============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 12 0.900 83.939 -45.138 3.429 -99.200 -91.000 TRP 14 1.040 75.141 -45.538 10.523 -99.200 -91.000 TRP6 14 1.020 73.888 -43.547 10.725 -99.200 -91.000 HIS 20 0.900 83.566 -39.695 17.174 -99.200 -91.000 PHE 24 1.000 79.012 -37.637 13.149 -99.200 -91.000 PHE 33 1.000 66.033 -28.786 19.107 -99.200 -91.000 TYR 36 0.840 65.259 -25.198 9.107 -99.200 -91.000 TYR 42 0.840 56.850 -30.797 16.890 -99.200 -91.000 PHE 43 1.000 62.669 -32.284 20.704 -99.200 -91.000 HIS 45 0.900 60.013 -33.028 26.482 -99.200 -91.000 PHE 46 1.000 64.679 -33.333 25.206 -99.200 -91.000 HIS 49 0.900 70.239 -22.887 28.358 -99.200 -91.000 HIS 50 0.900 77.047 -26.398 22.217 -99.200 -91.000 HIS 57 0.900 72.060 -38.727 28.397 -99.200 -91.000 HIS 58 0.900 65.506 -37.035 21.053 -99.200 -91.000 HIS 72 0.900 67.045 -54.577 11.175 -99.200 -91.000 HIS 87 0.900 59.059 -39.781 16.066 -99.200 -91.000 TYR 89 0.840 48.678 -43.626 15.558 -99.200 -91.000 PHE 98 1.000 58.621 -37.081 10.785 -99.200 -91.000 HIS 103 0.900 68.967 -28.592 4.677 -99.200 -91.000 PHE 105 1.000 72.392 -37.718 10.424 -99.200 -91.000 HIS 112 0.900 81.223 -33.775 12.166 -99.200 -91.000 TYR 117 0.840 76.869 -35.463 2.324 -99.200 -91.000 TYR 125 0.840 74.126 -40.980 4.553 -99.200 -91.000 PHE 128 1.000 68.980 -44.230 6.096 -99.200 -91.000 TYR 140 0.840 51.006 -37.691 10.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmuA1 MET 1 HA -0.01 -0.03 0.14 -0.75 4.52 3.87 1wmuA1 MET 1 HB2 -0.01 -0.01 -0.11 -0.04 2.15 1.98 1wmuA1 MET 1 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.01 1wmuA1 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.58 1wmuA1 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 1wmuA1 MET 1 HE3 -0.02 0.00 0.03 -0.04 2.10 2.08 1wmuA1 LEU 2 H -0.01 0.12 0.07 -0.55 8.37 8.00 1wmuA1 LEU 2 HA -0.02 0.02 0.58 -0.75 4.35 4.18 1wmuA1 LEU 2 HB2 -0.02 0.02 0.13 -0.04 1.64 1.74 1wmuA1 LEU 2 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 1wmuA1 LEU 2 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 1wmuA1 LEU 2 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1wmuA1 LEU 2 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1wmuA1 THR 3 H -0.02 0.06 0.22 -0.55 8.28 7.99 1wmuA1 THR 3 HA -0.02 0.26 0.61 -0.75 4.39 4.49 1wmuA1 THR 3 HB -0.02 -0.05 0.20 -0.04 4.32 4.41 1wmuA1 THR 3 HG23 -0.01 0.08 0.05 -0.04 1.22 1.30 1wmuA1 GLU 4 H -0.02 0.22 0.18 -0.55 8.60 8.43 1wmuA1 GLU 4 HA -0.03 0.15 0.45 -0.75 4.29 4.10 1wmuA1 GLU 4 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 1wmuA1 GLU 4 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 1wmuA1 GLU 4 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 1wmuA1 GLU 4 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 1wmuA1 ASP 5 H -0.02 0.08 -0.11 -0.55 8.40 7.80 1wmuA1 ASP 5 HA -0.02 0.12 0.44 -0.75 4.63 4.42 1wmuA1 ASP 5 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 1wmuA1 ASP 5 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.65 1wmuA1 ASP 6 H -0.03 0.03 -0.26 -0.55 8.40 7.58 1wmuA1 ASP 6 HA -0.04 0.06 0.39 -0.75 4.63 4.29 1wmuA1 ASP 6 HB2 -0.05 0.15 0.16 -0.04 2.71 2.93 1wmuA1 ASP 6 HB3 -0.07 0.07 0.03 -0.04 2.70 2.69 1wmuA1 LYS 7 H -0.06 0.48 -0.23 -0.55 8.42 8.05 1wmuA1 LYS 7 HA -0.16 0.04 0.40 -0.75 4.32 3.84 1wmuA1 LYS 7 HB2 -0.06 0.09 0.13 -0.04 1.87 1.99 1wmuA1 LYS 7 HB3 -0.09 0.01 0.03 -0.04 1.79 1.70 1wmuA1 LYS 7 HG2 -0.10 -0.01 -0.01 -0.04 1.46 1.30 1wmuA1 LYS 7 HG3 -0.07 0.16 -0.04 -0.04 1.46 1.48 1wmuA1 LYS 7 HD2 -0.05 -0.06 -0.07 -0.04 1.69 1.47 1wmuA1 LYS 7 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1wmuA1 LYS 7 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1wmuA1 LYS 7 HE3 -0.04 0.13 -0.21 -0.04 2.99 2.83 1wmuA1 GLN 8 H -0.04 0.46 -0.18 -0.55 8.47 8.17 1wmuA1 GLN 8 HA -0.01 0.04 0.49 -0.75 4.36 4.13 1wmuA1 GLN 8 HB2 -0.02 0.05 0.17 -0.04 2.15 2.31 1wmuA1 GLN 8 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1wmuA1 GLN 8 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.35 1wmuA1 GLN 8 HG3 -0.03 0.28 0.12 -0.04 2.39 2.72 1wmuA1 GLN 8 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1wmuA1 GLN 8 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1wmuA1 LEU 9 H -0.02 0.57 -0.09 -0.55 8.37 8.28 1wmuA1 LEU 9 HA 0.05 0.02 0.44 -0.75 4.35 4.11 1wmuA1 LEU 9 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 1wmuA1 LEU 9 HB3 0.05 -0.06 0.02 -0.04 1.64 1.60 1wmuA1 LEU 9 HG -0.02 0.16 0.06 -0.04 1.64 1.80 1wmuA1 LEU 9 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.63 1wmuA1 LEU 9 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1wmuA1 ILE 10 H -0.09 0.56 -0.19 -0.55 8.25 7.98 1wmuA1 ILE 10 HA -0.10 0.01 0.43 -0.75 4.18 3.76 1wmuA1 ILE 10 HB -0.30 0.11 0.18 -0.04 1.89 1.84 1wmuA1 ILE 10 HG12 -1.12 -0.06 -0.10 -0.04 1.49 0.16 1wmuA1 ILE 10 HG13 -0.34 0.07 0.01 -0.04 1.21 0.90 1wmuA1 ILE 10 HG23 -0.67 -0.01 -0.16 -0.04 0.93 0.04 1wmuA1 ILE 10 HD13 -0.40 0.01 -0.14 -0.04 0.88 0.31 1wmuA1 GLN 11 H -0.03 0.65 -0.03 -0.55 8.47 8.51 1wmuA1 GLN 11 HA 0.11 -0.01 0.39 -0.75 4.36 4.09 1wmuA1 GLN 11 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 1wmuA1 GLN 11 HB3 0.03 0.07 0.17 -0.04 2.02 2.26 1wmuA1 GLN 11 HG2 0.02 -0.00 -0.02 -0.04 2.40 2.36 1wmuA1 GLN 11 HG3 0.06 -0.01 -0.20 -0.04 2.39 2.20 1wmuA1 GLN 11 HE21 0.12 0.01 -0.03 -0.04 6.97 7.02 1wmuA1 GLN 11 HE22 0.06 0.00 -0.03 -0.04 7.69 7.68 1wmuA1 HIS 12 H 0.18 0.57 -0.18 -0.55 8.41 8.44 1wmuA1 HIS 12 HA 0.06 0.00 0.39 -0.75 4.63 4.33 1wmuA1 HIS 12 HB2 0.04 0.03 0.13 -0.04 3.26 3.42 1wmuA1 HIS 12 HB3 0.07 0.10 0.14 -0.04 3.20 3.48 1wmuA1 HIS 12 HD2 0.07 0.02 -0.15 -0.04 6.97 6.87 1wmuA1 HIS 12 HE1 0.03 -0.01 0.00 -0.04 7.75 7.72 1wmuA1 VAL 13 H 0.28 0.43 -0.21 -0.55 8.24 8.19 1wmuA1 VAL 13 HA 0.09 0.06 0.51 -0.75 4.13 4.03 1wmuA1 VAL 13 HB 0.53 0.13 0.17 -0.04 2.12 2.91 1wmuA1 VAL 13 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 1wmuA1 VAL 13 HG23 0.31 0.00 0.03 -0.04 0.95 1.25 1wmuA1 TRP 14 H 0.38 0.60 -0.07 -0.55 7.97 8.33 1wmuA1 TRP 14 HA -0.01 -0.03 0.40 -0.75 4.62 4.22 1wmuA1 TRP 14 HB2 0.04 0.14 0.06 -0.04 3.23 3.43 1wmuA1 TRP 14 HB3 -0.03 0.07 0.08 -0.04 3.23 3.31 1wmuA1 TRP 14 HD1 -0.04 0.03 -0.12 -0.04 7.22 7.05 1wmuA1 TRP 14 HE1 -0.01 -0.01 0.00 -0.04 10.20 10.14 1wmuA1 TRP 14 HE3 0.28 0.03 -0.06 -0.04 7.59 7.80 1wmuA1 TRP 14 HZ2 0.03 0.21 -0.01 -0.04 7.44 7.62 1wmuA1 TRP 14 HZ3 0.47 0.00 -0.07 -0.04 7.13 7.50 1wmuA1 TRP 14 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 1wmuA1 GLU 15 H 0.05 0.57 -0.16 -0.55 8.60 8.52 1wmuA1 GLU 15 HA -0.11 0.01 0.39 -0.75 4.29 3.83 1wmuA1 GLU 15 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.01 1wmuA1 GLU 15 HB3 0.00 0.00 0.09 -0.04 1.99 2.04 1wmuA1 GLU 15 HG2 -0.10 0.25 0.10 -0.04 2.34 2.55 1wmuA1 GLU 15 HG3 -0.13 -0.03 -0.10 -0.04 2.34 2.04 1wmuA1 LYS 16 H -0.18 0.34 -0.51 -0.55 8.42 7.52 1wmuA1 LYS 16 HA -0.15 0.07 0.50 -0.75 4.32 3.98 1wmuA1 LYS 16 HB2 -0.16 0.19 0.13 -0.04 1.87 2.00 1wmuA1 LYS 16 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.67 1wmuA1 LYS 16 HG2 -0.09 -0.05 -0.00 -0.04 1.46 1.27 1wmuA1 LYS 16 HG3 -0.15 0.16 0.08 -0.04 1.46 1.51 1wmuA1 LYS 16 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1wmuA1 LYS 16 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1wmuA1 LYS 16 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1wmuA1 LYS 16 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.87 1wmuA1 VAL 17 H -0.58 0.32 -0.05 -0.55 8.24 7.38 1wmuA1 VAL 17 HA -1.73 0.02 0.31 -0.75 4.13 1.98 1wmuA1 VAL 17 HB -1.67 0.13 0.14 -0.04 2.12 0.68 1wmuA1 VAL 17 HG13 -1.03 -0.03 -0.12 -0.04 0.97 -0.24 1wmuA1 VAL 17 HG23 -0.74 0.06 0.00 -0.04 0.95 0.23 1wmuA1 LEU 18 H -0.71 0.60 -0.17 -0.55 8.37 7.55 1wmuA1 LEU 18 HA -0.36 -0.03 0.32 -0.75 4.35 3.52 1wmuA1 LEU 18 HB2 -0.24 0.13 0.03 -0.04 1.64 1.52 1wmuA1 LEU 18 HB3 -0.14 -0.04 0.04 -0.04 1.64 1.46 1wmuA1 LEU 18 HG -0.76 0.13 -0.00 -0.04 1.64 0.97 1wmuA1 LEU 18 HD13 0.16 -0.01 -0.04 -0.04 0.93 1.00 1wmuA1 LEU 18 HD23 0.10 -0.03 -0.02 -0.04 0.89 0.90 1wmuA1 GLU 19 H -0.35 0.40 -0.71 -0.55 8.60 7.40 1wmuA1 GLU 19 HA -0.27 0.05 0.57 -0.75 4.29 3.89 1wmuA1 GLU 19 HB2 -0.34 0.31 0.14 -0.04 2.09 2.16 1wmuA1 GLU 19 HB3 -0.67 -0.09 0.06 -0.04 1.99 1.25 1wmuA1 GLU 19 HG2 -0.19 -0.07 0.05 -0.04 2.34 2.09 1wmuA1 GLU 19 HG3 -0.19 0.22 0.08 -0.04 2.34 2.41 1wmuA1 HIS 20 H -0.22 0.56 -0.26 -0.55 8.41 7.94 1wmuA1 HIS 20 HA 0.02 0.11 0.72 -0.75 4.63 4.72 1wmuA1 HIS 20 HB2 0.33 0.06 0.12 -0.04 3.26 3.72 1wmuA1 HIS 20 HB3 0.09 -0.17 0.18 -0.04 3.20 3.27 1wmuA1 HIS 20 HD2 0.01 -0.05 0.08 -0.04 6.97 6.96 1wmuA1 HIS 20 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 1wmuA1 GLN 21 H -0.05 0.29 -0.11 -0.55 8.47 8.05 1wmuA1 GLN 21 HA -0.05 0.10 0.34 -0.75 4.36 3.99 1wmuA1 GLN 21 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1wmuA1 GLN 21 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1wmuA1 GLN 21 HG2 -0.14 -0.02 -0.05 -0.04 2.40 2.15 1wmuA1 GLN 21 HG3 -0.11 0.20 0.08 -0.04 2.39 2.52 1wmuA1 GLN 21 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1wmuA1 GLN 21 HE22 -0.05 0.21 0.08 -0.04 7.69 7.89 1wmuA1 GLU 22 H 0.07 0.13 -0.18 -0.55 8.60 8.08 1wmuA1 GLU 22 HA 0.09 0.08 0.39 -0.75 4.29 4.10 1wmuA1 GLU 22 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 1wmuA1 GLU 22 HB3 0.07 0.03 -0.08 -0.04 1.99 1.97 1wmuA1 GLU 22 HG2 0.12 0.23 -0.00 -0.04 2.34 2.64 1wmuA1 GLU 22 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 1wmuA1 ASP 23 H 0.11 0.11 -0.16 -0.55 8.40 7.90 1wmuA1 ASP 23 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1wmuA1 ASP 23 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 1wmuA1 ASP 23 HB3 -0.12 0.02 -0.00 -0.04 2.70 2.55 1wmuA1 PHE 24 H 0.30 0.62 -0.06 -0.55 8.34 8.65 1wmuA1 PHE 24 HA -0.14 0.02 0.38 -0.75 4.62 4.12 1wmuA1 PHE 24 HB2 -0.09 0.10 0.11 -0.04 3.15 3.22 1wmuA1 PHE 24 HB3 -0.10 -0.04 -0.06 -0.04 3.06 2.82 1wmuA1 PHE 24 HD2 -0.30 0.14 0.01 -0.04 7.28 7.09 1wmuA1 PHE 24 HE2 -0.25 0.02 -0.08 -0.04 7.38 7.03 1wmuA1 PHE 24 HZ -0.32 0.03 -0.12 -0.04 7.32 6.87 1wmuA1 GLY 25 H 0.19 0.64 -0.10 -0.55 8.43 8.62 1wmuA1 GLY 25 HA2 0.23 -0.02 0.42 -0.51 4.01 4.13 1wmuA1 GLY 25 HA3 0.13 0.17 0.30 -0.51 4.01 4.11 1wmuA1 ALA 26 H 0.08 0.74 -0.08 -0.55 8.40 8.60 1wmuA1 ALA 26 HA 0.07 0.02 0.41 -0.75 4.34 4.09 1wmuA1 ALA 26 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 1wmuA1 GLU 27 H 0.02 0.60 -0.18 -0.55 8.60 8.49 1wmuA1 GLU 27 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1wmuA1 GLU 27 HB2 -0.04 0.07 0.13 -0.04 2.09 2.21 1wmuA1 GLU 27 HB3 -0.07 0.09 0.13 -0.04 1.99 2.11 1wmuA1 GLU 27 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.13 1wmuA1 GLU 27 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1wmuA1 ALA 28 H 0.05 0.59 -0.07 -0.55 8.40 8.42 1wmuA1 ALA 28 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1wmuA1 ALA 28 HB3 0.21 0.03 0.05 -0.04 1.41 1.66 1wmuA1 LEU 29 H -0.00 0.57 -0.12 -0.55 8.37 8.27 1wmuA1 LEU 29 HA -0.35 0.02 0.41 -0.75 4.35 3.67 1wmuA1 LEU 29 HB2 -0.03 0.09 0.16 -0.04 1.64 1.82 1wmuA1 LEU 29 HB3 -0.35 -0.04 -0.04 -0.04 1.64 1.17 1wmuA1 LEU 29 HG 0.00 0.10 0.05 -0.04 1.64 1.75 1wmuA1 LEU 29 HD13 0.17 -0.01 -0.12 -0.04 0.93 0.93 1wmuA1 LEU 29 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1wmuA1 GLU 30 H -0.02 0.64 -0.11 -0.55 8.60 8.57 1wmuA1 GLU 30 HA 0.17 0.02 0.44 -0.75 4.29 4.17 1wmuA1 GLU 30 HB2 0.07 0.12 0.16 -0.04 2.09 2.40 1wmuA1 GLU 30 HB3 0.11 -0.04 0.00 -0.04 1.99 2.02 1wmuA1 GLU 30 HG2 0.22 0.01 -0.02 -0.04 2.34 2.52 1wmuA1 GLU 30 HG3 0.13 0.13 0.06 -0.04 2.34 2.62 1wmuA1 ARG 31 H -0.03 0.58 -0.20 -0.55 8.46 8.26 1wmuA1 ARG 31 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1wmuA1 ARG 31 HB2 -0.01 0.15 0.18 -0.04 1.90 2.18 1wmuA1 ARG 31 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.73 1wmuA1 ARG 31 HG2 -0.04 -0.06 0.04 -0.04 1.67 1.57 1wmuA1 ARG 31 HG3 -0.03 0.09 0.07 -0.04 1.67 1.76 1wmuA1 ARG 31 HD2 -0.06 0.05 -0.03 -0.04 3.22 3.14 1wmuA1 ARG 31 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.06 1wmuA1 MET 32 H -0.09 0.47 -0.23 -0.55 8.47 8.07 1wmuA1 MET 32 HA 0.24 -0.01 0.36 -0.75 4.52 4.37 1wmuA1 MET 32 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 1wmuA1 MET 32 HB3 -0.37 0.14 0.13 -0.04 2.03 1.90 1wmuA1 MET 32 HG2 0.09 0.02 -0.23 -0.04 2.63 2.46 1wmuA1 MET 32 HG3 0.13 -0.06 -0.07 -0.04 2.56 2.52 1wmuA1 MET 32 HE3 -0.12 0.01 -0.07 -0.04 2.10 1.87 1wmuA1 PHE 33 H -0.24 0.58 -0.12 -0.55 8.34 8.00 1wmuA1 PHE 33 HA 0.07 -0.00 0.21 -0.75 4.62 4.15 1wmuA1 PHE 33 HB2 0.00 0.06 0.07 -0.04 3.15 3.24 1wmuA1 PHE 33 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.97 1wmuA1 PHE 33 HD2 0.01 -0.06 -0.20 -0.04 7.28 6.99 1wmuA1 PHE 33 HE2 -0.14 -0.01 -0.16 -0.04 7.38 7.03 1wmuA1 PHE 33 HZ -1.47 -0.03 -0.09 -0.04 7.32 5.69 1wmuA1 ILE 34 H 0.10 0.47 -0.29 -0.55 8.25 7.99 1wmuA1 ILE 34 HA 0.05 0.07 0.58 -0.75 4.18 4.12 1wmuA1 ILE 34 HB 0.01 0.05 0.15 -0.04 1.89 2.06 1wmuA1 ILE 34 HG12 0.04 -0.04 0.00 -0.04 1.49 1.44 1wmuA1 ILE 34 HG13 0.10 0.04 0.02 -0.04 1.21 1.32 1wmuA1 ILE 34 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1wmuA1 ILE 34 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1wmuA1 VAL 35 H -0.05 0.68 0.02 -0.55 8.24 8.34 1wmuA1 VAL 35 HA -0.20 0.04 0.55 -0.75 4.13 3.77 1wmuA1 VAL 35 HB -0.43 0.06 0.10 -0.04 2.12 1.82 1wmuA1 VAL 35 HG13 -0.77 -0.03 -0.04 -0.04 0.97 0.09 1wmuA1 VAL 35 HG23 -0.11 -0.01 0.07 -0.04 0.95 0.86 1wmuA1 TYR 36 H 0.04 0.64 -0.17 -0.55 8.29 8.25 1wmuA1 TYR 36 HA 0.06 0.14 0.85 -0.75 4.56 4.86 1wmuA1 TYR 36 HB2 0.07 0.07 0.21 -0.04 3.06 3.37 1wmuA1 TYR 36 HB3 0.07 -0.12 0.13 -0.04 2.98 3.01 1wmuA1 TYR 36 HD2 0.05 0.01 0.01 -0.04 7.15 7.18 1wmuA1 TYR 36 HE2 0.09 -0.00 -0.04 -0.04 6.85 6.85 1wmuA1 PRO 37 HA 0.14 0.23 0.43 -0.51 4.44 4.74 1wmuA1 PRO 37 HB2 0.05 -0.05 -0.00 -0.04 2.28 2.25 1wmuA1 PRO 37 HB3 0.05 0.12 0.13 -0.04 2.02 2.28 1wmuA1 PRO 37 HG2 0.06 -0.08 0.02 -0.04 2.03 1.99 1wmuA1 PRO 37 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1wmuA1 PRO 37 HD2 0.05 0.16 -0.01 -0.04 3.68 3.84 1wmuA1 PRO 37 HD3 0.02 0.38 -0.33 -0.04 3.65 3.67 1wmuA1 SER 38 H 0.14 0.11 -0.41 -0.55 8.46 7.76 1wmuA1 SER 38 HA 0.08 0.06 0.41 -0.75 4.49 4.29 1wmuA1 SER 38 HB2 0.08 0.01 0.07 -0.04 3.95 4.07 1wmuA1 SER 38 HB3 0.13 0.01 0.02 -0.04 3.93 4.04 1wmuA1 THR 39 H 0.24 0.64 -0.16 -0.55 8.28 8.45 1wmuA1 THR 39 HA 0.40 0.03 0.40 -0.75 4.39 4.47 1wmuA1 THR 39 HB 0.30 -0.06 0.02 -0.04 4.32 4.54 1wmuA1 THR 39 HG23 0.14 -0.01 0.03 -0.04 1.22 1.34 1wmuA1 LYS 40 H 0.23 0.52 -0.37 -0.55 8.42 8.24 1wmuA1 LYS 40 HA 0.01 0.01 0.38 -0.75 4.32 3.97 1wmuA1 LYS 40 HB2 0.03 0.17 0.09 -0.04 1.87 2.11 1wmuA1 LYS 40 HB3 -0.11 -0.05 0.03 -0.04 1.79 1.61 1wmuA1 LYS 40 HG2 -0.23 -0.10 0.03 -0.04 1.46 1.12 1wmuA1 LYS 40 HG3 0.15 0.11 0.14 -0.04 1.46 1.82 1wmuA1 LYS 40 HD2 -0.14 -0.07 0.01 -0.04 1.69 1.45 1wmuA1 LYS 40 HD3 0.01 0.03 -0.02 -0.04 1.68 1.67 1wmuA1 LYS 40 HE2 0.04 0.04 0.11 -0.04 2.99 3.14 1wmuA1 LYS 40 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1wmuA1 THR 41 H 0.12 0.42 -0.35 -0.55 8.28 7.93 1wmuA1 THR 41 HA -0.00 0.06 0.38 -0.75 4.39 4.08 1wmuA1 THR 41 HB -0.10 -0.03 0.13 -0.04 4.32 4.28 1wmuA1 THR 41 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 1wmuA1 TYR 42 H 0.32 0.37 -0.50 -0.55 8.29 7.93 1wmuA1 TYR 42 HA -0.11 0.14 0.62 -0.75 4.56 4.45 1wmuA1 TYR 42 HB2 0.05 0.16 0.07 -0.04 3.06 3.30 1wmuA1 TYR 42 HB3 -0.44 -0.06 0.06 -0.04 2.98 2.49 1wmuA1 TYR 42 HD2 -0.02 0.08 0.06 -0.04 7.15 7.23 1wmuA1 TYR 42 HE2 -0.02 0.10 -0.09 -0.04 6.85 6.80 1wmuA1 PHE 43 H 0.19 0.46 -0.33 -0.55 8.34 8.11 1wmuA1 PHE 43 HA -0.19 0.16 0.91 -0.75 4.62 4.75 1wmuA1 PHE 43 HB2 -0.38 0.10 0.12 -0.04 3.15 2.95 1wmuA1 PHE 43 HB3 -0.71 -0.14 0.12 -0.04 3.06 2.29 1wmuA1 PHE 43 HD2 -1.02 0.03 -0.07 -0.04 7.28 6.17 1wmuA1 PHE 43 HE2 -0.29 -0.01 -0.08 -0.04 7.38 6.96 1wmuA1 PHE 43 HZ 0.16 -0.03 -0.08 -0.04 7.32 7.33 1wmuA1 PRO 44 HA 0.04 0.11 0.45 -0.51 4.44 4.53 1wmuA1 PRO 44 HB2 0.05 -0.01 -0.00 -0.04 2.28 2.28 1wmuA1 PRO 44 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1wmuA1 PRO 44 HG2 0.13 -0.05 -0.01 -0.04 2.03 2.06 1wmuA1 PRO 44 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 1wmuA1 PRO 44 HD2 0.14 0.22 -0.32 -0.04 3.68 3.67 1wmuA1 PRO 44 HD3 0.01 0.37 -0.36 -0.04 3.65 3.64 1wmuA1 HIS 45 H 0.58 0.13 -0.32 -0.55 8.41 8.26 1wmuA1 HIS 45 HA 0.09 0.12 0.49 -0.75 4.63 4.58 1wmuA1 HIS 45 HB2 0.14 -0.03 0.07 -0.04 3.26 3.40 1wmuA1 HIS 45 HB3 0.07 0.02 0.03 -0.04 3.20 3.27 1wmuA1 HIS 45 HD2 0.29 -0.05 -0.09 -0.04 6.97 7.08 1wmuA1 HIS 45 HE1 -0.39 0.27 0.12 -0.04 7.75 7.71 1wmuA1 PHE 46 H 0.06 0.41 -0.52 -0.55 8.34 7.74 1wmuA1 PHE 46 HA -0.09 0.05 0.72 -0.75 4.62 4.55 1wmuA1 PHE 46 HB2 -0.12 0.24 0.02 -0.04 3.15 3.25 1wmuA1 PHE 46 HB3 -0.12 0.01 -0.32 -0.04 3.06 2.59 1wmuA1 PHE 46 HD2 -0.34 -0.04 -0.32 -0.04 7.28 6.53 1wmuA1 PHE 46 HE2 0.03 0.01 -0.10 -0.04 7.38 7.28 1wmuA1 PHE 46 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.20 1wmuA1 ASP 47 H -0.04 0.05 0.15 -0.55 8.40 8.01 1wmuA1 ASP 47 HA 0.06 0.15 0.61 -0.75 4.63 4.69 1wmuA1 ASP 47 HB2 0.03 0.09 0.14 -0.04 2.71 2.93 1wmuA1 ASP 47 HB3 -0.01 -0.15 0.25 -0.04 2.70 2.74 1wmuA1 LEU 48 H -0.07 0.24 0.07 -0.55 8.37 8.06 1wmuA1 LEU 48 HA -0.03 0.15 0.76 -0.75 4.35 4.48 1wmuA1 LEU 48 HB2 -0.19 0.02 0.06 -0.04 1.64 1.49 1wmuA1 LEU 48 HB3 -0.23 -0.02 0.13 -0.04 1.64 1.48 1wmuA1 LEU 48 HG -0.12 0.20 -0.20 -0.04 1.64 1.48 1wmuA1 LEU 48 HD13 -0.42 0.02 0.00 -0.04 0.93 0.49 1wmuA1 LEU 48 HD23 -0.48 -0.01 -0.14 -0.04 0.89 0.22 1wmuA1 HIS 49 H 0.11 0.00 -0.35 -0.55 8.41 7.62 1wmuA1 HIS 49 HA 0.04 0.13 0.55 -0.75 4.63 4.59 1wmuA1 HIS 49 HB2 -0.00 -0.05 0.00 -0.04 3.26 3.17 1wmuA1 HIS 49 HB3 0.03 0.07 0.01 -0.04 3.20 3.27 1wmuA1 HIS 49 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 1wmuA1 HIS 49 HE1 -0.00 0.03 0.00 -0.04 7.75 7.74 1wmuA1 HIS 50 H 0.22 0.12 0.12 -0.55 8.41 8.33 1wmuA1 HIS 50 HA 0.05 0.02 0.35 -0.75 4.63 4.30 1wmuA1 HIS 50 HB2 0.04 0.05 0.12 -0.04 3.26 3.43 1wmuA1 HIS 50 HB3 0.04 -0.01 0.10 -0.04 3.20 3.29 1wmuA1 HIS 50 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1wmuA1 HIS 50 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1wmuA1 ASP 51 H -0.21 0.12 0.14 -0.55 8.40 7.90 1wmuA1 ASP 51 HA -0.19 -0.01 0.31 -0.75 4.63 3.99 1wmuA1 ASP 51 HB2 -0.64 0.03 -0.40 -0.04 2.71 1.66 1wmuA1 ASP 51 HB3 -0.21 0.00 0.19 -0.04 2.70 2.63 1wmuA1 SER 52 H -0.03 0.38 -0.24 -0.55 8.46 8.02 1wmuA1 SER 52 HA -0.06 0.10 0.38 -0.75 4.49 4.15 1wmuA1 SER 52 HB2 -0.04 -0.10 0.15 -0.04 3.95 3.91 1wmuA1 SER 52 HB3 0.03 0.19 0.03 -0.04 3.93 4.14 1wmuA1 GLU 53 H -0.12 0.18 0.20 -0.55 8.60 8.31 1wmuA1 GLU 53 HA -0.28 0.12 0.44 -0.75 4.29 3.82 1wmuA1 GLU 53 HB2 -0.17 0.07 0.17 -0.04 2.09 2.12 1wmuA1 GLU 53 HB3 -0.18 -0.03 0.16 -0.04 1.99 1.90 1wmuA1 GLU 53 HG2 -0.54 -0.02 -0.20 -0.04 2.34 1.54 1wmuA1 GLU 53 HG3 -0.58 0.01 0.06 -0.04 2.34 1.79 1wmuA1 GLN 54 H -0.23 0.11 -0.07 -0.55 8.47 7.73 1wmuA1 GLN 54 HA -0.31 0.09 0.42 -0.75 4.36 3.80 1wmuA1 GLN 54 HB2 -0.49 0.00 0.14 -0.04 2.15 1.76 1wmuA1 GLN 54 HB3 -1.78 0.07 -0.01 -0.04 2.02 0.27 1wmuA1 GLN 54 HG2 -0.46 0.06 0.04 -0.04 2.40 2.00 1wmuA1 GLN 54 HG3 -0.27 -0.07 0.06 -0.04 2.39 2.07 1wmuA1 GLN 54 HE21 0.00 0.45 0.13 -0.04 6.97 7.51 1wmuA1 GLN 54 HE22 -0.16 -0.04 -0.01 -0.04 7.69 7.44 1wmuA1 ILE 55 H -0.09 0.12 -0.33 -0.55 8.25 7.40 1wmuA1 ILE 55 HA 0.26 0.10 0.42 -0.75 4.18 4.21 1wmuA1 ILE 55 HB 0.04 0.03 0.06 -0.04 1.89 1.98 1wmuA1 ILE 55 HG12 0.29 0.02 -0.04 -0.04 1.49 1.71 1wmuA1 ILE 55 HG13 0.10 0.05 0.02 -0.04 1.21 1.34 1wmuA1 ILE 55 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.91 1wmuA1 ILE 55 HD13 0.13 0.03 -0.10 -0.04 0.88 0.89 1wmuA1 ARG 56 H -0.04 0.57 -0.17 -0.55 8.46 8.27 1wmuA1 ARG 56 HA 0.06 0.04 0.42 -0.75 4.34 4.11 1wmuA1 ARG 56 HB2 -0.08 0.09 0.11 -0.04 1.90 1.97 1wmuA1 ARG 56 HB3 0.04 -0.07 -0.02 -0.04 1.80 1.72 1wmuA1 ARG 56 HG2 -0.02 -0.08 -0.04 -0.04 1.67 1.49 1wmuA1 ARG 56 HG3 -0.06 0.19 -0.14 -0.04 1.67 1.62 1wmuA1 ARG 56 HD2 -0.08 0.03 -0.01 -0.04 3.22 3.12 1wmuA1 ARG 56 HD3 -0.07 0.03 -0.07 -0.04 3.22 3.06 1wmuA1 HIS 57 H 0.02 0.65 -0.06 -0.55 8.41 8.48 1wmuA1 HIS 57 HA 0.06 0.02 0.45 -0.75 4.63 4.41 1wmuA1 HIS 57 HB2 0.02 0.07 0.12 -0.04 3.26 3.44 1wmuA1 HIS 57 HB3 0.06 -0.02 0.00 -0.04 3.20 3.20 1wmuA1 HIS 57 HD2 0.02 -0.07 -0.10 -0.04 6.97 6.78 1wmuA1 HIS 57 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.70 1wmuA1 HIS 58 H 0.29 0.51 -0.23 -0.55 8.41 8.43 1wmuA1 HIS 58 HA 0.23 0.03 0.46 -0.75 4.63 4.60 1wmuA1 HIS 58 HB2 0.49 0.06 0.11 -0.04 3.26 3.89 1wmuA1 HIS 58 HB3 0.37 0.08 0.11 -0.04 3.20 3.72 1wmuA1 HIS 58 HD2 0.22 0.01 -0.10 -0.04 6.97 7.05 1wmuA1 HIS 58 HE1 0.26 0.01 -0.04 -0.04 7.75 7.94 1wmuA1 GLY 59 H 0.18 0.61 -0.22 -0.55 8.43 8.46 1wmuA1 GLY 59 HA2 0.03 0.03 0.29 -0.51 4.01 3.84 1wmuA1 GLY 59 HA3 0.09 0.06 0.14 -0.51 4.01 3.79 1wmuA1 LYS 60 H 0.11 0.52 -0.28 -0.55 8.42 8.22 1wmuA1 LYS 60 HA 0.07 0.01 0.20 -0.75 4.32 3.84 1wmuA1 LYS 60 HB2 0.09 -0.01 0.06 -0.04 1.87 1.96 1wmuA1 LYS 60 HB3 0.08 0.19 0.10 -0.04 1.79 2.12 1wmuA1 LYS 60 HG2 0.04 -0.11 -0.03 -0.04 1.46 1.32 1wmuA1 LYS 60 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 1wmuA1 LYS 60 HD2 0.05 -0.03 -0.63 -0.04 1.69 1.04 1wmuA1 LYS 60 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1wmuA1 LYS 60 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1wmuA1 LYS 60 HE3 0.03 0.13 -0.07 -0.04 2.99 3.03 1wmuA1 LYS 61 H 0.07 0.42 -0.24 -0.55 8.42 8.12 1wmuA1 LYS 61 HA 0.06 0.00 0.42 -0.75 4.32 4.05 1wmuA1 LYS 61 HB2 0.08 0.14 0.19 -0.04 1.87 2.24 1wmuA1 LYS 61 HB3 0.11 -0.05 0.01 -0.04 1.79 1.82 1wmuA1 LYS 61 HG2 0.11 0.14 0.08 -0.04 1.46 1.75 1wmuA1 LYS 61 HG3 0.19 -0.03 0.00 -0.04 1.46 1.59 1wmuA1 LYS 61 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 1wmuA1 LYS 61 HD3 0.07 -0.04 0.01 -0.04 1.68 1.68 1wmuA1 LYS 61 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1wmuA1 LYS 61 HE3 0.09 0.00 -0.02 -0.04 2.99 3.02 1wmuA1 VAL 62 H -0.09 0.66 -0.11 -0.55 8.24 8.15 1wmuA1 VAL 62 HA -0.00 0.02 0.42 -0.75 4.13 3.81 1wmuA1 VAL 62 HB -0.02 0.11 0.17 -0.04 2.12 2.33 1wmuA1 VAL 62 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.80 1wmuA1 VAL 62 HG23 -0.29 0.06 0.01 -0.04 0.95 0.69 1wmuA1 VAL 63 H 0.08 0.58 -0.10 -0.55 8.24 8.25 1wmuA1 VAL 63 HA 0.24 -0.00 0.39 -0.75 4.13 4.01 1wmuA1 VAL 63 HB 0.09 0.11 0.16 -0.04 2.12 2.43 1wmuA1 VAL 63 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1wmuA1 VAL 63 HG23 0.23 0.02 0.08 -0.04 0.95 1.24 1wmuA1 GLY 64 H 0.10 0.58 -0.23 -0.55 8.43 8.34 1wmuA1 GLY 64 HA2 0.16 -0.00 0.43 -0.51 4.01 4.09 1wmuA1 GLY 64 HA3 0.09 0.08 0.32 -0.51 4.01 3.99 1wmuA1 ALA 65 H 0.08 0.59 -0.16 -0.55 8.40 8.36 1wmuA1 ALA 65 HA 0.04 0.01 0.46 -0.75 4.34 4.10 1wmuA1 ALA 65 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1wmuA1 LEU 66 H 0.10 0.53 -0.13 -0.55 8.37 8.32 1wmuA1 LEU 66 HA -0.04 0.02 0.44 -0.75 4.35 4.01 1wmuA1 LEU 66 HB2 0.31 0.12 0.13 -0.04 1.64 2.16 1wmuA1 LEU 66 HB3 -0.09 -0.06 -0.01 -0.04 1.64 1.45 1wmuA1 LEU 66 HG -0.06 0.16 0.02 -0.04 1.64 1.72 1wmuA1 LEU 66 HD13 -0.40 -0.02 -0.07 -0.04 0.93 0.40 1wmuA1 LEU 66 HD23 -0.20 -0.02 -0.03 -0.04 0.89 0.60 1wmuA1 GLY 67 H 0.29 0.51 -0.33 -0.55 8.43 8.34 1wmuA1 GLY 67 HA2 -0.22 -0.01 0.39 -0.51 4.01 3.66 1wmuA1 GLY 67 HA3 0.40 0.09 0.30 -0.51 4.01 4.29 1wmuA1 ASP 68 H 0.07 0.46 -0.18 -0.55 8.40 8.20 1wmuA1 ASP 68 HA 0.10 0.01 0.45 -0.75 4.63 4.44 1wmuA1 ASP 68 HB2 0.01 0.15 0.12 -0.04 2.71 2.95 1wmuA1 ASP 68 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.63 1wmuA1 ALA 69 H -0.00 0.42 -0.36 -0.55 8.40 7.92 1wmuA1 ALA 69 HA 0.03 0.01 0.28 -0.75 4.34 3.90 1wmuA1 ALA 69 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1wmuA1 VAL 70 H -0.20 0.46 -0.27 -0.55 8.24 7.68 1wmuA1 VAL 70 HA -0.38 -0.03 0.33 -0.75 4.13 3.29 1wmuA1 VAL 70 HB -0.52 0.19 0.13 -0.04 2.12 1.88 1wmuA1 VAL 70 HG13 -0.40 -0.03 -0.13 -0.04 0.97 0.37 1wmuA1 VAL 70 HG23 -1.44 0.06 -0.01 -0.04 0.95 -0.48 1wmuA1 LYS 71 H -0.06 0.40 -0.27 -0.55 8.42 7.93 1wmuA1 LYS 71 HA -0.13 0.00 0.42 -0.75 4.32 3.86 1wmuA1 LYS 71 HB2 0.17 0.15 0.18 -0.04 1.87 2.34 1wmuA1 LYS 71 HB3 -0.25 -0.07 0.01 -0.04 1.79 1.44 1wmuA1 LYS 71 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.37 1wmuA1 LYS 71 HG3 0.05 0.07 0.03 -0.04 1.46 1.57 1wmuA1 LYS 71 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1wmuA1 LYS 71 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1wmuA1 LYS 71 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1wmuA1 LYS 71 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 1wmuA1 HIS 72 H 0.21 0.60 -0.15 -0.55 8.41 8.53 1wmuA1 HIS 72 HA -0.03 0.11 0.78 -0.75 4.63 4.74 1wmuA1 HIS 72 HB2 -0.03 0.08 0.10 -0.04 3.26 3.38 1wmuA1 HIS 72 HB3 -0.02 -0.10 0.12 -0.04 3.20 3.16 1wmuA1 HIS 72 HD2 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1wmuA1 HIS 72 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1wmuA1 ILE 73 H -0.04 0.39 -0.49 -0.55 8.25 7.56 1wmuA1 ILE 73 HA 0.04 0.13 0.35 -0.75 4.18 3.94 1wmuA1 ILE 73 HB -0.07 0.29 0.10 -0.04 1.89 2.18 1wmuA1 ILE 73 HG12 0.03 -0.09 0.04 -0.04 1.49 1.44 1wmuA1 ILE 73 HG13 0.13 0.05 0.04 -0.04 1.21 1.38 1wmuA1 ILE 73 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.63 1wmuA1 ILE 73 HD13 -0.14 -0.02 0.01 -0.04 0.88 0.70 1wmuA1 ASP 74 H -0.01 0.12 -0.32 -0.55 8.40 7.64 1wmuA1 ASP 74 HA -0.01 0.16 0.67 -0.75 4.63 4.69 1wmuA1 ASP 74 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.66 1wmuA1 ASP 74 HB3 -0.01 0.01 0.11 -0.04 2.70 2.76 1wmuA1 ASN 75 H 0.03 0.45 -0.45 -0.55 8.53 8.02 1wmuA1 ASN 75 HA 0.00 0.14 0.77 -0.75 4.76 4.91 1wmuA1 ASN 75 HB2 0.03 0.02 -0.14 -0.04 2.88 2.75 1wmuA1 ASN 75 HB3 0.08 0.05 0.13 -0.04 2.79 3.01 1wmuA1 ASN 75 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 1wmuA1 ASN 75 HD22 0.00 0.11 0.09 -0.04 7.74 7.89 1wmuA1 LEU 76 H -0.01 0.22 -0.18 -0.55 8.37 7.85 1wmuA1 LEU 76 HA -0.03 0.15 0.40 -0.75 4.35 4.12 1wmuA1 LEU 76 HB2 -0.05 -0.04 0.10 -0.04 1.64 1.61 1wmuA1 LEU 76 HB3 -0.09 0.01 -0.09 -0.04 1.64 1.43 1wmuA1 LEU 76 HG -0.02 0.17 0.05 -0.04 1.64 1.81 1wmuA1 LEU 76 HD13 -0.10 0.00 -0.12 -0.04 0.93 0.66 1wmuA1 LEU 76 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.78 1wmuA1 SER 77 H -0.05 0.14 -0.05 -0.55 8.46 7.96 1wmuA1 SER 77 HA -0.07 0.08 0.31 -0.75 4.49 4.05 1wmuA1 SER 77 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 1wmuA1 SER 77 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.86 1wmuA1 ALA 78 H -0.03 0.08 -0.29 -0.55 8.40 7.61 1wmuA1 ALA 78 HA -0.03 0.06 0.43 -0.75 4.34 4.04 1wmuA1 ALA 78 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 1wmuA1 THR 79 H -0.05 0.46 -0.10 -0.55 8.28 8.03 1wmuA1 THR 79 HA -0.12 0.01 0.43 -0.75 4.39 3.96 1wmuA1 THR 79 HB -0.07 0.08 0.11 -0.04 4.32 4.39 1wmuA1 THR 79 HG23 -0.22 -0.01 -0.09 -0.04 1.22 0.86 1wmuA1 LEU 80 H -0.07 0.58 -0.21 -0.55 8.37 8.13 1wmuA1 LEU 80 HA -0.06 0.13 0.85 -0.75 4.35 4.52 1wmuA1 LEU 80 HB2 -0.11 0.10 -0.03 -0.04 1.64 1.56 1wmuA1 LEU 80 HB3 -0.11 -0.10 0.10 -0.04 1.64 1.48 1wmuA1 LEU 80 HG -0.09 0.03 -0.13 -0.04 1.64 1.42 1wmuA1 LEU 80 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1wmuA1 LEU 80 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.72 1wmuA1 SER 81 H -0.05 0.40 -0.36 -0.55 8.46 7.90 1wmuA1 SER 81 HA -0.05 0.06 0.38 -0.75 4.49 4.14 1wmuA1 SER 81 HB2 -0.03 0.15 0.21 -0.04 3.95 4.24 1wmuA1 SER 81 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.95 1wmuA1 GLU 82 H -0.01 0.21 -0.12 -0.55 8.60 8.12 1wmuA1 GLU 82 HA 0.02 0.07 0.43 -0.75 4.29 4.05 1wmuA1 GLU 82 HB2 0.01 0.02 0.07 -0.04 2.09 2.14 1wmuA1 GLU 82 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1wmuA1 GLU 82 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 1wmuA1 GLU 82 HG3 0.00 0.03 0.03 -0.04 2.34 2.37 1wmuA1 LEU 83 H 0.00 0.16 -0.28 -0.55 8.37 7.70 1wmuA1 LEU 83 HA 0.11 0.04 0.52 -0.75 4.35 4.26 1wmuA1 LEU 83 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 1wmuA1 LEU 83 HB3 0.07 -0.01 0.03 -0.04 1.64 1.70 1wmuA1 LEU 83 HG 0.04 -0.04 0.02 -0.04 1.64 1.62 1wmuA1 LEU 83 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 1wmuA1 LEU 83 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 1wmuA1 SER 84 H -0.04 0.61 -0.08 -0.55 8.46 8.40 1wmuA1 SER 84 HA -0.10 0.10 0.57 -0.75 4.49 4.30 1wmuA1 SER 84 HB2 -0.17 -0.03 0.08 -0.04 3.95 3.78 1wmuA1 SER 84 HB3 -0.13 0.01 -0.02 -0.04 3.93 3.75 1wmuA1 ASN 85 H -0.02 0.50 -0.13 -0.55 8.53 8.33 1wmuA1 ASN 85 HA -0.26 0.03 0.50 -0.75 4.76 4.28 1wmuA1 ASN 85 HB2 0.07 0.12 0.17 -0.04 2.88 3.20 1wmuA1 ASN 85 HB3 0.25 -0.05 0.05 -0.04 2.79 2.99 1wmuA1 ASN 85 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.91 1wmuA1 ASN 85 HD22 0.05 -0.05 -0.05 -0.04 7.74 7.64 1wmuA1 LEU 86 H 0.03 0.41 -0.18 -0.55 8.37 8.09 1wmuA1 LEU 86 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 1wmuA1 LEU 86 HB2 0.02 0.06 0.16 -0.04 1.64 1.83 1wmuA1 LEU 86 HB3 0.04 0.11 0.23 -0.04 1.64 1.98 1wmuA1 LEU 86 HG -0.21 -0.02 -0.22 -0.04 1.64 1.15 1wmuA1 LEU 86 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1wmuA1 LEU 86 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1wmuA1 HIS 87 H 0.17 0.65 -0.01 -0.55 8.41 8.67 1wmuA1 HIS 87 HA 0.04 -0.01 0.46 -0.75 4.63 4.36 1wmuA1 HIS 87 HB2 0.04 0.20 0.20 -0.04 3.26 3.67 1wmuA1 HIS 87 HB3 0.28 -0.04 0.05 -0.04 3.20 3.45 1wmuA1 HIS 87 HD2 0.13 -0.02 -0.01 -0.04 6.97 7.02 1wmuA1 HIS 87 HE1 0.08 -0.06 0.00 -0.04 7.75 7.74 1wmuA1 ALA 88 H -0.17 0.39 -0.27 -0.55 8.40 7.81 1wmuA1 ALA 88 HA -0.25 0.11 0.66 -0.75 4.34 4.11 1wmuA1 ALA 88 HB3 -0.85 0.01 0.05 -0.04 1.41 0.58 1wmuA1 TYR 89 H -0.28 0.47 0.13 -0.55 8.29 8.06 1wmuA1 TYR 89 HA 0.03 0.12 0.55 -0.75 4.56 4.50 1wmuA1 TYR 89 HB2 -0.01 0.09 0.17 -0.04 3.06 3.27 1wmuA1 TYR 89 HB3 0.00 -0.04 0.04 -0.04 2.98 2.93 1wmuA1 TYR 89 HD2 0.00 0.01 0.03 -0.04 7.15 7.14 1wmuA1 TYR 89 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 1wmuA1 ASN 90 H 0.08 0.29 0.08 -0.55 8.53 8.43 1wmuA1 ASN 90 HA 0.05 0.11 0.68 -0.75 4.76 4.85 1wmuA1 ASN 90 HB2 0.03 -0.08 0.11 -0.04 2.88 2.90 1wmuA1 ASN 90 HB3 -0.01 0.16 0.25 -0.04 2.79 3.15 1wmuA1 ASN 90 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1wmuA1 ASN 90 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1wmuA1 LEU 91 H -0.01 0.50 0.09 -0.55 8.37 8.41 1wmuA1 LEU 91 HA 0.01 0.13 0.59 -0.75 4.35 4.32 1wmuA1 LEU 91 HB2 -0.04 0.04 0.13 -0.04 1.64 1.72 1wmuA1 LEU 91 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1wmuA1 LEU 91 HG -0.13 0.02 -0.04 -0.04 1.64 1.45 1wmuA1 LEU 91 HD13 -0.43 -0.03 -0.09 -0.04 0.93 0.33 1wmuA1 LEU 91 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 1wmuA1 ARG 92 H 0.10 0.10 -0.46 -0.55 8.46 7.65 1wmuA1 ARG 92 HA 0.27 0.18 0.34 -0.75 4.34 4.38 1wmuA1 ARG 92 HB2 0.09 0.11 -0.17 -0.04 1.90 1.89 1wmuA1 ARG 92 HB3 0.11 -0.12 0.17 -0.04 1.80 1.92 1wmuA1 ARG 92 HG2 0.10 0.09 -0.31 -0.04 1.67 1.51 1wmuA1 ARG 92 HG3 0.07 -0.10 -0.06 -0.04 1.67 1.54 1wmuA1 ARG 92 HD2 0.16 -0.13 0.03 -0.04 3.22 3.24 1wmuA1 ARG 92 HD3 0.24 0.49 0.15 -0.04 3.22 4.05 1wmuA1 VAL 93 H 0.19 0.55 -0.02 -0.55 8.24 8.41 1wmuA1 VAL 93 HA 0.16 0.04 0.44 -0.75 4.13 4.01 1wmuA1 VAL 93 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1wmuA1 VAL 93 HG13 -0.78 -0.01 -0.19 -0.04 0.97 -0.05 1wmuA1 VAL 93 HG23 -0.12 -0.00 -0.03 -0.04 0.95 0.75 1wmuA1 ASP 94 H 0.12 0.11 0.20 -0.55 8.40 8.28 1wmuA1 ASP 94 HA -0.05 0.18 0.48 -0.75 4.63 4.47 1wmuA1 ASP 94 HB2 0.07 0.14 0.18 -0.04 2.71 3.06 1wmuA1 ASP 94 HB3 0.00 -0.14 0.16 -0.04 2.70 2.69 1wmuA1 PRO 95 HA 0.25 0.09 0.35 -0.51 4.44 4.63 1wmuA1 PRO 95 HB2 0.05 -0.02 0.03 -0.04 2.28 2.29 1wmuA1 PRO 95 HB3 0.17 0.05 0.06 -0.04 2.02 2.26 1wmuA1 PRO 95 HG2 -0.02 0.05 0.09 -0.04 2.03 2.10 1wmuA1 PRO 95 HG3 0.25 0.13 0.11 -0.04 2.03 2.47 1wmuA1 PRO 95 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 1wmuA1 PRO 95 HD3 -0.17 0.31 0.28 -0.04 3.65 4.03 1wmuA1 VAL 96 H -0.03 0.15 -0.31 -0.55 8.24 7.49 1wmuA1 VAL 96 HA -0.01 0.07 0.37 -0.75 4.13 3.80 1wmuA1 VAL 96 HB -0.04 0.01 0.00 -0.04 2.12 2.06 1wmuA1 VAL 96 HG13 -0.06 0.00 -0.09 -0.04 0.97 0.79 1wmuA1 VAL 96 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1wmuA1 ASN 97 H -0.16 0.50 -0.29 -0.55 8.53 8.03 1wmuA1 ASN 97 HA -0.13 0.01 0.44 -0.75 4.76 4.33 1wmuA1 ASN 97 HB2 -0.41 0.21 0.05 -0.04 2.88 2.69 1wmuA1 ASN 97 HB3 -0.23 -0.02 0.03 -0.04 2.79 2.53 1wmuA1 ASN 97 HD21 0.20 0.02 0.02 -0.04 7.03 7.23 1wmuA1 ASN 97 HD22 -0.14 0.00 0.09 -0.04 7.74 7.65 1wmuA1 PHE 98 H -0.21 0.43 -0.27 -0.55 8.34 7.73 1wmuA1 PHE 98 HA -0.05 0.04 0.44 -0.75 4.62 4.29 1wmuA1 PHE 98 HB2 -0.04 0.18 0.09 -0.04 3.15 3.34 1wmuA1 PHE 98 HB3 -0.07 -0.05 0.02 -0.04 3.06 2.91 1wmuA1 PHE 98 HD2 -0.06 -0.02 -0.01 -0.04 7.28 7.15 1wmuA1 PHE 98 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.13 1wmuA1 PHE 98 HZ -0.01 0.06 -0.13 -0.04 7.32 7.20 1wmuA1 LYS 99 H 0.06 0.35 -0.25 -0.55 8.42 8.03 1wmuA1 LYS 99 HA 0.06 0.03 0.41 -0.75 4.32 4.07 1wmuA1 LYS 99 HB2 -0.02 0.23 0.15 -0.04 1.87 2.19 1wmuA1 LYS 99 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 1wmuA1 LYS 99 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.42 1wmuA1 LYS 99 HG3 0.06 0.09 0.03 -0.04 1.46 1.60 1wmuA1 LYS 99 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1wmuA1 LYS 99 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1wmuA1 LYS 99 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1wmuA1 LYS 99 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1wmuA1 LEU 100 H -0.08 0.30 -0.20 -0.55 8.37 7.85 1wmuA1 LEU 100 HA -0.17 0.04 0.43 -0.75 4.35 3.90 1wmuA1 LEU 100 HB2 -0.16 0.10 0.15 -0.04 1.64 1.70 1wmuA1 LEU 100 HB3 -0.45 -0.01 0.02 -0.04 1.64 1.16 1wmuA1 LEU 100 HG -0.22 0.18 -0.01 -0.04 1.64 1.54 1wmuA1 LEU 100 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.55 1wmuA1 LEU 100 HD23 -0.76 -0.01 -0.04 -0.04 0.89 0.04 1wmuA1 LEU 101 H 0.01 0.60 -0.10 -0.55 8.37 8.33 1wmuA1 LEU 101 HA 0.06 0.04 0.44 -0.75 4.35 4.14 1wmuA1 LEU 101 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 1wmuA1 LEU 101 HB3 0.07 0.09 0.11 -0.04 1.64 1.87 1wmuA1 LEU 101 HG 0.07 -0.03 -0.19 -0.04 1.64 1.44 1wmuA1 LEU 101 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.85 1wmuA1 LEU 101 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 1wmuA1 SER 102 H 0.09 0.59 -0.20 -0.55 8.46 8.40 1wmuA1 SER 102 HA 0.13 -0.01 0.38 -0.75 4.49 4.24 1wmuA1 SER 102 HB2 0.10 0.10 0.15 -0.04 3.95 4.25 1wmuA1 SER 102 HB3 0.11 -0.07 -0.04 -0.04 3.93 3.89 1wmuA1 HIS 103 H 0.19 0.61 -0.22 -0.55 8.41 8.44 1wmuA1 HIS 103 HA 0.11 -0.01 0.40 -0.75 4.63 4.38 1wmuA1 HIS 103 HB2 0.05 0.02 0.11 -0.04 3.26 3.41 1wmuA1 HIS 103 HB3 0.05 0.15 0.18 -0.04 3.20 3.54 1wmuA1 HIS 103 HD2 0.27 0.04 -0.10 -0.04 6.97 7.13 1wmuA1 HIS 103 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.74 1wmuA1 CYS 104 H 0.14 0.58 -0.14 -0.55 8.50 8.54 1wmuA1 CYS 104 HA -0.09 -0.00 0.45 -0.75 4.58 4.19 1wmuA1 CYS 104 HB2 0.10 0.09 0.18 -0.04 2.97 3.30 1wmuA1 CYS 104 HB3 0.04 -0.01 0.10 -0.04 2.97 3.06 1wmuA1 PHE 105 H 0.22 0.63 -0.22 -0.55 8.34 8.42 1wmuA1 PHE 105 HA 0.03 -0.02 0.47 -0.75 4.62 4.35 1wmuA1 PHE 105 HB2 0.08 0.10 0.11 -0.04 3.15 3.40 1wmuA1 PHE 105 HB3 0.10 0.12 0.10 -0.04 3.06 3.34 1wmuA1 PHE 105 HD2 0.14 0.02 -0.08 -0.04 7.28 7.31 1wmuA1 PHE 105 HE2 0.29 -0.02 -0.09 -0.04 7.38 7.52 1wmuA1 PHE 105 HZ 0.17 -0.01 -0.06 -0.04 7.32 7.38 1wmuA1 GLN 106 H 0.12 0.55 -0.17 -0.55 8.47 8.42 1wmuA1 GLN 106 HA -0.09 -0.02 0.42 -0.75 4.36 3.91 1wmuA1 GLN 106 HB2 0.03 0.20 0.15 -0.04 2.15 2.49 1wmuA1 GLN 106 HB3 0.11 -0.07 0.01 -0.04 2.02 2.04 1wmuA1 GLN 106 HG2 0.30 -0.08 -0.03 -0.04 2.40 2.55 1wmuA1 GLN 106 HG3 0.23 0.27 0.02 -0.04 2.39 2.88 1wmuA1 GLN 106 HE21 0.20 -0.04 -0.06 -0.04 6.97 7.03 1wmuA1 GLN 106 HE22 0.21 0.04 -0.15 -0.04 7.69 7.74 1wmuA1 VAL 107 H -0.18 0.43 -0.29 -0.55 8.24 7.65 1wmuA1 VAL 107 HA -0.18 0.02 0.44 -0.75 4.13 3.65 1wmuA1 VAL 107 HB -0.15 0.16 0.17 -0.04 2.12 2.26 1wmuA1 VAL 107 HG13 -0.10 -0.02 -0.10 -0.04 0.97 0.71 1wmuA1 VAL 107 HG23 -0.31 0.05 0.01 -0.04 0.95 0.66 1wmuA1 VAL 108 H -0.19 0.51 -0.15 -0.55 8.24 7.87 1wmuA1 VAL 108 HA -0.12 0.01 0.39 -0.75 4.13 3.65 1wmuA1 VAL 108 HB -0.36 0.16 0.19 -0.04 2.12 2.08 1wmuA1 VAL 108 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.65 1wmuA1 VAL 108 HG23 -0.09 0.05 -0.04 -0.04 0.95 0.83 1wmuA1 LEU 109 H -0.38 0.58 -0.14 -0.55 8.37 7.88 1wmuA1 LEU 109 HA -0.14 -0.00 0.37 -0.75 4.35 3.82 1wmuA1 LEU 109 HB2 -0.59 0.12 0.16 -0.04 1.64 1.28 1wmuA1 LEU 109 HB3 -0.60 -0.05 -0.07 -0.04 1.64 0.89 1wmuA1 LEU 109 HG -0.29 -0.04 -0.02 -0.04 1.64 1.25 1wmuA1 LEU 109 HD13 -0.86 0.11 -0.03 -0.04 0.93 0.11 1wmuA1 LEU 109 HD23 -0.43 -0.02 -0.07 -0.04 0.89 0.33 1wmuA1 GLY 110 H -0.52 0.64 -0.17 -0.55 8.43 7.84 1wmuA1 GLY 110 HA2 -0.35 -0.01 0.43 -0.51 4.01 3.57 1wmuA1 GLY 110 HA3 -0.28 0.07 0.33 -0.51 4.01 3.62 1wmuA1 ALA 111 H -0.19 0.64 -0.12 -0.55 8.40 8.19 1wmuA1 ALA 111 HA -0.14 -0.01 0.41 -0.75 4.34 3.85 1wmuA1 ALA 111 HB3 -0.23 0.01 0.10 -0.04 1.41 1.25 1wmuA1 HIS 112 H -0.06 0.48 -0.21 -0.55 8.41 8.07 1wmuA1 HIS 112 HA -0.10 0.08 0.59 -0.75 4.63 4.44 1wmuA1 HIS 112 HB2 -0.07 0.09 0.11 -0.04 3.26 3.35 1wmuA1 HIS 112 HB3 0.00 -0.06 -0.00 -0.04 3.20 3.10 1wmuA1 HIS 112 HD2 -0.40 0.23 0.03 -0.04 6.97 6.79 1wmuA1 HIS 112 HE1 -0.38 -0.04 -0.04 -0.04 7.75 7.24 1wmuA1 LEU 113 H 0.00 0.49 -0.09 -0.55 8.37 8.22 1wmuA1 LEU 113 HA 0.08 0.13 0.77 -0.75 4.35 4.58 1wmuA1 LEU 113 HB2 0.13 0.10 -0.01 -0.04 1.64 1.81 1wmuA1 LEU 113 HB3 0.15 -0.18 -0.12 -0.04 1.64 1.46 1wmuA1 LEU 113 HG 0.08 0.07 -0.03 -0.04 1.64 1.72 1wmuA1 LEU 113 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 1wmuA1 LEU 113 HD23 0.11 0.00 -0.06 -0.04 0.89 0.91 1wmuA1 GLY 114 H -0.00 0.55 -0.06 -0.55 8.43 8.37 1wmuA1 GLY 114 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 1wmuA1 GLY 114 HA3 0.01 -0.04 0.39 -0.51 4.01 3.86 1wmuA1 ARG 115 H 0.03 0.13 0.21 -0.55 8.46 8.28 1wmuA1 ARG 115 HA 0.04 0.03 0.33 -0.75 4.34 4.00 1wmuA1 ARG 115 HB2 0.03 -0.01 0.16 -0.04 1.90 2.04 1wmuA1 ARG 115 HB3 0.04 0.04 0.11 -0.04 1.80 1.94 1wmuA1 ARG 115 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.56 1wmuA1 ARG 115 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1wmuA1 ARG 115 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 1wmuA1 ARG 115 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1wmuA1 GLU 116 H 0.08 0.53 -0.34 -0.55 8.60 8.33 1wmuA1 GLU 116 HA 0.07 0.04 0.45 -0.75 4.29 4.09 1wmuA1 GLU 116 HB2 0.12 0.15 0.05 -0.04 2.09 2.36 1wmuA1 GLU 116 HB3 0.13 -0.07 0.08 -0.04 1.99 2.09 1wmuA1 GLU 116 HG2 0.07 -0.05 0.01 -0.04 2.34 2.32 1wmuA1 GLU 116 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 1wmuA1 TYR 117 H 0.19 0.71 -0.49 -0.55 8.29 8.14 1wmuA1 TYR 117 HA 0.06 0.02 0.65 -0.75 4.56 4.54 1wmuA1 TYR 117 HB2 0.02 0.01 -0.00 -0.04 3.06 3.05 1wmuA1 TYR 117 HB3 0.02 0.05 0.18 -0.04 2.98 3.19 1wmuA1 TYR 117 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 1wmuA1 TYR 117 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.67 1wmuA1 THR 118 H -0.03 0.33 -0.12 -0.55 8.28 7.91 1wmuA1 THR 118 HA -0.01 0.23 0.44 -0.75 4.39 4.30 1wmuA1 THR 118 HB -0.02 -0.02 0.16 -0.04 4.32 4.40 1wmuA1 THR 118 HG23 0.01 0.07 0.01 -0.04 1.22 1.28 1wmuA1 PRO 119 HA -0.04 0.13 0.45 -0.51 4.44 4.46 1wmuA1 PRO 119 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 1wmuA1 PRO 119 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1wmuA1 PRO 119 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 1wmuA1 PRO 119 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1wmuA1 PRO 119 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1wmuA1 PRO 119 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 1wmuA1 GLN 120 H -0.04 0.16 -0.18 -0.55 8.47 7.87 1wmuA1 GLN 120 HA -0.02 0.09 0.41 -0.75 4.36 4.09 1wmuA1 GLN 120 HB2 -0.03 0.01 0.05 -0.04 2.15 2.14 1wmuA1 GLN 120 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 1wmuA1 GLN 120 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 1wmuA1 GLN 120 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 1wmuA1 GLN 120 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 1wmuA1 GLN 120 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1wmuA1 VAL 121 H -0.09 0.12 -0.27 -0.55 8.24 7.44 1wmuA1 VAL 121 HA 0.02 0.04 0.46 -0.75 4.13 3.90 1wmuA1 VAL 121 HB -0.29 0.08 0.11 -0.04 2.12 1.98 1wmuA1 VAL 121 HG13 0.15 0.02 -0.10 -0.04 0.97 1.00 1wmuA1 VAL 121 HG23 0.03 0.03 0.09 -0.04 0.95 1.06 1wmuA1 GLN 122 H -0.30 0.56 -0.23 -0.55 8.47 7.96 1wmuA1 GLN 122 HA -0.14 0.03 0.34 -0.75 4.36 3.83 1wmuA1 GLN 122 HB2 -0.26 0.10 0.00 -0.04 2.15 1.95 1wmuA1 GLN 122 HB3 -0.06 0.08 0.12 -0.04 2.02 2.11 1wmuA1 GLN 122 HG2 0.10 -0.04 -0.22 -0.04 2.40 2.20 1wmuA1 GLN 122 HG3 0.23 -0.02 -0.00 -0.04 2.39 2.55 1wmuA1 GLN 122 HE21 0.13 0.01 -0.04 -0.04 6.97 7.02 1wmuA1 GLN 122 HE22 0.16 -0.03 -0.05 -0.04 7.69 7.72 1wmuA1 VAL 123 H -0.02 0.60 -0.13 -0.55 8.24 8.14 1wmuA1 VAL 123 HA 0.05 0.03 0.38 -0.75 4.13 3.83 1wmuA1 VAL 123 HB -0.00 0.07 0.17 -0.04 2.12 2.32 1wmuA1 VAL 123 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 1wmuA1 VAL 123 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1wmuA1 ALA 124 H 0.02 0.48 -0.22 -0.55 8.40 8.13 1wmuA1 ALA 124 HA -0.01 -0.04 0.40 -0.75 4.34 3.93 1wmuA1 ALA 124 HB3 -0.05 0.05 0.15 -0.04 1.41 1.51 1wmuA1 TYR 125 H 0.24 0.62 -0.10 -0.55 8.29 8.49 1wmuA1 TYR 125 HA 0.24 -0.01 0.49 -0.75 4.56 4.53 1wmuA1 TYR 125 HB2 0.26 0.14 0.12 -0.04 3.06 3.54 1wmuA1 TYR 125 HB3 0.33 -0.03 -0.03 -0.04 2.98 3.22 1wmuA1 TYR 125 HD2 0.32 0.06 -0.00 -0.04 7.15 7.49 1wmuA1 TYR 125 HE2 0.29 0.02 -0.02 -0.04 6.85 7.10 1wmuA1 ASP 126 H 0.19 0.70 -0.15 -0.55 8.40 8.59 1wmuA1 ASP 126 HA 0.17 -0.00 0.40 -0.75 4.63 4.44 1wmuA1 ASP 126 HB2 0.14 0.06 0.08 -0.04 2.71 2.95 1wmuA1 ASP 126 HB3 0.09 0.07 0.15 -0.04 2.70 2.97 1wmuA1 LYS 127 H 0.08 0.66 -0.10 -0.55 8.42 8.51 1wmuA1 LYS 127 HA 0.02 0.02 0.38 -0.75 4.32 3.99 1wmuA1 LYS 127 HB2 0.03 0.13 0.16 -0.04 1.87 2.15 1wmuA1 LYS 127 HB3 0.02 -0.07 -0.07 -0.04 1.79 1.63 1wmuA1 LYS 127 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1wmuA1 LYS 127 HG3 0.03 0.14 0.05 -0.04 1.46 1.63 1wmuA1 LYS 127 HD2 0.00 -0.09 -0.04 -0.04 1.69 1.52 1wmuA1 LYS 127 HD3 0.00 -0.00 -0.20 -0.04 1.68 1.44 1wmuA1 LYS 127 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1wmuA1 LYS 127 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 1wmuA1 PHE 128 H 0.14 0.56 -0.11 -0.55 8.34 8.38 1wmuA1 PHE 128 HA -0.10 0.01 0.43 -0.75 4.62 4.21 1wmuA1 PHE 128 HB2 -0.21 0.00 0.09 -0.04 3.15 3.00 1wmuA1 PHE 128 HB3 -0.14 0.05 0.20 -0.04 3.06 3.13 1wmuA1 PHE 128 HD2 -0.08 0.01 -0.03 -0.04 7.28 7.13 1wmuA1 PHE 128 HE2 -0.26 0.02 -0.20 -0.04 7.38 6.90 1wmuA1 PHE 128 HZ -0.38 0.14 -0.03 -0.04 7.32 7.01 1wmuA1 LEU 129 H 0.11 0.82 -0.00 -0.55 8.37 8.76 1wmuA1 LEU 129 HA -0.42 -0.01 0.42 -0.75 4.35 3.58 1wmuA1 LEU 129 HB2 0.11 0.13 0.12 -0.04 1.64 1.96 1wmuA1 LEU 129 HB3 0.01 -0.08 0.04 -0.04 1.64 1.58 1wmuA1 LEU 129 HG 0.41 0.05 0.09 -0.04 1.64 2.15 1wmuA1 LEU 129 HD13 0.38 -0.01 -0.03 -0.04 0.93 1.23 1wmuA1 LEU 129 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1wmuA1 ALA 130 H -0.03 0.57 -0.31 -0.55 8.40 8.08 1wmuA1 ALA 130 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 1wmuA1 ALA 130 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1wmuA1 ALA 131 H -0.13 0.52 -0.20 -0.55 8.40 8.05 1wmuA1 ALA 131 HA -0.10 0.01 0.45 -0.75 4.34 3.95 1wmuA1 ALA 131 HB3 -0.11 0.03 0.13 -0.04 1.41 1.43 1wmuA1 VAL 132 H -0.39 0.59 -0.08 -0.55 8.24 7.81 1wmuA1 VAL 132 HA -0.29 -0.00 0.38 -0.75 4.13 3.46 1wmuA1 VAL 132 HB -0.47 0.10 0.13 -0.04 2.12 1.85 1wmuA1 VAL 132 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.45 1wmuA1 VAL 132 HG23 -0.80 0.04 0.01 -0.04 0.95 0.16 1wmuA1 SER 133 H -0.25 0.57 -0.25 -0.55 8.46 7.99 1wmuA1 SER 133 HA -0.55 -0.01 0.34 -0.75 4.49 3.52 1wmuA1 SER 133 HB2 -0.11 0.12 0.11 -0.04 3.95 4.03 1wmuA1 SER 133 HB3 -0.08 -0.07 -0.05 -0.04 3.93 3.68 1wmuA1 ALA 134 H -0.17 0.55 -0.22 -0.55 8.40 8.02 1wmuA1 ALA 134 HA -0.10 0.01 0.36 -0.75 4.34 3.86 1wmuA1 ALA 134 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 1wmuA1 VAL 135 H -0.20 0.47 -0.26 -0.55 8.24 7.70 1wmuA1 VAL 135 HA -0.14 0.01 0.45 -0.75 4.13 3.70 1wmuA1 VAL 135 HB -0.20 0.17 0.10 -0.04 2.12 2.14 1wmuA1 VAL 135 HG13 -0.13 -0.01 -0.23 -0.04 0.97 0.56 1wmuA1 VAL 135 HG23 -0.11 0.01 -0.04 -0.04 0.95 0.76 1wmuA1 LEU 136 H -0.40 0.57 -0.08 -0.55 8.37 7.91 1wmuA1 LEU 136 HA -0.29 -0.02 0.42 -0.75 4.35 3.71 1wmuA1 LEU 136 HB2 -1.14 0.09 0.07 -0.04 1.64 0.61 1wmuA1 LEU 136 HB3 -0.77 -0.05 0.05 -0.04 1.64 0.84 1wmuA1 LEU 136 HG -0.40 0.16 0.01 -0.04 1.64 1.37 1wmuA1 LEU 136 HD13 -0.48 -0.02 -0.08 -0.04 0.93 0.30 1wmuA1 LEU 136 HD23 -0.27 -0.01 -0.13 -0.04 0.89 0.43 1wmuA1 ALA 137 H -0.28 0.30 -0.69 -0.55 8.40 7.18 1wmuA1 ALA 137 HA -0.15 0.19 0.89 -0.75 4.34 4.52 1wmuA1 ALA 137 HB3 0.20 0.00 0.04 -0.04 1.41 1.61 1wmuA1 GLU 138 H -0.16 0.40 -0.11 -0.55 8.60 8.19 1wmuA1 GLU 138 HA -0.03 0.07 0.44 -0.75 4.29 4.02 1wmuA1 GLU 138 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.07 1wmuA1 GLU 138 HB3 -0.08 0.10 0.16 -0.04 1.99 2.12 1wmuA1 GLU 138 HG2 -0.13 0.61 0.27 -0.04 2.34 3.05 1wmuA1 GLU 138 HG3 -0.10 -0.06 -0.11 -0.04 2.34 2.03 1wmuA1 LYS 139 H -0.27 0.21 -0.40 -0.55 8.42 7.40 1wmuA1 LYS 139 HA -0.09 0.09 0.46 -0.75 4.32 4.02 1wmuA1 LYS 139 HB2 -0.63 0.08 -0.03 -0.04 1.87 1.24 1wmuA1 LYS 139 HB3 -0.55 -0.01 0.09 -0.04 1.79 1.28 1wmuA1 LYS 139 HG2 -0.23 0.01 -0.12 -0.04 1.46 1.07 1wmuA1 LYS 139 HG3 -0.33 -0.02 -0.24 -0.04 1.46 0.83 1wmuA1 LYS 139 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 1wmuA1 LYS 139 HD3 -0.05 0.03 -0.12 -0.04 1.68 1.49 1wmuA1 LYS 139 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1wmuA1 LYS 139 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.82 1wmuA1 TYR 140 H -0.07 0.41 -0.53 -0.55 8.29 7.55 1wmuA1 TYR 140 HA 0.01 0.13 0.65 -0.75 4.56 4.59 1wmuA1 TYR 140 HB2 0.01 0.19 0.07 -0.04 3.06 3.29 1wmuA1 TYR 140 HB3 0.02 -0.06 0.08 -0.04 2.98 2.97 1wmuA1 TYR 140 HD2 0.04 0.02 0.04 -0.04 7.15 7.21 1wmuA1 TYR 140 HE2 0.09 0.10 0.01 -0.04 6.85 7.01 1wmuA1 ARG 141 H 0.05 0.36 -0.33 -0.55 8.46 8.00 1wmuA1 ARG 141 HA 0.06 0.21 0.69 -0.75 4.34 4.55 1wmuA1 ARG 141 HB2 0.03 -0.04 0.06 -0.04 1.90 1.91 1wmuA1 ARG 141 HB3 0.06 0.01 -0.11 -0.04 1.80 1.71 1wmuA1 ARG 141 HG2 0.03 0.01 0.10 -0.04 1.67 1.77 1wmuA1 ARG 141 HG3 0.01 0.04 0.11 -0.04 1.67 1.79 1wmuA1 ARG 141 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 1wmuA1 ARG 141 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.18