============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 7 0.840 49.989 24.467 42.562 -99.200 -91.000 TRP 9 1.040 58.845 31.958 43.629 -99.200 -91.000 TRP6 9 1.020 59.594 29.755 44.034 -99.200 -91.000 TRP 16 1.040 55.938 26.796 42.357 -99.200 -91.000 TRP6 16 1.020 55.160 28.826 41.424 -99.200 -91.000 HIS 19 0.900 49.053 30.909 49.048 -99.200 -91.000 PHE 20 1.000 38.651 30.517 47.377 -99.200 -91.000 PHE 30 1.000 47.821 36.855 48.592 -99.200 -91.000 TYR 50 0.840 50.390 44.132 41.614 -99.200 -91.000 PHE 64 1.000 50.506 24.086 31.831 -99.200 -91.000 PHE 66 1.000 47.918 34.230 36.908 -99.200 -91.000 PHE 75 1.000 48.668 35.126 42.049 -99.200 -91.000 PHE 84 1.000 41.962 30.517 26.898 -99.200 -91.000 TRP 86 1.040 42.605 31.616 37.887 -99.200 -91.000 TRP6 86 1.020 42.272 33.533 39.252 -99.200 -91.000 PHE 87 1.000 47.345 36.437 30.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w2wH1 LYS 7 HA -0.10 -0.05 0.25 -0.75 4.32 3.67 2w2wH1 GLN 8 H -0.19 0.19 0.18 -0.55 8.47 8.11 2w2wH1 GLN 8 HA -0.35 0.16 0.84 -0.75 4.36 4.26 2w2wH1 GLN 8 HB2 -0.41 0.04 0.04 -0.04 2.15 1.77 2w2wH1 GLN 8 HB3 -0.44 -0.02 0.14 -0.04 2.02 1.66 2w2wH1 GLN 8 HG2 -1.21 -0.01 -0.06 -0.04 2.40 1.08 2w2wH1 GLN 8 HG3 -1.57 -0.03 -0.30 -0.04 2.39 0.45 2w2wH1 GLN 8 HE21 -0.72 -0.06 -0.21 -0.04 6.97 5.95 2w2wH1 GLN 8 HE22 -2.32 -0.06 -0.19 -0.04 7.69 5.08 2w2wH1 GLN 9 H -0.34 0.23 0.18 -0.55 8.47 8.00 2w2wH1 GLN 9 HA -0.12 0.05 0.47 -0.75 4.36 4.01 2w2wH1 GLN 9 HB2 -0.10 -0.04 0.42 -0.04 2.15 2.39 2w2wH1 GLN 9 HB3 -0.07 -0.04 -0.43 -0.04 2.02 1.45 2w2wH1 GLN 9 HG2 -0.05 0.06 -0.49 -0.04 2.40 1.88 2w2wH1 GLN 9 HG3 0.13 -0.04 -0.07 -0.04 2.39 2.37 2w2wH1 GLN 9 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.98 2w2wH1 GLN 9 HE22 0.19 -0.05 -0.21 -0.04 7.69 7.59 2w2wH1 GLY 10 H 0.00 0.58 0.34 -0.55 8.43 8.81 2w2wH1 GLY 10 HA2 0.14 0.04 0.41 -0.51 4.01 4.09 2w2wH1 GLY 10 HA3 0.16 0.04 0.46 -0.51 4.01 4.16 2w2wH1 GLU 11 H 0.14 0.09 0.19 -0.55 8.60 8.48 2w2wH1 GLU 11 HA 0.09 0.18 0.91 -0.75 4.29 4.71 2w2wH1 GLU 11 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 2w2wH1 GLU 11 HB3 0.11 -0.03 0.12 -0.04 1.99 2.15 2w2wH1 GLU 11 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 2w2wH1 GLU 11 HG3 -0.09 0.03 -0.53 -0.04 2.34 1.71 2w2wH1 LEU 12 H 0.01 0.75 0.45 -0.55 8.37 9.03 2w2wH1 LEU 12 HA -0.12 0.09 0.83 -0.75 4.35 4.40 2w2wH1 LEU 12 HB2 -0.11 0.01 -0.01 -0.04 1.64 1.50 2w2wH1 LEU 12 HB3 -0.11 0.07 0.07 -0.04 1.64 1.63 2w2wH1 LEU 12 HG -0.40 0.00 -0.40 -0.04 1.64 0.81 2w2wH1 LEU 12 HD13 -1.53 -0.01 -0.14 -0.04 0.93 -0.79 2w2wH1 LEU 12 HD23 -0.58 0.07 -0.02 -0.04 0.89 0.31 2w2wH1 TYR 13 H 0.08 0.73 0.41 -0.55 8.29 8.96 2w2wH1 TYR 13 HA 0.21 0.21 0.97 -0.75 4.56 5.19 2w2wH1 TYR 13 HB2 -0.24 0.02 0.11 -0.04 3.06 2.91 2w2wH1 TYR 13 HB3 0.12 -0.00 -0.04 -0.04 2.98 3.01 2w2wH1 TYR 13 HD2 0.01 0.04 -0.30 -0.04 7.15 6.86 2w2wH1 TYR 13 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.63 2w2wH1 MET 14 H 0.43 0.62 0.41 -0.55 8.47 9.39 2w2wH1 MET 14 HA 0.07 0.33 1.02 -0.75 4.52 5.19 2w2wH1 MET 14 HB2 -0.62 -0.03 0.02 -0.04 2.15 1.47 2w2wH1 MET 14 HB3 -0.44 0.03 -0.06 -0.04 2.03 1.52 2w2wH1 MET 14 HG2 -0.61 0.06 -0.10 -0.04 2.63 1.94 2w2wH1 MET 14 HG3 -0.16 -0.04 -0.37 -0.04 2.56 1.95 2w2wH1 MET 14 HE3 -1.06 0.00 -0.11 -0.04 2.10 0.89 2w2wH1 TRP 15 H -0.01 0.50 0.23 -0.55 7.97 8.14 2w2wH1 TRP 15 HA -0.73 0.14 0.67 -0.75 4.62 3.94 2w2wH1 TRP 15 HB2 -1.34 0.03 -0.06 -0.04 3.23 1.82 2w2wH1 TRP 15 HB3 -0.48 -0.04 0.18 -0.04 3.23 2.85 2w2wH1 TRP 15 HD1 -0.30 0.00 -0.11 -0.04 7.22 6.77 2w2wH1 TRP 15 HE1 -0.23 0.02 -0.13 -0.04 10.20 9.82 2w2wH1 TRP 15 HE3 -2.01 -0.01 -0.35 -0.04 7.59 5.17 2w2wH1 TRP 15 HZ2 -0.22 0.02 -0.11 -0.04 7.44 7.09 2w2wH1 TRP 15 HZ3 -0.65 -0.04 -0.40 -0.04 7.13 6.01 2w2wH1 TRP 15 HH2 -0.24 0.17 -0.25 -0.04 7.19 6.83 2w2wH1 ASP 16 H -0.66 0.61 0.27 -0.55 8.40 8.07 2w2wH1 ASP 16 HA -0.43 0.16 0.87 -0.75 4.63 4.48 2w2wH1 ASP 16 HB2 -0.20 0.07 0.07 -0.04 2.71 2.61 2w2wH1 ASP 16 HB3 -0.40 0.03 0.23 -0.04 2.70 2.51 2w2wH1 SER 17 H -0.47 0.28 0.12 -0.55 8.46 7.85 2w2wH1 SER 17 HA -0.73 0.09 0.23 -0.75 4.49 3.32 2w2wH1 SER 17 HB2 -0.12 0.04 0.13 -0.04 3.95 3.96 2w2wH1 SER 17 HB3 -0.14 0.05 0.07 -0.04 3.93 3.86 2w2wH1 ILE 18 H -0.36 -0.08 -0.75 -0.55 8.25 6.52 2w2wH1 ILE 18 HA -0.16 0.24 0.80 -0.75 4.18 4.32 2w2wH1 ILE 18 HB -0.17 -0.08 0.09 -0.04 1.89 1.69 2w2wH1 ILE 18 HG12 -0.09 0.01 -0.02 -0.04 1.49 1.35 2w2wH1 ILE 18 HG13 -0.08 0.04 -0.00 -0.04 1.21 1.13 2w2wH1 ILE 18 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.68 2w2wH1 ILE 18 HD13 -0.11 0.03 -0.20 -0.04 0.88 0.56 2w2wH1 ASP 19 H -0.24 0.05 0.06 -0.55 8.40 7.72 2w2wH1 ASP 19 HA -0.13 0.13 0.42 -0.75 4.63 4.31 2w2wH1 ASP 19 HB2 -0.18 -0.03 0.03 -0.04 2.71 2.49 2w2wH1 ASP 19 HB3 -0.10 0.05 0.10 -0.04 2.70 2.71 2w2wH1 GLN 20 H -0.47 0.05 -0.85 -0.55 8.47 6.65 2w2wH1 GLN 20 HA -0.87 0.02 0.17 -0.75 4.36 2.93 2w2wH1 GLN 20 HB2 -0.07 0.11 -0.09 -0.04 2.15 2.06 2w2wH1 GLN 20 HB3 0.07 -0.07 0.13 -0.04 2.02 2.12 2w2wH1 GLN 20 HG2 -0.16 0.17 -0.21 -0.04 2.40 2.16 2w2wH1 GLN 20 HG3 -0.04 -0.03 -0.09 -0.04 2.39 2.19 2w2wH1 GLN 20 HE21 0.09 -0.08 0.01 -0.04 6.97 6.95 2w2wH1 GLN 20 HE22 -0.11 0.29 -0.00 -0.04 7.69 7.83 2w2wH1 LYS 21 H -0.76 0.16 -0.11 -0.55 8.42 7.16 2w2wH1 LYS 21 HA 0.09 0.16 0.69 -0.75 4.32 4.51 2w2wH1 TRP 22 H 0.39 0.17 0.13 -0.55 7.97 8.11 2w2wH1 TRP 22 HA 0.25 0.28 0.92 -0.75 4.62 5.32 2w2wH1 TRP 22 HB2 0.08 -0.01 0.06 -0.04 3.23 3.31 2w2wH1 TRP 22 HB3 0.18 -0.04 -0.05 -0.04 3.23 3.28 2w2wH1 TRP 22 HD1 0.05 0.01 -0.02 -0.04 7.22 7.21 2w2wH1 TRP 22 HE1 -0.23 0.46 -0.03 -0.04 10.20 10.36 2w2wH1 TRP 22 HE3 0.18 -0.04 -0.57 -0.04 7.59 7.13 2w2wH1 TRP 22 HZ2 -0.39 0.11 -0.29 -0.04 7.44 6.83 2w2wH1 TRP 22 HZ3 -0.03 0.15 -0.43 -0.04 7.13 6.78 2w2wH1 TRP 22 HH2 -0.20 0.01 -0.35 -0.04 7.19 6.61 2w2wH1 THR 23 H 0.47 0.57 0.39 -0.55 8.28 9.16 2w2wH1 THR 23 HA 0.26 0.18 0.94 -0.75 4.39 5.02 2w2wH1 THR 23 HB 0.12 -0.05 -0.01 -0.04 4.32 4.34 2w2wH1 THR 23 HG23 0.08 0.01 -0.13 -0.04 1.22 1.14 2w2wH1 ARG 24 H 0.12 0.11 0.17 -0.55 8.46 8.31 2w2wH1 ARG 24 HA 0.13 0.29 0.81 -0.75 4.34 4.82 2w2wH1 ARG 24 HB2 0.04 -0.07 0.15 -0.04 1.90 1.98 2w2wH1 ARG 24 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 2w2wH1 ARG 24 HG2 -0.46 0.04 -0.10 -0.04 1.67 1.10 2w2wH1 ARG 24 HG3 0.08 -0.03 -0.15 -0.04 1.67 1.52 2w2wH1 ARG 24 HD2 0.11 0.02 -0.06 -0.04 3.22 3.25 2w2wH1 ARG 24 HD3 0.10 -0.00 -0.02 -0.04 3.22 3.26 2w2wH1 HIS 25 H 0.28 0.78 0.43 -0.55 8.41 9.36 2w2wH1 HIS 25 HA 0.14 0.16 0.89 -0.75 4.63 5.06 2w2wH1 HIS 25 HB2 0.19 -0.01 -0.08 -0.04 3.26 3.32 2w2wH1 HIS 25 HB3 0.26 0.10 -0.06 -0.04 3.20 3.46 2w2wH1 HIS 25 HD2 0.14 0.23 -0.44 -0.04 6.97 6.86 2w2wH1 HIS 25 HE1 0.13 -0.03 -0.10 -0.04 7.75 7.70 2w2wH1 PHE 26 H 0.32 0.17 0.16 -0.55 8.34 8.44 2w2wH1 PHE 26 HA 0.12 0.13 0.91 -0.75 4.62 5.02 2w2wH1 PHE 26 HB2 0.07 -0.02 0.06 -0.04 3.15 3.21 2w2wH1 PHE 26 HB3 0.08 -0.03 0.17 -0.04 3.06 3.24 2w2wH1 PHE 26 HD2 0.08 -0.06 -0.16 -0.04 7.28 7.09 2w2wH1 PHE 26 HE2 0.06 -0.02 -0.14 -0.04 7.38 7.24 2w2wH1 PHE 26 HZ 0.05 0.00 -0.11 -0.04 7.32 7.21 2w2wH1 CYS 27 H -0.42 0.63 0.41 -0.55 8.50 8.57 2w2wH1 CYS 27 HA -0.02 0.39 1.17 -0.75 4.58 5.36 2w2wH1 CYS 27 HB2 -0.04 -0.07 -0.02 -0.04 2.97 2.80 2w2wH1 CYS 27 HB3 0.01 0.08 0.05 -0.04 2.97 3.06 2w2wH1 ALA 28 H 0.06 0.43 0.39 -0.55 8.40 8.74 2w2wH1 ALA 28 HA -0.02 0.18 0.90 -0.75 4.34 4.65 2w2wH1 ALA 28 HB3 0.03 0.01 -0.04 -0.04 1.41 1.36 2w2wH1 ILE 29 H -0.05 0.63 0.31 -0.55 8.25 8.59 2w2wH1 ILE 29 HA 0.05 0.39 1.22 -0.75 4.18 5.08 2w2wH1 ILE 29 HB -0.15 -0.02 0.18 -0.04 1.89 1.87 2w2wH1 ILE 29 HG12 0.14 0.05 -0.11 -0.04 1.49 1.52 2w2wH1 ILE 29 HG13 0.17 -0.09 -0.30 -0.04 1.21 0.96 2w2wH1 ILE 29 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.60 2w2wH1 ILE 29 HD13 0.05 -0.00 -0.17 -0.04 0.88 0.72 2w2wH1 ALA 30 H 0.03 0.52 0.24 -0.55 8.40 8.65 2w2wH1 ALA 30 HA -0.01 0.15 0.79 -0.75 4.34 4.52 2w2wH1 ALA 30 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 2w2wH1 ASP 31 H -0.00 0.16 0.13 -0.55 8.40 8.13 2w2wH1 ASP 31 HA -0.00 0.07 0.36 -0.75 4.63 4.31 2w2wH1 ASP 31 HB2 0.02 0.14 0.10 -0.04 2.71 2.93 2w2wH1 ASP 31 HB3 0.02 -0.04 0.24 -0.04 2.70 2.88 2w2wH1 ALA 32 H 0.03 0.11 0.20 -0.55 8.40 8.18 2w2wH1 ALA 32 HA 0.02 0.27 0.80 -0.75 4.34 4.68 2w2wH1 ALA 32 HB3 0.03 -0.01 0.12 -0.04 1.41 1.52 2w2wH1 LYS 33 H 0.04 0.63 -0.06 -0.55 8.42 8.48 2w2wH1 LYS 33 HA 0.09 0.31 1.21 -0.75 4.32 5.17 2w2wH1 LEU 34 H 0.12 0.56 0.34 -0.55 8.37 8.85 2w2wH1 LEU 34 HA 0.12 0.38 1.12 -0.75 4.35 5.22 2w2wH1 LEU 34 HB2 0.11 -0.01 -0.04 -0.04 1.64 1.65 2w2wH1 LEU 34 HB3 0.12 -0.08 0.11 -0.04 1.64 1.74 2w2wH1 LEU 34 HG 0.21 0.02 -0.12 -0.04 1.64 1.71 2w2wH1 LEU 34 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 2w2wH1 LEU 34 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.68 2w2wH1 SER 35 H 0.12 0.62 0.37 -0.55 8.46 9.04 2w2wH1 SER 35 HA 0.15 0.23 1.09 -0.75 4.49 5.21 2w2wH1 SER 35 HB2 0.06 0.06 0.10 -0.04 3.95 4.13 2w2wH1 SER 35 HB3 0.08 -0.05 0.03 -0.04 3.93 3.94 2w2wH1 PHE 36 H -0.13 0.55 0.27 -0.55 8.34 8.48 2w2wH1 PHE 36 HA 0.12 0.30 0.85 -0.75 4.62 5.14 2w2wH1 PHE 36 HB2 0.15 0.00 -0.11 -0.04 3.15 3.16 2w2wH1 PHE 36 HB3 0.13 0.00 -0.28 -0.04 3.06 2.88 2w2wH1 PHE 36 HD2 0.13 0.08 -0.23 -0.04 7.28 7.22 2w2wH1 PHE 36 HE2 0.05 -0.01 -0.19 -0.04 7.38 7.18 2w2wH1 PHE 36 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 2w2wH1 SER 37 H 0.31 0.37 0.15 -0.55 8.46 8.74 2w2wH1 SER 37 HA 0.05 -0.19 0.45 -0.75 4.49 4.04 2w2wH1 SER 37 HB2 0.10 0.14 0.33 -0.04 3.95 4.48 2w2wH1 SER 37 HB3 0.21 0.12 0.11 -0.04 3.93 4.33 2w2wH1 ASP 38 H 0.05 0.44 0.27 -0.55 8.40 8.61 2w2wH1 ASP 38 HA 0.09 0.11 0.56 -0.75 4.63 4.64 2w2wH1 ASP 38 HB2 0.01 -0.01 0.17 -0.04 2.71 2.83 2w2wH1 ASP 38 HB3 -0.00 0.04 0.12 -0.04 2.70 2.82 2w2wH1 ASP 39 H -0.09 0.12 0.14 -0.55 8.40 8.01 2w2wH1 ASP 39 HA -0.40 0.19 0.41 -0.75 4.63 4.07 2w2wH1 ASP 39 HB2 -0.09 0.07 0.17 -0.04 2.71 2.81 2w2wH1 ASP 39 HB3 -0.05 0.01 0.23 -0.04 2.70 2.84 2w2wH1 ILE 40 H -0.09 0.67 0.44 -0.55 8.25 8.72 2w2wH1 ILE 40 HA -0.01 0.10 0.38 -0.75 4.18 3.89 2w2wH1 ILE 40 HB 0.02 -0.00 0.14 -0.04 1.89 2.00 2w2wH1 ILE 40 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 2w2wH1 ILE 40 HG13 0.02 0.03 -0.37 -0.04 1.21 0.84 2w2wH1 ILE 40 HG23 0.06 0.09 0.09 -0.04 0.93 1.13 2w2wH1 ILE 40 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 2w2wH1 GLU 41 H -0.02 -0.05 -0.47 -0.55 8.60 7.51 2w2wH1 GLU 41 HA 0.01 0.20 0.81 -0.75 4.29 4.56 2w2wH1 GLU 41 HB2 0.02 -0.09 0.08 -0.04 2.09 2.06 2w2wH1 GLU 41 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 2w2wH1 GLU 41 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 2w2wH1 GLU 41 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.24 2w2wH1 GLN 42 H -0.02 0.23 -0.18 -0.55 8.47 7.96 2w2wH1 GLN 42 HA 0.00 0.12 0.24 -0.75 4.36 3.97 2w2wH1 LEU 50 HA -0.00 -0.02 0.17 -0.75 4.35 3.74 2w2wH1 GLY 51 H -0.00 0.19 0.20 -0.55 8.43 8.27 2w2wH1 GLY 51 HA2 -0.00 0.08 0.87 -0.51 4.01 4.45 2w2wH1 GLY 51 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 2w2wH1 SER 52 H 0.00 0.11 0.15 -0.55 8.46 8.18 2w2wH1 SER 52 HA -0.00 0.22 0.69 -0.75 4.49 4.64 2w2wH1 SER 52 HB2 -0.01 0.13 -0.08 -0.04 3.95 3.95 2w2wH1 SER 52 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2w2wH1 LEU 53 H 0.00 0.23 0.11 -0.55 8.37 8.16 2w2wH1 LEU 53 HA 0.05 0.12 0.64 -0.75 4.35 4.41 2w2wH1 LEU 53 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 2w2wH1 LEU 53 HB3 0.01 0.01 0.09 -0.04 1.64 1.71 2w2wH1 LEU 53 HG 0.11 0.01 0.16 -0.04 1.64 1.88 2w2wH1 LEU 53 HD13 -0.12 0.01 -0.00 -0.04 0.93 0.78 2w2wH1 LEU 53 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2w2wH1 CYS 54 H -0.01 -0.01 -0.55 -0.55 8.50 7.39 2w2wH1 CYS 54 HA -0.03 0.19 0.43 -0.75 4.58 4.41 2w2wH1 CYS 54 HB2 0.02 -0.05 -0.55 -0.04 2.97 2.35 2w2wH1 CYS 54 HB3 -0.02 -0.00 0.06 -0.04 2.97 2.97 2w2wH1 ARG 55 H -0.13 0.18 0.12 -0.55 8.46 8.08 2w2wH1 ARG 55 HA -0.09 0.04 0.35 -0.75 4.34 3.89 2w2wH1 GLY 56 H -0.51 0.24 -0.34 -0.55 8.43 7.28 2w2wH1 GLY 56 HA2 -0.16 0.09 0.51 -0.51 4.01 3.94 2w2wH1 GLY 56 HA3 -0.62 0.03 0.26 -0.51 4.01 3.18 2w2wH1 ILE 57 H 0.04 0.26 0.14 -0.55 8.25 8.14 2w2wH1 ILE 57 HA 0.11 0.23 0.86 -0.75 4.18 4.63 2w2wH1 ILE 57 HB 0.04 -0.02 0.03 -0.04 1.89 1.91 2w2wH1 ILE 57 HG12 0.04 0.02 -0.00 -0.04 1.49 1.51 2w2wH1 ILE 57 HG13 -0.01 -0.01 -0.42 -0.04 1.21 0.72 2w2wH1 ILE 57 HG23 0.08 -0.02 -0.26 -0.04 0.93 0.69 2w2wH1 ILE 57 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.78 2w2wH1 LEU 58 H 0.18 0.64 0.26 -0.55 8.37 8.91 2w2wH1 LEU 58 HA 0.23 0.16 0.90 -0.75 4.35 4.89 2w2wH1 LEU 58 HB2 0.14 0.00 0.13 -0.04 1.64 1.88 2w2wH1 LEU 58 HB3 0.11 0.03 -0.09 -0.04 1.64 1.65 2w2wH1 LEU 58 HG 0.32 -0.05 -0.24 -0.04 1.64 1.64 2w2wH1 LEU 58 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 2w2wH1 LEU 58 HD23 0.16 0.03 -0.06 -0.04 0.89 0.98 2w2wH1 ASP 59 H 0.24 0.21 0.15 -0.55 8.40 8.45 2w2wH1 ASP 59 HA 0.12 0.25 0.97 -0.75 4.63 5.22 2w2wH1 ASP 59 HB2 0.09 0.04 0.10 -0.04 2.71 2.90 2w2wH1 ASP 59 HB3 0.10 0.00 0.23 -0.04 2.70 2.99 2w2wH1 LEU 60 H 0.13 0.64 0.30 -0.55 8.37 8.89 2w2wH1 LEU 60 HA 0.24 -0.00 0.24 -0.75 4.35 4.07 2w2wH1 LEU 60 HB2 0.07 0.06 -0.01 -0.04 1.64 1.72 2w2wH1 LEU 60 HB3 0.09 0.05 -0.05 -0.04 1.64 1.68 2w2wH1 LEU 60 HG 0.10 0.03 -0.18 -0.04 1.64 1.55 2w2wH1 LEU 60 HD13 0.06 0.01 -0.21 -0.04 0.93 0.75 2w2wH1 LEU 60 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.77 2w2wH1 ASN 61 H 0.08 0.07 -0.24 -0.55 8.53 7.90 2w2wH1 ASN 61 HA 0.05 0.17 0.45 -0.75 4.76 4.67 2w2wH1 ASN 61 HB2 0.04 -0.09 0.05 -0.04 2.88 2.84 2w2wH1 ASN 61 HB3 0.03 0.02 0.03 -0.04 2.79 2.83 2w2wH1 ASN 61 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 2w2wH1 ASN 61 HD22 0.03 -0.04 0.04 -0.04 7.74 7.73 2w2wH1 THR 62 H 0.07 0.39 -0.32 -0.55 8.28 7.87 2w2wH1 THR 62 HA -0.04 0.12 0.67 -0.75 4.39 4.38 2w2wH1 THR 62 HB -0.14 -0.05 0.14 -0.04 4.32 4.23 2w2wH1 THR 62 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 2w2wH1 TYR 63 H 0.17 0.30 -0.25 -0.55 8.29 7.96 2w2wH1 TYR 63 HA 0.05 0.10 0.76 -0.75 4.56 4.71 2w2wH1 TYR 63 HB2 0.08 -0.03 -0.05 -0.04 3.06 3.02 2w2wH1 TYR 63 HB3 0.09 -0.00 -0.09 -0.04 2.98 2.93 2w2wH1 TYR 63 HD2 0.07 0.02 -0.47 -0.04 7.15 6.73 2w2wH1 TYR 63 HE2 0.06 0.03 -0.02 -0.04 6.85 6.87 2w2wH1 ASN 64 H 0.24 0.48 0.21 -0.55 8.53 8.92 2w2wH1 ASN 64 HA 0.11 0.16 0.66 -0.75 4.76 4.93 2w2wH1 ASN 64 HB2 0.10 0.13 0.09 -0.04 2.88 3.16 2w2wH1 ASN 64 HB3 0.10 -0.07 -0.00 -0.04 2.79 2.78 2w2wH1 ASN 64 HD21 0.04 -0.00 0.01 -0.04 7.03 7.04 2w2wH1 ASN 64 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 2w2wH1 VAL 65 H 0.08 0.19 0.15 -0.55 8.24 8.10 2w2wH1 VAL 65 HA 0.21 0.40 1.24 -0.75 4.13 5.23 2w2wH1 VAL 65 HB 0.05 -0.02 -0.08 -0.04 2.12 2.02 2w2wH1 VAL 65 HG13 0.16 -0.01 -0.18 -0.04 0.97 0.90 2w2wH1 VAL 65 HG23 -0.13 -0.00 -0.02 -0.04 0.95 0.75 2w2wH1 VAL 66 H 0.24 0.60 0.38 -0.55 8.24 8.91 2w2wH1 VAL 66 HA 0.25 0.18 0.99 -0.75 4.13 4.80 2w2wH1 VAL 66 HB 0.13 -0.05 0.03 -0.04 2.12 2.19 2w2wH1 VAL 66 HG13 0.08 0.07 0.05 -0.04 0.97 1.13 2w2wH1 VAL 66 HG23 0.12 0.02 -0.10 -0.04 0.95 0.94 2w2wH1 LYS 67 H 0.08 0.16 0.18 -0.55 8.42 8.30 2w2wH1 LYS 67 HA 0.12 0.17 1.01 -0.75 4.32 4.87 2w2wH1 LYS 67 HB2 -0.50 -0.01 0.05 -0.04 1.87 1.37 2w2wH1 LYS 67 HB3 -0.15 -0.01 -0.00 -0.04 1.79 1.59 2w2wH1 LYS 67 HG2 -0.04 0.04 0.02 -0.04 1.46 1.43 2w2wH1 LYS 67 HG3 -0.05 0.03 0.07 -0.04 1.46 1.46 2w2wH1 LYS 67 HD2 -0.15 -0.03 -0.09 -0.04 1.69 1.38 2w2wH1 LYS 67 HD3 -0.75 -0.01 -0.07 -0.04 1.68 0.81 2w2wH1 LYS 67 HE2 -0.11 0.02 -0.09 -0.04 2.99 2.77 2w2wH1 LYS 67 HE3 -0.18 -0.02 -0.06 -0.04 2.99 2.69 2w2wH1 ALA 68 H 0.05 0.49 0.17 -0.55 8.40 8.56 2w2wH1 ALA 68 HA 0.01 0.21 0.92 -0.75 4.34 4.73 2w2wH1 ALA 68 HB3 0.01 0.03 -0.04 -0.04 1.41 1.36 2w2wH1 PRO 69 HA -0.02 0.06 0.33 -0.51 4.44 4.30 2w2wH1 PRO 69 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.32 2w2wH1 PRO 69 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2w2wH1 PRO 69 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2w2wH1 PRO 69 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2w2wH1 PRO 69 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2w2wH1 PRO 69 HD3 -0.00 0.45 0.17 -0.04 3.65 4.23 2w2wH1 GLN 70 H -0.03 0.10 -0.07 -0.55 8.47 7.93 2w2wH1 GLN 70 HA -0.04 0.05 0.37 -0.75 4.36 3.98 2w2wH1 GLN 70 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 2w2wH1 GLN 70 HB3 -0.03 -0.05 0.08 -0.04 2.02 1.97 2w2wH1 GLN 70 HG2 -0.05 0.35 -0.43 -0.04 2.40 2.24 2w2wH1 GLN 70 HG3 -0.04 -0.07 -0.09 -0.04 2.39 2.15 2w2wH1 GLN 70 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2w2wH1 GLN 70 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2w2wH1 GLY 71 H -0.04 0.20 -0.72 -0.55 8.43 7.33 2w2wH1 GLY 71 HA2 -0.06 0.04 0.25 -0.51 4.01 3.72 2w2wH1 GLY 71 HA3 -0.11 0.15 0.60 -0.51 4.01 4.14 2w2wH1 LYS 72 H -0.07 0.55 0.13 -0.55 8.42 8.48 2w2wH1 LYS 72 HA -0.10 0.06 0.36 -0.75 4.32 3.89 2w2wH1 LYS 72 HB2 -0.05 0.04 -0.41 -0.04 1.87 1.40 2w2wH1 LYS 72 HB3 -0.03 -0.01 -0.18 -0.04 1.79 1.53 2w2wH1 LYS 72 HG2 -0.24 -0.12 0.03 -0.04 1.46 1.09 2w2wH1 LYS 72 HG3 -0.12 0.07 0.02 -0.04 1.46 1.39 2w2wH1 LYS 72 HD2 -0.15 0.00 -0.15 -0.04 1.69 1.35 2w2wH1 LYS 72 HD3 -0.50 -0.02 -0.15 -0.04 1.68 0.97 2w2wH1 LYS 72 HE2 -0.18 0.00 -0.08 -0.04 2.99 2.69 2w2wH1 LYS 72 HE3 -0.19 -0.01 -0.05 -0.04 2.99 2.70 2w2wH1 ASN 73 H -0.19 0.18 0.04 -0.55 8.53 8.01 2w2wH1 ASN 73 HA -0.18 0.05 0.29 -0.75 4.76 4.16 2w2wH1 ASN 73 HB2 -0.61 0.06 -0.24 -0.04 2.88 2.04 2w2wH1 ASN 73 HB3 -0.75 0.05 0.06 -0.04 2.79 2.11 2w2wH1 ASN 73 HD21 -0.42 0.03 -0.04 -0.04 7.03 6.55 2w2wH1 ASN 73 HD22 -0.37 0.03 -0.01 -0.04 7.74 7.36 2w2wH1 GLN 74 H -0.05 0.08 -0.27 -0.55 8.47 7.68 2w2wH1 GLN 74 HA -0.05 0.01 0.20 -0.75 4.36 3.76 2w2wH1 LYS 75 H -0.04 0.54 -0.47 -0.55 8.42 7.90 2w2wH1 LYS 75 HA -0.33 0.14 0.90 -0.75 4.32 4.28 2w2wH1 LYS 75 HB2 -0.55 0.15 -0.02 -0.04 1.87 1.41 2w2wH1 LYS 75 HB3 -0.66 -0.08 -0.13 -0.04 1.79 0.88 2w2wH1 LYS 75 HG2 -1.36 0.10 -0.16 -0.04 1.46 -0.01 2w2wH1 LYS 75 HG3 -1.96 -0.08 -0.12 -0.04 1.46 -0.74 2w2wH1 LYS 75 HD2 -0.60 -0.07 0.03 -0.04 1.69 1.00 2w2wH1 LYS 75 HD3 -0.39 0.24 0.06 -0.04 1.68 1.55 2w2wH1 LYS 75 HE2 -0.37 0.02 -0.02 -0.04 2.99 2.58 2w2wH1 LYS 75 HE3 -0.60 -0.00 -0.07 -0.04 2.99 2.28 2w2wH1 SER 76 H -0.39 0.16 0.09 -0.55 8.46 7.77 2w2wH1 SER 76 HA -0.37 0.13 0.23 -0.75 4.49 3.73 2w2wH1 SER 76 HB2 -0.88 0.00 0.14 -0.04 3.95 3.17 2w2wH1 SER 76 HB3 -1.45 0.00 -0.02 -0.04 3.93 2.42 2w2wH1 PHE 77 H -0.27 0.14 -0.09 -0.55 8.34 7.57 2w2wH1 PHE 77 HA -0.03 0.27 1.03 -0.75 4.62 5.14 2w2wH1 PHE 77 HB2 -0.01 0.03 0.07 -0.04 3.15 3.20 2w2wH1 PHE 77 HB3 0.03 -0.02 -0.03 -0.04 3.06 2.99 2w2wH1 PHE 77 HD2 -0.02 0.19 -0.12 -0.04 7.28 7.28 2w2wH1 PHE 77 HE2 -0.02 0.09 0.03 -0.04 7.38 7.44 2w2wH1 PHE 77 HZ -0.02 0.01 0.02 -0.04 7.32 7.29 2w2wH1 VAL 78 H 0.08 0.34 0.17 -0.55 8.24 8.27 2w2wH1 VAL 78 HA 0.05 0.10 1.09 -0.75 4.13 4.62 2w2wH1 VAL 78 HB -0.03 0.32 0.11 -0.04 2.12 2.49 2w2wH1 VAL 78 HG13 -0.10 -0.01 -0.34 -0.04 0.97 0.47 2w2wH1 VAL 78 HG23 0.04 -0.02 -0.32 -0.04 0.95 0.60 2w2wH1 PHE 79 H -0.09 0.31 0.18 -0.55 8.34 8.19 2w2wH1 PHE 79 HA 0.13 0.17 0.90 -0.75 4.62 5.06 2w2wH1 PHE 79 HB2 0.33 0.09 0.05 -0.04 3.15 3.58 2w2wH1 PHE 79 HB3 0.25 -0.03 -0.03 -0.04 3.06 3.21 2w2wH1 PHE 79 HD2 0.13 -0.00 -0.23 -0.04 7.28 7.14 2w2wH1 PHE 79 HE2 -0.29 -0.01 -0.19 -0.04 7.38 6.85 2w2wH1 PHE 79 HZ -1.10 0.01 -0.16 -0.04 7.32 6.03 2w2wH1 ILE 80 H 0.31 0.77 0.33 -0.55 8.25 9.12 2w2wH1 ILE 80 HA 0.01 0.17 1.09 -0.75 4.18 4.69 2w2wH1 ILE 80 HB 0.11 -0.02 0.03 -0.04 1.89 1.96 2w2wH1 ILE 80 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.28 2w2wH1 ILE 80 HG13 0.05 -0.07 -0.48 -0.04 1.21 0.67 2w2wH1 ILE 80 HG23 0.04 0.00 -0.30 -0.04 0.93 0.63 2w2wH1 ILE 80 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.67 2w2wH1 LEU 81 H 0.03 0.61 0.27 -0.55 8.37 8.74 2w2wH1 LEU 81 HA 0.17 0.37 0.95 -0.75 4.35 5.09 2w2wH1 LEU 81 HB2 -0.09 0.01 0.23 -0.04 1.64 1.75 2w2wH1 LEU 81 HB3 -0.44 -0.01 0.06 -0.04 1.64 1.21 2w2wH1 LEU 81 HG 0.07 0.05 -0.11 -0.04 1.64 1.61 2w2wH1 LEU 81 HD13 0.38 0.01 -0.24 -0.04 0.93 1.03 2w2wH1 LEU 81 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 2w2wH1 GLU 82 H 0.18 0.49 0.18 -0.55 8.60 8.91 2w2wH1 GLU 82 HA 0.20 0.19 0.97 -0.75 4.29 4.90 2w2wH1 GLU 82 HB2 0.09 0.08 -0.02 -0.04 2.09 2.19 2w2wH1 GLU 82 HB3 0.09 -0.08 -0.07 -0.04 1.99 1.90 2w2wH1 GLU 82 HG2 0.12 0.02 0.02 -0.04 2.34 2.46 2w2wH1 GLU 82 HG3 0.10 0.05 -0.05 -0.04 2.34 2.40 2w2wH1 PRO 83 HA -0.18 0.19 0.14 -0.51 4.44 4.07 2w2wH1 PRO 83 HB2 -0.08 -0.00 0.27 -0.04 2.28 2.42 2w2wH1 PRO 83 HB3 -0.36 0.04 0.15 -0.04 2.02 1.81 2w2wH1 PRO 83 HG2 0.06 0.03 3.54 -0.04 2.03 5.62 2w2wH1 PRO 83 HG3 0.27 0.21 -0.15 -0.04 2.03 2.32 2w2wH1 PRO 83 HD2 0.07 0.08 0.09 -0.04 3.68 3.87 2w2wH1 PRO 83 HD3 0.16 0.08 -0.13 -0.04 3.65 3.72 2w2wH1 PRO 89 HA 0.03 -0.05 0.27 -0.51 4.44 4.19 2w2wH1 PRO 89 HB2 0.01 0.06 -0.12 -0.04 2.28 2.19 2w2wH1 PRO 89 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2w2wH1 PRO 89 HG2 0.02 -0.03 0.01 -0.04 2.03 1.99 2w2wH1 PRO 89 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 2w2wH1 PRO 89 HD2 0.06 -0.02 0.09 -0.04 3.68 3.77 2w2wH1 PRO 89 HD3 0.03 -0.03 0.07 -0.04 3.65 3.68 2w2wH1 PRO 90 HA 0.10 0.27 0.61 -0.51 4.44 4.92 2w2wH1 PRO 90 HB2 0.01 -0.04 -0.16 -0.04 2.28 2.05 2w2wH1 PRO 90 HB3 0.05 0.02 -0.06 -0.04 2.02 1.99 2w2wH1 PRO 90 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 2w2wH1 PRO 90 HG3 0.04 0.05 0.03 -0.04 2.03 2.10 2w2wH1 PRO 90 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 2w2wH1 PRO 90 HD3 0.03 0.09 0.19 -0.04 3.65 3.92 2w2wH1 VAL 91 H -0.06 0.54 0.27 -0.55 8.24 8.45 2w2wH1 VAL 91 HA -0.23 0.15 0.89 -0.75 4.13 4.19 2w2wH1 VAL 91 HB -0.32 -0.05 0.15 -0.04 2.12 1.87 2w2wH1 VAL 91 HG13 -0.81 -0.01 -0.13 -0.04 0.97 -0.02 2w2wH1 VAL 91 HG23 -0.16 0.04 -0.06 -0.04 0.95 0.73 2w2wH1 GLU 92 H -0.29 0.20 0.11 -0.55 8.60 8.08 2w2wH1 GLU 92 HA -0.18 0.19 1.03 -0.75 4.29 4.58 2w2wH1 GLU 92 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 2w2wH1 GLU 92 HB3 0.00 0.06 -0.08 -0.04 1.99 1.93 2w2wH1 GLU 92 HG2 -0.05 0.03 -0.22 -0.04 2.34 2.07 2w2wH1 GLU 92 HG3 -0.05 -0.00 -0.40 -0.04 2.34 1.84 2w2wH1 PHE 93 H -0.32 0.49 0.33 -0.55 8.34 8.29 2w2wH1 PHE 93 HA -0.12 0.33 0.99 -0.75 4.62 5.07 2w2wH1 PHE 93 HB2 -1.94 -0.01 0.04 -0.04 3.15 1.21 2w2wH1 PHE 93 HB3 -0.77 -0.03 0.03 -0.04 3.06 2.26 2w2wH1 PHE 93 HD2 -0.42 0.07 -0.11 -0.04 7.28 6.78 2w2wH1 PHE 93 HE2 -0.30 -0.00 -0.17 -0.04 7.38 6.87 2w2wH1 PHE 93 HZ -0.35 0.01 -0.19 -0.04 7.32 6.75 2w2wH1 ALA 94 H 0.03 0.50 0.36 -0.55 8.40 8.75 2w2wH1 ALA 94 HA -0.08 0.12 0.81 -0.75 4.34 4.44 2w2wH1 ALA 94 HB3 -0.73 0.01 -0.11 -0.04 1.41 0.54 2w2wH1 THR 95 H 0.10 0.61 0.29 -0.55 8.28 8.73 2w2wH1 THR 95 HA 0.18 0.17 1.02 -0.75 4.39 5.00 2w2wH1 THR 95 HB 0.14 -0.04 0.09 -0.04 4.32 4.47 2w2wH1 THR 95 HG23 0.14 0.04 -0.27 -0.04 1.22 1.08 2w2wH1 ASP 96 H 0.17 0.11 0.15 -0.55 8.40 8.28 2w2wH1 ASP 96 HA 0.20 0.14 0.43 -0.75 4.63 4.64 2w2wH1 ASP 96 HB2 0.12 -0.08 0.19 -0.04 2.71 2.90 2w2wH1 ASP 96 HB3 0.13 0.04 0.03 -0.04 2.70 2.87 2w2wH1 LYS 97 H 0.07 0.04 0.11 -0.55 8.42 8.10 2w2wH1 LYS 97 HA -0.03 0.25 0.79 -0.75 4.32 4.58 2w2wH1 VAL 98 H -0.55 0.24 0.16 -0.55 8.24 7.53 2w2wH1 VAL 98 HA -1.10 0.11 0.32 -0.75 4.13 2.71 2w2wH1 VAL 98 HB -1.17 0.10 0.08 -0.04 2.12 1.10 2w2wH1 VAL 98 HG13 -0.22 -0.00 0.09 -0.04 0.97 0.79 2w2wH1 VAL 98 HG23 -0.20 0.02 -0.16 -0.04 0.95 0.57 2w2wH1 GLU 99 H -0.13 0.09 -0.17 -0.55 8.60 7.84 2w2wH1 GLU 99 HA 0.11 0.13 0.37 -0.75 4.29 4.14 2w2wH1 GLU 99 HB2 0.05 0.06 -0.03 -0.04 2.09 2.14 2w2wH1 GLU 99 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 2w2wH1 GLU 99 HG2 -0.02 -0.19 0.00 -0.04 2.34 2.09 2w2wH1 GLU 99 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2w2wH1 GLU 100 H 0.01 0.12 -0.33 -0.55 8.60 7.86 2w2wH1 GLU 100 HA 0.10 0.08 0.41 -0.75 4.29 4.12 2w2wH1 GLU 100 HB2 0.11 0.09 0.12 -0.04 2.09 2.37 2w2wH1 GLU 100 HB3 0.26 0.06 -0.04 -0.04 1.99 2.24 2w2wH1 GLU 100 HG2 0.11 0.09 0.03 -0.04 2.34 2.54 2w2wH1 GLU 100 HG3 0.06 -0.07 0.03 -0.04 2.34 2.32 2w2wH1 LEU 101 H 0.06 0.35 -0.14 -0.55 8.37 8.10 2w2wH1 LEU 101 HA 0.25 0.01 0.27 -0.75 4.35 4.12 2w2wH1 LEU 101 HB2 0.16 -0.02 -0.04 -0.04 1.64 1.70 2w2wH1 LEU 101 HB3 0.02 0.20 0.07 -0.04 1.64 1.89 2w2wH1 LEU 101 HG 0.11 0.02 -0.29 -0.04 1.64 1.44 2w2wH1 LEU 101 HD13 0.34 -0.01 -0.21 -0.04 0.93 1.01 2w2wH1 LEU 101 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 2w2wH1 PHE 102 H 0.20 0.29 -0.70 -0.55 8.34 7.58 2w2wH1 PHE 102 HA 0.07 -0.00 0.37 -0.75 4.62 4.31 2w2wH1 PHE 102 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 2w2wH1 PHE 102 HB3 -0.02 0.27 0.26 -0.04 3.06 3.53 2w2wH1 PHE 102 HD2 0.02 -0.04 0.02 -0.04 7.28 7.23 2w2wH1 PHE 102 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 2w2wH1 PHE 102 HZ 0.00 0.01 -0.04 -0.04 7.32 7.26 2w2wH1 GLU 103 H 0.03 0.82 0.27 -0.55 8.60 9.17 2w2wH1 GLU 103 HA -0.33 -0.00 0.43 -0.75 4.29 3.63 2w2wH1 GLU 103 HB2 -0.02 -0.03 0.19 -0.04 2.09 2.19 2w2wH1 GLU 103 HB3 -0.22 -0.00 -0.03 -0.04 1.99 1.69 2w2wH1 GLU 103 HG2 -0.17 0.01 0.04 -0.04 2.34 2.18 2w2wH1 GLU 103 HG3 -0.06 0.04 -0.05 -0.04 2.34 2.23 2w2wH1 TRP 104 H 0.18 0.88 -0.34 -0.55 7.97 8.15 2w2wH1 TRP 104 HA -0.18 0.03 0.43 -0.75 4.62 4.14 2w2wH1 TRP 104 HB2 -0.09 0.11 -0.06 -0.04 3.23 3.16 2w2wH1 TRP 104 HB3 -0.49 -0.02 -0.17 -0.04 3.23 2.51 2w2wH1 TRP 104 HD1 -0.01 -0.07 -0.17 -0.04 7.22 6.93 2w2wH1 TRP 104 HE1 -0.05 0.00 -0.21 -0.04 10.20 9.90 2w2wH1 TRP 104 HE3 -0.30 -0.02 -0.13 -0.04 7.59 7.10 2w2wH1 TRP 104 HZ2 -0.16 0.00 -0.18 -0.04 7.44 7.05 2w2wH1 TRP 104 HZ3 -0.16 0.01 -0.19 -0.04 7.13 6.75 2w2wH1 TRP 104 HH2 -0.16 -0.01 -0.33 -0.04 7.19 6.65 2w2wH1 PHE 105 H 0.19 0.69 0.02 -0.55 8.34 8.68 2w2wH1 PHE 105 HA -0.28 -0.04 0.15 -0.75 4.62 3.70 2w2wH1 PHE 105 HB2 -0.05 0.01 0.06 -0.04 3.15 3.13 2w2wH1 PHE 105 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 2w2wH1 PHE 105 HD2 0.06 -0.00 -0.18 -0.04 7.28 7.11 2w2wH1 PHE 105 HE2 0.08 -0.01 -0.27 -0.04 7.38 7.14 2w2wH1 PHE 105 HZ 0.06 0.06 -0.03 -0.04 7.32 7.37 2w2wH1 GLN 106 H 0.05 0.49 -0.16 -0.55 8.47 8.31 2w2wH1 GLN 106 HA -0.07 0.02 0.51 -0.75 4.36 4.06 2w2wH1 GLN 106 HB2 -0.20 0.18 0.07 -0.04 2.15 2.16 2w2wH1 GLN 106 HB3 -0.14 0.01 -0.07 -0.04 2.02 1.77 2w2wH1 GLN 106 HG2 0.18 -0.01 0.01 -0.04 2.40 2.54 2w2wH1 GLN 106 HG3 -0.13 -0.02 -0.02 -0.04 2.39 2.19 2w2wH1 GLN 106 HE21 0.16 0.00 -0.02 -0.04 6.97 7.06 2w2wH1 GLN 106 HE22 0.34 -0.01 -0.05 -0.04 7.69 7.93 2w2wH1 SER 107 H -0.19 0.32 -0.20 -0.55 8.46 7.85 2w2wH1 SER 107 HA -0.16 0.03 0.30 -0.75 4.49 3.90 2w2wH1 SER 107 HB2 -0.27 0.11 0.13 -0.04 3.95 3.88 2w2wH1 SER 107 HB3 -0.24 -0.03 -0.03 -0.04 3.93 3.59 2w2wH1 ILE 108 H -0.16 0.38 -0.23 -0.55 8.25 7.70 2w2wH1 ILE 108 HA -0.05 0.05 0.24 -0.75 4.18 3.66 2w2wH1 ILE 108 HB -0.21 0.07 -0.02 -0.04 1.89 1.68 2w2wH1 ILE 108 HG12 0.10 -0.02 -0.12 -0.04 1.49 1.41 2w2wH1 ILE 108 HG13 0.06 0.10 -0.05 -0.04 1.21 1.28 2w2wH1 ILE 108 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 2w2wH1 ILE 108 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2w2wH1 ARG 109 H -0.31 0.43 -0.21 -0.55 8.46 7.82 2w2wH1 ARG 109 HA -0.13 0.01 0.64 -0.75 4.34 4.11 2w2wH1 ARG 109 HB2 -0.57 0.14 0.16 -0.04 1.90 1.59 2w2wH1 ARG 109 HB3 -0.18 0.02 0.04 -0.04 1.80 1.64 2w2wH1 ARG 109 HG2 -0.06 -0.02 0.11 -0.04 1.67 1.65 2w2wH1 ARG 109 HG3 -0.12 -0.05 0.13 -0.04 1.67 1.59 2w2wH1 ARG 109 HD2 0.04 0.07 0.09 -0.04 3.22 3.38 2w2wH1 ARG 109 HD3 -0.19 0.01 0.03 -0.04 3.22 3.03 2w2wH1 GLU 110 H -0.13 0.70 -0.09 -0.55 8.60 8.54 2w2wH1 GLU 110 HA -0.05 -0.01 0.44 -0.75 4.29 3.92 2w2wH1 ILE 111 H -0.06 -0.09 -1.46 -0.55 8.25 6.09 2w2wH1 ILE 111 HA -0.02 0.11 0.76 -0.75 4.18 4.27 2w2wH1 ILE 111 HB -0.03 0.11 -0.06 -0.04 1.89 1.86 2w2wH1 ILE 111 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 2w2wH1 ILE 111 HG13 -0.05 0.09 -0.38 -0.04 1.21 0.83 2w2wH1 ILE 111 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 2w2wH1 ILE 111 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 2w2wH1 THR 112 H -0.03 0.20 0.13 -0.55 8.28 8.04 2w2wH1 THR 112 HA 0.02 0.17 0.61 -0.75 4.39 4.43 2w2wH1 THR 112 HB 0.04 0.15 0.17 -0.04 4.32 4.63 2w2wH1 THR 112 HG23 0.04 0.09 -0.05 -0.04 1.22 1.25