============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 9.666 -10.676 -13.127 -99.200 -91.000 TRP 6 1.040 9.302 -3.318 -8.366 -99.200 -91.000 TRP6 6 1.020 11.210 -3.015 -9.774 -99.200 -91.000 TYR 14 0.840 -1.037 8.699 -10.456 -99.200 -91.000 PHE 17 1.000 -6.175 6.148 -14.024 -99.200 -91.000 HIS 33 0.900 4.176 17.415 -3.583 -99.200 -91.000 PHE 47 1.000 2.021 -12.189 -10.456 -99.200 -91.000 PHE 55 1.000 -4.088 8.599 -3.051 -99.200 -91.000 PHE 62 1.000 -1.821 -8.232 -8.892 -99.200 -91.000 PHE 68 1.000 -7.186 -7.934 -8.499 -99.200 -91.000 TYR 70 0.840 -6.524 -0.635 -5.721 -99.200 -91.000 TRP 82 1.040 -3.449 -7.645 -11.560 -99.200 -91.000 TRP6 82 1.020 -2.186 -6.651 -13.331 -99.200 -91.000 PHE 93 1.000 -7.903 -3.076 -10.421 -99.200 -91.000 TYR 117 0.840 -3.422 0.636 -12.927 -99.200 -91.000 TYR 119 0.840 -12.443 5.781 -15.668 -99.200 -91.000 PHE 128 1.000 4.935 1.605 -9.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifbA9 ALA 1 HA 0.11 -0.09 0.17 -0.75 4.34 3.77 3ifbA9 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 3ifbA9 PHE 2 H 0.15 -0.00 0.07 -0.55 8.34 8.01 3ifbA9 PHE 2 HA 0.19 0.15 0.61 -0.75 4.62 4.82 3ifbA9 PHE 2 HB2 -0.00 -0.08 -0.01 -0.04 3.15 3.02 3ifbA9 PHE 2 HB3 0.07 -0.08 -0.10 -0.04 3.06 2.91 3ifbA9 PHE 2 HD2 0.04 -0.11 -0.23 -0.04 7.28 6.93 3ifbA9 PHE 2 HE2 0.02 -0.08 -0.00 -0.04 7.38 7.28 3ifbA9 PHE 2 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 3ifbA9 ASP 3 H 0.12 0.02 0.13 -0.55 8.40 8.12 3ifbA9 ASP 3 HA 0.03 -0.02 0.27 -0.75 4.63 4.16 3ifbA9 ASP 3 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 3ifbA9 ASP 3 HB3 -0.05 0.13 0.08 -0.04 2.70 2.82 3ifbA9 SER 4 H -0.11 0.42 0.39 -0.55 8.46 8.61 3ifbA9 SER 4 HA -0.38 0.10 0.53 -0.75 4.49 3.99 3ifbA9 SER 4 HB2 -2.06 -0.14 -0.08 -0.04 3.95 1.63 3ifbA9 SER 4 HB3 -1.38 -0.10 0.01 -0.04 3.93 2.42 3ifbA9 THR 5 H -0.35 0.17 0.06 -0.55 8.28 7.61 3ifbA9 THR 5 HA -0.07 0.29 1.09 -0.75 4.39 4.95 3ifbA9 THR 5 HB -0.09 -0.06 0.24 -0.04 4.32 4.37 3ifbA9 THR 5 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 3ifbA9 TRP 6 H -0.05 0.20 -0.14 -0.55 7.97 7.43 3ifbA9 TRP 6 HA 0.05 -0.01 0.13 -0.75 4.62 4.04 3ifbA9 TRP 6 HB2 -0.03 -0.06 -0.14 -0.04 3.23 2.95 3ifbA9 TRP 6 HB3 0.13 -0.07 -0.12 -0.04 3.23 3.13 3ifbA9 TRP 6 HD1 -0.10 -0.05 -0.09 -0.04 7.22 6.94 3ifbA9 TRP 6 HE1 -0.03 0.10 -0.10 -0.04 10.20 10.13 3ifbA9 TRP 6 HE3 0.07 -0.07 -0.62 -0.04 7.59 6.92 3ifbA9 TRP 6 HZ2 -0.10 0.15 -0.15 -0.04 7.44 7.30 3ifbA9 TRP 6 HZ3 -0.00 0.20 -0.29 -0.04 7.13 6.99 3ifbA9 TRP 6 HH2 -0.08 -0.01 -0.35 -0.04 7.19 6.71 3ifbA9 LYS 7 H 0.50 0.43 0.29 -0.55 8.42 9.09 3ifbA9 LYS 7 HA 0.34 0.06 0.96 -0.75 4.32 4.93 3ifbA9 LYS 7 HB2 0.15 0.11 -0.24 -0.04 1.87 1.85 3ifbA9 LYS 7 HB3 0.14 0.18 0.10 -0.04 1.79 2.17 3ifbA9 LYS 7 HG2 0.11 -0.04 0.07 -0.04 1.46 1.56 3ifbA9 LYS 7 HG3 0.07 -0.03 0.01 -0.04 1.46 1.47 3ifbA9 LYS 7 HD2 0.07 -0.05 -0.35 -0.04 1.69 1.33 3ifbA9 LYS 7 HD3 0.06 0.10 -0.47 -0.04 1.68 1.32 3ifbA9 LYS 7 HE2 0.04 -0.09 -0.01 -0.04 2.99 2.90 3ifbA9 LYS 7 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 3ifbA9 VAL 8 H 0.07 0.69 0.28 -0.55 8.24 8.73 3ifbA9 VAL 8 HA -0.56 0.03 0.49 -0.75 4.13 3.33 3ifbA9 VAL 8 HB -0.23 0.08 0.15 -0.04 2.12 2.08 3ifbA9 VAL 8 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.58 3ifbA9 VAL 8 HG23 -1.11 0.02 -0.06 -0.04 0.95 -0.25 3ifbA9 ASP 9 H -0.07 0.22 0.65 -0.55 8.40 8.65 3ifbA9 ASP 9 HA -0.01 0.11 0.79 -0.75 4.63 4.77 3ifbA9 ASP 9 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.77 3ifbA9 ASP 9 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 3ifbA9 ARG 10 H -0.14 0.38 0.25 -0.55 8.46 8.39 3ifbA9 ARG 10 HA -0.07 0.16 0.64 -0.75 4.34 4.32 3ifbA9 ARG 10 HB2 -0.04 0.06 0.11 -0.04 1.90 1.99 3ifbA9 ARG 10 HB3 -0.05 -0.05 -0.27 -0.04 1.80 1.39 3ifbA9 ARG 10 HG2 -0.09 -0.10 -0.39 -0.04 1.67 1.05 3ifbA9 ARG 10 HG3 -0.06 0.12 -0.11 -0.04 1.67 1.59 3ifbA9 ARG 10 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.01 3ifbA9 ARG 10 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.13 3ifbA9 SER 11 H -0.06 0.26 0.25 -0.55 8.46 8.37 3ifbA9 SER 11 HA -0.25 0.21 0.89 -0.75 4.49 4.58 3ifbA9 SER 11 HB2 0.06 -0.05 0.00 -0.04 3.95 3.92 3ifbA9 SER 11 HB3 -0.64 -0.02 0.08 -0.04 3.93 3.31 3ifbA9 GLU 12 H -0.21 0.45 0.32 -0.55 8.60 8.62 3ifbA9 GLU 12 HA -0.01 0.09 0.79 -0.75 4.29 4.39 3ifbA9 GLU 12 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.11 3ifbA9 GLU 12 HB3 -0.04 0.08 0.02 -0.04 1.99 2.01 3ifbA9 GLU 12 HG2 -0.09 0.11 0.01 -0.04 2.34 2.32 3ifbA9 GLU 12 HG3 -0.09 -0.12 0.12 -0.04 2.34 2.20 3ifbA9 ASN 13 H 0.03 0.20 0.19 -0.55 8.53 8.41 3ifbA9 ASN 13 HA 0.08 -0.02 0.37 -0.75 4.76 4.44 3ifbA9 ASN 13 HB2 0.02 0.16 -0.09 -0.04 2.88 2.92 3ifbA9 ASN 13 HB3 0.10 -0.02 0.24 -0.04 2.79 3.07 3ifbA9 ASN 13 HD21 0.08 -0.08 0.07 -0.04 7.03 7.06 3ifbA9 ASN 13 HD22 0.05 0.05 0.06 -0.04 7.74 7.85 3ifbA9 TYR 14 H 0.15 0.08 -0.32 -0.55 8.29 7.65 3ifbA9 TYR 14 HA 0.08 0.21 0.49 -0.75 4.56 4.59 3ifbA9 TYR 14 HB2 -0.01 0.01 -0.14 -0.04 3.06 2.88 3ifbA9 TYR 14 HB3 0.03 0.02 -0.04 -0.04 2.98 2.95 3ifbA9 TYR 14 HD2 0.08 -0.04 -0.02 -0.04 7.15 7.13 3ifbA9 TYR 14 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.76 3ifbA9 ASP 15 H 0.18 0.11 0.03 -0.55 8.40 8.17 3ifbA9 ASP 15 HA 0.08 0.12 0.35 -0.75 4.63 4.42 3ifbA9 ASP 15 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 3ifbA9 ASP 15 HB3 0.06 0.07 -0.01 -0.04 2.70 2.78 3ifbA9 LYS 16 H 0.14 -0.07 -0.58 -0.55 8.42 7.36 3ifbA9 LYS 16 HA 0.08 0.14 0.42 -0.75 4.32 4.20 3ifbA9 LYS 16 HB2 0.12 -0.08 -0.01 -0.04 1.87 1.86 3ifbA9 LYS 16 HB3 0.11 0.09 -0.10 -0.04 1.79 1.85 3ifbA9 LYS 16 HG2 0.06 0.07 -0.02 -0.04 1.46 1.54 3ifbA9 LYS 16 HG3 0.06 0.04 -0.04 -0.04 1.46 1.48 3ifbA9 LYS 16 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 3ifbA9 LYS 16 HD3 0.05 0.08 -0.01 -0.04 1.68 1.76 3ifbA9 LYS 16 HE2 0.06 0.01 -0.14 -0.04 2.99 2.89 3ifbA9 LYS 16 HE3 0.08 -0.20 -0.01 -0.04 2.99 2.82 3ifbA9 PHE 17 H 0.29 0.35 -0.25 -0.55 8.34 8.18 3ifbA9 PHE 17 HA 0.12 0.01 0.26 -0.75 4.62 4.26 3ifbA9 PHE 17 HB2 0.10 0.08 0.04 -0.04 3.15 3.34 3ifbA9 PHE 17 HB3 0.17 0.02 0.26 -0.04 3.06 3.48 3ifbA9 PHE 17 HD2 0.19 0.07 -0.13 -0.04 7.28 7.38 3ifbA9 PHE 17 HE2 0.19 -0.04 -0.13 -0.04 7.38 7.35 3ifbA9 PHE 17 HZ 0.20 -0.01 -0.11 -0.04 7.32 7.36 3ifbA9 MET 18 H 0.34 0.76 -0.21 -0.55 8.47 8.82 3ifbA9 MET 18 HA -0.11 0.02 0.48 -0.75 4.52 4.16 3ifbA9 MET 18 HB2 0.04 -0.04 -0.00 -0.04 2.15 2.10 3ifbA9 MET 18 HB3 0.31 -0.01 0.02 -0.04 2.03 2.30 3ifbA9 MET 18 HG2 0.07 0.06 0.02 -0.04 2.63 2.74 3ifbA9 MET 18 HG3 0.01 0.01 -0.16 -0.04 2.56 2.37 3ifbA9 MET 18 HE3 -0.37 0.01 -0.05 -0.04 2.10 1.64 3ifbA9 GLU 19 H 0.05 0.46 -0.20 -0.55 8.60 8.36 3ifbA9 GLU 19 HA -0.00 0.11 0.39 -0.75 4.29 4.03 3ifbA9 GLU 19 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 3ifbA9 GLU 19 HB3 0.03 0.12 0.14 -0.04 1.99 2.24 3ifbA9 GLU 19 HG2 0.01 0.03 -0.30 -0.04 2.34 2.03 3ifbA9 GLU 19 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 3ifbA9 LYS 20 H -0.05 0.40 -0.54 -0.55 8.42 7.68 3ifbA9 LYS 20 HA -0.01 0.05 0.31 -0.75 4.32 3.92 3ifbA9 LYS 20 HB2 -0.06 0.16 0.09 -0.04 1.87 2.02 3ifbA9 LYS 20 HB3 0.18 -0.03 -0.02 -0.04 1.79 1.87 3ifbA9 LYS 20 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 3ifbA9 LYS 20 HG3 0.07 -0.08 -0.12 -0.04 1.46 1.29 3ifbA9 LYS 20 HD2 0.07 0.01 -0.05 -0.04 1.69 1.67 3ifbA9 LYS 20 HD3 0.05 0.00 -0.06 -0.04 1.68 1.63 3ifbA9 LYS 20 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 3ifbA9 LYS 20 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.88 3ifbA9 MET 21 H -0.40 0.35 -0.00 -0.55 8.47 7.87 3ifbA9 MET 21 HA -0.82 -0.02 0.46 -0.75 4.52 3.39 3ifbA9 MET 21 HB2 -0.26 0.06 0.15 -0.04 2.15 2.05 3ifbA9 MET 21 HB3 -0.25 -0.07 -0.12 -0.04 2.03 1.54 3ifbA9 MET 21 HG2 -1.14 0.20 0.06 -0.04 2.63 1.71 3ifbA9 MET 21 HG3 -0.32 -0.08 -0.06 -0.04 2.56 2.06 3ifbA9 MET 21 HE3 -0.18 -0.01 -0.09 -0.04 2.10 1.78 3ifbA9 GLY 22 H -0.14 0.46 -0.27 -0.55 8.43 7.93 3ifbA9 GLY 22 HA2 -0.07 0.09 0.30 -0.51 4.01 3.83 3ifbA9 GLY 22 HA3 -0.08 -0.01 0.26 -0.51 4.01 3.66 3ifbA9 VAL 23 H -0.04 0.40 -0.02 -0.55 8.24 8.03 3ifbA9 VAL 23 HA 0.02 0.10 0.42 -0.75 4.13 3.91 3ifbA9 VAL 23 HB -0.00 -0.01 -0.32 -0.04 2.12 1.75 3ifbA9 VAL 23 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.74 3ifbA9 VAL 23 HG23 -0.03 -0.00 -0.29 -0.04 0.95 0.58 3ifbA9 ASN 24 H 0.02 0.18 0.19 -0.55 8.53 8.37 3ifbA9 ASN 24 HA 0.01 0.21 0.16 -0.75 4.76 4.38 3ifbA9 ASN 24 HB2 0.01 -0.03 0.14 -0.04 2.88 2.95 3ifbA9 ASN 24 HB3 0.00 0.15 0.05 -0.04 2.79 2.95 3ifbA9 ASN 24 HD21 0.01 -0.38 0.09 -0.04 7.03 6.71 3ifbA9 ASN 24 HD22 0.01 0.15 0.05 -0.04 7.74 7.91 3ifbA9 ILE 25 H 0.01 0.23 0.17 -0.55 8.25 8.11 3ifbA9 ILE 25 HA 0.01 0.10 0.38 -0.75 4.18 3.92 3ifbA9 ILE 25 HB 0.01 0.05 0.02 -0.04 1.89 1.93 3ifbA9 ILE 25 HG12 0.01 0.05 0.10 -0.04 1.49 1.61 3ifbA9 ILE 25 HG13 0.00 -0.17 0.05 -0.04 1.21 1.06 3ifbA9 ILE 25 HG23 0.01 0.03 0.08 -0.04 0.93 1.01 3ifbA9 ILE 25 HD13 0.00 0.03 -0.01 -0.04 0.88 0.86 3ifbA9 VAL 26 H 0.01 0.04 -0.52 -0.55 8.24 7.21 3ifbA9 VAL 26 HA -0.00 0.11 0.60 -0.75 4.13 4.09 3ifbA9 VAL 26 HB -0.00 0.03 0.03 -0.04 2.12 2.13 3ifbA9 VAL 26 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.93 3ifbA9 VAL 26 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 3ifbA9 LYS 27 H 0.02 0.19 -0.07 -0.55 8.42 8.00 3ifbA9 LYS 27 HA 0.01 0.08 0.54 -0.75 4.32 4.19 3ifbA9 LYS 27 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 3ifbA9 LYS 27 HB3 0.07 -0.10 -0.04 -0.04 1.79 1.67 3ifbA9 LYS 27 HG2 0.16 0.01 0.02 -0.04 1.46 1.62 3ifbA9 LYS 27 HG3 0.29 -0.01 0.07 -0.04 1.46 1.76 3ifbA9 LYS 27 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.62 3ifbA9 LYS 27 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 3ifbA9 LYS 27 HE2 0.10 0.04 -0.00 -0.04 2.99 3.08 3ifbA9 LYS 27 HE3 0.33 -0.11 -0.02 -0.04 2.99 3.14 3ifbA9 ARG 28 H 0.02 0.32 -0.72 -0.55 8.46 7.53 3ifbA9 ARG 28 HA 0.01 0.05 0.67 -0.75 4.34 4.32 3ifbA9 ARG 28 HB2 0.02 0.17 0.02 -0.04 1.90 2.07 3ifbA9 ARG 28 HB3 0.02 -0.10 -0.01 -0.04 1.80 1.67 3ifbA9 ARG 28 HG2 0.02 -0.06 -0.22 -0.04 1.67 1.37 3ifbA9 ARG 28 HG3 0.02 0.16 -0.38 -0.04 1.67 1.42 3ifbA9 ARG 28 HD2 0.04 -0.17 0.06 -0.04 3.22 3.10 3ifbA9 ARG 28 HD3 0.03 0.06 0.05 -0.04 3.22 3.32 3ifbA9 LYS 29 H 0.00 0.36 0.07 -0.55 8.42 8.30 3ifbA9 LYS 29 HA 0.03 0.03 0.49 -0.75 4.32 4.12 3ifbA9 LYS 29 HB2 -0.01 0.04 0.19 -0.04 1.87 2.05 3ifbA9 LYS 29 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 3ifbA9 LYS 29 HG2 0.01 -0.02 0.05 -0.04 1.46 1.47 3ifbA9 LYS 29 HG3 0.01 0.06 0.12 -0.04 1.46 1.61 3ifbA9 LYS 29 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 3ifbA9 LYS 29 HD3 -0.00 0.00 0.01 -0.04 1.68 1.64 3ifbA9 LYS 29 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3ifbA9 LYS 29 HE3 0.01 0.06 -0.06 -0.04 2.99 2.95 3ifbA9 LEU 30 H -0.04 0.50 -0.23 -0.55 8.37 8.05 3ifbA9 LEU 30 HA -0.08 0.11 0.39 -0.75 4.35 4.01 3ifbA9 LEU 30 HB2 -0.15 -0.01 0.02 -0.04 1.64 1.45 3ifbA9 LEU 30 HB3 -0.36 0.00 -0.12 -0.04 1.64 1.12 3ifbA9 LEU 30 HG -0.08 -0.03 -0.02 -0.04 1.64 1.47 3ifbA9 LEU 30 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 3ifbA9 LEU 30 HD23 -0.13 0.02 -0.05 -0.04 0.89 0.69 3ifbA9 ALA 31 H -0.05 0.27 -0.41 -0.55 8.40 7.67 3ifbA9 ALA 31 HA 0.00 -0.04 0.22 -0.75 4.34 3.78 3ifbA9 ALA 31 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 3ifbA9 ALA 32 H 0.00 0.75 -0.27 -0.55 8.40 8.34 3ifbA9 ALA 32 HA -0.02 -0.08 0.33 -0.75 4.34 3.81 3ifbA9 ALA 32 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 3ifbA9 HIS 33 H 0.10 0.48 -0.34 -0.55 8.41 8.11 3ifbA9 HIS 33 HA -0.01 0.09 0.75 -0.75 4.63 4.71 3ifbA9 HIS 33 HB2 -0.03 0.05 0.15 -0.04 3.26 3.38 3ifbA9 HIS 33 HB3 -0.02 -0.04 0.18 -0.04 3.20 3.27 3ifbA9 HIS 33 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 3ifbA9 HIS 33 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.60 3ifbA9 ASP 34 H -0.02 0.39 -0.26 -0.55 8.40 7.96 3ifbA9 ASP 34 HA -0.03 0.11 0.80 -0.75 4.63 4.75 3ifbA9 ASP 34 HB2 0.04 0.06 0.10 -0.04 2.71 2.87 3ifbA9 ASP 34 HB3 -0.03 -0.27 -0.06 -0.04 2.70 2.30 3ifbA9 ASN 35 H 0.06 0.25 0.18 -0.55 8.53 8.47 3ifbA9 ASN 35 HA 0.05 0.06 0.31 -0.75 4.76 4.43 3ifbA9 ASN 35 HB2 0.06 0.04 0.29 -0.04 2.88 3.24 3ifbA9 ASN 35 HB3 0.03 0.08 0.17 -0.04 2.79 3.02 3ifbA9 ASN 35 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.93 3ifbA9 ASN 35 HD22 -0.07 0.05 -0.13 -0.04 7.74 7.55 3ifbA9 LEU 36 H 0.09 0.31 0.18 -0.55 8.37 8.40 3ifbA9 LEU 36 HA 0.21 0.16 0.59 -0.75 4.35 4.56 3ifbA9 LEU 36 HB2 0.10 -0.02 -0.42 -0.04 1.64 1.25 3ifbA9 LEU 36 HB3 0.01 -0.09 -0.12 -0.04 1.64 1.40 3ifbA9 LEU 36 HG 0.19 -0.09 -0.06 -0.04 1.64 1.65 3ifbA9 LEU 36 HD13 0.33 0.03 0.00 -0.04 0.93 1.26 3ifbA9 LEU 36 HD23 0.25 -0.01 0.06 -0.04 0.89 1.15 3ifbA9 LYS 37 H 0.27 0.73 0.34 -0.55 8.42 9.20 3ifbA9 LYS 37 HA 0.50 -0.05 0.47 -0.75 4.32 4.48 3ifbA9 LYS 37 HB2 0.21 0.09 0.33 -0.04 1.87 2.46 3ifbA9 LYS 37 HB3 0.17 -0.12 -0.33 -0.04 1.79 1.48 3ifbA9 LYS 37 HG2 0.13 -0.15 -0.34 -0.04 1.46 1.06 3ifbA9 LYS 37 HG3 0.14 0.23 -0.04 -0.04 1.46 1.76 3ifbA9 LYS 37 HD2 0.07 -0.05 -0.10 -0.04 1.69 1.57 3ifbA9 LYS 37 HD3 0.08 0.08 -0.04 -0.04 1.68 1.76 3ifbA9 LYS 37 HE2 0.10 0.01 -0.09 -0.04 2.99 2.97 3ifbA9 LYS 37 HE3 0.10 -0.09 -0.16 -0.04 2.99 2.79 3ifbA9 LEU 38 H 0.26 0.63 0.09 -0.55 8.37 8.80 3ifbA9 LEU 38 HA 0.10 0.22 0.80 -0.75 4.35 4.72 3ifbA9 LEU 38 HB2 -0.07 -0.03 -0.43 -0.04 1.64 1.08 3ifbA9 LEU 38 HB3 0.26 -0.09 0.01 -0.04 1.64 1.78 3ifbA9 LEU 38 HG -0.12 -0.01 -0.20 -0.04 1.64 1.26 3ifbA9 LEU 38 HD13 0.02 -0.03 -0.43 -0.04 0.93 0.44 3ifbA9 LEU 38 HD23 -0.10 0.02 -0.22 -0.04 0.89 0.55 3ifbA9 THR 39 H 0.05 0.40 0.14 -0.55 8.28 8.33 3ifbA9 THR 39 HA 0.00 0.31 1.06 -0.75 4.39 5.01 3ifbA9 THR 39 HB 0.00 -0.06 0.21 -0.04 4.32 4.43 3ifbA9 THR 39 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 3ifbA9 ILE 40 H 0.07 0.36 0.08 -0.55 8.25 8.21 3ifbA9 ILE 40 HA -0.02 0.14 0.60 -0.75 4.18 4.15 3ifbA9 ILE 40 HB 0.22 -0.01 0.05 -0.04 1.89 2.11 3ifbA9 ILE 40 HG12 0.17 -0.05 -0.12 -0.04 1.49 1.45 3ifbA9 ILE 40 HG13 0.32 0.05 -0.13 -0.04 1.21 1.41 3ifbA9 ILE 40 HG23 0.05 -0.05 -0.33 -0.04 0.93 0.55 3ifbA9 ILE 40 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.63 3ifbA9 THR 41 H -0.07 0.30 -0.02 -0.55 8.28 7.95 3ifbA9 THR 41 HA -0.05 0.09 0.60 -0.75 4.39 4.28 3ifbA9 THR 41 HB -0.06 -0.08 0.18 -0.04 4.32 4.31 3ifbA9 THR 41 HG23 -0.05 0.03 0.00 -0.04 1.22 1.16 3ifbA9 GLN 42 H -0.05 0.05 -0.02 -0.55 8.47 7.90 3ifbA9 GLN 42 HA -0.31 0.22 0.58 -0.75 4.36 4.10 3ifbA9 GLN 42 HB2 -0.11 -0.11 0.06 -0.04 2.15 1.95 3ifbA9 GLN 42 HB3 -0.32 0.12 0.01 -0.04 2.02 1.79 3ifbA9 GLN 42 HG2 -0.01 -0.11 -0.10 -0.04 2.40 2.13 3ifbA9 GLN 42 HG3 -0.33 0.07 -0.06 -0.04 2.39 2.03 3ifbA9 GLN 42 HE21 -1.05 0.09 -0.17 -0.04 6.97 5.80 3ifbA9 GLN 42 HE22 -2.08 -0.06 -0.37 -0.04 7.69 5.14 3ifbA9 GLU 43 H -0.32 0.60 -0.00 -0.55 8.60 8.33 3ifbA9 GLU 43 HA -0.11 0.13 0.66 -0.75 4.29 4.22 3ifbA9 GLU 43 HB2 -0.13 -0.05 -0.01 -0.04 2.09 1.86 3ifbA9 GLU 43 HB3 -0.08 -0.00 0.10 -0.04 1.99 1.96 3ifbA9 GLU 43 HG2 -0.10 0.15 -0.62 -0.04 2.34 1.73 3ifbA9 GLU 43 HG3 -0.07 -0.04 -0.10 -0.04 2.34 2.10 3ifbA9 GLY 44 H -0.14 0.19 -0.07 -0.55 8.43 7.86 3ifbA9 GLY 44 HA2 -0.12 0.07 0.35 -0.51 4.01 3.81 3ifbA9 GLY 44 HA3 -0.10 0.09 0.61 -0.51 4.01 4.09 3ifbA9 ASN 45 H -0.12 0.21 0.19 -0.55 8.53 8.26 3ifbA9 ASN 45 HA -0.29 0.18 0.68 -0.75 4.76 4.57 3ifbA9 ASN 45 HB2 0.00 -0.02 0.16 -0.04 2.88 2.98 3ifbA9 ASN 45 HB3 -0.06 0.02 0.04 -0.04 2.79 2.74 3ifbA9 ASN 45 HD21 0.03 -0.10 -0.15 -0.04 7.03 6.78 3ifbA9 ASN 45 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 3ifbA9 LYS 46 H -0.31 0.15 -0.59 -0.55 8.42 7.11 3ifbA9 LYS 46 HA -0.06 0.22 0.85 -0.75 4.32 4.59 3ifbA9 LYS 46 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.81 3ifbA9 LYS 46 HB3 -0.13 0.14 0.13 -0.04 1.79 1.90 3ifbA9 LYS 46 HG2 -0.10 -0.07 -0.25 -0.04 1.46 1.01 3ifbA9 LYS 46 HG3 -0.01 0.15 0.06 -0.04 1.46 1.62 3ifbA9 LYS 46 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 3ifbA9 LYS 46 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 3ifbA9 LYS 46 HE2 0.03 0.05 -0.03 -0.04 2.99 2.99 3ifbA9 LYS 46 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 3ifbA9 PHE 47 H 0.12 0.51 0.08 -0.55 8.34 8.50 3ifbA9 PHE 47 HA -0.21 0.13 0.67 -0.75 4.62 4.46 3ifbA9 PHE 47 HB2 -0.81 -0.04 0.11 -0.04 3.15 2.38 3ifbA9 PHE 47 HB3 -0.54 0.00 -0.13 -0.04 3.06 2.35 3ifbA9 PHE 47 HD2 -0.19 0.01 -0.33 -0.04 7.28 6.72 3ifbA9 PHE 47 HE2 -0.14 0.04 -0.24 -0.04 7.38 7.00 3ifbA9 PHE 47 HZ -0.13 -0.00 -0.20 -0.04 7.32 6.95 3ifbA9 THR 48 H -0.13 0.59 0.02 -0.55 8.28 8.21 3ifbA9 THR 48 HA -0.09 0.07 0.75 -0.75 4.39 4.37 3ifbA9 THR 48 HB -0.06 -0.00 0.20 -0.04 4.32 4.42 3ifbA9 THR 48 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 3ifbA9 VAL 49 H -0.31 0.55 0.01 -0.55 8.24 7.94 3ifbA9 VAL 49 HA -0.17 0.06 0.59 -0.75 4.13 3.85 3ifbA9 VAL 49 HB -0.84 0.33 0.19 -0.04 2.12 1.76 3ifbA9 VAL 49 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 3ifbA9 VAL 49 HG23 -0.75 -0.04 -0.15 -0.04 0.95 -0.03 3ifbA9 LYS 50 H -0.02 0.49 0.06 -0.55 8.42 8.39 3ifbA9 LYS 50 HA 0.05 0.17 0.93 -0.75 4.32 4.72 3ifbA9 LYS 50 HB2 0.01 0.05 0.01 -0.04 1.87 1.91 3ifbA9 LYS 50 HB3 0.03 -0.10 0.23 -0.04 1.79 1.91 3ifbA9 LYS 50 HG2 0.05 -0.00 -0.21 -0.04 1.46 1.26 3ifbA9 LYS 50 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.36 3ifbA9 LYS 50 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 3ifbA9 LYS 50 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.63 3ifbA9 LYS 50 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 3ifbA9 LYS 50 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.89 3ifbA9 GLU 51 H 0.14 0.46 0.05 -0.55 8.60 8.70 3ifbA9 GLU 51 HA 0.15 0.13 0.56 -0.75 4.29 4.38 3ifbA9 GLU 51 HB2 0.26 -0.01 0.21 -0.04 2.09 2.51 3ifbA9 GLU 51 HB3 0.27 0.04 -0.01 -0.04 1.99 2.24 3ifbA9 GLU 51 HG2 0.23 -0.04 -0.06 -0.04 2.34 2.44 3ifbA9 GLU 51 HG3 0.34 0.06 -0.02 -0.04 2.34 2.67 3ifbA9 SER 52 H 0.15 0.38 0.21 -0.55 8.46 8.65 3ifbA9 SER 52 HA 0.11 0.03 0.60 -0.75 4.49 4.48 3ifbA9 SER 52 HB2 0.10 0.03 -0.04 -0.04 3.95 3.99 3ifbA9 SER 52 HB3 0.13 -0.10 -0.14 -0.04 3.93 3.79 3ifbA9 SER 53 H 0.13 0.29 -0.11 -0.55 8.46 8.23 3ifbA9 SER 53 HA 0.16 0.07 -0.11 -0.75 4.49 3.86 3ifbA9 SER 53 HB2 0.24 0.15 0.01 -0.04 3.95 4.31 3ifbA9 SER 53 HB3 0.34 -0.14 -0.06 -0.04 3.93 4.03 3ifbA9 ALA 54 H 0.10 0.38 -0.06 -0.55 8.40 8.27 3ifbA9 ALA 54 HA 0.04 0.05 0.34 -0.75 4.34 4.01 3ifbA9 ALA 54 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 3ifbA9 PHE 55 H 0.24 -0.02 -0.50 -0.55 8.34 7.51 3ifbA9 PHE 55 HA 0.02 0.03 0.39 -0.75 4.62 4.31 3ifbA9 PHE 55 HB2 0.06 0.02 0.03 -0.04 3.15 3.22 3ifbA9 PHE 55 HB3 0.03 -0.11 -0.01 -0.04 3.06 2.93 3ifbA9 PHE 55 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.23 3ifbA9 PHE 55 HE2 -0.04 0.00 -0.01 -0.04 7.38 7.29 3ifbA9 PHE 55 HZ -0.08 0.07 0.00 -0.04 7.32 7.27 3ifbA9 ARG 56 H 0.22 0.13 -0.11 -0.55 8.46 8.14 3ifbA9 ARG 56 HA 0.08 0.05 0.39 -0.75 4.34 4.11 3ifbA9 ARG 56 HB2 0.08 0.16 -0.15 -0.04 1.90 1.95 3ifbA9 ARG 56 HB3 0.06 -0.07 -0.21 -0.04 1.80 1.54 3ifbA9 ARG 56 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 3ifbA9 ARG 56 HG3 0.04 0.17 0.01 -0.04 1.67 1.84 3ifbA9 ARG 56 HD2 0.04 -0.11 0.12 -0.04 3.22 3.22 3ifbA9 ARG 56 HD3 0.04 0.12 0.14 -0.04 3.22 3.48 3ifbA9 ASN 57 H 0.06 0.09 0.11 -0.55 8.53 8.24 3ifbA9 ASN 57 HA 0.08 0.12 0.61 -0.75 4.76 4.82 3ifbA9 ASN 57 HB2 0.05 0.01 -0.13 -0.04 2.88 2.77 3ifbA9 ASN 57 HB3 0.05 -0.02 0.05 -0.04 2.79 2.83 3ifbA9 ASN 57 HD21 0.04 0.00 0.05 -0.04 7.03 7.08 3ifbA9 ASN 57 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 3ifbA9 ILE 58 H 0.09 0.70 0.19 -0.55 8.25 8.68 3ifbA9 ILE 58 HA -0.00 0.14 0.78 -0.75 4.18 4.34 3ifbA9 ILE 58 HB 0.14 -0.10 0.07 -0.04 1.89 1.96 3ifbA9 ILE 58 HG12 0.10 0.21 0.01 -0.04 1.49 1.77 3ifbA9 ILE 58 HG13 0.14 -0.12 -0.03 -0.04 1.21 1.16 3ifbA9 ILE 58 HG23 -0.51 0.02 0.05 -0.04 0.93 0.44 3ifbA9 ILE 58 HD13 -0.12 0.04 -0.17 -0.04 0.88 0.59 3ifbA9 GLU 59 H 0.05 0.19 0.05 -0.55 8.60 8.34 3ifbA9 GLU 59 HA 0.07 0.09 0.85 -0.75 4.29 4.55 3ifbA9 GLU 59 HB2 0.05 -0.00 0.01 -0.04 2.09 2.11 3ifbA9 GLU 59 HB3 0.06 0.01 0.10 -0.04 1.99 2.12 3ifbA9 GLU 59 HG2 0.05 -0.04 -0.16 -0.04 2.34 2.16 3ifbA9 GLU 59 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 3ifbA9 VAL 60 H 0.06 0.55 0.13 -0.55 8.24 8.43 3ifbA9 VAL 60 HA 0.25 0.17 0.86 -0.75 4.13 4.65 3ifbA9 VAL 60 HB 0.31 -0.06 0.13 -0.04 2.12 2.46 3ifbA9 VAL 60 HG13 0.64 0.03 -0.10 -0.04 0.97 1.49 3ifbA9 VAL 60 HG23 0.38 0.05 -0.36 -0.04 0.95 0.98 3ifbA9 VAL 61 H 0.11 0.14 0.04 -0.55 8.24 7.98 3ifbA9 VAL 61 HA -0.06 0.13 0.82 -0.75 4.13 4.26 3ifbA9 VAL 61 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 3ifbA9 VAL 61 HG13 0.10 0.00 -0.02 -0.04 0.97 1.01 3ifbA9 VAL 61 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 3ifbA9 PHE 62 H -0.02 0.41 0.38 -0.55 8.34 8.55 3ifbA9 PHE 62 HA -0.10 0.16 0.72 -0.75 4.62 4.64 3ifbA9 PHE 62 HB2 -0.22 -0.08 -0.03 -0.04 3.15 2.77 3ifbA9 PHE 62 HB3 -0.30 0.01 0.11 -0.04 3.06 2.84 3ifbA9 PHE 62 HD2 -1.09 0.03 -0.37 -0.04 7.28 5.81 3ifbA9 PHE 62 HE2 -1.07 -0.02 -0.13 -0.04 7.38 6.11 3ifbA9 PHE 62 HZ -0.27 -0.05 -0.13 -0.04 7.32 6.84 3ifbA9 GLU 63 H 0.20 0.24 0.20 -0.55 8.60 8.69 3ifbA9 GLU 63 HA 0.30 0.21 0.58 -0.75 4.29 4.62 3ifbA9 GLU 63 HB2 0.13 -0.00 -0.46 -0.04 2.09 1.72 3ifbA9 GLU 63 HB3 0.12 0.06 -0.11 -0.04 1.99 2.02 3ifbA9 GLU 63 HG2 0.07 -0.05 0.08 -0.04 2.34 2.39 3ifbA9 GLU 63 HG3 0.07 0.02 0.09 -0.04 2.34 2.48 3ifbA9 LEU 64 H 0.12 0.15 0.10 -0.55 8.37 8.19 3ifbA9 LEU 64 HA 0.12 -0.04 0.66 -0.75 4.35 4.34 3ifbA9 LEU 64 HB2 0.06 0.01 0.26 -0.04 1.64 1.93 3ifbA9 LEU 64 HB3 0.06 0.04 0.16 -0.04 1.64 1.85 3ifbA9 LEU 64 HG 0.10 0.06 0.12 -0.04 1.64 1.88 3ifbA9 LEU 64 HD13 0.03 -0.00 0.07 -0.04 0.93 0.99 3ifbA9 LEU 64 HD23 0.07 -0.02 0.08 -0.04 0.89 0.98 3ifbA9 GLY 65 H 0.08 0.58 0.67 -0.55 8.43 9.22 3ifbA9 GLY 65 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 3ifbA9 GLY 65 HA3 0.04 0.03 0.49 -0.51 4.01 4.06 3ifbA9 VAL 66 H 0.11 0.29 0.25 -0.55 8.24 8.34 3ifbA9 VAL 66 HA 0.10 0.19 0.88 -0.75 4.13 4.55 3ifbA9 VAL 66 HB 0.14 -0.20 -0.03 -0.04 2.12 1.99 3ifbA9 VAL 66 HG13 0.20 0.04 -0.18 -0.04 0.97 0.98 3ifbA9 VAL 66 HG23 0.10 0.02 -0.11 -0.04 0.95 0.92 3ifbA9 THR 67 H 0.12 0.15 0.20 -0.55 8.28 8.20 3ifbA9 THR 67 HA 0.13 0.30 1.03 -0.75 4.39 5.08 3ifbA9 THR 67 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 3ifbA9 THR 67 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 3ifbA9 PHE 68 H -0.31 0.58 0.40 -0.55 8.34 8.46 3ifbA9 PHE 68 HA 0.10 0.07 0.73 -0.75 4.62 4.77 3ifbA9 PHE 68 HB2 0.20 0.03 0.07 -0.04 3.15 3.40 3ifbA9 PHE 68 HB3 0.15 0.07 -0.40 -0.04 3.06 2.84 3ifbA9 PHE 68 HD2 0.18 0.16 -0.24 -0.04 7.28 7.33 3ifbA9 PHE 68 HE2 -0.01 -0.07 -0.44 -0.04 7.38 6.83 3ifbA9 PHE 68 HZ -1.09 -0.07 -0.25 -0.04 7.32 5.86 3ifbA9 ASN 69 H 0.22 0.14 0.22 -0.55 8.53 8.57 3ifbA9 ASN 69 HA -0.04 0.18 1.12 -0.75 4.76 5.27 3ifbA9 ASN 69 HB2 0.02 0.03 0.17 -0.04 2.88 3.06 3ifbA9 ASN 69 HB3 0.04 -0.04 0.05 -0.04 2.79 2.79 3ifbA9 ASN 69 HD21 0.04 0.06 -0.10 -0.04 7.03 6.99 3ifbA9 ASN 69 HD22 0.05 -0.02 -0.14 -0.04 7.74 7.59 3ifbA9 TYR 70 H 0.11 0.71 0.50 -0.55 8.29 9.06 3ifbA9 TYR 70 HA 0.17 0.13 0.72 -0.75 4.56 4.82 3ifbA9 TYR 70 HB2 0.48 0.07 -0.31 -0.04 3.06 3.26 3ifbA9 TYR 70 HB3 -0.19 -0.03 -0.15 -0.04 2.98 2.57 3ifbA9 TYR 70 HD2 0.16 -0.00 -0.32 -0.04 7.15 6.95 3ifbA9 TYR 70 HE2 0.13 -0.03 -0.18 -0.04 6.85 6.73 3ifbA9 ASN 71 H -0.69 0.25 0.12 -0.55 8.53 7.66 3ifbA9 ASN 71 HA -0.04 0.21 1.02 -0.75 4.76 5.19 3ifbA9 ASN 71 HB2 -0.05 -0.03 -0.18 -0.04 2.88 2.59 3ifbA9 ASN 71 HB3 -0.12 -0.03 0.03 -0.04 2.79 2.63 3ifbA9 ASN 71 HD21 -0.02 0.02 -0.11 -0.04 7.03 6.88 3ifbA9 ASN 71 HD22 -0.06 -0.10 -0.29 -0.04 7.74 7.25 3ifbA9 LEU 72 H -0.03 0.28 0.16 -0.55 8.37 8.24 3ifbA9 LEU 72 HA -0.09 0.15 0.59 -0.75 4.35 4.25 3ifbA9 LEU 72 HB2 -0.02 -0.10 0.06 -0.04 1.64 1.54 3ifbA9 LEU 72 HB3 -0.05 -0.10 0.06 -0.04 1.64 1.50 3ifbA9 LEU 72 HG 0.07 0.01 -0.12 -0.04 1.64 1.57 3ifbA9 LEU 72 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 3ifbA9 LEU 72 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.73 3ifbA9 ALA 73 H 0.03 0.12 0.08 -0.55 8.40 8.09 3ifbA9 ALA 73 HA 0.04 0.16 0.36 -0.75 4.34 4.15 3ifbA9 ALA 73 HB3 0.18 0.01 -0.08 -0.04 1.41 1.49 3ifbA9 ASP 74 H 0.11 -0.05 -0.21 -0.55 8.40 7.70 3ifbA9 ASP 74 HA 0.07 0.09 0.35 -0.75 4.63 4.39 3ifbA9 ASP 74 HB2 0.12 -0.06 0.05 -0.04 2.71 2.79 3ifbA9 ASP 74 HB3 0.04 -0.05 -0.05 -0.04 2.70 2.60 3ifbA9 GLY 75 H 0.02 -0.15 -0.37 -0.55 8.43 7.39 3ifbA9 GLY 75 HA2 0.00 0.15 0.14 -0.51 4.01 3.79 3ifbA9 GLY 75 HA3 0.01 0.16 0.76 -0.51 4.01 4.43 3ifbA9 THR 76 H -0.01 0.18 0.22 -0.55 8.28 8.12 3ifbA9 THR 76 HA -0.02 0.19 0.73 -0.75 4.39 4.54 3ifbA9 THR 76 HB -0.03 -0.05 -0.12 -0.04 4.32 4.08 3ifbA9 THR 76 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 3ifbA9 GLU 77 H -0.03 0.15 0.23 -0.55 8.60 8.40 3ifbA9 GLU 77 HA -0.02 0.26 0.99 -0.75 4.29 4.77 3ifbA9 GLU 77 HB2 -0.03 -0.09 0.09 -0.04 2.09 2.02 3ifbA9 GLU 77 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 3ifbA9 GLU 77 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.30 3ifbA9 GLU 77 HG3 -0.01 -0.06 -0.20 -0.04 2.34 2.02 3ifbA9 LEU 78 H -0.03 0.55 0.41 -0.55 8.37 8.77 3ifbA9 LEU 78 HA -0.14 0.02 0.74 -0.75 4.35 4.21 3ifbA9 LEU 78 HB2 -0.16 0.04 -0.43 -0.04 1.64 1.05 3ifbA9 LEU 78 HB3 -0.15 0.01 -0.16 -0.04 1.64 1.29 3ifbA9 LEU 78 HG -1.15 0.02 -0.20 -0.04 1.64 0.27 3ifbA9 LEU 78 HD13 -0.24 0.01 -0.18 -0.04 0.93 0.48 3ifbA9 LEU 78 HD23 -1.03 -0.02 -0.20 -0.04 0.89 -0.40 3ifbA9 ARG 79 H -0.12 0.76 0.38 -0.55 8.46 8.93 3ifbA9 ARG 79 HA -0.14 0.14 0.90 -0.75 4.34 4.49 3ifbA9 ARG 79 HB2 -0.07 -0.01 -0.05 -0.04 1.90 1.73 3ifbA9 ARG 79 HB3 -0.07 -0.03 -0.08 -0.04 1.80 1.57 3ifbA9 ARG 79 HG2 -0.09 -0.02 -0.14 -0.04 1.67 1.38 3ifbA9 ARG 79 HG3 -0.21 0.14 0.01 -0.04 1.67 1.58 3ifbA9 ARG 79 HD2 -0.05 -0.01 -0.15 -0.04 3.22 2.98 3ifbA9 ARG 79 HD3 -0.06 -0.08 -0.50 -0.04 3.22 2.54 3ifbA9 GLY 80 H -0.76 0.54 0.37 -0.55 8.43 8.05 3ifbA9 GLY 80 HA2 -0.20 0.24 0.94 -0.51 4.01 4.48 3ifbA9 GLY 80 HA3 -0.45 -0.09 0.25 -0.51 4.01 3.22 3ifbA9 THR 81 H -0.32 0.38 0.32 -0.55 8.28 8.11 3ifbA9 THR 81 HA 0.13 0.36 1.01 -0.75 4.39 5.13 3ifbA9 THR 81 HB -0.01 0.02 -0.02 -0.04 4.32 4.26 3ifbA9 THR 81 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 3ifbA9 TRP 82 H 0.11 0.43 0.38 -0.55 7.97 8.35 3ifbA9 TRP 82 HA -0.32 0.25 1.04 -0.75 4.62 4.83 3ifbA9 TRP 82 HB2 -0.75 -0.04 0.14 -0.04 3.23 2.53 3ifbA9 TRP 82 HB3 -0.60 0.02 -0.03 -0.04 3.23 2.59 3ifbA9 TRP 82 HD1 -2.74 0.04 -0.18 -0.04 7.22 4.30 3ifbA9 TRP 82 HE1 -0.91 -0.01 -0.17 -0.04 10.20 9.07 3ifbA9 TRP 82 HE3 -0.35 0.15 -0.15 -0.04 7.59 7.20 3ifbA9 TRP 82 HZ2 -0.05 -0.01 -0.22 -0.04 7.44 7.11 3ifbA9 TRP 82 HZ3 -0.16 0.04 -0.62 -0.04 7.13 6.34 3ifbA9 TRP 82 HH2 -0.09 -0.09 -0.56 -0.04 7.19 6.41 3ifbA9 SER 83 H 0.21 0.73 0.42 -0.55 8.46 9.28 3ifbA9 SER 83 HA 0.05 0.08 0.52 -0.75 4.49 4.38 3ifbA9 SER 83 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 3ifbA9 SER 83 HB3 0.03 0.06 0.00 -0.04 3.93 3.98 3ifbA9 LEU 84 H 0.07 0.08 0.22 -0.55 8.37 8.20 3ifbA9 LEU 84 HA 0.04 0.18 0.83 -0.75 4.35 4.65 3ifbA9 LEU 84 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 3ifbA9 LEU 84 HB3 0.04 0.08 0.03 -0.04 1.64 1.76 3ifbA9 LEU 84 HG 0.22 -0.09 -0.09 -0.04 1.64 1.64 3ifbA9 LEU 84 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 3ifbA9 LEU 84 HD23 0.08 0.03 -0.09 -0.04 0.89 0.86 3ifbA9 GLU 85 H 0.04 0.60 0.35 -0.55 8.60 9.04 3ifbA9 GLU 85 HA 0.02 0.07 0.47 -0.75 4.29 4.10 3ifbA9 GLU 85 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 3ifbA9 GLU 85 HB3 0.02 0.11 -0.10 -0.04 1.99 1.98 3ifbA9 GLU 85 HG2 0.04 0.00 -0.25 -0.04 2.34 2.10 3ifbA9 GLU 85 HG3 0.03 -0.08 -0.29 -0.04 2.34 1.97 3ifbA9 GLY 86 H 0.02 0.11 0.10 -0.55 8.43 8.12 3ifbA9 GLY 86 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 3ifbA9 GLY 86 HA3 0.02 -0.02 0.34 -0.51 4.01 3.85 3ifbA9 ASN 87 H 0.03 0.05 0.08 -0.55 8.53 8.14 3ifbA9 ASN 87 HA 0.05 0.17 0.73 -0.75 4.76 4.95 3ifbA9 ASN 87 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.84 3ifbA9 ASN 87 HB3 0.04 -0.04 0.15 -0.04 2.79 2.90 3ifbA9 ASN 87 HD21 0.07 0.05 0.10 -0.04 7.03 7.20 3ifbA9 ASN 87 HD22 0.10 -0.00 0.05 -0.04 7.74 7.85 3ifbA9 LYS 88 H 0.04 0.78 0.19 -0.55 8.42 8.88 3ifbA9 LYS 88 HA 0.07 0.05 0.46 -0.75 4.32 4.15 3ifbA9 LYS 88 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 3ifbA9 LYS 88 HB3 0.04 0.09 -0.07 -0.04 1.79 1.81 3ifbA9 LYS 88 HG2 0.05 0.01 -0.50 -0.04 1.46 0.97 3ifbA9 LYS 88 HG3 0.04 0.01 -0.17 -0.04 1.46 1.30 3ifbA9 LYS 88 HD2 0.03 0.04 -0.28 -0.04 1.69 1.44 3ifbA9 LYS 88 HD3 0.03 -0.08 -0.24 -0.04 1.68 1.35 3ifbA9 LYS 88 HE2 0.02 0.01 -0.17 -0.04 2.99 2.81 3ifbA9 LYS 88 HE3 0.02 0.05 -0.12 -0.04 2.99 2.90 3ifbA9 LEU 89 H 0.04 0.68 0.40 -0.55 8.37 8.93 3ifbA9 LEU 89 HA 0.03 0.18 0.97 -0.75 4.35 4.78 3ifbA9 LEU 89 HB2 -0.03 -0.19 0.14 -0.04 1.64 1.52 3ifbA9 LEU 89 HB3 0.01 0.06 -0.10 -0.04 1.64 1.57 3ifbA9 LEU 89 HG -0.36 -0.03 -0.10 -0.04 1.64 1.10 3ifbA9 LEU 89 HD13 -1.25 -0.01 -0.16 -0.04 0.93 -0.53 3ifbA9 LEU 89 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.63 3ifbA9 ILE 90 H 0.13 0.65 0.31 -0.55 8.25 8.80 3ifbA9 ILE 90 HA 0.07 0.16 0.97 -0.75 4.18 4.62 3ifbA9 ILE 90 HB 0.02 -0.03 0.00 -0.04 1.89 1.84 3ifbA9 ILE 90 HG12 -0.12 0.07 -0.09 -0.04 1.49 1.30 3ifbA9 ILE 90 HG13 -0.04 0.01 0.06 -0.04 1.21 1.20 3ifbA9 ILE 90 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.78 3ifbA9 ILE 90 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.72 3ifbA9 GLY 91 H -0.35 0.68 0.38 -0.55 8.43 8.60 3ifbA9 GLY 91 HA2 -0.81 0.25 0.67 -0.51 4.01 3.61 3ifbA9 GLY 91 HA3 -2.60 -0.09 0.43 -0.51 4.01 1.24 3ifbA9 LYS 92 H -0.82 0.48 0.20 -0.55 8.42 7.72 3ifbA9 LYS 92 HA -0.33 0.15 1.13 -0.75 4.32 4.51 3ifbA9 LYS 92 HB2 -0.25 -0.00 -0.24 -0.04 1.87 1.34 3ifbA9 LYS 92 HB3 -0.23 -0.06 0.20 -0.04 1.79 1.66 3ifbA9 LYS 92 HG2 -0.14 0.00 0.08 -0.04 1.46 1.35 3ifbA9 LYS 92 HG3 -0.12 -0.04 0.01 -0.04 1.46 1.27 3ifbA9 LYS 92 HD2 -0.13 -0.09 -0.12 -0.04 1.69 1.31 3ifbA9 LYS 92 HD3 -0.13 0.37 0.01 -0.04 1.68 1.89 3ifbA9 LYS 92 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 3ifbA9 LYS 92 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.84 3ifbA9 PHE 93 H -0.26 0.07 0.12 -0.55 8.34 7.72 3ifbA9 PHE 93 HA -0.31 0.13 0.66 -0.75 4.62 4.35 3ifbA9 PHE 93 HB2 -0.29 -0.10 -0.07 -0.04 3.15 2.65 3ifbA9 PHE 93 HB3 -0.18 0.03 -0.10 -0.04 3.06 2.77 3ifbA9 PHE 93 HD2 -0.40 -0.02 -0.32 -0.04 7.28 6.50 3ifbA9 PHE 93 HE2 -0.31 0.05 -0.21 -0.04 7.38 6.87 3ifbA9 PHE 93 HZ 0.13 0.04 -0.21 -0.04 7.32 7.25 3ifbA9 LYS 94 H 0.05 0.43 0.31 -0.55 8.42 8.66 3ifbA9 LYS 94 HA -0.00 -0.01 0.77 -0.75 4.32 4.33 3ifbA9 LYS 94 HB2 -0.05 0.01 -0.00 -0.04 1.87 1.79 3ifbA9 LYS 94 HB3 -0.04 0.09 -0.00 -0.04 1.79 1.80 3ifbA9 LYS 94 HG2 -0.02 0.08 0.05 -0.04 1.46 1.52 3ifbA9 LYS 94 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 3ifbA9 LYS 94 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 3ifbA9 LYS 94 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 3ifbA9 LYS 94 HE2 -0.03 0.13 0.00 -0.04 2.99 3.06 3ifbA9 LYS 94 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.78 3ifbA9 ARG 95 H -0.00 0.72 0.33 -0.55 8.46 8.96 3ifbA9 ARG 95 HA -0.07 0.12 0.83 -0.75 4.34 4.46 3ifbA9 ARG 95 HB2 0.01 0.09 0.19 -0.04 1.90 2.15 3ifbA9 ARG 95 HB3 -0.01 -0.32 0.12 -0.04 1.80 1.55 3ifbA9 ARG 95 HG2 -0.03 -0.02 0.18 -0.04 1.67 1.77 3ifbA9 ARG 95 HG3 -0.04 -0.07 0.25 -0.04 1.67 1.77 3ifbA9 ARG 95 HD2 -0.09 0.19 0.25 -0.04 3.22 3.53 3ifbA9 ARG 95 HD3 -0.07 -0.03 0.06 -0.04 3.22 3.14 3ifbA9 THR 96 H -0.04 0.16 0.11 -0.55 8.28 7.96 3ifbA9 THR 96 HA -0.03 0.24 0.68 -0.75 4.39 4.53 3ifbA9 THR 96 HB -0.04 0.06 -0.09 -0.04 4.32 4.20 3ifbA9 THR 96 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 3ifbA9 ASP 97 H -0.02 -0.13 -0.07 -0.55 8.40 7.63 3ifbA9 ASP 97 HA -0.01 0.26 0.79 -0.75 4.63 4.92 3ifbA9 ASP 97 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.65 3ifbA9 ASP 97 HB3 -0.02 -0.10 0.17 -0.04 2.70 2.71 3ifbA9 ASN 98 H -0.01 0.05 0.16 -0.55 8.53 8.18 3ifbA9 ASN 98 HA -0.00 0.12 0.47 -0.75 4.76 4.60 3ifbA9 ASN 98 HB2 0.01 -0.12 0.21 -0.04 2.88 2.94 3ifbA9 ASN 98 HB3 0.02 -0.01 -0.03 -0.04 2.79 2.72 3ifbA9 ASN 98 HD21 -0.01 -0.07 0.13 -0.04 7.03 7.04 3ifbA9 ASN 98 HD22 0.01 0.10 0.07 -0.04 7.74 7.88 3ifbA9 GLY 99 H -0.01 -0.08 -0.18 -0.55 8.43 7.61 3ifbA9 GLY 99 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 3ifbA9 GLY 99 HA3 -0.01 0.21 0.76 -0.51 4.01 4.46 3ifbA9 ASN 100 H 0.01 -0.10 0.13 -0.55 8.53 8.02 3ifbA9 ASN 100 HA -0.02 0.20 0.76 -0.75 4.76 4.95 3ifbA9 ASN 100 HB2 -0.01 -0.01 0.17 -0.04 2.88 2.99 3ifbA9 ASN 100 HB3 -0.03 0.10 0.03 -0.04 2.79 2.86 3ifbA9 ASN 100 HD21 0.16 0.00 -0.08 -0.04 7.03 7.07 3ifbA9 ASN 100 HD22 0.12 0.04 0.03 -0.04 7.74 7.89 3ifbA9 GLU 101 H -0.04 0.17 0.26 -0.55 8.60 8.44 3ifbA9 GLU 101 HA -0.00 0.21 0.42 -0.75 4.29 4.16 3ifbA9 GLU 101 HB2 -0.04 0.06 -0.01 -0.04 2.09 2.06 3ifbA9 GLU 101 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.96 3ifbA9 GLU 101 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.18 3ifbA9 GLU 101 HG3 -0.04 0.09 0.07 -0.04 2.34 2.41 3ifbA9 LEU 102 H -0.00 0.77 0.34 -0.55 8.37 8.93 3ifbA9 LEU 102 HA 0.07 0.19 0.63 -0.75 4.35 4.48 3ifbA9 LEU 102 HB2 0.20 0.08 -0.20 -0.04 1.64 1.68 3ifbA9 LEU 102 HB3 0.10 -0.09 -0.14 -0.04 1.64 1.48 3ifbA9 LEU 102 HG 0.22 0.05 -0.25 -0.04 1.64 1.61 3ifbA9 LEU 102 HD13 0.39 -0.00 -0.14 -0.04 0.93 1.13 3ifbA9 LEU 102 HD23 -0.16 -0.05 -0.39 -0.04 0.89 0.26 3ifbA9 ASN 103 H 0.01 0.33 0.21 -0.55 8.53 8.53 3ifbA9 ASN 103 HA -0.20 0.21 1.12 -0.75 4.76 5.13 3ifbA9 ASN 103 HB2 -0.04 -0.04 0.24 -0.04 2.88 2.99 3ifbA9 ASN 103 HB3 -0.09 0.11 0.13 -0.04 2.79 2.90 3ifbA9 ASN 103 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.88 3ifbA9 ASN 103 HD22 -0.09 0.05 0.03 -0.04 7.74 7.69 3ifbA9 THR 104 H -0.52 0.04 -0.05 -0.55 8.28 7.20 3ifbA9 THR 104 HA -0.36 0.07 0.71 -0.75 4.39 4.05 3ifbA9 THR 104 HB -0.41 0.05 -0.11 -0.04 4.32 3.80 3ifbA9 THR 104 HG23 -1.28 -0.02 -0.13 -0.04 1.22 -0.25 3ifbA9 VAL 105 H 0.23 0.26 0.31 -0.55 8.24 8.48 3ifbA9 VAL 105 HA 0.36 0.11 0.59 -0.75 4.13 4.44 3ifbA9 VAL 105 HB 0.08 0.03 0.08 -0.04 2.12 2.28 3ifbA9 VAL 105 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.88 3ifbA9 VAL 105 HG23 0.03 0.08 0.10 -0.04 0.95 1.12 3ifbA9 ARG 106 H 0.20 0.49 0.27 -0.55 8.46 8.87 3ifbA9 ARG 106 HA 0.04 0.14 0.31 -0.75 4.34 4.08 3ifbA9 ARG 106 HB2 -0.12 0.05 0.12 -0.04 1.90 1.91 3ifbA9 ARG 106 HB3 0.08 0.12 0.32 -0.04 1.80 2.28 3ifbA9 ARG 106 HG2 0.03 -0.01 -0.28 -0.04 1.67 1.37 3ifbA9 ARG 106 HG3 -0.50 -0.04 -0.17 -0.04 1.67 0.92 3ifbA9 ARG 106 HD2 -0.23 0.01 -0.16 -0.04 3.22 2.79 3ifbA9 ARG 106 HD3 -0.34 -0.01 -0.17 -0.04 3.22 2.66 3ifbA9 GLU 107 H -0.09 0.48 0.10 -0.55 8.60 8.54 3ifbA9 GLU 107 HA 0.07 0.03 0.72 -0.75 4.29 4.35 3ifbA9 GLU 107 HB2 0.04 -0.03 -0.00 -0.04 2.09 2.06 3ifbA9 GLU 107 HB3 0.01 -0.09 -0.10 -0.04 1.99 1.76 3ifbA9 GLU 107 HG2 0.04 0.08 0.10 -0.04 2.34 2.51 3ifbA9 GLU 107 HG3 0.01 0.01 -0.34 -0.04 2.34 1.97 3ifbA9 ILE 108 H 0.10 0.10 0.17 -0.55 8.25 8.06 3ifbA9 ILE 108 HA -0.28 -0.05 0.85 -0.75 4.18 3.95 3ifbA9 ILE 108 HB -0.41 0.07 -0.12 -0.04 1.89 1.39 3ifbA9 ILE 108 HG12 -0.74 -0.03 0.02 -0.04 1.49 0.70 3ifbA9 ILE 108 HG13 -0.26 -0.02 -0.47 -0.04 1.21 0.42 3ifbA9 ILE 108 HG23 -0.21 -0.03 -0.02 -0.04 0.93 0.62 3ifbA9 ILE 108 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.71 3ifbA9 ILE 109 H -0.17 0.74 0.52 -0.55 8.25 8.79 3ifbA9 ILE 109 HA -0.07 0.19 0.57 -0.75 4.18 4.12 3ifbA9 ILE 109 HB -0.05 -0.01 0.08 -0.04 1.89 1.87 3ifbA9 ILE 109 HG12 -0.02 -0.04 0.21 -0.04 1.49 1.59 3ifbA9 ILE 109 HG13 -0.02 0.17 -0.05 -0.04 1.21 1.27 3ifbA9 ILE 109 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.74 3ifbA9 ILE 109 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 3ifbA9 GLY 110 H -0.03 0.18 0.11 -0.55 8.43 8.15 3ifbA9 GLY 110 HA2 -0.01 0.06 0.41 -0.51 4.01 3.97 3ifbA9 GLY 110 HA3 0.00 0.02 0.40 -0.51 4.01 3.92 3ifbA9 ASP 111 H 0.05 0.27 0.36 -0.55 8.40 8.53 3ifbA9 ASP 111 HA 0.23 0.12 0.48 -0.75 4.63 4.70 3ifbA9 ASP 111 HB2 0.08 -0.04 0.11 -0.04 2.71 2.83 3ifbA9 ASP 111 HB3 0.10 -0.05 0.21 -0.04 2.70 2.92 3ifbA9 GLU 112 H 0.01 0.55 0.19 -0.55 8.60 8.80 3ifbA9 GLU 112 HA 0.12 0.12 0.93 -0.75 4.29 4.72 3ifbA9 GLU 112 HB2 0.07 0.05 -0.03 -0.04 2.09 2.14 3ifbA9 GLU 112 HB3 -0.02 0.07 0.10 -0.04 1.99 2.10 3ifbA9 GLU 112 HG2 -0.11 -0.10 -0.47 -0.04 2.34 1.62 3ifbA9 GLU 112 HG3 -0.01 0.18 -0.02 -0.04 2.34 2.44 3ifbA9 LEU 113 H -0.67 0.72 0.27 -0.55 8.37 8.14 3ifbA9 LEU 113 HA -0.76 0.06 0.70 -0.75 4.35 3.61 3ifbA9 LEU 113 HB2 -2.75 0.02 -0.07 -0.04 1.64 -1.21 3ifbA9 LEU 113 HB3 -1.31 -0.07 0.03 -0.04 1.64 0.24 3ifbA9 LEU 113 HG -0.50 0.01 -0.15 -0.04 1.64 0.97 3ifbA9 LEU 113 HD13 -0.49 -0.01 -0.13 -0.04 0.93 0.26 3ifbA9 LEU 113 HD23 -0.74 -0.01 -0.28 -0.04 0.89 -0.18 3ifbA9 VAL 114 H -0.20 0.36 0.22 -0.55 8.24 8.07 3ifbA9 VAL 114 HA -0.03 0.08 0.78 -0.75 4.13 4.22 3ifbA9 VAL 114 HB -0.06 0.00 0.14 -0.04 2.12 2.16 3ifbA9 VAL 114 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.79 3ifbA9 VAL 114 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 3ifbA9 GLN 115 H 0.04 0.64 0.41 -0.55 8.47 9.01 3ifbA9 GLN 115 HA 0.08 0.25 0.73 -0.75 4.36 4.67 3ifbA9 GLN 115 HB2 0.14 0.02 -0.24 -0.04 2.15 2.02 3ifbA9 GLN 115 HB3 0.14 -0.13 0.06 -0.04 2.02 2.05 3ifbA9 GLN 115 HG2 -0.03 -0.10 -0.11 -0.04 2.40 2.13 3ifbA9 GLN 115 HG3 0.29 0.21 0.11 -0.04 2.39 2.96 3ifbA9 GLN 115 HE21 -0.11 0.07 -0.10 -0.04 6.97 6.79 3ifbA9 GLN 115 HE22 -0.25 -0.04 -0.17 -0.04 7.69 7.19 3ifbA9 THR 116 H 0.20 0.54 0.23 -0.55 8.28 8.70 3ifbA9 THR 116 HA 0.01 0.16 0.95 -0.75 4.39 4.75 3ifbA9 THR 116 HB 0.02 0.05 0.07 -0.04 4.32 4.42 3ifbA9 THR 116 HG23 0.04 0.01 -0.26 -0.04 1.22 0.97 3ifbA9 TYR 117 H 0.01 0.40 0.19 -0.55 8.29 8.34 3ifbA9 TYR 117 HA -0.01 0.27 0.93 -0.75 4.56 5.00 3ifbA9 TYR 117 HB2 -0.48 -0.05 0.05 -0.04 3.06 2.54 3ifbA9 TYR 117 HB3 0.02 -0.02 -0.08 -0.04 2.98 2.86 3ifbA9 TYR 117 HD2 0.03 -0.03 -0.32 -0.04 7.15 6.79 3ifbA9 TYR 117 HE2 0.15 0.04 -0.12 -0.04 6.85 6.88 3ifbA9 VAL 118 H 0.10 0.22 0.10 -0.55 8.24 8.11 3ifbA9 VAL 118 HA 0.20 0.33 0.86 -0.75 4.13 4.76 3ifbA9 VAL 118 HB 0.04 0.01 0.16 -0.04 2.12 2.29 3ifbA9 VAL 118 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 3ifbA9 VAL 118 HG23 0.05 0.01 -0.25 -0.04 0.95 0.72 3ifbA9 TYR 119 H 0.47 0.64 0.20 -0.55 8.29 9.05 3ifbA9 TYR 119 HA 0.08 0.13 0.72 -0.75 4.56 4.73 3ifbA9 TYR 119 HB2 -0.14 -0.02 0.07 -0.04 3.06 2.93 3ifbA9 TYR 119 HB3 -0.12 -0.00 0.24 -0.04 2.98 3.06 3ifbA9 TYR 119 HD2 -0.12 -0.01 -0.02 -0.04 7.15 6.97 3ifbA9 TYR 119 HE2 -0.08 -0.00 -0.11 -0.04 6.85 6.61 3ifbA9 GLU 120 H -0.16 0.39 0.24 -0.55 8.60 8.52 3ifbA9 GLU 120 HA -0.23 0.02 0.36 -0.75 4.29 3.68 3ifbA9 GLU 120 HB2 -1.33 0.08 -0.32 -0.04 2.09 0.49 3ifbA9 GLU 120 HB3 -0.43 0.02 0.16 -0.04 1.99 1.69 3ifbA9 GLU 120 HG2 -0.54 0.16 0.16 -0.04 2.34 2.08 3ifbA9 GLU 120 HG3 -0.63 0.02 0.02 -0.04 2.34 1.71 3ifbA9 GLY 121 H -0.05 -0.06 -1.05 -0.55 8.43 6.72 3ifbA9 GLY 121 HA2 -0.04 0.06 0.63 -0.51 4.01 4.15 3ifbA9 GLY 121 HA3 -0.07 0.07 -0.09 -0.51 4.01 3.42 3ifbA9 VAL 122 H 0.07 0.53 0.12 -0.55 8.24 8.41 3ifbA9 VAL 122 HA 0.10 0.14 0.38 -0.75 4.13 3.99 3ifbA9 VAL 122 HB 0.22 0.03 0.14 -0.04 2.12 2.46 3ifbA9 VAL 122 HG13 0.21 -0.01 -0.20 -0.04 0.97 0.93 3ifbA9 VAL 122 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 3ifbA9 GLU 123 H 0.10 0.15 0.20 -0.55 8.60 8.51 3ifbA9 GLU 123 HA 0.12 0.26 0.87 -0.75 4.29 4.78 3ifbA9 GLU 123 HB2 0.05 -0.00 0.06 -0.04 2.09 2.15 3ifbA9 GLU 123 HB3 0.04 -0.07 0.18 -0.04 1.99 2.10 3ifbA9 GLU 123 HG2 0.00 -0.01 -0.38 -0.04 2.34 1.90 3ifbA9 GLU 123 HG3 0.03 0.09 -0.02 -0.04 2.34 2.40 3ifbA9 ALA 124 H -0.03 0.50 0.39 -0.55 8.40 8.71 3ifbA9 ALA 124 HA -0.10 0.24 0.88 -0.75 4.34 4.61 3ifbA9 ALA 124 HB3 -0.75 -0.05 0.06 -0.04 1.41 0.63 3ifbA9 LYS 125 H -0.24 0.34 0.16 -0.55 8.42 8.12 3ifbA9 LYS 125 HA -0.14 0.13 0.68 -0.75 4.32 4.23 3ifbA9 LYS 125 HB2 -0.07 -0.05 -0.15 -0.04 1.87 1.57 3ifbA9 LYS 125 HB3 -0.08 -0.04 0.00 -0.04 1.79 1.64 3ifbA9 LYS 125 HG2 -0.03 0.25 0.25 -0.04 1.46 1.89 3ifbA9 LYS 125 HG3 -0.03 0.04 0.15 -0.04 1.46 1.58 3ifbA9 LYS 125 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 3ifbA9 LYS 125 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 3ifbA9 LYS 125 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.80 3ifbA9 LYS 125 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 3ifbA9 ARG 126 H -0.14 0.43 0.21 -0.55 8.46 8.41 3ifbA9 ARG 126 HA -0.30 0.19 1.10 -0.75 4.34 4.58 3ifbA9 ARG 126 HB2 -0.17 -0.05 0.01 -0.04 1.90 1.64 3ifbA9 ARG 126 HB3 -0.64 0.04 -0.07 -0.04 1.80 1.09 3ifbA9 ARG 126 HG2 -0.44 0.01 -0.07 -0.04 1.67 1.13 3ifbA9 ARG 126 HG3 -0.50 0.11 0.08 -0.04 1.67 1.32 3ifbA9 ARG 126 HD2 -1.63 0.00 -0.08 -0.04 3.22 1.47 3ifbA9 ARG 126 HD3 -0.67 0.01 -0.24 -0.04 3.22 2.27 3ifbA9 ILE 127 H -0.28 0.60 0.33 -0.55 8.25 8.35 3ifbA9 ILE 127 HA 0.03 0.21 1.00 -0.75 4.18 4.67 3ifbA9 ILE 127 HB -0.06 -0.04 0.06 -0.04 1.89 1.80 3ifbA9 ILE 127 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.30 3ifbA9 ILE 127 HG13 -0.05 0.13 -0.40 -0.04 1.21 0.85 3ifbA9 ILE 127 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.80 3ifbA9 ILE 127 HD13 -0.09 -0.00 -0.26 -0.04 0.88 0.49 3ifbA9 PHE 128 H 0.12 0.39 0.18 -0.55 8.34 8.48 3ifbA9 PHE 128 HA 0.06 0.17 0.58 -0.75 4.62 4.67 3ifbA9 PHE 128 HB2 -0.27 0.18 0.19 -0.04 3.15 3.21 3ifbA9 PHE 128 HB3 0.08 -0.09 -0.16 -0.04 3.06 2.85 3ifbA9 PHE 128 HD2 0.00 0.06 -0.37 -0.04 7.28 6.93 3ifbA9 PHE 128 HE2 -0.02 -0.02 -0.35 -0.04 7.38 6.95 3ifbA9 PHE 128 HZ -0.00 0.01 -0.20 -0.04 7.32 7.09 3ifbA9 LYS 129 H 0.31 0.71 0.40 -0.55 8.42 9.29 3ifbA9 LYS 129 HA 0.52 0.18 1.05 -0.75 4.32 5.31 3ifbA9 LYS 129 HB2 0.15 0.14 -0.09 -0.04 1.87 2.03 3ifbA9 LYS 129 HB3 0.18 0.04 0.15 -0.04 1.79 2.12 3ifbA9 LYS 129 HG2 0.08 0.04 0.01 -0.04 1.46 1.55 3ifbA9 LYS 129 HG3 0.13 0.06 0.06 -0.04 1.46 1.66 3ifbA9 LYS 129 HD2 0.10 0.03 -0.48 -0.04 1.69 1.30 3ifbA9 LYS 129 HD3 0.10 -0.07 -0.18 -0.04 1.68 1.49 3ifbA9 LYS 129 HE2 0.02 -0.06 -0.15 -0.04 2.99 2.76 3ifbA9 LYS 129 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 3ifbA9 LYS 130 H 0.24 0.29 0.16 -0.55 8.42 8.56 3ifbA9 LYS 130 HA -0.34 -0.07 0.40 -0.75 4.32 3.56 3ifbA9 LYS 130 HB2 -0.03 0.03 0.21 -0.04 1.87 2.04 3ifbA9 LYS 130 HB3 -0.10 0.02 0.09 -0.04 1.79 1.75 3ifbA9 LYS 130 HG2 -0.17 0.03 0.06 -0.04 1.46 1.34 3ifbA9 LYS 130 HG3 -0.37 -0.05 0.05 -0.04 1.46 1.05 3ifbA9 LYS 130 HD2 -1.15 -0.10 -0.02 -0.04 1.69 0.39 3ifbA9 LYS 130 HD3 -0.07 0.12 0.09 -0.04 1.68 1.78 3ifbA9 LYS 130 HE2 -0.14 0.01 -0.05 -0.04 2.99 2.76 3ifbA9 LYS 130 HE3 -0.14 0.01 0.02 -0.04 2.99 2.85 3ifbA9 ASP 131 H 0.05 0.07 0.36 -0.55 8.40 8.34 3ifbA9 ASP 131 HA 0.04 0.13 0.20 -0.75 4.63 4.24 3ifbA9 ASP 131 HB2 -0.04 0.01 0.00 -0.04 2.71 2.64 3ifbA9 ASP 131 HB3 -0.12 -0.10 -0.10 -0.04 2.70 2.34