============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 10 0.840 32.363 -47.952 -2.958 -99.200 -91.000 HIS 13 0.900 26.494 -54.841 -1.086 -99.200 -91.000 TRP 15 1.040 32.316 -45.926 4.379 -99.200 -91.000 TRP6 15 1.020 30.852 -44.900 2.826 -99.200 -91.000 PHE 16 1.000 37.209 -46.784 -1.648 -99.200 -91.000 TYR 25 0.840 41.313 -34.025 -2.860 -99.200 -91.000 PHE 37 1.000 25.019 -34.909 4.896 -99.200 -91.000 TYR 56 0.840 21.205 -46.943 3.704 -99.200 -91.000 TYR 59 0.840 15.604 -50.016 -9.206 -99.200 -91.000 PHE 78 1.000 26.488 -25.173 -6.685 -99.200 -91.000 PHE 84 1.000 36.936 -37.560 -3.337 -99.200 -91.000 HIS 86 0.900 33.325 -42.540 -2.046 -99.200 -91.000 HIS 87 0.900 23.826 -44.349 0.426 -99.200 -91.000 PHE 99 1.000 24.680 -39.015 0.436 -99.200 -91.000 HIS 107 0.900 37.986 -17.832 -2.435 -99.200 -91.000 PHE 112 1.000 30.123 -24.331 4.696 -99.200 -91.000 TYR 117 0.840 23.212 -29.159 -7.597 -99.200 -91.000 TRP 129 1.040 15.012 -49.771 -1.967 -99.200 -91.000 TRP6 129 1.020 15.738 -49.900 -4.213 -99.200 -91.000 PHE 134 1.000 11.829 -52.176 12.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2omdA1 MET 1 HA -0.07 -0.10 0.19 -0.75 4.52 3.79 2omdA1 MET 1 HB2 -0.68 -0.01 -0.05 -0.04 2.15 1.37 2omdA1 MET 1 HB3 -0.11 0.02 -0.22 -0.04 2.03 1.68 2omdA1 MET 1 HG2 -0.08 0.01 -0.01 -0.04 2.63 2.52 2omdA1 MET 1 HG3 -0.22 -0.03 -0.00 -0.04 2.56 2.27 2omdA1 MET 1 HE3 0.12 0.02 -0.07 -0.04 2.10 2.13 2omdA1 GLU 2 H 0.01 0.10 0.07 -0.55 8.60 8.23 2omdA1 GLU 2 HA 0.04 0.17 0.79 -0.75 4.29 4.54 2omdA1 GLU 2 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 2omdA1 GLU 2 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 2omdA1 GLU 2 HG2 0.01 0.07 -0.06 -0.04 2.34 2.31 2omdA1 GLU 2 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 2omdA1 VAL 3 H 0.08 0.32 0.11 -0.55 8.24 8.20 2omdA1 VAL 3 HA 0.06 0.14 0.78 -0.75 4.13 4.35 2omdA1 VAL 3 HB 0.06 -0.03 0.03 -0.04 2.12 2.14 2omdA1 VAL 3 HG13 0.20 -0.01 -0.36 -0.04 0.97 0.76 2omdA1 VAL 3 HG23 0.09 0.00 -0.37 -0.04 0.95 0.63 2omdA1 GLY 4 H 0.03 0.13 0.12 -0.55 8.43 8.16 2omdA1 GLY 4 HA2 0.02 0.10 0.48 -0.51 4.01 4.10 2omdA1 GLY 4 HA3 0.01 0.00 0.31 -0.51 4.01 3.82 2omdA1 MET 5 H 0.01 0.17 -0.06 -0.55 8.47 8.03 2omdA1 MET 5 HA 0.00 0.17 0.57 -0.75 4.52 4.51 2omdA1 MET 5 HB2 0.00 0.06 -0.13 -0.04 2.15 2.04 2omdA1 MET 5 HB3 -0.00 -0.08 -0.09 -0.04 2.03 1.81 2omdA1 MET 5 HG2 0.00 0.21 -0.34 -0.04 2.63 2.46 2omdA1 MET 5 HG3 0.03 0.00 0.00 -0.04 2.56 2.55 2omdA1 MET 5 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.92 2omdA1 ILE 6 H -0.02 0.16 -0.01 -0.55 8.25 7.84 2omdA1 ILE 6 HA -0.40 0.10 0.43 -0.75 4.18 3.56 2omdA1 ILE 6 HB 0.00 -0.02 0.02 -0.04 1.89 1.85 2omdA1 ILE 6 HG12 -0.19 0.04 -0.10 -0.04 1.49 1.20 2omdA1 ILE 6 HG13 -0.06 -0.02 -0.07 -0.04 1.21 1.02 2omdA1 ILE 6 HG23 -0.48 0.04 -0.20 -0.04 0.93 0.25 2omdA1 ILE 6 HD13 -0.09 -0.00 -0.17 -0.04 0.88 0.58 2omdA1 PRO 7 HA -0.05 0.00 0.40 -0.51 4.44 4.27 2omdA1 PRO 7 HB2 -0.00 0.20 -0.07 -0.04 2.28 2.37 2omdA1 PRO 7 HB3 -0.02 0.01 0.09 -0.04 2.02 2.07 2omdA1 PRO 7 HG2 -0.40 -0.03 -0.10 -0.04 2.03 1.46 2omdA1 PRO 7 HG3 -0.06 0.01 -0.01 -0.04 2.03 1.93 2omdA1 PRO 7 HD2 -1.30 0.03 0.14 -0.04 3.68 2.51 2omdA1 PRO 7 HD3 -0.26 0.19 0.18 -0.04 3.65 3.72 2omdA1 ARG 8 H -0.08 0.10 0.17 -0.55 8.46 8.09 2omdA1 ARG 8 HA -0.44 0.10 0.53 -0.75 4.34 3.77 2omdA1 ARG 8 HB2 -0.17 -0.06 0.18 -0.04 1.90 1.80 2omdA1 ARG 8 HB3 -0.28 0.13 0.12 -0.04 1.80 1.74 2omdA1 ARG 8 HG2 -0.34 -0.01 0.05 -0.04 1.67 1.32 2omdA1 ARG 8 HG3 -1.06 0.01 -0.00 -0.04 1.67 0.57 2omdA1 ARG 8 HD2 -0.50 0.08 -0.23 -0.04 3.22 2.53 2omdA1 ARG 8 HD3 -0.20 -0.05 0.02 -0.04 3.22 2.95 2omdA1 VAL 9 H 0.02 0.08 -0.02 -0.55 8.24 7.78 2omdA1 VAL 9 HA 0.19 0.36 1.00 -0.75 4.13 4.93 2omdA1 VAL 9 HB 0.04 -0.07 0.12 -0.04 2.12 2.17 2omdA1 VAL 9 HG13 0.07 0.03 -0.09 -0.04 0.97 0.93 2omdA1 VAL 9 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 2omdA1 TYR 10 H 0.10 0.58 0.29 -0.55 8.29 8.71 2omdA1 TYR 10 HA -0.06 0.13 0.81 -0.75 4.56 4.69 2omdA1 TYR 10 HB2 -0.49 0.07 -0.22 -0.04 3.06 2.38 2omdA1 TYR 10 HB3 -1.19 -0.05 -0.03 -0.04 2.98 1.66 2omdA1 TYR 10 HD2 0.13 -0.01 -0.12 -0.04 7.15 7.10 2omdA1 TYR 10 HE2 0.24 0.17 -0.22 -0.04 6.85 7.00 2omdA1 LEU 11 H -0.59 0.23 0.05 -0.55 8.37 7.52 2omdA1 LEU 11 HA -0.25 0.39 0.84 -0.75 4.35 4.57 2omdA1 LEU 11 HB2 -0.09 0.03 -0.15 -0.04 1.64 1.38 2omdA1 LEU 11 HB3 -0.15 -0.06 0.11 -0.04 1.64 1.50 2omdA1 LEU 11 HG -0.16 -0.03 -0.23 -0.04 1.64 1.17 2omdA1 LEU 11 HD13 -0.13 0.09 -0.10 -0.04 0.93 0.75 2omdA1 LEU 11 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 2omdA1 GLY 12 H -0.34 0.56 0.25 -0.55 8.43 8.36 2omdA1 GLY 12 HA2 -0.07 0.07 0.47 -0.51 4.01 3.97 2omdA1 GLY 12 HA3 -0.11 -0.01 0.38 -0.51 4.01 3.75 2omdA1 HIS 13 H 0.30 0.12 0.17 -0.55 8.41 8.46 2omdA1 HIS 13 HA 0.03 0.31 0.74 -0.75 4.63 4.97 2omdA1 HIS 13 HB2 0.03 -0.05 0.12 -0.04 3.26 3.32 2omdA1 HIS 13 HB3 0.02 0.04 0.18 -0.04 3.20 3.39 2omdA1 HIS 13 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 2omdA1 HIS 13 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 2omdA1 GLU 14 H 0.34 -0.10 -0.30 -0.55 8.60 7.99 2omdA1 GLU 14 HA 0.12 0.23 0.78 -0.75 4.29 4.67 2omdA1 GLU 14 HB2 0.07 -0.04 -0.03 -0.04 2.09 2.05 2omdA1 GLU 14 HB3 -0.06 0.03 0.15 -0.04 1.99 2.06 2omdA1 GLU 14 HG2 0.12 -0.12 -0.05 -0.04 2.34 2.24 2omdA1 GLU 14 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 2omdA1 TRP 15 H -0.04 0.32 0.10 -0.55 7.97 7.80 2omdA1 TRP 15 HA -0.05 0.02 0.47 -0.75 4.62 4.31 2omdA1 TRP 15 HB2 0.01 0.18 -0.51 -0.04 3.23 2.86 2omdA1 TRP 15 HB3 -0.05 0.01 -0.16 -0.04 3.23 2.99 2omdA1 TRP 15 HD1 -0.01 0.02 -0.21 -0.04 7.22 6.98 2omdA1 TRP 15 HE1 -0.02 -0.08 -0.05 -0.04 10.20 10.01 2omdA1 TRP 15 HE3 0.27 0.20 -0.02 -0.04 7.59 8.00 2omdA1 TRP 15 HZ2 -0.02 -0.05 -0.31 -0.04 7.44 7.01 2omdA1 TRP 15 HZ3 0.25 -0.04 -0.47 -0.04 7.13 6.83 2omdA1 TRP 15 HH2 0.08 0.04 -0.48 -0.04 7.19 6.80 2omdA1 PHE 16 H -0.59 0.04 0.05 -0.55 8.34 7.28 2omdA1 PHE 16 HA -0.21 0.25 0.77 -0.75 4.62 4.68 2omdA1 PHE 16 HB2 -0.36 -0.09 0.07 -0.04 3.15 2.73 2omdA1 PHE 16 HB3 -0.25 0.03 -0.04 -0.04 3.06 2.76 2omdA1 PHE 16 HD2 -0.40 -0.01 -0.08 -0.04 7.28 6.75 2omdA1 PHE 16 HE2 -0.62 0.01 -0.15 -0.04 7.38 6.58 2omdA1 PHE 16 HZ -0.18 -0.01 -0.12 -0.04 7.32 6.96 2omdA1 GLY 17 H -1.08 0.01 0.01 -0.55 8.43 6.83 2omdA1 GLY 17 HA2 -0.54 0.06 0.29 -0.51 4.01 3.32 2omdA1 GLY 17 HA3 -0.18 0.20 0.54 -0.51 4.01 4.06 2omdA1 ALA 18 H -0.05 0.21 0.09 -0.55 8.40 8.10 2omdA1 ALA 18 HA -0.23 0.08 0.33 -0.75 4.34 3.76 2omdA1 ALA 18 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 2omdA1 GLU 19 H -0.05 0.10 -0.14 -0.55 8.60 7.97 2omdA1 GLU 19 HA -0.06 0.10 0.36 -0.75 4.29 3.93 2omdA1 GLU 19 HB2 -0.02 0.01 0.05 -0.04 2.09 2.08 2omdA1 GLU 19 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.95 2omdA1 GLU 19 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 2omdA1 GLU 19 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 2omdA1 ARG 20 H -0.08 0.16 -0.27 -0.55 8.46 7.72 2omdA1 ARG 20 HA -0.04 0.08 0.38 -0.75 4.34 4.00 2omdA1 ARG 20 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 2omdA1 ARG 20 HB3 -0.05 0.10 -0.07 -0.04 1.80 1.73 2omdA1 ARG 20 HG2 0.00 -0.04 -0.22 -0.04 1.67 1.37 2omdA1 ARG 20 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 2omdA1 ARG 20 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2omdA1 ARG 20 HD3 0.11 0.02 0.03 -0.04 3.22 3.34 2omdA1 ILE 21 H -0.19 0.45 -0.25 -0.55 8.25 7.70 2omdA1 ILE 21 HA -0.23 0.04 0.32 -0.75 4.18 3.56 2omdA1 ILE 21 HB -0.40 -0.00 0.03 -0.04 1.89 1.48 2omdA1 ILE 21 HG12 -0.48 0.02 -0.11 -0.04 1.49 0.88 2omdA1 ILE 21 HG13 -0.33 0.10 -0.10 -0.04 1.21 0.83 2omdA1 ILE 21 HG23 -0.95 -0.00 -0.23 -0.04 0.93 -0.29 2omdA1 ILE 21 HD13 -0.74 -0.04 -0.20 -0.04 0.88 -0.14 2omdA1 LEU 22 H -0.17 0.61 -0.10 -0.55 8.37 8.16 2omdA1 LEU 22 HA -0.09 0.02 0.33 -0.75 4.35 3.85 2omdA1 LEU 22 HB2 -0.09 0.09 0.10 -0.04 1.64 1.69 2omdA1 LEU 22 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 2omdA1 LEU 22 HG -0.17 -0.00 0.03 -0.04 1.64 1.46 2omdA1 LEU 22 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.69 2omdA1 LEU 22 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 2omdA1 SER 23 H -0.07 0.37 -0.33 -0.55 8.46 7.88 2omdA1 SER 23 HA -0.03 0.02 0.45 -0.75 4.49 4.18 2omdA1 SER 23 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.89 2omdA1 SER 23 HB3 -0.04 0.05 0.16 -0.04 3.93 4.06 2omdA1 GLU 24 H -0.04 0.52 -0.10 -0.55 8.60 8.43 2omdA1 GLU 24 HA -0.02 0.09 0.59 -0.75 4.29 4.20 2omdA1 GLU 24 HB2 -0.02 0.08 0.10 -0.04 2.09 2.20 2omdA1 GLU 24 HB3 0.00 -0.10 -0.02 -0.04 1.99 1.83 2omdA1 GLU 24 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2omdA1 GLU 24 HG3 -0.02 0.03 0.02 -0.04 2.34 2.32 2omdA1 TYR 25 H 0.05 0.64 -0.04 -0.55 8.29 8.39 2omdA1 TYR 25 HA -0.00 -0.05 0.44 -0.75 4.56 4.20 2omdA1 TYR 25 HB2 -0.11 -0.06 0.03 -0.04 3.06 2.87 2omdA1 TYR 25 HB3 -0.12 0.07 0.02 -0.04 2.98 2.91 2omdA1 TYR 25 HD2 0.09 -0.01 -0.19 -0.04 7.15 6.99 2omdA1 TYR 25 HE2 0.05 -0.06 -0.14 -0.04 6.85 6.66 2omdA1 GLN 26 H -0.45 0.09 0.14 -0.55 8.47 7.70 2omdA1 GLN 26 HA -0.20 0.15 0.67 -0.75 4.36 4.23 2omdA1 GLN 26 HB2 -0.25 -0.08 0.11 -0.04 2.15 1.90 2omdA1 GLN 26 HB3 -0.16 0.01 -0.02 -0.04 2.02 1.81 2omdA1 GLN 26 HG2 -0.12 0.09 0.07 -0.04 2.40 2.39 2omdA1 GLN 26 HG3 -0.10 -0.07 0.02 -0.04 2.39 2.20 2omdA1 GLN 26 HE21 -0.05 0.00 -0.09 -0.04 6.97 6.80 2omdA1 GLN 26 HE22 -0.06 0.44 -0.11 -0.04 7.69 7.92 2omdA1 VAL 27 H -0.15 0.18 0.08 -0.55 8.24 7.81 2omdA1 VAL 27 HA -0.09 0.05 0.39 -0.75 4.13 3.73 2omdA1 VAL 27 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 2omdA1 VAL 27 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 2omdA1 VAL 27 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 2omdA1 PRO 28 HA -0.06 0.07 0.48 -0.51 4.44 4.42 2omdA1 PRO 28 HB2 0.01 -0.10 0.02 -0.04 2.28 2.16 2omdA1 PRO 28 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2omdA1 PRO 28 HG2 0.06 0.01 0.03 -0.04 2.03 2.09 2omdA1 PRO 28 HG3 -0.05 0.12 0.06 -0.04 2.03 2.11 2omdA1 PRO 28 HD2 0.09 0.00 0.15 -0.04 3.68 3.88 2omdA1 PRO 28 HD3 -0.10 0.30 0.27 -0.04 3.65 4.08 2omdA1 GLU 29 H -0.03 0.13 0.16 -0.55 8.60 8.32 2omdA1 GLU 29 HA -0.02 0.16 0.34 -0.75 4.29 4.01 2omdA1 GLU 29 HB2 -0.02 -0.05 0.09 -0.04 2.09 2.08 2omdA1 GLU 29 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 2omdA1 GLU 29 HG2 -0.03 0.07 0.07 -0.04 2.34 2.41 2omdA1 GLU 29 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.35 2omdA1 ASP 30 H -0.01 -0.00 -0.44 -0.55 8.40 7.40 2omdA1 ASP 30 HA -0.02 0.19 0.71 -0.75 4.63 4.77 2omdA1 ASP 30 HB2 0.00 -0.01 0.13 -0.04 2.71 2.80 2omdA1 ASP 30 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 2omdA1 CYS 31 H -0.02 0.62 -0.31 -0.55 8.50 8.24 2omdA1 CYS 31 HA -0.04 0.07 0.78 -0.75 4.58 4.64 2omdA1 CYS 31 HB2 0.02 0.13 0.05 -0.04 2.97 3.13 2omdA1 CYS 31 HB3 0.02 0.00 -0.06 -0.04 2.97 2.90 2omdA1 GLY 32 H -0.09 0.38 0.38 -0.55 8.43 8.56 2omdA1 GLY 32 HA2 -0.04 0.20 0.90 -0.51 4.01 4.56 2omdA1 GLY 32 HA3 -0.09 -0.00 0.38 -0.51 4.01 3.79 2omdA1 ALA 33 H -0.03 0.38 0.12 -0.55 8.40 8.32 2omdA1 ALA 33 HA -0.03 0.16 0.75 -0.75 4.34 4.47 2omdA1 ALA 33 HB3 -0.02 -0.01 -0.34 -0.04 1.41 1.00 2omdA1 GLN 34 H -0.08 0.30 0.15 -0.55 8.47 8.30 2omdA1 GLN 34 HA -0.08 0.34 0.94 -0.75 4.36 4.80 2omdA1 GLN 34 HB2 -0.06 -0.02 0.05 -0.04 2.15 2.08 2omdA1 GLN 34 HB3 -0.09 -0.00 -0.06 -0.04 2.02 1.83 2omdA1 GLN 34 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2omdA1 GLN 34 HG3 0.00 -0.04 -0.35 -0.04 2.39 1.96 2omdA1 GLN 34 HE21 0.11 0.11 -0.11 -0.04 6.97 7.05 2omdA1 GLN 34 HE22 0.05 -0.03 -0.15 -0.04 7.69 7.52 2omdA1 VAL 35 H -0.16 0.59 0.25 -0.55 8.24 8.38 2omdA1 VAL 35 HA -0.28 0.16 0.93 -0.75 4.13 4.19 2omdA1 VAL 35 HB -0.28 0.02 0.05 -0.04 2.12 1.87 2omdA1 VAL 35 HG13 -0.35 0.00 -0.11 -0.04 0.97 0.47 2omdA1 VAL 35 HG23 -0.85 -0.02 -0.30 -0.04 0.95 -0.26 2omdA1 LEU 36 H -0.12 0.21 0.14 -0.55 8.37 8.06 2omdA1 LEU 36 HA -0.09 0.34 1.19 -0.75 4.35 5.04 2omdA1 LEU 36 HB2 -0.13 -0.01 -0.04 -0.04 1.64 1.42 2omdA1 LEU 36 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.58 2omdA1 LEU 36 HG -0.12 0.03 -0.40 -0.04 1.64 1.10 2omdA1 LEU 36 HD13 -0.18 0.02 -0.12 -0.04 0.93 0.62 2omdA1 LEU 36 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.64 2omdA1 PHE 37 H -0.00 0.74 0.42 -0.55 8.34 8.95 2omdA1 PHE 37 HA -0.07 0.18 0.98 -0.75 4.62 4.96 2omdA1 PHE 37 HB2 -0.08 0.01 -0.04 -0.04 3.15 3.00 2omdA1 PHE 37 HB3 -0.18 -0.01 0.13 -0.04 3.06 2.95 2omdA1 PHE 37 HD2 -0.21 -0.02 -0.13 -0.04 7.28 6.89 2omdA1 PHE 37 HE2 0.12 -0.01 -0.10 -0.04 7.38 7.35 2omdA1 PHE 37 HZ 0.10 -0.03 -0.07 -0.04 7.32 7.28 2omdA1 LEU 38 H -0.77 0.26 0.13 -0.55 8.37 7.44 2omdA1 LEU 38 HA -0.36 0.32 1.08 -0.75 4.35 4.64 2omdA1 LEU 38 HB2 -0.25 -0.01 0.11 -0.04 1.64 1.45 2omdA1 LEU 38 HB3 -0.17 0.03 -0.00 -0.04 1.64 1.45 2omdA1 LEU 38 HG -0.16 -0.04 -0.31 -0.04 1.64 1.09 2omdA1 LEU 38 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 2omdA1 LEU 38 HD23 -0.05 0.03 0.03 -0.04 0.89 0.86 2omdA1 GLY 39 H -0.25 0.73 0.30 -0.55 8.43 8.66 2omdA1 GLY 39 HA2 -0.17 0.12 0.79 -0.51 4.01 4.24 2omdA1 GLY 39 HA3 0.20 0.03 0.32 -0.51 4.01 4.05 2omdA1 ILE 40 H -0.01 0.22 0.11 -0.55 8.25 8.02 2omdA1 ILE 40 HA -0.04 0.24 0.93 -0.75 4.18 4.56 2omdA1 ILE 40 HB -0.03 -0.03 -0.05 -0.04 1.89 1.74 2omdA1 ILE 40 HG12 -0.07 0.05 -0.41 -0.04 1.49 1.02 2omdA1 ILE 40 HG13 -0.12 -0.19 -0.92 -0.04 1.21 -0.05 2omdA1 ILE 40 HG23 -0.03 0.08 -0.41 -0.04 0.93 0.53 2omdA1 ILE 40 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.66 2omdA1 PRO 41 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 2omdA1 PRO 41 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 2omdA1 PRO 41 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 2omdA1 PRO 41 HG2 0.05 0.14 -0.05 -0.04 2.03 2.13 2omdA1 PRO 41 HG3 0.18 -0.02 -0.01 -0.04 2.03 2.14 2omdA1 PRO 41 HD2 -0.03 0.39 0.22 -0.04 3.68 4.22 2omdA1 PRO 41 HD3 -0.01 0.03 0.22 -0.04 3.65 3.85 2omdA1 ARG 42 H 0.01 0.11 0.21 -0.55 8.46 8.24 2omdA1 ARG 42 HA 0.00 0.21 0.87 -0.75 4.34 4.67 2omdA1 ARG 42 HB2 0.02 -0.03 0.07 -0.04 1.90 1.93 2omdA1 ARG 42 HB3 0.02 -0.11 0.05 -0.04 1.80 1.71 2omdA1 ARG 42 HG2 0.02 0.06 -0.05 -0.04 1.67 1.65 2omdA1 ARG 42 HG3 0.04 0.11 0.03 -0.04 1.67 1.81 2omdA1 ARG 42 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 2omdA1 ARG 42 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 2omdA1 ASN 43 H 0.00 0.21 -0.04 -0.55 8.53 8.16 2omdA1 ASN 43 HA 0.01 0.12 0.73 -0.75 4.76 4.86 2omdA1 ASN 43 HB2 -0.01 0.13 -0.08 -0.04 2.88 2.89 2omdA1 ASN 43 HB3 0.00 0.00 0.12 -0.04 2.79 2.88 2omdA1 ASN 43 HD21 0.02 0.30 -0.11 -0.04 7.03 7.20 2omdA1 ASN 43 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2omdA1 ALA 44 H 0.02 0.13 -0.14 -0.55 8.40 7.85 2omdA1 ALA 44 HA 0.02 0.22 0.56 -0.75 4.34 4.38 2omdA1 ALA 44 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2omdA1 PRO 45 HA 0.02 0.12 0.32 -0.51 4.44 4.38 2omdA1 PRO 45 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 2omdA1 PRO 45 HB3 0.01 0.08 0.07 -0.04 2.02 2.15 2omdA1 PRO 45 HG2 0.01 0.06 0.09 -0.04 2.03 2.16 2omdA1 PRO 45 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2omdA1 PRO 45 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2omdA1 PRO 45 HD3 0.01 0.19 0.27 -0.04 3.65 4.09 2omdA1 GLU 46 H 0.02 0.08 -0.34 -0.55 8.60 7.81 2omdA1 GLU 46 HA 0.02 0.13 0.40 -0.75 4.29 4.07 2omdA1 GLU 46 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 2omdA1 GLU 46 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2omdA1 GLU 46 HG2 0.02 -0.17 -0.11 -0.04 2.34 2.05 2omdA1 GLU 46 HG3 0.02 0.06 -0.16 -0.04 2.34 2.22 2omdA1 ASP 47 H 0.03 0.46 -0.37 -0.55 8.40 7.97 2omdA1 ASP 47 HA 0.04 0.25 0.85 -0.75 4.63 5.01 2omdA1 ASP 47 HB2 0.04 0.00 0.05 -0.04 2.71 2.77 2omdA1 ASP 47 HB3 0.07 -0.00 0.16 -0.04 2.70 2.89 2omdA1 GLY 48 H 0.03 0.45 -0.32 -0.55 8.43 8.05 2omdA1 GLY 48 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 2omdA1 GLY 48 HA3 0.04 0.15 0.76 -0.51 4.01 4.45 2omdA1 GLY 49 H 0.05 0.13 -0.41 -0.55 8.43 7.65 2omdA1 GLY 49 HA2 0.03 0.08 0.08 -0.51 4.01 3.70 2omdA1 GLY 49 HA3 0.03 0.09 0.31 -0.51 4.01 3.92 2omdA1 ASN 50 H 0.10 0.06 -0.40 -0.55 8.53 7.75 2omdA1 ASN 50 HA 0.07 0.31 0.83 -0.75 4.76 5.22 2omdA1 ASN 50 HB2 0.05 0.12 -0.12 -0.04 2.88 2.90 2omdA1 ASN 50 HB3 0.18 -0.03 -0.01 -0.04 2.79 2.88 2omdA1 ASN 50 HD21 0.05 0.02 0.08 -0.04 7.03 7.14 2omdA1 ASN 50 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 2omdA1 ILE 51 H 0.07 0.03 -0.17 -0.55 8.25 7.62 2omdA1 ILE 51 HA -0.07 0.10 0.67 -0.75 4.18 4.14 2omdA1 ILE 51 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 2omdA1 ILE 51 HG12 -0.13 0.02 -0.06 -0.04 1.49 1.28 2omdA1 ILE 51 HG13 0.10 -0.14 -0.03 -0.04 1.21 1.11 2omdA1 ILE 51 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.60 2omdA1 ILE 51 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 2omdA1 GLU 52 H -0.09 0.58 0.39 -0.55 8.60 8.94 2omdA1 GLU 52 HA -0.02 0.17 0.75 -0.75 4.29 4.43 2omdA1 GLU 52 HB2 -0.00 -0.08 -0.13 -0.04 2.09 1.83 2omdA1 GLU 52 HB3 -0.04 0.10 -0.08 -0.04 1.99 1.93 2omdA1 GLU 52 HG2 -0.03 -0.03 -0.17 -0.04 2.34 2.07 2omdA1 GLU 52 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 2omdA1 ALA 53 H -0.14 0.38 0.29 -0.55 8.40 8.38 2omdA1 ALA 53 HA -0.08 0.09 0.48 -0.75 4.34 4.07 2omdA1 ALA 53 HB3 -0.07 0.04 -0.12 -0.04 1.41 1.21 2omdA1 LEU 54 H -0.12 0.71 0.34 -0.55 8.37 8.76 2omdA1 LEU 54 HA -0.25 0.21 1.07 -0.75 4.35 4.63 2omdA1 LEU 54 HB2 -0.29 0.06 0.07 -0.04 1.64 1.44 2omdA1 LEU 54 HB3 -0.60 -0.02 -0.01 -0.04 1.64 0.97 2omdA1 LEU 54 HG -0.13 -0.03 -0.20 -0.04 1.64 1.23 2omdA1 LEU 54 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2omdA1 LEU 54 HD23 -0.20 0.01 -0.07 -0.04 0.89 0.59 2omdA1 GLU 55 H -0.28 0.66 0.35 -0.55 8.60 8.78 2omdA1 GLU 55 HA -0.13 0.24 0.73 -0.75 4.29 4.38 2omdA1 GLU 55 HB2 -0.11 -0.01 -0.10 -0.04 2.09 1.83 2omdA1 GLU 55 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.86 2omdA1 GLU 55 HG2 -0.05 -0.03 -0.19 -0.04 2.34 2.02 2omdA1 GLU 55 HG3 -0.04 -0.02 -0.09 -0.04 2.34 2.15 2omdA1 TYR 56 H -0.02 0.63 0.18 -0.55 8.29 8.54 2omdA1 TYR 56 HA -0.26 0.27 1.07 -0.75 4.56 4.89 2omdA1 TYR 56 HB2 -0.18 -0.00 0.09 -0.04 3.06 2.93 2omdA1 TYR 56 HB3 -0.27 0.06 0.01 -0.04 2.98 2.74 2omdA1 TYR 56 HD2 -0.13 0.09 -0.23 -0.04 7.15 6.84 2omdA1 TYR 56 HE2 -0.03 -0.00 -0.12 -0.04 6.85 6.66 2omdA1 GLU 57 H -0.68 0.73 0.42 -0.55 8.60 8.53 2omdA1 GLU 57 HA -0.41 0.10 0.90 -0.75 4.29 4.12 2omdA1 GLU 57 HB2 -1.13 0.04 0.02 -0.04 2.09 0.99 2omdA1 GLU 57 HB3 -0.55 -0.02 0.12 -0.04 1.99 1.49 2omdA1 GLU 57 HG2 -0.19 -0.01 -0.39 -0.04 2.34 1.70 2omdA1 GLU 57 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2omdA1 ALA 58 H -0.57 0.27 0.25 -0.55 8.40 7.81 2omdA1 ALA 58 HA -1.27 0.13 0.50 -0.75 4.34 2.95 2omdA1 ALA 58 HB3 -0.33 0.05 -0.06 -0.04 1.41 1.03 2omdA1 TYR 59 H 0.05 0.53 0.16 -0.55 8.29 8.48 2omdA1 TYR 59 HA 0.11 0.14 0.75 -0.75 4.56 4.81 2omdA1 TYR 59 HB2 0.12 0.02 0.29 -0.04 3.06 3.45 2omdA1 TYR 59 HB3 0.09 -0.08 0.17 -0.04 2.98 3.12 2omdA1 TYR 59 HD2 0.18 0.03 0.05 -0.04 7.15 7.37 2omdA1 TYR 59 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 2omdA1 PRO 60 HA -0.02 0.08 0.31 -0.51 4.44 4.31 2omdA1 PRO 60 HB2 0.04 -0.06 0.11 -0.04 2.28 2.33 2omdA1 PRO 60 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 2omdA1 PRO 60 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 2omdA1 PRO 60 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 2omdA1 PRO 60 HD2 0.12 0.04 0.18 -0.04 3.68 3.97 2omdA1 PRO 60 HD3 0.10 0.64 0.20 -0.04 3.65 4.55 2omdA1 GLU 61 H 0.05 0.14 -0.04 -0.55 8.60 8.21 2omdA1 GLU 61 HA 0.03 0.10 0.45 -0.75 4.29 4.10 2omdA1 GLU 61 HB2 0.04 -0.03 0.13 -0.04 2.09 2.18 2omdA1 GLU 61 HB3 0.03 0.06 -0.05 -0.04 1.99 1.99 2omdA1 GLU 61 HG2 0.02 0.02 0.05 -0.04 2.34 2.40 2omdA1 GLU 61 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 2omdA1 MET 62 H 0.08 0.08 -0.12 -0.55 8.47 7.96 2omdA1 MET 62 HA 0.04 0.04 0.41 -0.75 4.52 4.27 2omdA1 MET 62 HB2 0.18 0.09 0.17 -0.04 2.15 2.55 2omdA1 MET 62 HB3 0.10 0.06 0.07 -0.04 2.03 2.21 2omdA1 MET 62 HG2 0.02 0.02 0.06 -0.04 2.63 2.68 2omdA1 MET 62 HG3 0.03 -0.10 0.08 -0.04 2.56 2.53 2omdA1 MET 62 HE3 0.03 0.02 0.03 -0.04 2.10 2.14 2omdA1 ALA 63 H 0.08 0.64 -0.10 -0.55 8.40 8.47 2omdA1 ALA 63 HA 0.04 0.05 0.46 -0.75 4.34 4.13 2omdA1 ALA 63 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2omdA1 ILE 64 H 0.01 0.61 -0.01 -0.55 8.25 8.32 2omdA1 ILE 64 HA 0.01 0.03 0.37 -0.75 4.18 3.84 2omdA1 ILE 64 HB -0.01 0.06 0.12 -0.04 1.89 2.01 2omdA1 ILE 64 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.38 2omdA1 ILE 64 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.11 2omdA1 ILE 64 HG23 0.01 0.03 0.03 -0.04 0.93 0.97 2omdA1 ILE 64 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.82 2omdA1 LYS 65 H 0.03 0.51 -0.23 -0.55 8.42 8.18 2omdA1 LYS 65 HA 0.03 0.01 0.44 -0.75 4.32 4.04 2omdA1 LYS 65 HB2 0.03 0.13 0.17 -0.04 1.87 2.16 2omdA1 LYS 65 HB3 0.02 -0.04 0.00 -0.04 1.79 1.74 2omdA1 LYS 65 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2omdA1 LYS 65 HG3 0.02 0.13 0.08 -0.04 1.46 1.65 2omdA1 LYS 65 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 2omdA1 LYS 65 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2omdA1 LYS 65 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2omdA1 LYS 65 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2omdA1 GLU 66 H 0.03 0.53 -0.11 -0.55 8.60 8.51 2omdA1 GLU 66 HA 0.04 0.00 0.47 -0.75 4.29 4.05 2omdA1 GLU 66 HB2 0.04 0.07 0.15 -0.04 2.09 2.31 2omdA1 GLU 66 HB3 0.03 0.08 0.10 -0.04 1.99 2.16 2omdA1 GLU 66 HG2 0.03 0.21 -0.21 -0.04 2.34 2.32 2omdA1 GLU 66 HG3 0.03 -0.08 -0.16 -0.04 2.34 2.09 2omdA1 MET 67 H 0.04 0.59 -0.17 -0.55 8.47 8.39 2omdA1 MET 67 HA 0.07 0.02 0.43 -0.75 4.52 4.29 2omdA1 MET 67 HB2 0.05 0.08 0.17 -0.04 2.15 2.41 2omdA1 MET 67 HB3 0.10 -0.03 -0.00 -0.04 2.03 2.05 2omdA1 MET 67 HG2 0.10 -0.04 -0.04 -0.04 2.63 2.61 2omdA1 MET 67 HG3 0.03 0.09 -0.00 -0.04 2.56 2.63 2omdA1 MET 67 HE3 0.19 0.05 -0.14 -0.04 2.10 2.15 2omdA1 GLU 68 H 0.04 0.61 -0.12 -0.55 8.60 8.59 2omdA1 GLU 68 HA 0.04 -0.00 0.41 -0.75 4.29 3.98 2omdA1 GLU 68 HB2 0.03 -0.00 0.13 -0.04 2.09 2.20 2omdA1 GLU 68 HB3 0.03 0.14 0.18 -0.04 1.99 2.30 2omdA1 GLU 68 HG2 0.02 -0.01 0.01 -0.04 2.34 2.31 2omdA1 GLU 68 HG3 0.02 0.00 -0.18 -0.04 2.34 2.14 2omdA1 LYS 69 H 0.04 0.43 -0.33 -0.55 8.42 8.01 2omdA1 LYS 69 HA 0.04 -0.00 0.45 -0.75 4.32 4.05 2omdA1 LYS 69 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 2omdA1 LYS 69 HB3 0.05 0.17 0.17 -0.04 1.79 2.13 2omdA1 LYS 69 HG2 0.06 -0.03 -0.15 -0.04 1.46 1.29 2omdA1 LYS 69 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 2omdA1 LYS 69 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 2omdA1 LYS 69 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 2omdA1 LYS 69 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2omdA1 LYS 69 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2omdA1 ILE 70 H 0.07 0.59 -0.15 -0.55 8.25 8.21 2omdA1 ILE 70 HA 0.14 -0.01 0.42 -0.75 4.18 3.97 2omdA1 ILE 70 HB 0.08 0.16 0.17 -0.04 1.89 2.26 2omdA1 ILE 70 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.35 2omdA1 ILE 70 HG13 0.05 0.12 0.03 -0.04 1.21 1.37 2omdA1 ILE 70 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 2omdA1 ILE 70 HD13 0.02 -0.02 -0.25 -0.04 0.88 0.59 2omdA1 ARG 71 H 0.08 0.57 -0.17 -0.55 8.46 8.38 2omdA1 ARG 71 HA 0.09 -0.02 0.36 -0.75 4.34 4.02 2omdA1 ARG 71 HB2 0.05 0.02 0.02 -0.04 1.90 1.94 2omdA1 ARG 71 HB3 0.04 0.12 0.15 -0.04 1.80 2.07 2omdA1 ARG 71 HG2 -0.00 -0.01 -0.29 -0.04 1.67 1.32 2omdA1 ARG 71 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 2omdA1 ARG 71 HD2 -0.06 0.10 -0.04 -0.04 3.22 3.18 2omdA1 ARG 71 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 2omdA1 GLN 72 H 0.05 0.56 -0.20 -0.55 8.47 8.34 2omdA1 GLN 72 HA 0.03 -0.00 0.42 -0.75 4.36 4.05 2omdA1 GLN 72 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 2omdA1 GLN 72 HB3 0.04 0.16 0.20 -0.04 2.02 2.38 2omdA1 GLN 72 HG2 0.02 -0.02 -0.18 -0.04 2.40 2.19 2omdA1 GLN 72 HG3 0.01 -0.04 0.04 -0.04 2.39 2.37 2omdA1 GLN 72 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2omdA1 GLN 72 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2omdA1 GLU 73 H 0.10 0.58 -0.14 -0.55 8.60 8.59 2omdA1 GLU 73 HA 0.03 -0.01 0.40 -0.75 4.29 3.96 2omdA1 GLU 73 HB2 0.26 0.13 0.16 -0.04 2.09 2.61 2omdA1 GLU 73 HB3 0.19 -0.06 -0.03 -0.04 1.99 2.05 2omdA1 GLU 73 HG2 0.08 -0.06 0.02 -0.04 2.34 2.34 2omdA1 GLU 73 HG3 0.09 0.12 0.06 -0.04 2.34 2.57 2omdA1 THR 74 H 0.19 0.65 -0.17 -0.55 8.28 8.40 2omdA1 THR 74 HA 0.20 -0.02 0.37 -0.75 4.39 4.19 2omdA1 THR 74 HB 0.14 0.10 0.10 -0.04 4.32 4.62 2omdA1 THR 74 HG23 0.12 -0.03 -0.07 -0.04 1.22 1.20 2omdA1 ILE 75 H 0.07 0.59 -0.14 -0.55 8.25 8.23 2omdA1 ILE 75 HA 0.07 -0.08 0.35 -0.75 4.18 3.76 2omdA1 ILE 75 HB 0.02 0.09 0.15 -0.04 1.89 2.11 2omdA1 ILE 75 HG12 0.01 -0.06 -0.24 -0.04 1.49 1.17 2omdA1 ILE 75 HG13 0.03 0.06 -0.01 -0.04 1.21 1.25 2omdA1 ILE 75 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 2omdA1 ILE 75 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2omdA1 GLU 76 H 0.01 0.58 -0.07 -0.55 8.60 8.58 2omdA1 GLU 76 HA -0.02 0.02 0.40 -0.75 4.29 3.94 2omdA1 GLU 76 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2omdA1 GLU 76 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.89 2omdA1 GLU 76 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.27 2omdA1 GLU 76 HG3 0.00 0.31 0.15 -0.04 2.34 2.76 2omdA1 LYS 77 H -0.12 0.77 -0.05 -0.55 8.42 8.47 2omdA1 LYS 77 HA -0.29 0.01 0.43 -0.75 4.32 3.72 2omdA1 LYS 77 HB2 -0.41 0.44 0.18 -0.04 1.87 2.04 2omdA1 LYS 77 HB3 -1.35 -0.06 -0.07 -0.04 1.79 0.26 2omdA1 LYS 77 HG2 -0.59 -0.06 -0.01 -0.04 1.46 0.76 2omdA1 LYS 77 HG3 -0.31 -0.03 0.05 -0.04 1.46 1.12 2omdA1 LYS 77 HD2 -0.15 0.02 0.03 -0.04 1.69 1.54 2omdA1 LYS 77 HD3 -0.43 -0.02 -0.08 -0.04 1.68 1.10 2omdA1 LYS 77 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2omdA1 LYS 77 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2omdA1 PHE 78 H 0.02 0.51 -0.08 -0.55 8.34 8.24 2omdA1 PHE 78 HA -0.04 0.17 0.90 -0.75 4.62 4.90 2omdA1 PHE 78 HB2 -0.04 0.07 0.06 -0.04 3.15 3.20 2omdA1 PHE 78 HB3 -0.02 -0.09 0.11 -0.04 3.06 3.03 2omdA1 PHE 78 HD2 -0.10 0.11 0.06 -0.04 7.28 7.31 2omdA1 PHE 78 HE2 -0.57 -0.03 -0.07 -0.04 7.38 6.68 2omdA1 PHE 78 HZ -0.15 -0.02 -0.08 -0.04 7.32 7.03 2omdA1 GLY 79 H 0.03 0.44 -0.13 -0.55 8.43 8.22 2omdA1 GLY 79 HA2 0.03 0.13 0.36 -0.51 4.01 4.01 2omdA1 GLY 79 HA3 0.04 -0.04 0.41 -0.51 4.01 3.91 2omdA1 VAL 80 H 0.09 0.10 -0.10 -0.55 8.24 7.78 2omdA1 VAL 80 HA 0.05 -0.05 0.64 -0.75 4.13 4.03 2omdA1 VAL 80 HB 0.02 0.18 0.07 -0.04 2.12 2.35 2omdA1 VAL 80 HG13 0.05 -0.04 -0.21 -0.04 0.97 0.73 2omdA1 VAL 80 HG23 0.06 0.01 -0.19 -0.04 0.95 0.78 2omdA1 LYS 81 H 0.03 0.41 0.44 -0.55 8.42 8.75 2omdA1 LYS 81 HA 0.03 0.15 0.63 -0.75 4.32 4.37 2omdA1 LYS 81 HB2 0.04 -0.05 0.03 -0.04 1.87 1.85 2omdA1 LYS 81 HB3 0.06 0.03 0.04 -0.04 1.79 1.88 2omdA1 LYS 81 HG2 0.09 -0.03 -0.06 -0.04 1.46 1.42 2omdA1 LYS 81 HG3 0.09 0.03 -0.27 -0.04 1.46 1.26 2omdA1 LYS 81 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2omdA1 LYS 81 HD3 0.03 0.05 0.08 -0.04 1.68 1.80 2omdA1 LYS 81 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2omdA1 LYS 81 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.87 2omdA1 GLU 82 H 0.02 0.34 0.25 -0.55 8.60 8.66 2omdA1 GLU 82 HA -0.05 0.15 0.62 -0.75 4.29 4.26 2omdA1 GLU 82 HB2 0.06 0.11 -0.22 -0.04 2.09 1.99 2omdA1 GLU 82 HB3 -0.01 -0.06 -0.07 -0.04 1.99 1.80 2omdA1 GLU 82 HG2 -0.18 0.00 -0.09 -0.04 2.34 2.03 2omdA1 GLU 82 HG3 -0.39 0.01 -0.20 -0.04 2.34 1.72 2omdA1 VAL 83 H -0.17 0.28 0.15 -0.55 8.24 7.95 2omdA1 VAL 83 HA -0.01 0.34 0.99 -0.75 4.13 4.70 2omdA1 VAL 83 HB -0.01 -0.01 0.05 -0.04 2.12 2.10 2omdA1 VAL 83 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 2omdA1 VAL 83 HG23 0.02 -0.04 -0.25 -0.04 0.95 0.64 2omdA1 PHE 84 H 0.14 0.56 0.37 -0.55 8.34 8.86 2omdA1 PHE 84 HA -0.05 0.34 1.03 -0.75 4.62 5.19 2omdA1 PHE 84 HB2 -0.26 -0.17 0.15 -0.04 3.15 2.83 2omdA1 PHE 84 HB3 -0.39 0.03 -0.03 -0.04 3.06 2.62 2omdA1 PHE 84 HD2 -0.27 0.08 -0.11 -0.04 7.28 6.94 2omdA1 PHE 84 HE2 -0.51 0.04 -0.22 -0.04 7.38 6.64 2omdA1 PHE 84 HZ -0.10 0.00 -0.11 -0.04 7.32 7.07 2omdA1 ILE 85 H 0.24 0.74 0.32 -0.55 8.25 8.99 2omdA1 ILE 85 HA 0.16 0.26 1.00 -0.75 4.18 4.84 2omdA1 ILE 85 HB 0.18 -0.06 0.15 -0.04 1.89 2.12 2omdA1 ILE 85 HG12 0.12 0.05 -0.05 -0.04 1.49 1.57 2omdA1 ILE 85 HG13 0.10 -0.08 -0.56 -0.04 1.21 0.62 2omdA1 ILE 85 HG23 0.34 -0.00 -0.07 -0.04 0.93 1.15 2omdA1 ILE 85 HD13 0.13 0.01 -0.08 -0.04 0.88 0.90 2omdA1 HIS 86 H 0.29 0.69 0.34 -0.55 8.41 9.18 2omdA1 HIS 86 HA 0.30 0.30 1.15 -0.75 4.63 5.62 2omdA1 HIS 86 HB2 -0.02 -0.08 0.03 -0.04 3.26 3.15 2omdA1 HIS 86 HB3 0.20 0.01 -0.07 -0.04 3.20 3.30 2omdA1 HIS 86 HD2 0.16 0.04 -0.76 -0.04 6.97 6.36 2omdA1 HIS 86 HE1 -0.40 -0.01 -0.14 -0.04 7.75 7.15 2omdA1 HIS 87 H 0.44 0.56 0.32 -0.55 8.41 9.19 2omdA1 HIS 87 HA 0.38 0.22 0.92 -0.75 4.63 5.40 2omdA1 HIS 87 HB2 0.16 -0.06 -0.17 -0.04 3.26 3.15 2omdA1 HIS 87 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.09 2omdA1 HIS 87 HD2 -0.71 -0.06 -0.03 -0.04 6.97 6.12 2omdA1 HIS 87 HE1 -1.79 -0.08 -0.08 -0.04 7.75 5.75 2omdA1 ARG 88 H -0.40 0.60 0.31 -0.55 8.46 8.42 2omdA1 ARG 88 HA 0.04 0.21 0.78 -0.75 4.34 4.61 2omdA1 ARG 88 HB2 -0.44 -0.07 0.06 -0.04 1.90 1.42 2omdA1 ARG 88 HB3 -0.27 0.13 0.06 -0.04 1.80 1.68 2omdA1 ARG 88 HG2 -0.97 -0.02 -0.02 -0.04 1.67 0.62 2omdA1 ARG 88 HG3 -1.67 -0.06 0.05 -0.04 1.67 -0.05 2omdA1 ARG 88 HD2 -1.81 -0.06 -0.02 -0.04 3.22 1.30 2omdA1 ARG 88 HD3 -0.72 0.01 0.01 -0.04 3.22 2.48 2omdA1 LEU 89 H -0.20 0.49 0.29 -0.55 8.37 8.40 2omdA1 LEU 89 HA -0.20 0.14 0.72 -0.75 4.35 4.26 2omdA1 LEU 89 HB2 -0.73 -0.13 -0.27 -0.04 1.64 0.47 2omdA1 LEU 89 HB3 -0.59 -0.00 0.00 -0.04 1.64 1.01 2omdA1 LEU 89 HG -0.22 0.02 -0.39 -0.04 1.64 1.02 2omdA1 LEU 89 HD13 -0.15 -0.04 -0.17 -0.04 0.93 0.53 2omdA1 LEU 89 HD23 -0.28 0.03 -0.25 -0.04 0.89 0.35 2omdA1 GLY 90 H -0.17 0.66 0.33 -0.55 8.43 8.70 2omdA1 GLY 90 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2omdA1 GLY 90 HA3 0.02 0.13 0.73 -0.51 4.01 4.38 2omdA1 LEU 91 H 0.01 0.07 0.20 -0.55 8.37 8.12 2omdA1 LEU 91 HA -0.05 0.20 0.65 -0.75 4.35 4.40 2omdA1 LEU 91 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.73 2omdA1 LEU 91 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.51 2omdA1 LEU 91 HG -0.02 -0.07 0.03 -0.04 1.64 1.55 2omdA1 LEU 91 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 2omdA1 LEU 91 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.67 2omdA1 VAL 92 H -0.05 0.57 0.34 -0.55 8.24 8.54 2omdA1 VAL 92 HA -0.08 0.13 0.82 -0.75 4.13 4.24 2omdA1 VAL 92 HB 0.10 -0.10 0.10 -0.04 2.12 2.17 2omdA1 VAL 92 HG13 -0.11 0.03 -0.16 -0.04 0.97 0.68 2omdA1 VAL 92 HG23 -0.04 0.03 -0.30 -0.04 0.95 0.60 2omdA1 LYS 93 H -0.06 0.13 0.09 -0.55 8.42 8.03 2omdA1 LYS 93 HA -0.05 0.10 0.62 -0.75 4.32 4.24 2omdA1 LYS 93 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.81 2omdA1 LYS 93 HB3 -0.03 0.18 0.02 -0.04 1.79 1.92 2omdA1 LYS 93 HG2 -0.03 0.06 0.07 -0.04 1.46 1.52 2omdA1 LYS 93 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.35 2omdA1 LYS 93 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 2omdA1 LYS 93 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2omdA1 LYS 93 HE2 -0.02 0.12 0.01 -0.04 2.99 3.06 2omdA1 LYS 93 HE3 -0.02 0.01 0.04 -0.04 2.99 2.99 2omdA1 ILE 94 H -0.04 0.34 0.17 -0.55 8.25 8.17 2omdA1 ILE 94 HA -0.03 0.07 0.30 -0.75 4.18 3.77 2omdA1 ILE 94 HB -0.02 0.00 0.05 -0.04 1.89 1.88 2omdA1 ILE 94 HG12 -0.04 0.08 -0.48 -0.04 1.49 1.00 2omdA1 ILE 94 HG13 -0.03 0.21 -0.21 -0.04 1.21 1.13 2omdA1 ILE 94 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.70 2omdA1 ILE 94 HD13 -0.05 -0.06 -0.51 -0.04 0.88 0.22 2omdA1 GLY 95 H -0.02 0.43 0.15 -0.55 8.43 8.44 2omdA1 GLY 95 HA2 -0.02 -0.05 0.29 -0.51 4.01 3.73 2omdA1 GLY 95 HA3 -0.02 0.13 0.61 -0.51 4.01 4.21 2omdA1 GLU 96 H -0.05 0.53 -0.33 -0.55 8.60 8.20 2omdA1 GLU 96 HA -0.05 0.13 0.79 -0.75 4.29 4.41 2omdA1 GLU 96 HB2 -0.11 0.03 0.03 -0.04 2.09 1.99 2omdA1 GLU 96 HB3 -0.12 0.02 -0.00 -0.04 1.99 1.85 2omdA1 GLU 96 HG2 -0.04 0.01 -0.14 -0.04 2.34 2.13 2omdA1 GLU 96 HG3 -0.05 0.05 -0.19 -0.04 2.34 2.11 2omdA1 PRO 97 HA -0.10 0.14 0.46 -0.51 4.44 4.43 2omdA1 PRO 97 HB2 0.17 -0.06 0.01 -0.04 2.28 2.37 2omdA1 PRO 97 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 2omdA1 PRO 97 HG2 0.06 -0.06 0.05 -0.04 2.03 2.05 2omdA1 PRO 97 HG3 -0.03 0.07 -0.03 -0.04 2.03 2.00 2omdA1 PRO 97 HD2 0.01 0.05 0.18 -0.04 3.68 3.87 2omdA1 PRO 97 HD3 -0.02 0.26 0.25 -0.04 3.65 4.10 2omdA1 SER 98 H -0.17 0.57 0.46 -0.55 8.46 8.77 2omdA1 SER 98 HA -0.72 0.18 0.89 -0.75 4.49 4.08 2omdA1 SER 98 HB2 -0.71 0.00 0.08 -0.04 3.95 3.28 2omdA1 SER 98 HB3 -0.14 0.07 -0.00 -0.04 3.93 3.82 2omdA1 PHE 99 H -0.06 0.27 0.30 -0.55 8.34 8.29 2omdA1 PHE 99 HA -0.16 0.32 1.04 -0.75 4.62 5.06 2omdA1 PHE 99 HB2 -0.40 0.06 -0.11 -0.04 3.15 2.65 2omdA1 PHE 99 HB3 -0.02 -0.16 0.15 -0.04 3.06 2.99 2omdA1 PHE 99 HD2 0.26 0.10 0.08 -0.04 7.28 7.68 2omdA1 PHE 99 HE2 0.14 0.00 -0.06 -0.04 7.38 7.43 2omdA1 PHE 99 HZ 0.10 0.05 -0.05 -0.04 7.32 7.38 2omdA1 LEU 100 H 0.28 0.84 0.36 -0.55 8.37 9.30 2omdA1 LEU 100 HA -0.17 0.32 1.10 -0.75 4.35 4.84 2omdA1 LEU 100 HB2 0.20 -0.03 -0.18 -0.04 1.64 1.60 2omdA1 LEU 100 HB3 0.03 -0.04 0.03 -0.04 1.64 1.61 2omdA1 LEU 100 HG -0.17 0.09 -0.07 -0.04 1.64 1.45 2omdA1 LEU 100 HD13 -0.29 -0.03 -0.18 -0.04 0.93 0.38 2omdA1 LEU 100 HD23 -0.36 0.01 -0.44 -0.04 0.89 0.05 2omdA1 VAL 101 H -0.16 0.56 0.33 -0.55 8.24 8.43 2omdA1 VAL 101 HA -0.07 0.44 1.04 -0.75 4.13 4.79 2omdA1 VAL 101 HB -0.07 -0.09 0.14 -0.04 2.12 2.06 2omdA1 VAL 101 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 2omdA1 VAL 101 HG23 -0.32 -0.01 -0.18 -0.04 0.95 0.39 2omdA1 LEU 102 H -0.02 0.47 0.30 -0.55 8.37 8.58 2omdA1 LEU 102 HA -0.11 0.28 1.14 -0.75 4.35 4.91 2omdA1 LEU 102 HB2 -0.26 -0.04 -0.08 -0.04 1.64 1.22 2omdA1 LEU 102 HB3 -0.19 -0.05 0.09 -0.04 1.64 1.45 2omdA1 LEU 102 HG -0.15 0.02 -0.46 -0.04 1.64 1.00 2omdA1 LEU 102 HD13 -0.16 0.02 -0.17 -0.04 0.93 0.57 2omdA1 LEU 102 HD23 -0.56 0.00 -0.19 -0.04 0.89 0.10 2omdA1 ALA 103 H -0.09 0.61 0.34 -0.55 8.40 8.71 2omdA1 ALA 103 HA -0.03 0.29 1.10 -0.75 4.34 4.95 2omdA1 ALA 103 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.36 2omdA1 VAL 104 H -0.02 0.65 0.34 -0.55 8.24 8.65 2omdA1 VAL 104 HA -0.02 0.29 1.09 -0.75 4.13 4.74 2omdA1 VAL 104 HB 0.04 -0.11 0.14 -0.04 2.12 2.15 2omdA1 VAL 104 HG13 0.17 0.02 -0.06 -0.04 0.97 1.06 2omdA1 VAL 104 HG23 -0.20 0.02 -0.27 -0.04 0.95 0.46 2omdA1 GLY 105 H -0.01 0.73 0.29 -0.55 8.43 8.90 2omdA1 GLY 105 HA2 0.03 0.04 0.83 -0.51 4.01 4.40 2omdA1 GLY 105 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 2omdA1 GLY 106 H 0.04 0.22 0.21 -0.55 8.43 8.36 2omdA1 GLY 106 HA2 -0.09 0.26 0.69 -0.51 4.01 4.36 2omdA1 GLY 106 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 2omdA1 HIS 107 H 0.15 0.10 0.05 -0.55 8.41 8.16 2omdA1 HIS 107 HA 0.03 0.32 0.88 -0.75 4.63 5.11 2omdA1 HIS 107 HB2 0.04 -0.06 0.04 -0.04 3.26 3.25 2omdA1 HIS 107 HB3 0.04 -0.08 0.13 -0.04 3.20 3.24 2omdA1 HIS 107 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 2omdA1 HIS 107 HE1 0.02 0.05 -0.02 -0.04 7.75 7.75 2omdA1 ARG 108 H 0.16 0.24 0.12 -0.55 8.46 8.43 2omdA1 ARG 108 HA 0.11 0.09 0.35 -0.75 4.34 4.13 2omdA1 ARG 108 HB2 0.42 0.04 0.05 -0.04 1.90 2.36 2omdA1 ARG 108 HB3 0.16 0.10 0.10 -0.04 1.80 2.12 2omdA1 ARG 108 HG2 0.14 -0.04 0.11 -0.04 1.67 1.84 2omdA1 ARG 108 HG3 0.16 0.01 -0.13 -0.04 1.67 1.68 2omdA1 ARG 108 HD2 0.20 0.02 -0.01 -0.04 3.22 3.40 2omdA1 ARG 108 HD3 0.13 0.05 0.04 -0.04 3.22 3.40 2omdA1 GLU 109 H 0.15 0.10 -0.12 -0.55 8.60 8.19 2omdA1 GLU 109 HA 0.11 0.10 0.37 -0.75 4.29 4.12 2omdA1 GLU 109 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 2omdA1 GLU 109 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 2omdA1 GLU 109 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 2omdA1 GLU 109 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2omdA1 GLU 110 H 0.12 0.11 -0.14 -0.55 8.60 8.14 2omdA1 GLU 110 HA 0.12 0.12 0.50 -0.75 4.29 4.27 2omdA1 GLU 110 HB2 0.18 0.20 0.11 -0.04 2.09 2.53 2omdA1 GLU 110 HB3 0.12 -0.01 0.09 -0.04 1.99 2.15 2omdA1 GLU 110 HG2 0.09 -0.00 -0.21 -0.04 2.34 2.17 2omdA1 GLU 110 HG3 0.11 0.22 -0.10 -0.04 2.34 2.53 2omdA1 THR 111 H 0.08 0.25 -0.35 -0.55 8.28 7.71 2omdA1 THR 111 HA -0.04 0.06 0.34 -0.75 4.39 3.99 2omdA1 THR 111 HB -0.06 0.02 -0.07 -0.04 4.32 4.17 2omdA1 THR 111 HG23 -0.12 -0.03 -0.40 -0.04 1.22 0.63 2omdA1 PHE 112 H 0.18 0.68 -0.12 -0.55 8.34 8.53 2omdA1 PHE 112 HA -0.04 0.02 0.43 -0.75 4.62 4.28 2omdA1 PHE 112 HB2 -0.02 0.19 0.17 -0.04 3.15 3.46 2omdA1 PHE 112 HB3 -0.03 -0.02 -0.06 -0.04 3.06 2.92 2omdA1 PHE 112 HD2 -0.00 0.06 0.00 -0.04 7.28 7.30 2omdA1 PHE 112 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 2omdA1 PHE 112 HZ 0.01 0.02 0.02 -0.04 7.32 7.32 2omdA1 LYS 113 H 0.05 0.38 -0.18 -0.55 8.42 8.11 2omdA1 LYS 113 HA -0.08 0.01 0.36 -0.75 4.32 3.86 2omdA1 LYS 113 HB2 -0.14 0.08 0.14 -0.04 1.87 1.91 2omdA1 LYS 113 HB3 -0.24 -0.01 -0.02 -0.04 1.79 1.48 2omdA1 LYS 113 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 2omdA1 LYS 113 HG3 0.06 0.20 0.12 -0.04 1.46 1.80 2omdA1 LYS 113 HD2 0.19 -0.02 -0.04 -0.04 1.69 1.78 2omdA1 LYS 113 HD3 0.26 0.01 -0.02 -0.04 1.68 1.89 2omdA1 LYS 113 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 2omdA1 LYS 113 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 2omdA1 ALA 114 H -0.35 0.56 -0.26 -0.55 8.40 7.81 2omdA1 ALA 114 HA -0.97 0.02 0.39 -0.75 4.34 3.03 2omdA1 ALA 114 HB3 -0.13 0.03 0.05 -0.04 1.41 1.32 2omdA1 CYS 115 H -0.14 0.53 -0.16 -0.55 8.50 8.19 2omdA1 CYS 115 HA -0.05 0.00 0.32 -0.75 4.58 4.09 2omdA1 CYS 115 HB2 -0.11 0.06 0.12 -0.04 2.97 3.00 2omdA1 CYS 115 HB3 -0.07 0.07 0.10 -0.04 2.97 3.03 2omdA1 ARG 116 H -0.06 0.60 -0.12 -0.55 8.46 8.32 2omdA1 ARG 116 HA -0.10 -0.02 0.37 -0.75 4.34 3.84 2omdA1 ARG 116 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2omdA1 ARG 116 HB3 -0.02 0.09 0.09 -0.04 1.80 1.93 2omdA1 ARG 116 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2omdA1 ARG 116 HG3 -0.01 -0.01 -0.13 -0.04 1.67 1.48 2omdA1 ARG 116 HD2 -0.12 -0.05 0.10 -0.04 3.22 3.11 2omdA1 ARG 116 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 2omdA1 TYR 117 H -0.03 0.62 -0.23 -0.55 8.29 8.09 2omdA1 TYR 117 HA 0.02 -0.02 0.42 -0.75 4.56 4.22 2omdA1 TYR 117 HB2 -0.04 0.04 0.09 -0.04 3.06 3.11 2omdA1 TYR 117 HB3 -0.13 0.13 0.19 -0.04 2.98 3.13 2omdA1 TYR 117 HD2 0.21 0.01 -0.10 -0.04 7.15 7.23 2omdA1 TYR 117 HE2 0.12 0.01 -0.08 -0.04 6.85 6.85 2omdA1 ALA 118 H 0.12 0.65 -0.04 -0.55 8.40 8.58 2omdA1 ALA 118 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 2omdA1 ALA 118 HB3 0.09 0.02 0.04 -0.04 1.41 1.52 2omdA1 VAL 119 H -0.03 0.57 -0.22 -0.55 8.24 8.01 2omdA1 VAL 119 HA 0.23 0.01 0.39 -0.75 4.13 4.01 2omdA1 VAL 119 HB -0.21 0.10 0.14 -0.04 2.12 2.10 2omdA1 VAL 119 HG13 -0.34 -0.02 -0.17 -0.04 0.97 0.39 2omdA1 VAL 119 HG23 -0.34 0.03 -0.03 -0.04 0.95 0.57 2omdA1 ASP 120 H -0.07 0.69 -0.02 -0.55 8.40 8.46 2omdA1 ASP 120 HA -0.03 -0.00 0.41 -0.75 4.63 4.25 2omdA1 ASP 120 HB2 -0.08 0.09 0.18 -0.04 2.71 2.86 2omdA1 ASP 120 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.55 2omdA1 GLU 121 H -0.21 0.76 -0.04 -0.55 8.60 8.56 2omdA1 GLU 121 HA -0.13 0.01 0.42 -0.75 4.29 3.84 2omdA1 GLU 121 HB2 -0.27 0.09 0.08 -0.04 2.09 1.95 2omdA1 GLU 121 HB3 -0.17 -0.06 -0.01 -0.04 1.99 1.71 2omdA1 GLU 121 HG2 -0.89 0.14 0.08 -0.04 2.34 1.63 2omdA1 GLU 121 HG3 -1.25 -0.04 -0.04 -0.04 2.34 0.97 2omdA1 THR 122 H 0.01 0.54 -0.23 -0.55 8.28 8.06 2omdA1 THR 122 HA 0.01 -0.04 0.39 -0.75 4.39 4.00 2omdA1 THR 122 HB 0.21 0.14 0.18 -0.04 4.32 4.81 2omdA1 THR 122 HG23 -0.13 -0.02 -0.14 -0.04 1.22 0.89 2omdA1 LYS 123 H -0.00 0.46 -0.17 -0.55 8.42 8.15 2omdA1 LYS 123 HA -0.07 0.04 0.42 -0.75 4.32 3.96 2omdA1 LYS 123 HB2 -0.00 0.13 0.16 -0.04 1.87 2.11 2omdA1 LYS 123 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 2omdA1 LYS 123 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 2omdA1 LYS 123 HG3 0.03 0.10 0.06 -0.04 1.46 1.61 2omdA1 LYS 123 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 2omdA1 LYS 123 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 2omdA1 LYS 123 HE2 0.27 -0.01 -0.05 -0.04 2.99 3.15 2omdA1 LYS 123 HE3 0.14 -0.05 -0.05 -0.04 2.99 2.99 2omdA1 LYS 124 H -0.03 0.35 -0.24 -0.55 8.42 7.95 2omdA1 LYS 124 HA -0.01 0.06 0.57 -0.75 4.32 4.19 2omdA1 LYS 124 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 2omdA1 LYS 124 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2omdA1 LYS 124 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.35 2omdA1 LYS 124 HG3 -0.02 0.27 0.06 -0.04 1.46 1.72 2omdA1 LYS 124 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 2omdA1 LYS 124 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 2omdA1 LYS 124 HE2 -0.06 -0.00 -0.22 -0.04 2.99 2.67 2omdA1 LYS 124 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.91 2omdA1 ARG 125 H -0.02 0.45 -0.08 -0.55 8.46 8.27 2omdA1 ARG 125 HA 0.01 0.20 1.05 -0.75 4.34 4.85 2omdA1 ARG 125 HB2 0.00 0.07 0.01 -0.04 1.90 1.94 2omdA1 ARG 125 HB3 0.02 -0.09 0.04 -0.04 1.80 1.72 2omdA1 ARG 125 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 2omdA1 ARG 125 HG3 -0.01 -0.08 -0.32 -0.04 1.67 1.22 2omdA1 ARG 125 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2omdA1 ARG 125 HD3 -0.04 0.05 0.00 -0.04 3.22 3.19 2omdA1 VAL 126 H -0.02 0.61 0.14 -0.55 8.24 8.42 2omdA1 VAL 126 HA 0.02 0.12 0.75 -0.75 4.13 4.27 2omdA1 VAL 126 HB -0.07 0.13 0.14 -0.04 2.12 2.27 2omdA1 VAL 126 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.65 2omdA1 VAL 126 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 2omdA1 PRO 127 HA 0.13 0.16 0.46 -0.51 4.44 4.68 2omdA1 PRO 127 HB2 0.26 -0.12 0.19 -0.04 2.28 2.57 2omdA1 PRO 127 HB3 0.23 0.08 0.09 -0.04 2.02 2.38 2omdA1 PRO 127 HG2 0.14 -0.08 0.14 -0.04 2.03 2.19 2omdA1 PRO 127 HG3 0.22 -0.01 0.04 -0.04 2.03 2.24 2omdA1 PRO 127 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 2omdA1 PRO 127 HD3 0.09 0.32 0.23 -0.04 3.65 4.24 2omdA1 ILE 128 H 0.03 0.66 0.33 -0.55 8.25 8.71 2omdA1 ILE 128 HA -0.40 0.17 0.95 -0.75 4.18 4.15 2omdA1 ILE 128 HB -0.34 0.04 0.03 -0.04 1.89 1.58 2omdA1 ILE 128 HG12 -0.33 -0.02 -0.15 -0.04 1.49 0.95 2omdA1 ILE 128 HG13 -0.20 -0.12 -0.63 -0.04 1.21 0.22 2omdA1 ILE 128 HG23 -0.62 0.00 -0.14 -0.04 0.93 0.13 2omdA1 ILE 128 HD13 -0.48 0.00 -0.16 -0.04 0.88 0.21 2omdA1 TRP 129 H -0.81 0.57 0.31 -0.55 7.97 7.50 2omdA1 TRP 129 HA -0.04 0.18 0.95 -0.75 4.62 4.96 2omdA1 TRP 129 HB2 -0.07 0.03 0.10 -0.04 3.23 3.25 2omdA1 TRP 129 HB3 -0.10 0.03 -0.12 -0.04 3.23 3.00 2omdA1 TRP 129 HD1 -0.08 0.14 -0.23 -0.04 7.22 7.01 2omdA1 TRP 129 HE1 -0.08 -0.02 -0.10 -0.04 10.20 9.97 2omdA1 TRP 129 HE3 -0.24 -0.02 -0.41 -0.04 7.59 6.88 2omdA1 TRP 129 HZ2 -0.14 -0.00 -0.10 -0.04 7.44 7.16 2omdA1 TRP 129 HZ3 -0.91 -0.01 -0.16 -0.04 7.13 6.01 2omdA1 TRP 129 HH2 -0.81 0.01 -0.26 -0.04 7.19 6.10 2omdA1 LYS 130 H 0.12 0.13 0.19 -0.55 8.42 8.30 2omdA1 LYS 130 HA -0.31 0.34 1.02 -0.75 4.32 4.63 2omdA1 LYS 130 HB2 -0.45 -0.05 0.02 -0.04 1.87 1.36 2omdA1 LYS 130 HB3 -0.35 0.02 -0.04 -0.04 1.79 1.38 2omdA1 LYS 130 HG2 0.02 -0.01 0.08 -0.04 1.46 1.50 2omdA1 LYS 130 HG3 -0.06 -0.02 -0.23 -0.04 1.46 1.12 2omdA1 LYS 130 HD2 -0.12 -0.02 -0.08 -0.04 1.69 1.43 2omdA1 LYS 130 HD3 0.00 0.02 -0.05 -0.04 1.68 1.62 2omdA1 LYS 130 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 2omdA1 LYS 130 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2omdA1 LYS 131 H -0.26 0.32 0.32 -0.55 8.42 8.24 2omdA1 LYS 131 HA -0.03 0.09 0.73 -0.75 4.32 4.35 2omdA1 LYS 131 HB2 0.02 0.05 -0.09 -0.04 1.87 1.82 2omdA1 LYS 131 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.74 2omdA1 LYS 131 HG2 -0.05 0.13 -0.08 -0.04 1.46 1.43 2omdA1 LYS 131 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 2omdA1 LYS 131 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2omdA1 LYS 131 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2omdA1 LYS 131 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2omdA1 LYS 131 HE3 -0.04 0.04 -0.11 -0.04 2.99 2.84 2omdA1 GLU 132 H -0.12 0.14 0.16 -0.55 8.60 8.23 2omdA1 GLU 132 HA -0.29 0.17 0.82 -0.75 4.29 4.23 2omdA1 GLU 132 HB2 -0.46 -0.01 0.09 -0.04 2.09 1.66 2omdA1 GLU 132 HB3 -0.67 0.02 0.03 -0.04 1.99 1.33 2omdA1 GLU 132 HG2 -0.16 0.03 -0.02 -0.04 2.34 2.15 2omdA1 GLU 132 HG3 -0.10 -0.04 0.03 -0.04 2.34 2.19 2omdA1 ILE 133 H -0.35 0.72 0.40 -0.55 8.25 8.48 2omdA1 ILE 133 HA -0.20 0.12 0.88 -0.75 4.18 4.23 2omdA1 ILE 133 HB -0.14 -0.08 0.10 -0.04 1.89 1.73 2omdA1 ILE 133 HG12 -0.17 0.03 -0.35 -0.04 1.49 0.97 2omdA1 ILE 133 HG13 -0.10 -0.03 -0.25 -0.04 1.21 0.80 2omdA1 ILE 133 HG23 -0.05 0.03 -0.07 -0.04 0.93 0.80 2omdA1 ILE 133 HD13 -0.09 0.05 -0.22 -0.04 0.88 0.58 2omdA1 PHE 134 H -0.00 0.15 0.11 -0.55 8.34 8.04 2omdA1 PHE 134 HA -0.01 0.19 0.87 -0.75 4.62 4.91 2omdA1 PHE 134 HB2 -0.01 -0.00 0.06 -0.04 3.15 3.16 2omdA1 PHE 134 HB3 -0.01 -0.01 0.13 -0.04 3.06 3.14 2omdA1 PHE 134 HD2 -0.01 0.04 -0.11 -0.04 7.28 7.16 2omdA1 PHE 134 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.32 2omdA1 PHE 134 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 2omdA1 LYS 135 H 0.21 0.37 0.19 -0.55 8.42 8.63 2omdA1 LYS 135 HA 0.07 0.04 0.22 -0.75 4.32 3.90 2omdA1 LYS 135 HB2 0.05 0.32 0.39 -0.04 1.87 2.59 2omdA1 LYS 135 HB3 0.04 -0.01 0.11 -0.04 1.79 1.88 2omdA1 LYS 135 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.42 2omdA1 LYS 135 HG3 0.09 -0.06 -0.36 -0.04 1.46 1.09 2omdA1 LYS 135 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2omdA1 LYS 135 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2omdA1 LYS 135 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2omdA1 LYS 135 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95