============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 10 1.000 17.045 82.140 78.095 -99.200 -91.000 HIS 13 0.900 13.556 74.996 65.208 -99.200 -91.000 TYR 38 0.840 22.890 75.851 74.274 -99.200 -91.000 PHE 63 1.000 10.385 62.369 73.272 -99.200 -91.000 HIS 68 0.900 11.284 52.896 75.509 -99.200 -91.000 HIS 75 0.900 21.915 49.331 72.542 -99.200 -91.000 HIS 137 0.900 6.925 65.083 99.170 -99.200 -91.000 PHE 153 1.000 19.493 72.073 81.313 -99.200 -91.000 PHE 160 1.000 5.451 63.439 70.701 -99.200 -91.000 HIS 161 0.900 0.629 61.492 79.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ng3D1 THR 2 HA 0.02 -0.03 0.18 -0.75 4.39 3.80 3ng3D1 PRO 3 HA 0.05 0.08 0.46 -0.51 4.44 4.51 3ng3D1 PRO 3 HB2 0.12 0.02 -0.08 -0.04 2.28 2.29 3ng3D1 PRO 3 HB3 0.14 0.04 -0.01 -0.04 2.02 2.15 3ng3D1 PRO 3 HG2 0.07 0.01 -0.02 -0.04 2.03 2.06 3ng3D1 PRO 3 HG3 0.10 0.05 -0.03 -0.04 2.03 2.11 3ng3D1 PRO 3 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 3ng3D1 PRO 3 HD3 0.03 0.14 0.11 -0.04 3.65 3.89 3ng3D1 THR 4 H 0.04 0.07 0.16 -0.55 8.28 7.99 3ng3D1 THR 4 HA 0.02 0.20 0.57 -0.75 4.39 4.43 3ng3D1 THR 4 HB 0.01 -0.05 0.21 -0.04 4.32 4.45 3ng3D1 THR 4 HG23 0.02 0.05 0.09 -0.04 1.22 1.33 3ng3D1 ARG 5 H 0.02 0.17 0.16 -0.55 8.46 8.26 3ng3D1 ARG 5 HA 0.03 0.14 0.48 -0.75 4.34 4.24 3ng3D1 ARG 5 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 3ng3D1 ARG 5 HB3 0.01 -0.04 0.13 -0.04 1.80 1.85 3ng3D1 ARG 5 HG2 0.01 0.06 -0.12 -0.04 1.67 1.57 3ng3D1 ARG 5 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 3ng3D1 ARG 5 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 3ng3D1 ARG 5 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3ng3D1 ALA 6 H 0.01 0.06 -0.05 -0.55 8.40 7.86 3ng3D1 ALA 6 HA 0.00 0.23 0.44 -0.75 4.34 4.25 3ng3D1 ALA 6 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 3ng3D1 GLN 7 H 0.02 -0.03 -0.32 -0.55 8.47 7.59 3ng3D1 GLN 7 HA -0.06 0.13 0.34 -0.75 4.36 4.02 3ng3D1 GLN 7 HB2 0.05 -0.04 0.07 -0.04 2.15 2.19 3ng3D1 GLN 7 HB3 0.07 0.08 -0.06 -0.04 2.02 2.07 3ng3D1 GLN 7 HG2 -0.01 0.09 0.01 -0.04 2.40 2.45 3ng3D1 GLN 7 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.31 3ng3D1 GLN 7 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 3ng3D1 GLN 7 HE22 0.03 0.06 -0.01 -0.04 7.69 7.73 3ng3D1 LEU 8 H 0.08 0.47 -0.25 -0.55 8.37 8.13 3ng3D1 LEU 8 HA 0.38 0.04 0.38 -0.75 4.35 4.40 3ng3D1 LEU 8 HB2 0.10 0.09 -0.01 -0.04 1.64 1.79 3ng3D1 LEU 8 HB3 0.08 0.07 0.04 -0.04 1.64 1.78 3ng3D1 LEU 8 HG 0.10 -0.04 -0.26 -0.04 1.64 1.40 3ng3D1 LEU 8 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 3ng3D1 LEU 8 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3ng3D1 ALA 9 H 0.05 0.56 -0.15 -0.55 8.40 8.31 3ng3D1 ALA 9 HA 0.06 -0.13 0.33 -0.75 4.34 3.85 3ng3D1 ALA 9 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 3ng3D1 ALA 10 H -0.03 0.33 -0.43 -0.55 8.40 7.72 3ng3D1 ALA 10 HA 0.03 0.10 0.27 -0.75 4.34 3.99 3ng3D1 ALA 10 HB3 -0.15 0.03 0.10 -0.04 1.41 1.34 3ng3D1 PHE 11 H 0.08 0.47 -0.52 -0.55 8.34 7.82 3ng3D1 PHE 11 HA -0.04 0.17 0.67 -0.75 4.62 4.68 3ng3D1 PHE 11 HB2 0.01 0.20 0.05 -0.04 3.15 3.38 3ng3D1 PHE 11 HB3 0.01 -0.24 -0.03 -0.04 3.06 2.75 3ng3D1 PHE 11 HD2 0.00 0.10 -0.02 -0.04 7.28 7.32 3ng3D1 PHE 11 HE2 0.00 -0.04 -0.06 -0.04 7.38 7.24 3ng3D1 PHE 11 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.20 3ng3D1 VAL 12 H 0.13 0.61 -0.12 -0.55 8.24 8.31 3ng3D1 VAL 12 HA 0.11 0.11 0.41 -0.75 4.13 4.01 3ng3D1 VAL 12 HB 0.09 0.21 0.21 -0.04 2.12 2.59 3ng3D1 VAL 12 HG13 0.11 -0.06 -0.29 -0.04 0.97 0.69 3ng3D1 VAL 12 HG23 0.11 0.01 -0.13 -0.04 0.95 0.90 3ng3D1 ASP 13 H 0.07 0.70 0.39 -0.55 8.40 9.01 3ng3D1 ASP 13 HA 0.09 0.28 0.83 -0.75 4.63 5.08 3ng3D1 ASP 13 HB2 0.01 -0.12 0.12 -0.04 2.71 2.68 3ng3D1 ASP 13 HB3 0.01 -0.01 -0.20 -0.04 2.70 2.45 3ng3D1 HIS 14 H 0.15 0.74 0.22 -0.55 8.41 8.97 3ng3D1 HIS 14 HA 0.02 0.11 0.62 -0.75 4.63 4.62 3ng3D1 HIS 14 HB2 0.02 0.01 0.08 -0.04 3.26 3.33 3ng3D1 HIS 14 HB3 0.01 0.06 0.22 -0.04 3.20 3.44 3ng3D1 HIS 14 HD2 0.00 0.16 -0.04 -0.04 6.97 7.05 3ng3D1 HIS 14 HE1 0.01 -0.16 0.01 -0.04 7.75 7.56 3ng3D1 THR 15 H -0.28 0.34 0.43 -0.55 8.28 8.23 3ng3D1 THR 15 HA -0.09 0.27 0.65 -0.75 4.39 4.47 3ng3D1 THR 15 HB -0.05 -0.10 -0.15 -0.04 4.32 3.98 3ng3D1 THR 15 HG23 -0.03 -0.03 -0.28 -0.04 1.22 0.84 3ng3D1 LEU 16 H -0.07 0.72 0.29 -0.55 8.37 8.77 3ng3D1 LEU 16 HA -0.03 -0.00 0.56 -0.75 4.35 4.13 3ng3D1 LEU 16 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 3ng3D1 LEU 16 HB3 -0.04 0.06 0.16 -0.04 1.64 1.78 3ng3D1 LEU 16 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 3ng3D1 LEU 16 HD13 0.01 -0.03 0.08 -0.04 0.93 0.94 3ng3D1 LEU 16 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 3ng3D1 LEU 17 H 0.09 0.08 0.07 -0.55 8.37 8.07 3ng3D1 LEU 17 HA 0.03 0.18 0.78 -0.75 4.35 4.58 3ng3D1 LEU 17 HB2 0.35 -0.01 -0.09 -0.04 1.64 1.85 3ng3D1 LEU 17 HB3 0.18 0.01 0.04 -0.04 1.64 1.83 3ng3D1 LEU 17 HG -0.03 -0.05 -0.59 -0.04 1.64 0.93 3ng3D1 LEU 17 HD13 -0.21 -0.00 -0.20 -0.04 0.93 0.48 3ng3D1 LEU 17 HD23 -0.22 0.02 -0.33 -0.04 0.89 0.31 3ng3D1 LYS 18 H 0.09 0.01 0.05 -0.55 8.42 8.02 3ng3D1 LYS 18 HA 0.21 0.16 0.43 -0.75 4.32 4.36 3ng3D1 LYS 18 HB2 0.06 -0.04 0.07 -0.04 1.87 1.92 3ng3D1 LYS 18 HB3 0.08 -0.03 0.05 -0.04 1.79 1.85 3ng3D1 LYS 18 HG2 0.11 0.07 0.04 -0.04 1.46 1.64 3ng3D1 LYS 18 HG3 0.07 -0.08 0.08 -0.04 1.46 1.50 3ng3D1 LYS 18 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 3ng3D1 LYS 18 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 3ng3D1 LYS 18 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 3ng3D1 LYS 18 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 3ng3D1 PRO 19 HA 0.01 0.13 0.43 -0.51 4.44 4.50 3ng3D1 PRO 19 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 3ng3D1 PRO 19 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 3ng3D1 PRO 19 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 3ng3D1 PRO 19 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 3ng3D1 PRO 19 HD2 0.10 0.05 0.24 -0.04 3.68 4.03 3ng3D1 PRO 19 HD3 0.10 0.20 0.25 -0.04 3.65 4.16 3ng3D1 GLU 20 H 0.04 0.02 -0.29 -0.55 8.60 7.82 3ng3D1 GLU 20 HA 0.01 0.19 0.51 -0.75 4.29 4.24 3ng3D1 GLU 20 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 3ng3D1 GLU 20 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 3ng3D1 GLU 20 HG2 0.03 -0.02 -0.18 -0.04 2.34 2.12 3ng3D1 GLU 20 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 3ng3D1 ALA 21 H 0.02 0.32 -0.45 -0.55 8.40 7.75 3ng3D1 ALA 21 HA 0.01 -0.09 0.35 -0.75 4.34 3.85 3ng3D1 ALA 21 HB3 0.01 -0.01 0.00 -0.04 1.41 1.38 3ng3D1 THR 22 H 0.01 -0.02 0.22 -0.55 8.28 7.93 3ng3D1 THR 22 HA 0.00 0.30 0.81 -0.75 4.39 4.75 3ng3D1 THR 22 HB 0.00 -0.04 0.20 -0.04 4.32 4.44 3ng3D1 THR 22 HG23 0.00 0.07 0.03 -0.04 1.22 1.29 3ng3D1 ALA 23 H -0.00 0.23 0.16 -0.55 8.40 8.24 3ng3D1 ALA 23 HA -0.00 0.14 0.46 -0.75 4.34 4.17 3ng3D1 ALA 23 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 3ng3D1 ALA 24 H 0.00 0.08 -0.09 -0.55 8.40 7.85 3ng3D1 ALA 24 HA 0.00 0.15 0.43 -0.75 4.34 4.17 3ng3D1 ALA 24 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 3ng3D1 ASP 25 H 0.00 0.02 -0.26 -0.55 8.40 7.61 3ng3D1 ASP 25 HA 0.01 0.08 0.43 -0.75 4.63 4.39 3ng3D1 ASP 25 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 3ng3D1 ASP 25 HB3 0.00 0.04 0.02 -0.04 2.70 2.71 3ng3D1 VAL 26 H 0.00 0.39 -0.22 -0.55 8.24 7.86 3ng3D1 VAL 26 HA -0.00 0.02 0.46 -0.75 4.13 3.86 3ng3D1 VAL 26 HB -0.00 0.07 0.14 -0.04 2.12 2.28 3ng3D1 VAL 26 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.82 3ng3D1 VAL 26 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 3ng3D1 ALA 27 H 0.00 0.51 -0.09 -0.55 8.40 8.27 3ng3D1 ALA 27 HA 0.00 0.12 0.50 -0.75 4.34 4.21 3ng3D1 ALA 27 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 3ng3D1 ALA 28 H 0.01 0.44 -0.17 -0.55 8.40 8.14 3ng3D1 ALA 28 HA 0.02 0.05 0.57 -0.75 4.34 4.22 3ng3D1 ALA 28 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 3ng3D1 LEU 29 H 0.03 0.42 -0.20 -0.55 8.37 8.07 3ng3D1 LEU 29 HA 0.12 -0.03 0.43 -0.75 4.35 4.12 3ng3D1 LEU 29 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 3ng3D1 LEU 29 HB3 0.02 0.18 0.15 -0.04 1.64 1.95 3ng3D1 LEU 29 HG 0.13 0.00 -0.16 -0.04 1.64 1.57 3ng3D1 LEU 29 HD13 -0.27 -0.04 -0.17 -0.04 0.93 0.41 3ng3D1 LEU 29 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 3ng3D1 VAL 30 H 0.03 0.54 -0.11 -0.55 8.24 8.14 3ng3D1 VAL 30 HA 0.04 0.02 0.43 -0.75 4.13 3.86 3ng3D1 VAL 30 HB 0.01 0.05 0.18 -0.04 2.12 2.31 3ng3D1 VAL 30 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 3ng3D1 VAL 30 HG23 0.01 0.04 0.03 -0.04 0.95 0.98 3ng3D1 THR 31 H 0.02 0.46 -0.09 -0.55 8.28 8.12 3ng3D1 THR 31 HA -0.00 0.08 0.40 -0.75 4.39 4.11 3ng3D1 THR 31 HB 0.01 0.04 0.17 -0.04 4.32 4.50 3ng3D1 THR 31 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 3ng3D1 GLU 32 H 0.03 0.52 -0.26 -0.55 8.60 8.34 3ng3D1 GLU 32 HA -0.03 -0.01 0.49 -0.75 4.29 3.99 3ng3D1 GLU 32 HB2 0.04 -0.00 0.11 -0.04 2.09 2.19 3ng3D1 GLU 32 HB3 0.10 0.15 0.17 -0.04 1.99 2.37 3ng3D1 GLU 32 HG2 -0.19 -0.02 -0.14 -0.04 2.34 1.95 3ng3D1 GLU 32 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.26 3ng3D1 ALA 33 H 0.01 0.54 -0.20 -0.55 8.40 8.21 3ng3D1 ALA 33 HA -0.22 -0.07 0.47 -0.75 4.34 3.76 3ng3D1 ALA 33 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 3ng3D1 ALA 34 H -0.03 0.51 -0.12 -0.55 8.40 8.22 3ng3D1 ALA 34 HA -0.03 0.08 0.48 -0.75 4.34 4.11 3ng3D1 ALA 34 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 3ng3D1 GLU 35 H -0.04 0.38 -0.17 -0.55 8.60 8.22 3ng3D1 GLU 35 HA -0.03 0.04 0.49 -0.75 4.29 4.04 3ng3D1 GLU 35 HB2 -0.02 0.10 0.15 -0.04 2.09 2.27 3ng3D1 GLU 35 HB3 -0.04 0.02 0.10 -0.04 1.99 2.04 3ng3D1 GLU 35 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 3ng3D1 GLU 35 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.36 3ng3D1 LEU 36 H -0.08 0.40 -0.23 -0.55 8.37 7.91 3ng3D1 LEU 36 HA -0.04 0.03 0.41 -0.75 4.35 4.00 3ng3D1 LEU 36 HB2 -0.15 0.07 0.08 -0.04 1.64 1.59 3ng3D1 LEU 36 HB3 -0.08 -0.08 0.00 -0.04 1.64 1.44 3ng3D1 LEU 36 HG -0.13 0.21 0.05 -0.04 1.64 1.74 3ng3D1 LEU 36 HD13 -0.23 -0.06 -0.10 -0.04 0.93 0.50 3ng3D1 LEU 36 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3ng3D1 GLY 37 H -0.05 0.31 -0.40 -0.55 8.43 7.75 3ng3D1 GLY 37 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 3ng3D1 GLY 37 HA3 -0.02 -0.03 0.39 -0.51 4.01 3.83 3ng3D1 VAL 38 H -0.04 0.25 -0.01 -0.55 8.24 7.89 3ng3D1 VAL 38 HA 0.03 0.26 0.40 -0.75 4.13 4.06 3ng3D1 VAL 38 HB 0.06 0.07 0.17 -0.04 2.12 2.38 3ng3D1 VAL 38 HG13 -0.06 -0.04 -0.07 -0.04 0.97 0.75 3ng3D1 VAL 38 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 3ng3D1 TYR 39 H 0.16 0.35 0.29 -0.55 8.29 8.53 3ng3D1 TYR 39 HA -0.02 0.08 0.54 -0.75 4.56 4.41 3ng3D1 TYR 39 HB2 -0.02 0.26 0.04 -0.04 3.06 3.29 3ng3D1 TYR 39 HB3 0.00 -0.01 -0.06 -0.04 2.98 2.87 3ng3D1 TYR 39 HD2 -0.03 -0.00 -0.10 -0.04 7.15 6.97 3ng3D1 TYR 39 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 3ng3D1 ALA 40 H 0.11 0.36 0.24 -0.55 8.40 8.57 3ng3D1 ALA 40 HA -0.07 0.22 0.70 -0.75 4.34 4.43 3ng3D1 ALA 40 HB3 0.04 -0.00 -0.16 -0.04 1.41 1.25 3ng3D1 VAL 41 H -0.01 0.55 0.26 -0.55 8.24 8.50 3ng3D1 VAL 41 HA 0.06 0.24 1.00 -0.75 4.13 4.67 3ng3D1 VAL 41 HB 0.01 -0.05 -0.06 -0.04 2.12 1.98 3ng3D1 VAL 41 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.94 3ng3D1 VAL 41 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.84 3ng3D1 CYS 42 H -0.02 0.62 0.12 -0.55 8.50 8.67 3ng3D1 CYS 42 HA -0.05 0.38 0.85 -0.75 4.58 5.01 3ng3D1 CYS 42 HB2 -0.04 0.01 -0.29 -0.04 2.97 2.60 3ng3D1 CYS 42 HB3 -0.05 -0.10 -0.18 -0.04 2.97 2.60 3ng3D1 VAL 43 H -0.07 0.63 0.24 -0.55 8.24 8.49 3ng3D1 VAL 43 HA -0.06 0.30 0.97 -0.75 4.13 4.59 3ng3D1 VAL 43 HB -0.04 -0.09 0.07 -0.04 2.12 2.02 3ng3D1 VAL 43 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 3ng3D1 VAL 43 HG23 -0.04 0.06 -0.24 -0.04 0.95 0.69 3ng3D1 SER 44 H -0.05 0.15 0.17 -0.55 8.46 8.18 3ng3D1 SER 44 HA -0.10 0.09 0.64 -0.75 4.49 4.36 3ng3D1 SER 44 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 3ng3D1 SER 44 HB3 -0.03 0.04 0.07 -0.04 3.93 3.97 3ng3D1 PRO 45 HA -0.05 0.09 0.32 -0.51 4.44 4.29 3ng3D1 PRO 45 HB2 -0.06 0.02 0.10 -0.04 2.28 2.29 3ng3D1 PRO 45 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 3ng3D1 PRO 45 HG2 -0.06 -0.06 0.13 -0.04 2.03 2.00 3ng3D1 PRO 45 HG3 -0.07 0.40 0.23 -0.04 2.03 2.55 3ng3D1 PRO 45 HD2 -0.04 0.10 0.19 -0.04 3.68 3.88 3ng3D1 PRO 45 HD3 -0.08 0.04 0.29 -0.04 3.65 3.86 3ng3D1 PRO 46 HA -0.03 0.14 0.49 -0.51 4.44 4.52 3ng3D1 PRO 46 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 3ng3D1 PRO 46 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 3ng3D1 PRO 46 HG2 -0.02 0.05 -0.01 -0.04 2.03 2.01 3ng3D1 PRO 46 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 3ng3D1 PRO 46 HD2 -0.03 0.01 -0.21 -0.04 3.68 3.40 3ng3D1 PRO 46 HD3 -0.04 0.09 0.11 -0.04 3.65 3.76 3ng3D1 MET 47 H -0.03 0.56 -0.43 -0.55 8.47 8.02 3ng3D1 MET 47 HA -0.02 0.08 0.64 -0.75 4.52 4.47 3ng3D1 MET 47 HB2 -0.03 0.07 -0.05 -0.04 2.15 2.11 3ng3D1 MET 47 HB3 -0.02 -0.07 0.05 -0.04 2.03 1.95 3ng3D1 MET 47 HG2 -0.02 -0.00 -0.07 -0.04 2.63 2.49 3ng3D1 MET 47 HG3 -0.02 -0.04 -0.06 -0.04 2.56 2.40 3ng3D1 MET 47 HE3 -0.01 -0.03 -0.32 -0.04 2.10 1.71 3ng3D1 VAL 48 H -0.03 0.40 -0.22 -0.55 8.24 7.84 3ng3D1 VAL 48 HA -0.02 0.00 0.26 -0.75 4.13 3.62 3ng3D1 VAL 48 HB -0.03 0.11 0.10 -0.04 2.12 2.27 3ng3D1 VAL 48 HG13 -0.02 0.05 -0.27 -0.04 0.97 0.69 3ng3D1 VAL 48 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.76 3ng3D1 PRO 49 HA -0.01 0.23 0.45 -0.51 4.44 4.60 3ng3D1 PRO 49 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.23 3ng3D1 PRO 49 HB3 -0.01 0.06 0.10 -0.04 2.02 2.14 3ng3D1 PRO 49 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 3ng3D1 PRO 49 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3ng3D1 PRO 49 HD2 -0.02 0.14 -0.25 -0.04 3.68 3.51 3ng3D1 PRO 49 HD3 -0.02 0.16 0.06 -0.04 3.65 3.81 3ng3D1 ALA 50 H -0.01 0.17 -0.26 -0.55 8.40 7.76 3ng3D1 ALA 50 HA -0.01 0.08 0.46 -0.75 4.34 4.12 3ng3D1 ALA 50 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 3ng3D1 ALA 51 H -0.01 0.44 -0.16 -0.55 8.40 8.12 3ng3D1 ALA 51 HA -0.01 0.04 0.62 -0.75 4.34 4.23 3ng3D1 ALA 51 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3ng3D1 VAL 52 H -0.01 0.59 -0.05 -0.55 8.24 8.22 3ng3D1 VAL 52 HA -0.02 0.11 0.41 -0.75 4.13 3.88 3ng3D1 VAL 52 HB -0.01 0.06 0.22 -0.04 2.12 2.34 3ng3D1 VAL 52 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 3ng3D1 VAL 52 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 3ng3D1 GLN 53 H -0.01 0.55 0.01 -0.55 8.47 8.47 3ng3D1 GLN 53 HA -0.01 0.07 0.54 -0.75 4.36 4.20 3ng3D1 GLN 53 HB2 -0.01 0.07 0.16 -0.04 2.15 2.33 3ng3D1 GLN 53 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 3ng3D1 GLN 53 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.35 3ng3D1 GLN 53 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 3ng3D1 GLN 53 HE21 -0.01 -0.11 0.02 -0.04 6.97 6.83 3ng3D1 GLN 53 HE22 -0.01 0.11 0.10 -0.04 7.69 7.85 3ng3D1 ALA 54 H -0.01 0.24 -0.55 -0.55 8.40 7.53 3ng3D1 ALA 54 HA -0.01 -0.05 0.26 -0.75 4.34 3.79 3ng3D1 ALA 54 HB3 -0.00 0.05 0.16 -0.04 1.41 1.57 3ng3D1 GLY 55 H -0.01 0.24 -0.96 -0.55 8.43 7.15 3ng3D1 GLY 55 HA2 -0.01 0.02 0.16 -0.51 4.01 3.67 3ng3D1 GLY 55 HA3 -0.01 0.01 0.15 -0.51 4.01 3.65 3ng3D1 VAL 58 HA -0.06 -0.06 0.24 -0.75 4.13 3.49 3ng3D1 ARG 59 H -0.11 0.16 0.13 -0.55 8.46 8.09 3ng3D1 ARG 59 HA -0.07 0.08 0.75 -0.75 4.34 4.35 3ng3D1 ARG 59 HB2 -0.18 0.02 0.18 -0.04 1.90 1.88 3ng3D1 ARG 59 HB3 -0.22 0.18 0.31 -0.04 1.80 2.04 3ng3D1 ARG 59 HG2 -0.07 -0.09 -0.29 -0.04 1.67 1.17 3ng3D1 ARG 59 HG3 -0.08 -0.01 0.04 -0.04 1.67 1.58 3ng3D1 ARG 59 HD2 -0.57 0.19 -0.05 -0.04 3.22 2.74 3ng3D1 ARG 59 HD3 -0.02 -0.08 -0.11 -0.04 3.22 2.97 3ng3D1 VAL 60 H -0.04 0.22 0.22 -0.55 8.24 8.10 3ng3D1 VAL 60 HA -0.03 0.20 1.07 -0.75 4.13 4.63 3ng3D1 VAL 60 HB -0.02 0.06 0.06 -0.04 2.12 2.17 3ng3D1 VAL 60 HG13 -0.03 -0.04 -0.25 -0.04 0.97 0.61 3ng3D1 VAL 60 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 3ng3D1 ALA 61 H -0.02 0.85 0.38 -0.55 8.40 9.06 3ng3D1 ALA 61 HA -0.03 0.18 0.98 -0.75 4.34 4.72 3ng3D1 ALA 61 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.27 3ng3D1 SER 62 H -0.05 0.58 0.29 -0.55 8.46 8.74 3ng3D1 SER 62 HA -0.09 0.32 0.81 -0.75 4.49 4.76 3ng3D1 SER 62 HB2 -0.05 0.03 -0.17 -0.04 3.95 3.71 3ng3D1 SER 62 HB3 -0.05 0.03 -0.02 -0.04 3.93 3.85 3ng3D1 VAL 63 H -0.14 0.21 0.22 -0.55 8.24 7.98 3ng3D1 VAL 63 HA -0.11 0.23 0.95 -0.75 4.13 4.45 3ng3D1 VAL 63 HB -0.28 -0.01 0.05 -0.04 2.12 1.83 3ng3D1 VAL 63 HG13 -0.68 0.01 -0.20 -0.04 0.97 0.05 3ng3D1 VAL 63 HG23 -0.29 -0.00 -0.01 -0.04 0.95 0.61 3ng3D1 ALA 64 H 0.03 0.55 0.16 -0.55 8.40 8.59 3ng3D1 ALA 64 HA -0.03 0.11 0.69 -0.75 4.34 4.35 3ng3D1 ALA 64 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 3ng3D1 GLY 65 H -0.12 0.20 0.10 -0.55 8.43 8.06 3ng3D1 GLY 65 HA2 -0.34 0.02 0.22 -0.51 4.01 3.41 3ng3D1 GLY 65 HA3 0.07 0.15 0.46 -0.51 4.01 4.17 3ng3D1 PHE 66 H 0.10 0.19 -0.13 -0.55 8.34 7.94 3ng3D1 PHE 66 HA 0.02 0.10 0.31 -0.75 4.62 4.30 3ng3D1 PHE 66 HB2 -0.02 0.08 -0.25 -0.04 3.15 2.92 3ng3D1 PHE 66 HB3 -0.05 0.01 -0.10 -0.04 3.06 2.89 3ng3D1 PHE 66 HD2 -0.06 0.04 -0.26 -0.04 7.28 6.95 3ng3D1 PHE 66 HE2 -0.03 -0.00 -0.07 -0.04 7.38 7.24 3ng3D1 PHE 66 HZ 0.33 0.21 -0.01 -0.04 7.32 7.81 3ng3D1 PRO 67 HA -1.07 0.07 0.32 -0.51 4.44 3.24 3ng3D1 PRO 67 HB2 -0.44 -0.04 -0.07 -0.04 2.28 1.70 3ng3D1 PRO 67 HB3 -1.37 0.06 0.00 -0.04 2.02 0.67 3ng3D1 PRO 67 HG2 -0.33 0.03 -0.01 -0.04 2.03 1.69 3ng3D1 PRO 67 HG3 -0.82 0.08 0.02 -0.04 2.03 1.27 3ng3D1 PRO 67 HD2 -0.18 0.06 0.25 -0.04 3.68 3.77 3ng3D1 PRO 67 HD3 -0.28 0.21 0.27 -0.04 3.65 3.81 3ng3D1 SER 68 H -0.07 0.17 -0.05 -0.55 8.46 7.96 3ng3D1 SER 68 HA -0.06 0.09 0.33 -0.75 4.49 4.10 3ng3D1 SER 68 HB2 -0.08 0.02 0.08 -0.04 3.95 3.93 3ng3D1 SER 68 HB3 -0.09 0.06 0.07 -0.04 3.93 3.93 3ng3D1 GLY 69 H 0.08 0.46 -0.05 -0.55 8.43 8.37 3ng3D1 GLY 69 HA2 0.10 0.19 0.29 -0.51 4.01 4.08 3ng3D1 GLY 69 HA3 0.02 0.29 0.61 -0.51 4.01 4.43 3ng3D1 LYS 70 H -0.15 0.01 -0.60 -0.55 8.42 7.12 3ng3D1 LYS 70 HA -0.07 0.11 0.60 -0.75 4.32 4.20 3ng3D1 LYS 70 HB2 -0.19 -0.02 0.10 -0.04 1.87 1.71 3ng3D1 LYS 70 HB3 -0.14 0.02 0.09 -0.04 1.79 1.72 3ng3D1 LYS 70 HG2 -0.05 0.08 -0.08 -0.04 1.46 1.36 3ng3D1 LYS 70 HG3 -0.06 0.02 0.01 -0.04 1.46 1.39 3ng3D1 LYS 70 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.62 3ng3D1 LYS 70 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.53 3ng3D1 LYS 70 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3ng3D1 LYS 70 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.98 3ng3D1 HIS 71 H 0.05 0.60 -0.04 -0.55 8.41 8.47 3ng3D1 HIS 71 HA 0.00 0.12 0.64 -0.75 4.63 4.64 3ng3D1 HIS 71 HB2 0.01 0.03 -0.11 -0.04 3.26 3.15 3ng3D1 HIS 71 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.14 3ng3D1 HIS 71 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 3ng3D1 HIS 71 HE1 -0.02 -0.05 -0.41 -0.04 7.75 7.22 3ng3D1 VAL 72 H 0.09 0.13 0.12 -0.55 8.24 8.03 3ng3D1 VAL 72 HA 0.04 0.15 0.51 -0.75 4.13 4.08 3ng3D1 VAL 72 HB 0.03 0.02 0.16 -0.04 2.12 2.29 3ng3D1 VAL 72 HG13 0.03 0.04 0.04 -0.04 0.97 1.04 3ng3D1 VAL 72 HG23 0.05 -0.04 -0.01 -0.04 0.95 0.91 3ng3D1 SER 73 H 0.03 0.19 0.21 -0.55 8.46 8.35 3ng3D1 SER 73 HA 0.04 0.13 0.39 -0.75 4.49 4.30 3ng3D1 SER 73 HB2 0.02 -0.01 0.10 -0.04 3.95 4.03 3ng3D1 SER 73 HB3 0.03 0.13 0.12 -0.04 3.93 4.17 3ng3D1 ALA 74 H 0.03 0.07 -0.23 -0.55 8.40 7.73 3ng3D1 ALA 74 HA 0.03 0.14 0.27 -0.75 4.34 4.03 3ng3D1 ALA 74 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 3ng3D1 VAL 75 H 0.06 0.24 -0.36 -0.55 8.24 7.62 3ng3D1 VAL 75 HA 0.09 0.10 0.53 -0.75 4.13 4.10 3ng3D1 VAL 75 HB 0.08 0.08 0.10 -0.04 2.12 2.33 3ng3D1 VAL 75 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.83 3ng3D1 VAL 75 HG23 0.07 -0.01 0.02 -0.04 0.95 1.00 3ng3D1 LYS 76 H 0.03 0.39 -0.15 -0.55 8.42 8.15 3ng3D1 LYS 76 HA -0.06 -0.07 0.33 -0.75 4.32 3.78 3ng3D1 LYS 76 HB2 0.03 0.15 0.09 -0.04 1.87 2.10 3ng3D1 LYS 76 HB3 0.01 -0.00 -0.10 -0.04 1.79 1.66 3ng3D1 LYS 76 HG2 0.01 -0.16 -0.07 -0.04 1.46 1.20 3ng3D1 LYS 76 HG3 0.07 0.03 -0.15 -0.04 1.46 1.37 3ng3D1 LYS 76 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 3ng3D1 LYS 76 HD3 0.05 0.04 -0.06 -0.04 1.68 1.68 3ng3D1 LYS 76 HE2 0.15 -0.12 0.02 -0.04 2.99 3.00 3ng3D1 LYS 76 HE3 0.12 0.12 -0.01 -0.04 2.99 3.18 3ng3D1 ALA 77 H 0.04 0.59 -0.11 -0.55 8.40 8.37 3ng3D1 ALA 77 HA 0.03 0.06 0.40 -0.75 4.34 4.08 3ng3D1 ALA 77 HB3 0.03 0.01 -0.10 -0.04 1.41 1.32 3ng3D1 HIS 78 H 0.13 0.42 -0.24 -0.55 8.41 8.17 3ng3D1 HIS 78 HA -0.01 0.05 0.47 -0.75 4.63 4.39 3ng3D1 HIS 78 HB2 -0.00 0.05 0.17 -0.04 3.26 3.43 3ng3D1 HIS 78 HB3 -0.01 0.03 0.26 -0.04 3.20 3.44 3ng3D1 HIS 78 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 3ng3D1 HIS 78 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 3ng3D1 GLU 79 H -0.05 0.58 -0.03 -0.55 8.60 8.54 3ng3D1 GLU 79 HA -0.18 -0.01 0.39 -0.75 4.29 3.73 3ng3D1 GLU 79 HB2 -0.16 -0.02 0.16 -0.04 2.09 2.04 3ng3D1 GLU 79 HB3 -0.08 0.10 0.19 -0.04 1.99 2.16 3ng3D1 GLU 79 HG2 -0.07 0.09 -0.04 -0.04 2.34 2.28 3ng3D1 GLU 79 HG3 -0.10 -0.01 0.08 -0.04 2.34 2.27 3ng3D1 ALA 80 H -0.01 0.42 -0.33 -0.55 8.40 7.93 3ng3D1 ALA 80 HA -0.02 -0.00 0.37 -0.75 4.34 3.94 3ng3D1 ALA 80 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 3ng3D1 ALA 81 H 0.04 0.56 -0.09 -0.55 8.40 8.36 3ng3D1 ALA 81 HA 0.02 0.14 0.43 -0.75 4.34 4.18 3ng3D1 ALA 81 HB3 0.05 0.01 0.15 -0.04 1.41 1.57 3ng3D1 LEU 82 H 0.04 0.52 -0.10 -0.55 8.37 8.29 3ng3D1 LEU 82 HA 0.02 0.02 0.40 -0.75 4.35 4.05 3ng3D1 LEU 82 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 3ng3D1 LEU 82 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.54 3ng3D1 LEU 82 HG 0.13 0.15 0.04 -0.04 1.64 1.92 3ng3D1 LEU 82 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.73 3ng3D1 LEU 82 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.91 3ng3D1 ALA 83 H -0.02 0.43 -0.21 -0.55 8.40 8.06 3ng3D1 ALA 83 HA -0.02 0.02 0.36 -0.75 4.34 3.94 3ng3D1 ALA 83 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 3ng3D1 VAL 84 H -0.00 0.55 -0.11 -0.55 8.24 8.12 3ng3D1 VAL 84 HA -0.01 0.17 0.59 -0.75 4.13 4.13 3ng3D1 VAL 84 HB 0.01 0.07 0.16 -0.04 2.12 2.32 3ng3D1 VAL 84 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 3ng3D1 VAL 84 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 3ng3D1 ALA 85 H 0.00 0.65 -0.07 -0.55 8.40 8.44 3ng3D1 ALA 85 HA 0.00 0.03 0.42 -0.75 4.34 4.03 3ng3D1 ALA 85 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3ng3D1 SER 86 H -0.00 0.30 -0.45 -0.55 8.46 7.77 3ng3D1 SER 86 HA -0.00 0.06 0.59 -0.75 4.49 4.38 3ng3D1 SER 86 HB2 -0.01 0.06 0.08 -0.04 3.95 4.03 3ng3D1 SER 86 HB3 -0.01 -0.13 0.08 -0.04 3.93 3.83 3ng3D1 GLY 87 H -0.01 0.40 -0.45 -0.55 8.43 7.82 3ng3D1 GLY 87 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 3ng3D1 GLY 87 HA3 -0.01 0.12 0.85 -0.51 4.01 4.45 3ng3D1 ALA 88 H -0.01 0.56 0.17 -0.55 8.40 8.57 3ng3D1 ALA 88 HA -0.02 0.04 0.53 -0.75 4.34 4.14 3ng3D1 ALA 88 HB3 -0.02 -0.04 -0.17 -0.04 1.41 1.14 3ng3D1 ALA 89 H -0.02 0.60 0.46 -0.55 8.40 8.90 3ng3D1 ALA 89 HA 0.00 0.13 0.71 -0.75 4.34 4.42 3ng3D1 ALA 89 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3ng3D1 GLU 90 H -0.01 0.31 0.22 -0.55 8.60 8.57 3ng3D1 GLU 90 HA 0.01 0.28 0.96 -0.75 4.29 4.79 3ng3D1 GLU 90 HB2 -0.03 -0.12 -0.06 -0.04 2.09 1.84 3ng3D1 GLU 90 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.86 3ng3D1 GLU 90 HG2 0.04 0.12 -0.28 -0.04 2.34 2.18 3ng3D1 GLU 90 HG3 0.03 -0.04 -0.34 -0.04 2.34 1.95 3ng3D1 ILE 91 H -0.01 0.80 0.30 -0.55 8.25 8.79 3ng3D1 ILE 91 HA -0.03 0.22 0.87 -0.75 4.18 4.48 3ng3D1 ILE 91 HB 0.00 0.02 0.04 -0.04 1.89 1.92 3ng3D1 ILE 91 HG12 -0.00 0.03 -0.46 -0.04 1.49 1.01 3ng3D1 ILE 91 HG13 -0.00 0.01 -0.16 -0.04 1.21 1.02 3ng3D1 ILE 91 HG23 -0.01 -0.04 -0.38 -0.04 0.93 0.46 3ng3D1 ILE 91 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.70 3ng3D1 ASP 92 H -0.06 0.79 0.32 -0.55 8.40 8.91 3ng3D1 ASP 92 HA -0.00 0.19 0.92 -0.75 4.63 4.99 3ng3D1 ASP 92 HB2 -0.09 -0.02 0.05 -0.04 2.71 2.60 3ng3D1 ASP 92 HB3 0.00 -0.05 -0.12 -0.04 2.70 2.49 3ng3D1 MET 93 H 0.04 0.75 0.25 -0.55 8.47 8.95 3ng3D1 MET 93 HA 0.07 0.09 0.74 -0.75 4.52 4.66 3ng3D1 MET 93 HB2 0.04 0.01 0.00 -0.04 2.15 2.16 3ng3D1 MET 93 HB3 0.03 0.01 -0.05 -0.04 2.03 1.99 3ng3D1 MET 93 HG2 0.04 0.19 0.01 -0.04 2.63 2.83 3ng3D1 MET 93 HG3 0.05 -0.13 -0.32 -0.04 2.56 2.11 3ng3D1 MET 93 HE3 0.04 -0.01 -0.29 -0.04 2.10 1.80 3ng3D1 VAL 94 H 0.10 0.49 0.25 -0.55 8.24 8.53 3ng3D1 VAL 94 HA 0.08 0.11 0.99 -0.75 4.13 4.56 3ng3D1 VAL 94 HB 0.08 0.08 0.03 -0.04 2.12 2.28 3ng3D1 VAL 94 HG13 0.02 0.10 -0.13 -0.04 0.97 0.91 3ng3D1 VAL 94 HG23 0.16 -0.03 -0.20 -0.04 0.95 0.83 3ng3D1 ILE 95 H 0.04 0.44 0.15 -0.55 8.25 8.33 3ng3D1 ILE 95 HA 0.03 0.11 0.53 -0.75 4.18 4.09 3ng3D1 ILE 95 HB 0.01 -0.07 0.04 -0.04 1.89 1.83 3ng3D1 ILE 95 HG12 0.01 0.14 0.03 -0.04 1.49 1.63 3ng3D1 ILE 95 HG13 -0.00 -0.14 -0.57 -0.04 1.21 0.45 3ng3D1 ILE 95 HG23 0.02 0.05 -0.09 -0.04 0.93 0.87 3ng3D1 ILE 95 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.78 3ng3D1 ASP 96 H 0.02 0.14 0.14 -0.55 8.40 8.14 3ng3D1 ASP 96 HA 0.00 0.19 0.71 -0.75 4.63 4.78 3ng3D1 ASP 96 HB2 0.01 0.19 0.19 -0.04 2.71 3.05 3ng3D1 ASP 96 HB3 0.01 -0.07 0.22 -0.04 2.70 2.82 3ng3D1 VAL 97 H -0.01 0.36 0.07 -0.55 8.24 8.11 3ng3D1 VAL 97 HA -0.02 0.10 0.24 -0.75 4.13 3.69 3ng3D1 VAL 97 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 3ng3D1 VAL 97 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 3ng3D1 VAL 97 HG23 -0.05 0.07 -0.02 -0.04 0.95 0.91 3ng3D1 GLY 98 H -0.01 0.11 -0.16 -0.55 8.43 7.82 3ng3D1 GLY 98 HA2 -0.01 0.12 0.35 -0.51 4.01 3.96 3ng3D1 GLY 98 HA3 -0.00 0.08 0.23 -0.51 4.01 3.81 3ng3D1 ALA 99 H -0.00 0.10 -0.29 -0.55 8.40 7.66 3ng3D1 ALA 99 HA -0.00 0.06 0.45 -0.75 4.34 4.10 3ng3D1 ALA 99 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 3ng3D1 ALA 100 H -0.01 0.39 -0.26 -0.55 8.40 7.97 3ng3D1 ALA 100 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 3ng3D1 ALA 100 HB3 -0.02 0.04 0.05 -0.04 1.41 1.45 3ng3D1 LEU 101 H -0.01 0.51 -0.03 -0.55 8.37 8.28 3ng3D1 LEU 101 HA -0.01 0.03 0.45 -0.75 4.35 4.08 3ng3D1 LEU 101 HB2 -0.01 0.03 0.09 -0.04 1.64 1.72 3ng3D1 LEU 101 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 3ng3D1 LEU 101 HG -0.02 0.13 0.02 -0.04 1.64 1.73 3ng3D1 LEU 101 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3ng3D1 LEU 101 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 3ng3D1 ALA 102 H -0.00 0.38 -0.34 -0.55 8.40 7.89 3ng3D1 ALA 102 HA 0.00 0.10 0.52 -0.75 4.34 4.21 3ng3D1 ALA 102 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 3ng3D1 GLY 103 H -0.00 0.32 -0.55 -0.55 8.43 7.65 3ng3D1 GLY 103 HA2 -0.00 0.05 0.27 -0.51 4.01 3.81 3ng3D1 GLY 103 HA3 0.00 0.13 0.59 -0.51 4.01 4.22 3ng3D1 ASP 104 H -0.00 0.60 0.00 -0.55 8.40 8.45 3ng3D1 ASP 104 HA -0.00 0.13 0.58 -0.75 4.63 4.58 3ng3D1 ASP 104 HB2 0.00 0.10 0.04 -0.04 2.71 2.81 3ng3D1 ASP 104 HB3 -0.00 -0.01 0.19 -0.04 2.70 2.84 3ng3D1 LEU 105 H -0.00 0.51 0.03 -0.55 8.37 8.35 3ng3D1 LEU 105 HA -0.01 0.05 0.37 -0.75 4.35 4.01 3ng3D1 LEU 105 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 3ng3D1 LEU 105 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 3ng3D1 LEU 105 HG -0.04 0.05 -0.04 -0.04 1.64 1.56 3ng3D1 LEU 105 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 3ng3D1 LEU 105 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 3ng3D1 ASP 106 H -0.00 0.15 -0.03 -0.55 8.40 7.97 3ng3D1 ASP 106 HA 0.00 0.15 0.53 -0.75 4.63 4.56 3ng3D1 ASP 106 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 3ng3D1 ASP 106 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 3ng3D1 GLY 107 H 0.00 0.10 -0.34 -0.55 8.43 7.65 3ng3D1 GLY 107 HA2 0.01 0.07 0.44 -0.51 4.01 4.02 3ng3D1 GLY 107 HA3 0.00 0.06 0.25 -0.51 4.01 3.82 3ng3D1 VAL 108 H 0.00 0.43 -0.10 -0.55 8.24 8.02 3ng3D1 VAL 108 HA 0.01 -0.03 0.51 -0.75 4.13 3.87 3ng3D1 VAL 108 HB -0.00 0.10 0.15 -0.04 2.12 2.33 3ng3D1 VAL 108 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 3ng3D1 VAL 108 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 3ng3D1 ARG 109 H 0.00 0.56 -0.15 -0.55 8.46 8.32 3ng3D1 ARG 109 HA 0.01 0.08 0.32 -0.75 4.34 3.99 3ng3D1 ARG 109 HB2 0.00 0.01 0.14 -0.04 1.90 2.02 3ng3D1 ARG 109 HB3 0.00 0.06 0.18 -0.04 1.80 2.00 3ng3D1 ARG 109 HG2 0.01 -0.03 -0.20 -0.04 1.67 1.41 3ng3D1 ARG 109 HG3 0.00 0.16 0.04 -0.04 1.67 1.83 3ng3D1 ARG 109 HD2 0.00 0.06 -0.08 -0.04 3.22 3.16 3ng3D1 ARG 109 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.13 3ng3D1 ALA 110 H 0.01 0.54 -0.13 -0.55 8.40 8.27 3ng3D1 ALA 110 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3ng3D1 ALA 110 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3ng3D1 ASP 111 H 0.01 0.45 -0.32 -0.55 8.40 8.00 3ng3D1 ASP 111 HA 0.02 -0.08 0.50 -0.75 4.63 4.31 3ng3D1 ASP 111 HB2 0.02 0.04 0.20 -0.04 2.71 2.93 3ng3D1 ASP 111 HB3 0.02 0.20 0.24 -0.04 2.70 3.11 3ng3D1 ILE 112 H 0.02 0.48 -0.14 -0.55 8.25 8.06 3ng3D1 ILE 112 HA 0.03 -0.01 0.38 -0.75 4.18 3.83 3ng3D1 ILE 112 HB 0.02 0.16 0.10 -0.04 1.89 2.13 3ng3D1 ILE 112 HG12 0.03 -0.06 -0.09 -0.04 1.49 1.32 3ng3D1 ILE 112 HG13 0.02 0.03 -0.00 -0.04 1.21 1.22 3ng3D1 ILE 112 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3ng3D1 ILE 112 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.68 3ng3D1 ALA 113 H 0.02 0.51 -0.07 -0.55 8.40 8.31 3ng3D1 ALA 113 HA 0.02 0.25 0.57 -0.75 4.34 4.42 3ng3D1 ALA 113 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3ng3D1 ALA 114 H 0.02 0.47 -0.25 -0.55 8.40 8.09 3ng3D1 ALA 114 HA 0.01 0.04 0.46 -0.75 4.34 4.10 3ng3D1 ALA 114 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 3ng3D1 VAL 115 H 0.02 0.33 -0.25 -0.55 8.24 7.79 3ng3D1 VAL 115 HA 0.02 -0.03 0.38 -0.75 4.13 3.75 3ng3D1 VAL 115 HB 0.02 0.16 0.06 -0.04 2.12 2.33 3ng3D1 VAL 115 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 3ng3D1 VAL 115 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 3ng3D1 ARG 116 H 0.02 0.48 -0.18 -0.55 8.46 8.23 3ng3D1 ARG 116 HA 0.02 0.02 0.26 -0.75 4.34 3.89 3ng3D1 ARG 116 HB2 0.02 -0.00 0.04 -0.04 1.90 1.92 3ng3D1 ARG 116 HB3 0.02 0.02 0.24 -0.04 1.80 2.03 3ng3D1 ARG 116 HG2 0.02 0.04 0.04 -0.04 1.67 1.72 3ng3D1 ARG 116 HG3 0.02 -0.07 -0.28 -0.04 1.67 1.30 3ng3D1 ARG 116 HD2 0.02 0.00 -0.10 -0.04 3.22 3.11 3ng3D1 ARG 116 HD3 0.02 -0.01 0.06 -0.04 3.22 3.25 3ng3D1 GLY 117 H 0.02 0.49 -0.27 -0.55 8.43 8.12 3ng3D1 GLY 117 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 3ng3D1 GLY 117 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 3ng3D1 ALA 118 H 0.02 0.36 -0.43 -0.55 8.40 7.79 3ng3D1 ALA 118 HA 0.01 0.06 0.62 -0.75 4.34 4.28 3ng3D1 ALA 118 HB3 0.02 -0.03 0.09 -0.04 1.41 1.46 3ng3D1 VAL 119 H 0.02 0.44 -0.19 -0.55 8.24 7.96 3ng3D1 VAL 119 HA 0.01 0.11 0.49 -0.75 4.13 4.00 3ng3D1 VAL 119 HB 0.01 -0.07 -0.04 -0.04 2.12 1.99 3ng3D1 VAL 119 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 3ng3D1 VAL 119 HG23 0.02 0.07 -0.19 -0.04 0.95 0.82 3ng3D1 GLY 120 H 0.01 0.17 -0.37 -0.55 8.43 7.70 3ng3D1 GLY 120 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 3ng3D1 GLY 120 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 3ng3D1 GLY 121 H 0.01 0.10 0.22 -0.55 8.43 8.22 3ng3D1 GLY 121 HA2 0.02 0.12 0.40 -0.51 4.01 4.04 3ng3D1 GLY 121 HA3 0.02 -0.07 0.32 -0.51 4.01 3.77 3ng3D1 ALA 122 H 0.02 0.34 -0.28 -0.55 8.40 7.93 3ng3D1 ALA 122 HA 0.03 0.06 0.44 -0.75 4.34 4.12 3ng3D1 ALA 122 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 3ng3D1 VAL 123 H 0.04 0.44 0.34 -0.55 8.24 8.51 3ng3D1 VAL 123 HA 0.09 0.11 0.64 -0.75 4.13 4.21 3ng3D1 VAL 123 HB 0.04 -0.08 0.15 -0.04 2.12 2.20 3ng3D1 VAL 123 HG13 0.13 -0.03 -0.21 -0.04 0.97 0.82 3ng3D1 VAL 123 HG23 0.10 0.04 0.05 -0.04 0.95 1.10 3ng3D1 LEU 124 H 0.09 0.21 0.22 -0.55 8.37 8.34 3ng3D1 LEU 124 HA 0.04 0.23 1.01 -0.75 4.35 4.87 3ng3D1 LEU 124 HB2 0.04 0.14 -0.10 -0.04 1.64 1.68 3ng3D1 LEU 124 HB3 0.06 -0.02 0.16 -0.04 1.64 1.80 3ng3D1 LEU 124 HG 0.05 -0.10 -0.36 -0.04 1.64 1.18 3ng3D1 LEU 124 HD13 0.03 0.03 -0.07 -0.04 0.93 0.87 3ng3D1 LEU 124 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 3ng3D1 LYS 125 H 0.02 0.80 0.34 -0.55 8.42 9.02 3ng3D1 LYS 125 HA 0.15 0.17 0.79 -0.75 4.32 4.68 3ng3D1 LYS 125 HB2 -0.02 -0.08 -0.01 -0.04 1.87 1.72 3ng3D1 LYS 125 HB3 0.02 -0.06 -0.22 -0.04 1.79 1.49 3ng3D1 LYS 125 HG2 -0.16 0.02 -0.36 -0.04 1.46 0.92 3ng3D1 LYS 125 HG3 -0.13 0.09 -0.26 -0.04 1.46 1.12 3ng3D1 LYS 125 HD2 -0.22 -0.07 -0.24 -0.04 1.69 1.12 3ng3D1 LYS 125 HD3 -0.72 -0.02 -0.25 -0.04 1.68 0.65 3ng3D1 LYS 125 HE2 -0.58 0.01 -0.22 -0.04 2.99 2.16 3ng3D1 LYS 125 HE3 -0.60 0.06 -0.23 -0.04 2.99 2.18 3ng3D1 VAL 126 H 0.10 0.56 0.13 -0.55 8.24 8.48 3ng3D1 VAL 126 HA 0.06 0.21 0.97 -0.75 4.13 4.61 3ng3D1 VAL 126 HB 0.05 0.02 0.17 -0.04 2.12 2.32 3ng3D1 VAL 126 HG13 0.04 -0.03 -0.29 -0.04 0.97 0.65 3ng3D1 VAL 126 HG23 0.04 0.02 -0.16 -0.04 0.95 0.82 3ng3D1 ILE 127 H 0.07 0.90 0.24 -0.55 8.25 8.92 3ng3D1 ILE 127 HA 0.07 0.15 0.54 -0.75 4.18 4.18 3ng3D1 ILE 127 HB 0.11 0.04 0.11 -0.04 1.89 2.11 3ng3D1 ILE 127 HG12 0.11 -0.07 -0.31 -0.04 1.49 1.18 3ng3D1 ILE 127 HG13 0.10 0.10 -0.30 -0.04 1.21 1.07 3ng3D1 ILE 127 HG23 0.09 -0.06 -0.37 -0.04 0.93 0.54 3ng3D1 ILE 127 HD13 0.29 -0.01 -0.30 -0.04 0.88 0.82 3ng3D1 VAL 128 H 0.03 0.65 0.31 -0.55 8.24 8.69 3ng3D1 VAL 128 HA 0.01 0.13 0.66 -0.75 4.13 4.18 3ng3D1 VAL 128 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 3ng3D1 VAL 128 HG13 0.02 0.06 -0.09 -0.04 0.97 0.91 3ng3D1 VAL 128 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 3ng3D1 GLU 129 H 0.02 0.13 -0.09 -0.55 8.60 8.10 3ng3D1 GLU 129 HA -0.02 -0.02 0.51 -0.75 4.29 4.01 3ng3D1 GLU 129 HB2 -0.05 0.08 -0.10 -0.04 2.09 1.99 3ng3D1 GLU 129 HB3 -0.11 0.08 0.30 -0.04 1.99 2.23 3ng3D1 GLU 129 HG2 -0.29 0.08 0.08 -0.04 2.34 2.17 3ng3D1 GLU 129 HG3 -0.22 -0.14 0.08 -0.04 2.34 2.02 3ng3D1 SER 130 H -0.01 0.59 0.17 -0.55 8.46 8.67 3ng3D1 SER 130 HA -0.02 0.10 0.19 -0.75 4.49 4.01 3ng3D1 SER 130 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 3ng3D1 SER 130 HB3 0.00 0.09 0.06 -0.04 3.93 4.04 3ng3D1 SER 131 H -0.02 0.13 -0.30 -0.55 8.46 7.73 3ng3D1 SER 131 HA -0.01 0.06 0.29 -0.75 4.49 4.07 3ng3D1 SER 131 HB2 0.02 0.25 -0.23 -0.04 3.95 3.95 3ng3D1 SER 131 HB3 0.01 0.17 -0.14 -0.04 3.93 3.92 3ng3D1 ALA 132 H -0.12 0.32 -0.31 -0.55 8.40 7.75 3ng3D1 ALA 132 HA -0.08 0.13 0.69 -0.75 4.34 4.33 3ng3D1 ALA 132 HB3 -0.42 0.03 0.08 -0.04 1.41 1.07 3ng3D1 LEU 133 H -0.06 0.40 -0.04 -0.55 8.37 8.12 3ng3D1 LEU 133 HA -0.03 0.06 0.37 -0.75 4.35 3.99 3ng3D1 LEU 133 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 3ng3D1 LEU 133 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.44 3ng3D1 LEU 133 HG -0.05 0.20 -0.03 -0.04 1.64 1.72 3ng3D1 LEU 133 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3ng3D1 LEU 133 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.72 3ng3D1 LEU 134 H -0.02 0.60 -0.10 -0.55 8.37 8.31 3ng3D1 LEU 134 HA -0.00 0.02 0.37 -0.75 4.35 3.99 3ng3D1 LEU 134 HB2 -0.00 0.03 0.01 -0.04 1.64 1.63 3ng3D1 LEU 134 HB3 0.00 0.00 -0.06 -0.04 1.64 1.55 3ng3D1 LEU 134 HG -0.01 0.08 -0.03 -0.04 1.64 1.64 3ng3D1 LEU 134 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 3ng3D1 LEU 134 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 3ng3D1 ALA 135 H -0.01 0.23 -0.43 -0.55 8.40 7.65 3ng3D1 ALA 135 HA 0.01 0.05 0.47 -0.75 4.34 4.12 3ng3D1 ALA 135 HB3 0.02 -0.00 0.13 -0.04 1.41 1.51 3ng3D1 LEU 136 H -0.01 0.32 -0.27 -0.55 8.37 7.87 3ng3D1 LEU 136 HA 0.01 0.16 0.64 -0.75 4.35 4.40 3ng3D1 LEU 136 HB2 -0.01 0.08 0.08 -0.04 1.64 1.74 3ng3D1 LEU 136 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 3ng3D1 LEU 136 HG 0.02 -0.04 -0.05 -0.04 1.64 1.52 3ng3D1 LEU 136 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 3ng3D1 LEU 136 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 3ng3D1 ALA 137 H -0.00 0.39 -0.21 -0.55 8.40 8.03 3ng3D1 ALA 137 HA 0.01 0.19 0.89 -0.75 4.34 4.67 3ng3D1 ALA 137 HB3 0.00 -0.02 0.13 -0.04 1.41 1.48 3ng3D1 ASP 138 H 0.01 0.18 0.23 -0.55 8.40 8.27 3ng3D1 ASP 138 HA 0.02 0.26 0.68 -0.75 4.63 4.83 3ng3D1 ASP 138 HB2 0.03 -0.11 0.16 -0.04 2.71 2.75 3ng3D1 ASP 138 HB3 0.02 0.29 -0.20 -0.04 2.70 2.78 3ng3D1 GLU 139 H 0.03 0.26 0.17 -0.55 8.60 8.51 3ng3D1 GLU 139 HA 0.02 0.07 0.38 -0.75 4.29 4.00 3ng3D1 GLU 139 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 3ng3D1 GLU 139 HB3 0.03 0.06 0.05 -0.04 1.99 2.09 3ng3D1 GLU 139 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 3ng3D1 GLU 139 HG3 0.02 0.02 0.12 -0.04 2.34 2.46 3ng3D1 HIS 140 H 0.13 0.13 -0.13 -0.55 8.41 7.99 3ng3D1 HIS 140 HA -0.00 0.11 0.31 -0.75 4.63 4.29 3ng3D1 HIS 140 HB2 -0.00 0.03 0.08 -0.04 3.26 3.34 3ng3D1 HIS 140 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 3ng3D1 HIS 140 HD2 -0.00 0.02 -0.08 -0.04 6.97 6.87 3ng3D1 HIS 140 HE1 -0.00 0.05 -0.01 -0.04 7.75 7.75 3ng3D1 THR 141 H 0.03 0.15 -0.41 -0.55 8.28 7.51 3ng3D1 THR 141 HA -0.12 0.08 0.43 -0.75 4.39 4.03 3ng3D1 THR 141 HB -0.01 0.07 0.14 -0.04 4.32 4.48 3ng3D1 THR 141 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.08 3ng3D1 LEU 142 H -0.02 0.34 -0.18 -0.55 8.37 7.97 3ng3D1 LEU 142 HA -0.03 0.01 0.41 -0.75 4.35 3.99 3ng3D1 LEU 142 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.57 3ng3D1 LEU 142 HB3 -0.01 0.17 0.16 -0.04 1.64 1.92 3ng3D1 LEU 142 HG -0.01 0.07 -0.26 -0.04 1.64 1.40 3ng3D1 LEU 142 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 3ng3D1 LEU 142 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3ng3D1 VAL 143 H -0.03 0.47 -0.11 -0.55 8.24 8.02 3ng3D1 VAL 143 HA -0.02 0.05 0.37 -0.75 4.13 3.77 3ng3D1 VAL 143 HB -0.03 0.05 0.15 -0.04 2.12 2.25 3ng3D1 VAL 143 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 3ng3D1 VAL 143 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 3ng3D1 ARG 144 H -0.20 0.55 -0.15 -0.55 8.46 8.10 3ng3D1 ARG 144 HA -0.11 0.02 0.31 -0.75 4.34 3.81 3ng3D1 ARG 144 HB2 -0.17 0.08 0.19 -0.04 1.90 1.95 3ng3D1 ARG 144 HB3 -0.11 -0.07 0.02 -0.04 1.80 1.59 3ng3D1 ARG 144 HG2 -0.22 -0.02 0.03 -0.04 1.67 1.42 3ng3D1 ARG 144 HG3 -0.71 0.14 0.07 -0.04 1.67 1.14 3ng3D1 ARG 144 HD2 -0.30 -0.02 -0.03 -0.04 3.22 2.82 3ng3D1 ARG 144 HD3 -0.21 -0.02 -0.02 -0.04 3.22 2.93 3ng3D1 VAL 145 H -0.06 0.52 -0.17 -0.55 8.24 7.98 3ng3D1 VAL 145 HA -0.03 -0.03 0.41 -0.75 4.13 3.73 3ng3D1 VAL 145 HB -0.02 0.11 0.16 -0.04 2.12 2.32 3ng3D1 VAL 145 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3ng3D1 VAL 145 HG23 -0.03 0.04 0.03 -0.04 0.95 0.95 3ng3D1 CYS 146 H -0.02 0.55 -0.10 -0.55 8.50 8.38 3ng3D1 CYS 146 HA 0.00 -0.04 0.40 -0.75 4.58 4.19 3ng3D1 CYS 146 HB2 -0.01 0.15 0.14 -0.04 2.97 3.21 3ng3D1 CYS 146 HB3 -0.01 0.04 -0.10 -0.04 2.97 2.86 3ng3D1 ARG 147 H -0.02 0.57 -0.09 -0.55 8.46 8.37 3ng3D1 ARG 147 HA -0.01 0.11 0.47 -0.75 4.34 4.15 3ng3D1 ARG 147 HB2 -0.03 0.05 0.14 -0.04 1.90 2.03 3ng3D1 ARG 147 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.72 3ng3D1 ARG 147 HG2 -0.01 0.10 0.08 -0.04 1.67 1.80 3ng3D1 ARG 147 HG3 -0.02 0.09 0.08 -0.04 1.67 1.78 3ng3D1 ARG 147 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3ng3D1 ARG 147 HD3 -0.02 -0.07 -0.10 -0.04 3.22 2.99 3ng3D1 ALA 148 H -0.02 0.56 -0.15 -0.55 8.40 8.24 3ng3D1 ALA 148 HA -0.00 -0.00 0.44 -0.75 4.34 4.01 3ng3D1 ALA 148 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3ng3D1 ALA 149 H 0.00 0.46 -0.23 -0.55 8.40 8.08 3ng3D1 ALA 149 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 3ng3D1 ALA 149 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3ng3D1 GLU 150 H 0.00 0.50 -0.10 -0.55 8.60 8.45 3ng3D1 GLU 150 HA 0.00 0.13 0.41 -0.75 4.29 4.08 3ng3D1 GLU 150 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3ng3D1 GLU 150 HB3 -0.00 0.08 0.16 -0.04 1.99 2.18 3ng3D1 GLU 150 HG2 -0.00 -0.03 -0.21 -0.04 2.34 2.05 3ng3D1 GLU 150 HG3 -0.01 0.04 0.01 -0.04 2.34 2.35 3ng3D1 ASP 151 H 0.00 0.52 -0.17 -0.55 8.40 8.20 3ng3D1 ASP 151 HA 0.00 0.03 0.36 -0.75 4.63 4.27 3ng3D1 ASP 151 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 3ng3D1 ASP 151 HB3 0.00 -0.08 0.01 -0.04 2.70 2.60 3ng3D1 ALA 152 H 0.01 0.41 -0.28 -0.55 8.40 7.99 3ng3D1 ALA 152 HA 0.01 0.05 0.55 -0.75 4.34 4.19 3ng3D1 ALA 152 HB3 0.01 -0.05 0.06 -0.04 1.41 1.40 3ng3D1 GLY 153 H 0.01 0.42 -0.54 -0.55 8.43 7.77 3ng3D1 GLY 153 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 3ng3D1 GLY 153 HA3 0.02 0.05 0.60 -0.51 4.01 4.17 3ng3D1 ALA 154 H 0.02 0.45 -0.01 -0.55 8.40 8.32 3ng3D1 ALA 154 HA 0.05 0.02 0.43 -0.75 4.34 4.08 3ng3D1 ALA 154 HB3 0.05 -0.04 -0.07 -0.04 1.41 1.31 3ng3D1 ASP 155 H 0.10 0.50 0.41 -0.55 8.40 8.87 3ng3D1 ASP 155 HA 0.02 0.24 0.91 -0.75 4.63 5.04 3ng3D1 ASP 155 HB2 0.25 -0.11 0.09 -0.04 2.71 2.90 3ng3D1 ASP 155 HB3 0.13 -0.03 0.12 -0.04 2.70 2.89 3ng3D1 PHE 156 H 0.21 0.43 0.32 -0.55 8.34 8.75 3ng3D1 PHE 156 HA 0.01 0.33 0.76 -0.75 4.62 4.96 3ng3D1 PHE 156 HB2 0.01 -0.09 -0.10 -0.04 3.15 2.93 3ng3D1 PHE 156 HB3 0.01 -0.03 -0.27 -0.04 3.06 2.72 3ng3D1 PHE 156 HD2 0.01 -0.08 -0.48 -0.04 7.28 6.69 3ng3D1 PHE 156 HE2 -0.01 0.02 -0.22 -0.04 7.38 7.13 3ng3D1 PHE 156 HZ -0.06 0.11 -0.12 -0.04 7.32 7.21 3ng3D1 VAL 157 H 0.09 0.64 0.22 -0.55 8.24 8.64 3ng3D1 VAL 157 HA 0.09 0.17 0.82 -0.75 4.13 4.45 3ng3D1 VAL 157 HB 0.04 -0.08 0.07 -0.04 2.12 2.10 3ng3D1 VAL 157 HG13 0.02 0.01 -0.04 -0.04 0.97 0.93 3ng3D1 VAL 157 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 3ng3D1 LYS 158 H 0.07 0.63 0.28 -0.55 8.42 8.84 3ng3D1 LYS 158 HA 0.08 0.35 0.99 -0.75 4.32 4.98 3ng3D1 LYS 158 HB2 0.07 0.04 -0.34 -0.04 1.87 1.60 3ng3D1 LYS 158 HB3 0.07 0.00 -0.37 -0.04 1.79 1.45 3ng3D1 LYS 158 HG2 0.07 -0.19 -0.37 -0.04 1.46 0.93 3ng3D1 LYS 158 HG3 0.05 0.10 -0.09 -0.04 1.46 1.48 3ng3D1 LYS 158 HD2 0.00 0.05 -0.24 -0.04 1.69 1.46 3ng3D1 LYS 158 HD3 0.04 0.01 -0.28 -0.04 1.68 1.41 3ng3D1 LYS 158 HE2 0.11 0.07 -0.17 -0.04 2.99 2.96 3ng3D1 LYS 158 HE3 0.05 -0.07 -0.18 -0.04 2.99 2.75 3ng3D1 THR 159 H 0.05 0.53 0.31 -0.55 8.28 8.62 3ng3D1 THR 159 HA 0.03 0.04 0.30 -0.75 4.39 4.00 3ng3D1 THR 159 HB 0.02 -0.07 0.01 -0.04 4.32 4.23 3ng3D1 THR 159 HG23 0.02 0.06 0.04 -0.04 1.22 1.30 3ng3D1 SER 160 H 0.06 0.29 0.02 -0.55 8.46 8.28 3ng3D1 SER 160 HA 0.05 0.07 0.98 -0.75 4.49 4.84 3ng3D1 SER 160 HB2 0.05 0.20 -0.13 -0.04 3.95 4.02 3ng3D1 SER 160 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 3ng3D1 THR 161 H 0.09 0.12 0.18 -0.55 8.28 8.12 3ng3D1 THR 161 HA 0.37 0.24 0.59 -0.75 4.39 4.84 3ng3D1 THR 161 HB -0.21 0.07 0.04 -0.04 4.32 4.17 3ng3D1 THR 161 HG23 -0.05 0.11 0.02 -0.04 1.22 1.26 3ng3D1 GLY 162 H 0.08 0.04 -0.04 -0.55 8.43 7.97 3ng3D1 GLY 162 HA2 -0.05 -0.03 0.23 -0.51 4.01 3.65 3ng3D1 GLY 162 HA3 -0.10 0.17 0.58 -0.51 4.01 4.15 3ng3D1 PHE 163 H 0.15 -0.17 -0.11 -0.55 8.34 7.66 3ng3D1 PHE 163 HA -0.01 0.27 0.86 -0.75 4.62 4.99 3ng3D1 PHE 163 HB2 -0.15 -0.06 -0.12 -0.04 3.15 2.78 3ng3D1 PHE 163 HB3 -0.08 0.03 -0.00 -0.04 3.06 2.97 3ng3D1 PHE 163 HD2 -0.02 0.02 -0.19 -0.04 7.28 7.05 3ng3D1 PHE 163 HE2 0.20 -0.01 -0.08 -0.04 7.38 7.45 3ng3D1 PHE 163 HZ 0.11 -0.07 -0.24 -0.04 7.32 7.09 3ng3D1 HIS 164 H 0.16 -0.15 0.11 -0.55 8.41 7.98 3ng3D1 HIS 164 HA 0.02 0.25 0.67 -0.75 4.63 4.81 3ng3D1 HIS 164 HB2 0.01 -0.02 0.13 -0.04 3.26 3.34 3ng3D1 HIS 164 HB3 0.01 -0.02 0.11 -0.04 3.20 3.26 3ng3D1 HIS 164 HD2 -0.01 0.05 0.05 -0.04 6.97 7.01 3ng3D1 HIS 164 HE1 -0.00 0.09 0.00 -0.04 7.75 7.80 3ng3D1 PRO 165 HA -0.04 0.11 0.29 -0.51 4.44 4.29 3ng3D1 PRO 165 HB2 -0.08 0.05 -0.08 -0.04 2.28 2.13 3ng3D1 PRO 165 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 3ng3D1 PRO 165 HG2 -0.27 0.04 0.07 -0.04 2.03 1.83 3ng3D1 PRO 165 HG3 -0.16 0.08 0.08 -0.04 2.03 1.99 3ng3D1 PRO 165 HD2 -1.33 0.05 0.22 -0.04 3.68 2.58 3ng3D1 PRO 165 HD3 -0.32 0.26 0.27 -0.04 3.65 3.82 3ng3D1 SER 166 H 0.48 0.02 -0.36 -0.55 8.46 8.05 3ng3D1 SER 166 HA 0.09 0.14 0.45 -0.75 4.49 4.41 3ng3D1 SER 166 HB2 0.07 0.21 -0.15 -0.04 3.95 4.05 3ng3D1 SER 166 HB3 0.25 -0.00 -0.01 -0.04 3.93 4.12 3ng3D1 GLY 167 H 0.11 0.36 -0.37 -0.55 8.43 7.99 3ng3D1 GLY 167 HA2 0.02 0.05 0.10 -0.51 4.01 3.67 3ng3D1 GLY 167 HA3 0.02 0.18 0.70 -0.51 4.01 4.41 3ng3D1 GLY 168 H 0.01 0.20 -0.02 -0.55 8.43 8.07 3ng3D1 GLY 168 HA2 0.02 -0.01 0.80 -0.51 4.01 4.30 3ng3D1 GLY 168 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 3ng3D1 ALA 169 H 0.01 0.51 0.24 -0.55 8.40 8.61 3ng3D1 ALA 169 HA 0.01 -0.07 0.44 -0.75 4.34 3.96 3ng3D1 ALA 169 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 3ng3D1 SER 170 H 0.00 0.11 0.24 -0.55 8.46 8.26 3ng3D1 SER 170 HA -0.00 0.27 0.80 -0.75 4.49 4.81 3ng3D1 SER 170 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 3ng3D1 SER 170 HB3 0.00 0.17 -0.02 -0.04 3.93 4.04 3ng3D1 VAL 171 H -0.00 0.25 0.11 -0.55 8.24 8.04 3ng3D1 VAL 171 HA -0.01 0.14 0.40 -0.75 4.13 3.90 3ng3D1 VAL 171 HB -0.01 -0.04 0.12 -0.04 2.12 2.16 3ng3D1 VAL 171 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 3ng3D1 VAL 171 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 3ng3D1 ARG 172 H -0.00 0.09 -0.09 -0.55 8.46 7.90 3ng3D1 ARG 172 HA -0.00 0.16 0.33 -0.75 4.34 4.07 3ng3D1 ARG 172 HB2 0.00 0.07 0.08 -0.04 1.90 2.01 3ng3D1 ARG 172 HB3 0.00 -0.05 0.07 -0.04 1.80 1.77 3ng3D1 ARG 172 HG2 0.00 -0.02 -0.24 -0.04 1.67 1.38 3ng3D1 ARG 172 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 3ng3D1 ARG 172 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3ng3D1 ARG 172 HD3 0.00 0.03 0.00 -0.04 3.22 3.22 3ng3D1 ALA 173 H 0.00 0.01 -0.35 -0.55 8.40 7.52 3ng3D1 ALA 173 HA 0.00 0.07 0.32 -0.75 4.34 3.97 3ng3D1 ALA 173 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 3ng3D1 VAL 174 H -0.00 0.49 -0.09 -0.55 8.24 8.09 3ng3D1 VAL 174 HA 0.00 -0.03 0.29 -0.75 4.13 3.64 3ng3D1 VAL 174 HB -0.01 0.08 0.11 -0.04 2.12 2.26 3ng3D1 VAL 174 HG13 -0.01 0.08 -0.33 -0.04 0.97 0.67 3ng3D1 VAL 174 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.87 3ng3D1 ALA 175 H -0.00 0.52 -0.11 -0.55 8.40 8.26 3ng3D1 ALA 175 HA -0.01 0.31 0.51 -0.75 4.34 4.40 3ng3D1 ALA 175 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.48 3ng3D1 LEU 176 H 0.00 0.56 -0.07 -0.55 8.37 8.31 3ng3D1 LEU 176 HA 0.00 0.02 0.45 -0.75 4.35 4.08 3ng3D1 LEU 176 HB2 0.00 0.07 0.15 -0.04 1.64 1.82 3ng3D1 LEU 176 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 3ng3D1 LEU 176 HG 0.00 0.13 0.11 -0.04 1.64 1.84 3ng3D1 LEU 176 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.79 3ng3D1 LEU 176 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3ng3D1 MET 177 H 0.00 0.49 -0.26 -0.55 8.47 8.15 3ng3D1 MET 177 HA -0.00 -0.01 0.28 -0.75 4.52 4.04 3ng3D1 MET 177 HB2 0.01 0.11 0.06 -0.04 2.15 2.28 3ng3D1 MET 177 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 3ng3D1 MET 177 HG2 0.00 -0.04 -0.07 -0.04 2.63 2.48 3ng3D1 MET 177 HG3 0.00 0.13 0.02 -0.04 2.56 2.67 3ng3D1 MET 177 HE3 0.03 0.03 -0.32 -0.04 2.10 1.80 3ng3D1 ALA 178 H -0.01 0.58 -0.09 -0.55 8.40 8.34 3ng3D1 ALA 178 HA -0.02 0.02 0.34 -0.75 4.34 3.92 3ng3D1 ALA 178 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 3ng3D1 GLU 179 H -0.01 0.52 -0.13 -0.55 8.60 8.44 3ng3D1 GLU 179 HA -0.01 0.04 0.50 -0.75 4.29 4.06 3ng3D1 GLU 179 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 3ng3D1 GLU 179 HB3 0.00 0.06 0.12 -0.04 1.99 2.12 3ng3D1 GLU 179 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.39 3ng3D1 GLU 179 HG3 0.00 -0.05 0.02 -0.04 2.34 2.28 3ng3D1 ALA 180 H -0.00 0.39 -0.24 -0.55 8.40 8.00 3ng3D1 ALA 180 HA -0.00 -0.00 0.32 -0.75 4.34 3.90 3ng3D1 ALA 180 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 3ng3D1 VAL 181 H -0.02 0.31 -0.32 -0.55 8.24 7.67 3ng3D1 VAL 181 HA -0.02 0.22 0.95 -0.75 4.13 4.53 3ng3D1 VAL 181 HB -0.04 -0.10 0.10 -0.04 2.12 2.03 3ng3D1 VAL 181 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.74 3ng3D1 VAL 181 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86 3ng3D1 GLY 182 H -0.02 0.36 -0.09 -0.55 8.43 8.14 3ng3D1 GLY 182 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 3ng3D1 GLY 182 HA3 -0.02 0.01 0.24 -0.51 4.01 3.74 3ng3D1 GLY 183 H -0.04 0.14 -0.16 -0.55 8.43 7.83 3ng3D1 GLY 183 HA2 -0.05 0.05 0.28 -0.51 4.01 3.77 3ng3D1 GLY 183 HA3 -0.03 0.02 0.42 -0.51 4.01 3.91 3ng3D1 ARG 184 H -0.04 0.47 -0.32 -0.55 8.46 8.02 3ng3D1 ARG 184 HA -0.04 0.10 0.77 -0.75 4.34 4.41 3ng3D1 ARG 184 HB2 -0.03 0.08 0.07 -0.04 1.90 1.97 3ng3D1 ARG 184 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 3ng3D1 ARG 184 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 3ng3D1 ARG 184 HG3 -0.02 0.15 -0.06 -0.04 1.67 1.70 3ng3D1 ARG 184 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 3ng3D1 ARG 184 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 3ng3D1 LEU 185 H -0.08 0.06 -0.02 -0.55 8.37 7.78 3ng3D1 LEU 185 HA -0.17 0.25 0.74 -0.75 4.35 4.42 3ng3D1 LEU 185 HB2 -0.08 -0.13 -0.05 -0.04 1.64 1.33 3ng3D1 LEU 185 HB3 -0.14 0.02 -0.23 -0.04 1.64 1.25 3ng3D1 LEU 185 HG -0.05 0.19 -0.16 -0.04 1.64 1.59 3ng3D1 LEU 185 HD13 -0.03 0.01 -0.29 -0.04 0.93 0.58 3ng3D1 LEU 185 HD23 -0.00 -0.06 -0.38 -0.04 0.89 0.40 3ng3D1 GLY 186 H -0.78 0.49 0.25 -0.55 8.43 7.84 3ng3D1 GLY 186 HA2 -0.39 0.11 0.61 -0.51 4.01 3.84 3ng3D1 GLY 186 HA3 -1.56 0.02 0.32 -0.51 4.01 2.27 3ng3D1 VAL 187 H -0.04 0.17 0.20 -0.55 8.24 8.02 3ng3D1 VAL 187 HA 0.11 0.31 0.84 -0.75 4.13 4.64 3ng3D1 VAL 187 HB 0.01 0.09 0.16 -0.04 2.12 2.34 3ng3D1 VAL 187 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 3ng3D1 VAL 187 HG23 -0.02 0.02 -0.24 -0.04 0.95 0.67 3ng3D1 LYS 188 H 0.21 0.68 0.29 -0.55 8.42 9.05 3ng3D1 LYS 188 HA 0.11 0.35 1.00 -0.75 4.32 5.03 3ng3D1 LYS 188 HB2 -0.01 0.07 -0.14 -0.04 1.87 1.75 3ng3D1 LYS 188 HB3 0.06 -0.10 0.00 -0.04 1.79 1.71 3ng3D1 LYS 188 HG2 0.01 -0.16 -0.45 -0.04 1.46 0.83 3ng3D1 LYS 188 HG3 0.00 0.09 -0.46 -0.04 1.46 1.05 3ng3D1 LYS 188 HD2 -0.16 0.10 -0.26 -0.04 1.69 1.32 3ng3D1 LYS 188 HD3 -0.11 -0.03 -0.24 -0.04 1.68 1.26 3ng3D1 LYS 188 HE2 -0.01 -0.10 -0.23 -0.04 2.99 2.60 3ng3D1 LYS 188 HE3 -0.02 0.03 -0.39 -0.04 2.99 2.58 3ng3D1 ALA 189 H 0.03 0.63 0.34 -0.55 8.40 8.86 3ng3D1 ALA 189 HA 0.03 -0.03 0.94 -0.75 4.34 4.53 3ng3D1 ALA 189 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3ng3D1 SER 190 H 0.03 0.19 0.28 -0.55 8.46 8.41 3ng3D1 SER 190 HA 0.02 0.27 0.88 -0.75 4.49 4.91 3ng3D1 SER 190 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 3ng3D1 SER 190 HB3 0.04 0.05 -0.38 -0.04 3.93 3.60 3ng3D1 GLY 191 H 0.01 0.28 0.10 -0.55 8.43 8.29 3ng3D1 GLY 191 HA2 -0.01 0.06 0.37 -0.51 4.01 3.91 3ng3D1 GLY 191 HA3 0.01 0.02 0.49 -0.51 4.01 4.03 3ng3D1 GLY 192 H -0.03 0.17 0.13 -0.55 8.43 8.15 3ng3D1 GLY 192 HA2 -0.02 0.07 0.27 -0.51 4.01 3.82 3ng3D1 GLY 192 HA3 -0.01 0.12 0.37 -0.51 4.01 3.97 3ng3D1 ILE 193 H -0.00 0.04 -0.26 -0.55 8.25 7.48 3ng3D1 ILE 193 HA -0.00 0.10 0.59 -0.75 4.18 4.12 3ng3D1 ILE 193 HB 0.01 0.02 0.07 -0.04 1.89 1.95 3ng3D1 ILE 193 HG12 -0.00 0.06 -0.24 -0.04 1.49 1.27 3ng3D1 ILE 193 HG13 0.00 -0.05 -0.39 -0.04 1.21 0.73 3ng3D1 ILE 193 HG23 0.00 0.01 -0.26 -0.04 0.93 0.65 3ng3D1 ILE 193 HD13 0.01 0.01 -0.28 -0.04 0.88 0.58 3ng3D1 ARG 194 H 0.00 0.13 0.18 -0.55 8.46 8.22 3ng3D1 ARG 194 HA 0.01 0.15 0.64 -0.75 4.34 4.38 3ng3D1 ARG 194 HB2 -0.00 0.03 0.01 -0.04 1.90 1.90 3ng3D1 ARG 194 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 3ng3D1 ARG 194 HG2 -0.01 -0.02 -0.18 -0.04 1.67 1.42 3ng3D1 ARG 194 HG3 -0.01 -0.05 -0.52 -0.04 1.67 1.05 3ng3D1 ARG 194 HD2 -0.01 0.06 -0.03 -0.04 3.22 3.20 3ng3D1 ARG 194 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3ng3D1 THR 195 H 0.00 0.03 0.15 -0.55 8.28 7.91 3ng3D1 THR 195 HA 0.01 0.34 0.82 -0.75 4.39 4.80 3ng3D1 THR 195 HB 0.00 0.05 0.12 -0.04 4.32 4.45 3ng3D1 THR 195 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 3ng3D1 ALA 196 H 0.01 0.32 0.21 -0.55 8.40 8.39 3ng3D1 ALA 196 HA 0.01 0.10 0.53 -0.75 4.34 4.23 3ng3D1 ALA 196 HB3 0.01 0.09 0.14 -0.04 1.41 1.61 3ng3D1 ALA 197 H 0.00 0.12 -0.11 -0.55 8.40 7.87 3ng3D1 ALA 197 HA -0.00 0.15 0.35 -0.75 4.34 4.08 3ng3D1 ALA 197 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 3ng3D1 ASP 198 H -0.00 0.03 -0.35 -0.55 8.40 7.53 3ng3D1 ASP 198 HA -0.01 0.08 0.41 -0.75 4.63 4.36 3ng3D1 ASP 198 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 3ng3D1 ASP 198 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 3ng3D1 ALA 199 H -0.00 0.46 -0.13 -0.55 8.40 8.18 3ng3D1 ALA 199 HA -0.02 -0.03 0.27 -0.75 4.34 3.80 3ng3D1 ALA 199 HB3 -0.00 0.06 0.04 -0.04 1.41 1.47 3ng3D1 LEU 200 H -0.02 0.78 -0.04 -0.55 8.37 8.54 3ng3D1 LEU 200 HA -0.06 0.05 0.38 -0.75 4.35 3.97 3ng3D1 LEU 200 HB2 -0.02 0.00 0.04 -0.04 1.64 1.63 3ng3D1 LEU 200 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 3ng3D1 LEU 200 HG -0.00 0.17 -0.01 -0.04 1.64 1.75 3ng3D1 LEU 200 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 3ng3D1 LEU 200 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 3ng3D1 ALA 201 H -0.02 0.55 -0.26 -0.55 8.40 8.12 3ng3D1 ALA 201 HA -0.02 0.03 0.48 -0.75 4.34 4.07 3ng3D1 ALA 201 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 3ng3D1 MET 202 H -0.04 0.51 -0.22 -0.55 8.47 8.18 3ng3D1 MET 202 HA -0.03 -0.03 0.41 -0.75 4.52 4.11 3ng3D1 MET 202 HB2 -0.05 0.18 0.08 -0.04 2.15 2.32 3ng3D1 MET 202 HB3 -0.03 -0.10 -0.00 -0.04 2.03 1.85 3ng3D1 MET 202 HG2 -0.02 0.30 -0.04 -0.04 2.63 2.83 3ng3D1 MET 202 HG3 -0.01 -0.10 -0.14 -0.04 2.56 2.28 3ng3D1 MET 202 HE3 -0.01 -0.01 -0.20 -0.04 2.10 1.85 3ng3D1 LEU 203 H -0.10 0.50 -0.00 -0.55 8.37 8.22 3ng3D1 LEU 203 HA -0.17 0.19 0.52 -0.75 4.35 4.14 3ng3D1 LEU 203 HB2 -0.17 0.01 0.11 -0.04 1.64 1.55 3ng3D1 LEU 203 HB3 -0.29 0.05 0.01 -0.04 1.64 1.37 3ng3D1 LEU 203 HG -0.25 0.02 -0.02 -0.04 1.64 1.35 3ng3D1 LEU 203 HD13 -0.40 -0.01 -0.10 -0.04 0.93 0.38 3ng3D1 LEU 203 HD23 -0.75 -0.00 -0.18 -0.04 0.89 -0.09 3ng3D1 ASP 204 H -0.06 0.55 -0.14 -0.55 8.40 8.20 3ng3D1 ASP 204 HA -0.04 0.08 0.47 -0.75 4.63 4.38 3ng3D1 ASP 204 HB2 -0.03 0.06 0.12 -0.04 2.71 2.83 3ng3D1 ASP 204 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.58 3ng3D1 ALA 205 H -0.04 0.30 -0.30 -0.55 8.40 7.82 3ng3D1 ALA 205 HA -0.02 0.04 0.56 -0.75 4.34 4.17 3ng3D1 ALA 205 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.46 3ng3D1 GLY 206 H -0.05 0.30 -0.47 -0.55 8.43 7.67 3ng3D1 GLY 206 HA2 -0.03 0.08 0.19 -0.51 4.01 3.74 3ng3D1 GLY 206 HA3 -0.02 0.09 0.82 -0.51 4.01 4.39 3ng3D1 ALA 207 H -0.05 0.51 0.16 -0.55 8.40 8.47 3ng3D1 ALA 207 HA 0.00 0.03 0.62 -0.75 4.34 4.24 3ng3D1 ALA 207 HB3 -0.04 -0.05 -0.08 -0.04 1.41 1.20 3ng3D1 THR 208 H 0.07 0.48 0.46 -0.55 8.28 8.75 3ng3D1 THR 208 HA 0.04 0.22 0.90 -0.75 4.39 4.79 3ng3D1 THR 208 HB 0.12 0.03 0.19 -0.04 4.32 4.62 3ng3D1 THR 208 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.18 3ng3D1 ARG 209 H 0.12 0.28 0.32 -0.55 8.46 8.62 3ng3D1 ARG 209 HA 0.19 0.34 0.63 -0.75 4.34 4.74 3ng3D1 ARG 209 HB2 0.17 0.06 -0.20 -0.04 1.90 1.89 3ng3D1 ARG 209 HB3 0.04 -0.21 -0.09 -0.04 1.80 1.49 3ng3D1 ARG 209 HG2 -0.19 -0.12 -0.16 -0.04 1.67 1.16 3ng3D1 ARG 209 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 3ng3D1 ARG 209 HD2 -0.09 -0.04 -0.24 -0.04 3.22 2.80 3ng3D1 ARG 209 HD3 -0.08 0.16 0.07 -0.04 3.22 3.34 3ng3D1 LEU 210 H 0.09 0.86 0.30 -0.55 8.37 9.07 3ng3D1 LEU 210 HA 0.03 0.23 1.14 -0.75 4.35 4.99 3ng3D1 LEU 210 HB2 0.07 0.01 -0.11 -0.04 1.64 1.57 3ng3D1 LEU 210 HB3 0.03 -0.06 -0.11 -0.04 1.64 1.45 3ng3D1 LEU 210 HG -0.02 0.03 -0.37 -0.04 1.64 1.24 3ng3D1 LEU 210 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 3ng3D1 LEU 210 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 3ng3D1 GLY 211 H 0.02 0.61 0.29 -0.55 8.43 8.81 3ng3D1 GLY 211 HA2 0.02 0.28 0.94 -0.51 4.01 4.74 3ng3D1 GLY 211 HA3 0.02 -0.07 0.31 -0.51 4.01 3.75 3ng3D1 LEU 212 H 0.04 0.70 0.23 -0.55 8.37 8.80 3ng3D1 LEU 212 HA 0.02 0.04 0.95 -0.75 4.35 4.61 3ng3D1 LEU 212 HB2 0.10 0.05 -0.09 -0.04 1.64 1.66 3ng3D1 LEU 212 HB3 0.06 -0.10 -0.14 -0.04 1.64 1.41 3ng3D1 LEU 212 HG 0.06 0.01 -0.47 -0.04 1.64 1.20 3ng3D1 LEU 212 HD13 0.06 0.02 -0.20 -0.04 0.93 0.77 3ng3D1 LEU 212 HD23 0.03 0.06 -0.21 -0.04 0.89 0.73 3ng3D1 SER 213 H -0.00 0.06 0.17 -0.55 8.46 8.15 3ng3D1 SER 213 HA -0.12 0.30 1.08 -0.75 4.49 4.99 3ng3D1 SER 213 HB2 -0.05 0.07 0.16 -0.04 3.95 4.09 3ng3D1 SER 213 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 3ng3D1 GLY 214 H 0.02 0.08 0.05 -0.55 8.43 8.04 3ng3D1 GLY 214 HA2 0.06 0.22 0.73 -0.51 4.01 4.50 3ng3D1 GLY 214 HA3 0.03 0.04 0.37 -0.51 4.01 3.94 3ng3D1 THR 215 H 0.20 0.36 -0.29 -0.55 8.28 8.01 3ng3D1 THR 215 HA 0.07 0.04 0.05 -0.75 4.39 3.80 3ng3D1 THR 215 HB 0.02 0.05 -0.02 -0.04 4.32 4.33 3ng3D1 THR 215 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 3ng3D1 ARG 216 H 0.06 0.13 -0.11 -0.55 8.46 7.99 3ng3D1 ARG 216 HA 0.00 0.13 0.41 -0.75 4.34 4.13 3ng3D1 ARG 216 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 3ng3D1 ARG 216 HB3 0.02 -0.04 0.05 -0.04 1.80 1.80 3ng3D1 ARG 216 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 3ng3D1 ARG 216 HG3 -0.00 0.05 0.04 -0.04 1.67 1.71 3ng3D1 ARG 216 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 3ng3D1 ARG 216 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 3ng3D1 ALA 217 H 0.03 0.13 -0.22 -0.55 8.40 7.80 3ng3D1 ALA 217 HA 0.01 0.04 0.28 -0.75 4.34 3.92 3ng3D1 ALA 217 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 3ng3D1 VAL 218 H 0.03 0.26 -0.34 -0.55 8.24 7.64 3ng3D1 VAL 218 HA 0.02 -0.11 0.39 -0.75 4.13 3.68 3ng3D1 VAL 218 HB 0.03 0.13 -0.05 -0.04 2.12 2.19 3ng3D1 VAL 218 HG13 0.03 -0.02 -0.36 -0.04 0.97 0.58 3ng3D1 VAL 218 HG23 0.02 -0.01 -0.46 -0.04 0.95 0.46 3ng3D1 LEU 219 H 0.02 0.56 -0.09 -0.55 8.37 8.32 3ng3D1 LEU 219 HA 0.02 0.03 0.30 -0.75 4.35 3.95 3ng3D1 LEU 219 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 3ng3D1 LEU 219 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 3ng3D1 LEU 219 HG 0.02 0.10 -0.04 -0.04 1.64 1.67 3ng3D1 LEU 219 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 3ng3D1 LEU 219 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 3ng3D1 ASP 220 H 0.01 0.57 0.04 -0.55 8.40 8.47 3ng3D1 ASP 220 HA 0.01 0.00 0.38 -0.75 4.63 4.27 3ng3D1 ASP 220 HB2 0.01 0.06 0.01 -0.04 2.71 2.75 3ng3D1 ASP 220 HB3 0.01 -0.04 0.00 -0.04 2.70 2.62 3ng3D1 GLY 221 H 0.01 0.21 -0.84 -0.55 8.43 7.27 3ng3D1 GLY 221 HA2 0.01 -0.05 0.13 -0.51 4.01 3.58 3ng3D1 GLY 221 HA3 0.01 0.00 0.19 -0.51 4.01 3.71