============================================================================= 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. PHE 11 1.000 6.271 42.764 28.643 -99.200 -91.000 PHE 21 1.000 7.557 37.936 24.440 -99.200 -91.000 PHE 35 1.000 6.793 54.747 39.743 -99.200 -91.000 HIS 38 0.900 0.424 53.051 26.687 -99.200 -91.000 HIS 56 0.900 12.852 44.866 34.677 -99.200 -91.000 PHE 83 1.000 5.711 45.123 44.935 -99.200 -91.000 TYR 88 0.840 -4.698 42.464 38.110 -99.200 -91.000 HIS 95 0.900 15.841 48.303 33.628 -99.200 -91.000 PHE 120 1.000 7.602 35.801 42.782 -99.200 -91.000 HIS 129 0.900 31.441 40.103 44.415 -99.200 -91.000 TYR 143 0.840 17.021 33.200 47.500 -99.200 -91.000 PHE 149 1.000 20.783 38.068 31.398 -99.200 -91.000 HIS 154 0.900 24.069 45.956 19.817 -99.200 -91.000 HIS 182 0.900 16.340 41.895 28.567 -99.200 -91.000 TYR 191 0.840 5.742 36.335 19.997 -99.200 -91.000 PHE 201 1.000 12.022 24.960 25.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlyA1 MET 31 HA -0.02 0.16 0.27 -0.75 4.52 4.17 2nlyA1 MET 31 HB2 -0.01 -0.07 -0.06 -0.04 2.15 1.97 2nlyA1 MET 31 HB3 -0.01 -0.01 -0.01 -0.04 2.03 1.95 2nlyA1 MET 31 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.57 2nlyA1 MET 31 HG3 -0.00 -0.06 -0.02 -0.04 2.56 2.44 2nlyA1 MET 31 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.95 2nlyA1 LYS 32 H -0.04 0.43 0.32 -0.55 8.42 8.58 2nlyA1 LYS 32 HA -0.03 0.08 0.79 -0.75 4.32 4.41 2nlyA1 LYS 32 HB2 -0.07 -0.02 0.04 -0.04 1.87 1.78 2nlyA1 LYS 32 HB3 -0.05 0.07 0.10 -0.04 1.79 1.86 2nlyA1 LYS 32 HG2 -0.03 0.22 -0.14 -0.04 1.46 1.47 2nlyA1 LYS 32 HG3 -0.04 -0.03 -0.12 -0.04 1.46 1.23 2nlyA1 LYS 32 HD2 -0.05 0.13 0.12 -0.04 1.69 1.86 2nlyA1 LYS 32 HD3 -0.04 -0.08 0.11 -0.04 1.68 1.63 2nlyA1 LYS 32 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2nlyA1 LYS 32 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.93 2nlyA1 ARG 33 H -0.03 0.15 0.17 -0.55 8.46 8.19 2nlyA1 ARG 33 HA -0.02 0.28 0.72 -0.75 4.34 4.57 2nlyA1 ARG 33 HB2 -0.03 -0.00 0.05 -0.04 1.90 1.88 2nlyA1 ARG 33 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 2nlyA1 ARG 33 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 2nlyA1 ARG 33 HG3 -0.02 -0.07 -0.24 -0.04 1.67 1.30 2nlyA1 ARG 33 HD2 -0.02 0.00 -0.09 -0.04 3.22 3.08 2nlyA1 ARG 33 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2nlyA1 ALA 34 H 0.01 0.62 0.38 -0.55 8.40 8.86 2nlyA1 ALA 34 HA -0.01 0.16 0.24 -0.75 4.34 3.98 2nlyA1 ALA 34 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2nlyA1 ALA 35 H 0.00 0.58 0.29 -0.55 8.40 8.72 2nlyA1 ALA 35 HA 0.02 0.20 1.01 -0.75 4.34 4.82 2nlyA1 ALA 35 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 2nlyA1 ILE 36 H 0.02 0.34 0.22 -0.55 8.25 8.27 2nlyA1 ILE 36 HA 0.01 0.23 1.02 -0.75 4.18 4.68 2nlyA1 ILE 36 HB 0.03 0.09 0.07 -0.04 1.89 2.04 2nlyA1 ILE 36 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.38 2nlyA1 ILE 36 HG13 0.07 0.01 -0.40 -0.04 1.21 0.84 2nlyA1 ILE 36 HG23 0.00 -0.04 -0.32 -0.04 0.93 0.54 2nlyA1 ILE 36 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 2nlyA1 ILE 37 H -0.02 0.75 0.33 -0.55 8.25 8.77 2nlyA1 ILE 37 HA -0.03 0.22 0.97 -0.75 4.18 4.59 2nlyA1 ILE 37 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 2nlyA1 ILE 37 HG12 0.03 -0.02 -0.16 -0.04 1.49 1.30 2nlyA1 ILE 37 HG13 -0.00 -0.01 -0.29 -0.04 1.21 0.87 2nlyA1 ILE 37 HG23 -0.00 -0.02 -0.31 -0.04 0.93 0.56 2nlyA1 ILE 37 HD13 0.03 0.00 -0.20 -0.04 0.88 0.68 2nlyA1 ILE 38 H -0.06 0.75 0.21 -0.55 8.25 8.60 2nlyA1 ILE 38 HA -0.19 0.14 0.79 -0.75 4.18 4.17 2nlyA1 ILE 38 HB -0.01 0.04 0.03 -0.04 1.89 1.90 2nlyA1 ILE 38 HG12 -0.24 0.05 -0.31 -0.04 1.49 0.94 2nlyA1 ILE 38 HG13 -1.23 0.01 -0.20 -0.04 1.21 -0.24 2nlyA1 ILE 38 HG23 -0.51 -0.02 -0.36 -0.04 0.93 -0.00 2nlyA1 ILE 38 HD13 -0.21 0.01 -0.28 -0.04 0.88 0.36 2nlyA1 ASP 39 H -0.29 0.71 0.33 -0.55 8.40 8.60 2nlyA1 ASP 39 HA -0.26 0.10 0.51 -0.75 4.63 4.22 2nlyA1 ASP 39 HB2 -0.41 0.06 0.09 -0.04 2.71 2.41 2nlyA1 ASP 39 HB3 -0.40 -0.03 0.04 -0.04 2.70 2.26 2nlyA1 ASP 40 H -0.52 0.21 0.20 -0.55 8.40 7.75 2nlyA1 ASP 40 HA -0.03 0.04 0.36 -0.75 4.63 4.25 2nlyA1 ASP 40 HB2 -0.03 0.20 -0.26 -0.04 2.71 2.58 2nlyA1 ASP 40 HB3 -0.03 -0.04 0.17 -0.04 2.70 2.76 2nlyA1 PHE 41 H 0.21 0.42 0.03 -0.55 8.34 8.45 2nlyA1 PHE 41 HA -0.02 0.02 0.58 -0.75 4.62 4.45 2nlyA1 PHE 41 HB2 -0.05 0.05 -0.14 -0.04 3.15 2.98 2nlyA1 PHE 41 HB3 -0.01 0.00 -0.02 -0.04 3.06 2.99 2nlyA1 PHE 41 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.15 2nlyA1 PHE 41 HE2 -0.09 0.07 -0.07 -0.04 7.38 7.25 2nlyA1 PHE 41 HZ -0.17 -0.01 -0.13 -0.04 7.32 6.97 2nlyA1 GLY 42 H 0.14 0.22 0.08 -0.55 8.43 8.33 2nlyA1 GLY 42 HA2 0.08 0.05 0.14 -0.51 4.01 3.77 2nlyA1 GLY 42 HA3 0.04 0.28 0.81 -0.51 4.01 4.63 2nlyA1 GLY 43 H 0.03 0.20 -0.04 -0.55 8.43 8.07 2nlyA1 GLY 43 HA2 0.04 0.11 0.74 -0.51 4.01 4.38 2nlyA1 GLY 43 HA3 0.01 0.07 0.24 -0.51 4.01 3.83 2nlyA1 ASP 44 H 0.05 0.20 0.05 -0.55 8.40 8.15 2nlyA1 ASP 44 HA 0.06 0.15 0.76 -0.75 4.63 4.85 2nlyA1 ASP 44 HB2 0.05 0.01 0.24 -0.04 2.71 2.97 2nlyA1 ASP 44 HB3 0.05 0.03 0.09 -0.04 2.70 2.84 2nlyA1 VAL 45 H -0.01 0.30 -0.01 -0.55 8.24 7.97 2nlyA1 VAL 45 HA -0.01 0.22 0.85 -0.75 4.13 4.43 2nlyA1 VAL 45 HB -0.04 -0.13 0.07 -0.04 2.12 1.98 2nlyA1 VAL 45 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 2nlyA1 VAL 45 HG23 -0.09 0.05 -0.20 -0.04 0.95 0.67 2nlyA1 LYS 46 H -0.02 0.16 0.07 -0.55 8.42 8.07 2nlyA1 LYS 46 HA -0.02 0.03 0.38 -0.75 4.32 3.96 2nlyA1 LYS 46 HB2 -0.01 0.23 0.21 -0.04 1.87 2.26 2nlyA1 LYS 46 HB3 -0.01 -0.14 0.11 -0.04 1.79 1.71 2nlyA1 LYS 46 HG2 -0.01 0.03 0.06 -0.04 1.46 1.49 2nlyA1 LYS 46 HG3 -0.01 0.02 0.09 -0.04 1.46 1.51 2nlyA1 LYS 46 HD2 -0.01 0.01 0.12 -0.04 1.69 1.77 2nlyA1 LYS 46 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.70 2nlyA1 LYS 46 HE2 -0.01 0.02 0.05 -0.04 2.99 3.00 2nlyA1 LYS 46 HE3 -0.02 0.01 0.09 -0.04 2.99 3.03 2nlyA1 GLY 47 H -0.03 0.14 0.16 -0.55 8.43 8.15 2nlyA1 GLY 47 HA2 -0.06 0.01 0.29 -0.51 4.01 3.74 2nlyA1 GLY 47 HA3 0.09 0.26 0.47 -0.51 4.01 4.33 2nlyA1 VAL 48 H -0.01 0.37 -0.11 -0.55 8.24 7.93 2nlyA1 VAL 48 HA 0.16 0.15 0.24 -0.75 4.13 3.93 2nlyA1 VAL 48 HB 0.16 0.04 0.05 -0.04 2.12 2.34 2nlyA1 VAL 48 HG13 -0.13 0.15 0.03 -0.04 0.97 0.98 2nlyA1 VAL 48 HG23 0.08 0.01 -0.04 -0.04 0.95 0.97 2nlyA1 ASP 49 H -0.00 0.06 -0.01 -0.55 8.40 7.90 2nlyA1 ASP 49 HA 0.01 0.15 0.36 -0.75 4.63 4.40 2nlyA1 ASP 49 HB2 -0.06 -0.10 0.06 -0.04 2.71 2.57 2nlyA1 ASP 49 HB3 -0.05 0.11 -0.03 -0.04 2.70 2.69 2nlyA1 ASP 50 H -0.18 -0.08 -0.39 -0.55 8.40 7.21 2nlyA1 ASP 50 HA -0.36 0.09 0.33 -0.75 4.63 3.93 2nlyA1 ASP 50 HB2 -0.79 0.04 0.10 -0.04 2.71 2.02 2nlyA1 ASP 50 HB3 -2.26 0.04 -0.02 -0.04 2.70 0.43 2nlyA1 PHE 51 H -0.02 0.50 -0.02 -0.55 8.34 8.25 2nlyA1 PHE 51 HA 0.14 0.00 0.47 -0.75 4.62 4.48 2nlyA1 PHE 51 HB2 0.30 0.04 0.09 -0.04 3.15 3.54 2nlyA1 PHE 51 HB3 0.26 0.04 -0.05 -0.04 3.06 3.27 2nlyA1 PHE 51 HD2 0.13 0.09 -0.05 -0.04 7.28 7.41 2nlyA1 PHE 51 HE2 0.11 0.02 -0.11 -0.04 7.38 7.37 2nlyA1 PHE 51 HZ 0.12 0.05 -0.30 -0.04 7.32 7.14 2nlyA1 LEU 52 H 0.14 0.48 -0.29 -0.55 8.37 8.15 2nlyA1 LEU 52 HA 0.06 0.10 0.17 -0.75 4.35 3.92 2nlyA1 LEU 52 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2nlyA1 LEU 52 HB3 0.03 -0.00 0.01 -0.04 1.64 1.64 2nlyA1 LEU 52 HG 0.29 0.09 -0.00 -0.04 1.64 1.98 2nlyA1 LEU 52 HD13 0.11 -0.05 -0.05 -0.04 0.93 0.90 2nlyA1 LEU 52 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.57 2nlyA1 THR 53 H 0.01 0.24 -0.43 -0.55 8.28 7.55 2nlyA1 THR 53 HA -0.00 0.09 0.57 -0.75 4.39 4.29 2nlyA1 THR 53 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 2nlyA1 THR 53 HG23 -0.05 0.02 0.06 -0.04 1.22 1.21 2nlyA1 GLY 54 H 0.07 0.18 -0.02 -0.55 8.43 8.11 2nlyA1 GLY 54 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2nlyA1 GLY 54 HA3 0.02 0.30 0.28 -0.51 4.01 4.11 2nlyA1 GLU 55 H 0.07 -0.03 -0.02 -0.55 8.60 8.07 2nlyA1 GLU 55 HA 0.03 0.16 0.56 -0.75 4.29 4.28 2nlyA1 GLU 55 HB2 0.09 -0.08 0.09 -0.04 2.09 2.14 2nlyA1 GLU 55 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 2nlyA1 GLU 55 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 2nlyA1 GLU 55 HG3 0.03 0.07 -0.08 -0.04 2.34 2.31 2nlyA1 ILE 56 H 0.11 0.01 -0.05 -0.55 8.25 7.77 2nlyA1 ILE 56 HA 0.03 0.27 0.91 -0.75 4.18 4.63 2nlyA1 ILE 56 HB 0.20 -0.06 -0.07 -0.04 1.89 1.92 2nlyA1 ILE 56 HG12 -0.07 0.07 -0.14 -0.04 1.49 1.31 2nlyA1 ILE 56 HG13 0.02 -0.11 -0.14 -0.04 1.21 0.94 2nlyA1 ILE 56 HG23 0.05 0.01 -0.22 -0.04 0.93 0.72 2nlyA1 ILE 56 HD13 -0.26 -0.03 -0.09 -0.04 0.88 0.46 2nlyA1 PRO 57 HA 0.04 0.20 0.48 -0.51 4.44 4.65 2nlyA1 PRO 57 HB2 0.04 -0.12 0.01 -0.04 2.28 2.17 2nlyA1 PRO 57 HB3 0.03 0.09 -0.07 -0.04 2.02 2.03 2nlyA1 PRO 57 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2nlyA1 PRO 57 HG3 0.03 0.13 -0.06 -0.04 2.03 2.09 2nlyA1 PRO 57 HD2 0.03 0.02 0.18 -0.04 3.68 3.86 2nlyA1 PRO 57 HD3 0.03 0.40 0.03 -0.04 3.65 4.07 2nlyA1 VAL 58 H 0.06 0.42 0.20 -0.55 8.24 8.36 2nlyA1 VAL 58 HA 0.03 0.21 0.90 -0.75 4.13 4.52 2nlyA1 VAL 58 HB -0.02 0.00 -0.07 -0.04 2.12 1.99 2nlyA1 VAL 58 HG13 0.14 -0.04 -0.35 -0.04 0.97 0.67 2nlyA1 VAL 58 HG23 0.11 0.02 -0.19 -0.04 0.95 0.86 2nlyA1 THR 59 H -0.01 0.61 0.40 -0.55 8.28 8.73 2nlyA1 THR 59 HA -0.02 0.26 0.83 -0.75 4.39 4.71 2nlyA1 THR 59 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 2nlyA1 THR 59 HG23 0.06 0.00 -0.39 -0.04 1.22 0.85 2nlyA1 VAL 60 H -0.10 0.87 0.25 -0.55 8.24 8.70 2nlyA1 VAL 60 HA -0.31 0.09 0.68 -0.75 4.13 3.84 2nlyA1 VAL 60 HB -0.26 0.15 0.15 -0.04 2.12 2.13 2nlyA1 VAL 60 HG13 -1.02 -0.03 -0.21 -0.04 0.97 -0.32 2nlyA1 VAL 60 HG23 -0.36 0.02 -0.18 -0.04 0.95 0.39 2nlyA1 ALA 61 H 0.00 0.58 0.17 -0.55 8.40 8.61 2nlyA1 ALA 61 HA -0.00 0.36 0.78 -0.75 4.34 4.72 2nlyA1 ALA 61 HB3 -0.00 -0.04 -0.15 -0.04 1.41 1.18 2nlyA1 VAL 62 H -0.02 0.71 0.22 -0.55 8.24 8.60 2nlyA1 VAL 62 HA 0.12 0.01 0.64 -0.75 4.13 4.15 2nlyA1 VAL 62 HB -0.04 0.03 0.01 -0.04 2.12 2.08 2nlyA1 VAL 62 HG13 0.03 0.08 -0.18 -0.04 0.97 0.87 2nlyA1 VAL 62 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 2nlyA1 MET 63 H 0.06 0.46 0.28 -0.55 8.47 8.72 2nlyA1 MET 63 HA -0.05 0.41 0.89 -0.75 4.52 5.02 2nlyA1 MET 63 HB2 -0.03 -0.03 0.18 -0.04 2.15 2.23 2nlyA1 MET 63 HB3 -0.08 0.06 0.10 -0.04 2.03 2.07 2nlyA1 MET 63 HG2 -0.01 0.14 0.08 -0.04 2.63 2.79 2nlyA1 MET 63 HG3 0.14 -0.14 0.11 -0.04 2.56 2.64 2nlyA1 MET 63 HE3 -0.04 0.04 -0.06 -0.04 2.10 1.99 2nlyA1 PRO 64 HA -0.26 0.07 0.69 -0.51 4.44 4.43 2nlyA1 PRO 64 HB2 -1.70 0.03 -0.00 -0.04 2.28 0.57 2nlyA1 PRO 64 HB3 -0.55 0.14 0.09 -0.04 2.02 1.66 2nlyA1 PRO 64 HG2 -0.64 0.01 0.01 -0.04 2.03 1.36 2nlyA1 PRO 64 HG3 -0.48 0.03 0.06 -0.04 2.03 1.60 2nlyA1 PRO 64 HD2 -0.19 0.11 0.34 -0.04 3.68 3.90 2nlyA1 PRO 64 HD3 -0.22 0.20 0.21 -0.04 3.65 3.80 2nlyA1 PHE 65 H -0.21 0.18 0.16 -0.55 8.34 7.92 2nlyA1 PHE 65 HA -0.01 0.06 0.33 -0.75 4.62 4.24 2nlyA1 PHE 65 HB2 -0.01 0.11 0.13 -0.04 3.15 3.33 2nlyA1 PHE 65 HB3 -0.01 -0.02 0.16 -0.04 3.06 3.14 2nlyA1 PHE 65 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 2nlyA1 PHE 65 HE2 -0.01 0.12 -0.10 -0.04 7.38 7.36 2nlyA1 PHE 65 HZ -0.00 0.08 -0.10 -0.04 7.32 7.26 2nlyA1 LEU 66 H 0.00 0.04 -0.26 -0.55 8.37 7.60 2nlyA1 LEU 66 HA 0.02 0.22 0.80 -0.75 4.35 4.64 2nlyA1 LEU 66 HB2 0.00 0.02 -0.07 -0.04 1.64 1.55 2nlyA1 LEU 66 HB3 -0.01 -0.11 -0.06 -0.04 1.64 1.42 2nlyA1 LEU 66 HG -0.00 0.18 -0.36 -0.04 1.64 1.42 2nlyA1 LEU 66 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 2nlyA1 LEU 66 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2nlyA1 GLU 67 H -0.07 0.12 0.12 -0.55 8.60 8.23 2nlyA1 GLU 67 HA -0.09 0.12 0.36 -0.75 4.29 3.93 2nlyA1 GLU 67 HB2 -0.17 0.01 0.16 -0.04 2.09 2.05 2nlyA1 GLU 67 HB3 -0.48 -0.04 0.11 -0.04 1.99 1.54 2nlyA1 GLU 67 HG2 -0.45 0.01 -0.06 -0.04 2.34 1.81 2nlyA1 GLU 67 HG3 -0.14 0.03 0.09 -0.04 2.34 2.28 2nlyA1 HIS 68 H -0.05 0.34 -0.08 -0.55 8.41 8.08 2nlyA1 HIS 68 HA 0.02 0.21 0.93 -0.75 4.63 5.04 2nlyA1 HIS 68 HB2 0.03 0.09 -0.04 -0.04 3.26 3.30 2nlyA1 HIS 68 HB3 0.03 -0.08 0.12 -0.04 3.20 3.22 2nlyA1 HIS 68 HD2 0.02 0.09 -0.07 -0.04 6.97 6.97 2nlyA1 HIS 68 HE1 0.01 0.00 -0.04 -0.04 7.75 7.69 2nlyA1 SER 69 H 0.04 0.41 -0.23 -0.55 8.46 8.13 2nlyA1 SER 69 HA 0.04 0.01 0.35 -0.75 4.49 4.14 2nlyA1 SER 69 HB2 -0.02 0.01 0.21 -0.04 3.95 4.11 2nlyA1 SER 69 HB3 -0.06 0.14 0.08 -0.04 3.93 4.04 2nlyA1 THR 70 H 0.04 0.12 -0.00 -0.55 8.28 7.89 2nlyA1 THR 70 HA 0.01 0.26 0.46 -0.75 4.39 4.37 2nlyA1 THR 70 HB 0.04 -0.10 0.11 -0.04 4.32 4.34 2nlyA1 THR 70 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 2nlyA1 LYS 71 H 0.08 0.06 -0.32 -0.55 8.42 7.69 2nlyA1 LYS 71 HA 0.05 0.11 0.37 -0.75 4.32 4.10 2nlyA1 LYS 71 HB2 0.07 0.03 0.07 -0.04 1.87 2.00 2nlyA1 LYS 71 HB3 0.09 -0.01 0.10 -0.04 1.79 1.92 2nlyA1 LYS 71 HG2 -0.02 -0.00 -0.27 -0.04 1.46 1.12 2nlyA1 LYS 71 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 2nlyA1 LYS 71 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2nlyA1 LYS 71 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2nlyA1 LYS 71 HE2 -0.14 -0.02 -0.07 -0.04 2.99 2.71 2nlyA1 LYS 71 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 2nlyA1 GLN 72 H 0.08 0.66 0.01 -0.55 8.47 8.67 2nlyA1 GLN 72 HA 0.03 0.01 0.56 -0.75 4.36 4.20 2nlyA1 GLN 72 HB2 0.09 0.16 0.10 -0.04 2.15 2.46 2nlyA1 GLN 72 HB3 0.08 -0.05 -0.00 -0.04 2.02 2.01 2nlyA1 GLN 72 HG2 0.08 -0.03 0.01 -0.04 2.40 2.42 2nlyA1 GLN 72 HG3 0.11 0.09 0.06 -0.04 2.39 2.61 2nlyA1 GLN 72 HE21 0.13 0.37 -0.05 -0.04 6.97 7.38 2nlyA1 GLN 72 HE22 0.15 -0.02 -0.19 -0.04 7.69 7.58 2nlyA1 ALA 73 H 0.03 0.41 -0.41 -0.55 8.40 7.88 2nlyA1 ALA 73 HA -0.02 0.00 0.36 -0.75 4.34 3.93 2nlyA1 ALA 73 HB3 0.04 0.12 0.10 -0.04 1.41 1.62 2nlyA1 GLU 74 H 0.07 0.30 -0.14 -0.55 8.60 8.28 2nlyA1 GLU 74 HA 0.19 0.08 0.51 -0.75 4.29 4.31 2nlyA1 GLU 74 HB2 0.06 0.05 0.22 -0.04 2.09 2.38 2nlyA1 GLU 74 HB3 0.08 -0.05 0.03 -0.04 1.99 2.01 2nlyA1 GLU 74 HG2 0.27 -0.02 0.03 -0.04 2.34 2.58 2nlyA1 GLU 74 HG3 0.11 0.26 0.11 -0.04 2.34 2.78 2nlyA1 ILE 75 H 0.01 0.51 -0.09 -0.55 8.25 8.12 2nlyA1 ILE 75 HA -0.02 0.03 0.53 -0.75 4.18 3.97 2nlyA1 ILE 75 HB -0.01 0.04 0.15 -0.04 1.89 2.03 2nlyA1 ILE 75 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 2nlyA1 ILE 75 HG13 -0.00 0.04 0.02 -0.04 1.21 1.22 2nlyA1 ILE 75 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 2nlyA1 ILE 75 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.67 2nlyA1 ALA 76 H -0.04 0.43 -0.27 -0.55 8.40 7.98 2nlyA1 ALA 76 HA -0.07 0.08 0.36 -0.75 4.34 3.96 2nlyA1 ALA 76 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2nlyA1 GLN 77 H -0.11 0.40 -0.21 -0.55 8.47 8.00 2nlyA1 GLN 77 HA -0.18 0.15 0.41 -0.75 4.36 3.98 2nlyA1 GLN 77 HB2 -0.47 0.15 0.13 -0.04 2.15 1.92 2nlyA1 GLN 77 HB3 -0.58 0.02 0.05 -0.04 2.02 1.47 2nlyA1 GLN 77 HG2 -0.38 0.03 0.06 -0.04 2.40 2.07 2nlyA1 GLN 77 HG3 -1.74 -0.04 -0.01 -0.04 2.39 0.56 2nlyA1 GLN 77 HE21 -0.16 -0.03 -0.02 -0.04 6.97 6.71 2nlyA1 GLN 77 HE22 -0.19 0.01 -0.00 -0.04 7.69 7.47 2nlyA1 ALA 78 H -0.11 0.34 -0.26 -0.55 8.40 7.82 2nlyA1 ALA 78 HA -0.10 0.03 0.40 -0.75 4.34 3.92 2nlyA1 ALA 78 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 2nlyA1 ALA 79 H -0.06 0.39 -0.34 -0.55 8.40 7.84 2nlyA1 ALA 79 HA -0.02 0.02 0.61 -0.75 4.34 4.19 2nlyA1 ALA 79 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 2nlyA1 GLY 80 H -0.07 0.29 -0.61 -0.55 8.43 7.49 2nlyA1 GLY 80 HA2 -0.05 0.02 0.25 -0.51 4.01 3.72 2nlyA1 GLY 80 HA3 -0.03 0.01 0.23 -0.51 4.01 3.71 2nlyA1 LEU 81 H -0.05 0.64 0.05 -0.55 8.37 8.45 2nlyA1 LEU 81 HA -0.01 0.10 0.85 -0.75 4.35 4.53 2nlyA1 LEU 81 HB2 -0.06 -0.06 0.00 -0.04 1.64 1.47 2nlyA1 LEU 81 HB3 -0.05 0.03 0.02 -0.04 1.64 1.60 2nlyA1 LEU 81 HG -0.01 0.13 -0.25 -0.04 1.64 1.47 2nlyA1 LEU 81 HD13 0.01 -0.06 -0.06 -0.04 0.93 0.78 2nlyA1 LEU 81 HD23 0.03 0.05 0.08 -0.04 0.89 1.00 2nlyA1 GLU 82 H -0.00 0.13 0.20 -0.55 8.60 8.38 2nlyA1 GLU 82 HA 0.01 0.17 0.53 -0.75 4.29 4.25 2nlyA1 GLU 82 HB2 0.04 0.05 0.14 -0.04 2.09 2.27 2nlyA1 GLU 82 HB3 0.04 -0.14 0.05 -0.04 1.99 1.89 2nlyA1 GLU 82 HG2 0.11 -0.01 -0.07 -0.04 2.34 2.33 2nlyA1 GLU 82 HG3 0.08 0.14 0.10 -0.04 2.34 2.62 2nlyA1 VAL 83 H 0.03 0.29 0.21 -0.55 8.24 8.22 2nlyA1 VAL 83 HA -0.06 0.23 0.97 -0.75 4.13 4.51 2nlyA1 VAL 83 HB 0.05 0.06 -0.10 -0.04 2.12 2.09 2nlyA1 VAL 83 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 2nlyA1 VAL 83 HG23 -0.03 0.06 -0.17 -0.04 0.95 0.77 2nlyA1 ILE 84 H -0.03 0.80 0.43 -0.55 8.25 8.90 2nlyA1 ILE 84 HA -0.07 0.14 0.94 -0.75 4.18 4.43 2nlyA1 ILE 84 HB -0.02 0.04 -0.47 -0.04 1.89 1.40 2nlyA1 ILE 84 HG12 0.04 0.03 -0.33 -0.04 1.49 1.18 2nlyA1 ILE 84 HG13 0.05 0.04 -0.62 -0.04 1.21 0.64 2nlyA1 ILE 84 HG23 0.12 -0.01 -0.38 -0.04 0.93 0.62 2nlyA1 ILE 84 HD13 0.14 -0.02 -0.36 -0.04 0.88 0.60 2nlyA1 VAL 85 H -0.17 0.56 0.39 -0.55 8.24 8.47 2nlyA1 VAL 85 HA -0.16 0.19 0.52 -0.75 4.13 3.93 2nlyA1 VAL 85 HB -0.45 -0.05 0.23 -0.04 2.12 1.80 2nlyA1 VAL 85 HG13 -0.32 -0.02 -0.19 -0.04 0.97 0.41 2nlyA1 VAL 85 HG23 -0.78 0.04 -0.03 -0.04 0.95 0.13 2nlyA1 HIS 86 H 0.01 0.97 0.12 -0.55 8.41 8.97 2nlyA1 HIS 86 HA -0.00 0.12 0.79 -0.75 4.63 4.79 2nlyA1 HIS 86 HB2 0.02 -0.10 -0.49 -0.04 3.26 2.65 2nlyA1 HIS 86 HB3 -0.03 0.01 -0.49 -0.04 3.20 2.65 2nlyA1 HIS 86 HD2 -0.11 0.02 -0.03 -0.04 6.97 6.80 2nlyA1 HIS 86 HE1 0.19 0.09 -0.17 -0.04 7.75 7.81 2nlyA1 MET 87 H -0.13 0.83 0.23 -0.55 8.47 8.85 2nlyA1 MET 87 HA -0.12 0.20 0.50 -0.75 4.52 4.35 2nlyA1 MET 87 HB2 -0.10 0.01 0.00 -0.04 2.15 2.03 2nlyA1 MET 87 HB3 -0.05 -0.04 0.12 -0.04 2.03 2.02 2nlyA1 MET 87 HG2 -0.01 -0.03 -0.09 -0.04 2.63 2.46 2nlyA1 MET 87 HG3 -0.01 0.03 -0.25 -0.04 2.56 2.28 2nlyA1 MET 87 HE3 0.08 0.01 -0.09 -0.04 2.10 2.06 2nlyA1 PRO 88 HA 0.14 0.12 0.64 -0.51 4.44 4.83 2nlyA1 PRO 88 HB2 0.07 -0.07 0.09 -0.04 2.28 2.33 2nlyA1 PRO 88 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 2nlyA1 PRO 88 HG2 0.05 -0.05 0.17 -0.04 2.03 2.16 2nlyA1 PRO 88 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 2nlyA1 PRO 88 HD2 -0.05 0.09 0.28 -0.04 3.68 3.95 2nlyA1 PRO 88 HD3 -0.11 0.40 0.43 -0.04 3.65 4.33 2nlyA1 LEU 89 H 0.03 0.70 0.37 -0.55 8.37 8.93 2nlyA1 LEU 89 HA 0.03 0.18 0.91 -0.75 4.35 4.71 2nlyA1 LEU 89 HB2 0.00 -0.13 -0.04 -0.04 1.64 1.44 2nlyA1 LEU 89 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 2nlyA1 LEU 89 HG -0.00 0.13 -0.10 -0.04 1.64 1.63 2nlyA1 LEU 89 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 2nlyA1 LEU 89 HD23 0.01 -0.01 -0.39 -0.04 0.89 0.46 2nlyA1 GLU 90 H 0.02 0.43 0.25 -0.55 8.60 8.75 2nlyA1 GLU 90 HA 0.02 0.12 0.54 -0.75 4.29 4.21 2nlyA1 GLU 90 HB2 0.02 0.07 0.22 -0.04 2.09 2.35 2nlyA1 GLU 90 HB3 0.01 -0.08 0.11 -0.04 1.99 2.00 2nlyA1 GLU 90 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 2nlyA1 GLU 90 HG3 0.01 0.18 0.10 -0.04 2.34 2.59 2nlyA1 PRO 91 HA -0.01 -0.14 0.76 -0.51 4.44 4.55 2nlyA1 PRO 91 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 2nlyA1 PRO 91 HB3 -0.03 0.03 0.22 -0.04 2.02 2.20 2nlyA1 PRO 91 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 2nlyA1 PRO 91 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2nlyA1 PRO 91 HD2 0.01 0.11 0.41 -0.04 3.68 4.17 2nlyA1 PRO 91 HD3 -0.01 0.25 0.32 -0.04 3.65 4.17 2nlyA1 LYS 92 H 0.00 0.15 0.04 -0.55 8.42 8.07 2nlyA1 LYS 92 HA 0.00 0.19 0.51 -0.75 4.32 4.26 2nlyA1 PRO 101 HA 0.05 -0.18 0.15 -0.51 4.44 3.95 2nlyA1 PRO 101 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 2nlyA1 PRO 101 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 2nlyA1 PRO 101 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 2nlyA1 PRO 101 HG3 0.04 -0.03 0.03 -0.04 2.03 2.03 2nlyA1 PRO 101 HD2 0.04 0.02 0.01 -0.04 3.68 3.70 2nlyA1 PRO 101 HD3 0.04 -0.02 0.02 -0.04 3.65 3.66 2nlyA1 SER 102 H 0.11 0.25 -0.03 -0.55 8.46 8.25 2nlyA1 SER 102 HA -0.02 0.14 0.17 -0.75 4.49 4.03 2nlyA1 SER 102 HB2 -0.15 -0.00 0.18 -0.04 3.95 3.94 2nlyA1 SER 102 HB3 -0.20 0.00 0.15 -0.04 3.93 3.84 2nlyA1 GLY 103 H 0.05 0.00 -0.23 -0.55 8.43 7.71 2nlyA1 GLY 103 HA2 0.10 0.22 0.62 -0.51 4.01 4.44 2nlyA1 GLY 103 HA3 0.07 -0.00 0.27 -0.51 4.01 3.83 2nlyA1 ILE 104 H 0.05 0.67 0.26 -0.55 8.25 8.67 2nlyA1 ILE 104 HA 0.03 0.13 0.56 -0.75 4.18 4.15 2nlyA1 ILE 104 HB 0.03 -0.05 0.24 -0.04 1.89 2.07 2nlyA1 ILE 104 HG12 0.05 0.09 -0.00 -0.04 1.49 1.58 2nlyA1 ILE 104 HG13 0.04 -0.00 -0.06 -0.04 1.21 1.14 2nlyA1 ILE 104 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2nlyA1 ILE 104 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 2nlyA1 THR 105 H 0.02 0.26 0.19 -0.55 8.28 8.20 2nlyA1 THR 105 HA 0.02 0.13 0.90 -0.75 4.39 4.68 2nlyA1 THR 105 HB 0.01 -0.14 -0.02 -0.04 4.32 4.13 2nlyA1 THR 105 HG23 0.02 0.03 -0.14 -0.04 1.22 1.08 2nlyA1 SER 106 H 0.01 0.18 0.12 -0.55 8.46 8.23 2nlyA1 SER 106 HA 0.01 0.07 0.32 -0.75 4.49 4.14 2nlyA1 SER 106 HB2 0.01 0.06 -0.08 -0.04 3.95 3.90 2nlyA1 SER 106 HB3 0.01 0.05 0.05 -0.04 3.93 3.99 2nlyA1 ASN 107 H 0.01 0.01 -0.40 -0.55 8.53 7.60 2nlyA1 ASN 107 HA 0.00 0.19 0.49 -0.75 4.76 4.69 2nlyA1 ASN 107 HB2 0.00 0.03 0.11 -0.04 2.88 2.98 2nlyA1 ASN 107 HB3 0.00 0.01 0.01 -0.04 2.79 2.78 2nlyA1 ASN 107 HD21 0.00 0.02 -0.03 -0.04 7.03 6.97 2nlyA1 ASN 107 HD22 0.00 0.03 -0.02 -0.04 7.74 7.72 2nlyA1 LEU 108 H 0.01 0.32 -0.40 -0.55 8.37 7.75 2nlyA1 LEU 108 HA 0.01 0.09 0.73 -0.75 4.35 4.42 2nlyA1 LEU 108 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 2nlyA1 LEU 108 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2nlyA1 LEU 108 HG 0.01 -0.12 -0.02 -0.04 1.64 1.47 2nlyA1 LEU 108 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 2nlyA1 LEU 108 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2nlyA1 SER 109 H 0.00 0.11 0.16 -0.55 8.46 8.18 2nlyA1 SER 109 HA 0.00 0.16 0.62 -0.75 4.49 4.52 2nlyA1 SER 109 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2nlyA1 SER 109 HB3 0.00 0.14 0.15 -0.04 3.93 4.19 2nlyA1 VAL 110 H 0.01 0.21 0.13 -0.55 8.24 8.04 2nlyA1 VAL 110 HA 0.01 0.10 0.47 -0.75 4.13 3.96 2nlyA1 VAL 110 HB 0.01 -0.03 0.16 -0.04 2.12 2.22 2nlyA1 VAL 110 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 2nlyA1 VAL 110 HG23 0.01 0.03 0.07 -0.04 0.95 1.01 2nlyA1 GLY 111 H 0.01 0.08 -0.18 -0.55 8.43 7.79 2nlyA1 GLY 111 HA2 0.01 0.11 0.30 -0.51 4.01 3.92 2nlyA1 GLY 111 HA3 0.01 0.07 0.25 -0.51 4.01 3.82 2nlyA1 GLU 112 H 0.01 0.02 -0.18 -0.55 8.60 7.90 2nlyA1 GLU 112 HA 0.01 0.08 0.51 -0.75 4.29 4.13 2nlyA1 GLU 112 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2nlyA1 GLU 112 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 2nlyA1 GLU 112 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 2nlyA1 GLU 112 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2nlyA1 VAL 113 H 0.02 0.45 -0.31 -0.55 8.24 7.85 2nlyA1 VAL 113 HA 0.03 0.03 0.35 -0.75 4.13 3.80 2nlyA1 VAL 113 HB 0.02 0.09 0.15 -0.04 2.12 2.35 2nlyA1 VAL 113 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 2nlyA1 VAL 113 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 2nlyA1 LYS 114 H 0.02 0.54 0.01 -0.55 8.42 8.45 2nlyA1 LYS 114 HA 0.05 0.05 0.36 -0.75 4.32 4.02 2nlyA1 LYS 114 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 2nlyA1 LYS 114 HB3 0.02 0.01 0.03 -0.04 1.79 1.82 2nlyA1 LYS 114 HG2 0.02 0.14 0.05 -0.04 1.46 1.63 2nlyA1 LYS 114 HG3 0.02 0.01 0.08 -0.04 1.46 1.54 2nlyA1 LYS 114 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.53 2nlyA1 LYS 114 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2nlyA1 LYS 114 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 2nlyA1 LYS 114 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 2nlyA1 SER 115 H 0.03 0.42 -0.30 -0.55 8.46 8.06 2nlyA1 SER 115 HA 0.03 0.02 0.39 -0.75 4.49 4.19 2nlyA1 SER 115 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 2nlyA1 SER 115 HB3 0.01 0.07 0.17 -0.04 3.93 4.15 2nlyA1 ARG 116 H 0.04 0.56 -0.04 -0.55 8.46 8.47 2nlyA1 ARG 116 HA 0.09 -0.01 0.49 -0.75 4.34 4.15 2nlyA1 ARG 116 HB2 0.06 0.14 0.22 -0.04 1.90 2.28 2nlyA1 ARG 116 HB3 0.11 -0.03 -0.04 -0.04 1.80 1.80 2nlyA1 ARG 116 HG2 0.07 0.29 0.03 -0.04 1.67 2.02 2nlyA1 ARG 116 HG3 0.00 -0.09 0.08 -0.04 1.67 1.61 2nlyA1 ARG 116 HD2 0.00 -0.08 0.00 -0.04 3.22 3.11 2nlyA1 ARG 116 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 2nlyA1 VAL 117 H 0.09 0.59 -0.18 -0.55 8.24 8.19 2nlyA1 VAL 117 HA 0.11 0.00 0.49 -0.75 4.13 3.97 2nlyA1 VAL 117 HB 0.11 0.07 0.10 -0.04 2.12 2.35 2nlyA1 VAL 117 HG13 0.23 0.00 -0.08 -0.04 0.97 1.08 2nlyA1 VAL 117 HG23 0.07 0.03 -0.03 -0.04 0.95 0.97 2nlyA1 ARG 118 H 0.11 0.74 0.05 -0.55 8.46 8.80 2nlyA1 ARG 118 HA 0.14 0.04 0.52 -0.75 4.34 4.28 2nlyA1 ARG 118 HB2 0.06 0.11 0.18 -0.04 1.90 2.21 2nlyA1 ARG 118 HB3 0.05 -0.05 -0.00 -0.04 1.80 1.76 2nlyA1 ARG 118 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 2nlyA1 ARG 118 HG3 0.04 0.03 0.08 -0.04 1.67 1.78 2nlyA1 ARG 118 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.04 2nlyA1 ARG 118 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2nlyA1 LYS 119 H 0.15 0.50 -0.29 -0.55 8.42 8.23 2nlyA1 LYS 119 HA 0.14 0.05 0.49 -0.75 4.32 4.25 2nlyA1 LYS 119 HB2 0.26 0.14 0.13 -0.04 1.87 2.36 2nlyA1 LYS 119 HB3 0.27 -0.08 0.04 -0.04 1.79 1.98 2nlyA1 LYS 119 HG2 0.06 -0.05 0.00 -0.04 1.46 1.44 2nlyA1 LYS 119 HG3 0.07 0.11 0.02 -0.04 1.46 1.61 2nlyA1 LYS 119 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 2nlyA1 LYS 119 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.51 2nlyA1 LYS 119 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2nlyA1 LYS 119 HE3 0.01 0.00 -0.11 -0.04 2.99 2.84 2nlyA1 ALA 120 H 0.18 0.41 -0.17 -0.55 8.40 8.27 2nlyA1 ALA 120 HA -0.38 -0.04 0.45 -0.75 4.34 3.62 2nlyA1 ALA 120 HB3 -0.19 0.03 0.13 -0.04 1.41 1.34 2nlyA1 PHE 121 H 0.19 0.50 -0.10 -0.55 8.34 8.38 2nlyA1 PHE 121 HA -0.06 0.05 0.43 -0.75 4.62 4.28 2nlyA1 PHE 121 HB2 -0.02 0.07 0.11 -0.04 3.15 3.27 2nlyA1 PHE 121 HB3 -0.04 0.04 -0.06 -0.04 3.06 2.96 2nlyA1 PHE 121 HD2 -0.04 0.14 -0.04 -0.04 7.28 7.29 2nlyA1 PHE 121 HE2 -0.07 -0.04 -0.19 -0.04 7.38 7.05 2nlyA1 PHE 121 HZ -0.07 -0.04 -0.22 -0.04 7.32 6.95 2nlyA1 ASP 122 H 0.13 0.40 -0.28 -0.55 8.40 8.10 2nlyA1 ASP 122 HA 0.04 0.04 0.36 -0.75 4.63 4.32 2nlyA1 ASP 122 HB2 0.09 0.06 0.14 -0.04 2.71 2.95 2nlyA1 ASP 122 HB3 0.05 -0.08 0.00 -0.04 2.70 2.63 2nlyA1 ASP 123 H 0.01 0.32 -0.56 -0.55 8.40 7.62 2nlyA1 ASP 123 HA 0.02 -0.00 0.35 -0.75 4.63 4.24 2nlyA1 ASP 123 HB2 0.10 0.16 0.14 -0.04 2.71 3.06 2nlyA1 ASP 123 HB3 -0.21 0.06 0.12 -0.04 2.70 2.63 2nlyA1 ILE 124 H -0.07 0.42 -0.29 -0.55 8.25 7.76 2nlyA1 ILE 124 HA -0.05 0.07 0.77 -0.75 4.18 4.22 2nlyA1 ILE 124 HB -0.14 0.03 0.12 -0.04 1.89 1.86 2nlyA1 ILE 124 HG12 -0.21 0.17 -0.05 -0.04 1.49 1.34 2nlyA1 ILE 124 HG13 -0.17 -0.03 -0.08 -0.04 1.21 0.89 2nlyA1 ILE 124 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 2nlyA1 ILE 124 HD13 -0.11 -0.00 -0.37 -0.04 0.88 0.37 2nlyA1 PRO 125 HA -0.21 0.10 0.48 -0.51 4.44 4.30 2nlyA1 PRO 125 HB2 -0.95 0.02 -0.05 -0.04 2.28 1.26 2nlyA1 PRO 125 HB3 -0.33 0.02 0.09 -0.04 2.02 1.76 2nlyA1 PRO 125 HG2 0.05 -0.01 -0.01 -0.04 2.03 2.02 2nlyA1 PRO 125 HG3 -0.04 -0.01 0.06 -0.04 2.03 2.00 2nlyA1 PRO 125 HD2 -0.01 0.05 0.24 -0.04 3.68 3.91 2nlyA1 PRO 125 HD3 -0.05 0.19 -0.11 -0.04 3.65 3.65 2nlyA1 TYR 126 H -0.33 0.14 0.15 -0.55 8.29 7.70 2nlyA1 TYR 126 HA 0.01 0.01 0.34 -0.75 4.56 4.16 2nlyA1 TYR 126 HB2 -0.02 0.19 0.07 -0.04 3.06 3.26 2nlyA1 TYR 126 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.02 2nlyA1 TYR 126 HD2 -0.01 0.11 -0.17 -0.04 7.15 7.04 2nlyA1 TYR 126 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 2nlyA1 ALA 127 H 0.03 0.31 -0.70 -0.55 8.40 7.49 2nlyA1 ALA 127 HA 0.01 0.19 0.41 -0.75 4.34 4.20 2nlyA1 ALA 127 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2nlyA1 VAL 128 H -0.04 0.36 0.44 -0.55 8.24 8.46 2nlyA1 VAL 128 HA -0.05 0.28 0.94 -0.75 4.13 4.55 2nlyA1 VAL 128 HB -0.03 -0.02 0.19 -0.04 2.12 2.22 2nlyA1 VAL 128 HG13 0.05 0.07 0.03 -0.04 0.97 1.08 2nlyA1 VAL 128 HG23 0.03 -0.01 0.00 -0.04 0.95 0.94 2nlyA1 GLY 129 H -0.15 0.18 0.18 -0.55 8.43 8.10 2nlyA1 GLY 129 HA2 -0.47 0.20 0.58 -0.51 4.01 3.82 2nlyA1 GLY 129 HA3 -1.27 -0.03 0.28 -0.51 4.01 2.48 2nlyA1 LEU 130 H 0.01 0.45 0.26 -0.55 8.37 8.55 2nlyA1 LEU 130 HA -0.08 0.10 1.03 -0.75 4.35 4.65 2nlyA1 LEU 130 HB2 0.01 0.06 -0.16 -0.04 1.64 1.51 2nlyA1 LEU 130 HB3 0.09 0.04 0.01 -0.04 1.64 1.74 2nlyA1 LEU 130 HG -0.08 0.02 0.06 -0.04 1.64 1.60 2nlyA1 LEU 130 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2nlyA1 LEU 130 HD23 0.04 -0.03 -0.31 -0.04 0.89 0.54 2nlyA1 ASN 131 H 0.02 0.70 0.41 -0.55 8.53 9.12 2nlyA1 ASN 131 HA 0.12 0.25 0.91 -0.75 4.76 5.29 2nlyA1 ASN 131 HB2 0.15 -0.00 -0.20 -0.04 2.88 2.79 2nlyA1 ASN 131 HB3 0.31 -0.09 -0.04 -0.04 2.79 2.93 2nlyA1 ASN 131 HD21 0.15 -0.01 -0.13 -0.04 7.03 7.00 2nlyA1 ASN 131 HD22 0.22 -0.06 -0.19 -0.04 7.74 7.67 2nlyA1 ASN 132 H 0.08 0.18 0.24 -0.55 8.53 8.49 2nlyA1 ASN 132 HA -0.03 0.21 0.83 -0.75 4.76 5.01 2nlyA1 ASN 132 HB2 0.01 0.09 -0.05 -0.04 2.88 2.89 2nlyA1 ASN 132 HB3 0.03 -0.01 0.03 -0.04 2.79 2.79 2nlyA1 ASN 132 HD21 0.06 0.06 0.16 -0.04 7.03 7.27 2nlyA1 ASN 132 HD22 0.03 0.58 0.07 -0.04 7.74 8.38 2nlyA1 HIS 133 H -0.16 0.85 0.17 -0.55 8.41 8.72 2nlyA1 HIS 133 HA -0.16 0.02 0.69 -0.75 4.63 4.43 2nlyA1 HIS 133 HB2 -1.23 -0.01 -0.26 -0.04 3.26 1.72 2nlyA1 HIS 133 HB3 -0.27 -0.02 -0.29 -0.04 3.20 2.57 2nlyA1 HIS 133 HD2 -0.02 -0.05 -0.03 -0.04 6.97 6.83 2nlyA1 HIS 133 HE1 0.12 -0.01 -0.03 -0.04 7.75 7.78 2nlyA1 MET 134 H -0.16 0.14 0.14 -0.55 8.47 8.05 2nlyA1 MET 134 HA -0.09 0.03 0.32 -0.75 4.52 4.03 2nlyA1 MET 134 HB2 -0.34 -0.01 0.04 -0.04 2.15 1.80 2nlyA1 MET 134 HB3 -0.15 0.35 0.31 -0.04 2.03 2.49 2nlyA1 MET 134 HG2 -0.09 0.06 0.12 -0.04 2.63 2.68 2nlyA1 MET 134 HG3 -0.05 -0.19 0.17 -0.04 2.56 2.44 2nlyA1 MET 134 HE3 -0.03 0.00 0.09 -0.04 2.10 2.11 2nlyA1 GLY 135 H -0.04 0.15 -0.01 -0.55 8.43 7.98 2nlyA1 GLY 135 HA2 -0.00 0.15 0.02 -0.51 4.01 3.67 2nlyA1 GLY 135 HA3 -0.00 0.16 0.40 -0.51 4.01 4.06 2nlyA1 SER 136 H -0.01 0.03 0.01 -0.55 8.46 7.95 2nlyA1 SER 136 HA 0.02 0.14 0.22 -0.75 4.49 4.12 2nlyA1 SER 136 HB2 0.00 -0.30 0.22 -0.04 3.95 3.83 2nlyA1 SER 136 HB3 0.01 0.08 -0.07 -0.04 3.93 3.92 2nlyA1 LYS 137 H 0.01 0.17 -0.45 -0.55 8.42 7.59 2nlyA1 LYS 137 HA 0.02 0.21 0.33 -0.75 4.32 4.12 2nlyA1 LYS 137 HB2 0.01 -0.02 -0.27 -0.04 1.87 1.55 2nlyA1 LYS 137 HB3 0.01 0.11 -0.31 -0.04 1.79 1.56 2nlyA1 LYS 137 HG2 0.01 -0.02 -0.48 -0.04 1.46 0.92 2nlyA1 LYS 137 HG3 0.01 0.03 -0.09 -0.04 1.46 1.36 2nlyA1 LYS 137 HD2 0.01 0.19 -0.13 -0.04 1.69 1.72 2nlyA1 LYS 137 HD3 0.01 -0.10 -0.12 -0.04 1.68 1.43 2nlyA1 LYS 137 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2nlyA1 LYS 137 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2nlyA1 ILE 138 H 0.01 0.16 -0.05 -0.55 8.25 7.82 2nlyA1 ILE 138 HA 0.01 0.06 0.40 -0.75 4.18 3.90 2nlyA1 ILE 138 HB 0.01 0.05 0.06 -0.04 1.89 1.97 2nlyA1 ILE 138 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 2nlyA1 ILE 138 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 2nlyA1 ILE 138 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2nlyA1 ILE 138 HD13 0.01 -0.03 -0.23 -0.04 0.88 0.60 2nlyA1 VAL 139 H 0.02 0.26 -0.61 -0.55 8.24 7.36 2nlyA1 VAL 139 HA 0.02 0.11 0.39 -0.75 4.13 3.90 2nlyA1 VAL 139 HB 0.02 0.34 -0.00 -0.04 2.12 2.44 2nlyA1 VAL 139 HG13 0.03 -0.06 -0.09 -0.04 0.97 0.81 2nlyA1 VAL 139 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 2nlyA1 GLU 140 H 0.02 0.27 -0.47 -0.55 8.60 7.87 2nlyA1 GLU 140 HA 0.02 0.20 0.81 -0.75 4.29 4.56 2nlyA1 GLU 140 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 2nlyA1 GLU 140 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.09 2nlyA1 GLU 140 HG2 0.06 0.15 -0.05 -0.04 2.34 2.47 2nlyA1 GLU 140 HG3 0.05 -0.05 -0.21 -0.04 2.34 2.09 2nlyA1 ASN 141 H 0.01 0.34 -0.50 -0.55 8.53 7.84 2nlyA1 ASN 141 HA 0.00 0.14 0.74 -0.75 4.76 4.89 2nlyA1 ASN 141 HB2 0.01 0.10 0.06 -0.04 2.88 3.00 2nlyA1 ASN 141 HB3 0.01 0.03 0.21 -0.04 2.79 3.00 2nlyA1 ASN 141 HD21 0.00 0.05 0.02 -0.04 7.03 7.07 2nlyA1 ASN 141 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 2nlyA1 GLU 142 H -0.00 0.26 0.12 -0.55 8.60 8.43 2nlyA1 GLU 142 HA -0.00 0.11 0.27 -0.75 4.29 3.92 2nlyA1 GLU 142 HB2 -0.00 0.10 0.05 -0.04 2.09 2.19 2nlyA1 GLU 142 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.06 2nlyA1 GLU 142 HG2 -0.00 -0.02 -0.18 -0.04 2.34 2.09 2nlyA1 GLU 142 HG3 -0.00 -0.02 -0.11 -0.04 2.34 2.16 2nlyA1 LYS 143 H 0.00 0.12 -0.01 -0.55 8.42 7.98 2nlyA1 LYS 143 HA 0.00 0.10 0.40 -0.75 4.32 4.06 2nlyA1 LYS 143 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 2nlyA1 LYS 143 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 2nlyA1 LYS 143 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.33 2nlyA1 LYS 143 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 2nlyA1 LYS 143 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2nlyA1 LYS 143 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2nlyA1 LYS 143 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 2nlyA1 LYS 143 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2nlyA1 ILE 144 H 0.01 0.11 -0.40 -0.55 8.25 7.43 2nlyA1 ILE 144 HA 0.01 0.06 0.30 -0.75 4.18 3.80 2nlyA1 ILE 144 HB 0.01 0.05 0.05 -0.04 1.89 1.96 2nlyA1 ILE 144 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2nlyA1 ILE 144 HG13 0.01 -0.11 -0.09 -0.04 1.21 0.98 2nlyA1 ILE 144 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 2nlyA1 ILE 144 HD13 0.01 0.05 -0.04 -0.04 0.88 0.85 2nlyA1 MET 145 H 0.01 0.55 0.02 -0.55 8.47 8.51 2nlyA1 MET 145 HA 0.02 0.03 0.50 -0.75 4.52 4.31 2nlyA1 MET 145 HB2 0.01 0.39 0.16 -0.04 2.15 2.66 2nlyA1 MET 145 HB3 0.00 0.01 -0.08 -0.04 2.03 1.92 2nlyA1 MET 145 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.58 2nlyA1 MET 145 HG3 0.01 -0.02 -0.07 -0.04 2.56 2.43 2nlyA1 MET 145 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 2nlyA1 ARG 146 H 0.01 0.48 -0.36 -0.55 8.46 8.04 2nlyA1 ARG 146 HA 0.01 0.06 0.37 -0.75 4.34 4.02 2nlyA1 ARG 146 HB2 0.00 0.14 0.09 -0.04 1.90 2.10 2nlyA1 ARG 146 HB3 0.01 0.04 0.15 -0.04 1.80 1.95 2nlyA1 ARG 146 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.49 2nlyA1 ARG 146 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 2nlyA1 ARG 146 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2nlyA1 ARG 146 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2nlyA1 ALA 147 H 0.01 0.41 -0.01 -0.55 8.40 8.26 2nlyA1 ALA 147 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 2nlyA1 ALA 147 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2nlyA1 ILE 148 H 0.03 0.38 -0.51 -0.55 8.25 7.60 2nlyA1 ILE 148 HA 0.05 -0.01 0.23 -0.75 4.18 3.70 2nlyA1 ILE 148 HB 0.04 0.07 0.11 -0.04 1.89 2.07 2nlyA1 ILE 148 HG12 0.05 -0.03 -0.06 -0.04 1.49 1.41 2nlyA1 ILE 148 HG13 0.04 0.05 -0.03 -0.04 1.21 1.23 2nlyA1 ILE 148 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 2nlyA1 ILE 148 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 2nlyA1 LEU 149 H 0.03 0.56 -0.09 -0.55 8.37 8.33 2nlyA1 LEU 149 HA 0.05 -0.01 0.29 -0.75 4.35 3.93 2nlyA1 LEU 149 HB2 0.02 0.09 0.11 -0.04 1.64 1.81 2nlyA1 LEU 149 HB3 0.03 0.03 -0.07 -0.04 1.64 1.59 2nlyA1 LEU 149 HG 0.04 -0.10 -0.05 -0.04 1.64 1.49 2nlyA1 LEU 149 HD13 0.01 0.00 -0.13 -0.04 0.93 0.76 2nlyA1 LEU 149 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 2nlyA1 GLU 150 H 0.02 0.64 -0.18 -0.55 8.60 8.54 2nlyA1 GLU 150 HA 0.00 0.02 0.49 -0.75 4.29 4.05 2nlyA1 GLU 150 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 2nlyA1 GLU 150 HB3 0.00 -0.05 -0.04 -0.04 1.99 1.87 2nlyA1 GLU 150 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2nlyA1 GLU 150 HG3 0.01 0.07 -0.04 -0.04 2.34 2.33 2nlyA1 VAL 151 H 0.02 0.48 -0.14 -0.55 8.24 8.06 2nlyA1 VAL 151 HA -0.03 0.02 0.52 -0.75 4.13 3.88 2nlyA1 VAL 151 HB 0.08 0.11 0.11 -0.04 2.12 2.38 2nlyA1 VAL 151 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.66 2nlyA1 VAL 151 HG23 0.03 0.02 0.09 -0.04 0.95 1.05 2nlyA1 VAL 152 H 0.04 0.44 -0.13 -0.55 8.24 8.04 2nlyA1 VAL 152 HA -0.12 -0.00 0.21 -0.75 4.13 3.47 2nlyA1 VAL 152 HB 0.05 0.11 0.05 -0.04 2.12 2.29 2nlyA1 VAL 152 HG13 0.07 0.02 -0.39 -0.04 0.97 0.64 2nlyA1 VAL 152 HG23 0.19 0.02 -0.12 -0.04 0.95 1.00 2nlyA1 LYS 153 H -0.01 0.57 -0.24 -0.55 8.42 8.19 2nlyA1 LYS 153 HA -0.02 0.12 0.51 -0.75 4.32 4.18 2nlyA1 LYS 153 HB2 0.01 0.07 0.06 -0.04 1.87 1.96 2nlyA1 LYS 153 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 2nlyA1 LYS 153 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2nlyA1 LYS 153 HG3 0.01 0.06 -0.10 -0.04 1.46 1.40 2nlyA1 LYS 153 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2nlyA1 LYS 153 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 2nlyA1 LYS 153 HE2 0.01 0.09 -0.00 -0.04 2.99 3.04 2nlyA1 LYS 153 HE3 0.02 -0.12 -0.05 -0.04 2.99 2.81 2nlyA1 GLU 154 H -0.06 0.59 -0.04 -0.55 8.60 8.54 2nlyA1 GLU 154 HA -0.06 -0.04 0.45 -0.75 4.29 3.89 2nlyA1 GLU 154 HB2 -0.09 0.16 0.18 -0.04 2.09 2.29 2nlyA1 GLU 154 HB3 -0.08 -0.08 0.02 -0.04 1.99 1.82 2nlyA1 GLU 154 HG2 -0.03 -0.07 0.07 -0.04 2.34 2.27 2nlyA1 GLU 154 HG3 -0.03 0.14 0.11 -0.04 2.34 2.51 2nlyA1 LYS 155 H -0.20 0.32 -0.80 -0.55 8.42 7.18 2nlyA1 LYS 155 HA -0.20 0.08 0.65 -0.75 4.32 4.10 2nlyA1 LYS 155 HB2 -0.66 0.07 -0.01 -0.04 1.87 1.23 2nlyA1 LYS 155 HB3 -0.57 -0.01 0.06 -0.04 1.79 1.23 2nlyA1 LYS 155 HG2 -0.44 0.12 -0.15 -0.04 1.46 0.95 2nlyA1 LYS 155 HG3 -1.26 -0.10 -0.11 -0.04 1.46 -0.05 2nlyA1 LYS 155 HD2 -0.26 -0.01 -0.05 -0.04 1.69 1.33 2nlyA1 LYS 155 HD3 -0.21 0.11 -0.12 -0.04 1.68 1.42 2nlyA1 LYS 155 HE2 -0.15 -0.04 -0.08 -0.04 2.99 2.68 2nlyA1 LYS 155 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.81 2nlyA1 ASN 156 H -0.09 0.63 -0.24 -0.55 8.53 8.28 2nlyA1 ASN 156 HA -0.03 0.03 0.38 -0.75 4.76 4.39 2nlyA1 ASN 156 HB2 -0.05 0.10 0.08 -0.04 2.88 2.97 2nlyA1 ASN 156 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.89 2nlyA1 ASN 156 HD21 -0.03 -0.07 -0.06 -0.04 7.03 6.82 2nlyA1 ASN 156 HD22 -0.05 0.03 -0.23 -0.04 7.74 7.45 2nlyA1 ALA 157 H -0.10 0.51 -0.07 -0.55 8.40 8.18 2nlyA1 ALA 157 HA -0.13 0.31 0.92 -0.75 4.34 4.69 2nlyA1 ALA 157 HB3 -0.12 -0.05 -0.17 -0.04 1.41 1.02 2nlyA1 PHE 158 H -0.71 0.25 0.33 -0.55 8.34 7.65 2nlyA1 PHE 158 HA 0.06 0.29 0.88 -0.75 4.62 5.10 2nlyA1 PHE 158 HB2 0.05 0.04 -0.01 -0.04 3.15 3.19 2nlyA1 PHE 158 HB3 0.04 0.03 0.01 -0.04 3.06 3.09 2nlyA1 PHE 158 HD2 0.04 0.03 -0.31 -0.04 7.28 7.00 2nlyA1 PHE 158 HE2 0.03 -0.06 -0.19 -0.04 7.38 7.12 2nlyA1 PHE 158 HZ 0.03 -0.13 -0.24 -0.04 7.32 6.93 2nlyA1 ILE 159 H 0.38 0.64 0.28 -0.55 8.25 9.00 2nlyA1 ILE 159 HA 0.24 0.15 1.02 -0.75 4.18 4.84 2nlyA1 ILE 159 HB 0.14 0.02 -0.21 -0.04 1.89 1.81 2nlyA1 ILE 159 HG12 0.12 -0.11 -0.35 -0.04 1.49 1.11 2nlyA1 ILE 159 HG13 0.13 0.10 -0.03 -0.04 1.21 1.37 2nlyA1 ILE 159 HG23 0.19 0.03 -0.08 -0.04 0.93 1.03 2nlyA1 ILE 159 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.73 2nlyA1 ILE 160 H 0.20 0.64 0.33 -0.55 8.25 8.88 2nlyA1 ILE 160 HA 0.13 0.33 1.07 -0.75 4.18 4.96 2nlyA1 ILE 160 HB 0.14 -0.10 0.02 -0.04 1.89 1.91 2nlyA1 ILE 160 HG12 0.31 -0.04 -0.33 -0.04 1.49 1.39 2nlyA1 ILE 160 HG13 0.13 -0.06 -0.23 -0.04 1.21 1.00 2nlyA1 ILE 160 HG23 0.05 -0.02 -0.43 -0.04 0.93 0.49 2nlyA1 ILE 160 HD13 -0.09 0.04 -0.24 -0.04 0.88 0.55 2nlyA1 ASP 161 H 0.11 0.81 0.31 -0.55 8.40 9.09 2nlyA1 ASP 161 HA 0.07 0.05 0.68 -0.75 4.63 4.67 2nlyA1 ASP 161 HB2 0.07 0.06 0.03 -0.04 2.71 2.83 2nlyA1 ASP 161 HB3 0.07 -0.01 0.20 -0.04 2.70 2.91 2nlyA1 SER 162 H 0.08 0.24 0.19 -0.55 8.46 8.43 2nlyA1 SER 162 HA 0.02 0.05 0.67 -0.75 4.49 4.48 2nlyA1 SER 162 HB2 0.19 -0.00 0.11 -0.04 3.95 4.21 2nlyA1 SER 162 HB3 0.13 0.01 0.05 -0.04 3.93 4.08 2nlyA1 GLY 163 H -0.05 0.18 0.08 -0.55 8.43 8.09 2nlyA1 GLY 163 HA2 0.03 0.00 -0.04 -0.51 4.01 3.50 2nlyA1 GLY 163 HA3 -0.00 0.12 0.30 -0.51 4.01 3.92 2nlyA1 THR 164 H 0.08 0.35 0.27 -0.55 8.28 8.43 2nlyA1 THR 164 HA 0.12 0.03 0.40 -0.75 4.39 4.19 2nlyA1 THR 164 HB 0.05 0.05 -0.02 -0.04 4.32 4.36 2nlyA1 THR 164 HG23 0.02 -0.09 -0.17 -0.04 1.22 0.95 2nlyA1 SER 165 H 0.04 0.15 -0.19 -0.55 8.46 7.92 2nlyA1 SER 165 HA 0.01 0.12 0.26 -0.75 4.49 4.14 2nlyA1 SER 165 HB2 0.03 -0.00 0.14 -0.04 3.95 4.07 2nlyA1 SER 165 HB3 0.03 0.16 -0.20 -0.04 3.93 3.88 2nlyA1 PRO 166 HA -0.12 0.11 0.13 -0.51 4.44 4.06 2nlyA1 PRO 166 HB2 -0.42 0.08 -0.02 -0.04 2.28 1.89 2nlyA1 PRO 166 HB3 -0.11 0.05 0.11 -0.04 2.02 2.04 2nlyA1 PRO 166 HG2 0.04 0.10 -0.04 -0.04 2.03 2.08 2nlyA1 PRO 166 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2nlyA1 PRO 166 HD2 0.12 -0.91 -0.12 -0.04 3.68 2.73 2nlyA1 PRO 166 HD3 0.07 0.23 -0.43 -0.04 3.65 3.48 2nlyA1 HIS 167 H 0.03 0.13 -0.09 -0.55 8.41 7.94 2nlyA1 HIS 167 HA 0.00 0.15 0.39 -0.75 4.63 4.42 2nlyA1 HIS 167 HB2 -0.00 -0.02 0.22 -0.04 3.26 3.43 2nlyA1 HIS 167 HB3 -0.00 0.05 0.16 -0.04 3.20 3.36 2nlyA1 HIS 167 HD2 0.00 0.04 0.00 -0.04 6.97 6.97 2nlyA1 HIS 167 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.64 2nlyA1 SER 168 H 0.03 0.16 0.13 -0.55 8.46 8.23 2nlyA1 SER 168 HA 0.04 0.08 0.48 -0.75 4.49 4.34 2nlyA1 SER 168 HB2 0.02 0.35 0.23 -0.04 3.95 4.51 2nlyA1 SER 168 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 2nlyA1 LEU 169 H 0.01 0.46 0.28 -0.55 8.37 8.57 2nlyA1 LEU 169 HA -0.01 0.18 0.69 -0.75 4.35 4.46 2nlyA1 LEU 169 HB2 -0.00 0.06 0.01 -0.04 1.64 1.67 2nlyA1 LEU 169 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.56 2nlyA1 LEU 169 HG 0.01 0.13 0.06 -0.04 1.64 1.80 2nlyA1 LEU 169 HD13 -0.00 -0.03 -0.28 -0.04 0.93 0.58 2nlyA1 LEU 169 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2nlyA1 ILE 170 H -0.02 0.05 -0.12 -0.55 8.25 7.60 2nlyA1 ILE 170 HA -0.05 0.04 0.21 -0.75 4.18 3.62 2nlyA1 ILE 170 HB -0.03 0.00 0.03 -0.04 1.89 1.85 2nlyA1 ILE 170 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 2nlyA1 ILE 170 HG13 0.00 -0.09 0.05 -0.04 1.21 1.13 2nlyA1 ILE 170 HG23 -0.03 0.03 -0.25 -0.04 0.93 0.63 2nlyA1 ILE 170 HD13 0.03 0.00 -0.04 -0.04 0.88 0.84 2nlyA1 PRO 171 HA -1.15 0.13 0.30 -0.51 4.44 3.22 2nlyA1 PRO 171 HB2 -0.14 0.01 -0.01 -0.04 2.28 2.10 2nlyA1 PRO 171 HB3 -0.26 0.09 -0.00 -0.04 2.02 1.81 2nlyA1 PRO 171 HG2 -0.05 0.07 -0.03 -0.04 2.03 1.99 2nlyA1 PRO 171 HG3 -0.11 0.04 -0.04 -0.04 2.03 1.87 2nlyA1 PRO 171 HD2 -0.08 0.28 -0.35 -0.04 3.68 3.50 2nlyA1 PRO 171 HD3 -0.08 -0.04 -0.06 -0.04 3.65 3.43 2nlyA1 GLN 172 H -0.12 0.16 -0.22 -0.55 8.47 7.74 2nlyA1 GLN 172 HA -0.06 0.07 0.41 -0.75 4.36 4.02 2nlyA1 GLN 172 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.15 2nlyA1 GLN 172 HB3 -0.04 0.09 0.14 -0.04 2.02 2.17 2nlyA1 GLN 172 HG2 -0.02 0.01 -0.26 -0.04 2.40 2.09 2nlyA1 GLN 172 HG3 -0.02 -0.00 -0.02 -0.04 2.39 2.31 2nlyA1 GLN 172 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2nlyA1 GLN 172 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2nlyA1 LEU 173 H -0.07 0.59 -0.06 -0.55 8.37 8.29 2nlyA1 LEU 173 HA -0.02 -0.02 0.40 -0.75 4.35 3.95 2nlyA1 LEU 173 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.57 2nlyA1 LEU 173 HB3 -0.01 -0.02 -0.09 -0.04 1.64 1.47 2nlyA1 LEU 173 HG -0.02 0.01 -0.02 -0.04 1.64 1.56 2nlyA1 LEU 173 HD13 -0.01 -0.05 -0.23 -0.04 0.93 0.60 2nlyA1 LEU 173 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2nlyA1 ALA 174 H -0.13 0.75 -0.06 -0.55 8.40 8.42 2nlyA1 ALA 174 HA 0.02 -0.06 0.44 -0.75 4.34 3.99 2nlyA1 ALA 174 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 2nlyA1 GLU 175 H -0.09 0.38 -0.22 -0.55 8.60 8.12 2nlyA1 GLU 175 HA 0.11 0.05 0.64 -0.75 4.29 4.33 2nlyA1 GLU 175 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 2nlyA1 GLU 175 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2nlyA1 GLU 175 HG2 0.07 -0.10 -0.00 -0.04 2.34 2.26 2nlyA1 GLU 175 HG3 0.06 -0.02 0.01 -0.04 2.34 2.36 2nlyA1 GLU 176 H -0.00 0.28 -0.14 -0.55 8.60 8.19 2nlyA1 GLU 176 HA 0.01 -0.02 0.40 -0.75 4.29 3.94 2nlyA1 GLU 176 HB2 0.00 -0.12 0.10 -0.04 2.09 2.03 2nlyA1 GLU 176 HB3 0.01 -0.11 -0.06 -0.04 1.99 1.79 2nlyA1 GLU 176 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.24 2nlyA1 GLU 176 HG3 -0.01 0.50 0.12 -0.04 2.34 2.91 2nlyA1 LEU 177 H 0.01 0.11 0.10 -0.55 8.37 8.05 2nlyA1 LEU 177 HA 0.02 0.01 0.60 -0.75 4.35 4.22 2nlyA1 LEU 177 HB2 0.02 0.11 0.08 -0.04 1.64 1.80 2nlyA1 LEU 177 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2nlyA1 LEU 177 HG 0.01 -0.04 0.06 -0.04 1.64 1.62 2nlyA1 LEU 177 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 2nlyA1 LEU 177 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 2nlyA1 GLU 178 H 0.02 0.03 -0.06 -0.55 8.60 8.05 2nlyA1 GLU 178 HA 0.05 0.44 0.64 -0.75 4.29 4.67 2nlyA1 GLU 178 HB2 0.03 -0.10 0.16 -0.04 2.09 2.14 2nlyA1 GLU 178 HB3 0.04 -0.02 0.13 -0.04 1.99 2.09 2nlyA1 GLU 178 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2nlyA1 GLU 178 HG3 0.03 0.18 -0.23 -0.04 2.34 2.28 2nlyA1 VAL 179 H 0.08 0.86 -0.21 -0.55 8.24 8.42 2nlyA1 VAL 179 HA 0.08 0.17 0.61 -0.75 4.13 4.24 2nlyA1 VAL 179 HB 0.09 -0.04 0.03 -0.04 2.12 2.16 2nlyA1 VAL 179 HG13 0.12 0.07 -0.21 -0.04 0.97 0.91 2nlyA1 VAL 179 HG23 0.04 -0.04 -0.20 -0.04 0.95 0.71 2nlyA1 PRO 180 HA 0.07 0.04 0.42 -0.51 4.44 4.46 2nlyA1 PRO 180 HB2 0.14 -0.06 0.02 -0.04 2.28 2.35 2nlyA1 PRO 180 HB3 0.01 -0.01 0.08 -0.04 2.02 2.07 2nlyA1 PRO 180 HG2 0.11 0.04 0.02 -0.04 2.03 2.16 2nlyA1 PRO 180 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2nlyA1 PRO 180 HD2 0.14 0.19 0.19 -0.04 3.68 4.16 2nlyA1 PRO 180 HD3 0.08 0.25 0.29 -0.04 3.65 4.23 2nlyA1 TYR 181 H -0.20 0.29 0.28 -0.55 8.29 8.10 2nlyA1 TYR 181 HA 0.08 0.33 0.98 -0.75 4.56 5.18 2nlyA1 TYR 181 HB2 0.05 -0.11 0.03 -0.04 3.06 2.98 2nlyA1 TYR 181 HB3 0.05 0.11 -0.24 -0.04 2.98 2.86 2nlyA1 TYR 181 HD2 0.02 0.07 -0.21 -0.04 7.15 6.99 2nlyA1 TYR 181 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 2nlyA1 ALA 182 H 0.14 0.41 0.42 -0.55 8.40 8.83 2nlyA1 ALA 182 HA -0.09 0.12 0.41 -0.75 4.34 4.03 2nlyA1 ALA 182 HB3 -0.12 0.06 0.02 -0.04 1.41 1.33 2nlyA1 THR 183 H 0.01 0.31 0.19 -0.55 8.28 8.24 2nlyA1 THR 183 HA 0.05 0.06 0.85 -0.75 4.39 4.60 2nlyA1 THR 183 HB 0.03 0.08 0.08 -0.04 4.32 4.46 2nlyA1 THR 183 HG23 0.01 0.04 0.08 -0.04 1.22 1.32 2nlyA1 ARG 184 H -0.02 0.57 0.37 -0.55 8.46 8.83 2nlyA1 ARG 184 HA -0.08 0.10 0.64 -0.75 4.34 4.24 2nlyA1 ARG 184 HB2 -0.17 0.01 0.04 -0.04 1.90 1.73 2nlyA1 ARG 184 HB3 -0.13 -0.35 0.29 -0.04 1.80 1.56 2nlyA1 ARG 184 HG2 -0.29 0.00 -0.58 -0.04 1.67 0.75 2nlyA1 ARG 184 HG3 -0.34 0.16 -0.35 -0.04 1.67 1.10 2nlyA1 ARG 184 HD2 -1.54 -0.27 -0.86 -0.04 3.22 0.51 2nlyA1 ARG 184 HD3 -0.72 -0.05 -0.20 -0.04 3.22 2.21 2nlyA1 SER 185 H -0.10 0.59 0.40 -0.55 8.46 8.81 2nlyA1 SER 185 HA -0.07 0.19 0.98 -0.75 4.49 4.84 2nlyA1 SER 185 HB2 -0.05 -0.06 0.14 -0.04 3.95 3.94 2nlyA1 SER 185 HB3 -0.04 0.01 0.07 -0.04 3.93 3.94 2nlyA1 ILE 186 H -0.09 0.00 0.22 -0.55 8.25 7.84 2nlyA1 ILE 186 HA -0.31 0.10 -0.19 -0.75 4.18 3.03 2nlyA1 ILE 186 HB 0.05 -0.03 0.24 -0.04 1.89 2.10 2nlyA1 ILE 186 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 2nlyA1 ILE 186 HG13 -0.01 0.07 -0.20 -0.04 1.21 1.03 2nlyA1 ILE 186 HG23 0.03 0.06 0.22 -0.04 0.93 1.20 2nlyA1 ILE 186 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 2nlyA1 PHE 187 H -1.69 0.09 0.13 -0.55 8.34 6.32 2nlyA1 PHE 187 HA 0.04 0.07 0.41 -0.75 4.62 4.38 2nlyA1 PHE 187 HB2 0.05 0.03 0.12 -0.04 3.15 3.31 2nlyA1 PHE 187 HB3 0.07 0.03 0.16 -0.04 3.06 3.29 2nlyA1 PHE 187 HD2 0.06 0.11 0.14 -0.04 7.28 7.55 2nlyA1 PHE 187 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 2nlyA1 PHE 187 HZ 0.07 0.01 -0.23 -0.04 7.32 7.13 2nlyA1 LEU 188 H 0.29 0.69 0.28 -0.55 8.37 9.08 2nlyA1 LEU 188 HA 0.11 0.20 0.70 -0.75 4.35 4.60 2nlyA1 LEU 188 HB2 0.10 0.10 -0.49 -0.04 1.64 1.31 2nlyA1 LEU 188 HB3 0.08 -0.04 -0.04 -0.04 1.64 1.60 2nlyA1 LEU 188 HG 0.05 -0.13 -0.26 -0.04 1.64 1.26 2nlyA1 LEU 188 HD13 0.04 0.01 -0.18 -0.04 0.93 0.76 2nlyA1 LEU 188 HD23 0.06 0.04 -0.21 -0.04 0.89 0.75 2nlyA1 ASP 189 H 0.18 0.37 -0.12 -0.55 8.40 8.29 2nlyA1 ASP 189 HA 0.10 0.10 0.24 -0.75 4.63 4.32 2nlyA1 ASP 189 HB2 0.19 -0.00 0.03 -0.04 2.71 2.89 2nlyA1 ASP 189 HB3 0.36 0.03 -0.14 -0.04 2.70 2.90 2nlyA1 ASN 190 H 0.04 0.21 0.15 -0.55 8.53 8.38 2nlyA1 ASN 190 HA -0.12 0.14 0.00 -0.75 4.76 4.03 2nlyA1 ASN 190 HB2 -0.08 -0.07 0.21 -0.04 2.88 2.91 2nlyA1 ASN 190 HB3 -0.04 0.29 0.19 -0.04 2.79 3.19 2nlyA1 ASN 190 HD21 0.02 0.03 -0.13 -0.04 7.03 6.91 2nlyA1 ASN 190 HD22 0.01 0.11 -0.09 -0.04 7.74 7.72 2nlyA1 THR 191 H -0.08 0.22 0.11 -0.55 8.28 7.98 2nlyA1 THR 191 HA -0.04 0.04 0.33 -0.75 4.39 3.97 2nlyA1 THR 191 HB -0.02 0.02 0.13 -0.04 4.32 4.41 2nlyA1 THR 191 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 2nlyA1 HIS 192 H 0.11 -0.02 -0.59 -0.55 8.41 7.36 2nlyA1 HIS 192 HA -0.02 0.20 0.81 -0.75 4.63 4.87 2nlyA1 HIS 192 HB2 -0.02 -0.03 -0.00 -0.04 3.26 3.16 2nlyA1 HIS 192 HB3 -0.01 0.02 0.15 -0.04 3.20 3.32 2nlyA1 HIS 192 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.92 2nlyA1 HIS 192 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 2nlyA1 SER 193 H 0.02 0.41 -0.00 -0.55 8.46 8.34 2nlyA1 SER 193 HA 0.04 0.07 0.25 -0.75 4.49 4.10 2nlyA1 SER 193 HB2 0.04 0.03 0.18 -0.04 3.95 4.16 2nlyA1 SER 193 HB3 0.04 0.15 -0.10 -0.04 3.93 3.99 2nlyA1 SER 194 H 0.03 0.10 0.19 -0.55 8.46 8.23 2nlyA1 SER 194 HA 0.02 0.19 0.78 -0.75 4.49 4.73 2nlyA1 SER 194 HB2 0.02 0.13 0.09 -0.04 3.95 4.14 2nlyA1 SER 194 HB3 0.02 0.06 0.13 -0.04 3.93 4.10 2nlyA1 ARG 195 H 0.01 0.17 0.16 -0.55 8.46 8.26 2nlyA1 ARG 195 HA 0.01 0.39 0.51 -0.75 4.34 4.50 2nlyA1 ARG 195 HB2 0.01 -0.05 0.19 -0.04 1.90 2.01 2nlyA1 ARG 195 HB3 0.00 0.00 0.00 -0.04 1.80 1.76 2nlyA1 ARG 195 HG2 0.00 0.29 0.04 -0.04 1.67 1.95 2nlyA1 ARG 195 HG3 -0.00 -0.03 0.00 -0.04 1.67 1.60 2nlyA1 ARG 195 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.00 2nlyA1 ARG 195 HD3 -0.02 0.02 -0.29 -0.04 3.22 2.89 2nlyA1 LYS 196 H 0.01 0.07 -0.13 -0.55 8.42 7.81 2nlyA1 LYS 196 HA 0.01 0.14 0.45 -0.75 4.32 4.16 2nlyA1 LYS 196 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 2nlyA1 LYS 196 HB3 0.01 0.08 -0.07 -0.04 1.79 1.77 2nlyA1 LYS 196 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 2nlyA1 LYS 196 HG3 0.01 -0.00 0.01 -0.04 1.46 1.43 2nlyA1 LYS 196 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 2nlyA1 LYS 196 HD3 0.01 -0.07 0.03 -0.04 1.68 1.61 2nlyA1 LYS 196 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2nlyA1 LYS 196 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2nlyA1 GLU 197 H 0.02 -0.00 -0.15 -0.55 8.60 7.92 2nlyA1 GLU 197 HA 0.03 0.08 0.37 -0.75 4.29 4.00 2nlyA1 GLU 197 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 2nlyA1 GLU 197 HB3 0.03 0.04 0.10 -0.04 1.99 2.13 2nlyA1 GLU 197 HG2 0.04 0.08 -0.07 -0.04 2.34 2.35 2nlyA1 GLU 197 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2nlyA1 VAL 198 H 0.03 0.33 -0.39 -0.55 8.24 7.66 2nlyA1 VAL 198 HA 0.05 0.22 0.55 -0.75 4.13 4.20 2nlyA1 VAL 198 HB 0.02 0.12 0.12 -0.04 2.12 2.34 2nlyA1 VAL 198 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 2nlyA1 VAL 198 HG23 0.06 0.06 -0.03 -0.04 0.95 1.00 2nlyA1 ILE 199 H 0.01 0.46 -0.00 -0.55 8.25 8.17 2nlyA1 ILE 199 HA -0.01 0.08 0.53 -0.75 4.18 4.03 2nlyA1 ILE 199 HB 0.01 0.07 0.21 -0.04 1.89 2.13 2nlyA1 ILE 199 HG12 -0.03 0.07 0.06 -0.04 1.49 1.55 2nlyA1 ILE 199 HG13 -0.02 0.05 0.13 -0.04 1.21 1.33 2nlyA1 ILE 199 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2nlyA1 ILE 199 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 2nlyA1 LYS 200 H 0.03 0.54 -0.21 -0.55 8.42 8.22 2nlyA1 LYS 200 HA 0.03 0.01 0.32 -0.75 4.32 3.94 2nlyA1 LYS 200 HB2 0.03 -0.04 0.05 -0.04 1.87 1.86 2nlyA1 LYS 200 HB3 0.03 0.09 0.12 -0.04 1.79 1.99 2nlyA1 LYS 200 HG2 0.04 0.03 -0.21 -0.04 1.46 1.28 2nlyA1 LYS 200 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 2nlyA1 LYS 200 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2nlyA1 LYS 200 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.61 2nlyA1 LYS 200 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2nlyA1 LYS 200 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 2nlyA1 ASN 201 H 0.05 0.34 -0.37 -0.55 8.53 7.99 2nlyA1 ASN 201 HA 0.06 0.06 0.79 -0.75 4.76 4.91 2nlyA1 ASN 201 HB2 0.07 0.12 0.17 -0.04 2.88 3.20 2nlyA1 ASN 201 HB3 0.08 0.04 0.14 -0.04 2.79 3.00 2nlyA1 ASN 201 HD21 0.06 -0.07 -0.05 -0.04 7.03 6.93 2nlyA1 ASN 201 HD22 0.06 -0.04 0.03 -0.04 7.74 7.74 2nlyA1 MET 202 H 0.05 0.62 0.02 -0.55 8.47 8.61 2nlyA1 MET 202 HA 0.13 0.01 0.52 -0.75 4.52 4.42 2nlyA1 MET 202 HB2 0.01 0.12 0.21 -0.04 2.15 2.45 2nlyA1 MET 202 HB3 -0.09 -0.02 -0.00 -0.04 2.03 1.88 2nlyA1 MET 202 HG2 -0.01 0.13 0.02 -0.04 2.63 2.72 2nlyA1 MET 202 HG3 -0.12 0.06 0.01 -0.04 2.56 2.46 2nlyA1 MET 202 HE3 -0.70 0.02 -0.04 -0.04 2.10 1.34 2nlyA1 ARG 203 H 0.09 0.53 -0.16 -0.55 8.46 8.37 2nlyA1 ARG 203 HA 0.16 0.07 0.50 -0.75 4.34 4.32 2nlyA1 ARG 203 HB2 0.06 0.12 0.09 -0.04 1.90 2.13 2nlyA1 ARG 203 HB3 0.05 -0.01 -0.08 -0.04 1.80 1.73 2nlyA1 ARG 203 HG2 0.07 0.00 0.01 -0.04 1.67 1.71 2nlyA1 ARG 203 HG3 0.12 -0.01 -0.02 -0.04 1.67 1.72 2nlyA1 ARG 203 HD2 0.04 0.02 -0.06 -0.04 3.22 3.17 2nlyA1 ARG 203 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2nlyA1 LYS 204 H 0.06 0.33 -0.23 -0.55 8.42 8.03 2nlyA1 LYS 204 HA 0.03 0.03 0.57 -0.75 4.32 4.20 2nlyA1 LYS 204 HB2 0.05 0.11 0.21 -0.04 1.87 2.20 2nlyA1 LYS 204 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2nlyA1 LYS 204 HG2 0.03 -0.05 0.08 -0.04 1.46 1.48 2nlyA1 LYS 204 HG3 0.04 0.21 0.15 -0.04 1.46 1.82 2nlyA1 LYS 204 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2nlyA1 LYS 204 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 2nlyA1 LYS 204 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2nlyA1 LYS 204 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2nlyA1 LEU 205 H 0.08 0.70 -0.06 -0.55 8.37 8.54 2nlyA1 LEU 205 HA 0.03 -0.05 0.34 -0.75 4.35 3.92 2nlyA1 LEU 205 HB2 0.09 -0.01 0.08 -0.04 1.64 1.77 2nlyA1 LEU 205 HB3 0.23 0.22 0.14 -0.04 1.64 2.19 2nlyA1 LEU 205 HG 0.11 0.05 -0.24 -0.04 1.64 1.51 2nlyA1 LEU 205 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.74 2nlyA1 LEU 205 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 2nlyA1 ALA 206 H 0.09 0.42 -0.37 -0.55 8.40 7.99 2nlyA1 ALA 206 HA -0.32 0.03 0.41 -0.75 4.34 3.70 2nlyA1 ALA 206 HB3 -0.14 0.04 0.07 -0.04 1.41 1.35 2nlyA1 LYS 207 H -0.01 0.46 -0.16 -0.55 8.42 8.15 2nlyA1 LYS 207 HA -0.04 -0.00 0.40 -0.75 4.32 3.93 2nlyA1 LYS 207 HB2 -0.01 0.00 0.18 -0.04 1.87 2.00 2nlyA1 LYS 207 HB3 -0.01 0.09 0.20 -0.04 1.79 2.03 2nlyA1 LYS 207 HG2 -0.02 0.00 -0.19 -0.04 1.46 1.22 2nlyA1 LYS 207 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2nlyA1 LYS 207 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2nlyA1 LYS 207 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 2nlyA1 LYS 207 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2nlyA1 LYS 207 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2nlyA1 LYS 208 H -0.02 0.45 -0.10 -0.55 8.42 8.19 2nlyA1 LYS 208 HA -0.03 0.01 0.36 -0.75 4.32 3.91 2nlyA1 LYS 208 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 2nlyA1 LYS 208 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 2nlyA1 LYS 208 HG2 -0.02 0.00 0.00 -0.04 1.46 1.40 2nlyA1 LYS 208 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2nlyA1 LYS 208 HD2 -0.00 0.01 -0.13 -0.04 1.69 1.53 2nlyA1 LYS 208 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.52 2nlyA1 LYS 208 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 2nlyA1 LYS 208 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2nlyA1 ALA 209 H -0.07 0.44 -0.29 -0.55 8.40 7.94 2nlyA1 ALA 209 HA -0.06 -0.06 0.55 -0.75 4.34 4.02 2nlyA1 ALA 209 HB3 -0.13 0.04 0.02 -0.04 1.41 1.30 2nlyA1 LYS 210 H -0.09 0.64 0.05 -0.55 8.42 8.47 2nlyA1 LYS 210 HA -0.07 0.09 0.50 -0.75 4.32 4.09 2nlyA1 LYS 210 HB2 -0.06 0.03 0.15 -0.04 1.87 1.95 2nlyA1 LYS 210 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 2nlyA1 LYS 210 HG2 -0.09 0.11 0.05 -0.04 1.46 1.49 2nlyA1 LYS 210 HG3 -0.12 0.07 0.06 -0.04 1.46 1.42 2nlyA1 LYS 210 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.56 2nlyA1 LYS 210 HD3 -0.05 -0.08 0.00 -0.04 1.68 1.51 2nlyA1 LYS 210 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 2nlyA1 LYS 210 HE3 -0.05 0.14 0.03 -0.04 2.99 3.07 2nlyA1 GLN 211 H -0.04 0.36 -0.37 -0.55 8.47 7.87 2nlyA1 GLN 211 HA -0.03 0.03 0.49 -0.75 4.36 4.10 2nlyA1 GLN 211 HB2 -0.03 0.12 0.11 -0.04 2.15 2.31 2nlyA1 GLN 211 HB3 -0.02 -0.08 0.09 -0.04 2.02 1.96 2nlyA1 GLN 211 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.30 2nlyA1 GLN 211 HG3 -0.03 0.11 0.03 -0.04 2.39 2.46 2nlyA1 GLN 211 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.82 2nlyA1 GLN 211 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 2nlyA1 GLY 212 H -0.04 0.33 -0.39 -0.55 8.43 7.78 2nlyA1 GLY 212 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 2nlyA1 GLY 212 HA3 -0.03 0.05 0.21 -0.51 4.01 3.73 2nlyA1 SER 213 H -0.03 0.32 -0.01 -0.55 8.46 8.19 2nlyA1 SER 213 HA -0.03 0.16 0.60 -0.75 4.49 4.47 2nlyA1 SER 213 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.93 2nlyA1 SER 213 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 2nlyA1 GLU 214 H -0.04 0.06 -0.19 -0.55 8.60 7.89 2nlyA1 GLU 214 HA -0.04 0.30 0.34 -0.75 4.29 4.13 2nlyA1 GLU 214 HB2 -0.05 0.09 -0.13 -0.04 2.09 1.97 2nlyA1 GLU 214 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.85 2nlyA1 GLU 214 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 2nlyA1 GLU 214 HG3 -0.04 0.07 -0.21 -0.04 2.34 2.13 2nlyA1 PRO 215 HA -0.03 0.15 0.31 -0.51 4.44 4.35 2nlyA1 PRO 215 HB2 -0.02 -0.08 -0.05 -0.04 2.28 2.09 2nlyA1 PRO 215 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.94 2nlyA1 PRO 215 HG2 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2nlyA1 PRO 215 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.99 2nlyA1 PRO 215 HD2 -0.03 0.24 0.21 -0.04 3.68 4.06 2nlyA1 PRO 215 HD3 -0.04 0.05 -0.18 -0.04 3.65 3.44 2nlyA1 ILE 216 H -0.04 0.13 0.25 -0.55 8.25 8.04 2nlyA1 ILE 216 HA -0.02 0.34 1.06 -0.75 4.18 4.80 2nlyA1 ILE 216 HB -0.05 -0.01 0.17 -0.04 1.89 1.96 2nlyA1 ILE 216 HG12 -0.05 -0.07 -0.10 -0.04 1.49 1.22 2nlyA1 ILE 216 HG13 -0.05 0.14 -0.34 -0.04 1.21 0.93 2nlyA1 ILE 216 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.59 2nlyA1 ILE 216 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 2nlyA1 GLY 217 H -0.00 0.75 0.43 -0.55 8.43 9.07 2nlyA1 GLY 217 HA2 -0.04 0.21 0.95 -0.51 4.01 4.62 2nlyA1 GLY 217 HA3 0.01 0.00 0.31 -0.51 4.01 3.83 2nlyA1 ILE 218 H -0.03 0.32 0.34 -0.55 8.25 8.34 2nlyA1 ILE 218 HA -0.04 0.38 1.18 -0.75 4.18 4.95 2nlyA1 ILE 218 HB 0.01 -0.14 0.19 -0.04 1.89 1.90 2nlyA1 ILE 218 HG12 -0.04 0.16 -0.29 -0.04 1.49 1.28 2nlyA1 ILE 218 HG13 -0.13 0.06 -0.24 -0.04 1.21 0.87 2nlyA1 ILE 218 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.73 2nlyA1 ILE 218 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2nlyA1 GLY 219 H -0.10 0.70 0.32 -0.55 8.43 8.80 2nlyA1 GLY 219 HA2 0.05 0.06 0.78 -0.51 4.01 4.39 2nlyA1 GLY 219 HA3 -0.01 0.07 0.28 -0.51 4.01 3.84 2nlyA1 HIS 220 H 0.05 0.26 0.09 -0.55 8.41 8.27 2nlyA1 HIS 220 HA -0.10 0.16 0.84 -0.75 4.63 4.77 2nlyA1 HIS 220 HB2 -0.02 -0.10 -0.15 -0.04 3.26 2.95 2nlyA1 HIS 220 HB3 -0.05 0.22 -0.15 -0.04 3.20 3.18 2nlyA1 HIS 220 HD2 0.01 0.02 -0.15 -0.04 6.97 6.81 2nlyA1 HIS 220 HE1 -0.07 0.03 -0.16 -0.04 7.75 7.50 2nlyA1 VAL 221 H -0.21 0.57 0.13 -0.55 8.24 8.17 2nlyA1 VAL 221 HA -0.03 0.12 0.77 -0.75 4.13 4.24 2nlyA1 VAL 221 HB -0.24 -0.01 -0.05 -0.04 2.12 1.79 2nlyA1 VAL 221 HG13 -0.30 -0.01 -0.21 -0.04 0.97 0.41 2nlyA1 VAL 221 HG23 -0.78 0.08 -0.20 -0.04 0.95 0.02 2nlyA1 GLY 222 H -0.04 0.59 0.16 -0.55 8.43 8.60 2nlyA1 GLY 222 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 2nlyA1 GLY 222 HA3 -0.03 0.20 0.76 -0.51 4.01 4.43 2nlyA1 VAL 223 H -0.03 0.24 0.13 -0.55 8.24 8.03 2nlyA1 VAL 223 HA -0.03 0.02 0.27 -0.75 4.13 3.64 2nlyA1 VAL 223 HB -0.04 0.02 0.17 -0.04 2.12 2.22 2nlyA1 VAL 223 HG13 -0.07 0.03 0.01 -0.04 0.97 0.89 2nlyA1 VAL 223 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 2nlyA1 ARG 224 H -0.02 0.10 -0.37 -0.55 8.46 7.61 2nlyA1 ARG 224 HA -0.01 0.20 0.69 -0.75 4.34 4.47 2nlyA1 ARG 224 HB2 -0.01 0.01 0.01 -0.04 1.90 1.86 2nlyA1 ARG 224 HB3 0.00 0.08 0.18 -0.04 1.80 2.02 2nlyA1 ARG 224 HG2 -0.08 0.03 -0.06 -0.04 1.67 1.52 2nlyA1 ARG 224 HG3 -0.05 -0.11 -0.06 -0.04 1.67 1.41 2nlyA1 ARG 224 HD2 -0.04 0.02 -0.13 -0.04 3.22 3.03 2nlyA1 ARG 224 HD3 -0.11 0.01 -0.10 -0.04 3.22 2.97 2nlyA1 GLY 225 H 0.01 0.21 -0.18 -0.55 8.43 7.93 2nlyA1 GLY 225 HA2 0.09 0.23 -0.21 -0.51 4.01 3.61 2nlyA1 GLY 225 HA3 0.04 0.24 0.10 -0.51 4.01 3.89 2nlyA1 ASP 226 H 0.03 0.10 0.05 -0.55 8.40 8.03 2nlyA1 ASP 226 HA 0.05 0.10 0.78 -0.75 4.63 4.80 2nlyA1 ASP 226 HB2 0.02 0.08 0.05 -0.04 2.71 2.81 2nlyA1 ASP 226 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 2nlyA1 GLU 227 H 0.05 0.13 -0.41 -0.55 8.60 7.82 2nlyA1 GLU 227 HA 0.03 0.04 0.40 -0.75 4.29 4.02 2nlyA1 GLU 227 HB2 0.03 0.36 -0.02 -0.04 2.09 2.43 2nlyA1 GLU 227 HB3 0.03 -0.08 -0.19 -0.04 1.99 1.71 2nlyA1 GLU 227 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2nlyA1 GLU 227 HG3 0.01 0.02 0.10 -0.04 2.34 2.44 2nlyA1 THR 228 H 0.11 0.07 -0.24 -0.55 8.28 7.67 2nlyA1 THR 228 HA 0.08 0.18 0.54 -0.75 4.39 4.45 2nlyA1 THR 228 HB 0.12 -0.00 0.00 -0.04 4.32 4.39 2nlyA1 THR 228 HG23 0.12 0.01 0.04 -0.04 1.22 1.35 2nlyA1 TYR 229 H 0.22 0.19 -0.21 -0.55 8.29 7.95 2nlyA1 TYR 229 HA -0.17 0.10 0.66 -0.75 4.56 4.39 2nlyA1 TYR 229 HB2 -0.57 0.06 0.13 -0.04 3.06 2.64 2nlyA1 TYR 229 HB3 -0.19 -0.03 0.17 -0.04 2.98 2.90 2nlyA1 TYR 229 HD2 -1.08 0.02 -0.13 -0.04 7.15 5.92 2nlyA1 TYR 229 HE2 -0.24 0.05 -0.11 -0.04 6.85 6.51 2nlyA1 ALA 230 H 0.09 0.48 -0.02 -0.55 8.40 8.41 2nlyA1 ALA 230 HA -0.14 -0.02 0.63 -0.75 4.34 4.05 2nlyA1 ALA 230 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2nlyA1 GLY 231 H -0.14 -0.03 0.06 -0.55 8.43 7.77 2nlyA1 GLY 231 HA2 -0.07 -0.00 0.31 -0.51 4.01 3.74 2nlyA1 GLY 231 HA3 -0.05 0.33 0.72 -0.51 4.01 4.51 2nlyA1 ILE 232 H -0.09 0.48 -0.56 -0.55 8.25 7.53 2nlyA1 ILE 232 HA -0.14 0.13 0.70 -0.75 4.18 4.12 2nlyA1 ILE 232 HB -0.07 0.04 0.16 -0.04 1.89 1.98 2nlyA1 ILE 232 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.40 2nlyA1 ILE 232 HG13 0.05 0.23 0.07 -0.04 1.21 1.52 2nlyA1 ILE 232 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2nlyA1 ILE 232 HD13 0.18 -0.04 -0.12 -0.04 0.88 0.86 2nlyA1 ARG 233 H -0.42 0.75 0.10 -0.55 8.46 8.34 2nlyA1 ARG 233 HA -0.26 0.12 0.36 -0.75 4.34 3.80 2nlyA1 ARG 233 HB2 -1.01 0.13 0.11 -0.04 1.90 1.10 2nlyA1 ARG 233 HB3 -0.39 -0.14 0.07 -0.04 1.80 1.31 2nlyA1 ARG 233 HG2 -0.19 0.03 0.06 -0.04 1.67 1.53 2nlyA1 ARG 233 HG3 -0.29 0.02 -0.02 -0.04 1.67 1.34 2nlyA1 ARG 233 HD2 -0.13 -0.06 -0.17 -0.04 3.22 2.82 2nlyA1 ARG 233 HD3 -0.08 0.04 -0.05 -0.04 3.22 3.09 2nlyA1 SER 234 H -0.16 -0.15 -0.39 -0.55 8.46 7.21 2nlyA1 SER 234 HA -0.09 0.12 0.40 -0.75 4.49 4.17 2nlyA1 SER 234 HB2 -0.05 0.05 0.12 -0.04 3.95 4.03 2nlyA1 SER 234 HB3 -0.08 -0.16 0.10 -0.04 3.93 3.75 2nlyA1 MET 235 H -0.17 0.49 -0.64 -0.55 8.47 7.61 2nlyA1 MET 235 HA -0.07 0.11 0.80 -0.75 4.52 4.60 2nlyA1 MET 235 HB2 -0.26 0.22 0.12 -0.04 2.15 2.18 2nlyA1 MET 235 HB3 -0.38 -0.04 0.06 -0.04 2.03 1.62 2nlyA1 MET 235 HG2 -0.07 -0.03 -0.07 -0.04 2.63 2.42 2nlyA1 MET 235 HG3 -0.08 -0.01 0.07 -0.04 2.56 2.49 2nlyA1 MET 235 HE3 0.17 -0.00 -0.08 -0.04 2.10 2.14 2nlyA1 LEU 236 H -0.14 0.31 -0.14 -0.55 8.37 7.85 2nlyA1 LEU 236 HA -0.13 0.10 0.38 -0.75 4.35 3.95 2nlyA1 LEU 236 HB2 -0.07 0.01 0.14 -0.04 1.64 1.69 2nlyA1 LEU 236 HB3 -0.03 0.04 0.03 -0.04 1.64 1.64 2nlyA1 LEU 236 HG -0.14 0.03 0.08 -0.04 1.64 1.57 2nlyA1 LEU 236 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.83 2nlyA1 LEU 236 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.69 2nlyA1 ASP 237 H -0.03 0.15 -0.13 -0.55 8.40 7.85 2nlyA1 ASP 237 HA 0.02 0.09 0.41 -0.75 4.63 4.40 2nlyA1 ASP 237 HB2 -0.00 -0.00 0.03 -0.04 2.71 2.69 2nlyA1 ASP 237 HB3 0.01 0.03 -0.06 -0.04 2.70 2.65 2nlyA1 GLU 238 H 0.04 0.11 -0.37 -0.55 8.60 7.83 2nlyA1 GLU 238 HA 0.06 0.05 0.43 -0.75 4.29 4.08 2nlyA1 GLU 238 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2nlyA1 GLU 238 HB3 0.14 0.13 0.08 -0.04 1.99 2.30 2nlyA1 GLU 238 HG2 0.13 0.05 -0.15 -0.04 2.34 2.33 2nlyA1 GLU 238 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 2nlyA1 PHE 239 H 0.28 0.46 -0.11 -0.55 8.34 8.42 2nlyA1 PHE 239 HA -0.01 0.01 0.38 -0.75 4.62 4.25 2nlyA1 PHE 239 HB2 -0.01 0.05 0.20 -0.04 3.15 3.35 2nlyA1 PHE 239 HB3 -0.00 0.18 -0.03 -0.04 3.06 3.16 2nlyA1 PHE 239 HD2 -0.00 -0.03 -0.14 -0.04 7.28 7.06 2nlyA1 PHE 239 HE2 -0.00 -0.04 -0.20 -0.04 7.38 7.10 2nlyA1 PHE 239 HZ 0.00 0.09 -0.04 -0.04 7.32 7.32 2nlyA1 GLN 240 H 0.14 0.59 0.00 -0.55 8.47 8.65 2nlyA1 GLN 240 HA 0.06 0.10 0.40 -0.75 4.36 4.16 2nlyA1 GLN 240 HB2 0.05 0.02 0.13 -0.04 2.15 2.31 2nlyA1 GLN 240 HB3 0.04 0.03 0.15 -0.04 2.02 2.21 2nlyA1 GLN 240 HG2 0.02 -0.07 -0.00 -0.04 2.40 2.31 2nlyA1 GLN 240 HG3 0.02 -0.00 -0.10 -0.04 2.39 2.27 2nlyA1 GLN 240 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2nlyA1 GLN 240 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2nlyA1 ALA 241 H 0.05 0.53 -0.20 -0.55 8.40 8.24 2nlyA1 ALA 241 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2nlyA1 ALA 241 HB3 0.02 -0.02 0.11 -0.04 1.41 1.49 2nlyA1 GLU 242 H 0.02 0.55 -0.14 -0.55 8.60 8.47 2nlyA1 GLU 242 HA -0.02 0.09 0.80 -0.75 4.29 4.40 2nlyA1 GLU 242 HB2 -0.06 -0.04 0.18 -0.04 2.09 2.13 2nlyA1 GLU 242 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.91 2nlyA1 GLU 242 HG2 -0.02 0.34 0.13 -0.04 2.34 2.75 2nlyA1 GLU 242 HG3 -0.18 -0.00 -0.01 -0.04 2.34 2.11 2nlyA1 SER 243 H -0.01 0.46 -0.44 -0.55 8.46 7.93 2nlyA1 SER 243 HA -0.01 0.06 0.31 -0.75 4.49 4.10 2nlyA1 SER 243 HB2 -0.04 0.09 -0.19 -0.04 3.95 3.77 2nlyA1 SER 243 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.01 2nlyA1 ILE 244 H -0.07 0.53 -0.26 -0.55 8.25 7.90 2nlyA1 ILE 244 HA -0.08 0.31 1.10 -0.75 4.18 4.76 2nlyA1 ILE 244 HB -0.23 0.05 -0.07 -0.04 1.89 1.60 2nlyA1 ILE 244 HG12 -0.67 -0.13 -0.19 -0.04 1.49 0.46 2nlyA1 ILE 244 HG13 -0.10 -0.07 -0.53 -0.04 1.21 0.47 2nlyA1 ILE 244 HG23 -0.56 -0.05 -0.04 -0.04 0.93 0.24 2nlyA1 ILE 244 HD13 -0.10 0.08 -0.27 -0.04 0.88 0.55 2nlyA1 GLN 245 H -0.02 0.77 0.30 -0.55 8.47 8.97 2nlyA1 GLN 245 HA 0.05 0.10 0.91 -0.75 4.36 4.67 2nlyA1 GLN 245 HB2 0.01 0.00 -0.08 -0.04 2.15 2.04 2nlyA1 GLN 245 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 2nlyA1 GLN 245 HG2 0.03 0.16 -0.07 -0.04 2.40 2.47 2nlyA1 GLN 245 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.32 2nlyA1 GLN 245 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 2nlyA1 GLN 245 HE22 0.01 0.12 -0.04 -0.04 7.69 7.75 2nlyA1 LEU 246 H 0.08 0.11 0.15 -0.55 8.37 8.17 2nlyA1 LEU 246 HA 0.07 0.36 0.90 -0.75 4.35 4.93 2nlyA1 LEU 246 HB2 0.07 -0.05 0.12 -0.04 1.64 1.74 2nlyA1 LEU 246 HB3 0.06 0.13 0.06 -0.04 1.64 1.85 2nlyA1 LEU 246 HG 0.26 -0.01 -0.18 -0.04 1.64 1.67 2nlyA1 LEU 246 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2nlyA1 LEU 246 HD23 0.18 0.01 -0.20 -0.04 0.89 0.84 2nlyA1 VAL 247 H 0.03 0.38 0.35 -0.55 8.24 8.45 2nlyA1 VAL 247 HA 0.01 0.12 0.57 -0.75 4.13 4.08 2nlyA1 VAL 247 HB 0.01 0.08 -0.13 -0.04 2.12 2.04 2nlyA1 VAL 247 HG13 -0.02 0.00 -0.31 -0.04 0.97 0.60 2nlyA1 VAL 247 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 2nlyA1 PRO 248 HA 0.02 0.04 0.41 -0.51 4.44 4.39 2nlyA1 PRO 248 HB2 0.03 -0.11 -0.00 -0.04 2.28 2.16 2nlyA1 PRO 248 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 2nlyA1 PRO 248 HG2 0.02 0.08 0.08 -0.04 2.03 2.16 2nlyA1 PRO 248 HG3 0.02 0.13 0.08 -0.04 2.03 2.21 2nlyA1 PRO 248 HD2 0.01 0.11 0.18 -0.04 3.68 3.93 2nlyA1 PRO 248 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 2nlyA1 VAL 249 H 0.01 0.11 0.06 -0.55 8.24 7.87 2nlyA1 VAL 249 HA -0.07 0.16 0.08 -0.75 4.13 3.56 2nlyA1 VAL 249 HB -0.01 -0.03 -0.06 -0.04 2.12 1.97 2nlyA1 VAL 249 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.69 2nlyA1 VAL 249 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 2nlyA1 SER 250 H -0.00 -0.01 -0.54 -0.55 8.46 7.36 2nlyA1 SER 250 HA -0.51 0.07 0.21 -0.75 4.49 3.50 2nlyA1 SER 250 HB2 0.22 0.09 -0.01 -0.04 3.95 4.20 2nlyA1 SER 250 HB3 0.28 -0.08 -0.02 -0.04 3.93 4.07 2nlyA1 GLN 251 H -0.04 0.33 -0.31 -0.55 8.47 7.91 2nlyA1 GLN 251 HA -0.03 0.05 0.24 -0.75 4.36 3.87 2nlyA1 GLN 251 HB2 -0.02 0.11 -0.02 -0.04 2.15 2.18 2nlyA1 GLN 251 HB3 -0.02 0.00 0.04 -0.04 2.02 2.00 2nlyA1 GLN 251 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.36 2nlyA1 GLN 251 HG3 0.00 -0.11 0.01 -0.04 2.39 2.25 2nlyA1 GLN 251 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2nlyA1 GLN 251 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2nlyA1 LEU 252 H -0.11 0.31 -0.75 -0.55 8.37 7.27 2nlyA1 LEU 252 HA -0.07 0.20 0.72 -0.75 4.35 4.44 2nlyA1 LEU 252 HB2 -0.10 0.01 -0.04 -0.04 1.64 1.47 2nlyA1 LEU 252 HB3 -0.08 0.04 0.09 -0.04 1.64 1.65 2nlyA1 LEU 252 HG -0.05 -0.06 -0.34 -0.04 1.64 1.15 2nlyA1 LEU 252 HD13 -0.04 -0.01 -0.30 -0.04 0.93 0.54 2nlyA1 LEU 252 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.64 2nlyA1 LEU 253 H -0.15 0.49 -0.23 -0.55 8.37 7.94 2nlyA1 LEU 253 HA -0.14 0.37 0.78 -0.75 4.35 4.61 2nlyA1 LEU 253 HB2 -0.17 0.06 0.04 -0.04 1.64 1.54 2nlyA1 LEU 253 HB3 -0.12 -0.13 0.05 -0.04 1.64 1.40 2nlyA1 LEU 253 HG -0.35 0.00 -0.24 -0.04 1.64 1.01 2nlyA1 LEU 253 HD13 -0.60 -0.06 -0.20 -0.04 0.93 0.03 2nlyA1 LEU 253 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.45 2nlyA1 PRO 254 HA -0.09 0.06 0.14 -0.51 4.44 4.04 2nlyA1 PRO 254 HB2 -0.05 0.03 0.06 -0.04 2.28 2.27 2nlyA1 PRO 254 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 2nlyA1 PRO 254 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 2nlyA1 PRO 254 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 2nlyA1 PRO 254 HD2 -0.05 0.06 -0.05 -0.04 3.68 3.60 2nlyA1 PRO 254 HD3 -0.04 0.19 0.52 -0.04 3.65 4.28