============================================================================= 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 -4.396 -2.070 7.682 -99.200 -91.000 TYR 25 0.840 -7.345 -12.894 3.586 -99.200 -91.000 TYR 59 0.840 -0.791 -16.982 -3.729 -99.200 -91.000 TYR 67 0.840 2.349 2.554 6.031 -99.200 -91.000 TYR 71 0.840 -5.055 12.482 4.602 -99.200 -91.000 TYR 84 0.840 3.670 14.039 -6.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn9A4 MET 1 HA 0.09 -0.08 0.24 -0.75 4.52 4.01 1xn9A4 MET 1 HB2 0.19 0.17 0.10 -0.04 2.15 2.57 1xn9A4 MET 1 HB3 0.08 -0.08 0.01 -0.04 2.03 2.00 1xn9A4 MET 1 HG2 0.06 0.01 -0.35 -0.04 2.63 2.31 1xn9A4 MET 1 HG3 0.09 -0.06 -0.14 -0.04 2.56 2.41 1xn9A4 MET 1 HE3 0.01 -0.01 -0.31 -0.04 2.10 1.76 1xn9A4 ASP 2 H 0.11 1.04 0.43 -0.55 8.40 9.43 1xn9A4 ASP 2 HA 0.04 0.21 1.08 -0.75 4.63 5.20 1xn9A4 ASP 2 HB2 0.04 0.03 0.07 -0.04 2.71 2.80 1xn9A4 ASP 2 HB3 0.03 -0.05 -0.05 -0.04 2.70 2.60 1xn9A4 ILE 3 H 0.03 0.25 0.21 -0.55 8.25 8.18 1xn9A4 ILE 3 HA 0.14 0.41 1.12 -0.75 4.18 5.10 1xn9A4 ILE 3 HB -0.02 0.02 0.02 -0.04 1.89 1.87 1xn9A4 ILE 3 HG12 0.17 0.03 -0.18 -0.04 1.49 1.47 1xn9A4 ILE 3 HG13 0.05 0.01 -0.42 -0.04 1.21 0.81 1xn9A4 ILE 3 HG23 -0.07 -0.04 -0.16 -0.04 0.93 0.62 1xn9A4 ILE 3 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.63 1xn9A4 LYS 4 H 0.14 0.35 0.23 -0.55 8.42 8.59 1xn9A4 LYS 4 HA 0.03 0.19 0.96 -0.75 4.32 4.75 1xn9A4 LYS 4 HB2 0.02 0.07 0.01 -0.04 1.87 1.93 1xn9A4 LYS 4 HB3 0.03 0.04 -0.13 -0.04 1.79 1.68 1xn9A4 LYS 4 HG2 0.05 -0.05 0.29 -0.04 1.46 1.71 1xn9A4 LYS 4 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1xn9A4 LYS 4 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 1xn9A4 LYS 4 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 1xn9A4 LYS 4 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.84 1xn9A4 LYS 4 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 1xn9A4 ILE 5 H 0.02 0.19 0.05 -0.55 8.25 7.97 1xn9A4 ILE 5 HA 0.10 0.01 0.49 -0.75 4.18 4.02 1xn9A4 ILE 5 HB 0.01 0.02 0.12 -0.04 1.89 1.99 1xn9A4 ILE 5 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.36 1xn9A4 ILE 5 HG13 -0.02 -0.09 -0.05 -0.04 1.21 1.00 1xn9A4 ILE 5 HG23 0.02 0.01 -0.23 -0.04 0.93 0.68 1xn9A4 ILE 5 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1xn9A4 ILE 6 H 0.07 0.59 0.65 -0.55 8.25 9.01 1xn9A4 ILE 6 HA 0.00 0.08 0.55 -0.75 4.18 4.06 1xn9A4 ILE 6 HB -0.06 -0.08 -0.19 -0.04 1.89 1.52 1xn9A4 ILE 6 HG12 0.00 0.14 0.04 -0.04 1.49 1.63 1xn9A4 ILE 6 HG13 -0.08 -0.07 -0.17 -0.04 1.21 0.85 1xn9A4 ILE 6 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1xn9A4 ILE 6 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.77 1xn9A4 LYS 7 H -0.01 0.21 0.31 -0.55 8.42 8.38 1xn9A4 LYS 7 HA 0.02 0.21 0.73 -0.75 4.32 4.53 1xn9A4 LYS 7 HB2 0.01 -0.08 -0.04 -0.04 1.87 1.71 1xn9A4 LYS 7 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 1xn9A4 LYS 7 HG2 0.01 0.14 0.17 -0.04 1.46 1.74 1xn9A4 LYS 7 HG3 0.00 -0.01 -0.17 -0.04 1.46 1.24 1xn9A4 LYS 7 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1xn9A4 LYS 7 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1xn9A4 LYS 7 HE2 0.02 -0.02 0.07 -0.04 2.99 3.01 1xn9A4 LYS 7 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 1xn9A4 ASP 8 H 0.03 0.24 0.13 -0.55 8.40 8.25 1xn9A4 ASP 8 HA 0.07 0.18 1.18 -0.75 4.63 5.30 1xn9A4 ASP 8 HB2 0.03 0.01 -0.05 -0.04 2.71 2.66 1xn9A4 ASP 8 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1xn9A4 LYS 9 H 0.08 1.02 0.35 -0.55 8.42 9.32 1xn9A4 LYS 9 HA 0.02 0.14 0.92 -0.75 4.32 4.65 1xn9A4 LYS 9 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1xn9A4 LYS 9 HB3 0.06 0.08 0.20 -0.04 1.79 2.08 1xn9A4 LYS 9 HG2 -0.02 -0.11 -0.17 -0.04 1.46 1.11 1xn9A4 LYS 9 HG3 -0.00 0.02 0.12 -0.04 1.46 1.56 1xn9A4 LYS 9 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1xn9A4 LYS 9 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1xn9A4 LYS 9 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xn9A4 LYS 9 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.84 1xn9A4 LYS 10 H -0.00 0.19 0.23 -0.55 8.42 8.29 1xn9A4 LYS 10 HA -0.03 0.23 1.02 -0.75 4.32 4.79 1xn9A4 LYS 10 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1xn9A4 LYS 10 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1xn9A4 LYS 10 HG2 -0.03 0.03 0.09 -0.04 1.46 1.52 1xn9A4 LYS 10 HG3 -0.01 0.04 -0.08 -0.04 1.46 1.37 1xn9A4 LYS 10 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.62 1xn9A4 LYS 10 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1xn9A4 LYS 10 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 1xn9A4 LYS 10 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1xn9A4 ASN 11 H -0.05 0.45 0.10 -0.55 8.53 8.48 1xn9A4 ASN 11 HA -0.03 0.19 0.74 -0.75 4.76 4.91 1xn9A4 ASN 11 HB2 -0.06 0.13 -0.17 -0.04 2.88 2.75 1xn9A4 ASN 11 HB3 -0.09 -0.01 -0.02 -0.04 2.79 2.63 1xn9A4 ASN 11 HD21 -0.07 0.08 -0.05 -0.04 7.03 6.95 1xn9A4 ASN 11 HD22 -0.05 0.05 -0.01 -0.04 7.74 7.69 1xn9A4 PRO 12 HA -0.02 0.13 0.55 -0.51 4.44 4.59 1xn9A4 PRO 12 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 1xn9A4 PRO 12 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1xn9A4 PRO 12 HG2 -0.01 0.07 0.03 -0.04 2.03 2.08 1xn9A4 PRO 12 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 1xn9A4 PRO 12 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1xn9A4 PRO 12 HD3 -0.02 0.16 -0.03 -0.04 3.65 3.72 1xn9A4 LEU 13 H -0.02 0.06 -0.23 -0.55 8.37 7.64 1xn9A4 LEU 13 HA -0.01 0.14 0.40 -0.75 4.35 4.13 1xn9A4 LEU 13 HB2 -0.02 -0.09 0.09 -0.04 1.64 1.58 1xn9A4 LEU 13 HB3 -0.01 0.08 0.01 -0.04 1.64 1.69 1xn9A4 LEU 13 HG -0.01 -0.08 0.07 -0.04 1.64 1.58 1xn9A4 LEU 13 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1xn9A4 LEU 13 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1xn9A4 LEU 14 H -0.03 0.03 -0.10 -0.55 8.37 7.72 1xn9A4 LEU 14 HA 0.01 0.18 0.49 -0.75 4.35 4.28 1xn9A4 LEU 14 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1xn9A4 LEU 14 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1xn9A4 LEU 14 HG -0.02 -0.09 -0.03 -0.04 1.64 1.46 1xn9A4 LEU 14 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1xn9A4 LEU 14 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1xn9A4 ASN 15 H -0.04 0.02 -0.51 -0.55 8.53 7.46 1xn9A4 ASN 15 HA -0.03 0.02 0.32 -0.75 4.76 4.32 1xn9A4 ASN 15 HB2 0.02 0.10 -0.35 -0.04 2.88 2.62 1xn9A4 ASN 15 HB3 0.07 0.09 0.39 -0.04 2.79 3.30 1xn9A4 ASN 15 HD21 0.01 0.16 0.06 -0.04 7.03 7.21 1xn9A4 ASN 15 HD22 0.01 -0.05 0.03 -0.04 7.74 7.70 1xn9A4 ARG 16 H -0.15 0.33 0.12 -0.55 8.46 8.20 1xn9A4 ARG 16 HA -0.56 0.21 0.97 -0.75 4.34 4.20 1xn9A4 ARG 16 HB2 -1.05 -0.03 -0.04 -0.04 1.90 0.74 1xn9A4 ARG 16 HB3 -0.72 0.04 -0.30 -0.04 1.80 0.79 1xn9A4 ARG 16 HG2 -0.20 -0.07 -0.16 -0.04 1.67 1.20 1xn9A4 ARG 16 HG3 -0.24 -0.05 -0.25 -0.04 1.67 1.09 1xn9A4 ARG 16 HD2 -0.15 0.06 -0.16 -0.04 3.22 2.93 1xn9A4 ARG 16 HD3 -0.12 -0.05 -0.11 -0.04 3.22 2.90 1xn9A4 ARG 17 H -0.33 0.12 0.11 -0.55 8.46 7.80 1xn9A4 ARG 17 HA -0.08 0.04 0.74 -0.75 4.34 4.28 1xn9A4 ARG 17 HB2 -0.07 0.18 -0.16 -0.04 1.90 1.82 1xn9A4 ARG 17 HB3 -0.02 -0.12 0.05 -0.04 1.80 1.66 1xn9A4 ARG 17 HG2 -0.01 0.10 -0.03 -0.04 1.67 1.68 1xn9A4 ARG 17 HG3 -0.04 -0.10 0.29 -0.04 1.67 1.78 1xn9A4 ARG 17 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.03 1xn9A4 ARG 17 HD3 -0.02 0.00 -0.17 -0.04 3.22 3.00 1xn9A4 GLU 18 H -0.03 0.22 0.06 -0.55 8.60 8.30 1xn9A4 GLU 18 HA 0.04 0.28 0.94 -0.75 4.29 4.80 1xn9A4 GLU 18 HB2 0.00 -0.07 0.15 -0.04 2.09 2.14 1xn9A4 GLU 18 HB3 -0.25 0.03 0.03 -0.04 1.99 1.76 1xn9A4 GLU 18 HG2 -0.12 -0.12 -0.13 -0.04 2.34 1.93 1xn9A4 GLU 18 HG3 -0.12 0.00 -0.06 -0.04 2.34 2.13 1xn9A4 LEU 19 H 0.25 0.58 0.40 -0.55 8.37 9.06 1xn9A4 LEU 19 HA 0.15 0.24 1.24 -0.75 4.35 5.23 1xn9A4 LEU 19 HB2 0.13 -0.06 0.06 -0.04 1.64 1.73 1xn9A4 LEU 19 HB3 0.08 0.04 0.05 -0.04 1.64 1.77 1xn9A4 LEU 19 HG 0.07 -0.08 -0.52 -0.04 1.64 1.07 1xn9A4 LEU 19 HD13 0.05 0.03 -0.08 -0.04 0.93 0.88 1xn9A4 LEU 19 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 1xn9A4 ASP 20 H 0.03 0.85 0.47 -0.55 8.40 9.20 1xn9A4 ASP 20 HA -0.42 0.19 1.13 -0.75 4.63 4.79 1xn9A4 ASP 20 HB2 -0.21 0.02 0.20 -0.04 2.71 2.68 1xn9A4 ASP 20 HB3 -0.27 0.00 0.02 -0.04 2.70 2.41 1xn9A4 PHE 21 H -0.40 0.36 0.30 -0.55 8.34 8.05 1xn9A4 PHE 21 HA -0.07 0.18 0.80 -0.75 4.62 4.77 1xn9A4 PHE 21 HB2 -0.03 -0.02 -0.17 -0.04 3.15 2.89 1xn9A4 PHE 21 HB3 -0.04 0.02 -0.31 -0.04 3.06 2.69 1xn9A4 PHE 21 HD2 -0.03 -0.02 -0.31 -0.04 7.28 6.88 1xn9A4 PHE 21 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 1xn9A4 PHE 21 HZ 0.02 -0.08 -0.18 -0.04 7.32 7.04 1xn9A4 ILE 22 H 0.11 0.40 0.31 -0.55 8.25 8.51 1xn9A4 ILE 22 HA -0.14 0.15 1.10 -0.75 4.18 4.54 1xn9A4 ILE 22 HB -0.00 0.01 0.10 -0.04 1.89 1.96 1xn9A4 ILE 22 HG12 -0.06 -0.06 -0.21 -0.04 1.49 1.12 1xn9A4 ILE 22 HG13 -0.05 0.03 -0.06 -0.04 1.21 1.09 1xn9A4 ILE 22 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.73 1xn9A4 ILE 22 HD13 -0.12 0.02 -0.09 -0.04 0.88 0.65 1xn9A4 VAL 23 H -0.01 0.83 0.43 -0.55 8.24 8.93 1xn9A4 VAL 23 HA 0.16 0.32 1.12 -0.75 4.13 4.99 1xn9A4 VAL 23 HB 0.16 -0.09 0.22 -0.04 2.12 2.38 1xn9A4 VAL 23 HG13 0.21 -0.01 -0.09 -0.04 0.97 1.04 1xn9A4 VAL 23 HG23 0.25 -0.03 -0.14 -0.04 0.95 0.99 1xn9A4 LYS 24 H 0.10 0.97 0.49 -0.55 8.42 9.43 1xn9A4 LYS 24 HA -0.19 0.24 1.16 -0.75 4.32 4.78 1xn9A4 LYS 24 HB2 -0.00 -0.00 0.04 -0.04 1.87 1.87 1xn9A4 LYS 24 HB3 -0.06 0.02 0.02 -0.04 1.79 1.74 1xn9A4 LYS 24 HG2 -0.13 0.14 0.05 -0.04 1.46 1.48 1xn9A4 LYS 24 HG3 -0.07 -0.04 -0.28 -0.04 1.46 1.03 1xn9A4 LYS 24 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 1xn9A4 LYS 24 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.55 1xn9A4 LYS 24 HE2 -0.06 -0.03 -0.08 -0.04 2.99 2.79 1xn9A4 LYS 24 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.81 1xn9A4 TYR 25 H -0.50 0.56 0.37 -0.55 8.29 8.17 1xn9A4 TYR 25 HA -0.00 0.08 0.56 -0.75 4.56 4.44 1xn9A4 TYR 25 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.00 1xn9A4 TYR 25 HB3 0.00 0.06 -0.10 -0.04 2.98 2.90 1xn9A4 TYR 25 HD2 -0.01 -0.10 -0.39 -0.04 7.15 6.62 1xn9A4 TYR 25 HE2 -0.03 -0.06 -0.10 -0.04 6.85 6.61 1xn9A4 GLU 26 H 0.16 0.20 0.01 -0.55 8.60 8.42 1xn9A4 GLU 26 HA 0.03 0.19 0.94 -0.75 4.29 4.70 1xn9A4 GLU 26 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 1xn9A4 GLU 26 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 1xn9A4 GLU 26 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1xn9A4 GLU 26 HG3 -0.03 0.12 0.06 -0.04 2.34 2.46 1xn9A4 GLY 27 H 0.22 0.29 -0.01 -0.55 8.43 8.38 1xn9A4 GLY 27 HA2 0.05 -0.00 0.25 -0.51 4.01 3.80 1xn9A4 GLY 27 HA3 0.05 0.15 0.82 -0.51 4.01 4.52 1xn9A4 SER 28 H 0.00 0.10 0.10 -0.55 8.46 8.12 1xn9A4 SER 28 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 1xn9A4 SER 28 HB2 -0.07 0.08 -0.07 -0.04 3.95 3.85 1xn9A4 SER 28 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.94 1xn9A4 THR 29 H -0.12 0.02 0.16 -0.55 8.28 7.78 1xn9A4 THR 29 HA -0.99 0.14 0.44 -0.75 4.39 3.23 1xn9A4 THR 29 HB -0.11 -0.07 0.11 -0.04 4.32 4.22 1xn9A4 THR 29 HG23 -0.12 0.06 -0.07 -0.04 1.22 1.05 1xn9A4 PRO 30 HA -0.14 0.12 0.45 -0.51 4.44 4.36 1xn9A4 PRO 30 HB2 -0.05 -0.01 -0.08 -0.04 2.28 2.10 1xn9A4 PRO 30 HB3 -0.10 0.13 0.02 -0.04 2.02 2.03 1xn9A4 PRO 30 HG2 -0.05 -0.03 -0.09 -0.04 2.03 1.82 1xn9A4 PRO 30 HG3 -0.12 0.10 -0.07 -0.04 2.03 1.90 1xn9A4 PRO 30 HD2 -0.46 0.03 0.10 -0.04 3.68 3.30 1xn9A4 PRO 30 HD3 -1.66 0.21 0.12 -0.04 3.65 2.27 1xn9A4 SER 31 H -0.04 0.14 0.13 -0.55 8.46 8.14 1xn9A4 SER 31 HA -0.03 0.29 0.86 -0.75 4.49 4.86 1xn9A4 SER 31 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 1xn9A4 SER 31 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.93 1xn9A4 ARG 32 H 0.01 0.26 0.14 -0.55 8.46 8.31 1xn9A4 ARG 32 HA 0.05 0.12 0.31 -0.75 4.34 4.06 1xn9A4 ARG 32 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1xn9A4 ARG 32 HB3 0.04 0.07 -0.05 -0.04 1.80 1.82 1xn9A4 ARG 32 HG2 0.04 0.06 -0.02 -0.04 1.67 1.71 1xn9A4 ARG 32 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 1xn9A4 ARG 32 HD2 0.01 -0.06 0.09 -0.04 3.22 3.22 1xn9A4 ARG 32 HD3 0.02 0.07 0.03 -0.04 3.22 3.30 1xn9A4 ASN 33 H 0.01 0.13 -0.13 -0.55 8.53 7.99 1xn9A4 ASN 33 HA 0.01 0.13 0.34 -0.75 4.76 4.48 1xn9A4 ASN 33 HB2 -0.00 0.07 -0.04 -0.04 2.88 2.87 1xn9A4 ASN 33 HB3 0.00 0.06 0.06 -0.04 2.79 2.88 1xn9A4 ASN 33 HD21 0.00 0.06 0.02 -0.04 7.03 7.07 1xn9A4 ASN 33 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 1xn9A4 ASP 34 H -0.00 0.02 -0.54 -0.55 8.40 7.33 1xn9A4 ASP 34 HA -0.01 0.12 0.42 -0.75 4.63 4.41 1xn9A4 ASP 34 HB2 -0.01 -0.08 0.21 -0.04 2.71 2.78 1xn9A4 ASP 34 HB3 -0.01 0.11 -0.06 -0.04 2.70 2.70 1xn9A4 VAL 35 H 0.02 0.63 -0.03 -0.55 8.24 8.31 1xn9A4 VAL 35 HA 0.02 0.11 0.39 -0.75 4.13 3.89 1xn9A4 VAL 35 HB 0.09 0.01 0.05 -0.04 2.12 2.23 1xn9A4 VAL 35 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 1xn9A4 VAL 35 HG23 0.09 0.01 -0.15 -0.04 0.95 0.85 1xn9A4 ARG 36 H 0.02 0.85 -0.09 -0.55 8.46 8.69 1xn9A4 ARG 36 HA -0.02 0.02 0.31 -0.75 4.34 3.89 1xn9A4 ARG 36 HB2 0.02 0.13 0.10 -0.04 1.90 2.12 1xn9A4 ARG 36 HB3 0.00 0.01 -0.10 -0.04 1.80 1.67 1xn9A4 ARG 36 HG2 0.03 -0.05 -0.14 -0.04 1.67 1.46 1xn9A4 ARG 36 HG3 0.05 -0.06 -0.16 -0.04 1.67 1.46 1xn9A4 ARG 36 HD2 0.02 -0.10 -0.08 -0.04 3.22 3.02 1xn9A4 ARG 36 HD3 0.02 0.15 -0.13 -0.04 3.22 3.23 1xn9A4 ASN 37 H -0.01 0.52 -0.28 -0.55 8.53 8.22 1xn9A4 ASN 37 HA -0.02 -0.01 0.31 -0.75 4.76 4.30 1xn9A4 ASN 37 HB2 -0.01 0.16 0.19 -0.04 2.88 3.18 1xn9A4 ASN 37 HB3 -0.01 0.00 -0.07 -0.04 2.79 2.67 1xn9A4 ASN 37 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1xn9A4 ASN 37 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 1xn9A4 LYS 38 H -0.04 0.25 -0.67 -0.55 8.42 7.41 1xn9A4 LYS 38 HA -0.04 0.07 0.46 -0.75 4.32 4.06 1xn9A4 LYS 38 HB2 -0.02 0.19 0.14 -0.04 1.87 2.14 1xn9A4 LYS 38 HB3 -0.07 0.01 0.08 -0.04 1.79 1.77 1xn9A4 LYS 38 HG2 -0.04 -0.06 -0.07 -0.04 1.46 1.26 1xn9A4 LYS 38 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1xn9A4 LYS 38 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 1xn9A4 LYS 38 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.48 1xn9A4 LYS 38 HE2 0.01 0.34 0.06 -0.04 2.99 3.36 1xn9A4 LYS 38 HE3 -0.00 -0.08 0.04 -0.04 2.99 2.90 1xn9A4 LEU 39 H -0.13 0.64 0.00 -0.55 8.37 8.33 1xn9A4 LEU 39 HA -0.18 0.03 0.41 -0.75 4.35 3.86 1xn9A4 LEU 39 HB2 -0.32 0.14 0.10 -0.04 1.64 1.52 1xn9A4 LEU 39 HB3 -0.17 0.02 -0.04 -0.04 1.64 1.41 1xn9A4 LEU 39 HG -0.32 -0.03 -0.04 -0.04 1.64 1.21 1xn9A4 LEU 39 HD13 -1.47 -0.01 -0.13 -0.04 0.93 -0.72 1xn9A4 LEU 39 HD23 -0.22 0.00 -0.13 -0.04 0.89 0.51 1xn9A4 ALA 40 H -0.06 0.91 -0.01 -0.55 8.40 8.69 1xn9A4 ALA 40 HA -0.03 -0.06 0.20 -0.75 4.34 3.69 1xn9A4 ALA 40 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.35 1xn9A4 ALA 41 H -0.04 0.29 -0.79 -0.55 8.40 7.31 1xn9A4 ALA 41 HA -0.02 0.02 0.51 -0.75 4.34 4.10 1xn9A4 ALA 41 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1xn9A4 MET 42 H -0.05 0.41 -0.03 -0.55 8.47 8.25 1xn9A4 MET 42 HA -0.03 0.03 0.49 -0.75 4.52 4.26 1xn9A4 MET 42 HB2 -0.09 0.00 0.27 -0.04 2.15 2.30 1xn9A4 MET 42 HB3 -0.05 -0.08 -0.00 -0.04 2.03 1.85 1xn9A4 MET 42 HG2 -0.04 -0.01 0.04 -0.04 2.63 2.58 1xn9A4 MET 42 HG3 -0.07 0.01 -0.09 -0.04 2.56 2.36 1xn9A4 MET 42 HE3 -0.06 0.00 -0.11 -0.04 2.10 1.89 1xn9A4 LEU 43 H -0.05 0.88 0.01 -0.55 8.37 8.66 1xn9A4 LEU 43 HA -0.02 0.12 0.58 -0.75 4.35 4.27 1xn9A4 LEU 43 HB2 -0.02 -0.04 -0.07 -0.04 1.64 1.47 1xn9A4 LEU 43 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1xn9A4 LEU 43 HG -0.06 0.15 -0.17 -0.04 1.64 1.52 1xn9A4 LEU 43 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1xn9A4 LEU 43 HD23 -0.06 0.00 -0.20 -0.04 0.89 0.59 1xn9A4 ASN 44 H -0.02 0.12 -1.04 -0.55 8.53 7.05 1xn9A4 ASN 44 HA -0.01 0.06 0.34 -0.75 4.76 4.40 1xn9A4 ASN 44 HB2 -0.01 0.04 -0.02 -0.04 2.88 2.86 1xn9A4 ASN 44 HB3 -0.01 -0.11 0.15 -0.04 2.79 2.79 1xn9A4 ASN 44 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1xn9A4 ASN 44 HD22 -0.01 -0.09 0.05 -0.04 7.74 7.65 1xn9A4 ALA 45 H -0.01 0.24 -0.29 -0.55 8.40 7.78 1xn9A4 ALA 45 HA 0.00 0.19 0.87 -0.75 4.34 4.64 1xn9A4 ALA 45 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.28 1xn9A4 PRO 46 HA 0.00 0.12 0.53 -0.51 4.44 4.58 1xn9A4 PRO 46 HB2 0.01 -0.19 -0.03 -0.04 2.28 2.04 1xn9A4 PRO 46 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1xn9A4 PRO 46 HG2 0.03 -0.00 0.03 -0.04 2.03 2.04 1xn9A4 PRO 46 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1xn9A4 PRO 46 HD2 0.03 0.13 0.17 -0.04 3.68 3.97 1xn9A4 PRO 46 HD3 0.01 0.23 0.21 -0.04 3.65 4.07 1xn9A4 LEU 47 H 0.00 0.15 0.17 -0.55 8.37 8.14 1xn9A4 LEU 47 HA 0.01 0.16 0.48 -0.75 4.35 4.24 1xn9A4 LEU 47 HB2 -0.00 0.02 0.13 -0.04 1.64 1.75 1xn9A4 LEU 47 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.64 1xn9A4 LEU 47 HG 0.00 0.05 -0.05 -0.04 1.64 1.61 1xn9A4 LEU 47 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1xn9A4 LEU 47 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1xn9A4 GLU 48 H -0.00 0.04 0.02 -0.55 8.60 8.11 1xn9A4 GLU 48 HA -0.01 0.09 0.29 -0.75 4.29 3.91 1xn9A4 GLU 48 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.04 1xn9A4 GLU 48 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1xn9A4 GLU 48 HG2 0.00 -0.23 -0.04 -0.04 2.34 2.04 1xn9A4 GLU 48 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.21 1xn9A4 LEU 49 H 0.01 -0.04 -0.70 -0.55 8.37 7.09 1xn9A4 LEU 49 HA -0.03 0.06 0.48 -0.75 4.35 4.11 1xn9A4 LEU 49 HB2 0.06 0.14 -0.00 -0.04 1.64 1.79 1xn9A4 LEU 49 HB3 0.13 -0.01 0.01 -0.04 1.64 1.73 1xn9A4 LEU 49 HG 0.02 -0.10 -0.14 -0.04 1.64 1.38 1xn9A4 LEU 49 HD13 0.05 0.05 -0.32 -0.04 0.93 0.67 1xn9A4 LEU 49 HD23 -0.00 -0.03 -0.43 -0.04 0.89 0.39 1xn9A4 LEU 50 H 0.04 0.11 -0.22 -0.55 8.37 7.75 1xn9A4 LEU 50 HA 0.11 0.14 0.74 -0.75 4.35 4.59 1xn9A4 LEU 50 HB2 0.03 0.25 0.12 -0.04 1.64 1.99 1xn9A4 LEU 50 HB3 0.03 -0.11 0.08 -0.04 1.64 1.60 1xn9A4 LEU 50 HG 0.06 0.00 -0.10 -0.04 1.64 1.56 1xn9A4 LEU 50 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 1xn9A4 LEU 50 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1xn9A4 VAL 51 H 0.14 0.44 0.39 -0.55 8.24 8.66 1xn9A4 VAL 51 HA 0.05 0.18 0.90 -0.75 4.13 4.50 1xn9A4 VAL 51 HB 0.13 -0.09 0.02 -0.04 2.12 2.14 1xn9A4 VAL 51 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1xn9A4 VAL 51 HG23 -0.01 0.13 -0.24 -0.04 0.95 0.78 1xn9A4 ILE 52 H 0.06 0.24 0.14 -0.55 8.25 8.15 1xn9A4 ILE 52 HA 0.14 0.21 1.09 -0.75 4.18 4.86 1xn9A4 ILE 52 HB 0.07 -0.01 0.01 -0.04 1.89 1.92 1xn9A4 ILE 52 HG12 0.09 -0.07 -0.55 -0.04 1.49 0.92 1xn9A4 ILE 52 HG13 0.09 -0.04 -0.15 -0.04 1.21 1.07 1xn9A4 ILE 52 HG23 0.12 -0.01 -0.27 -0.04 0.93 0.72 1xn9A4 ILE 52 HD13 0.21 0.01 -0.22 -0.04 0.88 0.84 1xn9A4 GLN 53 H 0.12 0.99 0.34 -0.55 8.47 9.37 1xn9A4 GLN 53 HA 0.04 0.09 0.51 -0.75 4.36 4.25 1xn9A4 GLN 53 HB2 0.04 -0.01 0.04 -0.04 2.15 2.18 1xn9A4 GLN 53 HB3 0.11 -0.09 0.27 -0.04 2.02 2.26 1xn9A4 GLN 53 HG2 0.03 0.04 -0.28 -0.04 2.40 2.15 1xn9A4 GLN 53 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.35 1xn9A4 GLN 53 HE21 -0.09 0.01 -0.03 -0.04 6.97 6.82 1xn9A4 GLN 53 HE22 -0.13 -0.01 -0.02 -0.04 7.69 7.49 1xn9A4 ARG 54 H 0.07 0.10 0.12 -0.55 8.46 8.19 1xn9A4 ARG 54 HA 0.03 0.07 0.45 -0.75 4.34 4.14 1xn9A4 ARG 54 HB2 0.03 0.01 -0.36 -0.04 1.90 1.54 1xn9A4 ARG 54 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.72 1xn9A4 ARG 54 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 1xn9A4 ARG 54 HG3 0.02 -0.04 0.18 -0.04 1.67 1.80 1xn9A4 ARG 54 HD2 0.02 0.17 0.10 -0.04 3.22 3.47 1xn9A4 ARG 54 HD3 0.02 -0.05 0.00 -0.04 3.22 3.14 1xn9A4 ILE 55 H 0.02 0.14 0.12 -0.55 8.25 7.99 1xn9A4 ILE 55 HA -0.03 0.27 0.92 -0.75 4.18 4.58 1xn9A4 ILE 55 HB 0.02 -0.03 0.05 -0.04 1.89 1.89 1xn9A4 ILE 55 HG12 -0.03 0.03 -0.31 -0.04 1.49 1.14 1xn9A4 ILE 55 HG13 0.04 -0.08 -0.22 -0.04 1.21 0.90 1xn9A4 ILE 55 HG23 0.02 -0.01 -0.32 -0.04 0.93 0.57 1xn9A4 ILE 55 HD13 0.08 0.00 -0.18 -0.04 0.88 0.75 1xn9A4 LYS 56 H -0.03 0.91 0.41 -0.55 8.42 9.16 1xn9A4 LYS 56 HA 0.02 0.14 1.02 -0.75 4.32 4.75 1xn9A4 LYS 56 HB2 -0.00 0.03 -0.03 -0.04 1.87 1.83 1xn9A4 LYS 56 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 1xn9A4 LYS 56 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 1xn9A4 LYS 56 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 1xn9A4 LYS 56 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1xn9A4 LYS 56 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1xn9A4 LYS 56 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xn9A4 LYS 56 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1xn9A4 THR 57 H 0.05 0.17 0.14 -0.55 8.28 8.09 1xn9A4 THR 57 HA 0.06 0.08 0.76 -0.75 4.39 4.54 1xn9A4 THR 57 HB 0.09 0.01 0.08 -0.04 4.32 4.47 1xn9A4 THR 57 HG23 0.10 0.01 -0.05 -0.04 1.22 1.25 1xn9A4 GLU 58 H 0.02 0.57 0.36 -0.55 8.60 9.00 1xn9A4 GLU 58 HA 0.09 0.20 0.87 -0.75 4.29 4.70 1xn9A4 GLU 58 HB2 -0.02 0.00 0.16 -0.04 2.09 2.19 1xn9A4 GLU 58 HB3 0.02 -0.08 0.09 -0.04 1.99 1.98 1xn9A4 GLU 58 HG2 0.01 0.04 -0.11 -0.04 2.34 2.24 1xn9A4 GLU 58 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1xn9A4 TYR 59 H 0.15 0.26 0.15 -0.55 8.29 8.29 1xn9A4 TYR 59 HA -0.01 0.10 1.00 -0.75 4.56 4.90 1xn9A4 TYR 59 HB2 -0.00 0.01 0.11 -0.04 3.06 3.14 1xn9A4 TYR 59 HB3 -0.00 0.04 0.08 -0.04 2.98 3.06 1xn9A4 TYR 59 HD2 0.01 0.01 -0.16 -0.04 7.15 6.97 1xn9A4 TYR 59 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1xn9A4 GLY 60 H -0.08 0.02 0.13 -0.55 8.43 7.96 1xn9A4 GLY 60 HA2 0.02 0.08 0.37 -0.51 4.01 3.96 1xn9A4 GLY 60 HA3 0.01 0.21 0.69 -0.51 4.01 4.42 1xn9A4 MET 61 H -0.08 0.01 -0.01 -0.55 8.47 7.85 1xn9A4 MET 61 HA -0.09 0.26 0.75 -0.75 4.52 4.69 1xn9A4 MET 61 HB2 -0.08 0.06 0.12 -0.04 2.15 2.21 1xn9A4 MET 61 HB3 -0.05 0.07 -0.16 -0.04 2.03 1.84 1xn9A4 MET 61 HG2 -0.07 -0.14 -0.13 -0.04 2.63 2.24 1xn9A4 MET 61 HG3 -0.10 0.04 -0.14 -0.04 2.56 2.32 1xn9A4 MET 61 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.95 1xn9A4 GLN 62 H -0.17 -0.11 0.06 -0.55 8.47 7.71 1xn9A4 GLN 62 HA -0.24 0.08 0.37 -0.75 4.36 3.82 1xn9A4 GLN 62 HB2 -0.30 0.15 -0.08 -0.04 2.15 1.87 1xn9A4 GLN 62 HB3 -0.58 0.03 0.18 -0.04 2.02 1.61 1xn9A4 GLN 62 HG2 -0.03 0.04 0.03 -0.04 2.40 2.39 1xn9A4 GLN 62 HG3 -0.16 -0.02 0.09 -0.04 2.39 2.26 1xn9A4 GLN 62 HE21 -0.10 0.09 -0.02 -0.04 6.97 6.90 1xn9A4 GLN 62 HE22 -0.07 0.03 -0.06 -0.04 7.69 7.55 1xn9A4 GLU 63 H -0.17 -0.02 -0.14 -0.55 8.60 7.72 1xn9A4 GLU 63 HA -0.30 0.36 1.25 -0.75 4.29 4.85 1xn9A4 GLU 63 HB2 -0.14 0.12 -0.05 -0.04 2.09 1.97 1xn9A4 GLU 63 HB3 -0.09 -0.17 -0.01 -0.04 1.99 1.68 1xn9A4 GLU 63 HG2 -0.05 0.27 -0.05 -0.04 2.34 2.47 1xn9A4 GLU 63 HG3 -0.06 -0.04 -0.14 -0.04 2.34 2.07 1xn9A4 SER 64 H 0.07 0.82 0.39 -0.55 8.46 9.19 1xn9A4 SER 64 HA 0.03 0.31 1.22 -0.75 4.49 5.30 1xn9A4 SER 64 HB2 0.16 -0.02 0.02 -0.04 3.95 4.07 1xn9A4 SER 64 HB3 0.07 -0.04 -0.17 -0.04 3.93 3.75 1xn9A4 LYS 65 H -0.04 0.64 0.39 -0.55 8.42 8.85 1xn9A4 LYS 65 HA -0.27 0.19 1.18 -0.75 4.32 4.67 1xn9A4 LYS 65 HB2 -0.20 0.10 0.17 -0.04 1.87 1.90 1xn9A4 LYS 65 HB3 -0.10 -0.02 0.01 -0.04 1.79 1.65 1xn9A4 LYS 65 HG2 -0.07 0.01 0.15 -0.04 1.46 1.52 1xn9A4 LYS 65 HG3 -0.13 0.00 -0.25 -0.04 1.46 1.04 1xn9A4 LYS 65 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1xn9A4 LYS 65 HD3 -0.11 0.00 -0.02 -0.04 1.68 1.51 1xn9A4 LYS 65 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1xn9A4 LYS 65 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1xn9A4 GLY 66 H -0.66 0.43 0.28 -0.55 8.43 7.93 1xn9A4 GLY 66 HA2 -0.10 0.30 0.74 -0.51 4.01 4.44 1xn9A4 GLY 66 HA3 -0.13 -0.05 0.19 -0.51 4.01 3.51 1xn9A4 TYR 67 H 0.10 0.19 0.23 -0.55 8.29 8.25 1xn9A4 TYR 67 HA 0.00 0.22 0.91 -0.75 4.56 4.94 1xn9A4 TYR 67 HB2 -0.02 -0.01 0.21 -0.04 3.06 3.20 1xn9A4 TYR 67 HB3 0.01 -0.02 0.05 -0.04 2.98 2.98 1xn9A4 TYR 67 HD2 0.02 0.11 0.07 -0.04 7.15 7.30 1xn9A4 TYR 67 HE2 0.01 -0.02 -0.33 -0.04 6.85 6.47 1xn9A4 ALA 68 H 0.42 0.59 0.45 -0.55 8.40 9.31 1xn9A4 ALA 68 HA 0.20 0.16 1.22 -0.75 4.34 5.17 1xn9A4 ALA 68 HB3 0.25 -0.01 0.03 -0.04 1.41 1.63 1xn9A4 LYS 69 H 0.15 0.75 0.35 -0.55 8.42 9.11 1xn9A4 LYS 69 HA 0.04 0.30 1.11 -0.75 4.32 5.02 1xn9A4 LYS 69 HB2 0.27 -0.01 0.08 -0.04 1.87 2.17 1xn9A4 LYS 69 HB3 0.12 -0.01 -0.04 -0.04 1.79 1.82 1xn9A4 LYS 69 HG2 -0.03 -0.01 -0.15 -0.04 1.46 1.23 1xn9A4 LYS 69 HG3 0.07 -0.09 -0.56 -0.04 1.46 0.83 1xn9A4 LYS 69 HD2 0.10 0.02 -0.11 -0.04 1.69 1.67 1xn9A4 LYS 69 HD3 -0.00 -0.01 -0.13 -0.04 1.68 1.49 1xn9A4 LYS 69 HE2 0.05 0.02 -0.22 -0.04 2.99 2.80 1xn9A4 LYS 69 HE3 0.12 -0.06 -0.29 -0.04 2.99 2.71 1xn9A4 LEU 70 H -0.01 0.83 0.37 -0.55 8.37 9.00 1xn9A4 LEU 70 HA 0.14 0.20 0.84 -0.75 4.35 4.77 1xn9A4 LEU 70 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.55 1xn9A4 LEU 70 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 1xn9A4 LEU 70 HG 0.01 -0.04 -0.34 -0.04 1.64 1.22 1xn9A4 LEU 70 HD13 0.06 0.08 -0.09 -0.04 0.93 0.93 1xn9A4 LEU 70 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1xn9A4 TYR 71 H 0.28 0.28 0.08 -0.55 8.29 8.38 1xn9A4 TYR 71 HA 0.00 0.20 0.98 -0.75 4.56 4.99 1xn9A4 TYR 71 HB2 0.00 0.01 0.13 -0.04 3.06 3.17 1xn9A4 TYR 71 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 1xn9A4 TYR 71 HD2 0.00 0.21 -0.06 -0.04 7.15 7.27 1xn9A4 TYR 71 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.68 1xn9A4 GLU 72 H 0.09 0.32 0.19 -0.55 8.60 8.65 1xn9A4 GLU 72 HA 0.04 0.18 0.64 -0.75 4.29 4.41 1xn9A4 GLU 72 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1xn9A4 GLU 72 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1xn9A4 GLU 72 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 1xn9A4 GLU 72 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 1xn9A4 ASP 73 H 0.13 0.22 0.08 -0.55 8.40 8.28 1xn9A4 ASP 73 HA 0.04 0.24 0.73 -0.75 4.63 4.89 1xn9A4 ASP 73 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 1xn9A4 ASP 73 HB3 0.03 -0.19 0.09 -0.04 2.70 2.59 1xn9A4 ALA 74 H 0.01 0.18 0.14 -0.55 8.40 8.18 1xn9A4 ALA 74 HA -0.07 0.24 0.59 -0.75 4.34 4.34 1xn9A4 ALA 74 HB3 -0.03 0.04 0.01 -0.04 1.41 1.40 1xn9A4 ASP 75 H 0.00 0.07 0.04 -0.55 8.40 7.96 1xn9A4 ASP 75 HA -0.01 0.10 0.33 -0.75 4.63 4.30 1xn9A4 ASP 75 HB2 0.01 -0.02 0.13 -0.04 2.71 2.78 1xn9A4 ASP 75 HB3 0.01 0.07 -0.04 -0.04 2.70 2.70 1xn9A4 ARG 76 H 0.03 0.03 -0.33 -0.55 8.46 7.64 1xn9A4 ARG 76 HA 0.04 0.08 0.32 -0.75 4.34 4.02 1xn9A4 ARG 76 HB2 0.10 -0.10 0.07 -0.04 1.90 1.93 1xn9A4 ARG 76 HB3 0.16 0.21 -0.02 -0.04 1.80 2.11 1xn9A4 ARG 76 HG2 0.06 0.03 0.04 -0.04 1.67 1.76 1xn9A4 ARG 76 HG3 0.05 0.10 0.01 -0.04 1.67 1.80 1xn9A4 ARG 76 HD2 0.03 0.07 -0.04 -0.04 3.22 3.24 1xn9A4 ARG 76 HD3 0.03 -0.22 -0.05 -0.04 3.22 2.94 1xn9A4 MET 77 H -0.02 0.22 -0.29 -0.55 8.47 7.83 1xn9A4 MET 77 HA -0.13 0.04 0.32 -0.75 4.52 4.00 1xn9A4 MET 77 HB2 -0.94 0.04 0.15 -0.04 2.15 1.36 1xn9A4 MET 77 HB3 -0.26 0.15 0.18 -0.04 2.03 2.06 1xn9A4 MET 77 HG2 -0.24 -0.01 -0.26 -0.04 2.63 2.08 1xn9A4 MET 77 HG3 -0.47 -0.07 0.03 -0.04 2.56 2.01 1xn9A4 MET 77 HE3 -0.16 0.02 0.01 -0.04 2.10 1.93 1xn9A4 LYS 78 H -0.05 0.37 -0.45 -0.55 8.42 7.74 1xn9A4 LYS 78 HA -0.04 0.05 0.44 -0.75 4.32 4.02 1xn9A4 LYS 78 HB2 -0.02 0.11 0.18 -0.04 1.87 2.11 1xn9A4 LYS 78 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.69 1xn9A4 LYS 78 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.31 1xn9A4 LYS 78 HG3 -0.04 0.14 -0.01 -0.04 1.46 1.50 1xn9A4 LYS 78 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 1xn9A4 LYS 78 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.54 1xn9A4 LYS 78 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1xn9A4 LYS 78 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 1xn9A4 GLN 79 H 0.00 0.54 0.09 -0.55 8.47 8.55 1xn9A4 GLN 79 HA 0.02 0.00 0.33 -0.75 4.36 3.96 1xn9A4 GLN 79 HB2 0.02 0.04 0.11 -0.04 2.15 2.29 1xn9A4 GLN 79 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1xn9A4 GLN 79 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1xn9A4 GLN 79 HG3 0.01 -0.06 0.00 -0.04 2.39 2.30 1xn9A4 GLN 79 HE21 0.01 0.13 -0.27 -0.04 6.97 6.80 1xn9A4 GLN 79 HE22 0.01 -0.05 -0.14 -0.04 7.69 7.47 1xn9A4 VAL 80 H 0.04 0.75 -0.33 -0.55 8.24 8.15 1xn9A4 VAL 80 HA 0.06 0.04 0.48 -0.75 4.13 3.95 1xn9A4 VAL 80 HB 0.12 0.02 0.12 -0.04 2.12 2.34 1xn9A4 VAL 80 HG13 0.13 -0.05 -0.11 -0.04 0.97 0.91 1xn9A4 VAL 80 HG23 0.12 -0.05 -0.11 -0.04 0.95 0.86 1xn9A4 GLU 81 H 0.01 0.80 0.04 -0.55 8.60 8.90 1xn9A4 GLU 81 HA 0.03 -0.00 0.45 -0.75 4.29 4.01 1xn9A4 GLU 81 HB2 -0.03 0.29 0.23 -0.04 2.09 2.54 1xn9A4 GLU 81 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 1xn9A4 GLU 81 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1xn9A4 GLU 81 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1xn9A4 GLN 82 H 0.03 0.20 -1.02 -0.55 8.47 7.13 1xn9A4 GLN 82 HA 0.03 0.07 0.66 -0.75 4.36 4.36 1xn9A4 GLN 82 HB2 0.01 0.10 -0.03 -0.04 2.15 2.19 1xn9A4 GLN 82 HB3 0.02 0.08 0.04 -0.04 2.02 2.11 1xn9A4 GLN 82 HG2 0.02 0.03 0.04 -0.04 2.40 2.44 1xn9A4 GLN 82 HG3 0.02 -0.07 0.09 -0.04 2.39 2.38 1xn9A4 GLN 82 HE21 0.01 0.07 0.03 -0.04 6.97 7.04 1xn9A4 GLN 82 HE22 0.01 -0.17 0.05 -0.04 7.69 7.53 1xn9A4 GLU 83 H 0.07 0.49 -0.33 -0.55 8.60 8.29 1xn9A4 GLU 83 HA 0.05 0.09 0.53 -0.75 4.29 4.20 1xn9A4 GLU 83 HB2 0.10 0.05 0.14 -0.04 2.09 2.34 1xn9A4 GLU 83 HB3 0.08 -0.08 0.07 -0.04 1.99 2.02 1xn9A4 GLU 83 HG2 0.04 0.13 0.10 -0.04 2.34 2.58 1xn9A4 GLU 83 HG3 0.05 0.04 0.30 -0.04 2.34 2.69 1xn9A4 TYR 84 H 0.19 0.18 -0.24 -0.55 8.29 7.88 1xn9A4 TYR 84 HA 0.00 0.15 0.64 -0.75 4.56 4.60 1xn9A4 TYR 84 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 1xn9A4 TYR 84 HB3 0.01 0.03 0.10 -0.04 2.98 3.07 1xn9A4 TYR 84 HD2 0.00 0.00 -0.01 -0.04 7.15 7.11 1xn9A4 TYR 84 HE2 0.00 -0.02 0.01 -0.04 6.85 6.79 1xn9A4 VAL 85 H 0.05 0.22 -1.10 -0.55 8.24 6.86 1xn9A4 VAL 85 HA 0.01 0.19 0.85 -0.75 4.13 4.42 1xn9A4 VAL 85 HB 0.02 0.08 0.11 -0.04 2.12 2.29 1xn9A4 VAL 85 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1xn9A4 VAL 85 HG23 0.05 -0.05 -0.13 -0.04 0.95 0.78 1xn9A4 LEU 86 H 0.00 0.10 0.08 -0.55 8.37 8.01 1xn9A4 LEU 86 HA -0.01 0.07 0.46 -0.75 4.35 4.12 1xn9A4 LEU 86 HB2 -0.00 0.02 0.12 -0.04 1.64 1.73 1xn9A4 LEU 86 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.71 1xn9A4 LEU 86 HG 0.00 0.06 0.16 -0.04 1.64 1.82 1xn9A4 LEU 86 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1xn9A4 LEU 86 HD23 0.00 -0.00 0.09 -0.04 0.89 0.94 1xn9A4 LYS 87 H -0.03 0.47 0.43 -0.55 8.42 8.73 1xn9A4 LYS 87 HA -0.00 0.09 0.63 -0.75 4.32 4.29 1xn9A4 LYS 87 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1xn9A4 LYS 87 HB3 -0.02 0.23 0.11 -0.04 1.79 2.07 1xn9A4 LYS 87 HG2 -0.06 0.09 0.12 -0.04 1.46 1.57 1xn9A4 LYS 87 HG3 -0.03 -0.09 -0.08 -0.04 1.46 1.22 1xn9A4 LYS 87 HD2 -0.02 0.02 0.01 -0.04 1.69 1.65 1xn9A4 LYS 87 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.59 1xn9A4 LYS 87 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1xn9A4 LYS 87 HE3 -0.03 -0.04 -0.12 -0.04 2.99 2.77 1xn9A4 ARG 88 H -0.00 0.26 0.25 -0.55 8.46 8.42 1xn9A4 ARG 88 HA -0.01 0.17 0.67 -0.75 4.34 4.42 1xn9A4 ARG 88 HB2 -0.00 0.07 -0.20 -0.04 1.90 1.72 1xn9A4 ARG 88 HB3 -0.00 -0.07 -0.04 -0.04 1.80 1.65 1xn9A4 ARG 88 HG2 -0.01 -0.05 0.12 -0.04 1.67 1.70 1xn9A4 ARG 88 HG3 -0.01 0.10 -0.05 -0.04 1.67 1.68 1xn9A4 ARG 88 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 1xn9A4 ARG 88 HD3 -0.00 0.02 -0.10 -0.04 3.22 3.09 1xn9A4 ASN 89 H -0.00 0.16 0.05 -0.55 8.53 8.18 1xn9A4 ASN 89 HA -0.00 0.25 0.94 -0.75 4.76 5.20 1xn9A4 ASN 89 HB2 -0.00 -0.01 0.18 -0.04 2.88 3.01 1xn9A4 ASN 89 HB3 -0.00 0.01 0.18 -0.04 2.79 2.94 1xn9A4 ASN 89 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.02 1xn9A4 ASN 89 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 1xn9A4 ALA 90 H 0.00 0.35 -0.31 -0.55 8.40 7.89 1xn9A4 ALA 90 HA 0.00 0.09 0.43 -0.75 4.34 4.10 1xn9A4 ALA 90 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1xn9A4 VAL 91 H 0.00 0.10 0.12 -0.55 8.24 7.91 1xn9A4 VAL 91 HA 0.00 0.12 0.56 -0.75 4.13 4.06 1xn9A4 VAL 91 HB 0.00 -0.06 0.19 -0.04 2.12 2.21 1xn9A4 VAL 91 HG13 0.00 0.05 -0.04 -0.04 0.97 0.95 1xn9A4 VAL 91 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 1xn9A4 PRO 92 HA 0.00 0.08 0.44 -0.51 4.44 4.45 1xn9A4 PRO 92 HB2 0.01 -0.08 0.02 -0.04 2.28 2.18 1xn9A4 PRO 92 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1xn9A4 PRO 92 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 1xn9A4 PRO 92 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1xn9A4 PRO 92 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1xn9A4 PRO 92 HD3 0.01 0.28 0.34 -0.04 3.65 4.24 1xn9A4 GLY 93 H 0.00 0.04 0.11 -0.55 8.43 8.03 1xn9A4 GLY 93 HA2 0.00 0.18 0.67 -0.51 4.01 4.36 1xn9A4 GLY 93 HA3 0.00 -0.05 0.33 -0.51 4.01 3.79 1xn9A4 SER 94 H 0.00 0.02 0.07 -0.55 8.46 8.01 1xn9A4 SER 94 HA 0.00 -0.03 0.39 -0.75 4.49 4.09 1xn9A4 SER 94 HB2 0.01 -0.03 -0.32 -0.04 3.95 3.56 1xn9A4 SER 94 HB3 0.00 0.25 0.29 -0.04 3.93 4.43 1xn9A4 GLU 95 H 0.00 0.21 0.10 -0.55 8.60 8.37 1xn9A4 GLU 95 HA 0.00 0.02 0.41 -0.75 4.29 3.97 1xn9A4 GLU 95 HB2 0.00 0.16 -0.41 -0.04 2.09 1.80 1xn9A4 GLU 95 HB3 -0.00 -0.03 -0.08 -0.04 1.99 1.84 1xn9A4 GLU 95 HG2 -0.00 -0.10 0.14 -0.04 2.34 2.34 1xn9A4 GLU 95 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1xn9A4 THR 96 H -0.00 0.12 0.06 -0.55 8.28 7.92 1xn9A4 THR 96 HA -0.00 0.22 0.81 -0.75 4.39 4.67 1xn9A4 THR 96 HB -0.01 0.01 -0.11 -0.04 4.32 4.17 1xn9A4 THR 96 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.17 1xn9A4 GLU 97 H -0.01 0.32 0.23 -0.55 8.60 8.60 1xn9A4 GLU 97 HA -0.00 0.06 0.42 -0.75 4.29 4.01 1xn9A4 GLU 97 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.22 1xn9A4 GLU 97 HB3 -0.00 0.22 -0.04 -0.04 1.99 2.12 1xn9A4 GLU 97 HG2 -0.00 -0.10 -0.20 -0.04 2.34 2.00 1xn9A4 GLU 97 HG3 -0.00 0.05 -0.29 -0.04 2.34 2.06 1xn9A4 GLY 98 H -0.00 0.20 0.18 -0.55 8.43 8.25 1xn9A4 GLY 98 HA2 -0.00 0.21 0.83 -0.51 4.01 4.54 1xn9A4 GLY 98 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.81 1xn9A4 GLU 99 H -0.00 0.25 0.14 -0.55 8.60 8.44 1xn9A4 GLU 99 HA -0.00 0.04 0.46 -0.75 4.29 4.03 1xn9A4 GLU 99 HB2 -0.00 0.14 -0.32 -0.04 2.09 1.86 1xn9A4 GLU 99 HB3 -0.00 -0.01 -0.12 -0.04 1.99 1.81 1xn9A4 GLU 99 HG2 -0.00 0.08 -0.03 -0.04 2.34 2.35 1xn9A4 GLU 99 HG3 -0.00 0.00 0.14 -0.04 2.34 2.43 1xn9A4 GLU 100 H -0.00 0.18 0.14 -0.55 8.60 8.37 1xn9A4 GLU 100 HA -0.00 0.16 0.91 -0.75 4.29 4.60 1xn9A4 GLU 100 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 1xn9A4 GLU 100 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1xn9A4 GLU 100 HG2 -0.00 -0.03 0.20 -0.04 2.34 2.47 1xn9A4 GLU 100 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.27 1xn9A4 ALA 101 H -0.00 0.15 0.08 -0.55 8.40 8.08 1xn9A4 ALA 101 HA -0.00 0.08 0.16 -0.75 4.34 3.82 1xn9A4 ALA 101 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31