============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 31.028 37.598 142.760 -99.200 -91.000 TYR 13 0.840 18.338 39.953 149.818 -99.200 -91.000 TYR 21 0.840 26.110 30.885 157.892 -99.200 -91.000 HIS 34 0.900 40.657 29.214 142.969 -99.200 -91.000 TYR 50 0.840 27.200 48.057 145.553 -99.200 -91.000 TYR 69 0.840 9.770 42.633 141.898 -99.200 -91.000 HIS 71 0.900 16.216 33.917 139.440 -99.200 -91.000 PHE 77 1.000 7.768 37.273 130.257 -99.200 -91.000 TYR 89 0.840 18.758 28.955 138.010 -99.200 -91.000 HIS 97 0.900 22.132 40.084 137.202 -99.200 -91.000 HIS 98 0.900 23.004 41.185 130.411 -99.200 -91.000 TRP 101 1.040 15.076 49.027 138.260 -99.200 -91.000 TRP6 101 1.020 13.708 47.499 139.435 -99.200 -91.000 TYR 113 0.840 -3.854 40.895 129.887 -99.200 -91.000 PHE 114 1.000 -1.131 36.718 129.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1on1A1 THR 2 HA 0.04 -0.01 0.19 -0.75 4.39 3.86 1on1A1 THR 2 HB 0.00 -0.19 0.14 -0.04 4.32 4.23 1on1A1 THR 2 HG23 0.06 0.00 -0.08 -0.04 1.22 1.16 1on1A1 THR 3 H -0.05 0.17 0.08 -0.55 8.28 7.94 1on1A1 THR 3 HA -0.03 0.28 0.77 -0.75 4.39 4.66 1on1A1 THR 3 HB -0.07 -0.11 0.07 -0.04 4.32 4.18 1on1A1 THR 3 HG23 -0.04 -0.07 -0.02 -0.04 1.22 1.05 1on1A1 PRO 4 HA -0.30 0.12 0.46 -0.51 4.44 4.22 1on1A1 PRO 4 HB2 -0.06 -0.02 0.09 -0.04 2.28 2.25 1on1A1 PRO 4 HB3 -0.19 0.09 0.06 -0.04 2.02 1.93 1on1A1 PRO 4 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 1on1A1 PRO 4 HG3 -0.15 0.21 0.06 -0.04 2.03 2.11 1on1A1 PRO 4 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 1on1A1 PRO 4 HD3 -0.04 0.27 0.16 -0.04 3.65 3.99 1on1A1 SER 5 H -0.06 0.17 -0.08 -0.55 8.46 7.94 1on1A1 SER 5 HA -0.02 0.14 0.46 -0.75 4.49 4.31 1on1A1 SER 5 HB2 0.01 0.06 0.08 -0.04 3.95 4.07 1on1A1 SER 5 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1on1A1 MET 6 H -0.08 0.08 -0.23 -0.55 8.47 7.69 1on1A1 MET 6 HA -0.11 0.05 0.39 -0.75 4.52 4.10 1on1A1 MET 6 HB2 -0.13 0.06 0.12 -0.04 2.15 2.16 1on1A1 MET 6 HB3 -0.25 0.03 -0.02 -0.04 2.03 1.75 1on1A1 MET 6 HG2 -0.14 0.02 -0.01 -0.04 2.63 2.45 1on1A1 MET 6 HG3 -0.10 -0.07 0.00 -0.04 2.56 2.35 1on1A1 MET 6 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 1on1A1 GLU 7 H -0.18 0.68 -0.14 -0.55 8.60 8.42 1on1A1 GLU 7 HA -0.12 -0.00 0.41 -0.75 4.29 3.83 1on1A1 GLU 7 HB2 -0.43 0.12 0.18 -0.04 2.09 1.91 1on1A1 GLU 7 HB3 -0.09 -0.02 -0.01 -0.04 1.99 1.82 1on1A1 GLU 7 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.21 1on1A1 GLU 7 HG3 -0.11 0.10 0.05 -0.04 2.34 2.33 1on1A1 ASP 8 H -0.32 0.62 -0.11 -0.55 8.40 8.04 1on1A1 ASP 8 HA -0.02 0.02 0.40 -0.75 4.63 4.27 1on1A1 ASP 8 HB2 -0.25 0.14 0.18 -0.04 2.71 2.74 1on1A1 ASP 8 HB3 -0.06 0.04 0.09 -0.04 2.70 2.72 1on1A1 TYR 9 H 0.14 0.51 -0.30 -0.55 8.29 8.09 1on1A1 TYR 9 HA -0.02 0.03 0.44 -0.75 4.56 4.26 1on1A1 TYR 9 HB2 -0.08 0.15 0.17 -0.04 3.06 3.26 1on1A1 TYR 9 HB3 -0.04 -0.06 -0.10 -0.04 2.98 2.74 1on1A1 TYR 9 HD2 -0.03 0.15 -0.04 -0.04 7.15 7.19 1on1A1 TYR 9 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1on1A1 ILE 10 H 0.03 0.60 -0.06 -0.55 8.25 8.28 1on1A1 ILE 10 HA 0.07 -0.03 0.40 -0.75 4.18 3.87 1on1A1 ILE 10 HB -0.03 0.11 0.15 -0.04 1.89 2.07 1on1A1 ILE 10 HG12 -0.08 -0.08 0.01 -0.04 1.49 1.30 1on1A1 ILE 10 HG13 -0.14 0.24 0.09 -0.04 1.21 1.35 1on1A1 ILE 10 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 1on1A1 ILE 10 HD13 -0.53 -0.02 -0.05 -0.04 0.88 0.24 1on1A1 GLU 11 H 0.04 0.75 -0.15 -0.55 8.60 8.70 1on1A1 GLU 11 HA 0.07 -0.00 0.40 -0.75 4.29 4.00 1on1A1 GLU 11 HB2 0.11 -0.01 0.06 -0.04 2.09 2.21 1on1A1 GLU 11 HB3 0.08 0.15 0.16 -0.04 1.99 2.34 1on1A1 GLU 11 HG2 0.05 0.01 -0.29 -0.04 2.34 2.06 1on1A1 GLU 11 HG3 0.06 -0.06 -0.09 -0.04 2.34 2.20 1on1A1 GLN 12 H 0.02 0.55 -0.19 -0.55 8.47 8.30 1on1A1 GLN 12 HA 0.02 0.03 0.41 -0.75 4.36 4.07 1on1A1 GLN 12 HB2 -0.05 0.11 0.10 -0.04 2.15 2.26 1on1A1 GLN 12 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1on1A1 GLN 12 HG2 -0.08 0.02 -0.04 -0.04 2.40 2.26 1on1A1 GLN 12 HG3 -0.03 -0.08 -0.15 -0.04 2.39 2.09 1on1A1 GLN 12 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1on1A1 GLN 12 HE22 -0.02 0.06 -0.07 -0.04 7.69 7.62 1on1A1 ILE 13 H 0.07 0.72 -0.11 -0.55 8.25 8.38 1on1A1 ILE 13 HA 0.05 -0.03 0.40 -0.75 4.18 3.84 1on1A1 ILE 13 HB 0.11 0.10 0.11 -0.04 1.89 2.16 1on1A1 ILE 13 HG12 0.09 -0.09 -0.06 -0.04 1.49 1.39 1on1A1 ILE 13 HG13 0.10 0.10 0.02 -0.04 1.21 1.39 1on1A1 ILE 13 HG23 0.08 -0.03 -0.22 -0.04 0.93 0.73 1on1A1 ILE 13 HD13 0.14 -0.03 -0.17 -0.04 0.88 0.79 1on1A1 TYR 14 H 0.19 0.71 -0.16 -0.55 8.29 8.48 1on1A1 TYR 14 HA 0.03 -0.02 0.38 -0.75 4.56 4.20 1on1A1 TYR 14 HB2 0.04 0.02 0.13 -0.04 3.06 3.21 1on1A1 TYR 14 HB3 0.03 0.17 0.15 -0.04 2.98 3.29 1on1A1 TYR 14 HD2 0.04 0.02 -0.13 -0.04 7.15 7.04 1on1A1 TYR 14 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 1on1A1 MET 15 H 0.15 0.54 -0.17 -0.55 8.47 8.43 1on1A1 MET 15 HA 0.03 0.03 0.42 -0.75 4.52 4.24 1on1A1 MET 15 HB2 0.03 0.09 0.15 -0.04 2.15 2.37 1on1A1 MET 15 HB3 0.01 -0.05 0.01 -0.04 2.03 1.96 1on1A1 MET 15 HG2 0.12 -0.07 0.02 -0.04 2.63 2.66 1on1A1 MET 15 HG3 0.12 0.38 0.11 -0.04 2.56 3.13 1on1A1 MET 15 HE3 0.01 0.02 -0.19 -0.04 2.10 1.90 1on1A1 LEU 16 H -0.01 0.56 -0.18 -0.55 8.37 8.20 1on1A1 LEU 16 HA -0.08 0.01 0.44 -0.75 4.35 3.96 1on1A1 LEU 16 HB2 -0.02 0.09 0.16 -0.04 1.64 1.84 1on1A1 LEU 16 HB3 -0.06 0.03 0.09 -0.04 1.64 1.65 1on1A1 LEU 16 HG -0.02 0.13 0.05 -0.04 1.64 1.76 1on1A1 LEU 16 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 1on1A1 LEU 16 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 1on1A1 ILE 17 H -0.08 0.56 -0.22 -0.55 8.25 7.96 1on1A1 ILE 17 HA -0.12 -0.09 0.21 -0.75 4.18 3.43 1on1A1 ILE 17 HB -0.16 0.12 0.07 -0.04 1.89 1.87 1on1A1 ILE 17 HG12 -0.00 -0.10 -0.18 -0.04 1.49 1.17 1on1A1 ILE 17 HG13 -0.01 0.19 -0.06 -0.04 1.21 1.29 1on1A1 ILE 17 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.63 1on1A1 ILE 17 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.74 1on1A1 GLU 18 H -0.22 0.48 -0.28 -0.55 8.60 8.04 1on1A1 GLU 18 HA -0.16 0.02 0.41 -0.75 4.29 3.80 1on1A1 GLU 18 HB2 -0.15 0.09 0.16 -0.04 2.09 2.15 1on1A1 GLU 18 HB3 -0.11 -0.05 0.01 -0.04 1.99 1.80 1on1A1 GLU 18 HG2 -0.79 0.19 0.04 -0.04 2.34 1.73 1on1A1 GLU 18 HG3 -0.31 -0.07 -0.03 -0.04 2.34 1.88 1on1A1 GLU 19 H -0.12 0.47 -0.15 -0.55 8.60 8.25 1on1A1 GLU 19 HA -0.08 0.06 0.59 -0.75 4.29 4.11 1on1A1 GLU 19 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 1on1A1 GLU 19 HB3 -0.10 -0.01 0.21 -0.04 1.99 2.04 1on1A1 GLU 19 HG2 -0.10 0.03 -0.34 -0.04 2.34 1.89 1on1A1 GLU 19 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 1on1A1 LYS 20 H -0.22 0.78 0.20 -0.55 8.42 8.63 1on1A1 LYS 20 HA -0.23 0.19 0.96 -0.75 4.32 4.49 1on1A1 LYS 20 HB2 -0.70 0.14 0.17 -0.04 1.87 1.45 1on1A1 LYS 20 HB3 -1.07 -0.07 0.07 -0.04 1.79 0.67 1on1A1 LYS 20 HG2 -0.17 0.04 -0.06 -0.04 1.46 1.23 1on1A1 LYS 20 HG3 -0.19 -0.01 0.02 -0.04 1.46 1.24 1on1A1 LYS 20 HD2 -0.16 -0.05 0.03 -0.04 1.69 1.46 1on1A1 LYS 20 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.50 1on1A1 LYS 20 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1on1A1 LYS 20 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1on1A1 GLY 21 H -0.24 0.33 0.13 -0.55 8.43 8.10 1on1A1 GLY 21 HA2 -0.08 0.13 0.38 -0.51 4.01 3.93 1on1A1 GLY 21 HA3 -0.05 0.11 0.82 -0.51 4.01 4.38 1on1A1 TYR 22 H -0.52 0.22 -0.03 -0.55 8.29 7.40 1on1A1 TYR 22 HA -0.01 0.16 0.54 -0.75 4.56 4.50 1on1A1 TYR 22 HB2 -0.00 -0.06 -0.02 -0.04 3.06 2.93 1on1A1 TYR 22 HB3 -0.01 0.19 -0.15 -0.04 2.98 2.97 1on1A1 TYR 22 HD2 -0.01 -0.03 -0.38 -0.04 7.15 6.70 1on1A1 TYR 22 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1on1A1 ALA 23 H 0.16 0.29 0.04 -0.55 8.40 8.34 1on1A1 ALA 23 HA 0.07 0.16 0.89 -0.75 4.34 4.70 1on1A1 ALA 23 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 1on1A1 ARG 24 H 0.16 0.20 0.04 -0.55 8.46 8.30 1on1A1 ARG 24 HA 0.07 0.18 0.65 -0.75 4.34 4.48 1on1A1 ARG 24 HB2 0.09 -0.11 0.11 -0.04 1.90 1.95 1on1A1 ARG 24 HB3 0.04 -0.06 0.09 -0.04 1.80 1.83 1on1A1 ARG 24 HG2 0.01 0.09 -0.03 -0.04 1.67 1.70 1on1A1 ARG 24 HG3 0.30 0.05 -0.06 -0.04 1.67 1.93 1on1A1 ARG 24 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1on1A1 ARG 24 HD3 -0.03 0.10 -0.02 -0.04 3.22 3.23 1on1A1 VAL 25 H 0.03 0.24 0.18 -0.55 8.24 8.15 1on1A1 VAL 25 HA 0.04 0.11 0.35 -0.75 4.13 3.88 1on1A1 VAL 25 HB 0.01 -0.02 0.13 -0.04 2.12 2.21 1on1A1 VAL 25 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 1on1A1 VAL 25 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 1on1A1 SER 26 H 0.01 0.11 -0.15 -0.55 8.46 7.89 1on1A1 SER 26 HA -0.01 0.08 0.38 -0.75 4.49 4.19 1on1A1 SER 26 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 1on1A1 SER 26 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1on1A1 ASP 27 H 0.04 0.06 -0.29 -0.55 8.40 7.65 1on1A1 ASP 27 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1on1A1 ASP 27 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 1on1A1 ASP 27 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1on1A1 ILE 28 H 0.02 0.46 -0.23 -0.55 8.25 7.96 1on1A1 ILE 28 HA -0.02 0.08 0.42 -0.75 4.18 3.91 1on1A1 ILE 28 HB 0.05 0.04 0.12 -0.04 1.89 2.06 1on1A1 ILE 28 HG12 0.03 0.01 -0.12 -0.04 1.49 1.37 1on1A1 ILE 28 HG13 0.04 0.21 -0.15 -0.04 1.21 1.26 1on1A1 ILE 28 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1on1A1 ILE 28 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.73 1on1A1 ALA 29 H 0.01 0.70 0.01 -0.55 8.40 8.57 1on1A1 ALA 29 HA -0.01 -0.04 0.27 -0.75 4.34 3.81 1on1A1 ALA 29 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 1on1A1 GLU 30 H -0.01 0.46 -0.30 -0.55 8.60 8.21 1on1A1 GLU 30 HA -0.00 0.05 0.49 -0.75 4.29 4.08 1on1A1 GLU 30 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 1on1A1 GLU 30 HB3 -0.00 0.03 0.13 -0.04 1.99 2.11 1on1A1 GLU 30 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.14 1on1A1 GLU 30 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1on1A1 ALA 31 H -0.02 0.45 -0.18 -0.55 8.40 8.10 1on1A1 ALA 31 HA -0.01 0.06 0.50 -0.75 4.34 4.13 1on1A1 ALA 31 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.46 1on1A1 LEU 32 H -0.06 0.45 -0.17 -0.55 8.37 8.05 1on1A1 LEU 32 HA -0.06 0.14 0.64 -0.75 4.35 4.32 1on1A1 LEU 32 HB2 -0.16 -0.01 -0.02 -0.04 1.64 1.40 1on1A1 LEU 32 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.39 1on1A1 LEU 32 HG -0.23 0.05 -0.04 -0.04 1.64 1.38 1on1A1 LEU 32 HD13 -1.00 -0.04 -0.10 -0.04 0.93 -0.25 1on1A1 LEU 32 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 1on1A1 ALA 33 H -0.01 0.17 -0.53 -0.55 8.40 7.49 1on1A1 ALA 33 HA 0.01 0.03 0.31 -0.75 4.34 3.94 1on1A1 ALA 33 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 1on1A1 VAL 34 H 0.01 0.45 0.00 -0.55 8.24 8.15 1on1A1 VAL 34 HA 0.06 0.20 0.88 -0.75 4.13 4.51 1on1A1 VAL 34 HB 0.10 -0.13 0.05 -0.04 2.12 2.10 1on1A1 VAL 34 HG13 0.03 0.07 -0.24 -0.04 0.97 0.79 1on1A1 VAL 34 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.73 1on1A1 HIS 35 H 0.16 0.12 0.13 -0.55 8.41 8.28 1on1A1 HIS 35 HA 0.02 0.22 0.51 -0.75 4.63 4.63 1on1A1 HIS 35 HB2 0.02 0.12 0.14 -0.04 3.26 3.50 1on1A1 HIS 35 HB3 0.03 -0.17 0.12 -0.04 3.20 3.13 1on1A1 HIS 35 HD2 0.01 0.08 0.04 -0.04 6.97 7.06 1on1A1 HIS 35 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1on1A1 PRO 36 HA -0.04 0.08 0.41 -0.51 4.44 4.37 1on1A1 PRO 36 HB2 -0.12 0.03 -0.02 -0.04 2.28 2.13 1on1A1 PRO 36 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 1on1A1 PRO 36 HG2 -0.57 -0.03 0.09 -0.04 2.03 1.48 1on1A1 PRO 36 HG3 -0.29 0.11 0.07 -0.04 2.03 1.89 1on1A1 PRO 36 HD2 -1.22 0.10 0.25 -0.04 3.68 2.76 1on1A1 PRO 36 HD3 -0.23 0.25 0.20 -0.04 3.65 3.83 1on1A1 SER 37 H -0.22 0.15 -0.26 -0.55 8.46 7.59 1on1A1 SER 37 HA 0.02 0.10 0.40 -0.75 4.49 4.25 1on1A1 SER 37 HB2 0.10 0.06 0.03 -0.04 3.95 4.10 1on1A1 SER 37 HB3 0.17 0.04 0.07 -0.04 3.93 4.16 1on1A1 SER 38 H 0.12 0.21 -0.28 -0.55 8.46 7.96 1on1A1 SER 38 HA 0.06 0.07 0.42 -0.75 4.49 4.29 1on1A1 SER 38 HB2 0.13 0.17 0.08 -0.04 3.95 4.29 1on1A1 SER 38 HB3 0.11 0.02 0.01 -0.04 3.93 4.03 1on1A1 VAL 39 H 0.08 0.32 -0.28 -0.55 8.24 7.81 1on1A1 VAL 39 HA 0.25 0.05 0.36 -0.75 4.13 4.04 1on1A1 VAL 39 HB 0.06 0.15 0.12 -0.04 2.12 2.42 1on1A1 VAL 39 HG13 0.16 -0.01 -0.09 -0.04 0.97 0.99 1on1A1 VAL 39 HG23 0.12 0.04 -0.12 -0.04 0.95 0.95 1on1A1 THR 40 H 0.03 0.45 -0.21 -0.55 8.28 8.00 1on1A1 THR 40 HA 0.02 -0.00 0.36 -0.75 4.39 4.01 1on1A1 THR 40 HB 0.02 0.20 0.16 -0.04 4.32 4.65 1on1A1 THR 40 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1on1A1 LYS 41 H 0.01 0.39 -0.23 -0.55 8.42 8.03 1on1A1 LYS 41 HA -0.01 0.04 0.41 -0.75 4.32 3.99 1on1A1 LYS 41 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1on1A1 LYS 41 HB3 -0.02 0.14 0.15 -0.04 1.79 2.03 1on1A1 LYS 41 HG2 -0.04 -0.02 -0.24 -0.04 1.46 1.11 1on1A1 LYS 41 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1on1A1 LYS 41 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1on1A1 LYS 41 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1on1A1 LYS 41 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1on1A1 LYS 41 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1on1A1 MET 42 H -0.11 0.47 -0.15 -0.55 8.47 8.13 1on1A1 MET 42 HA -0.20 0.02 0.42 -0.75 4.52 4.01 1on1A1 MET 42 HB2 -0.58 0.04 0.07 -0.04 2.15 1.64 1on1A1 MET 42 HB3 -0.58 0.09 0.12 -0.04 2.03 1.62 1on1A1 MET 42 HG2 -2.29 0.02 -0.07 -0.04 2.63 0.25 1on1A1 MET 42 HG3 -0.61 -0.02 -0.23 -0.04 2.56 1.66 1on1A1 MET 42 HE3 -0.26 0.01 -0.13 -0.04 2.10 1.68 1on1A1 VAL 43 H -0.07 0.68 -0.10 -0.55 8.24 8.20 1on1A1 VAL 43 HA -0.02 -0.02 0.35 -0.75 4.13 3.69 1on1A1 VAL 43 HB 0.01 0.13 0.13 -0.04 2.12 2.34 1on1A1 VAL 43 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.79 1on1A1 VAL 43 HG23 0.05 0.05 -0.02 -0.04 0.95 1.00 1on1A1 GLN 44 H -0.02 0.53 -0.19 -0.55 8.47 8.25 1on1A1 GLN 44 HA 0.00 0.04 0.41 -0.75 4.36 4.07 1on1A1 GLN 44 HB2 -0.01 0.13 0.12 -0.04 2.15 2.35 1on1A1 GLN 44 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.01 1on1A1 GLN 44 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1on1A1 GLN 44 HG3 -0.00 0.44 0.16 -0.04 2.39 2.94 1on1A1 GLN 44 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1on1A1 GLN 44 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1on1A1 LYS 45 H -0.04 0.37 -0.34 -0.55 8.42 7.85 1on1A1 LYS 45 HA -0.00 0.05 0.52 -0.75 4.32 4.13 1on1A1 LYS 45 HB2 -0.04 0.07 0.13 -0.04 1.87 1.98 1on1A1 LYS 45 HB3 -0.07 0.11 0.17 -0.04 1.79 1.96 1on1A1 LYS 45 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.27 1on1A1 LYS 45 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1on1A1 LYS 45 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1on1A1 LYS 45 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 1on1A1 LYS 45 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1on1A1 LYS 45 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1on1A1 LEU 46 H -0.03 0.70 0.02 -0.55 8.37 8.51 1on1A1 LEU 46 HA 0.14 0.00 0.39 -0.75 4.35 4.13 1on1A1 LEU 46 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 1on1A1 LEU 46 HB3 0.09 -0.12 -0.05 -0.04 1.64 1.52 1on1A1 LEU 46 HG -0.13 0.19 -0.01 -0.04 1.64 1.65 1on1A1 LEU 46 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.70 1on1A1 LEU 46 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.63 1on1A1 ASP 47 H 0.03 0.51 -0.36 -0.55 8.40 8.03 1on1A1 ASP 47 HA 0.05 0.18 0.52 -0.75 4.63 4.62 1on1A1 ASP 47 HB2 0.03 0.02 0.05 -0.04 2.71 2.76 1on1A1 ASP 47 HB3 0.02 0.12 0.18 -0.04 2.70 2.97 1on1A1 LYS 48 H 0.03 0.46 -0.07 -0.55 8.42 8.28 1on1A1 LYS 48 HA 0.01 0.02 0.45 -0.75 4.32 4.05 1on1A1 LYS 48 HB2 0.01 0.01 0.18 -0.04 1.87 2.03 1on1A1 LYS 48 HB3 0.02 0.09 0.22 -0.04 1.79 2.08 1on1A1 LYS 48 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1on1A1 LYS 48 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 1on1A1 LYS 48 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1on1A1 LYS 48 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1on1A1 LYS 48 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1on1A1 LYS 48 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 1on1A1 ASP 49 H 0.07 0.48 -0.25 -0.55 8.40 8.15 1on1A1 ASP 49 HA -0.00 0.10 0.54 -0.75 4.63 4.51 1on1A1 ASP 49 HB2 0.31 0.01 0.09 -0.04 2.71 3.08 1on1A1 ASP 49 HB3 0.18 -0.06 0.13 -0.04 2.70 2.92 1on1A1 GLU 50 H -0.00 0.45 -0.73 -0.55 8.60 7.77 1on1A1 GLU 50 HA -0.03 0.15 0.36 -0.75 4.29 4.01 1on1A1 GLU 50 HB2 -0.18 0.18 -0.01 -0.04 2.09 2.04 1on1A1 GLU 50 HB3 -0.09 -0.15 0.22 -0.04 1.99 1.92 1on1A1 GLU 50 HG2 -0.04 -0.00 0.03 -0.04 2.34 2.29 1on1A1 GLU 50 HG3 -0.05 0.16 -0.20 -0.04 2.34 2.21 1on1A1 TYR 51 H 0.13 0.67 0.01 -0.55 8.29 8.54 1on1A1 TYR 51 HA 0.03 0.02 0.73 -0.75 4.56 4.58 1on1A1 TYR 51 HB2 0.02 0.07 0.05 -0.04 3.06 3.16 1on1A1 TYR 51 HB3 0.04 -0.10 0.05 -0.04 2.98 2.93 1on1A1 TYR 51 HD2 0.02 -0.02 -0.05 -0.04 7.15 7.05 1on1A1 TYR 51 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1on1A1 LEU 52 H 0.10 0.38 0.03 -0.55 8.37 8.34 1on1A1 LEU 52 HA 0.07 0.04 0.65 -0.75 4.35 4.36 1on1A1 LEU 52 HB2 0.07 -0.03 -0.03 -0.04 1.64 1.61 1on1A1 LEU 52 HB3 0.11 0.03 -0.24 -0.04 1.64 1.49 1on1A1 LEU 52 HG 0.11 -0.08 -0.36 -0.04 1.64 1.27 1on1A1 LEU 52 HD13 0.05 0.03 -0.34 -0.04 0.93 0.63 1on1A1 LEU 52 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 1on1A1 ILE 53 H 0.05 0.52 0.21 -0.55 8.25 8.48 1on1A1 ILE 53 HA 0.03 0.27 0.81 -0.75 4.18 4.52 1on1A1 ILE 53 HB 0.03 0.03 0.12 -0.04 1.89 2.02 1on1A1 ILE 53 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 1on1A1 ILE 53 HG13 0.02 0.08 -0.06 -0.04 1.21 1.20 1on1A1 ILE 53 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1on1A1 ILE 53 HD13 0.02 -0.06 -0.34 -0.04 0.88 0.47 1on1A1 GLY 59 HA2 0.00 -0.05 0.27 -0.51 4.01 3.73 1on1A1 GLY 59 HA3 0.02 -0.13 0.27 -0.51 4.01 3.66 1on1A1 LEU 60 H 0.05 0.10 -0.05 -0.55 8.37 7.92 1on1A1 LEU 60 HA 0.04 0.06 -0.34 -0.75 4.35 3.35 1on1A1 LEU 60 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.53 1on1A1 LEU 60 HB3 0.04 -0.00 -0.10 -0.04 1.64 1.54 1on1A1 LEU 60 HG 0.06 0.11 0.06 -0.04 1.64 1.84 1on1A1 LEU 60 HD13 0.07 -0.00 -0.35 -0.04 0.93 0.60 1on1A1 LEU 60 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.80 1on1A1 VAL 61 H 0.04 -0.00 0.24 -0.55 8.24 7.97 1on1A1 VAL 61 HA 0.05 0.21 0.88 -0.75 4.13 4.52 1on1A1 VAL 61 HB 0.03 -0.12 0.10 -0.04 2.12 2.09 1on1A1 VAL 61 HG13 0.03 0.06 -0.09 -0.04 0.97 0.93 1on1A1 VAL 61 HG23 0.03 0.06 -0.16 -0.04 0.95 0.84 1on1A1 LEU 62 H 0.06 0.18 0.11 -0.55 8.37 8.17 1on1A1 LEU 62 HA 0.09 0.12 0.72 -0.75 4.35 4.53 1on1A1 LEU 62 HB2 0.10 -0.00 0.06 -0.04 1.64 1.75 1on1A1 LEU 62 HB3 0.13 0.03 -0.01 -0.04 1.64 1.74 1on1A1 LEU 62 HG 0.09 -0.03 -0.09 -0.04 1.64 1.57 1on1A1 LEU 62 HD13 0.21 0.01 -0.16 -0.04 0.93 0.96 1on1A1 LEU 62 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1on1A1 THR 63 H 0.08 0.56 0.17 -0.55 8.28 8.55 1on1A1 THR 63 HA 0.04 0.17 0.55 -0.75 4.39 4.40 1on1A1 THR 63 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 1on1A1 THR 63 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 1on1A1 SER 64 H 0.02 0.23 0.16 -0.55 8.46 8.32 1on1A1 SER 64 HA 0.05 0.10 0.39 -0.75 4.49 4.28 1on1A1 SER 64 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1on1A1 SER 64 HB3 0.02 0.06 0.14 -0.04 3.93 4.11 1on1A1 LYS 65 H 0.01 0.10 -0.21 -0.55 8.42 7.77 1on1A1 LYS 65 HA 0.02 0.08 0.45 -0.75 4.32 4.11 1on1A1 LYS 65 HB2 -0.06 -0.01 0.12 -0.04 1.87 1.89 1on1A1 LYS 65 HB3 -0.08 0.14 0.17 -0.04 1.79 1.99 1on1A1 LYS 65 HG2 -0.25 -0.01 -0.20 -0.04 1.46 0.96 1on1A1 LYS 65 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.33 1on1A1 LYS 65 HD2 -0.15 -0.06 0.02 -0.04 1.69 1.46 1on1A1 LYS 65 HD3 -0.23 0.11 0.04 -0.04 1.68 1.56 1on1A1 LYS 65 HE2 -0.40 -0.10 -0.02 -0.04 2.99 2.43 1on1A1 LYS 65 HE3 -0.35 0.04 0.02 -0.04 2.99 2.66 1on1A1 GLY 66 H 0.09 0.12 -0.11 -0.55 8.43 7.98 1on1A1 GLY 66 HA2 0.33 0.03 0.51 -0.51 4.01 4.37 1on1A1 GLY 66 HA3 0.21 0.24 0.44 -0.51 4.01 4.39 1on1A1 LYS 67 H 0.11 0.58 -0.18 -0.55 8.42 8.38 1on1A1 LYS 67 HA 0.26 0.03 0.46 -0.75 4.32 4.31 1on1A1 LYS 67 HB2 0.10 0.05 0.11 -0.04 1.87 2.10 1on1A1 LYS 67 HB3 0.18 -0.02 -0.03 -0.04 1.79 1.88 1on1A1 LYS 67 HG2 0.16 -0.04 -0.03 -0.04 1.46 1.51 1on1A1 LYS 67 HG3 0.11 0.12 -0.18 -0.04 1.46 1.47 1on1A1 LYS 67 HD2 0.07 -0.06 -0.14 -0.04 1.69 1.52 1on1A1 LYS 67 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.66 1on1A1 LYS 67 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1on1A1 LYS 67 HE3 0.06 0.29 -0.14 -0.04 2.99 3.16 1on1A1 LYS 68 H 0.07 0.60 -0.11 -0.55 8.42 8.43 1on1A1 LYS 68 HA 0.03 0.02 0.41 -0.75 4.32 4.03 1on1A1 LYS 68 HB2 0.05 0.10 0.15 -0.04 1.87 2.13 1on1A1 LYS 68 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 1on1A1 LYS 68 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1on1A1 LYS 68 HG3 0.03 0.39 0.14 -0.04 1.46 1.99 1on1A1 LYS 68 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1on1A1 LYS 68 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1on1A1 LYS 68 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1on1A1 LYS 68 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1on1A1 ILE 69 H 0.09 0.37 -0.29 -0.55 8.25 7.87 1on1A1 ILE 69 HA 0.10 0.03 0.42 -0.75 4.18 3.98 1on1A1 ILE 69 HB 0.12 0.11 0.15 -0.04 1.89 2.22 1on1A1 ILE 69 HG12 0.17 0.25 0.14 -0.04 1.49 2.00 1on1A1 ILE 69 HG13 0.30 -0.03 0.03 -0.04 1.21 1.47 1on1A1 ILE 69 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1on1A1 ILE 69 HD13 0.15 -0.01 -0.01 -0.04 0.88 0.97 1on1A1 GLY 70 H -0.01 0.58 -0.11 -0.55 8.43 8.34 1on1A1 GLY 70 HA2 -0.14 -0.02 0.31 -0.51 4.01 3.64 1on1A1 GLY 70 HA3 -0.35 0.08 0.31 -0.51 4.01 3.54 1on1A1 LYS 71 H -0.40 0.67 -0.13 -0.55 8.42 8.00 1on1A1 LYS 71 HA -0.50 0.01 0.39 -0.75 4.32 3.47 1on1A1 LYS 71 HB2 -0.02 0.02 0.10 -0.04 1.87 1.92 1on1A1 LYS 71 HB3 -0.05 0.13 0.13 -0.04 1.79 1.95 1on1A1 LYS 71 HG2 0.02 -0.03 -0.23 -0.04 1.46 1.19 1on1A1 LYS 71 HG3 0.07 -0.03 0.03 -0.04 1.46 1.50 1on1A1 LYS 71 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1on1A1 LYS 71 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1on1A1 LYS 71 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.05 1on1A1 LYS 71 HE3 0.11 0.02 -0.02 -0.04 2.99 3.05 1on1A1 ARG 72 H -0.02 0.46 -0.26 -0.55 8.46 8.08 1on1A1 ARG 72 HA 0.22 0.00 0.44 -0.75 4.34 4.25 1on1A1 ARG 72 HB2 0.18 0.15 0.20 -0.04 1.90 2.39 1on1A1 ARG 72 HB3 0.51 -0.07 0.01 -0.04 1.80 2.21 1on1A1 ARG 72 HG2 0.09 0.34 0.13 -0.04 1.67 2.19 1on1A1 ARG 72 HG3 0.22 -0.06 0.01 -0.04 1.67 1.80 1on1A1 ARG 72 HD2 0.37 -0.04 0.04 -0.04 3.22 3.54 1on1A1 ARG 72 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 1on1A1 LEU 73 H -0.00 0.65 -0.08 -0.55 8.37 8.38 1on1A1 LEU 73 HA 0.00 0.02 0.45 -0.75 4.35 4.06 1on1A1 LEU 73 HB2 -0.01 0.10 0.15 -0.04 1.64 1.84 1on1A1 LEU 73 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 1on1A1 LEU 73 HG 0.04 0.28 0.05 -0.04 1.64 1.96 1on1A1 LEU 73 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.86 1on1A1 LEU 73 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1on1A1 VAL 74 H -0.06 0.62 -0.11 -0.55 8.24 8.15 1on1A1 VAL 74 HA 0.06 0.01 0.47 -0.75 4.13 3.91 1on1A1 VAL 74 HB 0.03 0.11 0.14 -0.04 2.12 2.37 1on1A1 VAL 74 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.92 1on1A1 VAL 74 HG23 0.14 0.03 0.02 -0.04 0.95 1.10 1on1A1 TYR 75 H 0.18 0.55 -0.18 -0.55 8.29 8.29 1on1A1 TYR 75 HA 0.06 -0.00 0.39 -0.75 4.56 4.25 1on1A1 TYR 75 HB2 0.07 0.01 0.12 -0.04 3.06 3.23 1on1A1 TYR 75 HB3 0.10 0.16 0.22 -0.04 2.98 3.42 1on1A1 TYR 75 HD2 0.14 0.04 -0.05 -0.04 7.15 7.24 1on1A1 TYR 75 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.90 1on1A1 ARG 76 H 0.10 0.58 -0.18 -0.55 8.46 8.41 1on1A1 ARG 76 HA -0.27 -0.01 0.46 -0.75 4.34 3.76 1on1A1 ARG 76 HB2 -0.12 0.10 0.16 -0.04 1.90 2.01 1on1A1 ARG 76 HB3 -0.23 -0.03 0.03 -0.04 1.80 1.52 1on1A1 ARG 76 HG2 -0.37 -0.09 0.02 -0.04 1.67 1.19 1on1A1 ARG 76 HG3 0.11 0.10 0.08 -0.04 1.67 1.91 1on1A1 ARG 76 HD2 -0.98 -0.09 -0.06 -0.04 3.22 2.05 1on1A1 ARG 76 HD3 -0.18 0.01 -0.17 -0.04 3.22 2.83 1on1A1 HIS 77 H 0.03 0.61 -0.12 -0.55 8.41 8.39 1on1A1 HIS 77 HA -0.12 -0.00 0.39 -0.75 4.63 4.14 1on1A1 HIS 77 HB2 -0.07 0.04 0.11 -0.04 3.26 3.30 1on1A1 HIS 77 HB3 -0.02 0.09 0.17 -0.04 3.20 3.40 1on1A1 HIS 77 HD2 0.02 0.00 -0.43 -0.04 6.97 6.52 1on1A1 HIS 77 HE1 -0.20 0.01 -0.03 -0.04 7.75 7.49 1on1A1 GLU 78 H 0.07 0.68 -0.10 -0.55 8.60 8.70 1on1A1 GLU 78 HA 0.12 -0.02 0.40 -0.75 4.29 4.05 1on1A1 GLU 78 HB2 -0.03 0.12 0.15 -0.04 2.09 2.30 1on1A1 GLU 78 HB3 0.02 -0.06 0.00 -0.04 1.99 1.91 1on1A1 GLU 78 HG2 0.08 0.18 0.08 -0.04 2.34 2.64 1on1A1 GLU 78 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.33 1on1A1 LEU 79 H -0.26 0.65 -0.13 -0.55 8.37 8.08 1on1A1 LEU 79 HA -0.11 0.00 0.43 -0.75 4.35 3.92 1on1A1 LEU 79 HB2 -0.61 0.03 0.11 -0.04 1.64 1.13 1on1A1 LEU 79 HB3 -0.36 0.09 0.16 -0.04 1.64 1.50 1on1A1 LEU 79 HG -0.10 -0.03 -0.29 -0.04 1.64 1.18 1on1A1 LEU 79 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1on1A1 LEU 79 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1on1A1 LEU 80 H -0.14 0.63 -0.17 -0.55 8.37 8.14 1on1A1 LEU 80 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 1on1A1 LEU 80 HB2 -0.20 0.15 0.18 -0.04 1.64 1.72 1on1A1 LEU 80 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.47 1on1A1 LEU 80 HG -0.16 0.14 0.09 -0.04 1.64 1.66 1on1A1 LEU 80 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1on1A1 LEU 80 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 1on1A1 GLU 81 H -0.08 0.55 -0.13 -0.55 8.60 8.38 1on1A1 GLU 81 HA -0.05 -0.01 0.44 -0.75 4.29 3.92 1on1A1 GLU 81 HB2 0.03 0.14 0.14 -0.04 2.09 2.37 1on1A1 GLU 81 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 1on1A1 GLU 81 HG2 -0.09 -0.06 -0.05 -0.04 2.34 2.10 1on1A1 GLU 81 HG3 -0.04 0.16 -0.01 -0.04 2.34 2.40 1on1A1 GLN 82 H 0.01 0.54 -0.18 -0.55 8.47 8.29 1on1A1 GLN 82 HA 0.01 0.00 0.39 -0.75 4.36 4.01 1on1A1 GLN 82 HB2 0.01 0.16 0.16 -0.04 2.15 2.44 1on1A1 GLN 82 HB3 0.05 0.06 0.04 -0.04 2.02 2.13 1on1A1 GLN 82 HG2 0.04 -0.01 -0.00 -0.04 2.40 2.39 1on1A1 GLN 82 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 1on1A1 GLN 82 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.91 1on1A1 GLN 82 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1on1A1 PHE 83 H 0.14 0.54 -0.18 -0.55 8.34 8.30 1on1A1 PHE 83 HA -0.02 0.01 0.44 -0.75 4.62 4.31 1on1A1 PHE 83 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 1on1A1 PHE 83 HB3 -0.06 0.10 0.21 -0.04 3.06 3.28 1on1A1 PHE 83 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.23 1on1A1 PHE 83 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1on1A1 PHE 83 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 1on1A1 LEU 84 H -0.08 0.59 -0.06 -0.55 8.37 8.27 1on1A1 LEU 84 HA -0.62 0.02 0.37 -0.75 4.35 3.36 1on1A1 LEU 84 HB2 -0.11 0.08 0.11 -0.04 1.64 1.67 1on1A1 LEU 84 HB3 -0.17 -0.08 -0.00 -0.04 1.64 1.35 1on1A1 LEU 84 HG -0.01 0.19 0.07 -0.04 1.64 1.85 1on1A1 LEU 84 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1on1A1 LEU 84 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 1on1A1 ARG 85 H -0.10 0.55 -0.29 -0.55 8.46 8.06 1on1A1 ARG 85 HA -0.09 0.06 0.43 -0.75 4.34 3.99 1on1A1 ARG 85 HB2 -0.04 0.03 0.10 -0.04 1.90 1.95 1on1A1 ARG 85 HB3 -0.04 0.08 0.17 -0.04 1.80 1.97 1on1A1 ARG 85 HG2 -0.04 0.01 -0.16 -0.04 1.67 1.44 1on1A1 ARG 85 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1on1A1 ARG 85 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1on1A1 ARG 85 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1on1A1 ILE 86 H -0.10 0.67 -0.05 -0.55 8.25 8.22 1on1A1 ILE 86 HA -0.12 -0.01 0.38 -0.75 4.18 3.69 1on1A1 ILE 86 HB -0.08 0.11 0.19 -0.04 1.89 2.07 1on1A1 ILE 86 HG12 -0.02 -0.08 0.05 -0.04 1.49 1.40 1on1A1 ILE 86 HG13 -0.01 0.23 0.14 -0.04 1.21 1.53 1on1A1 ILE 86 HG23 -0.29 -0.03 -0.13 -0.04 0.93 0.44 1on1A1 ILE 86 HD13 0.10 -0.04 -0.01 -0.04 0.88 0.89 1on1A1 ILE 87 H -0.32 0.44 -0.25 -0.55 8.25 7.57 1on1A1 ILE 87 HA -0.30 0.11 0.61 -0.75 4.18 3.84 1on1A1 ILE 87 HB -0.21 -0.04 0.13 -0.04 1.89 1.73 1on1A1 ILE 87 HG12 -0.62 0.15 0.08 -0.04 1.49 1.07 1on1A1 ILE 87 HG13 -0.30 -0.01 -0.20 -0.04 1.21 0.66 1on1A1 ILE 87 HG23 -0.28 0.03 -0.02 -0.04 0.93 0.62 1on1A1 ILE 87 HD13 -0.46 -0.04 -0.05 -0.04 0.88 0.29 1on1A1 GLY 88 H -0.17 0.41 -0.67 -0.55 8.43 7.46 1on1A1 GLY 88 HA2 -0.10 0.03 0.24 -0.51 4.01 3.68 1on1A1 GLY 88 HA3 -0.10 0.07 0.50 -0.51 4.01 3.97 1on1A1 VAL 89 H -0.15 0.53 0.01 -0.55 8.24 8.08 1on1A1 VAL 89 HA -0.08 0.01 0.42 -0.75 4.13 3.73 1on1A1 VAL 89 HB -0.12 0.02 -0.10 -0.04 2.12 1.88 1on1A1 VAL 89 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.71 1on1A1 VAL 89 HG23 -0.15 0.01 -0.02 -0.04 0.95 0.74 1on1A1 ASP 90 H -0.04 0.10 0.15 -0.55 8.40 8.05 1on1A1 ASP 90 HA -0.03 0.10 0.42 -0.75 4.63 4.36 1on1A1 ASP 90 HB2 -0.02 -0.04 0.14 -0.04 2.71 2.75 1on1A1 ASP 90 HB3 -0.02 -0.10 0.03 -0.04 2.70 2.57 1on1A1 GLU 91 H -0.02 0.18 0.20 -0.55 8.60 8.41 1on1A1 GLU 91 HA -0.02 0.12 0.31 -0.75 4.29 3.95 1on1A1 GLU 91 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 1on1A1 GLU 91 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 1on1A1 GLU 91 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 1on1A1 GLU 91 HG3 -0.00 -0.03 -0.15 -0.04 2.34 2.11 1on1A1 GLU 92 H -0.01 0.09 -0.20 -0.55 8.60 7.94 1on1A1 GLU 92 HA 0.01 0.08 0.37 -0.75 4.29 3.99 1on1A1 GLU 92 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 1on1A1 GLU 92 HB3 0.00 0.03 0.03 -0.04 1.99 2.02 1on1A1 GLU 92 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1on1A1 GLU 92 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1on1A1 LYS 93 H -0.00 0.45 -0.40 -0.55 8.42 7.91 1on1A1 LYS 93 HA 0.02 0.13 0.70 -0.75 4.32 4.41 1on1A1 LYS 93 HB2 -0.02 0.12 0.00 -0.04 1.87 1.93 1on1A1 LYS 93 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1on1A1 LYS 93 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 1on1A1 LYS 93 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1on1A1 LYS 93 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1on1A1 LYS 93 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1on1A1 LYS 93 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1on1A1 LYS 93 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1on1A1 ILE 94 H 0.01 0.41 -0.19 -0.55 8.25 7.93 1on1A1 ILE 94 HA -0.03 0.04 0.33 -0.75 4.18 3.76 1on1A1 ILE 94 HB 0.02 0.12 0.14 -0.04 1.89 2.13 1on1A1 ILE 94 HG12 -0.06 -0.07 -0.16 -0.04 1.49 1.17 1on1A1 ILE 94 HG13 -0.03 0.14 -0.20 -0.04 1.21 1.07 1on1A1 ILE 94 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1on1A1 ILE 94 HD13 -0.04 0.06 -0.12 -0.04 0.88 0.73 1on1A1 TYR 95 H 0.16 0.24 -0.12 -0.55 8.29 8.02 1on1A1 TYR 95 HA 0.01 0.05 0.33 -0.75 4.56 4.19 1on1A1 TYR 95 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 1on1A1 TYR 95 HB3 0.02 0.02 0.08 -0.04 2.98 3.06 1on1A1 TYR 95 HD2 0.12 -0.00 -0.06 -0.04 7.15 7.16 1on1A1 TYR 95 HE2 0.01 0.02 -0.04 -0.04 6.85 6.81 1on1A1 ASN 96 H 0.11 0.19 -0.18 -0.55 8.53 8.10 1on1A1 ASN 96 HA -0.14 0.05 0.38 -0.75 4.76 4.30 1on1A1 ASN 96 HB2 0.02 0.07 0.08 -0.04 2.88 3.01 1on1A1 ASN 96 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.75 1on1A1 ASN 96 HD21 0.07 0.00 0.01 -0.04 7.03 7.08 1on1A1 ASN 96 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 1on1A1 ASP 97 H -0.04 0.38 -0.26 -0.55 8.40 7.94 1on1A1 ASP 97 HA -0.05 0.04 0.47 -0.75 4.63 4.33 1on1A1 ASP 97 HB2 -0.05 0.14 0.15 -0.04 2.71 2.91 1on1A1 ASP 97 HB3 -0.04 -0.04 -0.04 -0.04 2.70 2.53 1on1A1 VAL 98 H -0.14 0.65 -0.02 -0.55 8.24 8.18 1on1A1 VAL 98 HA -0.17 -0.01 0.39 -0.75 4.13 3.59 1on1A1 VAL 98 HB -0.37 0.11 0.14 -0.04 2.12 1.96 1on1A1 VAL 98 HG13 -0.69 0.00 -0.07 -0.04 0.97 0.17 1on1A1 VAL 98 HG23 -0.17 0.02 -0.11 -0.04 0.95 0.65 1on1A1 GLU 99 H -0.31 0.65 -0.09 -0.55 8.60 8.30 1on1A1 GLU 99 HA -0.16 -0.02 0.36 -0.75 4.29 3.71 1on1A1 GLU 99 HB2 -0.23 0.11 0.11 -0.04 2.09 2.03 1on1A1 GLU 99 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.80 1on1A1 GLU 99 HG2 -0.90 0.18 0.06 -0.04 2.34 1.65 1on1A1 GLU 99 HG3 -0.77 -0.04 -0.04 -0.04 2.34 1.45 1on1A1 GLY 100 H -0.09 0.39 -0.41 -0.55 8.43 7.76 1on1A1 GLY 100 HA2 0.03 0.06 0.55 -0.51 4.01 4.14 1on1A1 GLY 100 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 1on1A1 ILE 101 H -0.07 0.37 -0.09 -0.55 8.25 7.91 1on1A1 ILE 101 HA 0.10 0.22 1.04 -0.75 4.18 4.79 1on1A1 ILE 101 HB -0.01 -0.07 0.03 -0.04 1.89 1.80 1on1A1 ILE 101 HG12 -0.08 0.19 0.12 -0.04 1.49 1.68 1on1A1 ILE 101 HG13 -0.09 -0.02 -0.31 -0.04 1.21 0.75 1on1A1 ILE 101 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.84 1on1A1 ILE 101 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1on1A1 GLU 102 H -0.17 0.60 0.08 -0.55 8.60 8.57 1on1A1 GLU 102 HA -0.22 0.02 0.30 -0.75 4.29 3.63 1on1A1 GLU 102 HB2 -0.36 -0.06 -0.01 -0.04 2.09 1.62 1on1A1 GLU 102 HB3 -0.29 0.08 0.10 -0.04 1.99 1.84 1on1A1 GLU 102 HG2 -0.37 0.15 0.07 -0.04 2.34 2.15 1on1A1 GLU 102 HG3 -1.30 -0.05 -0.12 -0.04 2.34 0.82 1on1A1 HIS 103 H -0.26 0.19 -0.32 -0.55 8.41 7.47 1on1A1 HIS 103 HA -0.21 0.17 0.63 -0.75 4.63 4.46 1on1A1 HIS 103 HB2 -0.42 0.05 0.00 -0.04 3.26 2.85 1on1A1 HIS 103 HB3 -0.28 -0.07 0.15 -0.04 3.20 2.96 1on1A1 HIS 103 HD2 -0.08 0.12 0.01 -0.04 6.97 6.98 1on1A1 HIS 103 HE1 -0.05 0.00 -0.20 -0.04 7.75 7.46 1on1A1 HIS 104 H -0.07 0.49 -0.44 -0.55 8.41 7.85 1on1A1 HIS 104 HA -0.02 0.18 0.89 -0.75 4.63 4.94 1on1A1 HIS 104 HB2 -0.03 0.09 0.06 -0.04 3.26 3.35 1on1A1 HIS 104 HB3 -0.02 -0.06 0.17 -0.04 3.20 3.25 1on1A1 HIS 104 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1on1A1 HIS 104 HE1 0.03 0.02 -0.03 -0.04 7.75 7.71 1on1A1 LEU 105 H -0.11 0.27 -0.15 -0.55 8.37 7.84 1on1A1 LEU 105 HA -0.04 0.11 0.91 -0.75 4.35 4.58 1on1A1 LEU 105 HB2 -0.17 0.10 0.07 -0.04 1.64 1.60 1on1A1 LEU 105 HB3 -0.13 -0.06 -0.03 -0.04 1.64 1.39 1on1A1 LEU 105 HG -0.05 0.12 -0.16 -0.04 1.64 1.51 1on1A1 LEU 105 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.65 1on1A1 LEU 105 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1on1A1 SER 106 H -0.04 0.09 0.15 -0.55 8.46 8.12 1on1A1 SER 106 HA -0.04 0.20 0.49 -0.75 4.49 4.39 1on1A1 SER 106 HB2 0.06 -0.03 0.16 -0.04 3.95 4.10 1on1A1 SER 106 HB3 0.02 0.16 0.13 -0.04 3.93 4.19 1on1A1 TRP 107 H 0.19 0.22 0.17 -0.55 7.97 8.01 1on1A1 TRP 107 HA 0.01 0.15 0.44 -0.75 4.62 4.47 1on1A1 TRP 107 HB2 0.01 -0.01 0.16 -0.04 3.23 3.35 1on1A1 TRP 107 HB3 0.01 0.03 -0.02 -0.04 3.23 3.21 1on1A1 TRP 107 HD1 0.01 0.01 0.04 -0.04 7.22 7.24 1on1A1 TRP 107 HE1 0.02 0.03 -0.00 -0.04 10.20 10.20 1on1A1 TRP 107 HE3 0.04 -0.11 0.07 -0.04 7.59 7.54 1on1A1 TRP 107 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.41 1on1A1 TRP 107 HZ3 0.12 0.00 -0.04 -0.04 7.13 7.18 1on1A1 TRP 107 HH2 0.06 0.03 0.01 -0.04 7.19 7.24 1on1A1 ASN 108 H 0.16 0.08 -0.16 -0.55 8.53 8.06 1on1A1 ASN 108 HA 0.11 0.10 0.38 -0.75 4.76 4.60 1on1A1 ASN 108 HB2 0.08 0.03 0.09 -0.04 2.88 3.03 1on1A1 ASN 108 HB3 0.05 -0.03 0.05 -0.04 2.79 2.82 1on1A1 ASN 108 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1on1A1 ASN 108 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1on1A1 SER 109 H 0.02 0.05 -0.26 -0.55 8.46 7.73 1on1A1 SER 109 HA -0.03 0.06 0.38 -0.75 4.49 4.16 1on1A1 SER 109 HB2 -0.06 0.06 0.10 -0.04 3.95 4.02 1on1A1 SER 109 HB3 -0.08 0.06 -0.02 -0.04 3.93 3.85 1on1A1 ILE 110 H -0.03 0.49 -0.22 -0.55 8.25 7.94 1on1A1 ILE 110 HA -0.10 0.04 0.36 -0.75 4.18 3.73 1on1A1 ILE 110 HB -0.01 0.04 0.16 -0.04 1.89 2.04 1on1A1 ILE 110 HG12 -0.27 0.18 -0.10 -0.04 1.49 1.26 1on1A1 ILE 110 HG13 -0.58 0.02 -0.05 -0.04 1.21 0.56 1on1A1 ILE 110 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.79 1on1A1 ILE 110 HD13 -0.21 -0.00 -0.03 -0.04 0.88 0.60 1on1A1 ASP 111 H 0.19 0.69 -0.09 -0.55 8.40 8.65 1on1A1 ASP 111 HA 0.18 0.03 0.45 -0.75 4.63 4.54 1on1A1 ASP 111 HB2 0.14 0.09 0.14 -0.04 2.71 3.04 1on1A1 ASP 111 HB3 0.10 -0.04 0.03 -0.04 2.70 2.75 1on1A1 ARG 112 H 0.03 0.52 -0.18 -0.55 8.46 8.28 1on1A1 ARG 112 HA 0.01 0.03 0.51 -0.75 4.34 4.14 1on1A1 ARG 112 HB2 -0.03 0.08 0.14 -0.04 1.90 2.06 1on1A1 ARG 112 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.73 1on1A1 ARG 112 HG2 0.02 0.12 0.05 -0.04 1.67 1.82 1on1A1 ARG 112 HG3 -0.00 -0.04 -0.02 -0.04 1.67 1.56 1on1A1 ARG 112 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1on1A1 ARG 112 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1on1A1 ILE 113 H -0.06 0.55 -0.20 -0.55 8.25 7.99 1on1A1 ILE 113 HA -0.20 0.02 0.49 -0.75 4.18 3.74 1on1A1 ILE 113 HB -0.18 0.15 0.17 -0.04 1.89 2.00 1on1A1 ILE 113 HG12 -0.65 -0.04 0.01 -0.04 1.49 0.77 1on1A1 ILE 113 HG13 -0.24 0.10 0.05 -0.04 1.21 1.07 1on1A1 ILE 113 HG23 -0.43 -0.02 -0.11 -0.04 0.93 0.33 1on1A1 ILE 113 HD13 -0.37 -0.02 -0.08 -0.04 0.88 0.36 1on1A1 GLY 114 H 0.03 0.45 -0.21 -0.55 8.43 8.15 1on1A1 GLY 114 HA2 0.07 0.02 0.42 -0.51 4.01 4.01 1on1A1 GLY 114 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 1on1A1 ASP 115 H 0.05 0.45 -0.20 -0.55 8.40 8.15 1on1A1 ASP 115 HA 0.07 0.02 0.44 -0.75 4.63 4.40 1on1A1 ASP 115 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 1on1A1 ASP 115 HB3 0.03 -0.05 0.03 -0.04 2.70 2.68 1on1A1 LEU 116 H 0.04 0.44 -0.29 -0.55 8.37 8.01 1on1A1 LEU 116 HA 0.08 0.00 0.42 -0.75 4.35 4.10 1on1A1 LEU 116 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 1on1A1 LEU 116 HB3 0.07 0.15 0.20 -0.04 1.64 2.02 1on1A1 LEU 116 HG 0.48 -0.00 -0.21 -0.04 1.64 1.87 1on1A1 LEU 116 HD13 0.17 -0.02 0.02 -0.04 0.93 1.06 1on1A1 LEU 116 HD23 0.23 -0.00 -0.02 -0.04 0.89 1.05 1on1A1 VAL 117 H 0.14 0.60 -0.11 -0.55 8.24 8.32 1on1A1 VAL 117 HA 0.30 0.03 0.42 -0.75 4.13 4.12 1on1A1 VAL 117 HB 0.12 0.12 0.17 -0.04 2.12 2.48 1on1A1 VAL 117 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 1on1A1 VAL 117 HG23 0.17 0.04 0.01 -0.04 0.95 1.12 1on1A1 GLN 118 H 0.13 0.47 -0.27 -0.55 8.47 8.25 1on1A1 GLN 118 HA 0.09 -0.00 0.38 -0.75 4.36 4.07 1on1A1 GLN 118 HB2 0.08 0.03 0.11 -0.04 2.15 2.33 1on1A1 GLN 118 HB3 0.09 0.15 0.15 -0.04 2.02 2.37 1on1A1 GLN 118 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.37 1on1A1 GLN 118 HG3 0.05 -0.01 -0.17 -0.04 2.39 2.23 1on1A1 GLN 118 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 1on1A1 GLN 118 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1on1A1 TYR 119 H 0.19 0.50 -0.24 -0.55 8.29 8.19 1on1A1 TYR 119 HA -0.07 -0.02 0.41 -0.75 4.56 4.12 1on1A1 TYR 119 HB2 -0.10 -0.01 0.12 -0.04 3.06 3.04 1on1A1 TYR 119 HB3 -0.16 0.26 0.24 -0.04 2.98 3.29 1on1A1 TYR 119 HD2 -0.81 0.03 -0.04 -0.04 7.15 6.30 1on1A1 TYR 119 HE2 -0.47 -0.01 -0.04 -0.04 6.85 6.28 1on1A1 PHE 120 H 0.24 0.46 -0.17 -0.55 8.34 8.33 1on1A1 PHE 120 HA -0.20 0.02 0.52 -0.75 4.62 4.21 1on1A1 PHE 120 HB2 0.08 0.12 0.10 -0.04 3.15 3.42 1on1A1 PHE 120 HB3 0.02 -0.06 -0.00 -0.04 3.06 2.98 1on1A1 PHE 120 HD2 0.11 0.02 -0.12 -0.04 7.28 7.25 1on1A1 PHE 120 HE2 0.16 0.01 -0.09 -0.04 7.38 7.42 1on1A1 PHE 120 HZ 0.16 -0.02 -0.04 -0.04 7.32 7.38 1on1A1 GLU 121 H 0.12 0.42 -0.24 -0.55 8.60 8.34 1on1A1 GLU 121 HA 0.06 0.04 0.49 -0.75 4.29 4.12 1on1A1 GLU 121 HB2 0.07 0.07 0.12 -0.04 2.09 2.30 1on1A1 GLU 121 HB3 0.05 -0.07 0.06 -0.04 1.99 1.98 1on1A1 GLU 121 HG2 0.12 0.24 0.05 -0.04 2.34 2.71 1on1A1 GLU 121 HG3 0.08 -0.07 -0.04 -0.04 2.34 2.26 1on1A1 GLU 122 H -0.05 0.39 -0.32 -0.55 8.60 8.07 1on1A1 GLU 122 HA -0.01 0.14 0.76 -0.75 4.29 4.42 1on1A1 GLU 122 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.07 1on1A1 GLU 122 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 1on1A1 GLU 122 HG2 -0.08 0.29 0.16 -0.04 2.34 2.68 1on1A1 GLU 122 HG3 -0.15 0.01 -0.04 -0.04 2.34 2.12 1on1A1 ASP 123 H -0.08 0.35 -0.40 -0.55 8.40 7.71 1on1A1 ASP 123 HA -0.04 0.09 0.65 -0.75 4.63 4.57 1on1A1 ASP 123 HB2 -0.11 0.13 -0.20 -0.04 2.71 2.49 1on1A1 ASP 123 HB3 -0.18 -0.01 0.16 -0.04 2.70 2.63 1on1A1 ASP 124 H -0.01 0.23 0.09 -0.55 8.40 8.17 1on1A1 ASP 124 HA 0.03 0.17 0.46 -0.75 4.63 4.53 1on1A1 ASP 124 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1on1A1 ASP 124 HB3 0.01 0.01 0.09 -0.04 2.70 2.76 1on1A1 ALA 125 H -0.01 0.09 -0.38 -0.55 8.40 7.56 1on1A1 ALA 125 HA 0.01 0.08 0.45 -0.75 4.34 4.13 1on1A1 ALA 125 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1on1A1 ARG 126 H -0.03 0.49 -0.17 -0.55 8.46 8.20 1on1A1 ARG 126 HA 0.05 0.03 0.48 -0.75 4.34 4.15 1on1A1 ARG 126 HB2 -0.11 0.26 0.23 -0.04 1.90 2.24 1on1A1 ARG 126 HB3 -0.18 -0.02 0.02 -0.04 1.80 1.57 1on1A1 ARG 126 HG2 -0.22 -0.03 0.02 -0.04 1.67 1.40 1on1A1 ARG 126 HG3 -0.18 -0.13 0.05 -0.04 1.67 1.37 1on1A1 ARG 126 HD2 -0.55 0.10 0.13 -0.04 3.22 2.86 1on1A1 ARG 126 HD3 -1.90 -0.00 -0.05 -0.04 3.22 1.23 1on1A1 LYS 127 H 0.13 0.24 -0.10 -0.55 8.42 8.13 1on1A1 LYS 127 HA 0.10 0.09 0.43 -0.75 4.32 4.19 1on1A1 LYS 127 HB2 0.04 0.10 0.20 -0.04 1.87 2.17 1on1A1 LYS 127 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 1on1A1 LYS 127 HG2 0.07 -0.00 0.05 -0.04 1.46 1.54 1on1A1 LYS 127 HG3 0.15 0.11 0.12 -0.04 1.46 1.80 1on1A1 LYS 127 HD2 0.03 -0.06 0.05 -0.04 1.69 1.66 1on1A1 LYS 127 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1on1A1 LYS 127 HE2 0.06 -0.03 -0.10 -0.04 2.99 2.88 1on1A1 LYS 127 HE3 0.08 0.21 -0.19 -0.04 2.99 3.05 1on1A1 LYS 128 H 0.05 0.43 -0.16 -0.55 8.42 8.18 1on1A1 LYS 128 HA 0.02 0.05 0.45 -0.75 4.32 4.09 1on1A1 LYS 128 HB2 0.02 0.07 0.16 -0.04 1.87 2.09 1on1A1 LYS 128 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 1on1A1 LYS 128 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 1on1A1 LYS 128 HG3 0.02 0.26 0.10 -0.04 1.46 1.80 1on1A1 LYS 128 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 1on1A1 LYS 128 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1on1A1 LYS 128 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1on1A1 LYS 128 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1on1A1 ASP 129 H 0.06 0.56 -0.13 -0.55 8.40 8.35 1on1A1 ASP 129 HA 0.04 -0.00 0.44 -0.75 4.63 4.36 1on1A1 ASP 129 HB2 0.10 0.11 0.19 -0.04 2.71 3.07 1on1A1 ASP 129 HB3 0.07 -0.05 0.03 -0.04 2.70 2.71 1on1A1 LEU 130 H 0.13 0.55 -0.20 -0.55 8.37 8.30 1on1A1 LEU 130 HA 0.09 -0.00 0.48 -0.75 4.35 4.17 1on1A1 LEU 130 HB2 0.26 -0.03 0.11 -0.04 1.64 1.94 1on1A1 LEU 130 HB3 0.02 0.16 0.20 -0.04 1.64 1.97 1on1A1 LEU 130 HG -0.06 0.03 -0.22 -0.04 1.64 1.35 1on1A1 LEU 130 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 1on1A1 LEU 130 HD23 -0.36 0.01 0.00 -0.04 0.89 0.50 1on1A1 LYS 131 H 0.02 0.52 -0.14 -0.55 8.42 8.27 1on1A1 LYS 131 HA -0.02 0.05 0.42 -0.75 4.32 4.01 1on1A1 LYS 131 HB2 -0.01 0.15 0.17 -0.04 1.87 2.13 1on1A1 LYS 131 HB3 0.00 0.07 0.13 -0.04 1.79 1.95 1on1A1 LYS 131 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 1on1A1 LYS 131 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1on1A1 LYS 131 HD2 -0.04 0.01 0.06 -0.04 1.69 1.68 1on1A1 LYS 131 HD3 -0.04 0.05 0.02 -0.04 1.68 1.66 1on1A1 LYS 131 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.89 1on1A1 LYS 131 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 1on1A1 SER 132 H 0.02 0.49 -0.25 -0.55 8.46 8.18 1on1A1 SER 132 HA 0.01 0.00 0.43 -0.75 4.49 4.18 1on1A1 SER 132 HB2 0.02 0.19 0.16 -0.04 3.95 4.28 1on1A1 SER 132 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1on1A1 ILE 133 H 0.02 0.41 -0.27 -0.55 8.25 7.86 1on1A1 ILE 133 HA 0.01 -0.02 0.44 -0.75 4.18 3.86 1on1A1 ILE 133 HB 0.03 0.24 0.18 -0.04 1.89 2.29 1on1A1 ILE 133 HG12 0.03 -0.08 0.05 -0.04 1.49 1.45 1on1A1 ILE 133 HG13 0.04 0.22 0.14 -0.04 1.21 1.57 1on1A1 ILE 133 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 1on1A1 ILE 133 HD13 0.06 -0.03 0.01 -0.04 0.88 0.88 1on1A1 GLN 134 H -0.00 0.37 -0.23 -0.55 8.47 8.06 1on1A1 GLN 134 HA -0.01 -0.00 0.37 -0.75 4.36 3.97 1on1A1 GLN 134 HB2 -0.02 0.19 0.15 -0.04 2.15 2.44 1on1A1 GLN 134 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 1on1A1 GLN 134 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 1on1A1 GLN 134 HG3 -0.02 0.14 0.07 -0.04 2.39 2.54 1on1A1 GLN 134 HE21 -0.08 -0.02 -0.19 -0.04 6.97 6.64 1on1A1 GLN 134 HE22 -0.06 -0.02 -0.21 -0.04 7.69 7.35 1on1A1 LYS 135 H -0.00 0.29 -0.40 -0.55 8.42 7.75 1on1A1 LYS 135 HA -0.01 -0.00 0.43 -0.75 4.32 3.99 1on1A1 LYS 135 HB2 0.00 0.14 0.14 -0.04 1.87 2.10 1on1A1 LYS 135 HB3 -0.00 -0.09 0.05 -0.04 1.79 1.71 1on1A1 LYS 135 HG2 -0.00 0.39 0.21 -0.04 1.46 2.02 1on1A1 LYS 135 HG3 -0.00 -0.11 0.03 -0.04 1.46 1.34 1on1A1 LYS 135 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.59 1on1A1 LYS 135 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.57 1on1A1 LYS 135 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1on1A1 LYS 135 HE3 -0.01 0.11 -0.03 -0.04 2.99 3.02 1on1A1 LYS 136 H 0.00 0.37 -0.20 -0.55 8.42 8.04 1on1A1 LYS 136 HA 0.00 -0.03 0.17 -0.75 4.32 3.71 1on1A1 LYS 136 HB2 0.01 0.25 0.14 -0.04 1.87 2.23 1on1A1 LYS 136 HB3 0.00 -0.10 0.08 -0.04 1.79 1.74 1on1A1 LYS 136 HG2 0.01 0.31 0.11 -0.04 1.46 1.85 1on1A1 LYS 136 HG3 0.01 -0.09 0.03 -0.04 1.46 1.37 1on1A1 LYS 136 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1on1A1 LYS 136 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1on1A1 LYS 136 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1on1A1 LYS 136 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97