============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 2 0.900 46.800 5.238 51.630 -99.200 -91.000 PHE 11 1.000 38.624 9.839 41.478 -99.200 -91.000 TYR 23 0.840 25.260 21.698 28.028 -99.200 -91.000 TRP 25 1.040 22.963 14.752 23.076 -99.200 -91.000 TRP6 25 1.020 22.061 14.735 20.902 -99.200 -91.000 TYR 66 0.840 30.733 -4.218 31.887 -99.200 -91.000 PHE 105 1.000 31.025 2.926 47.017 -99.200 -91.000 TYR 112 0.840 11.070 -1.532 46.564 -99.200 -91.000 HIS 158 0.900 4.949 11.599 47.135 -99.200 -91.000 PHE 173 1.000 9.564 21.774 51.488 -99.200 -91.000 TYR 197 0.840 10.876 7.013 56.674 -99.200 -91.000 PHE 246 1.000 29.605 10.043 47.265 -99.200 -91.000 HIS 288 0.900 34.730 22.522 30.913 -99.200 -91.000 TYR 289 0.840 38.719 28.150 27.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ni9A1 GLY -1 HA2 0.05 -0.07 0.20 -0.51 4.01 3.68 1ni9A1 GLY -1 HA3 0.12 -0.07 0.23 -0.51 4.01 3.77 1ni9A1 HIS 0 H -0.29 0.23 0.17 -0.55 8.41 7.97 1ni9A1 HIS 0 HA -0.00 0.04 0.32 -0.75 4.63 4.24 1ni9A1 HIS 0 HB2 0.00 0.03 0.09 -0.04 3.26 3.34 1ni9A1 HIS 0 HB3 -0.00 0.05 0.10 -0.04 3.20 3.31 1ni9A1 HIS 0 HD2 0.01 0.09 -0.13 -0.04 6.97 6.89 1ni9A1 HIS 0 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1ni9A1 MET 1 H 0.05 0.09 0.08 -0.55 8.47 8.14 1ni9A1 MET 1 HA -0.05 0.10 0.80 -0.75 4.52 4.61 1ni9A1 MET 1 HB2 0.07 0.06 -0.05 -0.04 2.15 2.20 1ni9A1 MET 1 HB3 0.05 0.05 -0.06 -0.04 2.03 2.02 1ni9A1 MET 1 HG2 0.03 -0.03 -0.19 -0.04 2.63 2.41 1ni9A1 MET 1 HG3 0.06 -0.04 -0.02 -0.04 2.56 2.51 1ni9A1 MET 1 HE3 0.07 0.02 -0.22 -0.04 2.10 1.93 1ni9A1 ARG 2 H -0.08 0.11 0.17 -0.55 8.46 8.11 1ni9A1 ARG 2 HA -0.04 0.14 0.57 -0.75 4.34 4.25 1ni9A1 ARG 2 HB2 -0.04 -0.10 0.06 -0.04 1.90 1.78 1ni9A1 ARG 2 HB3 -0.10 0.13 0.13 -0.04 1.80 1.92 1ni9A1 ARG 2 HG2 -0.06 0.06 0.10 -0.04 1.67 1.73 1ni9A1 ARG 2 HG3 -0.05 -0.22 -0.18 -0.04 1.67 1.17 1ni9A1 ARG 2 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.02 1ni9A1 ARG 2 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1ni9A1 ARG 3 H 0.02 0.19 0.15 -0.55 8.46 8.28 1ni9A1 ARG 3 HA 0.04 0.14 0.31 -0.75 4.34 4.08 1ni9A1 ARG 3 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 1ni9A1 ARG 3 HB3 0.04 0.05 0.11 -0.04 1.80 1.97 1ni9A1 ARG 3 HG2 0.02 -0.03 0.07 -0.04 1.67 1.68 1ni9A1 ARG 3 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 1ni9A1 ARG 3 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1ni9A1 ARG 3 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1ni9A1 GLU 4 H -0.02 0.10 -0.18 -0.55 8.60 7.95 1ni9A1 GLU 4 HA -0.03 0.10 0.30 -0.75 4.29 3.91 1ni9A1 GLU 4 HB2 -0.04 -0.01 -0.01 -0.04 2.09 1.98 1ni9A1 GLU 4 HB3 -0.05 0.05 0.02 -0.04 1.99 1.98 1ni9A1 GLU 4 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1ni9A1 GLU 4 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 1ni9A1 LEU 5 H -0.07 0.25 -0.64 -0.55 8.37 7.36 1ni9A1 LEU 5 HA -0.28 0.08 0.46 -0.75 4.35 3.85 1ni9A1 LEU 5 HB2 -0.09 0.24 0.01 -0.04 1.64 1.75 1ni9A1 LEU 5 HB3 -0.45 0.01 -0.05 -0.04 1.64 1.11 1ni9A1 LEU 5 HG -0.40 0.00 -0.06 -0.04 1.64 1.15 1ni9A1 LEU 5 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 1ni9A1 LEU 5 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 1ni9A1 ALA 6 H -0.07 0.36 -0.43 -0.55 8.40 7.71 1ni9A1 ALA 6 HA 0.07 0.06 0.13 -0.75 4.34 3.85 1ni9A1 ALA 6 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1ni9A1 ILE 7 H -0.05 0.22 -0.06 -0.55 8.25 7.81 1ni9A1 ILE 7 HA 0.00 0.07 0.48 -0.75 4.18 3.97 1ni9A1 ILE 7 HB -0.04 0.05 0.05 -0.04 1.89 1.90 1ni9A1 ILE 7 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1ni9A1 ILE 7 HG13 -0.01 0.04 0.00 -0.04 1.21 1.20 1ni9A1 ILE 7 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.70 1ni9A1 ILE 7 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1ni9A1 GLU 8 H -0.19 0.16 -0.46 -0.55 8.60 7.57 1ni9A1 GLU 8 HA -0.08 0.07 0.37 -0.75 4.29 3.90 1ni9A1 GLU 8 HB2 -0.57 0.18 0.01 -0.04 2.09 1.67 1ni9A1 GLU 8 HB3 -0.20 0.02 -0.05 -0.04 1.99 1.72 1ni9A1 GLU 8 HG2 -0.15 -0.07 -0.02 -0.04 2.34 2.06 1ni9A1 GLU 8 HG3 -0.22 -0.02 -0.00 -0.04 2.34 2.05 1ni9A1 PHE 9 H -0.31 0.42 -0.19 -0.55 8.34 7.72 1ni9A1 PHE 9 HA -0.01 0.04 0.56 -0.75 4.62 4.46 1ni9A1 PHE 9 HB2 0.00 0.15 0.04 -0.04 3.15 3.29 1ni9A1 PHE 9 HB3 -0.01 -0.04 -0.08 -0.04 3.06 2.88 1ni9A1 PHE 9 HD2 -0.01 -0.01 -0.15 -0.04 7.28 7.07 1ni9A1 PHE 9 HE2 -0.01 -0.00 -0.15 -0.04 7.38 7.17 1ni9A1 PHE 9 HZ -0.02 -0.01 -0.14 -0.04 7.32 7.11 1ni9A1 SER 10 H 0.09 0.47 -0.17 -0.55 8.46 8.31 1ni9A1 SER 10 HA 0.08 -0.01 0.35 -0.75 4.49 4.16 1ni9A1 SER 10 HB2 0.05 -0.04 -0.02 -0.04 3.95 3.91 1ni9A1 SER 10 HB3 0.07 0.02 0.02 -0.04 3.93 4.00 1ni9A1 ARG 11 H 0.04 0.47 -0.26 -0.55 8.46 8.16 1ni9A1 ARG 11 HA 0.06 0.00 0.39 -0.75 4.34 4.04 1ni9A1 ARG 11 HB2 0.03 0.18 0.07 -0.04 1.90 2.13 1ni9A1 ARG 11 HB3 0.05 -0.03 -0.00 -0.04 1.80 1.77 1ni9A1 ARG 11 HG2 0.05 -0.05 -0.01 -0.04 1.67 1.61 1ni9A1 ARG 11 HG3 0.02 0.13 0.02 -0.04 1.67 1.79 1ni9A1 ARG 11 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1ni9A1 ARG 11 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 1ni9A1 VAL 12 H 0.09 0.34 -0.50 -0.55 8.24 7.63 1ni9A1 VAL 12 HA 0.05 0.04 0.29 -0.75 4.13 3.75 1ni9A1 VAL 12 HB 0.10 0.14 0.07 -0.04 2.12 2.38 1ni9A1 VAL 12 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 1ni9A1 VAL 12 HG23 0.13 0.04 -0.13 -0.04 0.95 0.94 1ni9A1 THR 13 H 0.06 0.41 -0.12 -0.55 8.28 8.07 1ni9A1 THR 13 HA 0.02 0.07 0.62 -0.75 4.39 4.34 1ni9A1 THR 13 HB 0.03 0.01 -0.06 -0.04 4.32 4.25 1ni9A1 THR 13 HG23 0.02 0.06 -0.24 -0.04 1.22 1.02 1ni9A1 GLU 14 H 0.04 0.55 -0.25 -0.55 8.60 8.40 1ni9A1 GLU 14 HA -0.02 0.01 0.36 -0.75 4.29 3.89 1ni9A1 GLU 14 HB2 0.05 0.09 0.07 -0.04 2.09 2.26 1ni9A1 GLU 14 HB3 -0.01 -0.04 -0.08 -0.04 1.99 1.82 1ni9A1 GLU 14 HG2 0.04 -0.07 -0.09 -0.04 2.34 2.18 1ni9A1 GLU 14 HG3 0.04 0.10 -0.05 -0.04 2.34 2.39 1ni9A1 SER 15 H 0.02 0.58 -0.21 -0.55 8.46 8.30 1ni9A1 SER 15 HA -0.03 0.01 0.44 -0.75 4.49 4.15 1ni9A1 SER 15 HB2 0.03 0.11 0.04 -0.04 3.95 4.09 1ni9A1 SER 15 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.82 1ni9A1 ALA 16 H 0.02 0.54 -0.17 -0.55 8.40 8.25 1ni9A1 ALA 16 HA 0.03 0.02 0.50 -0.75 4.34 4.13 1ni9A1 ALA 16 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 1ni9A1 ALA 17 H 0.01 0.61 -0.21 -0.55 8.40 8.27 1ni9A1 ALA 17 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1ni9A1 ALA 17 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1ni9A1 LEU 18 H -0.02 0.56 -0.13 -0.55 8.37 8.23 1ni9A1 LEU 18 HA 0.08 0.01 0.35 -0.75 4.35 4.03 1ni9A1 LEU 18 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 1ni9A1 LEU 18 HB3 0.04 -0.06 -0.10 -0.04 1.64 1.49 1ni9A1 LEU 18 HG -0.26 0.04 -0.01 -0.04 1.64 1.36 1ni9A1 LEU 18 HD13 -0.69 -0.01 -0.16 -0.04 0.93 0.03 1ni9A1 LEU 18 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.49 1ni9A1 ALA 19 H 0.08 0.67 -0.11 -0.55 8.40 8.49 1ni9A1 ALA 19 HA 0.14 0.01 0.61 -0.75 4.34 4.35 1ni9A1 ALA 19 HB3 0.09 -0.00 -0.03 -0.04 1.41 1.43 1ni9A1 GLY 20 H 0.14 0.56 -0.18 -0.55 8.43 8.41 1ni9A1 GLY 20 HA2 0.21 0.02 0.62 -0.51 4.01 4.36 1ni9A1 GLY 20 HA3 0.13 0.10 0.30 -0.51 4.01 4.03 1ni9A1 TYR 21 H 0.32 0.48 -0.09 -0.55 8.29 8.45 1ni9A1 TYR 21 HA 0.02 0.01 0.13 -0.75 4.56 3.97 1ni9A1 TYR 21 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 1ni9A1 TYR 21 HB3 -0.01 0.22 0.19 -0.04 2.98 3.34 1ni9A1 TYR 21 HD2 -0.03 0.09 0.06 -0.04 7.15 7.23 1ni9A1 TYR 21 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 1ni9A1 LYS 22 H -0.74 0.25 -0.15 -0.55 8.42 7.23 1ni9A1 LYS 22 HA -0.50 0.09 0.49 -0.75 4.32 3.65 1ni9A1 LYS 22 HB2 -0.81 0.04 0.04 -0.04 1.87 1.09 1ni9A1 LYS 22 HB3 -0.71 -0.01 -0.04 -0.04 1.79 0.99 1ni9A1 LYS 22 HG2 -0.61 0.00 0.00 -0.04 1.46 0.82 1ni9A1 LYS 22 HG3 -1.36 0.02 0.02 -0.04 1.46 0.10 1ni9A1 LYS 22 HD2 -0.45 0.01 -0.00 -0.04 1.69 1.22 1ni9A1 LYS 22 HD3 -0.35 -0.02 -0.01 -0.04 1.68 1.26 1ni9A1 LYS 22 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1ni9A1 LYS 22 HE3 -0.22 0.08 0.00 -0.04 2.99 2.81 1ni9A1 TRP 23 H -0.22 0.25 -0.18 -0.55 7.97 7.28 1ni9A1 TRP 23 HA -0.06 0.03 0.44 -0.75 4.62 4.27 1ni9A1 TRP 23 HB2 -0.04 0.12 0.04 -0.04 3.23 3.32 1ni9A1 TRP 23 HB3 -0.03 -0.05 0.02 -0.04 3.23 3.13 1ni9A1 TRP 23 HD1 -0.05 0.31 0.09 -0.04 7.22 7.54 1ni9A1 TRP 23 HE1 -0.04 0.04 0.02 -0.04 10.20 10.17 1ni9A1 TRP 23 HE3 -0.03 -0.05 0.05 -0.04 7.59 7.52 1ni9A1 TRP 23 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.38 1ni9A1 TRP 23 HZ3 -0.02 -0.00 0.00 -0.04 7.13 7.06 1ni9A1 TRP 23 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.12 1ni9A1 LEU 24 H 0.10 0.51 -0.22 -0.55 8.37 8.21 1ni9A1 LEU 24 HA 0.09 -0.02 0.29 -0.75 4.35 3.95 1ni9A1 LEU 24 HB2 0.10 0.02 -0.00 -0.04 1.64 1.71 1ni9A1 LEU 24 HB3 0.07 0.10 -0.01 -0.04 1.64 1.76 1ni9A1 LEU 24 HG 0.05 0.17 -0.05 -0.04 1.64 1.76 1ni9A1 LEU 24 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1ni9A1 LEU 24 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1ni9A1 GLY 25 H -0.04 0.44 -0.18 -0.55 8.43 8.10 1ni9A1 GLY 25 HA2 0.00 0.05 0.55 -0.51 4.01 4.10 1ni9A1 GLY 25 HA3 -0.05 0.02 0.34 -0.51 4.01 3.81 1ni9A1 ARG 26 H -0.05 0.43 -0.27 -0.55 8.46 8.01 1ni9A1 ARG 26 HA -0.03 0.11 0.66 -0.75 4.34 4.33 1ni9A1 ARG 26 HB2 0.05 0.01 0.15 -0.04 1.90 2.06 1ni9A1 ARG 26 HB3 0.02 -0.07 0.18 -0.04 1.80 1.89 1ni9A1 ARG 26 HG2 -0.12 -0.02 0.01 -0.04 1.67 1.50 1ni9A1 ARG 26 HG3 -0.21 0.22 0.03 -0.04 1.67 1.67 1ni9A1 ARG 26 HD2 -0.17 -0.05 0.00 -0.04 3.22 2.96 1ni9A1 ARG 26 HD3 -0.19 -0.03 -0.00 -0.04 3.22 2.96 1ni9A1 GLY 27 H 0.03 0.36 -0.80 -0.55 8.43 7.47 1ni9A1 GLY 27 HA2 0.03 0.12 0.30 -0.51 4.01 3.95 1ni9A1 GLY 27 HA3 0.03 0.03 0.53 -0.51 4.01 4.09 1ni9A1 ASP 28 H 0.12 0.34 -0.38 -0.55 8.40 7.93 1ni9A1 ASP 28 HA 0.07 0.07 0.59 -0.75 4.63 4.61 1ni9A1 ASP 28 HB2 0.33 0.08 0.22 -0.04 2.71 3.29 1ni9A1 ASP 28 HB3 0.10 -0.20 0.14 -0.04 2.70 2.70 1ni9A1 LYS 29 H 0.04 0.45 0.06 -0.55 8.42 8.41 1ni9A1 LYS 29 HA 0.05 0.11 0.30 -0.75 4.32 4.03 1ni9A1 LYS 29 HB2 0.03 0.14 0.10 -0.04 1.87 2.10 1ni9A1 LYS 29 HB3 0.01 -0.05 0.04 -0.04 1.79 1.76 1ni9A1 ASN 30 H -0.00 0.14 -0.06 -0.55 8.53 8.06 1ni9A1 ASN 30 HA -0.02 0.12 0.59 -0.75 4.76 4.69 1ni9A1 ASN 30 HB2 -0.03 -0.01 0.08 -0.04 2.88 2.87 1ni9A1 ASN 30 HB3 -0.05 0.04 0.01 -0.04 2.79 2.75 1ni9A1 ASN 30 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1ni9A1 ASN 30 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 1ni9A1 THR 31 H -0.05 0.10 -0.31 -0.55 8.28 7.46 1ni9A1 THR 31 HA -0.26 0.05 0.45 -0.75 4.39 3.88 1ni9A1 THR 31 HB -0.10 0.17 0.12 -0.04 4.32 4.47 1ni9A1 THR 31 HG23 -1.30 0.01 -0.00 -0.04 1.22 -0.12 1ni9A1 ALA 32 H 0.04 0.49 -0.22 -0.55 8.40 8.17 1ni9A1 ALA 32 HA 0.16 0.03 0.29 -0.75 4.34 4.07 1ni9A1 ALA 32 HB3 0.12 0.03 -0.01 -0.04 1.41 1.52 1ni9A1 ASP 33 H -0.01 0.41 -0.30 -0.55 8.40 7.96 1ni9A1 ASP 33 HA 0.01 0.03 0.32 -0.75 4.63 4.23 1ni9A1 ASP 33 HB2 -0.02 0.00 0.17 -0.04 2.71 2.82 1ni9A1 ASP 33 HB3 -0.01 0.00 0.04 -0.04 2.70 2.68 1ni9A1 GLY 34 H -0.06 0.53 -0.02 -0.55 8.43 8.33 1ni9A1 GLY 34 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.84 1ni9A1 GLY 34 HA3 -0.09 0.07 0.30 -0.51 4.01 3.77 1ni9A1 ALA 35 H -0.09 0.54 -0.35 -0.55 8.40 7.95 1ni9A1 ALA 35 HA -0.04 -0.02 0.37 -0.75 4.34 3.89 1ni9A1 ALA 35 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1ni9A1 ALA 36 H 0.02 0.67 -0.06 -0.55 8.40 8.49 1ni9A1 ALA 36 HA 0.04 0.06 0.37 -0.75 4.34 4.06 1ni9A1 ALA 36 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1ni9A1 VAL 37 H -0.00 0.71 -0.11 -0.55 8.24 8.29 1ni9A1 VAL 37 HA -0.01 -0.03 0.49 -0.75 4.13 3.83 1ni9A1 VAL 37 HB -0.02 0.16 0.13 -0.04 2.12 2.35 1ni9A1 VAL 37 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.61 1ni9A1 VAL 37 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 1ni9A1 ASN 38 H -0.01 0.64 -0.14 -0.55 8.53 8.47 1ni9A1 ASN 38 HA -0.01 -0.02 0.50 -0.75 4.76 4.48 1ni9A1 ASN 38 HB2 -0.02 0.07 0.13 -0.04 2.88 3.03 1ni9A1 ASN 38 HB3 -0.00 0.09 0.15 -0.04 2.79 2.99 1ni9A1 ASN 38 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 1ni9A1 ASN 38 HD22 0.01 0.05 -0.16 -0.04 7.74 7.59 1ni9A1 ALA 39 H 0.01 0.59 -0.12 -0.55 8.40 8.34 1ni9A1 ALA 39 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 1ni9A1 ALA 39 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 1ni9A1 MET 40 H 0.01 0.55 -0.21 -0.55 8.47 8.27 1ni9A1 MET 40 HA 0.01 0.03 0.50 -0.75 4.52 4.30 1ni9A1 MET 40 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 1ni9A1 MET 40 HB3 -0.01 0.10 0.17 -0.04 2.03 2.25 1ni9A1 MET 40 HG2 -0.03 -0.02 -0.21 -0.04 2.63 2.34 1ni9A1 MET 40 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.42 1ni9A1 MET 40 HE3 -0.01 0.02 -0.13 -0.04 2.10 1.95 1ni9A1 ARG 41 H -0.01 0.59 -0.18 -0.55 8.46 8.31 1ni9A1 ARG 41 HA -0.02 -0.03 0.41 -0.75 4.34 3.94 1ni9A1 ARG 41 HB2 -0.03 0.00 0.12 -0.04 1.90 1.96 1ni9A1 ARG 41 HB3 -0.01 0.00 0.21 -0.04 1.80 1.96 1ni9A1 ARG 41 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 1ni9A1 ARG 41 HG3 -0.04 0.00 0.04 -0.04 1.67 1.63 1ni9A1 ARG 41 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1ni9A1 ARG 41 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.10 1ni9A1 ILE 42 H 0.01 0.56 -0.12 -0.55 8.25 8.15 1ni9A1 ILE 42 HA 0.01 0.01 0.23 -0.75 4.18 3.68 1ni9A1 ILE 42 HB 0.02 0.09 0.15 -0.04 1.89 2.11 1ni9A1 ILE 42 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1ni9A1 ILE 42 HG13 0.01 0.04 0.06 -0.04 1.21 1.27 1ni9A1 ILE 42 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1ni9A1 ILE 42 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 1ni9A1 MET 43 H 0.02 0.52 -0.19 -0.55 8.47 8.28 1ni9A1 MET 43 HA 0.03 0.04 0.35 -0.75 4.52 4.18 1ni9A1 MET 43 HB2 0.03 0.10 0.09 -0.04 2.15 2.33 1ni9A1 MET 43 HB3 0.04 -0.07 -0.10 -0.04 2.03 1.87 1ni9A1 MET 43 HG2 0.03 0.17 0.05 -0.04 2.63 2.84 1ni9A1 MET 43 HG3 0.03 -0.02 -0.04 -0.04 2.56 2.50 1ni9A1 MET 43 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.03 1ni9A1 LEU 44 H 0.02 0.62 -0.11 -0.55 8.37 8.36 1ni9A1 LEU 44 HA 0.08 -0.00 0.53 -0.75 4.35 4.20 1ni9A1 LEU 44 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 1ni9A1 LEU 44 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 1ni9A1 LEU 44 HG 0.02 0.08 0.01 -0.04 1.64 1.71 1ni9A1 LEU 44 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1ni9A1 LEU 44 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1ni9A1 ASN 45 H 0.01 0.52 -0.27 -0.55 8.53 8.25 1ni9A1 ASN 45 HA 0.01 -0.17 0.44 -0.75 4.76 4.28 1ni9A1 ASN 45 HB2 0.01 0.18 0.11 -0.04 2.88 3.14 1ni9A1 ASN 45 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 1ni9A1 ASN 45 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.93 1ni9A1 ASN 45 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 1ni9A1 GLN 46 H 0.02 0.32 -0.43 -0.55 8.47 7.84 1ni9A1 GLN 46 HA 0.01 0.08 0.62 -0.75 4.36 4.31 1ni9A1 GLN 46 HB2 0.01 0.08 0.01 -0.04 2.15 2.21 1ni9A1 GLN 46 HB3 0.01 -0.09 0.11 -0.04 2.02 2.01 1ni9A1 GLN 46 HG2 0.02 0.17 0.08 -0.04 2.40 2.63 1ni9A1 GLN 46 HG3 0.02 -0.08 -0.01 -0.04 2.39 2.28 1ni9A1 GLN 46 HE21 0.01 -0.07 -0.10 -0.04 6.97 6.77 1ni9A1 GLN 46 HE22 0.01 0.47 0.02 -0.04 7.69 8.15 1ni9A1 VAL 47 H 0.02 0.43 -0.31 -0.55 8.24 7.84 1ni9A1 VAL 47 HA -0.02 0.06 0.65 -0.75 4.13 4.07 1ni9A1 VAL 47 HB 0.08 0.13 0.11 -0.04 2.12 2.39 1ni9A1 VAL 47 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.62 1ni9A1 VAL 47 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 1ni9A1 ASN 48 H -0.03 0.14 0.06 -0.55 8.53 8.15 1ni9A1 ASN 48 HA -0.00 0.08 0.70 -0.75 4.76 4.78 1ni9A1 ASN 48 HB2 -0.03 -0.04 0.15 -0.04 2.88 2.92 1ni9A1 ASN 48 HB3 -0.01 -0.04 -0.06 -0.04 2.79 2.64 1ni9A1 ASN 48 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1ni9A1 ASN 48 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1ni9A1 ILE 49 H 0.02 0.43 0.06 -0.55 8.25 8.21 1ni9A1 ILE 49 HA 0.02 0.12 0.48 -0.75 4.18 4.05 1ni9A1 ILE 49 HB 0.07 0.05 -0.14 -0.04 1.89 1.82 1ni9A1 ILE 49 HG12 0.10 -0.07 -0.21 -0.04 1.49 1.26 1ni9A1 ILE 49 HG13 0.06 0.03 -0.10 -0.04 1.21 1.15 1ni9A1 ILE 49 HG23 0.13 -0.04 -0.20 -0.04 0.93 0.78 1ni9A1 ILE 49 HD13 0.17 -0.02 -0.18 -0.04 0.88 0.81 1ni9A1 ASP 50 H 0.02 0.73 -0.05 -0.55 8.40 8.55 1ni9A1 ASP 50 HA 0.01 0.10 0.85 -0.75 4.63 4.83 1ni9A1 ASP 50 HB2 0.01 0.23 -0.19 -0.04 2.71 2.72 1ni9A1 ASP 50 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 1ni9A1 GLY 51 H 0.01 0.68 0.14 -0.55 8.43 8.71 1ni9A1 GLY 51 HA2 0.00 0.18 0.59 -0.51 4.01 4.28 1ni9A1 GLY 51 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.56 1ni9A1 THR 52 H -0.01 0.46 0.36 -0.55 8.28 8.55 1ni9A1 THR 52 HA -0.03 0.40 1.02 -0.75 4.39 5.02 1ni9A1 THR 52 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 1ni9A1 THR 52 HG23 -0.01 0.03 -0.21 -0.04 1.22 1.00 1ni9A1 ILE 53 H -0.08 0.71 0.16 -0.55 8.25 8.48 1ni9A1 ILE 53 HA -0.08 0.10 0.71 -0.75 4.18 4.15 1ni9A1 ILE 53 HB -0.14 0.05 0.08 -0.04 1.89 1.83 1ni9A1 ILE 53 HG12 -0.13 0.16 -0.07 -0.04 1.49 1.42 1ni9A1 ILE 53 HG13 -0.18 -0.10 -0.09 -0.04 1.21 0.80 1ni9A1 ILE 53 HG23 -0.10 -0.01 -0.40 -0.04 0.93 0.38 1ni9A1 ILE 53 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.58 1ni9A1 VAL 54 H -0.06 0.57 0.44 -0.55 8.24 8.64 1ni9A1 VAL 54 HA -0.02 0.16 1.00 -0.75 4.13 4.51 1ni9A1 VAL 54 HB 0.03 0.03 0.06 -0.04 2.12 2.20 1ni9A1 VAL 54 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1ni9A1 VAL 54 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 1ni9A1 ILE 55 H -0.16 0.43 0.35 -0.55 8.25 8.32 1ni9A1 ILE 55 HA -0.10 0.15 0.73 -0.75 4.18 4.21 1ni9A1 ILE 55 HB -0.38 -0.08 0.15 -0.04 1.89 1.54 1ni9A1 ILE 55 HG12 -0.12 -0.02 0.07 -0.04 1.49 1.38 1ni9A1 ILE 55 HG13 -0.16 0.11 -0.38 -0.04 1.21 0.74 1ni9A1 ILE 55 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 1ni9A1 ILE 55 HD13 -0.36 0.03 -0.08 -0.04 0.88 0.42 1ni9A1 GLY 56 H -0.07 0.15 0.02 -0.55 8.43 7.99 1ni9A1 GLY 56 HA2 -0.08 0.27 0.82 -0.51 4.01 4.51 1ni9A1 GLY 56 HA3 -0.07 0.05 0.27 -0.51 4.01 3.76 1ni9A1 GLU 57 H -0.02 0.54 0.27 -0.55 8.60 8.84 1ni9A1 GLU 57 HA -0.02 0.06 0.43 -0.75 4.29 4.01 1ni9A1 GLU 57 HB2 0.00 0.31 0.05 -0.04 2.09 2.42 1ni9A1 GLU 57 HB3 0.00 -0.07 0.15 -0.04 1.99 2.02 1ni9A1 GLU 57 HG2 -0.03 -0.10 0.03 -0.04 2.34 2.20 1ni9A1 GLU 57 HG3 -0.02 0.08 0.10 -0.04 2.34 2.46 1ni9A1 GLY 58 H -0.00 -0.08 -0.06 -0.55 8.43 7.75 1ni9A1 GLY 58 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.77 1ni9A1 GLY 58 HA3 -0.00 0.23 0.76 -0.51 4.01 4.49 1ni9A1 GLU 59 H -0.00 0.09 0.03 -0.55 8.60 8.18 1ni9A1 ALA 63 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 1ni9A1 ALA 63 HB3 0.06 0.11 -0.24 -0.04 1.41 1.30 1ni9A1 PRO 64 HA -0.00 0.16 0.70 -0.51 4.44 4.79 1ni9A1 PRO 64 HB2 0.02 0.00 0.05 -0.04 2.28 2.30 1ni9A1 PRO 64 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1ni9A1 PRO 64 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1ni9A1 PRO 64 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1ni9A1 PRO 64 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1ni9A1 PRO 64 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 1ni9A1 MET 65 H 0.09 0.19 -0.28 -0.55 8.47 7.92 1ni9A1 MET 65 HA 0.11 0.11 0.72 -0.75 4.52 4.71 1ni9A1 MET 65 HB2 0.03 -0.03 -0.31 -0.04 2.15 1.80 1ni9A1 MET 65 HB3 0.01 0.01 -0.17 -0.04 2.03 1.83 1ni9A1 MET 65 HG2 -0.01 -0.06 -0.05 -0.04 2.63 2.47 1ni9A1 MET 65 HG3 0.03 0.08 -0.02 -0.04 2.56 2.61 1ni9A1 MET 65 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1ni9A1 LEU 66 H -0.11 0.17 0.08 -0.55 8.37 7.97 1ni9A1 LEU 66 HA -0.20 0.06 0.26 -0.75 4.35 3.71 1ni9A1 LEU 66 HB2 -0.05 0.12 0.29 -0.04 1.64 1.97 1ni9A1 LEU 66 HB3 -0.08 -0.05 0.15 -0.04 1.64 1.62 1ni9A1 LEU 66 HG -0.05 -0.00 -0.13 -0.04 1.64 1.42 1ni9A1 LEU 66 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1ni9A1 LEU 66 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.74 1ni9A1 TYR 67 H -0.48 0.08 -0.16 -0.55 8.29 7.17 1ni9A1 TYR 67 HA -0.03 0.18 0.56 -0.75 4.56 4.52 1ni9A1 TYR 67 HB2 -0.02 0.09 -0.09 -0.04 3.06 3.00 1ni9A1 TYR 67 HB3 -0.02 0.17 -0.23 -0.04 2.98 2.86 1ni9A1 TYR 67 HD2 -0.02 0.16 -0.51 -0.04 7.15 6.74 1ni9A1 TYR 67 HE2 -0.01 0.05 -0.14 -0.04 6.85 6.71 1ni9A1 ILE 68 H 0.11 0.31 -0.07 -0.55 8.25 8.06 1ni9A1 ILE 68 HA -0.00 0.08 0.22 -0.75 4.18 3.72 1ni9A1 ILE 68 HB 0.06 0.02 0.03 -0.04 1.89 1.96 1ni9A1 ILE 68 HG12 -0.01 -0.00 -0.22 -0.04 1.49 1.22 1ni9A1 ILE 68 HG13 0.02 -0.13 -0.15 -0.04 1.21 0.91 1ni9A1 ILE 68 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1ni9A1 ILE 68 HD13 -0.01 0.04 -0.03 -0.04 0.88 0.84 1ni9A1 GLY 69 H -0.01 0.89 0.36 -0.55 8.43 9.12 1ni9A1 GLY 69 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1ni9A1 GLY 69 HA3 0.08 0.09 0.64 -0.51 4.01 4.31 1ni9A1 GLU 70 H -0.23 0.50 -0.09 -0.55 8.60 8.24 1ni9A1 GLU 70 HA -0.21 0.04 0.37 -0.75 4.29 3.74 1ni9A1 GLU 70 HB2 -1.90 -0.01 0.05 -0.04 2.09 0.18 1ni9A1 GLU 70 HB3 -0.51 -0.08 0.08 -0.04 1.99 1.44 1ni9A1 GLU 70 HG2 -0.26 0.18 -0.14 -0.04 2.34 2.08 1ni9A1 GLU 70 HG3 -0.41 0.02 0.09 -0.04 2.34 2.00 1ni9A1 LYS 71 H -0.06 0.10 0.24 -0.55 8.42 8.15 1ni9A1 LYS 71 HA -0.04 0.34 1.02 -0.75 4.32 4.88 1ni9A1 LYS 71 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.83 1ni9A1 LYS 71 HB3 -0.01 0.06 0.03 -0.04 1.79 1.84 1ni9A1 LYS 71 HG2 0.01 -0.04 0.11 -0.04 1.46 1.51 1ni9A1 LYS 71 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1ni9A1 LYS 71 HD2 -0.01 0.08 -0.09 -0.04 1.69 1.63 1ni9A1 LYS 71 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1ni9A1 LYS 71 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1ni9A1 LYS 71 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1ni9A1 VAL 72 H -0.03 0.67 0.35 -0.55 8.24 8.68 1ni9A1 VAL 72 HA -0.03 0.19 0.90 -0.75 4.13 4.44 1ni9A1 VAL 72 HB -0.02 -0.05 -0.05 -0.04 2.12 1.95 1ni9A1 VAL 72 HG13 -0.08 -0.01 -0.35 -0.04 0.97 0.49 1ni9A1 VAL 72 HG23 -0.04 0.00 -0.27 -0.04 0.95 0.60 1ni9A1 GLY 73 H 0.00 0.05 -0.05 -0.55 8.43 7.89 1ni9A1 GLY 73 HA2 0.02 0.27 0.51 -0.51 4.01 4.30 1ni9A1 GLY 73 HA3 0.02 0.26 0.96 -0.51 4.01 4.74 1ni9A1 THR 74 H 0.01 0.51 0.30 -0.55 8.28 8.55 1ni9A1 THR 74 HA 0.00 0.10 0.46 -0.75 4.39 4.20 1ni9A1 THR 74 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 1ni9A1 THR 74 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 1ni9A1 GLY 75 H 0.01 0.35 -0.46 -0.55 8.43 7.79 1ni9A1 GLY 75 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1ni9A1 GLY 75 HA3 0.00 0.06 0.38 -0.51 4.01 3.94 1ni9A1 ARG 76 H 0.00 -0.04 -0.70 -0.55 8.46 7.17 1ni9A1 ARG 76 HA -0.00 0.15 0.58 -0.75 4.34 4.32 1ni9A1 ARG 76 HB2 -0.00 -0.05 -0.06 -0.04 1.90 1.75 1ni9A1 ARG 76 HB3 -0.01 -0.09 0.05 -0.04 1.80 1.72 1ni9A1 ARG 76 HG2 -0.00 0.02 -0.05 -0.04 1.67 1.60 1ni9A1 ARG 76 HG3 -0.00 0.14 -0.13 -0.04 1.67 1.63 1ni9A1 ARG 76 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1ni9A1 ARG 76 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1ni9A1 GLY 77 H -0.01 0.04 0.03 -0.55 8.43 7.95 1ni9A1 GLY 77 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1ni9A1 GLY 77 HA3 -0.01 0.18 0.19 -0.51 4.01 3.86 1ni9A1 ASP 78 H -0.02 0.06 0.14 -0.55 8.40 8.03 1ni9A1 ASP 78 HA -0.01 0.06 0.14 -0.75 4.63 4.07 1ni9A1 ASP 78 HB2 -0.00 -0.07 -0.12 -0.04 2.71 2.49 1ni9A1 ASP 78 HB3 -0.02 0.06 -0.25 -0.04 2.70 2.44 1ni9A1 ALA 79 H 0.00 0.13 0.11 -0.55 8.40 8.09 1ni9A1 ALA 79 HA 0.01 0.35 0.81 -0.75 4.34 4.75 1ni9A1 ALA 79 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 1ni9A1 VAL 80 H 0.01 0.63 0.28 -0.55 8.24 8.61 1ni9A1 VAL 80 HA 0.00 0.10 0.91 -0.75 4.13 4.39 1ni9A1 VAL 80 HB -0.01 0.09 0.06 -0.04 2.12 2.22 1ni9A1 VAL 80 HG13 0.04 -0.03 -0.39 -0.04 0.97 0.55 1ni9A1 VAL 80 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.71 1ni9A1 ASP 81 H -0.00 0.55 0.16 -0.55 8.40 8.56 1ni9A1 ASP 81 HA 0.04 0.29 1.07 -0.75 4.63 5.27 1ni9A1 ASP 81 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 1ni9A1 ASP 81 HB3 0.24 -0.00 -0.01 -0.04 2.70 2.88 1ni9A1 ILE 82 H 0.05 0.37 0.40 -0.55 8.25 8.52 1ni9A1 ILE 82 HA 0.01 0.34 1.06 -0.75 4.18 4.84 1ni9A1 ILE 82 HB -0.06 0.01 -0.11 -0.04 1.89 1.68 1ni9A1 ILE 82 HG12 -0.14 0.05 -0.24 -0.04 1.49 1.11 1ni9A1 ILE 82 HG13 -0.04 -0.08 -0.51 -0.04 1.21 0.54 1ni9A1 ILE 82 HG23 -0.13 -0.00 -0.25 -0.04 0.93 0.50 1ni9A1 ILE 82 HD13 -0.06 0.00 -0.26 -0.04 0.88 0.52 1ni9A1 ALA 83 H -0.17 0.77 0.43 -0.55 8.40 8.88 1ni9A1 ALA 83 HA -0.27 0.27 1.11 -0.75 4.34 4.70 1ni9A1 ALA 83 HB3 -0.66 -0.01 0.03 -0.04 1.41 0.74 1ni9A1 VAL 84 H -0.15 0.64 0.34 -0.55 8.24 8.53 1ni9A1 VAL 84 HA -0.11 0.23 1.21 -0.75 4.13 4.70 1ni9A1 VAL 84 HB -0.06 0.00 0.05 -0.04 2.12 2.06 1ni9A1 VAL 84 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 1ni9A1 VAL 84 HG23 -0.08 0.02 0.06 -0.04 0.95 0.91 1ni9A1 ASP 85 H -0.05 0.61 0.13 -0.55 8.40 8.54 1ni9A1 ASP 85 HA -0.03 0.16 0.55 -0.75 4.63 4.55 1ni9A1 ASP 85 HB2 -0.03 0.05 -0.21 -0.04 2.71 2.48 1ni9A1 ASP 85 HB3 0.00 -0.07 0.09 -0.04 2.70 2.68 1ni9A1 PRO 86 HA -0.00 0.03 0.25 -0.51 4.44 4.21 1ni9A1 PRO 86 HB2 -0.00 0.05 0.02 -0.04 2.28 2.30 1ni9A1 PRO 86 HB3 -0.00 0.06 -0.15 -0.04 2.02 1.89 1ni9A1 PRO 86 HG2 -0.02 0.09 0.03 -0.04 2.03 2.08 1ni9A1 PRO 86 HG3 -0.03 0.03 0.02 -0.04 2.03 2.00 1ni9A1 PRO 86 HD2 -0.02 0.14 0.07 -0.04 3.68 3.83 1ni9A1 PRO 86 HD3 -0.03 0.15 -0.21 -0.04 3.65 3.51 1ni9A1 ILE 87 H 0.00 0.12 -0.20 -0.55 8.25 7.63 1ni9A1 ILE 87 HA 0.02 0.29 0.71 -0.75 4.18 4.44 1ni9A1 ILE 87 HB 0.02 -0.06 0.10 -0.04 1.89 1.90 1ni9A1 ILE 87 HG12 0.04 0.21 -0.10 -0.04 1.49 1.60 1ni9A1 ILE 87 HG13 0.03 -0.13 -0.44 -0.04 1.21 0.63 1ni9A1 ILE 87 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.75 1ni9A1 ILE 87 HD13 0.05 0.01 -0.20 -0.04 0.88 0.69 1ni9A1 GLU 88 H 0.02 0.79 0.28 -0.55 8.60 9.14 1ni9A1 GLU 88 HA 0.01 0.08 0.86 -0.75 4.29 4.49 1ni9A1 GLU 88 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 1ni9A1 GLU 88 HB3 0.02 0.16 0.12 -0.04 1.99 2.24 1ni9A1 GLU 88 HG2 0.02 0.04 -0.13 -0.04 2.34 2.23 1ni9A1 GLU 88 HG3 0.02 0.07 -0.29 -0.04 2.34 2.09 1ni9A1 GLY 89 H 0.01 0.17 0.16 -0.55 8.43 8.23 1ni9A1 GLY 89 HA2 0.01 -0.20 0.31 -0.51 4.01 3.62 1ni9A1 GLY 89 HA3 0.02 0.46 0.88 -0.51 4.01 4.86 1ni9A1 THR 90 H 0.01 0.22 0.08 -0.55 8.28 8.04 1ni9A1 THR 90 HA 0.01 0.20 0.55 -0.75 4.39 4.40 1ni9A1 GLN 97 HA 0.02 -0.06 0.30 -0.75 4.36 3.86 1ni9A1 ALA 98 H 0.01 0.05 -0.23 -0.55 8.40 7.69 1ni9A1 ALA 98 HA 0.02 0.08 0.53 -0.75 4.34 4.22 1ni9A1 ALA 98 HB3 0.01 0.02 0.05 -0.04 1.41 1.46 1ni9A1 ASN 99 H 0.02 0.66 0.10 -0.55 8.53 8.76 1ni9A1 ASN 99 HA 0.02 -0.02 0.24 -0.75 4.76 4.24 1ni9A1 ASN 99 HB2 0.02 0.14 0.04 -0.04 2.88 3.03 1ni9A1 ASN 99 HB3 0.02 -0.17 0.14 -0.04 2.79 2.73 1ni9A1 ASN 99 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 1ni9A1 ASN 99 HD22 0.01 0.12 -0.40 -0.04 7.74 7.43 1ni9A1 ALA 100 H 0.02 0.05 -0.40 -0.55 8.40 7.53 1ni9A1 ALA 100 HA 0.02 0.39 0.92 -0.75 4.34 4.92 1ni9A1 ALA 100 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1ni9A1 LEU 101 H 0.03 0.66 0.39 -0.55 8.37 8.89 1ni9A1 LEU 101 HA 0.02 0.20 0.86 -0.75 4.35 4.68 1ni9A1 LEU 101 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.55 1ni9A1 LEU 101 HB3 0.03 0.00 -0.30 -0.04 1.64 1.33 1ni9A1 LEU 101 HG 0.03 0.01 -0.27 -0.04 1.64 1.36 1ni9A1 LEU 101 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 1ni9A1 LEU 101 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 1ni9A1 ALA 102 H 0.02 0.66 0.33 -0.55 8.40 8.86 1ni9A1 ALA 102 HA 0.02 0.29 0.82 -0.75 4.34 4.72 1ni9A1 ALA 102 HB3 0.02 -0.02 0.12 -0.04 1.41 1.50 1ni9A1 VAL 103 H 0.01 0.47 0.14 -0.55 8.24 8.31 1ni9A1 VAL 103 HA 0.05 0.33 1.02 -0.75 4.13 4.76 1ni9A1 VAL 103 HB 0.03 -0.01 0.05 -0.04 2.12 2.14 1ni9A1 VAL 103 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 1ni9A1 VAL 103 HG23 0.06 -0.02 -0.28 -0.04 0.95 0.67 1ni9A1 LEU 104 H -0.02 0.69 0.41 -0.55 8.37 8.90 1ni9A1 LEU 104 HA -0.15 0.21 0.88 -0.75 4.35 4.53 1ni9A1 LEU 104 HB2 -0.07 0.01 -0.12 -0.04 1.64 1.41 1ni9A1 LEU 104 HB3 -0.07 -0.03 0.06 -0.04 1.64 1.56 1ni9A1 LEU 104 HG -0.32 -0.01 -0.37 -0.04 1.64 0.89 1ni9A1 LEU 104 HD13 -0.18 0.03 -0.06 -0.04 0.93 0.67 1ni9A1 LEU 104 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.63 1ni9A1 ALA 105 H -0.30 0.68 0.39 -0.55 8.40 8.61 1ni9A1 ALA 105 HA -0.64 0.40 1.12 -0.75 4.34 4.46 1ni9A1 ALA 105 HB3 -1.01 -0.02 -0.02 -0.04 1.41 0.32 1ni9A1 VAL 106 H -0.30 0.66 0.38 -0.55 8.24 8.43 1ni9A1 VAL 106 HA -0.13 0.31 1.04 -0.75 4.13 4.60 1ni9A1 VAL 106 HB -0.64 -0.05 0.05 -0.04 2.12 1.43 1ni9A1 VAL 106 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 1ni9A1 VAL 106 HG23 -0.98 -0.00 -0.26 -0.04 0.95 -0.33 1ni9A1 GLY 107 H -0.07 0.62 0.37 -0.55 8.43 8.80 1ni9A1 GLY 107 HA2 -0.05 0.15 0.67 -0.51 4.01 4.26 1ni9A1 GLY 107 HA3 -0.18 0.03 0.51 -0.51 4.01 3.86 1ni9A1 ASP 108 H -0.05 0.37 0.27 -0.55 8.40 8.44 1ni9A1 ASP 108 HA -0.01 0.07 0.63 -0.75 4.63 4.57 1ni9A1 ASP 108 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1ni9A1 ASP 108 HB3 -0.01 0.16 0.10 -0.04 2.70 2.92 1ni9A1 LYS 109 H -0.00 0.22 0.21 -0.55 8.42 8.29 1ni9A1 LYS 109 HA -0.00 -0.03 0.47 -0.75 4.32 4.00 1ni9A1 LYS 109 HB2 0.00 0.00 0.03 -0.04 1.87 1.86 1ni9A1 LYS 109 HB3 0.00 0.00 0.10 -0.04 1.79 1.85 1ni9A1 LYS 109 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 1ni9A1 LYS 109 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.32 1ni9A1 LYS 109 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1ni9A1 LYS 109 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1ni9A1 LYS 109 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 1ni9A1 LYS 109 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 1ni9A1 GLY 110 H 0.01 0.10 0.13 -0.55 8.43 8.13 1ni9A1 GLY 110 HA2 0.01 0.05 0.26 -0.51 4.01 3.83 1ni9A1 GLY 110 HA3 -0.01 0.14 0.48 -0.51 4.01 4.11 1ni9A1 CYS 111 H -0.12 0.42 -0.29 -0.55 8.50 7.96 1ni9A1 CYS 111 HA -0.13 0.05 0.01 -0.75 4.58 3.76 1ni9A1 CYS 111 HB2 -0.35 -0.06 -0.06 -0.04 2.97 2.46 1ni9A1 CYS 111 HB3 -0.21 -0.01 -0.06 -0.04 2.97 2.65 1ni9A1 PHE 112 H -0.06 0.02 -0.30 -0.55 8.34 7.44 1ni9A1 PHE 112 HA 0.02 0.27 0.88 -0.75 4.62 5.03 1ni9A1 PHE 112 HB2 -0.01 -0.07 -0.11 -0.04 3.15 2.92 1ni9A1 PHE 112 HB3 0.00 0.11 -0.14 -0.04 3.06 3.00 1ni9A1 PHE 112 HD2 0.00 0.05 -0.18 -0.04 7.28 7.11 1ni9A1 PHE 112 HE2 -0.02 0.04 -0.28 -0.04 7.38 7.08 1ni9A1 PHE 112 HZ -0.19 -0.04 -0.29 -0.04 7.32 6.76 1ni9A1 LEU 113 H 0.13 0.56 0.21 -0.55 8.37 8.72 1ni9A1 LEU 113 HA 0.06 0.05 0.53 -0.75 4.35 4.24 1ni9A1 LEU 113 HB2 0.05 0.27 0.29 -0.04 1.64 2.20 1ni9A1 LEU 113 HB3 0.07 -0.13 0.15 -0.04 1.64 1.68 1ni9A1 LEU 113 HG 0.04 -0.05 -0.49 -0.04 1.64 1.09 1ni9A1 LEU 113 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 1ni9A1 LEU 113 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1ni9A1 ASN 114 H 0.04 0.18 0.09 -0.55 8.53 8.30 1ni9A1 ASN 114 HA 0.03 0.10 0.68 -0.75 4.76 4.81 1ni9A1 ASN 114 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 1ni9A1 ASN 114 HB3 0.02 -0.00 0.22 -0.04 2.79 2.99 1ni9A1 ASN 114 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1ni9A1 ASN 114 HD22 0.01 -0.00 0.01 -0.04 7.74 7.73 1ni9A1 ALA 115 H 0.01 0.21 0.00 -0.55 8.40 8.08 1ni9A1 ALA 115 HA 0.01 0.24 0.84 -0.75 4.34 4.68 1ni9A1 ALA 115 HB3 0.01 -0.02 -0.12 -0.04 1.41 1.23 1ni9A1 PRO 116 HA -0.01 0.08 0.29 -0.51 4.44 4.29 1ni9A1 PRO 116 HB2 -0.01 -0.02 -0.22 -0.04 2.28 1.99 1ni9A1 PRO 116 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 1ni9A1 PRO 116 HG2 0.00 -0.02 -0.03 -0.04 2.03 1.95 1ni9A1 PRO 116 HG3 0.00 0.11 0.01 -0.04 2.03 2.11 1ni9A1 PRO 116 HD2 0.00 0.02 0.05 -0.04 3.68 3.71 1ni9A1 PRO 116 HD3 0.01 0.25 0.17 -0.04 3.65 4.03 1ni9A1 ASP 117 H -0.03 0.15 0.10 -0.55 8.40 8.08 1ni9A1 ASP 117 HA -0.07 0.03 0.68 -0.75 4.63 4.52 1ni9A1 ASP 117 HB2 -0.05 0.02 0.20 -0.04 2.71 2.84 1ni9A1 ASP 117 HB3 -0.07 0.01 0.24 -0.04 2.70 2.84 1ni9A1 MET 118 H -0.07 0.35 0.31 -0.55 8.47 8.52 1ni9A1 MET 118 HA -0.05 0.11 0.71 -0.75 4.52 4.54 1ni9A1 MET 118 HB2 -0.01 -0.01 -0.27 -0.04 2.15 1.82 1ni9A1 MET 118 HB3 0.01 0.09 -0.07 -0.04 2.03 2.01 1ni9A1 MET 118 HG2 0.06 0.14 0.10 -0.04 2.63 2.89 1ni9A1 MET 118 HG3 0.02 -0.00 0.02 -0.04 2.56 2.56 1ni9A1 MET 118 HE3 0.01 0.01 -0.19 -0.04 2.10 1.89 1ni9A1 TYR 119 H 0.15 0.24 0.23 -0.55 8.29 8.37 1ni9A1 TYR 119 HA -0.01 0.18 0.70 -0.75 4.56 4.67 1ni9A1 TYR 119 HB2 -0.01 0.15 0.19 -0.04 3.06 3.35 1ni9A1 TYR 119 HB3 -0.01 -0.01 0.04 -0.04 2.98 2.96 1ni9A1 TYR 119 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1ni9A1 TYR 119 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 1ni9A1 MET 120 H 0.15 0.44 0.27 -0.55 8.47 8.78 1ni9A1 MET 120 HA 0.05 0.24 0.72 -0.75 4.52 4.77 1ni9A1 MET 120 HB2 0.02 -0.00 -0.26 -0.04 2.15 1.87 1ni9A1 MET 120 HB3 0.02 -0.01 -0.18 -0.04 2.03 1.81 1ni9A1 MET 120 HG2 0.00 0.15 -0.37 -0.04 2.63 2.37 1ni9A1 MET 120 HG3 0.02 -0.07 -0.26 -0.04 2.56 2.21 1ni9A1 MET 120 HE3 0.02 0.03 -0.13 -0.04 2.10 1.98 1ni9A1 GLU 121 H 0.01 0.71 0.30 -0.55 8.60 9.07 1ni9A1 GLU 121 HA -0.10 0.18 0.98 -0.75 4.29 4.60 1ni9A1 GLU 121 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1ni9A1 GLU 121 HB3 0.02 -0.02 0.21 -0.04 1.99 2.15 1ni9A1 GLU 121 HG2 0.03 0.01 -0.28 -0.04 2.34 2.06 1ni9A1 GLU 121 HG3 -0.04 0.00 0.01 -0.04 2.34 2.27 1ni9A1 LYS 122 H -0.29 0.72 0.40 -0.55 8.42 8.70 1ni9A1 LYS 122 HA -0.03 0.24 1.00 -0.75 4.32 4.77 1ni9A1 LYS 122 HB2 -0.12 -0.05 -0.03 -0.04 1.87 1.62 1ni9A1 LYS 122 HB3 -0.05 0.02 -0.15 -0.04 1.79 1.57 1ni9A1 LYS 122 HG2 -0.02 0.02 -0.29 -0.04 1.46 1.13 1ni9A1 LYS 122 HG3 -0.05 0.03 -0.61 -0.04 1.46 0.79 1ni9A1 LYS 122 HD2 -0.05 -0.05 -0.26 -0.04 1.69 1.30 1ni9A1 LYS 122 HD3 -0.02 -0.01 -0.21 -0.04 1.68 1.40 1ni9A1 LYS 122 HE2 -0.00 0.03 -0.26 -0.04 2.99 2.71 1ni9A1 LYS 122 HE3 -0.01 -0.03 -0.21 -0.04 2.99 2.71 1ni9A1 LEU 123 H 0.02 0.60 0.32 -0.55 8.37 8.76 1ni9A1 LEU 123 HA 0.12 0.26 1.00 -0.75 4.35 4.98 1ni9A1 LEU 123 HB2 0.17 -0.02 -0.05 -0.04 1.64 1.69 1ni9A1 LEU 123 HB3 0.07 -0.10 0.15 -0.04 1.64 1.72 1ni9A1 LEU 123 HG 0.06 0.02 -0.27 -0.04 1.64 1.41 1ni9A1 LEU 123 HD13 0.13 0.03 -0.05 -0.04 0.93 1.00 1ni9A1 LEU 123 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.75 1ni9A1 ILE 124 H 0.06 0.68 0.31 -0.55 8.25 8.75 1ni9A1 ILE 124 HA 0.02 0.28 1.06 -0.75 4.18 4.78 1ni9A1 ILE 124 HB 0.02 -0.01 -0.00 -0.04 1.89 1.85 1ni9A1 ILE 124 HG12 -0.00 0.05 -0.17 -0.04 1.49 1.32 1ni9A1 ILE 124 HG13 0.00 -0.12 -0.60 -0.04 1.21 0.45 1ni9A1 ILE 124 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.68 1ni9A1 ILE 124 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.56 1ni9A1 VAL 125 H 0.01 0.68 0.33 -0.55 8.24 8.71 1ni9A1 VAL 125 HA 0.01 0.15 0.67 -0.75 4.13 4.22 1ni9A1 VAL 125 HB 0.01 0.09 0.11 -0.04 2.12 2.29 1ni9A1 VAL 125 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1ni9A1 VAL 125 HG23 0.01 0.02 -0.26 -0.04 0.95 0.68 1ni9A1 GLY 126 H 0.00 0.24 0.05 -0.55 8.43 8.17 1ni9A1 GLY 126 HA2 -0.01 0.11 0.69 -0.51 4.01 4.29 1ni9A1 GLY 126 HA3 -0.00 0.30 0.34 -0.51 4.01 4.13 1ni9A1 PRO 127 HA -0.00 0.25 0.48 -0.51 4.44 4.66 1ni9A1 PRO 127 HB2 -0.00 -0.07 0.10 -0.04 2.28 2.27 1ni9A1 PRO 127 HB3 -0.00 0.06 0.17 -0.04 2.02 2.21 1ni9A1 PRO 127 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 1ni9A1 PRO 127 HG3 -0.01 0.28 -0.02 -0.04 2.03 2.24 1ni9A1 PRO 127 HD2 -0.01 0.16 0.19 -0.04 3.68 3.98 1ni9A1 PRO 127 HD3 -0.01 0.04 0.18 -0.04 3.65 3.82 1ni9A1 GLY 128 H -0.00 0.12 -0.22 -0.55 8.43 7.79 1ni9A1 GLY 128 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1ni9A1 GLY 128 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 1ni9A1 ALA 129 H 0.00 0.39 -0.33 -0.55 8.40 7.92 1ni9A1 ALA 129 HA 0.00 0.22 0.62 -0.75 4.34 4.43 1ni9A1 ALA 129 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 1ni9A1 LYS 130 H 0.00 0.46 -0.10 -0.55 8.42 8.22 1ni9A1 LYS 130 HA 0.00 -0.15 0.18 -0.75 4.32 3.60 1ni9A1 LYS 130 HB2 0.00 0.17 0.09 -0.04 1.87 2.09 1ni9A1 LYS 130 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1ni9A1 LYS 130 HG2 0.00 -0.14 -0.11 -0.04 1.46 1.17 1ni9A1 LYS 130 HG3 0.00 0.11 -0.26 -0.04 1.46 1.28 1ni9A1 LYS 130 HD2 0.00 -0.13 -0.04 -0.04 1.69 1.49 1ni9A1 LYS 130 HD3 -0.00 0.13 -0.01 -0.04 1.68 1.76 1ni9A1 LYS 130 HE2 -0.00 0.18 0.12 -0.04 2.99 3.24 1ni9A1 LYS 130 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 1ni9A1 GLY 131 H 0.01 0.02 0.14 -0.55 8.43 8.05 1ni9A1 GLY 131 HA2 0.00 -0.06 0.31 -0.51 4.01 3.75 1ni9A1 GLY 131 HA3 0.00 0.13 0.40 -0.51 4.01 4.04 1ni9A1 THR 132 H 0.01 0.24 -0.13 -0.55 8.28 7.84 1ni9A1 THR 132 HA 0.00 0.21 0.76 -0.75 4.39 4.61 1ni9A1 THR 132 HB 0.00 -0.09 -0.08 -0.04 4.32 4.11 1ni9A1 THR 132 HG23 0.00 0.05 -0.25 -0.04 1.22 0.99 1ni9A1 ILE 133 H 0.01 0.03 -0.09 -0.55 8.25 7.64 1ni9A1 ILE 133 HA 0.01 0.26 0.93 -0.75 4.18 4.63 1ni9A1 ILE 133 HB 0.02 -0.07 -0.11 -0.04 1.89 1.69 1ni9A1 ILE 133 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 1ni9A1 ILE 133 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.89 1ni9A1 ILE 133 HG23 0.02 0.03 -0.26 -0.04 0.93 0.68 1ni9A1 ILE 133 HD13 0.02 -0.01 -0.35 -0.04 0.88 0.50 1ni9A1 ASP 134 H 0.02 0.24 -0.06 -0.55 8.40 8.05 1ni9A1 ASP 134 HA 0.02 0.03 0.53 -0.75 4.63 4.45 1ni9A1 ASP 134 HB2 0.01 0.25 -0.24 -0.04 2.71 2.68 1ni9A1 ASP 134 HB3 0.01 0.02 -0.05 -0.04 2.70 2.65 1ni9A1 LEU 135 H 0.02 0.17 0.04 -0.55 8.37 8.06 1ni9A1 LEU 135 HA 0.03 0.19 0.48 -0.75 4.35 4.30 1ni9A1 LEU 135 HB2 0.03 -0.02 -0.02 -0.04 1.64 1.58 1ni9A1 LEU 135 HB3 0.04 0.06 0.01 -0.04 1.64 1.71 1ni9A1 LEU 135 HG 0.05 -0.06 -0.11 -0.04 1.64 1.48 1ni9A1 LEU 135 HD13 0.05 -0.01 -0.33 -0.04 0.93 0.59 1ni9A1 LEU 135 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 1ni9A1 ASN 136 H 0.02 -0.00 -0.34 -0.55 8.53 7.65 1ni9A1 ASN 136 HA 0.01 0.15 0.74 -0.75 4.76 4.91 1ni9A1 ASN 136 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.80 1ni9A1 ASN 136 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1ni9A1 ASN 136 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1ni9A1 ASN 136 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1ni9A1 LEU 137 H 0.01 0.33 -0.30 -0.55 8.37 7.86 1ni9A1 LEU 137 HA 0.00 0.16 0.82 -0.75 4.35 4.58 1ni9A1 LEU 137 HB2 0.00 0.08 -0.01 -0.04 1.64 1.67 1ni9A1 LEU 137 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1ni9A1 LEU 137 HG 0.01 -0.12 -0.10 -0.04 1.64 1.39 1ni9A1 LEU 137 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1ni9A1 LEU 137 HD23 0.00 0.02 -0.09 -0.04 0.89 0.79 1ni9A1 PRO 138 HA -0.00 0.09 0.33 -0.51 4.44 4.35 1ni9A1 PRO 138 HB2 -0.01 -0.18 0.04 -0.04 2.28 2.08 1ni9A1 PRO 138 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1ni9A1 PRO 138 HG2 -0.01 0.06 0.07 -0.04 2.03 2.12 1ni9A1 PRO 138 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1ni9A1 PRO 138 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 1ni9A1 PRO 138 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 1ni9A1 LEU 139 H -0.02 0.17 0.16 -0.55 8.37 8.14 1ni9A1 LEU 139 HA -0.03 0.09 0.44 -0.75 4.35 4.09 1ni9A1 LEU 139 HB2 -0.07 0.00 0.14 -0.04 1.64 1.67 1ni9A1 LEU 139 HB3 -0.10 0.00 0.08 -0.04 1.64 1.58 1ni9A1 LEU 139 HG -0.24 0.00 -0.12 -0.04 1.64 1.24 1ni9A1 LEU 139 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1ni9A1 LEU 139 HD23 -0.50 0.01 -0.05 -0.04 0.89 0.31 1ni9A1 ALA 140 H -0.04 0.08 -0.19 -0.55 8.40 7.71 1ni9A1 ALA 140 HA -0.04 0.11 0.35 -0.75 4.34 4.01 1ni9A1 ALA 140 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1ni9A1 ASP 141 H -0.02 0.16 -0.38 -0.55 8.40 7.62 1ni9A1 ASP 141 HA -0.01 0.08 0.50 -0.75 4.63 4.44 1ni9A1 ASP 141 HB2 -0.01 0.12 0.01 -0.04 2.71 2.79 1ni9A1 ASP 141 HB3 -0.01 0.02 -0.10 -0.04 2.70 2.58 1ni9A1 ASN 142 H -0.01 0.49 -0.07 -0.55 8.53 8.39 1ni9A1 ASN 142 HA -0.00 0.10 0.58 -0.75 4.76 4.68 1ni9A1 ASN 142 HB2 -0.01 0.09 0.16 -0.04 2.88 3.08 1ni9A1 ASN 142 HB3 0.00 -0.03 -0.06 -0.04 2.79 2.66 1ni9A1 ASN 142 HD21 0.01 0.39 -0.07 -0.04 7.03 7.33 1ni9A1 ASN 142 HD22 0.00 0.05 -0.30 -0.04 7.74 7.45 1ni9A1 LEU 143 H -0.03 0.60 -0.20 -0.55 8.37 8.20 1ni9A1 LEU 143 HA -0.02 0.01 0.22 -0.75 4.35 3.81 1ni9A1 LEU 143 HB2 -0.04 0.09 0.03 -0.04 1.64 1.69 1ni9A1 LEU 143 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.53 1ni9A1 LEU 143 HG -0.07 0.10 -0.08 -0.04 1.64 1.55 1ni9A1 LEU 143 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1ni9A1 LEU 143 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 1ni9A1 ARG 144 H -0.02 0.37 -0.22 -0.55 8.46 8.04 1ni9A1 ARG 144 HA -0.01 0.00 0.57 -0.75 4.34 4.15 1ni9A1 ARG 144 HB2 -0.01 0.09 0.23 -0.04 1.90 2.16 1ni9A1 ARG 144 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 1ni9A1 ARG 144 HG2 -0.01 -0.08 0.08 -0.04 1.67 1.62 1ni9A1 ARG 144 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 1ni9A1 ARG 144 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1ni9A1 ARG 144 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1ni9A1 ASN 145 H -0.01 0.51 -0.16 -0.55 8.53 8.33 1ni9A1 ASN 145 HA -0.00 -0.03 0.27 -0.75 4.76 4.24 1ni9A1 ASN 145 HB2 -0.00 0.13 0.22 -0.04 2.88 3.19 1ni9A1 ASN 145 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1ni9A1 ASN 145 HD21 0.00 -0.14 -0.05 -0.04 7.03 6.80 1ni9A1 ASN 145 HD22 0.00 0.19 0.07 -0.04 7.74 7.96 1ni9A1 VAL 146 H -0.00 0.48 -0.15 -0.55 8.24 8.02 1ni9A1 VAL 146 HA 0.00 0.06 0.40 -0.75 4.13 3.83 1ni9A1 VAL 146 HB -0.00 0.03 0.02 -0.04 2.12 2.13 1ni9A1 VAL 146 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1ni9A1 VAL 146 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1ni9A1 ALA 147 H -0.01 0.53 -0.09 -0.55 8.40 8.29 1ni9A1 ALA 147 HA -0.01 0.00 0.44 -0.75 4.34 4.02 1ni9A1 ALA 147 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 1ni9A1 ALA 148 H -0.00 0.55 -0.16 -0.55 8.40 8.25 1ni9A1 ALA 148 HA -0.00 -0.00 0.47 -0.75 4.34 4.05 1ni9A1 ALA 148 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1ni9A1 ALA 149 H -0.00 0.50 -0.10 -0.55 8.40 8.25 1ni9A1 ALA 149 HA -0.00 -0.04 0.38 -0.75 4.34 3.92 1ni9A1 ALA 149 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1ni9A1 LEU 150 H -0.00 0.45 -0.21 -0.55 8.37 8.06 1ni9A1 LEU 150 HA -0.00 0.12 0.69 -0.75 4.35 4.40 1ni9A1 LEU 150 HB2 -0.00 0.03 0.06 -0.04 1.64 1.69 1ni9A1 LEU 150 HB3 -0.01 -0.07 0.11 -0.04 1.64 1.64 1ni9A1 LEU 150 HG -0.00 0.13 -0.02 -0.04 1.64 1.71 1ni9A1 LEU 150 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1ni9A1 LEU 150 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1ni9A1 GLY 151 H -0.00 0.43 -0.48 -0.55 8.43 7.82 1ni9A1 GLY 151 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 1ni9A1 GLY 151 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 1ni9A1 LYS 152 H -0.01 0.62 -0.06 -0.55 8.42 8.42 1ni9A1 LYS 152 HA -0.01 0.10 0.65 -0.75 4.32 4.31 1ni9A1 LYS 152 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.80 1ni9A1 LYS 152 HB3 -0.01 0.10 -0.22 -0.04 1.79 1.62 1ni9A1 LYS 152 HG2 -0.01 0.05 -0.16 -0.04 1.46 1.30 1ni9A1 LYS 152 HG3 -0.01 -0.01 -0.31 -0.04 1.46 1.09 1ni9A1 LYS 152 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.48 1ni9A1 LYS 152 HD3 -0.01 0.11 -0.15 -0.04 1.68 1.59 1ni9A1 LYS 152 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1ni9A1 LYS 152 HE3 -0.01 -0.01 -0.25 -0.04 2.99 2.68 1ni9A1 PRO 153 HA -0.01 0.07 0.49 -0.51 4.44 4.48 1ni9A1 PRO 153 HB2 -0.01 -0.13 -0.02 -0.04 2.28 2.08 1ni9A1 PRO 153 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1ni9A1 PRO 153 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1ni9A1 PRO 153 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1ni9A1 PRO 153 HD2 -0.01 0.11 0.16 -0.04 3.68 3.89 1ni9A1 PRO 153 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 1ni9A1 LEU 154 H -0.01 0.15 0.17 -0.55 8.37 8.13 1ni9A1 LEU 154 HA -0.01 0.12 0.49 -0.75 4.35 4.20 1ni9A1 LEU 154 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1ni9A1 LEU 154 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.67 1ni9A1 LEU 154 HG -0.01 0.08 -0.13 -0.04 1.64 1.54 1ni9A1 LEU 154 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1ni9A1 LEU 154 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1ni9A1 SER 155 H -0.01 0.02 -0.22 -0.55 8.46 7.70 1ni9A1 SER 155 HA -0.01 0.16 0.41 -0.75 4.49 4.30 1ni9A1 SER 155 HB2 -0.01 0.02 0.07 -0.04 3.95 4.00 1ni9A1 SER 155 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 1ni9A1 GLU 156 H -0.01 0.36 -0.46 -0.55 8.60 7.95 1ni9A1 GLU 156 HA -0.01 0.14 0.87 -0.75 4.29 4.53 1ni9A1 GLU 156 HB2 -0.01 0.13 -0.01 -0.04 2.09 2.15 1ni9A1 GLU 156 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1ni9A1 GLU 156 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 1ni9A1 GLU 156 HG3 -0.01 -0.12 -0.15 -0.04 2.34 2.02 1ni9A1 LEU 157 H -0.01 0.31 -0.20 -0.55 8.37 7.92 1ni9A1 LEU 157 HA -0.01 0.08 0.68 -0.75 4.35 4.35 1ni9A1 LEU 157 HB2 -0.01 0.00 0.05 -0.04 1.64 1.65 1ni9A1 LEU 157 HB3 -0.01 0.12 0.13 -0.04 1.64 1.84 1ni9A1 LEU 157 HG -0.00 -0.01 -0.14 -0.04 1.64 1.45 1ni9A1 LEU 157 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1ni9A1 LEU 157 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1ni9A1 THR 158 H -0.00 0.19 0.14 -0.55 8.28 8.06 1ni9A1 THR 158 HA 0.01 0.26 0.72 -0.75 4.39 4.63 1ni9A1 THR 158 HB -0.01 -0.01 0.07 -0.04 4.32 4.32 1ni9A1 THR 158 HG23 0.05 -0.03 -0.38 -0.04 1.22 0.81 1ni9A1 VAL 159 H 0.03 0.77 0.21 -0.55 8.24 8.70 1ni9A1 VAL 159 HA 0.04 0.14 0.86 -0.75 4.13 4.41 1ni9A1 VAL 159 HB 0.01 -0.00 0.06 -0.04 2.12 2.15 1ni9A1 VAL 159 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.70 1ni9A1 VAL 159 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1ni9A1 THR 160 H 0.07 0.73 0.43 -0.55 8.28 8.96 1ni9A1 THR 160 HA 0.13 0.27 0.70 -0.75 4.39 4.73 1ni9A1 THR 160 HB 0.07 0.03 0.24 -0.04 4.32 4.62 1ni9A1 THR 160 HG23 0.10 -0.00 -0.06 -0.04 1.22 1.22 1ni9A1 ILE 161 H 0.03 0.59 0.36 -0.55 8.25 8.67 1ni9A1 ILE 161 HA 0.02 0.19 0.68 -0.75 4.18 4.31 1ni9A1 ILE 161 HB -0.05 -0.04 0.20 -0.04 1.89 1.97 1ni9A1 ILE 161 HG12 -0.05 0.01 -0.20 -0.04 1.49 1.21 1ni9A1 ILE 161 HG13 -0.11 -0.05 -0.24 -0.04 1.21 0.77 1ni9A1 ILE 161 HG23 0.07 0.04 -0.24 -0.04 0.93 0.76 1ni9A1 ILE 161 HD13 -0.25 -0.01 -0.06 -0.04 0.88 0.51 1ni9A1 LEU 162 H -0.02 0.13 0.18 -0.55 8.37 8.11 1ni9A1 LEU 162 HA -0.00 0.25 0.89 -0.75 4.35 4.74 1ni9A1 LEU 162 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 1ni9A1 LEU 162 HB3 0.02 0.15 0.02 -0.04 1.64 1.80 1ni9A1 LEU 162 HG -0.00 -0.05 -0.08 -0.04 1.64 1.47 1ni9A1 LEU 162 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1ni9A1 LEU 162 HD23 0.01 0.09 -0.22 -0.04 0.89 0.72 1ni9A1 ALA 163 H 0.03 0.43 0.19 -0.55 8.40 8.51 1ni9A1 ALA 163 HA 0.32 0.03 0.77 -0.75 4.34 4.70 1ni9A1 ALA 163 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1ni9A1 LYS 164 H 0.32 0.08 0.09 -0.55 8.42 8.36 1ni9A1 LYS 164 HA 0.03 0.14 0.43 -0.75 4.32 4.17 1ni9A1 HIS 167 HA 0.01 0.05 0.41 -0.75 4.63 4.35 1ni9A1 HIS 167 HB2 -0.00 -0.09 0.93 -0.04 3.26 4.06 1ni9A1 HIS 167 HB3 -0.00 -0.02 -0.34 -0.04 3.20 2.80 1ni9A1 HIS 167 HD2 -0.01 -0.23 0.28 -0.04 6.97 6.96 1ni9A1 HIS 167 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.70 1ni9A1 ASP 168 H 0.15 0.22 0.12 -0.55 8.40 8.33 1ni9A1 ASP 168 HA 0.12 0.14 0.71 -0.75 4.63 4.84 1ni9A1 ASP 168 HB2 0.06 0.02 0.14 -0.04 2.71 2.89 1ni9A1 ASP 168 HB3 0.05 0.04 0.06 -0.04 2.70 2.80 1ni9A1 ALA 169 H 0.04 0.17 0.03 -0.55 8.40 8.09 1ni9A1 ALA 169 HA 0.02 0.13 0.59 -0.75 4.34 4.32 1ni9A1 ALA 169 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 1ni9A1 VAL 170 H 0.02 0.13 -0.37 -0.55 8.24 7.47 1ni9A1 VAL 170 HA 0.07 0.06 0.48 -0.75 4.13 3.99 1ni9A1 VAL 170 HB -0.04 0.20 0.14 -0.04 2.12 2.38 1ni9A1 VAL 170 HG13 0.14 0.01 -0.09 -0.04 0.97 0.99 1ni9A1 VAL 170 HG23 0.06 -0.01 0.03 -0.04 0.95 0.98 1ni9A1 ILE 171 H -0.02 0.35 -0.18 -0.55 8.25 7.86 1ni9A1 ILE 171 HA -0.02 0.06 0.22 -0.75 4.18 3.68 1ni9A1 ILE 171 HB 0.01 0.04 0.18 -0.04 1.89 2.09 1ni9A1 ILE 171 HG12 -0.05 -0.00 -0.00 -0.04 1.49 1.39 1ni9A1 ILE 171 HG13 -0.14 0.07 0.08 -0.04 1.21 1.18 1ni9A1 ILE 171 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1ni9A1 ILE 171 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1ni9A1 ALA 172 H 0.01 0.31 -0.37 -0.55 8.40 7.80 1ni9A1 ALA 172 HA 0.00 0.04 0.40 -0.75 4.34 4.02 1ni9A1 ALA 172 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1ni9A1 GLU 173 H -0.01 0.38 -0.29 -0.55 8.60 8.14 1ni9A1 GLU 173 HA -0.02 0.01 0.47 -0.75 4.29 4.00 1ni9A1 GLU 173 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1ni9A1 GLU 173 HB3 -0.01 0.15 0.21 -0.04 1.99 2.30 1ni9A1 GLU 173 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.17 1ni9A1 GLU 173 HG3 -0.12 0.03 -0.24 -0.04 2.34 1.97 1ni9A1 MET 174 H -0.03 0.49 -0.16 -0.55 8.47 8.22 1ni9A1 MET 174 HA -0.06 -0.01 0.36 -0.75 4.52 4.05 1ni9A1 MET 174 HB2 -0.02 0.08 0.05 -0.04 2.15 2.21 1ni9A1 MET 174 HB3 -0.03 0.11 -0.07 -0.04 2.03 2.00 1ni9A1 MET 174 HG2 -0.05 0.14 -0.03 -0.04 2.63 2.65 1ni9A1 MET 174 HG3 -0.03 -0.01 -0.12 -0.04 2.56 2.35 1ni9A1 MET 174 HE3 -0.44 -0.02 -0.12 -0.04 2.10 1.48 1ni9A1 GLN 175 H -0.01 0.52 -0.09 -0.55 8.47 8.34 1ni9A1 GLN 175 HA -0.01 0.05 0.53 -0.75 4.36 4.18 1ni9A1 GLN 175 HB2 -0.00 0.06 0.20 -0.04 2.15 2.37 1ni9A1 GLN 175 HB3 -0.00 0.00 0.01 -0.04 2.02 1.99 1ni9A1 GLN 175 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 1ni9A1 GLN 175 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1ni9A1 GLN 175 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1ni9A1 GLN 175 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1ni9A1 GLN 176 H -0.02 0.68 -0.04 -0.55 8.47 8.55 1ni9A1 GLN 176 HA -0.01 -0.02 0.40 -0.75 4.36 3.98 1ni9A1 GLN 176 HB2 -0.01 0.06 0.19 -0.04 2.15 2.35 1ni9A1 GLN 176 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1ni9A1 GLN 176 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1ni9A1 GLN 176 HG3 -0.01 0.01 0.09 -0.04 2.39 2.43 1ni9A1 GLN 176 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.90 1ni9A1 GLN 176 HE22 -0.01 0.03 0.05 -0.04 7.69 7.72 1ni9A1 LEU 177 H -0.03 0.33 -0.43 -0.55 8.37 7.69 1ni9A1 LEU 177 HA -0.03 0.01 0.39 -0.75 4.35 3.96 1ni9A1 LEU 177 HB2 -0.05 0.08 0.04 -0.04 1.64 1.66 1ni9A1 LEU 177 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 1ni9A1 LEU 177 HG -0.06 0.26 -0.01 -0.04 1.64 1.79 1ni9A1 LEU 177 HD13 -0.11 -0.04 -0.15 -0.04 0.93 0.58 1ni9A1 LEU 177 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1ni9A1 GLY 178 H -0.02 0.49 -0.39 -0.55 8.43 7.96 1ni9A1 GLY 178 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1ni9A1 GLY 178 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.87 1ni9A1 VAL 179 H -0.02 0.46 -0.01 -0.55 8.24 8.12 1ni9A1 VAL 179 HA -0.01 0.20 0.87 -0.75 4.13 4.44 1ni9A1 VAL 179 HB -0.03 0.00 -0.06 -0.04 2.12 1.99 1ni9A1 VAL 179 HG13 -0.02 0.04 -0.20 -0.04 0.97 0.76 1ni9A1 VAL 179 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.72 1ni9A1 ARG 180 H 0.00 0.29 0.15 -0.55 8.46 8.35 1ni9A1 ARG 180 HA 0.02 0.00 0.55 -0.75 4.34 4.16 1ni9A1 ARG 180 HB2 0.01 0.15 0.11 -0.04 1.90 2.13 1ni9A1 ARG 180 HB3 0.03 -0.05 -0.07 -0.04 1.80 1.67 1ni9A1 ARG 180 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 1ni9A1 ARG 180 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 1ni9A1 ARG 180 HD2 -0.01 0.14 -0.28 -0.04 3.22 3.03 1ni9A1 ARG 180 HD3 -0.01 -0.09 -0.08 -0.04 3.22 3.00 1ni9A1 VAL 181 H 0.05 0.22 0.21 -0.55 8.24 8.17 1ni9A1 VAL 181 HA 0.06 0.31 0.94 -0.75 4.13 4.69 1ni9A1 VAL 181 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 1ni9A1 VAL 181 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.71 1ni9A1 VAL 181 HG23 0.00 0.03 -0.21 -0.04 0.95 0.73 1ni9A1 PHE 182 H 0.15 0.68 0.23 -0.55 8.34 8.84 1ni9A1 PHE 182 HA 0.00 0.09 0.79 -0.75 4.62 4.75 1ni9A1 PHE 182 HB2 0.00 0.03 -0.20 -0.04 3.15 2.94 1ni9A1 PHE 182 HB3 0.00 -0.03 -0.03 -0.04 3.06 2.96 1ni9A1 PHE 182 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.14 1ni9A1 PHE 182 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.27 1ni9A1 PHE 182 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1ni9A1 ALA 183 H -0.42 0.15 0.11 -0.55 8.40 7.69 1ni9A1 ALA 183 HA -0.13 0.25 0.54 -0.75 4.34 4.25 1ni9A1 ALA 183 HB3 -0.11 -0.01 -0.05 -0.04 1.41 1.20 1ni9A1 ILE 184 H -0.07 0.61 0.43 -0.55 8.25 8.67 1ni9A1 ILE 184 HA -0.16 0.25 0.98 -0.75 4.18 4.50 1ni9A1 ILE 184 HB 0.04 -0.07 0.07 -0.04 1.89 1.88 1ni9A1 ILE 184 HG12 0.02 0.23 0.08 -0.04 1.49 1.78 1ni9A1 ILE 184 HG13 0.01 -0.15 -0.07 -0.04 1.21 0.95 1ni9A1 ILE 184 HG23 0.19 0.03 -0.13 -0.04 0.93 0.97 1ni9A1 ILE 184 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 1ni9A1 PRO 185 HA -0.01 0.12 0.39 -0.51 4.44 4.43 1ni9A1 PRO 185 HB2 0.00 0.01 0.09 -0.04 2.28 2.35 1ni9A1 PRO 185 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1ni9A1 PRO 185 HG2 0.01 -0.05 0.00 -0.04 2.03 1.96 1ni9A1 PRO 185 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1ni9A1 PRO 185 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 1ni9A1 PRO 185 HD3 -0.04 0.22 0.21 -0.04 3.65 4.00 1ni9A1 ASP 186 H 0.01 0.07 -0.49 -0.55 8.40 7.44 1ni9A1 ASP 186 HA 0.01 0.08 0.32 -0.75 4.63 4.29 1ni9A1 ASP 186 HB2 0.02 0.05 -0.07 -0.04 2.71 2.67 1ni9A1 ASP 186 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.59 1ni9A1 GLY 187 H 0.01 0.14 0.15 -0.55 8.43 8.19 1ni9A1 GLY 187 HA2 0.01 0.22 0.70 -0.51 4.01 4.43 1ni9A1 GLY 187 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 1ni9A1 ASP 188 H 0.01 0.18 0.08 -0.55 8.40 8.12 1ni9A1 ASP 188 HA 0.00 0.13 0.14 -0.75 4.63 4.15 1ni9A1 ASP 188 HB2 0.01 -0.07 0.10 -0.04 2.71 2.70 1ni9A1 ASP 188 HB3 0.00 0.09 -0.18 -0.04 2.70 2.57 1ni9A1 VAL 189 H 0.02 0.11 -0.09 -0.55 8.24 7.72 1ni9A1 VAL 189 HA -0.01 0.12 0.34 -0.75 4.13 3.83 1ni9A1 VAL 189 HB 0.05 -0.02 -0.07 -0.04 2.12 2.04 1ni9A1 VAL 189 HG13 0.07 0.03 -0.23 -0.04 0.97 0.80 1ni9A1 VAL 189 HG23 0.07 0.01 -0.11 -0.04 0.95 0.87 1ni9A1 ALA 190 H 0.01 0.05 -0.36 -0.55 8.40 7.55 1ni9A1 ALA 190 HA 0.00 0.12 0.35 -0.75 4.34 4.06 1ni9A1 ALA 190 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 1ni9A1 ALA 191 H 0.00 0.44 -0.37 -0.55 8.40 7.92 1ni9A1 ALA 191 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1ni9A1 ALA 191 HB3 0.01 0.03 -0.11 -0.04 1.41 1.29 1ni9A1 SER 192 H -0.01 0.60 -0.12 -0.55 8.46 8.38 1ni9A1 SER 192 HA -0.02 0.05 0.37 -0.75 4.49 4.13 1ni9A1 SER 192 HB2 -0.05 0.03 0.09 -0.04 3.95 3.97 1ni9A1 SER 192 HB3 -0.06 0.04 -0.14 -0.04 3.93 3.73 1ni9A1 ILE 193 H -0.04 0.59 -0.27 -0.55 8.25 7.98 1ni9A1 ILE 193 HA -0.07 0.08 0.38 -0.75 4.18 3.82 1ni9A1 ILE 193 HB -0.02 -0.00 0.03 -0.04 1.89 1.86 1ni9A1 ILE 193 HG12 -0.14 -0.00 -0.11 -0.04 1.49 1.20 1ni9A1 ILE 193 HG13 -0.11 0.21 -0.02 -0.04 1.21 1.26 1ni9A1 ILE 193 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.68 1ni9A1 ILE 193 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.60 1ni9A1 LEU 194 H -0.00 0.63 -0.20 -0.55 8.37 8.25 1ni9A1 LEU 194 HA 0.00 0.04 0.43 -0.75 4.35 4.06 1ni9A1 LEU 194 HB2 0.02 0.05 0.10 -0.04 1.64 1.76 1ni9A1 LEU 194 HB3 0.02 -0.05 -0.15 -0.04 1.64 1.43 1ni9A1 LEU 194 HG 0.01 -0.01 -0.06 -0.04 1.64 1.55 1ni9A1 LEU 194 HD13 0.03 -0.06 -0.16 -0.04 0.93 0.70 1ni9A1 LEU 194 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 1ni9A1 THR 195 H -0.00 0.40 -0.53 -0.55 8.28 7.60 1ni9A1 THR 195 HA 0.01 -0.02 0.44 -0.75 4.39 4.06 1ni9A1 THR 195 HB -0.00 0.15 -0.07 -0.04 4.32 4.36 1ni9A1 THR 195 HG23 0.01 -0.03 -0.35 -0.04 1.22 0.80 1ni9A1 CYS 196 H -0.02 0.29 -0.31 -0.55 8.50 7.92 1ni9A1 CYS 196 HA -0.01 0.08 0.73 -0.75 4.58 4.63 1ni9A1 CYS 196 HB2 -0.04 0.01 -0.02 -0.04 2.97 2.88 1ni9A1 CYS 196 HB3 -0.02 0.05 0.07 -0.04 2.97 3.03 1ni9A1 MET 197 H -0.01 0.24 -0.19 -0.55 8.47 7.97 1ni9A1 MET 197 HA -0.01 -0.00 0.39 -0.75 4.52 4.15 1ni9A1 MET 197 HB2 -0.00 0.02 -0.06 -0.04 2.15 2.07 1ni9A1 MET 197 HB3 -0.00 0.09 -0.11 -0.04 2.03 1.97 1ni9A1 MET 197 HG2 -0.01 0.22 -0.03 -0.04 2.63 2.78 1ni9A1 MET 197 HG3 0.00 -0.06 -0.05 -0.04 2.56 2.41 1ni9A1 MET 197 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.00 1ni9A1 PRO 198 HA -0.00 0.05 0.46 -0.51 4.44 4.43 1ni9A1 PRO 198 HB2 -0.00 -0.00 0.07 -0.04 2.28 2.31 1ni9A1 PRO 198 HB3 -0.00 0.06 0.15 -0.04 2.02 2.19 1ni9A1 PRO 198 HG2 0.00 -0.00 0.10 -0.04 2.03 2.08 1ni9A1 PRO 198 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1ni9A1 PRO 198 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1ni9A1 PRO 198 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 1ni9A1 ASP 199 H -0.00 0.12 0.18 -0.55 8.40 8.15 1ni9A1 ASP 199 HA -0.00 0.03 0.31 -0.75 4.63 4.21 1ni9A1 ASP 199 HB2 -0.00 0.17 -0.24 -0.04 2.71 2.60 1ni9A1 ASP 199 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.78 1ni9A1 SER 200 H -0.00 0.20 -0.20 -0.55 8.46 7.90 1ni9A1 SER 200 HA -0.00 -0.02 0.30 -0.75 4.49 4.02 1ni9A1 SER 200 HB2 -0.00 0.21 -0.07 -0.04 3.95 4.05 1ni9A1 SER 200 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 1ni9A1 GLU 201 H -0.00 0.08 0.15 -0.55 8.60 8.28 1ni9A1 GLU 201 HA -0.02 0.28 0.87 -0.75 4.29 4.67 1ni9A1 GLU 201 HB2 -0.03 0.00 0.09 -0.04 2.09 2.11 1ni9A1 GLU 201 HB3 -0.05 0.00 0.12 -0.04 1.99 2.02 1ni9A1 GLU 201 HG2 -0.02 0.17 -0.29 -0.04 2.34 2.16 1ni9A1 GLU 201 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.21 1ni9A1 VAL 202 H 0.00 0.10 -0.16 -0.55 8.24 7.63 1ni9A1 VAL 202 HA 0.01 0.06 0.58 -0.75 4.13 4.02 1ni9A1 VAL 202 HB 0.01 0.11 -0.03 -0.04 2.12 2.17 1ni9A1 VAL 202 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.66 1ni9A1 VAL 202 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.78 1ni9A1 ASP 203 H 0.01 0.13 0.22 -0.55 8.40 8.22 1ni9A1 ASP 203 HA 0.00 0.18 0.64 -0.75 4.63 4.70 1ni9A1 ASP 203 HB2 0.01 0.24 0.29 -0.04 2.71 3.22 1ni9A1 ASP 203 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1ni9A1 VAL 204 H 0.03 0.25 0.32 -0.55 8.24 8.29 1ni9A1 VAL 204 HA 0.03 0.23 0.78 -0.75 4.13 4.41 1ni9A1 VAL 204 HB 0.02 0.12 -0.24 -0.04 2.12 1.98 1ni9A1 VAL 204 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1ni9A1 VAL 204 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1ni9A1 LEU 205 H 0.05 0.78 0.37 -0.55 8.37 9.03 1ni9A1 LEU 205 HA 0.07 0.30 1.02 -0.75 4.35 4.98 1ni9A1 LEU 205 HB2 0.03 0.02 -0.17 -0.04 1.64 1.48 1ni9A1 LEU 205 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1ni9A1 LEU 205 HG 0.01 -0.01 -0.42 -0.04 1.64 1.18 1ni9A1 LEU 205 HD13 0.03 0.04 -0.22 -0.04 0.93 0.74 1ni9A1 LEU 205 HD23 0.00 -0.00 -0.36 -0.04 0.89 0.49 1ni9A1 TYR 206 H 0.10 0.57 0.33 -0.55 8.29 8.74 1ni9A1 TYR 206 HA 0.00 0.37 1.14 -0.75 4.56 5.32 1ni9A1 TYR 206 HB2 -0.00 -0.01 -0.21 -0.04 3.06 2.80 1ni9A1 TYR 206 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.93 1ni9A1 TYR 206 HD2 -0.01 -0.00 -0.08 -0.04 7.15 7.02 1ni9A1 TYR 206 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.68 1ni9A1 GLY 207 H -0.89 0.52 0.40 -0.55 8.43 7.91 1ni9A1 GLY 207 HA2 -0.33 0.04 0.39 -0.51 4.01 3.59 1ni9A1 GLY 207 HA3 -0.19 0.05 0.52 -0.51 4.01 3.88 1ni9A1 ILE 208 H -0.11 0.26 0.21 -0.55 8.25 8.06 1ni9A1 ILE 208 HA -0.08 0.35 1.16 -0.75 4.18 4.86 1ni9A1 ILE 208 HB -0.06 -0.01 0.12 -0.04 1.89 1.90 1ni9A1 ILE 208 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.35 1ni9A1 ILE 208 HG13 -0.19 -0.11 -0.45 -0.04 1.21 0.42 1ni9A1 ILE 208 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.67 1ni9A1 ILE 208 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 1ni9A1 GLY 209 H 0.06 0.66 0.33 -0.55 8.43 8.93 1ni9A1 GLY 209 HA2 0.14 0.13 0.68 -0.51 4.01 4.46 1ni9A1 GLY 209 HA3 0.04 -0.01 0.23 -0.51 4.01 3.75 1ni9A1 GLY 210 H -0.01 0.10 0.15 -0.55 8.43 8.12 1ni9A1 GLY 210 HA2 -0.14 0.23 0.42 -0.51 4.01 4.01 1ni9A1 GLY 210 HA3 -0.08 -0.00 0.34 -0.51 4.01 3.76 1ni9A1 ALA 211 H -0.06 0.56 0.35 -0.55 8.40 8.70 1ni9A1 ALA 211 HA -0.00 0.03 0.27 -0.75 4.34 3.88 1ni9A1 ALA 211 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.42 1ni9A1 PRO 212 HA -0.03 0.14 0.49 -0.51 4.44 4.53 1ni9A1 PRO 212 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.20 1ni9A1 PRO 212 HB3 -0.06 0.09 0.10 -0.04 2.02 2.11 1ni9A1 PRO 212 HG2 -0.05 -0.00 0.05 -0.04 2.03 1.99 1ni9A1 PRO 212 HG3 -0.04 0.32 -0.01 -0.04 2.03 2.26 1ni9A1 PRO 212 HD2 -0.06 -0.05 0.11 -0.04 3.68 3.64 1ni9A1 PRO 212 HD3 -0.04 0.29 0.20 -0.04 3.65 4.06 1ni9A1 GLU 213 H -0.03 0.13 -0.38 -0.55 8.60 7.76 1ni9A1 GLU 213 HA -0.02 0.05 0.27 -0.75 4.29 3.84 1ni9A1 GLU 213 HB2 -0.02 0.17 0.04 -0.04 2.09 2.23 1ni9A1 GLU 213 HB3 -0.01 0.00 0.01 -0.04 1.99 1.95 1ni9A1 GLU 213 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1ni9A1 GLU 213 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.28 1ni9A1 GLY 214 H -0.01 0.37 -0.34 -0.55 8.43 7.91 1ni9A1 GLY 214 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 1ni9A1 GLY 214 HA3 0.01 0.10 0.20 -0.51 4.01 3.80 1ni9A1 VAL 215 H 0.02 0.53 -0.15 -0.55 8.24 8.09 1ni9A1 VAL 215 HA 0.08 -0.00 0.33 -0.75 4.13 3.78 1ni9A1 VAL 215 HB 0.01 0.13 0.14 -0.04 2.12 2.36 1ni9A1 VAL 215 HG13 0.19 0.09 -0.02 -0.04 0.97 1.18 1ni9A1 VAL 215 HG23 0.04 0.06 -0.02 -0.04 0.95 0.98 1ni9A1 VAL 216 H 0.02 0.41 -0.30 -0.55 8.24 7.82 1ni9A1 VAL 216 HA 0.17 0.04 0.26 -0.75 4.13 3.85 1ni9A1 VAL 216 HB 0.03 0.08 0.07 -0.04 2.12 2.26 1ni9A1 VAL 216 HG13 0.20 -0.02 -0.22 -0.04 0.97 0.88 1ni9A1 VAL 216 HG23 -0.16 0.05 -0.09 -0.04 0.95 0.72 1ni9A1 SER 217 H 0.04 0.54 -0.18 -0.55 8.46 8.32 1ni9A1 SER 217 HA -0.03 -0.03 0.33 -0.75 4.49 4.00 1ni9A1 SER 217 HB2 0.01 0.15 0.02 -0.04 3.95 4.08 1ni9A1 SER 217 HB3 -0.02 -0.02 -0.12 -0.04 3.93 3.73 1ni9A1 ALA 218 H 0.05 0.67 -0.25 -0.55 8.40 8.33 1ni9A1 ALA 218 HA 0.02 -0.03 0.26 -0.75 4.34 3.83 1ni9A1 ALA 218 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 1ni9A1 ALA 219 H 0.19 0.48 -0.37 -0.55 8.40 8.15 1ni9A1 ALA 219 HA 0.12 0.03 0.37 -0.75 4.34 4.11 1ni9A1 ALA 219 HB3 0.52 0.03 0.02 -0.04 1.41 1.94 1ni9A1 VAL 220 H -0.20 0.42 -0.18 -0.55 8.24 7.74 1ni9A1 VAL 220 HA -0.46 0.05 0.47 -0.75 4.13 3.43 1ni9A1 VAL 220 HB -1.97 -0.03 -0.01 -0.04 2.12 0.07 1ni9A1 VAL 220 HG13 -0.29 0.04 -0.13 -0.04 0.97 0.54 1ni9A1 VAL 220 HG23 -0.56 -0.01 -0.08 -0.04 0.95 0.26 1ni9A1 ILE 221 H -0.10 0.58 -0.21 -0.55 8.25 7.97 1ni9A1 ILE 221 HA -0.07 0.06 0.29 -0.75 4.18 3.71 1ni9A1 ILE 221 HB -0.02 0.04 -0.03 -0.04 1.89 1.84 1ni9A1 ILE 221 HG12 -0.04 0.05 -0.14 -0.04 1.49 1.32 1ni9A1 ILE 221 HG13 -0.07 -0.01 -0.14 -0.04 1.21 0.96 1ni9A1 ILE 221 HG23 -0.01 0.02 -0.42 -0.04 0.93 0.48 1ni9A1 ILE 221 HD13 -0.02 -0.04 -0.33 -0.04 0.88 0.45 1ni9A1 ARG 222 H -0.01 0.70 -0.12 -0.55 8.46 8.48 1ni9A1 ARG 222 HA -0.00 0.06 0.52 -0.75 4.34 4.16 1ni9A1 ARG 222 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1ni9A1 ARG 222 HB3 0.02 0.07 0.09 -0.04 1.80 1.93 1ni9A1 ARG 222 HG2 0.01 0.01 -0.20 -0.04 1.67 1.45 1ni9A1 ARG 222 HG3 0.00 -0.05 0.01 -0.04 1.67 1.59 1ni9A1 ARG 222 HD2 0.00 0.11 -0.12 -0.04 3.22 3.18 1ni9A1 ARG 222 HD3 0.00 0.13 -0.27 -0.04 3.22 3.04 1ni9A1 ALA 223 H -0.00 0.43 -0.21 -0.55 8.40 8.07 1ni9A1 ALA 223 HA 0.02 0.05 0.54 -0.75 4.34 4.19 1ni9A1 ALA 223 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 1ni9A1 LEU 224 H -0.04 0.30 -0.43 -0.55 8.37 7.66 1ni9A1 LEU 224 HA -0.01 0.10 0.60 -0.75 4.35 4.28 1ni9A1 LEU 224 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1ni9A1 LEU 224 HB3 -0.03 0.09 0.06 -0.04 1.64 1.72 1ni9A1 LEU 224 HG -0.06 -0.04 -0.16 -0.04 1.64 1.34 1ni9A1 LEU 224 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.61 1ni9A1 LEU 224 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 1ni9A1 ASP 225 H -0.01 0.33 -0.39 -0.55 8.40 7.78 1ni9A1 ASP 225 HA -0.00 0.04 0.40 -0.75 4.63 4.31 1ni9A1 ASP 225 HB2 -0.00 -0.01 -0.14 -0.04 2.71 2.51 1ni9A1 ASP 225 HB3 -0.00 0.06 0.30 -0.04 2.70 3.01 1ni9A1 GLY 226 H -0.02 0.36 -0.16 -0.55 8.43 8.06 1ni9A1 GLY 226 HA2 -0.00 0.07 0.47 -0.51 4.01 4.03 1ni9A1 GLY 226 HA3 -0.01 0.07 0.37 -0.51 4.01 3.94 1ni9A1 ASP 227 H -0.00 0.72 0.19 -0.55 8.40 8.76 1ni9A1 ASP 227 HA 0.00 0.11 0.69 -0.75 4.63 4.68 1ni9A1 ASP 227 HB2 0.00 0.05 -0.28 -0.04 2.71 2.45 1ni9A1 ASP 227 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.56 1ni9A1 MET 228 H 0.01 0.21 0.21 -0.55 8.47 8.35 1ni9A1 MET 228 HA 0.02 0.43 0.85 -0.75 4.52 5.06 1ni9A1 MET 228 HB2 0.01 0.05 -0.28 -0.04 2.15 1.89 1ni9A1 MET 228 HB3 0.01 -0.08 -0.05 -0.04 2.03 1.87 1ni9A1 MET 228 HG2 0.01 -0.03 -0.29 -0.04 2.63 2.29 1ni9A1 MET 228 HG3 0.01 0.08 -0.09 -0.04 2.56 2.52 1ni9A1 MET 228 HE3 0.01 -0.00 -0.23 -0.04 2.10 1.83 1ni9A1 ASN 229 H 0.02 0.46 0.31 -0.55 8.53 8.78 1ni9A1 ASN 229 HA 0.02 0.32 0.54 -0.75 4.76 4.88 1ni9A1 ASN 229 HB2 0.03 -0.05 0.02 -0.04 2.88 2.83 1ni9A1 ASN 229 HB3 0.03 0.02 -0.07 -0.04 2.79 2.73 1ni9A1 ASN 229 HD21 0.01 -0.02 0.04 -0.04 7.03 7.03 1ni9A1 ASN 229 HD22 0.02 0.48 0.41 -0.04 7.74 8.61 1ni9A1 GLY 230 H 0.02 0.61 0.30 -0.55 8.43 8.81 1ni9A1 GLY 230 HA2 0.01 0.41 1.03 -0.51 4.01 4.95 1ni9A1 GLY 230 HA3 0.01 -0.02 0.24 -0.51 4.01 3.72 1ni9A1 ARG 231 H 0.01 0.58 0.30 -0.55 8.46 8.80 1ni9A1 ARG 231 HA 0.02 0.33 0.89 -0.75 4.34 4.84 1ni9A1 ARG 231 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 1ni9A1 ARG 231 HB3 0.03 -0.14 0.16 -0.04 1.80 1.81 1ni9A1 ARG 231 HG2 0.02 0.09 -0.15 -0.04 1.67 1.59 1ni9A1 ARG 231 HG3 0.02 0.14 -0.08 -0.04 1.67 1.72 1ni9A1 ARG 231 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 1ni9A1 ARG 231 HD3 0.02 0.05 0.00 -0.04 3.22 3.25 1ni9A1 LEU 232 H 0.02 0.30 0.03 -0.55 8.37 8.17 1ni9A1 LEU 232 HA 0.04 0.25 0.76 -0.75 4.35 4.64 1ni9A1 LEU 232 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.60 1ni9A1 LEU 232 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.53 1ni9A1 LEU 232 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 1ni9A1 LEU 232 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 1ni9A1 LEU 232 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1ni9A1 LEU 233 H 0.07 0.54 0.13 -0.55 8.37 8.57 1ni9A1 LEU 233 HA 0.03 0.12 0.80 -0.75 4.35 4.56 1ni9A1 LEU 233 HB2 0.09 -0.10 0.01 -0.04 1.64 1.60 1ni9A1 LEU 233 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 1ni9A1 LEU 233 HG 0.03 0.14 -0.34 -0.04 1.64 1.43 1ni9A1 LEU 233 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1ni9A1 LEU 233 HD23 0.02 0.03 -0.10 -0.04 0.89 0.79 1ni9A1 ALA 234 H 0.03 0.14 0.02 -0.55 8.40 8.05 1ni9A1 ALA 234 HA 0.06 0.16 0.56 -0.75 4.34 4.37 1ni9A1 ALA 234 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1ni9A1 GLY 260 HA2 0.01 -0.09 0.21 -0.51 4.01 3.64 1ni9A1 GLY 260 HA3 0.01 -0.02 0.19 -0.51 4.01 3.68 1ni9A1 ILE 261 H 0.01 -0.13 0.12 -0.55 8.25 7.70 1ni9A1 ILE 261 HA 0.01 0.18 0.39 -0.75 4.18 4.00 1ni9A1 ILE 261 HB 0.01 -0.00 0.04 -0.04 1.89 1.90 1ni9A1 ILE 261 HG12 0.01 0.06 0.07 -0.04 1.49 1.59 1ni9A1 ILE 261 HG13 0.01 0.02 -0.01 -0.04 1.21 1.19 1ni9A1 ILE 261 HG23 0.01 0.00 -0.16 -0.04 0.93 0.75 1ni9A1 ILE 261 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1ni9A1 GLU 262 H 0.01 0.13 0.31 -0.55 8.60 8.51 1ni9A1 GLU 262 HA 0.01 0.04 -0.75 -0.75 4.29 2.83 1ni9A1 ALA 263 H 0.02 0.13 0.21 -0.55 8.40 8.20 1ni9A1 ALA 263 HA 0.02 0.03 0.34 -0.75 4.34 3.97 1ni9A1 ALA 263 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1ni9A1 GLY 264 H 0.02 0.41 0.25 -0.55 8.43 8.56 1ni9A1 GLY 264 HA2 0.02 0.00 0.38 -0.51 4.01 3.90 1ni9A1 GLY 264 HA3 0.01 0.14 0.80 -0.51 4.01 4.45 1ni9A1 LYS 265 H 0.02 0.35 -0.03 -0.55 8.42 8.20 1ni9A1 LYS 265 HA 0.01 -0.00 0.36 -0.75 4.32 3.94 1ni9A1 LYS 265 HB2 0.01 0.04 0.05 -0.04 1.87 1.94 1ni9A1 LYS 265 HB3 0.01 0.01 0.12 -0.04 1.79 1.90 1ni9A1 LYS 265 HG2 0.02 0.04 0.11 -0.04 1.46 1.59 1ni9A1 LYS 265 HG3 0.02 -0.01 -0.38 -0.04 1.46 1.05 1ni9A1 LYS 265 HD2 0.01 -0.23 0.08 -0.04 1.69 1.51 1ni9A1 LYS 265 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1ni9A1 LYS 265 HE2 0.01 0.07 -0.13 -0.04 2.99 2.90 1ni9A1 LYS 265 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.92 1ni9A1 VAL 266 H 0.01 0.10 0.21 -0.55 8.24 8.01 1ni9A1 VAL 266 HA 0.02 0.24 0.96 -0.75 4.13 4.60 1ni9A1 VAL 266 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 1ni9A1 VAL 266 HG13 0.02 -0.05 -0.16 -0.04 0.97 0.74 1ni9A1 VAL 266 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1ni9A1 LEU 267 H 0.02 0.93 0.39 -0.55 8.37 9.16 1ni9A1 LEU 267 HA 0.02 0.11 0.89 -0.75 4.35 4.61 1ni9A1 LEU 267 HB2 0.02 -0.09 0.15 -0.04 1.64 1.68 1ni9A1 LEU 267 HB3 0.02 0.08 -0.10 -0.04 1.64 1.60 1ni9A1 LEU 267 HG 0.02 0.01 -0.22 -0.04 1.64 1.40 1ni9A1 LEU 267 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1ni9A1 LEU 267 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1ni9A1 ARG 268 H 0.01 0.17 0.12 -0.55 8.46 8.21 1ni9A1 ARG 268 HA 0.01 0.15 0.65 -0.75 4.34 4.40 1ni9A1 ARG 268 HB2 0.01 -0.07 0.01 -0.04 1.90 1.81 1ni9A1 ARG 268 HB3 0.01 -0.00 0.14 -0.04 1.80 1.90 1ni9A1 ARG 268 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 1ni9A1 ARG 268 HG3 0.01 0.06 0.04 -0.04 1.67 1.73 1ni9A1 ARG 268 HD2 0.01 0.06 0.04 -0.04 3.22 3.29 1ni9A1 ARG 268 HD3 0.01 -0.07 -0.14 -0.04 3.22 2.98 1ni9A1 LEU 269 H 0.01 0.22 0.28 -0.55 8.37 8.34 1ni9A1 LEU 269 HA 0.02 0.05 0.34 -0.75 4.35 4.00 1ni9A1 LEU 269 HB2 0.01 -0.02 0.28 -0.04 1.64 1.87 1ni9A1 LEU 269 HB3 0.01 -0.04 0.18 -0.04 1.64 1.75 1ni9A1 LEU 269 HG 0.01 0.07 -0.20 -0.04 1.64 1.48 1ni9A1 LEU 269 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1ni9A1 LEU 269 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 1ni9A1 GLY 270 H 0.01 0.06 -0.10 -0.55 8.43 7.85 1ni9A1 GLY 270 HA2 0.01 0.43 0.37 -0.51 4.01 4.30 1ni9A1 GLY 270 HA3 0.01 0.01 0.23 -0.51 4.01 3.75 1ni9A1 ASP 271 H 0.02 0.19 -0.58 -0.55 8.40 7.48 1ni9A1 ASP 271 HA 0.01 0.15 0.57 -0.75 4.63 4.61 1ni9A1 ASP 271 HB2 0.02 0.08 -0.00 -0.04 2.71 2.76 1ni9A1 ASP 271 HB3 0.02 0.02 0.00 -0.04 2.70 2.70 1ni9A1 MET 272 H 0.03 0.30 -0.28 -0.55 8.47 7.96 1ni9A1 MET 272 HA 0.05 0.09 0.81 -0.75 4.52 4.72 1ni9A1 MET 272 HB2 0.04 0.10 0.02 -0.04 2.15 2.27 1ni9A1 MET 272 HB3 0.06 -0.07 -0.09 -0.04 2.03 1.88 1ni9A1 MET 272 HG2 0.03 -0.01 -0.16 -0.04 2.63 2.45 1ni9A1 MET 272 HG3 0.03 0.01 -0.23 -0.04 2.56 2.33 1ni9A1 MET 272 HE3 0.02 0.02 -0.40 -0.04 2.10 1.70 1ni9A1 ALA 273 H 0.04 0.68 0.13 -0.55 8.40 8.71 1ni9A1 ALA 273 HA 0.04 0.15 0.79 -0.75 4.34 4.56 1ni9A1 ALA 273 HB3 0.04 -0.03 -0.15 -0.04 1.41 1.23 1ni9A1 ARG 274 H -0.05 0.86 0.11 -0.55 8.46 8.83 1ni9A1 ARG 274 HA -0.01 0.25 0.15 -0.75 4.34 3.97 1ni9A1 ARG 274 HB2 -0.04 0.11 -0.08 -0.04 1.90 1.86 1ni9A1 ARG 274 HB3 -0.02 -0.09 0.03 -0.04 1.80 1.68 1ni9A1 ARG 274 HG2 0.01 0.12 -0.26 -0.04 1.67 1.50 1ni9A1 ARG 274 HG3 0.01 -0.02 -0.38 -0.04 1.67 1.24 1ni9A1 ARG 274 HD2 0.01 0.13 -0.12 -0.04 3.22 3.20 1ni9A1 ARG 274 HD3 0.00 -0.09 -0.05 -0.04 3.22 3.04 1ni9A1 SER 275 H -0.06 0.26 -0.21 -0.55 8.46 7.91 1ni9A1 SER 275 HA -0.03 0.13 0.65 -0.75 4.49 4.49 1ni9A1 SER 275 HB2 -0.06 0.16 -0.22 -0.04 3.95 3.80 1ni9A1 SER 275 HB3 -0.10 -0.02 -0.07 -0.04 3.93 3.70 1ni9A1 ASP 276 H -0.01 0.18 0.07 -0.55 8.40 8.09 1ni9A1 ASP 276 HA 0.00 0.23 0.73 -0.75 4.63 4.84 1ni9A1 ASP 276 HB2 -0.00 -0.07 0.04 -0.04 2.71 2.64 1ni9A1 ASP 276 HB3 0.01 0.03 -0.13 -0.04 2.70 2.56 1ni9A1 ASN 277 H -0.02 0.06 -0.23 -0.55 8.53 7.80 1ni9A1 ASN 277 HA 0.03 0.15 0.80 -0.75 4.76 4.99 1ni9A1 ASN 277 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 1ni9A1 ASN 277 HB3 0.02 -0.10 0.26 -0.04 2.79 2.92 1ni9A1 ASN 277 HD21 0.12 0.63 0.10 -0.04 7.03 7.84 1ni9A1 ASN 277 HD22 0.12 -0.16 0.12 -0.04 7.74 7.78 1ni9A1 VAL 278 H 0.03 0.42 -0.09 -0.55 8.24 8.05 1ni9A1 VAL 278 HA -0.03 0.26 1.00 -0.75 4.13 4.61 1ni9A1 VAL 278 HB 0.10 0.00 -0.08 -0.04 2.12 2.10 1ni9A1 VAL 278 HG13 0.07 -0.01 -0.29 -0.04 0.97 0.70 1ni9A1 VAL 278 HG23 -0.18 -0.01 -0.27 -0.04 0.95 0.45 1ni9A1 ILE 279 H -0.03 0.78 0.40 -0.55 8.25 8.86 1ni9A1 ILE 279 HA 0.14 0.30 1.09 -0.75 4.18 4.95 1ni9A1 ILE 279 HB 0.14 -0.02 0.11 -0.04 1.89 2.07 1ni9A1 ILE 279 HG12 0.13 0.01 0.05 -0.04 1.49 1.64 1ni9A1 ILE 279 HG13 0.11 -0.05 -0.32 -0.04 1.21 0.90 1ni9A1 ILE 279 HG23 0.21 0.00 -0.21 -0.04 0.93 0.89 1ni9A1 ILE 279 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.87 1ni9A1 PHE 280 H 0.26 0.66 0.35 -0.55 8.34 9.05 1ni9A1 PHE 280 HA 0.02 0.28 1.11 -0.75 4.62 5.27 1ni9A1 PHE 280 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 1ni9A1 PHE 280 HB3 0.03 0.00 -0.06 -0.04 3.06 2.98 1ni9A1 PHE 280 HD2 0.03 -0.01 -0.24 -0.04 7.28 7.02 1ni9A1 PHE 280 HE2 0.06 -0.05 -0.28 -0.04 7.38 7.08 1ni9A1 PHE 280 HZ 0.10 0.17 -0.03 -0.04 7.32 7.52 1ni9A1 SER 281 H 0.00 0.78 0.40 -0.55 8.46 9.09 1ni9A1 SER 281 HA 0.11 0.34 0.86 -0.75 4.49 5.04 1ni9A1 SER 281 HB2 0.11 -0.03 -0.20 -0.04 3.95 3.79 1ni9A1 SER 281 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.91 1ni9A1 ALA 282 H 0.08 0.55 0.25 -0.55 8.40 8.73 1ni9A1 ALA 282 HA 0.06 0.35 1.03 -0.75 4.34 5.03 1ni9A1 ALA 282 HB3 0.08 -0.02 -0.06 -0.04 1.41 1.37 1ni9A1 THR 283 H 0.03 0.66 0.33 -0.55 8.28 8.75 1ni9A1 THR 283 HA 0.02 0.26 1.14 -0.75 4.39 5.05 1ni9A1 THR 283 HB 0.01 0.03 -0.06 -0.04 4.32 4.26 1ni9A1 THR 283 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.05 1ni9A1 GLY 284 H 0.00 0.57 0.28 -0.55 8.43 8.74 1ni9A1 GLY 284 HA2 0.01 -0.01 0.50 -0.51 4.01 4.00 1ni9A1 GLY 284 HA3 -0.00 0.38 0.24 -0.51 4.01 4.11 1ni9A1 ILE 285 H 0.02 0.54 0.30 -0.55 8.25 8.55 1ni9A1 ILE 285 HA 0.00 0.11 0.84 -0.75 4.18 4.38 1ni9A1 ILE 285 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 1ni9A1 ILE 285 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1ni9A1 ILE 285 HG13 0.03 -0.01 -0.14 -0.04 1.21 1.04 1ni9A1 ILE 285 HG23 0.11 0.03 -0.03 -0.04 0.93 1.00 1ni9A1 ILE 285 HD13 0.05 0.02 -0.19 -0.04 0.88 0.71 1ni9A1 THR 286 H 0.03 0.22 0.22 -0.55 8.28 8.20 1ni9A1 THR 286 HA 0.02 0.19 0.98 -0.75 4.39 4.82 1ni9A1 THR 286 HB 0.03 -0.09 0.18 -0.04 4.32 4.40 1ni9A1 THR 286 HG23 0.05 0.04 -0.07 -0.04 1.22 1.20 1ni9A1 LYS 287 H 0.01 0.16 0.19 -0.55 8.42 8.23 1ni9A1 LYS 287 HA 0.01 0.09 0.51 -0.75 4.32 4.17 1ni9A1 LYS 287 HB2 0.01 -0.00 0.18 -0.04 1.87 2.01 1ni9A1 LYS 287 HB3 0.01 -0.01 0.15 -0.04 1.79 1.89 1ni9A1 LYS 287 HG2 0.01 0.07 -0.13 -0.04 1.46 1.38 1ni9A1 LYS 287 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1ni9A1 LYS 287 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1ni9A1 LYS 287 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1ni9A1 LYS 287 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1ni9A1 LYS 287 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.86 1ni9A1 GLY 288 H 0.01 0.66 0.33 -0.55 8.43 8.89 1ni9A1 GLY 288 HA2 0.02 0.12 0.47 -0.51 4.01 4.10 1ni9A1 GLY 288 HA3 0.02 -0.05 0.46 -0.51 4.01 3.93 1ni9A1 ASP 289 H 0.02 0.11 0.09 -0.55 8.40 8.08 1ni9A1 ASP 289 HA 0.03 0.13 0.33 -0.75 4.63 4.37 1ni9A1 ASP 289 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 1ni9A1 ASP 289 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 1ni9A1 LEU 290 H 0.02 -0.12 -0.43 -0.55 8.37 7.29 1ni9A1 LEU 290 HA 0.01 0.27 0.80 -0.75 4.35 4.68 1ni9A1 LEU 290 HB2 0.02 -0.05 -0.11 -0.04 1.64 1.45 1ni9A1 LEU 290 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.50 1ni9A1 LEU 290 HG 0.02 0.02 -0.22 -0.04 1.64 1.41 1ni9A1 LEU 290 HD13 0.01 0.03 -0.09 -0.04 0.93 0.83 1ni9A1 LEU 290 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1ni9A1 LEU 291 H 0.01 0.01 -0.02 -0.55 8.37 7.83 1ni9A1 LEU 291 HA 0.01 0.19 0.80 -0.75 4.35 4.60 1ni9A1 LEU 291 HB2 0.01 -0.08 -0.10 -0.04 1.64 1.44 1ni9A1 LEU 291 HB3 0.01 0.20 -0.03 -0.04 1.64 1.78 1ni9A1 LEU 291 HG 0.02 -0.08 -0.56 -0.04 1.64 0.97 1ni9A1 LEU 291 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.67 1ni9A1 LEU 291 HD23 0.02 0.04 -0.24 -0.04 0.89 0.66 1ni9A1 GLU 292 H 0.00 0.13 0.07 -0.55 8.60 8.26 1ni9A1 GLU 292 HA 0.00 -0.02 0.61 -0.75 4.29 4.12 1ni9A1 GLU 292 HB2 -0.01 0.00 0.00 -0.04 2.09 2.04 1ni9A1 GLU 292 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 1ni9A1 GLU 292 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.28 1ni9A1 GLU 292 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 1ni9A1 GLY 293 H -0.01 -0.03 -0.06 -0.55 8.43 7.79 1ni9A1 GLY 293 HA2 -0.02 0.09 -0.16 -0.51 4.01 3.40 1ni9A1 GLY 293 HA3 -0.01 -0.07 -0.02 -0.51 4.01 3.40 1ni9A1 ILE 294 H -0.11 0.44 0.08 -0.55 8.25 8.11 1ni9A1 ILE 294 HA -0.16 0.22 0.64 -0.75 4.18 4.12 1ni9A1 ILE 294 HB -0.55 -0.01 0.16 -0.04 1.89 1.45 1ni9A1 ILE 294 HG12 -0.23 -0.02 0.07 -0.04 1.49 1.27 1ni9A1 ILE 294 HG13 -0.19 0.16 0.18 -0.04 1.21 1.32 1ni9A1 ILE 294 HG23 -0.71 -0.03 -0.21 -0.04 0.93 -0.06 1ni9A1 ILE 294 HD13 -0.40 -0.03 -0.13 -0.04 0.88 0.28 1ni9A1 SER 295 H -0.10 0.48 0.33 -0.55 8.46 8.63 1ni9A1 SER 295 HA -0.04 0.12 0.88 -0.75 4.49 4.69 1ni9A1 SER 295 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 1ni9A1 SER 295 HB3 -0.03 0.10 -0.09 -0.04 3.93 3.86 1ni9A1 ARG 296 H -0.01 0.16 0.14 -0.55 8.46 8.20 1ni9A1 ARG 296 HA -0.01 0.35 0.89 -0.75 4.34 4.81 1ni9A1 ARG 296 HB2 0.02 -0.02 -0.04 -0.04 1.90 1.81 1ni9A1 ARG 296 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 1ni9A1 ARG 296 HG2 0.02 0.09 -0.21 -0.04 1.67 1.53 1ni9A1 ARG 296 HG3 0.02 -0.03 -0.25 -0.04 1.67 1.38 1ni9A1 ARG 296 HD2 0.03 0.08 -0.06 -0.04 3.22 3.23 1ni9A1 ARG 296 HD3 0.06 -0.05 -0.09 -0.04 3.22 3.10 1ni9A1 LYS 297 H 0.00 0.63 0.05 -0.55 8.42 8.55 1ni9A1 LYS 297 HA 0.01 0.06 0.59 -0.75 4.32 4.22 1ni9A1 LYS 297 HB2 -0.00 0.05 -0.05 -0.04 1.87 1.83 1ni9A1 LYS 297 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1ni9A1 LYS 297 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1ni9A1 LYS 297 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 1ni9A1 GLY 298 H 0.01 0.15 0.04 -0.55 8.43 8.09 1ni9A1 GLY 298 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1ni9A1 GLY 298 HA3 0.02 0.02 0.50 -0.51 4.01 4.04 1ni9A1 ASN 299 H 0.04 0.12 0.19 -0.55 8.53 8.32 1ni9A1 ASN 299 HA 0.04 0.23 0.89 -0.75 4.76 5.17 1ni9A1 ASN 299 HB2 0.07 0.13 0.25 -0.04 2.88 3.28 1ni9A1 ASN 299 HB3 0.04 0.04 0.05 -0.04 2.79 2.89 1ni9A1 ASN 299 HD21 0.03 -0.04 0.03 -0.04 7.03 7.02 1ni9A1 ASN 299 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 1ni9A1 ILE 300 H 0.03 0.50 -0.23 -0.55 8.25 8.00 1ni9A1 ILE 300 HA 0.01 0.30 1.25 -0.75 4.18 4.98 1ni9A1 ILE 300 HB 0.01 0.05 0.16 -0.04 1.89 2.07 1ni9A1 ILE 300 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 1ni9A1 ILE 300 HG13 0.10 -0.06 -0.48 -0.04 1.21 0.73 1ni9A1 ILE 300 HG23 -0.08 -0.01 -0.23 -0.04 0.93 0.57 1ni9A1 ILE 300 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.87 1ni9A1 ALA 301 H -0.01 0.64 0.29 -0.55 8.40 8.76 1ni9A1 ALA 301 HA -0.04 0.33 1.02 -0.75 4.34 4.89 1ni9A1 ALA 301 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.25 1ni9A1 THR 302 H -0.05 0.68 0.37 -0.55 8.28 8.73 1ni9A1 THR 302 HA 0.00 0.39 1.05 -0.75 4.39 5.08 1ni9A1 THR 302 HB -0.03 -0.04 0.16 -0.04 4.32 4.37 1ni9A1 THR 302 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 1ni9A1 THR 303 H 0.05 0.50 0.33 -0.55 8.28 8.62 1ni9A1 THR 303 HA -0.06 0.20 0.88 -0.75 4.39 4.66 1ni9A1 THR 303 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 1ni9A1 THR 303 HG23 -0.15 0.02 -0.08 -0.04 1.22 0.97 1ni9A1 GLU 304 H -0.02 0.32 0.13 -0.55 8.60 8.48 1ni9A1 GLU 304 HA 0.00 0.24 0.97 -0.75 4.29 4.74 1ni9A1 GLU 304 HB2 -0.01 0.00 -0.13 -0.04 2.09 1.91 1ni9A1 GLU 304 HB3 -0.01 0.06 0.12 -0.04 1.99 2.13 1ni9A1 GLU 304 HG2 0.01 -0.00 -0.20 -0.04 2.34 2.10 1ni9A1 GLU 304 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 1ni9A1 THR 305 H 0.02 0.59 0.30 -0.55 8.28 8.63 1ni9A1 THR 305 HA 0.03 0.29 1.18 -0.75 4.39 5.13 1ni9A1 THR 305 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1ni9A1 THR 305 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.96 1ni9A1 LEU 306 H 0.04 0.59 0.35 -0.55 8.37 8.80 1ni9A1 LEU 306 HA 0.03 0.31 1.11 -0.75 4.35 5.06 1ni9A1 LEU 306 HB2 0.04 -0.03 0.17 -0.04 1.64 1.78 1ni9A1 LEU 306 HB3 0.05 -0.01 -0.12 -0.04 1.64 1.51 1ni9A1 LEU 306 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 1ni9A1 LEU 306 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 1ni9A1 LEU 306 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1ni9A1 LEU 307 H 0.05 0.63 0.24 -0.55 8.37 8.74 1ni9A1 LEU 307 HA 0.10 0.29 1.00 -0.75 4.35 4.98 1ni9A1 LEU 307 HB2 0.06 0.00 -0.16 -0.04 1.64 1.50 1ni9A1 LEU 307 HB3 0.05 0.00 0.09 -0.04 1.64 1.74 1ni9A1 LEU 307 HG 0.08 0.00 -0.24 -0.04 1.64 1.43 1ni9A1 LEU 307 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 1ni9A1 LEU 307 HD23 0.04 -0.05 -0.23 -0.04 0.89 0.62 1ni9A1 ILE 308 H 0.14 0.72 0.34 -0.55 8.25 8.90 1ni9A1 ILE 308 HA 0.06 0.33 1.03 -0.75 4.18 4.85 1ni9A1 ILE 308 HB 0.15 -0.10 0.16 -0.04 1.89 2.06 1ni9A1 ILE 308 HG12 0.02 0.11 -0.08 -0.04 1.49 1.50 1ni9A1 ILE 308 HG13 0.05 -0.13 -0.37 -0.04 1.21 0.71 1ni9A1 ILE 308 HG23 0.03 0.03 -0.21 -0.04 0.93 0.75 1ni9A1 ILE 308 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.69 1ni9A1 ARG 309 H 0.06 0.58 0.26 -0.55 8.46 8.81 1ni9A1 ARG 309 HA 0.09 0.19 1.14 -0.75 4.34 5.01 1ni9A1 ARG 309 HB2 0.06 0.00 0.01 -0.04 1.90 1.93 1ni9A1 ARG 309 HB3 0.05 0.00 0.18 -0.04 1.80 1.98 1ni9A1 ARG 309 HG2 0.05 -0.26 -0.04 -0.04 1.67 1.38 1ni9A1 ARG 309 HG3 0.07 0.00 0.08 -0.04 1.67 1.78 1ni9A1 ARG 309 HD2 0.05 0.00 0.04 -0.04 3.22 3.27 1ni9A1 ARG 309 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1ni9A1 GLY 310 H 0.09 0.69 0.37 -0.55 8.43 9.02 1ni9A1 GLY 310 HA2 0.04 0.29 0.59 -0.51 4.01 4.42 1ni9A1 GLY 310 HA3 0.06 0.06 0.51 -0.51 4.01 4.12 1ni9A1 LYS 311 H 0.04 -0.03 0.00 -0.55 8.42 7.88 1ni9A1 LYS 311 HA 0.02 0.11 0.32 -0.75 4.32 4.01 1ni9A1 LYS 311 HB2 0.04 -0.05 0.06 -0.04 1.87 1.87 1ni9A1 LYS 311 HB3 0.04 -0.09 0.10 -0.04 1.79 1.80 1ni9A1 LYS 311 HG2 0.02 0.02 -0.15 -0.04 1.46 1.31 1ni9A1 LYS 311 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 1ni9A1 LYS 311 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1ni9A1 LYS 311 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.64 1ni9A1 LYS 311 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1ni9A1 LYS 311 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1ni9A1 SER 312 H 0.03 -0.03 -0.14 -0.55 8.46 7.77 1ni9A1 SER 312 HA 0.01 0.17 0.69 -0.75 4.49 4.62 1ni9A1 SER 312 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1ni9A1 SER 312 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 1ni9A1 ARG 313 H 0.02 0.10 -0.34 -0.55 8.46 7.70 1ni9A1 ARG 313 HA 0.02 0.24 0.47 -0.75 4.34 4.31 1ni9A1 ARG 313 HB2 0.01 0.00 -0.28 -0.04 1.90 1.59 1ni9A1 ARG 313 HB3 0.01 0.00 0.25 -0.04 1.80 2.01 1ni9A1 ARG 313 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1ni9A1 ARG 313 HG3 0.01 0.41 0.15 -0.04 1.67 2.20 1ni9A1 ARG 313 HD2 0.00 -0.01 -0.15 -0.04 3.22 3.02 1ni9A1 ARG 313 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1ni9A1 THR 314 H 0.03 0.28 0.18 -0.55 8.28 8.22 1ni9A1 THR 314 HA 0.02 0.28 1.01 -0.75 4.39 4.94 1ni9A1 THR 314 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 1ni9A1 THR 314 HG23 0.02 0.01 -0.20 -0.04 1.22 1.00 1ni9A1 ILE 315 H 0.02 0.28 0.20 -0.55 8.25 8.20 1ni9A1 ILE 315 HA 0.03 0.18 1.02 -0.75 4.18 4.66 1ni9A1 ILE 315 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 1ni9A1 ILE 315 HG12 0.01 0.02 -0.19 -0.04 1.49 1.29 1ni9A1 ILE 315 HG13 0.01 -0.05 -0.41 -0.04 1.21 0.72 1ni9A1 ILE 315 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1ni9A1 ILE 315 HD13 0.00 0.02 -0.03 -0.04 0.88 0.84 1ni9A1 ARG 316 H 0.03 0.51 0.31 -0.55 8.46 8.76 1ni9A1 ARG 316 HA 0.02 0.20 0.99 -0.75 4.34 4.80 1ni9A1 ARG 316 HB2 0.03 -0.01 0.05 -0.04 1.90 1.93 1ni9A1 ARG 316 HB3 0.02 0.03 -0.09 -0.04 1.80 1.71 1ni9A1 ARG 316 HG2 0.02 0.07 -0.04 -0.04 1.67 1.67 1ni9A1 ARG 316 HG3 0.02 -0.05 -0.32 -0.04 1.67 1.29 1ni9A1 ARG 316 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 1ni9A1 ARG 316 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 1ni9A1 ARG 317 H 0.01 0.23 0.17 -0.55 8.46 8.33 1ni9A1 ARG 317 HA 0.02 0.34 1.06 -0.75 4.34 5.00 1ni9A1 ARG 317 HB2 0.01 0.00 0.19 -0.04 1.90 2.06 1ni9A1 ARG 317 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 1ni9A1 ARG 317 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 1ni9A1 ARG 317 HG3 0.01 -0.03 -0.19 -0.04 1.67 1.42 1ni9A1 ARG 317 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1ni9A1 ARG 317 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1ni9A1 ILE 318 H 0.02 0.73 0.29 -0.55 8.25 8.75 1ni9A1 ILE 318 HA 0.01 0.16 0.95 -0.75 4.18 4.54 1ni9A1 ILE 318 HB 0.02 -0.03 0.05 -0.04 1.89 1.89 1ni9A1 ILE 318 HG12 0.01 0.04 -0.10 -0.04 1.49 1.41 1ni9A1 ILE 318 HG13 0.02 -0.06 -0.40 -0.04 1.21 0.73 1ni9A1 ILE 318 HG23 0.01 -0.00 -0.26 -0.04 0.93 0.63 1ni9A1 ILE 318 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1ni9A1 GLN 319 H -0.00 0.22 0.09 -0.55 8.47 8.24 1ni9A1 GLN 319 HA 0.00 0.49 0.99 -0.75 4.36 5.09 1ni9A1 GLN 319 HB2 -0.00 -0.03 -0.02 -0.04 2.15 2.05 1ni9A1 GLN 319 HB3 -0.01 -0.04 0.18 -0.04 2.02 2.11 1ni9A1 GLN 319 HG2 -0.02 -0.04 -0.16 -0.04 2.40 2.13 1ni9A1 GLN 319 HG3 -0.01 0.11 -0.05 -0.04 2.39 2.40 1ni9A1 GLN 319 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1ni9A1 GLN 319 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.55 1ni9A1 SER 320 H 0.02 0.27 0.18 -0.55 8.46 8.39 1ni9A1 SER 320 HA -0.07 0.15 0.94 -0.75 4.49 4.75 1ni9A1 SER 320 HB2 -0.10 0.00 0.09 -0.04 3.95 3.90 1ni9A1 SER 320 HB3 0.02 0.00 -0.05 -0.04 3.93 3.86 1ni9A1 ILE 321 H -0.20 0.13 0.14 -0.55 8.25 7.77 1ni9A1 ILE 321 HA -0.19 0.17 0.68 -0.75 4.18 4.09 1ni9A1 ILE 321 HB -0.31 0.00 0.13 -0.04 1.89 1.66 1ni9A1 ILE 321 HG12 -0.10 -0.01 0.04 -0.04 1.49 1.37 1ni9A1 ILE 321 HG13 -0.08 0.00 -0.01 -0.04 1.21 1.08 1ni9A1 ILE 321 HG23 -0.46 -0.00 -0.17 -0.04 0.93 0.26 1ni9A1 ILE 321 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.61 1ni9A1 HIS 322 H -0.13 0.79 0.32 -0.55 8.41 8.85 1ni9A1 HIS 322 HA -0.31 0.10 0.84 -0.75 4.63 4.51 1ni9A1 HIS 322 HB2 -0.09 -0.00 0.03 -0.04 3.26 3.15 1ni9A1 HIS 322 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.12 1ni9A1 HIS 322 HD2 -0.10 0.16 -0.28 -0.04 6.97 6.71 1ni9A1 HIS 322 HE1 -0.02 -0.03 -0.12 -0.04 7.75 7.55 1ni9A1 TYR 323 H 0.01 0.17 0.14 -0.55 8.29 8.06 1ni9A1 TYR 323 HA 0.03 0.18 0.78 -0.75 4.56 4.80 1ni9A1 TYR 323 HB2 0.02 -0.02 0.15 -0.04 3.06 3.17 1ni9A1 TYR 323 HB3 0.02 0.08 0.07 -0.04 2.98 3.11 1ni9A1 TYR 323 HD2 -0.00 0.03 0.00 -0.04 7.15 7.14 1ni9A1 TYR 323 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.74 1ni9A1 LEU 324 H 0.11 0.73 0.39 -0.55 8.37 9.06 1ni9A1 LEU 324 HA 0.09 0.07 0.69 -0.75 4.35 4.44 1ni9A1 LEU 324 HB2 0.06 0.01 0.02 -0.04 1.64 1.69 1ni9A1 LEU 324 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1ni9A1 LEU 324 HG 0.05 -0.01 -0.17 -0.04 1.64 1.47 1ni9A1 LEU 324 HD13 0.05 -0.00 -0.19 -0.04 0.93 0.75 1ni9A1 LEU 324 HD23 0.08 0.00 -0.12 -0.04 0.89 0.81 1ni9A1 ASP 325 H 0.05 0.01 0.06 -0.55 8.40 7.98 1ni9A1 ASP 325 HA 0.05 -0.04 -0.08 -0.75 4.63 3.80 1ni9A1 ASP 325 HB2 0.03 -0.05 0.11 -0.04 2.71 2.75 1ni9A1 ASP 325 HB3 0.02 -0.00 0.06 -0.04 2.70 2.74