============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 40.004 85.545 20.986 -99.200 -91.000 PHE 10 1.000 49.805 85.592 11.669 -99.200 -91.000 PHE 25 1.000 52.200 81.924 16.231 -99.200 -91.000 TRP 26 1.040 45.933 79.947 22.047 -99.200 -91.000 TRP6 26 1.020 44.164 78.721 23.025 -99.200 -91.000 TRP 29 1.040 47.161 70.095 22.328 -99.200 -91.000 TRP6 29 1.020 49.496 70.357 22.031 -99.200 -91.000 TYR 47 0.840 52.273 96.981 28.308 -99.200 -91.000 TYR 68 0.840 55.539 84.030 11.178 -99.200 -91.000 PHE 79 1.000 54.471 88.709 13.587 -99.200 -91.000 PHE 100 1.000 59.393 90.032 24.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9mB1 LYS 3 HA -0.03 -0.02 0.16 -0.75 4.32 3.68 1x9mB1 LYS 3 HB2 -0.03 -0.06 -0.05 -0.04 1.87 1.69 1x9mB1 LYS 3 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.67 1x9mB1 LYS 3 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1x9mB1 LYS 3 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.34 1x9mB1 LYS 3 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1x9mB1 LYS 3 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1x9mB1 LYS 3 HE2 -0.00 0.08 0.04 -0.04 2.99 3.06 1x9mB1 LYS 3 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.98 1x9mB1 ILE 4 H -0.07 0.14 0.08 -0.55 8.25 7.85 1x9mB1 ILE 4 HA -0.14 0.27 0.72 -0.75 4.18 4.28 1x9mB1 ILE 4 HB -0.20 -0.04 0.07 -0.04 1.89 1.67 1x9mB1 ILE 4 HG12 -0.11 0.02 -0.10 -0.04 1.49 1.26 1x9mB1 ILE 4 HG13 -0.09 -0.00 -0.01 -0.04 1.21 1.07 1x9mB1 ILE 4 HG23 -0.34 -0.02 -0.32 -0.04 0.93 0.21 1x9mB1 ILE 4 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.51 1x9mB1 ILE 5 H -0.17 0.64 0.44 -0.55 8.25 8.61 1x9mB1 ILE 5 HA -0.15 0.11 0.66 -0.75 4.18 4.05 1x9mB1 ILE 5 HB -0.12 -0.04 0.12 -0.04 1.89 1.80 1x9mB1 ILE 5 HG12 -0.07 0.01 -0.04 -0.04 1.49 1.34 1x9mB1 ILE 5 HG13 -0.09 0.14 0.03 -0.04 1.21 1.25 1x9mB1 ILE 5 HG23 -0.07 -0.03 -0.26 -0.04 0.93 0.53 1x9mB1 ILE 5 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 1x9mB1 HIS 6 H -0.02 0.22 0.15 -0.55 8.41 8.21 1x9mB1 HIS 6 HA 0.04 0.10 0.88 -0.75 4.63 4.90 1x9mB1 HIS 6 HB2 0.03 -0.01 0.21 -0.04 3.26 3.45 1x9mB1 HIS 6 HB3 0.07 -0.00 0.07 -0.04 3.20 3.29 1x9mB1 HIS 6 HD2 0.00 0.02 0.05 -0.04 6.97 7.01 1x9mB1 HIS 6 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.53 1x9mB1 LEU 7 H 0.06 0.56 0.27 -0.55 8.37 8.72 1x9mB1 LEU 7 HA 0.03 0.09 0.49 -0.75 4.35 4.20 1x9mB1 LEU 7 HB2 0.08 -0.01 -0.06 -0.04 1.64 1.60 1x9mB1 LEU 7 HB3 0.09 -0.06 -0.00 -0.04 1.64 1.63 1x9mB1 LEU 7 HG -0.08 0.05 -0.13 -0.04 1.64 1.44 1x9mB1 LEU 7 HD13 -0.18 -0.01 -0.25 -0.04 0.93 0.45 1x9mB1 LEU 7 HD23 -0.17 0.01 -0.20 -0.04 0.89 0.50 1x9mB1 THR 8 H 0.08 0.17 0.18 -0.55 8.28 8.17 1x9mB1 THR 8 HA 0.06 0.23 0.72 -0.75 4.39 4.65 1x9mB1 THR 8 HB 0.04 -0.03 0.16 -0.04 4.32 4.45 1x9mB1 THR 8 HG23 0.04 0.07 -0.11 -0.04 1.22 1.18 1x9mB1 ASP 9 H 0.05 0.25 0.17 -0.55 8.40 8.32 1x9mB1 ASP 9 HA 0.06 0.09 0.44 -0.75 4.63 4.47 1x9mB1 ASP 9 HB2 0.03 0.04 0.17 -0.04 2.71 2.91 1x9mB1 ASP 9 HB3 0.02 0.10 -0.01 -0.04 2.70 2.78 1x9mB1 ASP 10 H 0.05 0.09 -0.10 -0.55 8.40 7.89 1x9mB1 ASP 10 HA 0.05 0.16 0.46 -0.75 4.63 4.56 1x9mB1 ASP 10 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 1x9mB1 ASP 10 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 1x9mB1 SER 11 H 0.07 0.07 -0.38 -0.55 8.46 7.68 1x9mB1 SER 11 HA 0.03 0.25 0.84 -0.75 4.49 4.86 1x9mB1 SER 11 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 1x9mB1 SER 11 HB3 0.03 0.02 0.00 -0.04 3.93 3.94 1x9mB1 PHE 12 H 0.20 0.32 -0.21 -0.55 8.34 8.10 1x9mB1 PHE 12 HA -0.05 0.02 0.32 -0.75 4.62 4.15 1x9mB1 PHE 12 HB2 0.01 0.09 0.14 -0.04 3.15 3.35 1x9mB1 PHE 12 HB3 0.03 0.05 0.10 -0.04 3.06 3.19 1x9mB1 PHE 12 HD2 -0.02 -0.01 -0.23 -0.04 7.28 6.99 1x9mB1 PHE 12 HE2 -0.15 0.03 -0.15 -0.04 7.38 7.07 1x9mB1 PHE 12 HZ -0.21 0.05 -0.14 -0.04 7.32 6.98 1x9mB1 ASP 13 H 0.20 0.21 -0.15 -0.55 8.40 8.11 1x9mB1 ASP 13 HA 0.14 0.04 0.36 -0.75 4.63 4.41 1x9mB1 ASP 13 HB2 0.12 0.03 0.07 -0.04 2.71 2.88 1x9mB1 ASP 13 HB3 0.07 0.01 0.03 -0.04 2.70 2.76 1x9mB1 THR 14 H 0.01 0.10 -0.34 -0.55 8.28 7.51 1x9mB1 THR 14 HA -0.02 0.12 0.47 -0.75 4.39 4.20 1x9mB1 THR 14 HB -0.01 0.01 0.08 -0.04 4.32 4.36 1x9mB1 THR 14 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.02 1x9mB1 ASP 15 H -0.09 0.61 0.03 -0.55 8.40 8.40 1x9mB1 ASP 15 HA -0.10 0.09 0.41 -0.75 4.63 4.27 1x9mB1 ASP 15 HB2 -0.17 -0.00 -0.01 -0.04 2.71 2.49 1x9mB1 ASP 15 HB3 -0.16 -0.02 -0.08 -0.04 2.70 2.41 1x9mB1 VAL 16 H -0.35 0.53 -0.22 -0.55 8.24 7.66 1x9mB1 VAL 16 HA -0.35 0.27 0.99 -0.75 4.13 4.28 1x9mB1 VAL 16 HB -1.20 -0.00 0.05 -0.04 2.12 0.93 1x9mB1 VAL 16 HG13 -1.18 -0.00 -0.22 -0.04 0.97 -0.48 1x9mB1 VAL 16 HG23 -1.04 -0.02 -0.17 -0.04 0.95 -0.33 1x9mB1 LEU 17 H -0.25 0.20 0.09 -0.55 8.37 7.86 1x9mB1 LEU 17 HA -0.04 -0.04 0.40 -0.75 4.35 3.91 1x9mB1 LEU 17 HB2 0.03 0.18 0.16 -0.04 1.64 1.97 1x9mB1 LEU 17 HB3 0.08 0.03 0.13 -0.04 1.64 1.84 1x9mB1 LEU 17 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 1x9mB1 LEU 17 HD13 0.23 -0.01 0.00 -0.04 0.93 1.12 1x9mB1 LEU 17 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 1x9mB1 LYS 18 H -0.07 0.23 -0.29 -0.55 8.42 7.73 1x9mB1 LYS 18 HA -0.00 0.20 0.90 -0.75 4.32 4.67 1x9mB1 LYS 18 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 1x9mB1 LYS 18 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1x9mB1 LYS 18 HG2 0.01 0.05 -0.14 -0.04 1.46 1.34 1x9mB1 LYS 18 HG3 0.01 0.05 -0.21 -0.04 1.46 1.27 1x9mB1 LYS 18 HD2 0.00 -0.06 -0.11 -0.04 1.69 1.48 1x9mB1 LYS 18 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1x9mB1 LYS 18 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 1x9mB1 LYS 18 HE3 0.03 -0.03 -0.12 -0.04 2.99 2.82 1x9mB1 ALA 19 H -0.07 0.23 -0.43 -0.55 8.40 7.59 1x9mB1 ALA 19 HA -0.04 0.05 0.54 -0.75 4.34 4.15 1x9mB1 ALA 19 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 1x9mB1 ASP 20 H -0.02 0.11 0.16 -0.55 8.40 8.11 1x9mB1 ASP 20 HA -0.00 0.09 0.79 -0.75 4.63 4.75 1x9mB1 GLY 21 H 0.00 0.04 0.13 -0.55 8.43 8.05 1x9mB1 GLY 21 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1x9mB1 GLY 21 HA3 -0.00 0.16 0.50 -0.51 4.01 4.16 1x9mB1 ALA 22 H 0.01 0.15 0.19 -0.55 8.40 8.20 1x9mB1 ALA 22 HA 0.03 0.28 0.65 -0.75 4.34 4.54 1x9mB1 ALA 22 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1x9mB1 ILE 23 H 0.06 0.47 0.33 -0.55 8.25 8.57 1x9mB1 ILE 23 HA -0.01 0.22 1.02 -0.75 4.18 4.66 1x9mB1 ILE 23 HB -0.00 -0.11 0.13 -0.04 1.89 1.87 1x9mB1 ILE 23 HG12 -0.06 0.01 -0.12 -0.04 1.49 1.29 1x9mB1 ILE 23 HG13 -0.02 0.10 -0.52 -0.04 1.21 0.74 1x9mB1 ILE 23 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.58 1x9mB1 ILE 23 HD13 -0.12 0.01 0.04 -0.04 0.88 0.76 1x9mB1 LEU 24 H -0.01 0.63 0.30 -0.55 8.37 8.75 1x9mB1 LEU 24 HA 0.09 0.19 0.94 -0.75 4.35 4.80 1x9mB1 LEU 24 HB2 0.01 0.00 -0.04 -0.04 1.64 1.57 1x9mB1 LEU 24 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.67 1x9mB1 LEU 24 HG 0.02 -0.02 -0.37 -0.04 1.64 1.23 1x9mB1 LEU 24 HD13 0.14 0.02 -0.24 -0.04 0.93 0.81 1x9mB1 LEU 24 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 1x9mB1 VAL 25 H 0.16 0.91 0.39 -0.55 8.24 9.15 1x9mB1 VAL 25 HA -0.05 0.30 1.07 -0.75 4.13 4.70 1x9mB1 VAL 25 HB 0.26 0.00 0.14 -0.04 2.12 2.49 1x9mB1 VAL 25 HG13 -0.37 -0.04 -0.29 -0.04 0.97 0.23 1x9mB1 VAL 25 HG23 -0.13 0.01 -0.20 -0.04 0.95 0.60 1x9mB1 ASP 26 H -0.06 0.62 0.38 -0.55 8.40 8.79 1x9mB1 ASP 26 HA 0.10 0.31 1.02 -0.75 4.63 5.30 1x9mB1 ASP 26 HB2 -0.01 0.03 -0.04 -0.04 2.71 2.64 1x9mB1 ASP 26 HB3 -0.04 0.05 0.19 -0.04 2.70 2.86 1x9mB1 PHE 27 H 0.37 0.64 0.34 -0.55 8.34 9.14 1x9mB1 PHE 27 HA 0.14 0.24 0.88 -0.75 4.62 5.13 1x9mB1 PHE 27 HB2 0.06 -0.04 0.31 -0.04 3.15 3.43 1x9mB1 PHE 27 HB3 0.03 -0.03 0.08 -0.04 3.06 3.10 1x9mB1 PHE 27 HD2 0.05 0.11 0.04 -0.04 7.28 7.44 1x9mB1 PHE 27 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.22 1x9mB1 PHE 27 HZ -0.01 0.04 -0.14 -0.04 7.32 7.16 1x9mB1 TRP 28 H 0.04 0.50 0.37 -0.55 7.97 8.33 1x9mB1 TRP 28 HA -0.09 0.14 0.95 -0.75 4.62 4.87 1x9mB1 TRP 28 HB2 -0.11 -0.02 0.06 -0.04 3.23 3.12 1x9mB1 TRP 28 HB3 -0.05 0.05 -0.28 -0.04 3.23 2.91 1x9mB1 TRP 28 HD1 -0.06 0.23 -0.06 -0.04 7.22 7.29 1x9mB1 TRP 28 HE1 0.00 -0.01 -0.27 -0.04 10.20 9.87 1x9mB1 TRP 28 HE3 -0.13 0.13 -0.37 -0.04 7.59 7.18 1x9mB1 TRP 28 HZ2 -0.00 0.05 -0.08 -0.04 7.44 7.36 1x9mB1 TRP 28 HZ3 -0.07 0.03 -0.18 -0.04 7.13 6.87 1x9mB1 TRP 28 HH2 -0.03 0.05 -0.07 -0.04 7.19 7.10 1x9mB1 ALA 29 H -0.08 0.33 0.22 -0.55 8.40 8.33 1x9mB1 ALA 29 HA -0.83 0.07 0.75 -0.75 4.34 3.58 1x9mB1 ALA 29 HB3 -1.33 0.03 -0.02 -0.04 1.41 0.05 1x9mB1 GLU 30 H -0.44 0.16 0.14 -0.55 8.60 7.92 1x9mB1 GLU 30 HA 0.22 0.16 0.47 -0.75 4.29 4.39 1x9mB1 GLU 30 HB2 0.08 0.05 -0.01 -0.04 2.09 2.17 1x9mB1 GLU 30 HB3 0.15 0.09 0.10 -0.04 1.99 2.29 1x9mB1 GLU 30 HG2 0.06 0.09 0.03 -0.04 2.34 2.48 1x9mB1 GLU 30 HG3 -0.16 -0.05 0.02 -0.04 2.34 2.11 1x9mB1 TRP 31 H -0.83 -0.01 -0.22 -0.55 7.97 6.37 1x9mB1 TRP 31 HA 0.05 0.24 0.63 -0.75 4.62 4.78 1x9mB1 TRP 31 HB2 0.02 0.05 0.10 -0.04 3.23 3.35 1x9mB1 TRP 31 HB3 0.01 0.04 0.04 -0.04 3.23 3.29 1x9mB1 TRP 31 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 1x9mB1 TRP 31 HE1 -0.05 0.02 -0.01 -0.04 10.20 10.11 1x9mB1 TRP 31 HE3 0.02 0.02 -0.33 -0.04 7.59 7.26 1x9mB1 TRP 31 HZ2 -0.03 0.04 -0.09 -0.04 7.44 7.32 1x9mB1 TRP 31 HZ3 0.01 0.03 -0.09 -0.04 7.13 7.04 1x9mB1 TRP 31 HH2 -0.00 0.05 -0.10 -0.04 7.19 7.10 1x9mB1 CYS 32 H -0.26 0.21 -0.47 -0.55 8.50 7.43 1x9mB1 CYS 32 HA 0.15 0.17 0.75 -0.75 4.58 4.89 1x9mB1 CYS 32 HB2 -0.37 0.02 -0.01 -0.04 2.97 2.57 1x9mB1 CYS 32 HB3 -0.20 0.05 0.14 -0.04 2.97 2.92 1x9mB1 GLY 33 H 0.10 0.21 0.18 -0.55 8.43 8.38 1x9mB1 GLY 33 HA2 0.05 0.11 0.40 -0.51 4.01 4.06 1x9mB1 GLY 33 HA3 0.05 0.09 0.35 -0.51 4.01 3.99 1x9mB1 PRO 34 HA 0.01 0.09 0.49 -0.51 4.44 4.52 1x9mB1 PRO 34 HB2 0.02 0.10 0.12 -0.04 2.28 2.47 1x9mB1 PRO 34 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 1x9mB1 PRO 34 HG2 0.03 0.12 0.13 -0.04 2.03 2.27 1x9mB1 PRO 34 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1x9mB1 PRO 34 HD2 0.05 0.05 0.11 -0.04 3.68 3.85 1x9mB1 PRO 34 HD3 0.05 0.11 0.20 -0.04 3.65 3.97 1x9mB1 CYS 35 H 0.01 0.14 -0.36 -0.55 8.50 7.74 1x9mB1 CYS 35 HA 0.01 0.04 0.41 -0.75 4.58 4.29 1x9mB1 CYS 35 HB2 0.06 0.24 0.13 -0.04 2.97 3.36 1x9mB1 CYS 35 HB3 0.16 -0.01 0.01 -0.04 2.97 3.08 1x9mB1 LYS 36 H 0.01 0.41 -0.20 -0.55 8.42 8.09 1x9mB1 LYS 36 HA -0.05 -0.01 0.39 -0.75 4.32 3.90 1x9mB1 LYS 36 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 1x9mB1 LYS 36 HB3 0.01 0.19 0.16 -0.04 1.79 2.11 1x9mB1 LYS 36 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.32 1x9mB1 LYS 36 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 1x9mB1 LYS 36 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 1x9mB1 LYS 36 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1x9mB1 LYS 36 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1x9mB1 LYS 36 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.97 1x9mB1 MET 37 H -0.01 0.23 -0.34 -0.55 8.47 7.81 1x9mB1 MET 37 HA -0.02 0.05 0.46 -0.75 4.52 4.25 1x9mB1 MET 37 HB2 -0.01 0.14 0.23 -0.04 2.15 2.47 1x9mB1 MET 37 HB3 -0.02 -0.02 -0.01 -0.04 2.03 1.94 1x9mB1 MET 37 HG2 -0.00 -0.02 0.02 -0.04 2.63 2.59 1x9mB1 MET 37 HG3 0.00 0.10 0.00 -0.04 2.56 2.63 1x9mB1 MET 37 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1x9mB1 ILE 38 H -0.04 0.43 -0.02 -0.55 8.25 8.06 1x9mB1 ILE 38 HA -0.05 0.10 0.57 -0.75 4.18 4.06 1x9mB1 ILE 38 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 1x9mB1 ILE 38 HG12 -0.06 -0.12 -0.02 -0.04 1.49 1.25 1x9mB1 ILE 38 HG13 -0.05 0.13 0.04 -0.04 1.21 1.29 1x9mB1 ILE 38 HG23 -0.06 0.02 -0.05 -0.04 0.93 0.79 1x9mB1 ILE 38 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1x9mB1 ALA 39 H -0.11 0.48 -0.21 -0.55 8.40 8.01 1x9mB1 ALA 39 HA -0.20 -0.05 0.30 -0.75 4.34 3.63 1x9mB1 ALA 39 HB3 -0.24 0.04 0.05 -0.04 1.41 1.22 1x9mB1 PRO 40 HA -0.06 0.03 0.39 -0.51 4.44 4.28 1x9mB1 PRO 40 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 1x9mB1 PRO 40 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 1x9mB1 PRO 40 HG2 -0.04 0.08 0.09 -0.04 2.03 2.11 1x9mB1 PRO 40 HG3 -0.05 -0.02 0.06 -0.04 2.03 1.98 1x9mB1 PRO 40 HD2 -0.06 0.39 -0.40 -0.04 3.68 3.56 1x9mB1 PRO 40 HD3 -0.09 0.21 0.02 -0.04 3.65 3.75 1x9mB1 ILE 41 H -0.06 0.31 -0.37 -0.55 8.25 7.59 1x9mB1 ILE 41 HA -0.03 -0.01 0.43 -0.75 4.18 3.82 1x9mB1 ILE 41 HB -0.05 0.24 0.15 -0.04 1.89 2.19 1x9mB1 ILE 41 HG12 -0.04 0.15 0.10 -0.04 1.49 1.66 1x9mB1 ILE 41 HG13 -0.03 0.07 0.03 -0.04 1.21 1.24 1x9mB1 ILE 41 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.61 1x9mB1 ILE 41 HD13 -0.02 -0.05 0.02 -0.04 0.88 0.79 1x9mB1 LEU 42 H -0.08 0.57 -0.05 -0.55 8.37 8.26 1x9mB1 LEU 42 HA -0.07 -0.01 0.36 -0.75 4.35 3.88 1x9mB1 LEU 42 HB2 -0.13 0.14 0.08 -0.04 1.64 1.69 1x9mB1 LEU 42 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.40 1x9mB1 LEU 42 HG -0.08 0.04 -0.07 -0.04 1.64 1.49 1x9mB1 LEU 42 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1x9mB1 LEU 42 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1x9mB1 ASP 43 H -0.07 0.44 -0.29 -0.55 8.40 7.93 1x9mB1 ASP 43 HA -0.06 0.02 0.41 -0.75 4.63 4.25 1x9mB1 GLU 44 H -0.03 0.38 -0.16 -0.55 8.60 8.25 1x9mB1 GLU 44 HA -0.00 0.06 0.49 -0.75 4.29 4.08 1x9mB1 GLU 44 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 1x9mB1 GLU 44 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1x9mB1 GLU 44 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1x9mB1 GLU 44 HG3 -0.02 0.13 0.10 -0.04 2.34 2.51 1x9mB1 ILE 45 H -0.03 0.39 -0.22 -0.55 8.25 7.84 1x9mB1 ILE 45 HA 0.05 0.03 0.44 -0.75 4.18 3.94 1x9mB1 ILE 45 HB -0.08 0.08 0.10 -0.04 1.89 1.96 1x9mB1 ILE 45 HG12 -0.04 0.23 0.00 -0.04 1.49 1.63 1x9mB1 ILE 45 HG13 -0.09 -0.06 -0.11 -0.04 1.21 0.91 1x9mB1 ILE 45 HG23 -0.29 -0.01 -0.22 -0.04 0.93 0.37 1x9mB1 ILE 45 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 1x9mB1 ALA 46 H -0.03 0.57 -0.14 -0.55 8.40 8.26 1x9mB1 ALA 46 HA -0.01 0.01 0.34 -0.75 4.34 3.93 1x9mB1 ALA 46 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 1x9mB1 ASP 47 H 0.01 0.34 -0.20 -0.55 8.40 8.00 1x9mB1 ASP 47 HA 0.01 0.05 0.44 -0.75 4.63 4.38 1x9mB1 GLU 48 H 0.08 0.38 -0.21 -0.55 8.60 8.30 1x9mB1 GLU 48 HA 0.02 0.06 0.56 -0.75 4.29 4.19 1x9mB1 GLU 48 HB2 0.20 0.04 0.17 -0.04 2.09 2.47 1x9mB1 GLU 48 HB3 0.10 -0.05 0.01 -0.04 1.99 2.00 1x9mB1 GLU 48 HG2 0.03 -0.04 0.04 -0.04 2.34 2.32 1x9mB1 GLU 48 HG3 0.04 0.04 0.06 -0.04 2.34 2.45 1x9mB1 TYR 49 H 0.25 0.55 -0.12 -0.55 8.29 8.42 1x9mB1 TYR 49 HA -0.01 0.19 0.87 -0.75 4.56 4.85 1x9mB1 TYR 49 HB2 -0.02 0.16 0.04 -0.04 3.06 3.21 1x9mB1 TYR 49 HB3 -0.02 -0.13 0.10 -0.04 2.98 2.89 1x9mB1 TYR 49 HD2 -0.01 -0.00 -0.11 -0.04 7.15 6.99 1x9mB1 TYR 49 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.68 1x9mB1 GLN 50 H 0.05 0.22 -0.33 -0.55 8.47 7.86 1x9mB1 GLN 50 HA 0.03 0.13 0.51 -0.75 4.36 4.27 1x9mB1 GLN 50 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 1x9mB1 GLN 50 HB3 0.01 0.11 0.20 -0.04 2.02 2.30 1x9mB1 GLN 50 HG2 0.01 0.17 0.03 -0.04 2.40 2.57 1x9mB1 GLN 50 HG3 -0.00 -0.08 -0.06 -0.04 2.39 2.20 1x9mB1 GLN 50 HE21 -0.00 -0.17 0.09 -0.04 6.97 6.85 1x9mB1 GLN 50 HE22 0.00 0.53 0.24 -0.04 7.69 8.42 1x9mB1 GLY 51 H 0.01 0.16 0.17 -0.55 8.43 8.22 1x9mB1 GLY 51 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 1x9mB1 GLY 51 HA3 -0.01 0.08 0.46 -0.51 4.01 4.04 1x9mB1 LYS 52 H 0.03 0.42 -0.74 -0.55 8.42 7.58 1x9mB1 LYS 52 HA 0.01 0.09 0.86 -0.75 4.32 4.52 1x9mB1 LYS 52 HB2 -0.03 0.08 -0.03 -0.04 1.87 1.85 1x9mB1 LYS 52 HB3 0.09 -0.01 0.04 -0.04 1.79 1.87 1x9mB1 LYS 52 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1x9mB1 LYS 52 HG3 -0.08 -0.04 0.00 -0.04 1.46 1.30 1x9mB1 LYS 52 HD2 0.08 -0.04 -0.06 -0.04 1.69 1.63 1x9mB1 LYS 52 HD3 0.02 -0.02 0.15 -0.04 1.68 1.80 1x9mB1 LYS 52 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1x9mB1 LYS 52 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1x9mB1 LEU 53 H 0.08 0.54 0.23 -0.55 8.37 8.66 1x9mB1 LEU 53 HA 0.03 0.21 0.73 -0.75 4.35 4.57 1x9mB1 LEU 53 HB2 0.09 0.05 -0.19 -0.04 1.64 1.54 1x9mB1 LEU 53 HB3 0.13 -0.01 -0.09 -0.04 1.64 1.63 1x9mB1 LEU 53 HG -0.02 0.00 -0.45 -0.04 1.64 1.14 1x9mB1 LEU 53 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.66 1x9mB1 LEU 53 HD23 -0.14 -0.02 -0.20 -0.04 0.89 0.48 1x9mB1 THR 54 H -0.01 0.49 0.22 -0.55 8.28 8.44 1x9mB1 THR 54 HA -0.02 0.18 1.01 -0.75 4.39 4.80 1x9mB1 THR 54 HB -0.04 0.08 0.19 -0.04 4.32 4.51 1x9mB1 THR 54 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 1x9mB1 VAL 55 H -0.05 0.25 0.14 -0.55 8.24 8.03 1x9mB1 VAL 55 HA -0.06 0.20 1.00 -0.75 4.13 4.51 1x9mB1 VAL 55 HB -0.08 -0.01 0.09 -0.04 2.12 2.08 1x9mB1 VAL 55 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.70 1x9mB1 VAL 55 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.69 1x9mB1 ALA 56 H -0.08 0.82 0.43 -0.55 8.40 9.03 1x9mB1 ALA 56 HA -0.15 0.23 1.05 -0.75 4.34 4.72 1x9mB1 ALA 56 HB3 -0.13 -0.01 -0.07 -0.04 1.41 1.16 1x9mB1 LYS 57 H -0.08 0.69 0.42 -0.55 8.42 8.90 1x9mB1 LYS 57 HA 0.01 0.17 1.10 -0.75 4.32 4.85 1x9mB1 LYS 57 HB2 0.16 -0.02 0.04 -0.04 1.87 2.01 1x9mB1 LYS 57 HB3 0.18 -0.03 0.02 -0.04 1.79 1.93 1x9mB1 LYS 57 HG2 -0.12 0.09 -0.39 -0.04 1.46 1.00 1x9mB1 LYS 57 HG3 -0.17 0.04 -0.22 -0.04 1.46 1.07 1x9mB1 LYS 57 HD2 -0.49 -0.03 -0.08 -0.04 1.69 1.05 1x9mB1 LYS 57 HD3 -0.28 0.02 -0.12 -0.04 1.68 1.25 1x9mB1 LYS 57 HE2 -0.17 0.04 -0.10 -0.04 2.99 2.71 1x9mB1 LYS 57 HE3 -0.35 -0.04 -0.10 -0.04 2.99 2.46 1x9mB1 LEU 58 H 0.12 0.68 0.25 -0.55 8.37 8.87 1x9mB1 LEU 58 HA 0.08 0.18 0.80 -0.75 4.35 4.65 1x9mB1 LEU 58 HB2 -0.07 0.03 -0.19 -0.04 1.64 1.36 1x9mB1 LEU 58 HB3 -0.39 -0.02 0.05 -0.04 1.64 1.24 1x9mB1 LEU 58 HG 0.02 0.05 -0.35 -0.04 1.64 1.32 1x9mB1 LEU 58 HD13 0.13 0.02 -0.29 -0.04 0.93 0.74 1x9mB1 LEU 58 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.84 1x9mB1 ASN 59 H -0.03 0.25 0.08 -0.55 8.53 8.29 1x9mB1 ASN 59 HA -1.20 0.23 0.73 -0.75 4.76 3.77 1x9mB1 ASN 59 HB2 -0.58 0.09 0.08 -0.04 2.88 2.43 1x9mB1 ASN 59 HB3 -0.25 0.01 0.22 -0.04 2.79 2.73 1x9mB1 ASN 59 HD21 -0.68 -0.07 0.03 -0.04 7.03 6.27 1x9mB1 ASN 59 HD22 -1.19 0.11 -0.02 -0.04 7.74 6.61 1x9mB1 ILE 60 H -0.33 0.58 0.34 -0.55 8.25 8.29 1x9mB1 ILE 60 HA -0.02 0.19 0.26 -0.75 4.18 3.85 1x9mB1 ILE 60 HB 0.04 0.04 0.03 -0.04 1.89 1.96 1x9mB1 ILE 60 HG12 -0.22 0.11 -0.08 -0.04 1.49 1.25 1x9mB1 ILE 60 HG13 -0.01 0.00 -0.29 -0.04 1.21 0.86 1x9mB1 ILE 60 HG23 0.13 0.01 0.01 -0.04 0.93 1.05 1x9mB1 ILE 60 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 1x9mB1 ASP 61 H -0.23 0.01 -0.28 -0.55 8.40 7.35 1x9mB1 ASP 61 HA 0.04 0.20 0.60 -0.75 4.63 4.72 1x9mB1 ASP 61 HB2 -0.11 -0.10 0.10 -0.04 2.71 2.56 1x9mB1 ASP 61 HB3 0.03 0.09 -0.04 -0.04 2.70 2.73 1x9mB1 GLN 62 H -0.13 0.06 -0.05 -0.55 8.47 7.80 1x9mB1 GLN 62 HA -0.02 0.20 0.71 -0.75 4.36 4.49 1x9mB1 GLN 62 HB2 -0.02 0.01 0.10 -0.04 2.15 2.21 1x9mB1 GLN 62 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1x9mB1 GLN 62 HG2 -0.16 -0.17 0.13 -0.04 2.40 2.15 1x9mB1 GLN 62 HG3 -0.07 0.05 0.07 -0.04 2.39 2.40 1x9mB1 GLN 62 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 1x9mB1 GLN 62 HE22 0.00 -0.01 0.05 -0.04 7.69 7.68 1x9mB1 ASN 63 H -0.05 0.24 -0.41 -0.55 8.53 7.77 1x9mB1 ASN 63 HA 0.00 0.13 0.83 -0.75 4.76 4.98 1x9mB1 ASN 63 HB2 0.00 0.11 0.06 -0.04 2.88 3.01 1x9mB1 ASN 63 HB3 0.03 -0.16 0.08 -0.04 2.79 2.69 1x9mB1 ASN 63 HD21 0.02 0.12 0.04 -0.04 7.03 7.18 1x9mB1 ASN 63 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 1x9mB1 PRO 64 HA 0.02 0.18 0.53 -0.51 4.44 4.66 1x9mB1 PRO 64 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1x9mB1 PRO 64 HB3 0.01 0.11 0.09 -0.04 2.02 2.20 1x9mB1 PRO 64 HG2 0.00 -0.02 -0.01 -0.04 2.03 1.96 1x9mB1 PRO 64 HG3 0.00 0.08 0.01 -0.04 2.03 2.08 1x9mB1 PRO 64 HD2 0.00 0.07 0.05 -0.04 3.68 3.76 1x9mB1 PRO 64 HD3 0.00 0.26 -0.39 -0.04 3.65 3.48 1x9mB1 GLY 65 H 0.00 0.02 -0.23 -0.55 8.43 7.68 1x9mB1 GLY 65 HA2 -0.01 0.17 0.46 -0.51 4.01 4.11 1x9mB1 GLY 65 HA3 -0.01 0.00 0.27 -0.51 4.01 3.77 1x9mB1 THR 66 H -0.01 0.07 -0.14 -0.55 8.28 7.65 1x9mB1 THR 66 HA -0.08 0.17 0.45 -0.75 4.39 4.17 1x9mB1 THR 66 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 1x9mB1 THR 66 HG23 -0.76 0.02 -0.16 -0.04 1.22 0.27 1x9mB1 ALA 67 H 0.09 0.13 -0.06 -0.55 8.40 8.01 1x9mB1 ALA 67 HA -0.23 0.03 0.29 -0.75 4.34 3.67 1x9mB1 ALA 67 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 1x9mB1 PRO 68 HA -0.05 0.03 0.44 -0.51 4.44 4.36 1x9mB1 PRO 68 HB2 -0.04 0.09 0.00 -0.04 2.28 2.29 1x9mB1 PRO 68 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1x9mB1 PRO 68 HG2 -0.01 0.14 0.06 -0.04 2.03 2.17 1x9mB1 PRO 68 HG3 -0.01 -0.02 0.02 -0.04 2.03 1.98 1x9mB1 PRO 68 HD2 -0.02 0.25 -0.64 -0.04 3.68 3.22 1x9mB1 PRO 68 HD3 -0.00 -0.01 -0.10 -0.04 3.65 3.50 1x9mB1 LYS 69 H -0.09 0.43 -0.23 -0.55 8.42 7.98 1x9mB1 LYS 69 HA -0.16 0.04 0.42 -0.75 4.32 3.87 1x9mB1 LYS 69 HB2 -0.30 0.12 0.10 -0.04 1.87 1.74 1x9mB1 LYS 69 HB3 -0.37 -0.04 0.08 -0.04 1.79 1.43 1x9mB1 LYS 69 HG2 -0.11 -0.04 0.05 -0.04 1.46 1.32 1x9mB1 LYS 69 HG3 -0.09 0.14 0.13 -0.04 1.46 1.60 1x9mB1 LYS 69 HD2 -0.09 -0.05 0.02 -0.04 1.69 1.52 1x9mB1 LYS 69 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 1x9mB1 LYS 69 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1x9mB1 LYS 69 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.94 1x9mB1 TYR 70 H -0.05 0.37 -0.39 -0.55 8.29 7.68 1x9mB1 TYR 70 HA -0.03 0.22 0.87 -0.75 4.56 4.87 1x9mB1 TYR 70 HB2 -0.25 -0.02 0.02 -0.04 3.06 2.76 1x9mB1 TYR 70 HB3 -0.09 -0.03 0.08 -0.04 2.98 2.90 1x9mB1 TYR 70 HD2 0.00 0.03 -0.10 -0.04 7.15 7.04 1x9mB1 TYR 70 HE2 0.10 -0.03 -0.10 -0.04 6.85 6.78 1x9mB1 GLY 71 H -0.06 0.40 -0.25 -0.55 8.43 7.97 1x9mB1 GLY 71 HA2 -0.04 0.05 0.30 -0.51 4.01 3.81 1x9mB1 GLY 71 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 1x9mB1 ILE 72 H -0.09 0.20 -0.15 -0.55 8.25 7.66 1x9mB1 ILE 72 HA -0.08 0.03 0.35 -0.75 4.18 3.73 1x9mB1 ILE 72 HB -0.08 -0.03 -0.06 -0.04 1.89 1.67 1x9mB1 ILE 72 HG12 -0.29 0.23 0.02 -0.04 1.49 1.42 1x9mB1 ILE 72 HG13 -0.44 -0.12 0.00 -0.04 1.21 0.61 1x9mB1 ILE 72 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1x9mB1 ILE 72 HD13 -0.49 0.03 -0.06 -0.04 0.88 0.32 1x9mB1 ARG 73 H -0.02 0.00 0.25 -0.55 8.46 8.14 1x9mB1 ARG 73 HA 0.01 0.18 0.77 -0.75 4.34 4.54 1x9mB1 ARG 73 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 1x9mB1 ARG 73 HB3 0.01 -0.05 0.10 -0.04 1.80 1.81 1x9mB1 ARG 73 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.56 1x9mB1 ARG 73 HG3 -0.01 0.25 -0.42 -0.04 1.67 1.45 1x9mB1 ARG 73 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1x9mB1 ARG 73 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1x9mB1 GLY 74 H 0.00 0.10 0.20 -0.55 8.43 8.18 1x9mB1 GLY 74 HA2 0.05 0.11 0.52 -0.51 4.01 4.18 1x9mB1 GLY 74 HA3 0.02 0.08 0.26 -0.51 4.01 3.87 1x9mB1 ILE 75 H 0.04 0.27 0.15 -0.55 8.25 8.16 1x9mB1 ILE 75 HA 0.04 0.15 0.54 -0.75 4.18 4.16 1x9mB1 ILE 75 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1x9mB1 ILE 75 HG12 0.03 0.01 -0.03 -0.04 1.49 1.45 1x9mB1 ILE 75 HG13 -0.05 -0.02 -0.12 -0.04 1.21 0.98 1x9mB1 ILE 75 HG23 0.03 -0.00 -0.29 -0.04 0.93 0.62 1x9mB1 ILE 75 HD13 -0.40 -0.02 -0.11 -0.04 0.88 0.31 1x9mB1 PRO 76 HA 0.09 0.26 0.51 -0.51 4.44 4.79 1x9mB1 PRO 76 HB2 0.06 0.10 -0.08 -0.04 2.28 2.31 1x9mB1 PRO 76 HB3 0.07 -0.05 0.06 -0.04 2.02 2.05 1x9mB1 PRO 76 HG2 0.00 0.06 -0.18 -0.04 2.03 1.87 1x9mB1 PRO 76 HG3 -0.00 0.09 -0.18 -0.04 2.03 1.90 1x9mB1 PRO 76 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1x9mB1 PRO 76 HD3 0.01 -0.06 -0.04 -0.04 3.65 3.52 1x9mB1 THR 77 H 0.18 0.37 0.34 -0.55 8.28 8.62 1x9mB1 THR 77 HA 0.04 0.22 1.13 -0.75 4.39 5.02 1x9mB1 THR 77 HB 0.12 -0.11 0.24 -0.04 4.32 4.54 1x9mB1 THR 77 HG23 0.02 0.01 -0.17 -0.04 1.22 1.05 1x9mB1 LEU 78 H 0.01 0.75 0.33 -0.55 8.37 8.91 1x9mB1 LEU 78 HA 0.12 0.32 1.06 -0.75 4.35 5.09 1x9mB1 LEU 78 HB2 -0.08 -0.03 0.19 -0.04 1.64 1.69 1x9mB1 LEU 78 HB3 0.05 0.01 -0.05 -0.04 1.64 1.60 1x9mB1 LEU 78 HG -0.03 0.00 -0.11 -0.04 1.64 1.46 1x9mB1 LEU 78 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1x9mB1 LEU 78 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 1x9mB1 LEU 79 H 0.21 0.72 0.37 -0.55 8.37 9.13 1x9mB1 LEU 79 HA 0.03 0.25 1.07 -0.75 4.35 4.95 1x9mB1 LEU 79 HB2 0.40 -0.02 0.14 -0.04 1.64 2.12 1x9mB1 LEU 79 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.41 1x9mB1 LEU 79 HG -0.13 0.09 -0.01 -0.04 1.64 1.55 1x9mB1 LEU 79 HD13 0.06 0.01 -0.25 -0.04 0.93 0.71 1x9mB1 LEU 79 HD23 -0.14 -0.00 -0.07 -0.04 0.89 0.64 1x9mB1 LEU 80 H 0.00 0.76 0.31 -0.55 8.37 8.89 1x9mB1 LEU 80 HA 0.08 0.18 0.89 -0.75 4.35 4.75 1x9mB1 LEU 80 HB2 0.11 0.00 0.01 -0.04 1.64 1.72 1x9mB1 LEU 80 HB3 -0.03 -0.19 0.19 -0.04 1.64 1.57 1x9mB1 LEU 80 HG -0.03 -0.04 -0.12 -0.04 1.64 1.41 1x9mB1 LEU 80 HD13 -0.20 0.01 -0.13 -0.04 0.93 0.57 1x9mB1 LEU 80 HD23 0.01 0.04 -0.17 -0.04 0.89 0.73 1x9mB1 PHE 81 H 0.24 0.81 0.41 -0.55 8.34 9.24 1x9mB1 PHE 81 HA 0.02 0.20 1.03 -0.75 4.62 5.12 1x9mB1 PHE 81 HB2 -0.04 0.06 0.11 -0.04 3.15 3.24 1x9mB1 PHE 81 HB3 -0.01 -0.02 -0.14 -0.04 3.06 2.84 1x9mB1 PHE 81 HD2 0.02 0.07 -0.34 -0.04 7.28 7.00 1x9mB1 PHE 81 HE2 0.15 0.01 -0.18 -0.04 7.38 7.31 1x9mB1 PHE 81 HZ -0.75 -0.02 -0.15 -0.04 7.32 6.37 1x9mB1 LYS 82 H 0.13 0.75 0.24 -0.55 8.42 8.99 1x9mB1 LYS 82 HA 0.06 0.14 0.64 -0.75 4.32 4.41 1x9mB1 LYS 82 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1x9mB1 LYS 82 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 1x9mB1 LYS 82 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 1x9mB1 LYS 82 HG3 0.01 -0.06 -0.53 -0.04 1.46 0.84 1x9mB1 LYS 82 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1x9mB1 LYS 82 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1x9mB1 LYS 82 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1x9mB1 LYS 82 HE3 -0.04 -0.05 -0.11 -0.04 2.99 2.75 1x9mB1 ASN 83 H 0.05 0.27 0.07 -0.55 8.53 8.37 1x9mB1 ASN 83 HA 0.04 0.14 0.34 -0.75 4.76 4.53 1x9mB1 ASN 83 HB2 0.04 0.14 -0.21 -0.04 2.88 2.81 1x9mB1 ASN 83 HB3 0.04 0.00 0.28 -0.04 2.79 3.08 1x9mB1 ASN 83 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 1x9mB1 ASN 83 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1x9mB1 GLY 84 H 0.11 0.09 -0.18 -0.55 8.43 7.90 1x9mB1 GLY 84 HA2 0.14 -0.10 0.32 -0.51 4.01 3.86 1x9mB1 GLY 84 HA3 0.11 0.18 0.51 -0.51 4.01 4.30 1x9mB1 GLU 85 H 0.17 0.28 -0.59 -0.55 8.60 7.92 1x9mB1 GLU 85 HA 0.19 0.13 0.84 -0.75 4.29 4.70 1x9mB1 GLU 85 HB2 0.06 0.11 -0.01 -0.04 2.09 2.22 1x9mB1 GLU 85 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 1x9mB1 GLU 85 HG2 0.09 0.21 -0.25 -0.04 2.34 2.35 1x9mB1 GLU 85 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.29 1x9mB1 VAL 86 H 0.02 0.16 0.08 -0.55 8.24 7.96 1x9mB1 VAL 86 HA -0.65 0.06 0.54 -0.75 4.13 3.32 1x9mB1 VAL 86 HB -0.07 0.00 0.13 -0.04 2.12 2.15 1x9mB1 VAL 86 HG13 -0.20 -0.00 -0.24 -0.04 0.97 0.49 1x9mB1 VAL 86 HG23 -0.40 -0.01 -0.06 -0.04 0.95 0.44 1x9mB1 ALA 87 H -0.15 0.60 0.50 -0.55 8.40 8.80 1x9mB1 ALA 87 HA -0.03 0.06 0.53 -0.75 4.34 4.15 1x9mB1 ALA 87 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 1x9mB1 ALA 88 H -0.04 0.25 0.27 -0.55 8.40 8.33 1x9mB1 ALA 88 HA 0.04 0.22 0.81 -0.75 4.34 4.67 1x9mB1 ALA 88 HB3 0.09 0.00 -0.01 -0.04 1.41 1.44 1x9mB1 THR 89 H 0.14 0.25 0.17 -0.55 8.28 8.30 1x9mB1 THR 89 HA 0.08 0.28 0.85 -0.75 4.39 4.84 1x9mB1 THR 89 HB -0.00 0.05 0.00 -0.04 4.32 4.33 1x9mB1 THR 89 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1x9mB1 LYS 90 H -0.10 0.58 0.33 -0.55 8.42 8.67 1x9mB1 LYS 90 HA -0.13 0.15 0.81 -0.75 4.32 4.40 1x9mB1 LYS 90 HB2 -0.62 -0.03 0.03 -0.04 1.87 1.22 1x9mB1 LYS 90 HB3 -0.32 0.01 -0.05 -0.04 1.79 1.38 1x9mB1 LYS 90 HG2 -0.64 -0.02 -0.36 -0.04 1.46 0.40 1x9mB1 LYS 90 HG3 -0.96 -0.02 -0.08 -0.04 1.46 0.37 1x9mB1 LYS 90 HD2 -0.17 -0.04 0.04 -0.04 1.69 1.48 1x9mB1 LYS 90 HD3 -0.12 0.13 0.22 -0.04 1.68 1.87 1x9mB1 LYS 90 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 1x9mB1 LYS 90 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1x9mB1 VAL 91 H -0.08 0.24 0.15 -0.55 8.24 8.00 1x9mB1 VAL 91 HA -0.03 0.19 1.07 -0.75 4.13 4.61 1x9mB1 VAL 91 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1x9mB1 VAL 91 HG13 0.00 0.02 -0.23 -0.04 0.97 0.72 1x9mB1 VAL 91 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1x9mB1 GLY 92 H -0.02 0.50 0.13 -0.55 8.43 8.49 1x9mB1 GLY 92 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 1x9mB1 GLY 92 HA3 -0.03 0.22 0.84 -0.51 4.01 4.53 1x9mB1 ALA 93 H -0.01 0.14 0.07 -0.55 8.40 8.05 1x9mB1 ALA 93 HA -0.03 0.11 0.57 -0.75 4.34 4.24 1x9mB1 ALA 93 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.51 1x9mB1 LEU 94 H -0.05 0.34 0.06 -0.55 8.37 8.17 1x9mB1 LEU 94 HA -0.04 0.03 0.35 -0.75 4.35 3.94 1x9mB1 LEU 94 HB2 -0.06 0.02 -0.11 -0.04 1.64 1.45 1x9mB1 LEU 94 HB3 -0.05 -0.11 -0.05 -0.04 1.64 1.39 1x9mB1 LEU 94 HG -0.12 0.15 -0.10 -0.04 1.64 1.53 1x9mB1 LEU 94 HD13 -0.24 0.00 -0.17 -0.04 0.93 0.48 1x9mB1 LEU 94 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.53 1x9mB1 SER 95 H -0.02 0.04 0.13 -0.55 8.46 8.06 1x9mB1 SER 95 HA -0.02 0.25 0.59 -0.75 4.49 4.56 1x9mB1 SER 95 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 1x9mB1 SER 95 HB3 -0.01 0.14 0.11 -0.04 3.93 4.13 1x9mB1 LYS 96 H -0.01 0.21 0.15 -0.55 8.42 8.22 1x9mB1 LYS 96 HA -0.00 0.14 0.35 -0.75 4.32 4.05 1x9mB1 LYS 96 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 1x9mB1 LYS 96 HB3 0.01 -0.05 0.15 -0.04 1.79 1.85 1x9mB1 LYS 96 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1x9mB1 LYS 96 HG3 0.03 -0.03 -0.26 -0.04 1.46 1.16 1x9mB1 LYS 96 HD2 0.04 0.05 -0.05 -0.04 1.69 1.69 1x9mB1 LYS 96 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1x9mB1 LYS 96 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1x9mB1 LYS 96 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1x9mB1 GLY 97 H 0.01 0.09 -0.12 -0.55 8.43 7.87 1x9mB1 GLY 97 HA2 0.03 0.13 0.38 -0.51 4.01 4.04 1x9mB1 GLY 97 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 1x9mB1 GLN 98 H 0.01 0.03 -0.25 -0.55 8.47 7.71 1x9mB1 GLN 98 HA 0.03 0.11 0.38 -0.75 4.36 4.13 1x9mB1 GLN 98 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.12 1x9mB1 GLN 98 HB3 -0.01 0.09 0.03 -0.04 2.02 2.09 1x9mB1 GLN 98 HG2 0.01 0.08 -0.00 -0.04 2.40 2.44 1x9mB1 GLN 98 HG3 0.00 -0.14 0.06 -0.04 2.39 2.28 1x9mB1 GLN 98 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 1x9mB1 GLN 98 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1x9mB1 LEU 99 H 0.01 0.43 -0.41 -0.55 8.37 7.85 1x9mB1 LEU 99 HA 0.08 0.07 0.44 -0.75 4.35 4.19 1x9mB1 LEU 99 HB2 -0.01 0.15 0.05 -0.04 1.64 1.79 1x9mB1 LEU 99 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.49 1x9mB1 LEU 99 HG -0.04 -0.04 -0.14 -0.04 1.64 1.38 1x9mB1 LEU 99 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 1x9mB1 LEU 99 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 1x9mB1 LYS 100 H 0.04 0.68 0.05 -0.55 8.42 8.63 1x9mB1 LYS 100 HA 0.05 0.03 0.35 -0.75 4.32 4.00 1x9mB1 LYS 100 HB2 0.07 0.02 0.15 -0.04 1.87 2.07 1x9mB1 LYS 100 HB3 0.14 0.00 0.01 -0.04 1.79 1.90 1x9mB1 LYS 100 HG2 0.09 -0.05 0.04 -0.04 1.46 1.50 1x9mB1 LYS 100 HG3 0.06 0.04 -0.05 -0.04 1.46 1.47 1x9mB1 LYS 100 HD2 0.24 0.03 -0.01 -0.04 1.69 1.90 1x9mB1 LYS 100 HD3 0.14 -0.00 -0.04 -0.04 1.68 1.74 1x9mB1 LYS 100 HE2 0.05 -0.07 -0.07 -0.04 2.99 2.86 1x9mB1 LYS 100 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1x9mB1 GLU 101 H 0.07 0.55 -0.25 -0.55 8.60 8.43 1x9mB1 GLU 101 HA 0.06 0.05 0.43 -0.75 4.29 4.07 1x9mB1 GLU 101 HB2 0.05 -0.01 0.03 -0.04 2.09 2.11 1x9mB1 GLU 101 HB3 0.05 -0.03 0.05 -0.04 1.99 2.03 1x9mB1 GLU 101 HG2 0.06 0.18 0.19 -0.04 2.34 2.74 1x9mB1 GLU 101 HG3 0.09 0.10 -0.09 -0.04 2.34 2.39 1x9mB1 PHE 102 H 0.18 0.29 -0.45 -0.55 8.34 7.82 1x9mB1 PHE 102 HA -0.00 0.03 0.42 -0.75 4.62 4.30 1x9mB1 PHE 102 HB2 -0.02 0.04 0.12 -0.04 3.15 3.26 1x9mB1 PHE 102 HB3 -0.03 0.09 0.21 -0.04 3.06 3.29 1x9mB1 PHE 102 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 1x9mB1 PHE 102 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 1x9mB1 PHE 102 HZ -0.02 -0.07 -0.29 -0.04 7.32 6.90 1x9mB1 LEU 103 H 0.04 0.63 -0.11 -0.55 8.37 8.38 1x9mB1 LEU 103 HA -0.31 0.02 0.39 -0.75 4.35 3.70 1x9mB1 LEU 103 HB2 -0.11 0.05 0.13 -0.04 1.64 1.66 1x9mB1 LEU 103 HB3 -0.13 0.01 -0.08 -0.04 1.64 1.40 1x9mB1 LEU 103 HG -0.03 0.11 -0.05 -0.04 1.64 1.63 1x9mB1 LEU 103 HD13 -0.61 -0.02 -0.14 -0.04 0.93 0.13 1x9mB1 LEU 103 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.58 1x9mB1 ASP 104 H 0.09 0.64 0.07 -0.55 8.40 8.66 1x9mB1 ASP 104 HA 0.08 0.03 0.33 -0.75 4.63 4.31 1x9mB1 ALA 105 H -0.02 0.34 -0.53 -0.55 8.40 7.65 1x9mB1 ALA 105 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 1x9mB1 ALA 105 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1x9mB1 ASN 106 H -0.21 0.37 -0.18 -0.55 8.53 7.97 1x9mB1 ASN 106 HA -0.12 0.11 0.75 -0.75 4.76 4.75 1x9mB1 ASN 106 HB2 -0.47 0.08 0.11 -0.04 2.88 2.56 1x9mB1 ASN 106 HB3 -0.23 -0.11 -0.02 -0.04 2.79 2.39 1x9mB1 ASN 106 HD21 -0.35 -0.13 -0.02 -0.04 7.03 6.50 1x9mB1 ASN 106 HD22 -1.14 0.54 0.09 -0.04 7.74 7.19 1x9mB1 LEU 107 H -0.07 0.71 -0.12 -0.55 8.37 8.34 1x9mB1 LEU 107 HA -0.04 0.03 0.26 -0.75 4.35 3.85 1x9mB1 LEU 107 HB2 0.02 0.11 -0.00 -0.04 1.64 1.72 1x9mB1 LEU 107 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1x9mB1 LEU 107 HG 0.08 0.02 -0.07 -0.04 1.64 1.63 1x9mB1 LEU 107 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1x9mB1 LEU 107 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70