A12 ARG 32 HA 0.04 0.11 0.31 -0.75 4.34 4.04 1xn9A12 ARG 32 HB2 0.01 0.00 0.12 -0.04 1.90 1.99 1xn9A12 ARG 32 HB3 0.03 0.07 -0.04 -0.04 1.80 1.82 1xn9A12 ARG 32 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 1xn9A12 ARG 32 HG3 0.02 0.01 0.06 -0.04 1.67 1.71 1xn9A12 ARG 32 HD2 0.03 0.06 -0.01 -0.04 3.22 3.25 1xn9A12 ARG 32 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 1xn9A12 ASN 33 H 0.00 0.09 -0.22 -0.55 8.53 7.86 1xn9A12 ASN 33 HA 0.01 0.15 0.41 -0.75 4.76 4.57 1xn9A12 ASN 33 HB2 -0.00 -0.02 -0.02 -0.04 2.88 2.80 1xn9A12 ASN 33 HB3 -0.00 0.07 -0.00 -0.04 2.79 2.81 1xn9A12 ASN 33 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1xn9A12 ASN 33 HD22 0.00 0.06 -0.00 -0.04 7.74 7.75 1xn9A12 ASP 34 H -0.01 0.06 -0.52 -0.55 8.40 7.39 1xn9A12 ASP 34 HA -0.01 0.13 0.43 -0.75 4.63 4.43 1xn9A12 ASP 34 HB2 -0.02 -0.18 0.21 -0.04 2.71 2.68 1xn9A12 ASP 34 HB3 -0.02 0.10 -0.07 -0.04 2.70 2.67 1xn9A12 VAL 35 H 0.01 0.61 -0.06 -0.55 8.24 8.26 1xn9A12 VAL 35 HA 0.01 0.11 0.33 -0.75 4.13 3.84 1xn9A12 VAL 35 HB 0.10 0.02 0.01 -0.04 2.12 2.20 1xn9A12 VAL 35 HG13 0.29 -0.00 -0.23 -0.04 0.97 0.99 1xn9A12 VAL 35 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 1xn9A12 ARG 36 H 0.02 0.53 -0.27 -0.55 8.46 8.18 1xn9A12 ARG 36 HA -0.03 0.02 0.28 -0.75 4.34 3.85 1xn9A12 ARG 36 HB2 0.01 0.16 0.17 -0.04 1.90 2.20 1xn9A12 ARG 36 HB3 -0.00 0.01 -0.11 -0.04 1.80 1.66 1xn9A12 ARG 36 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 1xn9A12 ARG 36 HG3 0.04 -0.02 -0.14 -0.04 1.67 1.52 1xn9A12 ARG 36 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.01 1xn9A12 ARG 36 HD3 0.02 0.20 -0.28 -0.04 3.22 3.12 1xn9A12 ASN 37 H -0.01 0.49 -0.30 -0.55 8.53 8.16 1xn9A12 ASN 37 HA -0.02 -0.02 0.30 -0.75 4.76 4.26 1xn9A12 ASN 37 HB2 -0.01 0.17 0.19 -0.04 2.88 3.19 1xn9A12 ASN 37 HB3 -0.02 0.01 -0.07 -0.04 2.79 2.67 1xn9A12 ASN 37 HD21 -0.01 0.10 0.00 -0.04 7.03 7.08 1xn9A12 ASN 37 HD22 -0.01 -0.08 -0.00 -0.04 7.74 7.61 1xn9A12 LYS 38 H -0.04 0.29 -0.65 -0.55 8.42 7.46 1xn9A12 LYS 38 HA -0.04 0.07 0.46 -0.75 4.32 4.05 1xn9A12 LYS 38 HB2 -0.03 0.14 0.09 -0.04 1.87 2.03 1xn9A12 LYS 38 HB3 -0.08 0.02 0.08 -0.04 1.79 1.78 1xn9A12 LYS 38 HG2 -0.05 -0.06 -0.09 -0.04 1.46 1.22 1xn9A12 LYS 38 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.39 1xn9A12 LYS 38 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1xn9A12 LYS 38 HD3 -0.00 -0.02 -0.16 -0.04 1.68 1.46 1xn9A12 LYS 38 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.86 1xn9A12 LYS 38 HE3 0.00 0.20 0.03 -0.04 2.99 3.19 1xn9A12 LEU 39 H -0.14 0.77 0.06 -0.55 8.37 8.51 1xn9A12 LEU 39 HA -0.20 0.01 0.40 -0.75 4.35 3.82 1xn9A12 LEU 39 HB2 -0.30 0.14 0.09 -0.04 1.64 1.53 1xn9A12 LEU 39 HB3 -0.18 0.01 -0.04 -0.04 1.64 1.38 1xn9A12 LEU 39 HG -0.38 -0.03 -0.04 -0.04 1.64 1.15 1xn9A12 LEU 39 HD13 -1.59 -0.00 -0.13 -0.04 0.93 -0.83 1xn9A12 LEU 39 HD23 -0.29 0.00 -0.11 -0.04 0.89 0.44 1xn9A12 ALA 40 H -0.07 1.02 0.01 -0.55 8.40 8.82 1xn9A12 ALA 40 HA -0.04 -0.07 0.19 -0.75 4.34 3.66 1xn9A12 ALA 40 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 1xn9A12 ALA 41 H -0.05 0.30 -0.75 -0.55 8.40 7.36 1xn9A12 ALA 41 HA -0.03 0.02 0.52 -0.75 4.34 4.10 1xn9A12 ALA 41 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1xn9A12 MET 42 H -0.07 0.44 -0.00 -0.55 8.47 8.30 1xn9A12 MET 42 HA -0.04 0.03 0.50 -0.75 4.52 4.25 1xn9A12 MET 42 HB2 -0.11 -0.00 0.26 -0.04 2.15 2.26 1xn9A12 MET 42 HB3 -0.07 -0.08 -0.00 -0.04 2.03 1.83 1xn9A12 MET 42 HG2 -0.05 -0.05 0.03 -0.04 2.63 2.52 1xn9A12 MET 42 HG3 -0.06 0.16 0.05 -0.04 2.56 2.67 1xn9A12 MET 42 HE3 -0.06 0.01 -0.09 -0.04 2.10 1.92 1xn9A12 LEU 43 H -0.06 0.92 0.02 -0.55 8.37 8.70 1xn9A12 LEU 43 HA -0.04 0.12 0.59 -0.75 4.35 4.28 1xn9A12 LEU 43 HB2 -0.04 -0.05 -0.08 -0.04 1.64 1.43 1xn9A12 LEU 43 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 1xn9A12 LEU 43 HG -0.09 0.16 -0.16 -0.04 1.64 1.51 1xn9A12 LEU 43 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 1xn9A12 LEU 43 HD23 -0.09 0.00 -0.21 -0.04 0.89 0.55 1xn9A12 ASN 44 H -0.03 0.12 -1.02 -0.55 8.53 7.05 1xn9A12 ASN 44 HA -0.02 0.07 0.35 -0.75 4.76 4.41 1xn9A12 ASN 44 HB2 -0.01 -0.10 0.20 -0.04 2.88 2.93 1xn9A12 ASN 44 HB3 -0.02 0.02 0.02 -0.04 2.79 2.78 1xn9A12 ASN 44 HD21 -0.01 -0.10 -0.11 -0.04 7.03 6.76 1xn9A12 ASN 44 HD22 -0.01 -0.10 0.01 -0.04 7.74 7.60 1xn9A12 ALA 45 H -0.02 0.17 -0.35 -0.55 8.40 7.65 1xn9A12 ALA 45 HA -0.00 0.20 0.85 -0.75 4.34 4.63 1xn9A12 ALA 45 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.24 1xn9A12 PRO 46 HA -0.00 0.09 0.55 -0.51 4.44 4.57 1xn9A12 PRO 46 HB2 0.01 -0.18 0.03 -0.04 2.28 2.09 1xn9A12 PRO 46 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1xn9A12 PRO 46 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1xn9A12 PRO 46 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1xn9A12 PRO 46 HD2 0.02 0.14 0.15 -0.04 3.68 3.95 1xn9A12 PRO 46 HD3 0.01 0.23 0.22 -0.04 3.65 4.06 1xn9A12 LEU 47 H -0.00 0.21 0.17 -0.55 8.37 8.20 1xn9A12 LEU 47 HA 0.00 0.08 0.29 -0.75 4.35 3.97 1xn9A12 LEU 47 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 1xn9A12 LEU 47 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 1xn9A12 LEU 47 HG 0.00 0.05 -0.08 -0.04 1.64 1.57 1xn9A12 LEU 47 HD13 -0.01 0.03 -0.34 -0.04 0.93 0.57 1xn9A12 LEU 47 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 1xn9A12 GLU 48 H 0.00 0.02 -0.18 -0.55 8.60 7.90 1xn9A12 GLU 48 HA -0.01 0.07 0.30 -0.75 4.29 3.91 1xn9A12 GLU 48 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1xn9A12 GLU 48 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 1xn9A12 GLU 48 HG2 -0.02 -0.03 -0.26 -0.04 2.34 1.99 1xn9A12 GLU 48 HG3 -0.03 0.07 -0.14 -0.04 2.34 2.20 1xn9A12 LEU 49 H 0.02 0.05 -0.36 -0.55 8.37 7.53 1xn9A12 LEU 49 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1xn9A12 LEU 49 HB2 0.05 0.16 0.06 -0.04 1.64 1.87 1xn9A12 LEU 49 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.65 1xn9A12 LEU 49 HG 0.02 -0.09 -0.08 -0.04 1.64 1.45 1xn9A12 LEU 49 HD13 0.04 0.04 -0.30 -0.04 0.93 0.68 1xn9A12 LEU 49 HD23 0.01 -0.05 -0.37 -0.04 0.89 0.43 1xn9A12 LEU 50 H 0.04 0.24 -0.36 -0.55 8.37 7.74 1xn9A12 LEU 50 HA 0.10 0.13 0.72 -0.75 4.35 4.55 1xn9A12 LEU 50 HB2 0.02 0.02 -0.06 -0.04 1.64 1.58 1xn9A12 LEU 50 HB3 0.02 -0.09 -0.03 -0.04 1.64 1.50 1xn9A12 LEU 50 HG 0.03 0.01 -0.12 -0.04 1.64 1.53 1xn9A12 LEU 50 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1xn9A12 LEU 50 HD23 -0.02 -0.04 -0.13 -0.04 0.89 0.67 1xn9A12 VAL 51 H 0.12 0.29 0.35 -0.55 8.24 8.45 1xn9A12 VAL 51 HA 0.06 0.16 0.79 -0.75 4.13 4.39 1xn9A12 VAL 51 HB 0.16 -0.08 0.02 -0.04 2.12 2.18 1xn9A12 VAL 51 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 1xn9A12 VAL 51 HG23 0.05 0.15 -0.38 -0.04 0.95 0.73 1xn9A12 ILE 52 H 0.07 0.26 0.14 -0.55 8.25 8.16 1xn9A12 ILE 52 HA 0.13 0.18 1.00 -0.75 4.18 4.73 1xn9A12 ILE 52 HB 0.07 -0.01 0.02 -0.04 1.89 1.93 1xn9A12 ILE 52 HG12 0.08 -0.07 -0.56 -0.04 1.49 0.90 1xn9A12 ILE 52 HG13 0.08 0.02 -0.11 -0.04 1.21 1.16 1xn9A12 ILE 52 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.73 1xn9A12 ILE 52 HD13 0.20 0.00 -0.20 -0.04 0.88 0.85 1xn9A12 GLN 53 H 0.11 0.90 0.30 -0.55 8.47 9.24 1xn9A12 GLN 53 HA 0.05 0.09 0.53 -0.75 4.36 4.27 1xn9A12 GLN 53 HB2 0.08 0.01 0.10 -0.04 2.15 2.30 1xn9A12 GLN 53 HB3 0.08 -0.10 0.28 -0.04 2.02 2.24 1xn9A12 GLN 53 HG2 -0.02 -0.01 -0.14 -0.04 2.40 2.20 1xn9A12 GLN 53 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1xn9A12 GLN 53 HE21 -0.16 -0.02 0.03 -0.04 6.97 6.77 1xn9A12 GLN 53 HE22 -0.18 -0.01 -0.01 -0.04 7.69 7.45 1xn9A12 ARG 54 H 0.06 0.08 0.05 -0.55 8.46 8.09 1xn9A12 ARG 54 HA 0.02 0.04 0.37 -0.75 4.34 4.02 1xn9A12 ARG 54 HB2 -0.00 0.02 -0.40 -0.04 1.90 1.47 1xn9A12 ARG 54 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.67 1xn9A12 ARG 54 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 1xn9A12 ARG 54 HG3 0.01 0.01 0.22 -0.04 1.67 1.87 1xn9A12 ARG 54 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1xn9A12 ARG 54 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 1xn9A12 ILE 55 H 0.02 0.13 0.13 -0.55 8.25 7.98 1xn9A12 ILE 55 HA -0.01 0.29 0.91 -0.75 4.18 4.62 1xn9A12 ILE 55 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 1xn9A12 ILE 55 HG12 -0.02 0.03 -0.28 -0.04 1.49 1.17 1xn9A12 ILE 55 HG13 0.04 -0.10 -0.20 -0.04 1.21 0.91 1xn9A12 ILE 55 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.56 1xn9A12 ILE 55 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 1xn9A12 LYS 56 H -0.01 0.88 0.42 -0.55 8.42 9.15 1xn9A12 LYS 56 HA 0.02 0.15 1.03 -0.75 4.32 4.78 1xn9A12 LYS 56 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 1xn9A12 LYS 56 HB3 0.02 0.01 0.03 -0.04 1.79 1.82 1xn9A12 LYS 56 HG2 0.01 0.00 0.00 -0.04 1.46 1.44 1xn9A12 LYS 56 HG3 0.01 0.10 -0.32 -0.04 1.46 1.20 1xn9A12 LYS 56 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 1xn9A12 LYS 56 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.56 1xn9A12 LYS 56 HE2 -0.01 0.03 -0.34 -0.04 2.99 2.63 1xn9A12 LYS 56 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1xn9A12 THR 57 H 0.05 0.17 0.15 -0.55 8.28 8.10 1xn9A12 THR 57 HA 0.07 0.18 0.96 -0.75 4.39 4.84 1xn9A12 THR 57 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 1xn9A12 THR 57 HG23 0.10 0.00 0.01 -0.04 1.22 1.29 1xn9A12 GLU 58 H 0.05 0.73 0.44 -0.55 8.60 9.27 1xn9A12 GLU 58 HA 0.11 0.21 0.79 -0.75 4.29 4.64 1xn9A12 GLU 58 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 1xn9A12 GLU 58 HB3 0.04 -0.09 0.09 -0.04 1.99 1.98 1xn9A12 GLU 58 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 1xn9A12 GLU 58 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 1xn9A12 TYR 59 H 0.16 0.25 0.11 -0.55 8.29 8.26 1xn9A12 TYR 59 HA 0.00 0.14 0.98 -0.75 4.56 4.92 1xn9A12 TYR 59 HB2 0.00 0.01 0.13 -0.04 3.06 3.16 1xn9A12 TYR 59 HB3 0.00 0.04 0.12 -0.04 2.98 3.10 1xn9A12 TYR 59 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 1xn9A12 TYR 59 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 1xn9A12 GLY 60 H -0.05 0.07 0.13 -0.55 8.43 8.04 1xn9A12 GLY 60 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1xn9A12 GLY 60 HA3 0.03 0.27 0.89 -0.51 4.01 4.69 1xn9A12 MET 61 H -0.04 -0.07 -0.05 -0.55 8.47 7.76 1xn9A12 MET 61 HA -0.05 0.31 0.90 -0.75 4.52 4.92 1xn9A12 MET 61 HB2 -0.03 0.07 0.07 -0.04 2.15 2.21 1xn9A12 MET 61 HB3 -0.01 0.06 -0.14 -0.04 2.03 1.89 1xn9A12 MET 61 HG2 -0.01 -0.15 -0.12 -0.04 2.63 2.31 1xn9A12 MET 61 HG3 -0.04 -0.05 -0.24 -0.04 2.56 2.19 1xn9A12 MET 61 HE3 0.02 0.00 -0.07 -0.04 2.10 2.00 1xn9A12 GLN 62 H -0.14 -0.17 0.04 -0.55 8.47 7.65 1xn9A12 GLN 62 HA -0.34 0.03 0.35 -0.75 4.36 3.65 1xn9A12 GLN 62 HB2 -0.33 0.16 0.05 -0.04 2.15 2.00 1xn9A12 GLN 62 HB3 -0.72 0.04 0.19 -0.04 2.02 1.50 1xn9A12 GLN 62 HG2 -0.16 -0.06 -0.17 -0.04 2.40 1.98 1xn9A12 GLN 62 HG3 -0.18 0.03 -0.00 -0.04 2.39 2.20 1xn9A12 GLN 62 HE21 -0.33 0.04 0.03 -0.04 6.97 6.66 1xn9A12 GLN 62 HE22 -0.13 0.02 0.02 -0.04 7.69 7.56 1xn9A12 GLU 63 H -0.08 -0.02 -0.10 -0.55 8.60 7.85 1xn9A12 GLU 63 HA 0.04 0.31 1.11 -0.75 4.29 4.99 1xn9A12 GLU 63 HB2 -0.03 0.17 -0.08 -0.04 2.09 2.10 1xn9A12 GLU 63 HB3 -0.01 -0.15 -0.06 -0.04 1.99 1.73 1xn9A12 GLU 63 HG2 0.06 0.24 0.05 -0.04 2.34 2.65 1xn9A12 GLU 63 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.17 1xn9A12 SER 64 H 0.16 1.06 0.45 -0.55 8.46 9.59 1xn9A12 SER 64 HA 0.06 0.36 1.10 -0.75 4.49 5.26 1xn9A12 SER 64 HB2 0.07 0.01 0.02 -0.04 3.95 4.02 1xn9A12 SER 64 HB3 0.02 -0.05 -0.19 -0.04 3.93 3.68 1xn9A12 LYS 65 H -0.01 0.60 0.38 -0.55 8.42 8.83 1xn9A12 LYS 65 HA -0.23 0.18 1.19 -0.75 4.32 4.71 1xn9A12 LYS 65 HB2 -0.12 0.13 0.20 -0.04 1.87 2.03 1xn9A12 LYS 65 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.70 1xn9A12 LYS 65 HG2 0.00 0.04 0.16 -0.04 1.46 1.62 1xn9A12 LYS 65 HG3 0.01 -0.00 -0.19 -0.04 1.46 1.24 1xn9A12 LYS 65 HD2 0.09 -0.01 -0.03 -0.04 1.69 1.71 1xn9A12 LYS 65 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 1xn9A12 LYS 65 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1xn9A12 LYS 65 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1xn9A12 GLY 66 H -0.64 0.39 0.25 -0.55 8.43 7.90 1xn9A12 GLY 66 HA2 -0.00 0.35 0.76 -0.51 4.01 4.61 1xn9A12 GLY 66 HA3 -0.10 -0.06 0.17 -0.51 4.01 3.52 1xn9A12 TYR 67 H 0.26 0.22 0.21 -0.55 8.29 8.43 1xn9A12 TYR 67 HA -0.00 0.20 0.86 -0.75 4.56 4.86 1xn9A12 TYR 67 HB2 -0.02 -0.06 0.26 -0.04 3.06 3.20 1xn9A12 TYR 67 HB3 0.01 0.08 0.03 -0.04 2.98 3.06 1xn9A12 TYR 67 HD2 -0.05 -0.04 -0.04 -0.04 7.15 6.98 1xn9A12 TYR 67 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 1xn9A12 ALA 68 H 0.22 0.48 0.44 -0.55 8.40 8.99 1xn9A12 ALA 68 HA 0.16 0.11 1.09 -0.75 4.34 4.95 1xn9A12 ALA 68 HB3 0.19 -0.01 0.08 -0.04 1.41 1.63 1xn9A12 LYS 69 H 0.12 0.66 0.32 -0.55 8.42 8.96 1xn9A12 LYS 69 HA -0.00 0.35 1.14 -0.75 4.32 5.06 1xn9A12 LYS 69 HB2 0.26 -0.02 0.07 -0.04 1.87 2.14 1xn9A12 LYS 69 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.71 1xn9A12 LYS 69 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 1xn9A12 LYS 69 HG3 0.10 -0.04 -0.62 -0.04 1.46 0.85 1xn9A12 LYS 69 HD2 0.17 0.03 -0.11 -0.04 1.69 1.74 1xn9A12 LYS 69 HD3 0.08 -0.00 -0.11 -0.04 1.68 1.60 1xn9A12 LYS 69 HE2 0.07 0.01 -0.10 -0.04 2.99 2.92 1xn9A12 LYS 69 HE3 0.11 0.01 -0.21 -0.04 2.99 2.86 1xn9A12 LEU 70 H -0.08 0.70 0.35 -0.55 8.37 8.80 1xn9A12 LEU 70 HA 0.09 0.21 0.88 -0.75 4.35 4.78 1xn9A12 LEU 70 HB2 -0.00 -0.04 -0.06 -0.04 1.64 1.49 1xn9A12 LEU 70 HB3 -0.04 -0.02 0.09 -0.04 1.64 1.64 1xn9A12 LEU 70 HG -0.01 -0.01 -0.32 -0.04 1.64 1.25 1xn9A12 LEU 70 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1xn9A12 LEU 70 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 1xn9A12 TYR 71 H 0.26 0.32 0.10 -0.55 8.29 8.42 1xn9A12 TYR 71 HA 0.00 0.21 1.00 -0.75 4.56 5.02 1xn9A12 TYR 71 HB2 0.00 0.06 0.10 -0.04 3.06 3.18 1xn9A12 TYR 71 HB3 0.00 -0.06 0.18 -0.04 2.98 3.06 1xn9A12 TYR 71 HD2 0.01 0.26 -0.05 -0.04 7.15 7.32 1xn9A12 TYR 71 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 1xn9A12 GLU 72 H 0.13 0.28 0.27 -0.55 8.60 8.74 1xn9A12 GLU 72 HA 0.05 0.21 0.81 -0.75 4.29 4.61 1xn9A12 GLU 72 HB2 0.05 -0.01 0.14 -0.04 2.09 2.22 1xn9A12 GLU 72 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1xn9A12 GLU 72 HG2 0.01 0.05 -0.13 -0.04 2.34 2.24 1xn9A12 GLU 72 HG3 0.01 0.07 -0.09 -0.04 2.34 2.28 1xn9A12 ASP 73 H 0.11 0.17 0.22 -0.55 8.40 8.35 1xn9A12 ASP 73 HA 0.03 0.29 0.91 -0.75 4.63 5.10 1xn9A12 ASP 73 HB2 0.04 -0.08 0.04 -0.04 2.71 2.67 1xn9A12 ASP 73 HB3 0.02 -0.11 0.13 -0.04 2.70 2.70 1xn9A12 ALA 74 H -0.00 0.19 0.16 -0.55 8.40 8.20 1xn9A12 ALA 74 HA -0.07 0.22 0.57 -0.75 4.34 4.31 1xn9A12 ALA 74 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1xn9A12 ASP 75 H -0.01 0.09 0.06 -0.55 8.40 8.00 1xn9A12 ASP 75 HA -0.01 0.11 0.33 -0.75 4.63 4.30 1xn9A12 ASP 75 HB2 0.00 -0.04 0.14 -0.04 2.71 2.78 1xn9A12 ASP 75 HB3 0.01 0.07 -0.07 -0.04 2.70 2.67 1xn9A12 ARG 76 H 0.02 -0.00 -0.46 -0.55 8.46 7.46 1xn9A12 ARG 76 HA 0.03 0.09 0.36 -0.75 4.34 4.07 1xn9A12 ARG 76 HB2 0.07 -0.13 0.08 -0.04 1.90 1.87 1xn9A12 ARG 76 HB3 0.14 0.18 -0.02 -0.04 1.80 2.06 1xn9A12 ARG 76 HG2 0.04 -0.07 0.00 -0.04 1.67 1.60 1xn9A12 ARG 76 HG3 0.06 0.03 0.03 -0.04 1.67 1.75 1xn9A12 ARG 76 HD2 0.08 0.22 -0.04 -0.04 3.22 3.44 1xn9A12 ARG 76 HD3 0.05 -0.09 0.03 -0.04 3.22 3.17 1xn9A12 MET 77 H -0.06 0.26 -0.15 -0.55 8.47 7.97 1xn9A12 MET 77 HA -0.28 0.04 0.34 -0.75 4.52 3.86 1xn9A12 MET 77 HB2 -0.92 0.04 0.16 -0.04 2.15 1.38 1xn9A12 MET 77 HB3 -0.28 0.08 0.22 -0.04 2.03 2.02 1xn9A12 MET 77 HG2 -0.26 -0.01 -0.25 -0.04 2.63 2.06 1xn9A12 MET 77 HG3 -0.54 -0.07 0.01 -0.04 2.56 1.92 1xn9A12 MET 77 HE3 -0.15 -0.01 -0.04 -0.04 2.10 1.86 1xn9A12 LYS 78 H -0.07 0.47 -0.38 -0.55 8.42 7.88 1xn9A12 LYS 78 HA -0.05 0.05 0.42 -0.75 4.32 3.98 1xn9A12 LYS 78 HB2 -0.02 0.10 0.16 -0.04 1.87 2.06 1xn9A12 LYS 78 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.70 1xn9A12 LYS 78 HG2 -0.06 -0.02 -0.06 -0.04 1.46 1.27 1xn9A12 LYS 78 HG3 -0.05 0.10 -0.13 -0.04 1.46 1.33 1xn9A12 LYS 78 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1xn9A12 LYS 78 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 1xn9A12 LYS 78 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.89 1xn9A12 LYS 78 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1xn9A12 GLN 79 H -0.00 0.56 0.09 -0.55 8.47 8.56 1xn9A12 GLN 79 HA 0.01 0.02 0.34 -0.75 4.36 3.97 1xn9A12 GLN 79 HB2 0.02 0.07 0.19 -0.04 2.15 2.38 1xn9A12 GLN 79 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 1xn9A12 GLN 79 HG2 0.01 0.00 0.04 -0.04 2.40 2.42 1xn9A12 GLN 79 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1xn9A12 GLN 79 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1xn9A12 GLN 79 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1xn9A12 VAL 80 H 0.03 0.81 -0.28 -0.55 8.24 8.24 1xn9A12 VAL 80 HA 0.06 0.02 0.46 -0.75 4.13 3.92 1xn9A12 VAL 80 HB 0.11 0.04 0.12 -0.04 2.12 2.35 1xn9A12 VAL 80 HG13 0.16 -0.05 -0.10 -0.04 0.97 0.94 1xn9A12 VAL 80 HG23 0.13 -0.06 -0.07 -0.04 0.95 0.91 1xn9A12 GLU 81 H 0.00 0.78 0.01 -0.55 8.60 8.84 1xn9A12 GLU 81 HA 0.04 -0.01 0.45 -0.75 4.29 4.02 1xn9A12 GLU 81 HB2 -0.04 0.23 0.21 -0.04 2.09 2.45 1xn9A12 GLU 81 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1xn9A12 GLU 81 HG2 0.03 -0.04 0.12 -0.04 2.34 2.40 1xn9A12 GLU 81 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1xn9A12 GLN 82 H 0.03 0.22 -1.01 -0.55 8.47 7.17 1xn9A12 GLN 82 HA 0.03 0.06 0.67 -0.75 4.36 4.37 1xn9A12 GLN 82 HB2 0.02 0.08 0.09 -0.04 2.15 2.29 1xn9A12 GLN 82 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 1xn9A12 GLN 82 HG2 0.01 -0.08 0.02 -0.04 2.40 2.31 1xn9A12 GLN 82 HG3 0.01 0.01 -0.11 -0.04 2.39 2.26 1xn9A12 GLN 82 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.86 1xn9A12 GLN 82 HE22 -0.01 -0.09 -0.12 -0.04 7.69 7.43 1xn9A12 GLU 83 H 0.07 0.48 -0.32 -0.55 8.60 8.28 1xn9A12 GLU 83 HA 0.06 0.08 0.49 -0.75 4.29 4.17 1xn9A12 GLU 83 HB2 0.10 0.04 0.15 -0.04 2.09 2.33 1xn9A12 GLU 83 HB3 0.09 -0.09 0.05 -0.04 1.99 2.01 1xn9A12 GLU 83 HG2 0.05 0.17 0.12 -0.04 2.34 2.64 1xn9A12 GLU 83 HG3 0.06 0.05 0.27 -0.04 2.34 2.68 1xn9A12 TYR 84 H 0.20 0.18 -0.22 -0.55 8.29 7.89 1xn9A12 TYR 84 HA 0.01 0.15 0.63 -0.75 4.56 4.60 1xn9A12 TYR 84 HB2 0.02 -0.02 0.07 -0.04 3.06 3.09 1xn9A12 TYR 84 HB3 0.01 0.02 0.10 -0.04 2.98 3.07 1xn9A12 TYR 84 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1xn9A12 TYR 84 HE2 0.00 -0.02 0.00 -0.04 6.85 6.80 1xn9A12 VAL 85 H 0.05 0.25 -1.12 -0.55 8.24 6.87 1xn9A12 VAL 85 HA 0.01 0.18 0.84 -0.75 4.13 4.40 1xn9A12 VAL 85 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1xn9A12 VAL 85 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 1xn9A12 VAL 85 HG23 0.06 -0.06 -0.12 -0.04 0.95 0.79 1xn9A12 LEU 86 H 0.00 0.09 0.08 -0.55 8.37 8.00 1xn9A12 LEU 86 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1xn9A12 LEU 86 HB2 -0.00 0.02 0.10 -0.04 1.64 1.71 1xn9A12 LEU 86 HB3 -0.00 -0.04 0.15 -0.04 1.64 1.70 1xn9A12 LEU 86 HG 0.01 0.04 0.16 -0.04 1.64 1.81 1xn9A12 LEU 86 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 1xn9A12 LEU 86 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1xn9A12 LYS 87 H -0.02 0.29 0.45 -0.55 8.42 8.59 1xn9A12 LYS 87 HA 0.00 0.14 0.82 -0.75 4.32 4.52 1xn9A12 LYS 87 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.95 1xn9A12 LYS 87 HB3 -0.01 0.21 0.06 -0.04 1.79 2.00 1xn9A12 LYS 87 HG2 -0.04 -0.01 0.10 -0.04 1.46 1.46 1xn9A12 LYS 87 HG3 -0.03 -0.05 -0.23 -0.04 1.46 1.11 1xn9A12 LYS 87 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1xn9A12 LYS 87 HD3 -0.09 0.08 0.04 -0.04 1.68 1.68 1xn9A12 LYS 87 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1xn9A12 LYS 87 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1xn9A12 ARG 88 H -0.00 0.21 0.22 -0.55 8.46 8.33 1xn9A12 ARG 88 HA -0.01 0.21 0.85 -0.75 4.34 4.64 1xn9A12 ARG 88 HB2 -0.00 0.03 -0.05 -0.04 1.90 1.84 1xn9A12 ARG 88 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 1xn9A12 ARG 88 HG2 -0.00 -0.06 0.09 -0.04 1.67 1.65 1xn9A12 ARG 88 HG3 -0.00 0.10 -0.09 -0.04 1.67 1.64 1xn9A12 ARG 88 HD2 -0.00 0.10 0.00 -0.04 3.22 3.28 1xn9A12 ARG 88 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1xn9A12 ASN 89 H -0.00 0.16 0.05 -0.55 8.53 8.19 1xn9A12 ASN 89 HA 0.00 0.16 0.66 -0.75 4.76 4.83 1xn9A12 ASN 89 HB2 -0.00 -0.01 0.13 -0.04 2.88 2.96 1xn9A12 ASN 89 HB3 -0.00 -0.00 0.16 -0.04 2.79 2.91 1xn9A12 ASN 89 HD21 -0.01 0.05 -0.20 -0.04 7.03 6.83 1xn9A12 ASN 89 HD22 -0.01 -0.02 -0.12 -0.04 7.74 7.55 1xn9A12 ALA 90 H 0.00 0.26 0.01 -0.55 8.40 8.12 1xn9A12 ALA 90 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1xn9A12 ALA 90 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 1xn9A12 VAL 91 H 0.00 0.09 0.12 -0.55 8.24 7.90 1xn9A12 VAL 91 HA 0.00 0.03 0.41 -0.75 4.13 3.82 1xn9A12 VAL 91 HB 0.00 -0.07 0.17 -0.04 2.12 2.18 1xn9A12 VAL 91 HG13 0.00 0.00 0.08 -0.04 0.97 1.01 1xn9A12 VAL 91 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1xn9A12 PRO 92 HA 0.00 0.10 0.50 -0.51 4.44 4.53 1xn9A12 PRO 92 HB2 0.00 -0.10 0.14 -0.04 2.28 2.28 1xn9A12 PRO 92 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 1xn9A12 PRO 92 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 1xn9A12 PRO 92 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1xn9A12 PRO 92 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1xn9A12 PRO 92 HD3 0.00 0.09 0.19 -0.04 3.65 3.89 1xn9A12 GLY 93 H 0.00 0.04 0.10 -0.55 8.43 8.02 1xn9A12 GLY 93 HA2 0.00 0.10 0.40 -0.51 4.01 4.00 1xn9A12 GLY 93 HA3 0.00 -0.07 0.41 -0.51 4.01 3.84 1xn9A12 SER 94 H 0.00 0.07 0.04 -0.55 8.46 8.02 1xn9A12 SER 94 HA 0.00 0.24 0.74 -0.75 4.49 4.72 1xn9A12 SER 94 HB2 0.00 0.02 0.20 -0.04 3.95 4.13 1xn9A12 SER 94 HB3 0.00 0.07 -0.13 -0.04 3.93 3.84 1xn9A12 GLU 95 H 0.00 0.31 0.20 -0.55 8.60 8.56 1xn9A12 GLU 95 HA 0.00 0.10 0.53 -0.75 4.29 4.17 1xn9A12 GLU 95 HB2 0.00 0.09 -0.34 -0.04 2.09 1.80 1xn9A12 GLU 95 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.86 1xn9A12 GLU 95 HG2 0.00 -0.15 0.13 -0.04 2.34 2.28 1xn9A12 GLU 95 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1xn9A12 THR 96 H 0.00 0.24 0.10 -0.55 8.28 8.08 1xn9A12 THR 96 HA 0.00 0.03 0.44 -0.75 4.39 4.11 1xn9A12 THR 96 HB 0.00 0.23 0.19 -0.04 4.32 4.69 1xn9A12 THR 96 HG23 0.00 -0.02 -0.20 -0.04 1.22 0.96 1xn9A12 GLU 97 H 0.00 0.25 0.15 -0.55 8.60 8.46 1xn9A12 GLU 97 HA 0.00 0.20 0.98 -0.75 4.29 4.72 1xn9A12 GLU 97 HB2 0.00 -0.05 -0.09 -0.04 2.09 1.91 1xn9A12 GLU 97 HB3 0.00 0.01 0.06 -0.04 1.99 2.01 1xn9A12 GLU 97 HG2 0.00 0.03 0.15 -0.04 2.34 2.48 1xn9A12 GLU 97 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1xn9A12 GLY 98 H 0.00 0.34 0.21 -0.55 8.43 8.43 1xn9A12 GLY 98 HA2 0.00 0.06 0.39 -0.51 4.01 3.95 1xn9A12 GLY 98 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1xn9A12 GLU 99 H 0.00 0.12 0.09 -0.55 8.60 8.27 1xn9A12 GLU 99 HA 0.00 0.24 0.94 -0.75 4.29 4.72 1xn9A12 GLU 99 HB2 0.00 -0.02 -0.05 -0.04 2.09 1.98 1xn9A12 GLU 99 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 1xn9A12 GLU 99 HG2 0.00 0.01 0.17 -0.04 2.34 2.48 1xn9A12 GLU 99 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 1xn9A12 GLU 100 H 0.00 0.29 0.22 -0.55 8.60 8.56 1xn9A12 GLU 100 HA 0.00 0.16 0.65 -0.75 4.29 4.35 1xn9A12 GLU 100 HB2 0.00 0.01 -0.26 -0.04 2.09 1.80 1xn9A12 GLU 100 HB3 0.00 0.00 -0.07 -0.04 1.99 1.88 1xn9A12 GLU 100 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1xn9A12 GLU 100 HG3 0.00 -0.04 0.18 -0.04 2.34 2.44 1xn9A12 ALA 101 H 0.00 0.18 0.05 -0.55 8.40 8.09 1xn9A12 ALA 101 HA 0.00 0.13 0.26 -0.75 4.34 3.97 1xn9A12 ALA 101 HB3 0.00 0.06 -0.10 -0.04 1.41 1.32