============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 -33.053 -31.243 26.414 -99.200 -91.000 TYR 14 0.840 -36.815 -35.245 22.133 -99.200 -91.000 TYR 16 0.840 -45.555 -39.004 28.227 -99.200 -91.000 HIS 23 0.900 -40.739 -46.188 37.491 -99.200 -91.000 PHE 39 1.000 -31.030 -33.978 35.936 -99.200 -91.000 PHE 44 1.000 -26.090 -28.948 25.773 -99.200 -91.000 HIS 56 0.900 -8.324 -21.780 26.042 -99.200 -91.000 TYR 57 0.840 -8.521 -25.964 31.392 -99.200 -91.000 HIS 83 0.900 -23.838 -47.859 36.540 -99.200 -91.000 TYR 95 0.840 -23.727 -41.730 14.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mgqH1 LYS 24 HA -0.01 -0.11 0.19 -0.75 4.32 3.64 3mgqH1 LYS 24 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 3mgqH1 LYS 24 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 3mgqH1 LYS 24 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.44 3mgqH1 LYS 24 HG3 -0.01 0.02 0.04 -0.04 1.46 1.48 3mgqH1 LYS 24 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3mgqH1 LYS 24 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 3mgqH1 LYS 24 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3mgqH1 LYS 24 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3mgqH1 LYS 25 H -0.01 0.19 0.07 -0.55 8.42 8.12 3mgqH1 LYS 25 HA -0.01 0.20 0.80 -0.75 4.32 4.56 3mgqH1 LYS 25 HB2 -0.01 0.03 0.19 -0.04 1.87 2.04 3mgqH1 LYS 25 HB3 -0.01 0.03 0.06 -0.04 1.79 1.84 3mgqH1 LYS 25 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 3mgqH1 LYS 25 HG3 -0.01 0.01 0.06 -0.04 1.46 1.49 3mgqH1 LYS 25 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 3mgqH1 LYS 25 HD3 -0.01 -0.02 -0.24 -0.04 1.68 1.38 3mgqH1 LYS 25 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 3mgqH1 LYS 25 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 3mgqH1 ARG 26 H -0.01 0.04 -0.22 -0.55 8.46 7.72 3mgqH1 ARG 26 HA -0.01 0.18 0.55 -0.75 4.34 4.31 3mgqH1 ARG 26 HB2 -0.00 0.02 0.09 -0.04 1.90 1.96 3mgqH1 ARG 26 HB3 -0.01 -0.13 0.16 -0.04 1.80 1.78 3mgqH1 ARG 26 HG2 -0.00 0.02 -0.13 -0.04 1.67 1.51 3mgqH1 ARG 26 HG3 -0.00 0.03 0.00 -0.04 1.67 1.66 3mgqH1 ARG 26 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 3mgqH1 ARG 26 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 3mgqH1 ARG 27 H -0.01 0.11 -0.01 -0.55 8.46 8.00 3mgqH1 ARG 27 HA -0.01 0.10 0.24 -0.75 4.34 3.92 3mgqH1 ARG 27 HB2 -0.01 0.02 0.04 -0.04 1.90 1.91 3mgqH1 ARG 27 HB3 -0.01 0.03 0.16 -0.04 1.80 1.94 3mgqH1 ARG 27 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.62 3mgqH1 ARG 27 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 3mgqH1 ARG 27 HD2 -0.01 0.02 0.01 -0.04 3.22 3.21 3mgqH1 ARG 27 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 3mgqH1 LYS 28 H -0.01 0.22 -1.68 -0.55 8.42 6.40 3mgqH1 LYS 28 HA -0.01 0.12 0.45 -0.75 4.32 4.13 3mgqH1 LYS 28 HB2 -0.01 0.06 -0.11 -0.04 1.87 1.77 3mgqH1 LYS 28 HB3 -0.01 0.10 -0.04 -0.04 1.79 1.80 3mgqH1 LYS 28 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.28 3mgqH1 LYS 28 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.35 3mgqH1 LYS 28 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 3mgqH1 LYS 28 HD3 -0.01 0.08 0.04 -0.04 1.68 1.75 3mgqH1 LYS 28 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 3mgqH1 LYS 28 HE3 -0.01 0.07 0.12 -0.04 2.99 3.14 3mgqH1 THR 29 H -0.01 0.30 -0.31 -0.55 8.28 7.71 3mgqH1 THR 29 HA -0.01 0.15 0.88 -0.75 4.39 4.65 3mgqH1 THR 29 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 3mgqH1 THR 29 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 3mgqH1 ARG 30 H -0.02 0.22 -0.07 -0.55 8.46 8.04 3mgqH1 ARG 30 HA -0.02 0.00 0.24 -0.75 4.34 3.81 3mgqH1 ARG 30 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 3mgqH1 ARG 30 HB3 -0.02 -0.03 -0.09 -0.04 1.80 1.62 3mgqH1 ARG 30 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.58 3mgqH1 ARG 30 HG3 -0.01 0.09 -0.02 -0.04 1.67 1.68 3mgqH1 ARG 30 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 3mgqH1 ARG 30 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 3mgqH1 LYS 31 H -0.02 0.17 0.19 -0.55 8.42 8.21 3mgqH1 LYS 31 HA -0.03 0.14 0.88 -0.75 4.32 4.55 3mgqH1 LYS 31 HB2 -0.02 0.09 0.12 -0.04 1.87 2.03 3mgqH1 LYS 31 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.82 3mgqH1 LYS 31 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 3mgqH1 LYS 31 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.43 3mgqH1 LYS 31 HD2 -0.02 0.06 0.06 -0.04 1.69 1.74 3mgqH1 LYS 31 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 3mgqH1 LYS 31 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3mgqH1 LYS 31 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 3mgqH1 GLU 32 H -0.06 0.19 0.05 -0.55 8.60 8.24 3mgqH1 GLU 32 HA -0.05 0.14 0.82 -0.75 4.29 4.45 3mgqH1 GLU 32 HB2 -0.10 -0.00 0.07 -0.04 2.09 2.01 3mgqH1 GLU 32 HB3 -0.06 0.03 -0.00 -0.04 1.99 1.91 3mgqH1 GLU 32 HG2 -0.10 -0.01 0.09 -0.04 2.34 2.28 3mgqH1 GLU 32 HG3 -0.18 -0.02 -0.10 -0.04 2.34 2.00 3mgqH1 SER 33 H -0.06 0.27 0.25 -0.55 8.46 8.37 3mgqH1 SER 33 HA -0.10 0.20 0.68 -0.75 4.49 4.52 3mgqH1 SER 33 HB2 0.02 0.09 0.11 -0.04 3.95 4.12 3mgqH1 SER 33 HB3 -0.01 0.11 -0.16 -0.04 3.93 3.83 3mgqH1 TYR 34 H 0.16 0.23 0.16 -0.55 8.29 8.29 3mgqH1 TYR 34 HA 0.23 0.19 0.58 -0.75 4.56 4.82 3mgqH1 TYR 34 HB2 0.07 0.03 0.11 -0.04 3.06 3.23 3mgqH1 TYR 34 HB3 0.11 -0.01 0.14 -0.04 2.98 3.18 3mgqH1 TYR 34 HD2 -0.05 0.00 0.05 -0.04 7.15 7.11 3mgqH1 TYR 34 HE2 -0.15 0.03 -0.06 -0.04 6.85 6.64 3mgqH1 ALA 35 H 0.11 0.09 -0.48 -0.55 8.40 7.57 3mgqH1 ALA 35 HA 0.13 0.06 0.23 -0.75 4.34 4.01 3mgqH1 ALA 35 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 3mgqH1 ILE 36 H -0.05 0.18 -0.07 -0.55 8.25 7.76 3mgqH1 ILE 36 HA -0.05 0.08 0.31 -0.75 4.18 3.77 3mgqH1 ILE 36 HB -0.24 0.06 0.05 -0.04 1.89 1.72 3mgqH1 ILE 36 HG12 -0.32 -0.01 0.05 -0.04 1.49 1.18 3mgqH1 ILE 36 HG13 -1.17 -0.03 -0.02 -0.04 1.21 -0.05 3mgqH1 ILE 36 HG23 -0.14 0.01 0.04 -0.04 0.93 0.80 3mgqH1 ILE 36 HD13 -0.40 0.02 -0.02 -0.04 0.88 0.45 3mgqH1 TYR 37 H -0.03 0.14 -0.26 -0.55 8.29 7.60 3mgqH1 TYR 37 HA 0.09 0.08 0.53 -0.75 4.56 4.51 3mgqH1 TYR 37 HB2 0.16 0.09 0.10 -0.04 3.06 3.38 3mgqH1 TYR 37 HB3 0.10 0.02 0.05 -0.04 2.98 3.12 3mgqH1 TYR 37 HD2 0.08 -0.00 0.02 -0.04 7.15 7.21 3mgqH1 TYR 37 HE2 0.00 0.04 0.00 -0.04 6.85 6.85 3mgqH1 VAL 38 H 0.25 0.58 0.00 -0.55 8.24 8.52 3mgqH1 VAL 38 HA 0.13 0.04 0.48 -0.75 4.13 4.02 3mgqH1 VAL 38 HB 0.16 0.06 0.09 -0.04 2.12 2.38 3mgqH1 VAL 38 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 3mgqH1 VAL 38 HG23 0.16 0.01 -0.09 -0.04 0.95 0.99 3mgqH1 TYR 39 H 0.21 0.77 -0.06 -0.55 8.29 8.66 3mgqH1 TYR 39 HA 0.03 -0.00 0.33 -0.75 4.56 4.16 3mgqH1 TYR 39 HB2 0.00 -0.03 0.06 -0.04 3.06 3.05 3mgqH1 TYR 39 HB3 -0.01 0.14 0.13 -0.04 2.98 3.19 3mgqH1 TYR 39 HD2 -0.00 -0.00 -0.09 -0.04 7.15 7.01 3mgqH1 TYR 39 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 3mgqH1 LYS 40 H 0.15 0.40 -0.22 -0.55 8.42 8.20 3mgqH1 LYS 40 HA 0.07 0.03 0.38 -0.75 4.32 4.05 3mgqH1 LYS 40 HB2 0.11 0.07 0.21 -0.04 1.87 2.22 3mgqH1 LYS 40 HB3 0.08 -0.02 -0.00 -0.04 1.79 1.80 3mgqH1 LYS 40 HG2 0.07 -0.03 0.04 -0.04 1.46 1.51 3mgqH1 LYS 40 HG3 0.09 0.08 0.08 -0.04 1.46 1.67 3mgqH1 LYS 40 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 3mgqH1 LYS 40 HD3 0.08 -0.00 -0.00 -0.04 1.68 1.72 3mgqH1 LYS 40 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 3mgqH1 LYS 40 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 3mgqH1 VAL 41 H 0.08 0.47 -0.11 -0.55 8.24 8.13 3mgqH1 VAL 41 HA 0.03 -0.00 0.42 -0.75 4.13 3.83 3mgqH1 VAL 41 HB 0.06 0.12 0.12 -0.04 2.12 2.37 3mgqH1 VAL 41 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 3mgqH1 VAL 41 HG23 0.08 0.05 0.07 -0.04 0.95 1.11 3mgqH1 LEU 42 H -0.03 0.46 -0.29 -0.55 8.37 7.96 3mgqH1 LEU 42 HA -0.01 -0.04 0.41 -0.75 4.35 3.95 3mgqH1 LEU 42 HB2 -0.08 -0.08 0.04 -0.04 1.64 1.48 3mgqH1 LEU 42 HB3 -0.27 0.21 0.16 -0.04 1.64 1.70 3mgqH1 LEU 42 HG -0.15 0.22 -0.16 -0.04 1.64 1.52 3mgqH1 LEU 42 HD13 -0.05 -0.06 -0.01 -0.04 0.93 0.77 3mgqH1 LEU 42 HD23 -0.16 -0.04 -0.16 -0.04 0.89 0.50 3mgqH1 LYS 43 H -0.14 0.39 -0.22 -0.55 8.42 7.90 3mgqH1 LYS 43 HA -0.07 0.07 0.17 -0.75 4.32 3.74 3mgqH1 LYS 43 HB2 -0.03 0.09 0.14 -0.04 1.87 2.03 3mgqH1 LYS 43 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.72 3mgqH1 LYS 43 HG2 -0.28 0.31 0.19 -0.04 1.46 1.64 3mgqH1 LYS 43 HG3 -0.04 -0.10 0.06 -0.04 1.46 1.34 3mgqH1 LYS 43 HD2 -0.32 -0.09 0.02 -0.04 1.69 1.26 3mgqH1 LYS 43 HD3 -0.07 -0.02 0.06 -0.04 1.68 1.61 3mgqH1 LYS 43 HE2 -0.14 -0.01 0.02 -0.04 2.99 2.82 3mgqH1 LYS 43 HE3 -0.41 -0.07 -0.03 -0.04 2.99 2.44 3mgqH1 GLN 44 H -0.01 0.33 -0.12 -0.55 8.47 8.12 3mgqH1 GLN 44 HA -0.01 0.00 0.37 -0.75 4.36 3.97 3mgqH1 GLN 44 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 3mgqH1 GLN 44 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 3mgqH1 GLN 44 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 3mgqH1 GLN 44 HG3 0.02 0.10 0.04 -0.04 2.39 2.51 3mgqH1 GLN 44 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 3mgqH1 GLN 44 HE22 0.04 0.01 -0.10 -0.04 7.69 7.61 3mgqH1 VAL 45 H 0.01 0.36 -0.50 -0.55 8.24 7.55 3mgqH1 VAL 45 HA -0.06 0.16 0.98 -0.75 4.13 4.46 3mgqH1 VAL 45 HB 0.04 -0.08 0.04 -0.04 2.12 2.07 3mgqH1 VAL 45 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3mgqH1 VAL 45 HG23 0.16 0.04 0.02 -0.04 0.95 1.13 3mgqH1 HIS 46 H 0.09 0.86 0.12 -0.55 8.41 8.93 3mgqH1 HIS 46 HA -0.03 0.11 0.62 -0.75 4.63 4.58 3mgqH1 HIS 46 HB2 -0.05 0.02 0.16 -0.04 3.26 3.36 3mgqH1 HIS 46 HB3 -0.03 -0.11 0.08 -0.04 3.20 3.09 3mgqH1 HIS 46 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 3mgqH1 HIS 46 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.59 3mgqH1 PRO 47 HA -0.03 0.05 0.47 -0.51 4.44 4.42 3mgqH1 PRO 47 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.16 3mgqH1 PRO 47 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 3mgqH1 PRO 47 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 3mgqH1 PRO 47 HG3 -0.03 0.20 0.04 -0.04 2.03 2.20 3mgqH1 PRO 47 HD2 -0.03 -0.02 0.12 -0.04 3.68 3.70 3mgqH1 PRO 47 HD3 -0.06 0.24 -0.20 -0.04 3.65 3.59 3mgqH1 ASP 48 H 0.02 0.09 -0.31 -0.55 8.40 7.65 3mgqH1 ASP 48 HA 0.01 0.09 0.34 -0.75 4.63 4.31 3mgqH1 ASP 48 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 3mgqH1 ASP 48 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 3mgqH1 THR 49 H 0.00 0.46 -0.58 -0.55 8.28 7.61 3mgqH1 THR 49 HA -0.00 0.08 0.81 -0.75 4.39 4.53 3mgqH1 THR 49 HB 0.01 0.14 0.02 -0.04 4.32 4.45 3mgqH1 THR 49 HG23 -0.07 0.04 -0.02 -0.04 1.22 1.13 3mgqH1 GLY 50 H -0.01 0.06 0.10 -0.55 8.43 8.03 3mgqH1 GLY 50 HA2 -0.03 0.24 0.78 -0.51 4.01 4.49 3mgqH1 GLY 50 HA3 0.03 -0.04 0.33 -0.51 4.01 3.82 3mgqH1 ILE 51 H 0.06 0.22 0.09 -0.55 8.25 8.06 3mgqH1 ILE 51 HA 0.01 0.04 0.74 -0.75 4.18 4.22 3mgqH1 ILE 51 HB -0.00 0.19 -0.45 -0.04 1.89 1.59 3mgqH1 ILE 51 HG12 0.04 0.03 -0.20 -0.04 1.49 1.32 3mgqH1 ILE 51 HG13 0.01 -0.05 0.01 -0.04 1.21 1.13 3mgqH1 ILE 51 HG23 0.12 -0.00 -0.08 -0.04 0.93 0.93 3mgqH1 ILE 51 HD13 0.03 0.01 -0.18 -0.04 0.88 0.70 3mgqH1 SER 52 H 0.01 0.12 0.15 -0.55 8.46 8.19 3mgqH1 SER 52 HA 0.02 0.20 0.53 -0.75 4.49 4.49 3mgqH1 SER 52 HB2 0.01 -0.00 0.19 -0.04 3.95 4.11 3mgqH1 SER 52 HB3 0.01 0.13 0.14 -0.04 3.93 4.17 3mgqH1 SER 53 H 0.02 0.21 0.18 -0.55 8.46 8.33 3mgqH1 SER 53 HA 0.02 0.14 0.49 -0.75 4.49 4.39 3mgqH1 SER 53 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 3mgqH1 SER 53 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 3mgqH1 LYS 54 H 0.01 0.12 -0.04 -0.55 8.42 7.96 3mgqH1 LYS 54 HA 0.02 0.12 0.36 -0.75 4.32 4.06 3mgqH1 LYS 54 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 3mgqH1 LYS 54 HB3 0.01 0.08 0.01 -0.04 1.79 1.84 3mgqH1 LYS 54 HG2 0.01 0.07 0.03 -0.04 1.46 1.54 3mgqH1 LYS 54 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 3mgqH1 LYS 54 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 3mgqH1 LYS 54 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 3mgqH1 LYS 54 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3mgqH1 LYS 54 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 3mgqH1 ALA 55 H 0.01 0.01 -0.26 -0.55 8.40 7.62 3mgqH1 ALA 55 HA 0.01 0.08 0.39 -0.75 4.34 4.07 3mgqH1 ALA 55 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3mgqH1 MET 56 H 0.03 0.63 -0.21 -0.55 8.47 8.38 3mgqH1 MET 56 HA 0.06 0.01 0.38 -0.75 4.52 4.22 3mgqH1 MET 56 HB2 0.07 0.06 0.01 -0.04 2.15 2.25 3mgqH1 MET 56 HB3 0.05 0.09 0.12 -0.04 2.03 2.25 3mgqH1 MET 56 HG2 0.06 0.00 -0.04 -0.04 2.63 2.62 3mgqH1 MET 56 HG3 0.07 -0.04 -0.20 -0.04 2.56 2.35 3mgqH1 MET 56 HE3 0.16 0.05 -0.06 -0.04 2.10 2.20 3mgqH1 SER 57 H 0.04 0.58 -0.22 -0.55 8.46 8.31 3mgqH1 SER 57 HA 0.05 -0.02 0.57 -0.75 4.49 4.34 3mgqH1 SER 57 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 3mgqH1 SER 57 HB3 0.03 0.13 0.20 -0.04 3.93 4.25 3mgqH1 ILE 58 H 0.03 0.68 0.07 -0.55 8.25 8.48 3mgqH1 ILE 58 HA 0.05 -0.00 0.46 -0.75 4.18 3.94 3mgqH1 ILE 58 HB 0.02 0.17 0.18 -0.04 1.89 2.22 3mgqH1 ILE 58 HG12 0.02 0.35 0.10 -0.04 1.49 1.91 3mgqH1 ILE 58 HG13 0.00 -0.07 0.00 -0.04 1.21 1.11 3mgqH1 ILE 58 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 3mgqH1 ILE 58 HD13 0.02 -0.02 0.01 -0.04 0.88 0.84 3mgqH1 MET 59 H 0.06 0.58 -0.17 -0.55 8.47 8.39 3mgqH1 MET 59 HA 0.14 0.01 0.33 -0.75 4.52 4.25 3mgqH1 MET 59 HB2 0.09 0.08 0.13 -0.04 2.15 2.41 3mgqH1 MET 59 HB3 0.12 -0.05 -0.01 -0.04 2.03 2.06 3mgqH1 MET 59 HG2 0.03 0.15 0.02 -0.04 2.63 2.79 3mgqH1 MET 59 HG3 0.04 -0.02 -0.06 -0.04 2.56 2.49 3mgqH1 MET 59 HE3 0.11 -0.00 -0.02 -0.04 2.10 2.14 3mgqH1 ASN 60 H 0.11 0.61 -0.09 -0.55 8.53 8.61 3mgqH1 ASN 60 HA 0.18 -0.09 0.48 -0.75 4.76 4.58 3mgqH1 ASN 60 HB2 0.11 0.04 0.19 -0.04 2.88 3.18 3mgqH1 ASN 60 HB3 0.09 0.18 0.21 -0.04 2.79 3.23 3mgqH1 ASN 60 HD21 0.04 0.08 0.07 -0.04 7.03 7.18 3mgqH1 ASN 60 HD22 0.06 0.08 0.02 -0.04 7.74 7.86 3mgqH1 SER 61 H 0.10 0.63 -0.07 -0.55 8.46 8.56 3mgqH1 SER 61 HA 0.07 -0.02 0.44 -0.75 4.49 4.24 3mgqH1 SER 61 HB2 0.09 0.15 0.20 -0.04 3.95 4.35 3mgqH1 SER 61 HB3 0.07 -0.05 0.05 -0.04 3.93 3.97 3mgqH1 PHE 62 H 0.22 0.66 -0.04 -0.55 8.34 8.63 3mgqH1 PHE 62 HA 0.01 -0.02 0.40 -0.75 4.62 4.27 3mgqH1 PHE 62 HB2 0.01 -0.01 0.10 -0.04 3.15 3.21 3mgqH1 PHE 62 HB3 0.00 0.18 0.21 -0.04 3.06 3.41 3mgqH1 PHE 62 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 3mgqH1 PHE 62 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 3mgqH1 PHE 62 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 3mgqH1 VAL 63 H 0.01 0.52 -0.16 -0.55 8.24 8.06 3mgqH1 VAL 63 HA -0.53 0.02 0.37 -0.75 4.13 3.24 3mgqH1 VAL 63 HB -0.34 0.01 0.16 -0.04 2.12 1.91 3mgqH1 VAL 63 HG13 -0.84 -0.01 -0.05 -0.04 0.97 0.02 3mgqH1 VAL 63 HG23 -0.07 0.07 0.02 -0.04 0.95 0.93 3mgqH1 ASN 64 H 0.02 0.62 0.07 -0.55 8.53 8.70 3mgqH1 ASN 64 HA 0.08 -0.02 0.46 -0.75 4.76 4.53 3mgqH1 ASN 64 HB2 0.06 0.12 0.22 -0.04 2.88 3.24 3mgqH1 ASN 64 HB3 0.05 -0.03 0.03 -0.04 2.79 2.81 3mgqH1 ASN 64 HD21 0.09 -0.08 0.02 -0.04 7.03 7.02 3mgqH1 ASN 64 HD22 0.10 0.04 -0.10 -0.04 7.74 7.74 3mgqH1 ASP 65 H -0.02 0.66 -0.22 -0.55 8.40 8.27 3mgqH1 ASP 65 HA 0.02 -0.02 0.33 -0.75 4.63 4.21 3mgqH1 ASP 65 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3mgqH1 ASP 65 HB3 -0.03 0.15 0.19 -0.04 2.70 2.97 3mgqH1 VAL 66 H -0.26 0.59 0.01 -0.55 8.24 8.03 3mgqH1 VAL 66 HA -0.11 0.01 0.41 -0.75 4.13 3.69 3mgqH1 VAL 66 HB -0.37 0.06 0.13 -0.04 2.12 1.89 3mgqH1 VAL 66 HG13 -0.14 -0.02 -0.05 -0.04 0.97 0.73 3mgqH1 VAL 66 HG23 -0.58 0.07 0.07 -0.04 0.95 0.47 3mgqH1 PHE 67 H 0.01 0.67 -0.13 -0.55 8.34 8.33 3mgqH1 PHE 67 HA -0.09 -0.03 0.47 -0.75 4.62 4.22 3mgqH1 PHE 67 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 3mgqH1 PHE 67 HB3 -0.03 0.21 0.22 -0.04 3.06 3.41 3mgqH1 PHE 67 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.11 3mgqH1 PHE 67 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 3mgqH1 PHE 67 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 3mgqH1 GLU 68 H 0.18 0.70 -0.02 -0.55 8.60 8.91 3mgqH1 GLU 68 HA 0.13 -0.03 0.34 -0.75 4.29 3.97 3mgqH1 GLU 68 HB2 0.06 0.13 0.22 -0.04 2.09 2.45 3mgqH1 GLU 68 HB3 0.05 -0.05 0.02 -0.04 1.99 1.98 3mgqH1 GLU 68 HG2 0.11 -0.05 0.03 -0.04 2.34 2.40 3mgqH1 GLU 68 HG3 0.19 0.04 0.06 -0.04 2.34 2.59 3mgqH1 ARG 69 H -0.02 0.71 0.00 -0.55 8.46 8.61 3mgqH1 ARG 69 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 3mgqH1 ARG 69 HB2 -0.04 0.06 0.12 -0.04 1.90 2.00 3mgqH1 ARG 69 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 3mgqH1 ARG 69 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.59 3mgqH1 ARG 69 HG3 -0.01 0.28 0.05 -0.04 1.67 1.94 3mgqH1 ARG 69 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.16 3mgqH1 ARG 69 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 3mgqH1 ILE 70 H -0.11 0.74 -0.09 -0.55 8.25 8.24 3mgqH1 ILE 70 HA -0.09 0.04 0.44 -0.75 4.18 3.82 3mgqH1 ILE 70 HB -0.20 0.09 0.18 -0.04 1.89 1.92 3mgqH1 ILE 70 HG12 -0.07 -0.03 -0.07 -0.04 1.49 1.28 3mgqH1 ILE 70 HG13 -0.09 0.09 0.05 -0.04 1.21 1.22 3mgqH1 ILE 70 HG23 -0.13 -0.03 -0.14 -0.04 0.93 0.58 3mgqH1 ILE 70 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 3mgqH1 ALA 71 H -0.34 0.87 0.09 -0.55 8.40 8.47 3mgqH1 ALA 71 HA -0.24 -0.06 0.43 -0.75 4.34 3.71 3mgqH1 ALA 71 HB3 -0.46 0.00 0.07 -0.04 1.41 0.99 3mgqH1 GLY 72 H -0.10 0.73 -0.24 -0.55 8.43 8.27 3mgqH1 GLY 72 HA2 -0.06 -0.03 0.42 -0.51 4.01 3.84 3mgqH1 GLY 72 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 3mgqH1 GLU 73 H -0.06 0.64 -0.04 -0.55 8.60 8.59 3mgqH1 GLU 73 HA -0.05 -0.00 0.51 -0.75 4.29 3.99 3mgqH1 GLU 73 HB2 -0.03 0.10 0.16 -0.04 2.09 2.28 3mgqH1 GLU 73 HB3 -0.05 0.06 0.13 -0.04 1.99 2.09 3mgqH1 GLU 73 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 3mgqH1 GLU 73 HG3 -0.01 -0.11 -0.00 -0.04 2.34 2.18 3mgqH1 ALA 74 H -0.09 0.55 -0.24 -0.55 8.40 8.07 3mgqH1 ALA 74 HA -0.06 0.02 0.42 -0.75 4.34 3.96 3mgqH1 ALA 74 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.27 3mgqH1 SER 75 H -0.09 0.59 -0.12 -0.55 8.46 8.29 3mgqH1 SER 75 HA -0.07 -0.04 0.31 -0.75 4.49 3.93 3mgqH1 SER 75 HB2 -0.07 0.02 0.13 -0.04 3.95 3.98 3mgqH1 SER 75 HB3 -0.08 0.26 0.23 -0.04 3.93 4.29 3mgqH1 ARG 76 H -0.13 0.46 -0.18 -0.55 8.46 8.05 3mgqH1 ARG 76 HA -0.34 -0.00 0.44 -0.75 4.34 3.68 3mgqH1 ARG 76 HB2 -0.15 0.09 0.17 -0.04 1.90 1.97 3mgqH1 ARG 76 HB3 -0.53 -0.03 -0.00 -0.04 1.80 1.20 3mgqH1 ARG 76 HG2 -0.13 -0.03 0.02 -0.04 1.67 1.49 3mgqH1 ARG 76 HG3 -0.11 -0.00 0.02 -0.04 1.67 1.54 3mgqH1 ARG 76 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 3mgqH1 ARG 76 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 3mgqH1 LEU 77 H -0.17 0.63 -0.05 -0.55 8.37 8.24 3mgqH1 LEU 77 HA -0.02 -0.03 0.37 -0.75 4.35 3.91 3mgqH1 LEU 77 HB2 -0.05 0.11 0.24 -0.04 1.64 1.90 3mgqH1 LEU 77 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.51 3mgqH1 LEU 77 HG 0.01 0.08 0.08 -0.04 1.64 1.78 3mgqH1 LEU 77 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3mgqH1 LEU 77 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 3mgqH1 ALA 78 H -0.08 0.71 -0.10 -0.55 8.40 8.39 3mgqH1 ALA 78 HA -0.02 -0.07 0.29 -0.75 4.34 3.78 3mgqH1 ALA 78 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 3mgqH1 HIS 79 H -0.04 0.55 -0.14 -0.55 8.41 8.23 3mgqH1 HIS 79 HA -0.04 0.03 0.53 -0.75 4.63 4.40 3mgqH1 HIS 79 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.23 3mgqH1 HIS 79 HB3 -0.23 0.11 0.16 -0.04 3.20 3.20 3mgqH1 HIS 79 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.89 3mgqH1 HIS 79 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 3mgqH1 TYR 80 H -0.19 0.65 -0.03 -0.55 8.29 8.17 3mgqH1 TYR 80 HA -0.15 -0.01 0.44 -0.75 4.56 4.08 3mgqH1 TYR 80 HB2 -0.02 0.13 0.12 -0.04 3.06 3.25 3mgqH1 TYR 80 HB3 -0.04 -0.08 0.06 -0.04 2.98 2.88 3mgqH1 TYR 80 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.02 3mgqH1 TYR 80 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 3mgqH1 ASN 81 H 0.02 0.39 -0.42 -0.55 8.53 7.98 3mgqH1 ASN 81 HA 0.01 0.16 0.84 -0.75 4.76 5.01 3mgqH1 ASN 81 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 3mgqH1 ASN 81 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 3mgqH1 ASN 81 HD21 0.07 -0.06 -0.07 -0.04 7.03 6.93 3mgqH1 ASN 81 HD22 0.05 0.15 -0.06 -0.04 7.74 7.84 3mgqH1 LYS 82 H -0.08 0.43 -0.34 -0.55 8.42 7.88 3mgqH1 LYS 82 HA -0.03 0.05 0.36 -0.75 4.32 3.94 3mgqH1 LYS 82 HB2 -0.02 0.04 -0.17 -0.04 1.87 1.68 3mgqH1 LYS 82 HB3 -0.01 -0.07 0.19 -0.04 1.79 1.87 3mgqH1 LYS 82 HG2 -0.04 -0.02 0.05 -0.04 1.46 1.41 3mgqH1 LYS 82 HG3 -0.07 0.09 -0.03 -0.04 1.46 1.41 3mgqH1 LYS 82 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.57 3mgqH1 LYS 82 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3mgqH1 LYS 82 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3mgqH1 LYS 82 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 3mgqH1 ARG 83 H 0.00 0.73 -0.12 -0.55 8.46 8.52 3mgqH1 ARG 83 HA 0.01 0.15 0.99 -0.75 4.34 4.74 3mgqH1 ARG 83 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 3mgqH1 ARG 83 HB3 0.00 -0.22 0.17 -0.04 1.80 1.71 3mgqH1 ARG 83 HG2 0.00 0.20 -0.08 -0.04 1.67 1.75 3mgqH1 ARG 83 HG3 -0.00 -0.13 0.04 -0.04 1.67 1.54 3mgqH1 ARG 83 HD2 0.00 -0.13 0.11 -0.04 3.22 3.16 3mgqH1 ARG 83 HD3 0.00 0.27 -0.11 -0.04 3.22 3.34 3mgqH1 SER 84 H 0.01 0.11 0.16 -0.55 8.46 8.19 3mgqH1 SER 84 HA 0.01 0.26 0.85 -0.75 4.49 4.85 3mgqH1 SER 84 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 3mgqH1 SER 84 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 3mgqH1 THR 85 H -0.00 0.09 -0.00 -0.55 8.28 7.82 3mgqH1 THR 85 HA -0.01 0.23 0.92 -0.75 4.39 4.77 3mgqH1 THR 85 HB -0.00 -0.06 -0.09 -0.04 4.32 4.13 3mgqH1 THR 85 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 3mgqH1 ILE 86 H -0.02 0.23 0.07 -0.55 8.25 7.98 3mgqH1 ILE 86 HA -0.03 0.12 0.90 -0.75 4.18 4.41 3mgqH1 ILE 86 HB -0.03 0.01 0.16 -0.04 1.89 1.98 3mgqH1 ILE 86 HG12 -0.05 0.05 -0.18 -0.04 1.49 1.27 3mgqH1 ILE 86 HG13 -0.03 0.00 -0.19 -0.04 1.21 0.94 3mgqH1 ILE 86 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3mgqH1 ILE 86 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 3mgqH1 THR 87 H -0.02 0.14 0.05 -0.55 8.28 7.90 3mgqH1 THR 87 HA -0.02 0.26 0.61 -0.75 4.39 4.49 3mgqH1 THR 87 HB -0.01 -0.02 0.19 -0.04 4.32 4.44 3mgqH1 THR 87 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.19 3mgqH1 SER 88 H -0.01 0.24 0.16 -0.55 8.46 8.29 3mgqH1 SER 88 HA -0.03 0.13 0.46 -0.75 4.49 4.30 3mgqH1 SER 88 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 3mgqH1 SER 88 HB3 -0.02 0.07 0.12 -0.04 3.93 4.06 3mgqH1 ARG 89 H -0.01 0.05 -0.26 -0.55 8.46 7.69 3mgqH1 ARG 89 HA -0.01 0.14 0.49 -0.75 4.34 4.20 3mgqH1 ARG 89 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 3mgqH1 ARG 89 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 3mgqH1 ARG 89 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.60 3mgqH1 ARG 89 HG3 -0.01 0.01 0.07 -0.04 1.67 1.70 3mgqH1 ARG 89 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 3mgqH1 ARG 89 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 3mgqH1 GLU 90 H -0.02 0.17 -0.31 -0.55 8.60 7.89 3mgqH1 GLU 90 HA -0.02 0.11 0.39 -0.75 4.29 4.01 3mgqH1 GLU 90 HB2 -0.04 0.09 0.13 -0.04 2.09 2.23 3mgqH1 GLU 90 HB3 -0.05 0.03 -0.03 -0.04 1.99 1.90 3mgqH1 GLU 90 HG2 -0.03 0.10 0.08 -0.04 2.34 2.44 3mgqH1 GLU 90 HG3 -0.03 0.04 0.03 -0.04 2.34 2.35 3mgqH1 ILE 91 H -0.04 0.28 -0.15 -0.55 8.25 7.78 3mgqH1 ILE 91 HA -0.07 0.08 0.40 -0.75 4.18 3.84 3mgqH1 ILE 91 HB -0.05 0.07 0.05 -0.04 1.89 1.92 3mgqH1 ILE 91 HG12 -0.06 0.04 -0.00 -0.04 1.49 1.43 3mgqH1 ILE 91 HG13 -0.07 0.02 -0.04 -0.04 1.21 1.08 3mgqH1 ILE 91 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.73 3mgqH1 ILE 91 HD13 -0.13 0.01 -0.07 -0.04 0.88 0.64 3mgqH1 GLN 92 H -0.03 0.29 -0.51 -0.55 8.47 7.68 3mgqH1 GLN 92 HA -0.02 0.03 0.30 -0.75 4.36 3.91 3mgqH1 GLN 92 HB2 -0.02 0.15 0.14 -0.04 2.15 2.38 3mgqH1 GLN 92 HB3 -0.01 0.05 0.17 -0.04 2.02 2.19 3mgqH1 GLN 92 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 3mgqH1 GLN 92 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 3mgqH1 GLN 92 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3mgqH1 GLN 92 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.64 3mgqH1 THR 93 H -0.01 0.55 0.04 -0.55 8.28 8.31 3mgqH1 THR 93 HA -0.01 -0.01 0.36 -0.75 4.39 3.99 3mgqH1 THR 93 HB -0.01 0.07 0.08 -0.04 4.32 4.43 3mgqH1 THR 93 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.16 3mgqH1 ALA 94 H -0.03 0.46 -0.50 -0.55 8.40 7.79 3mgqH1 ALA 94 HA -0.02 -0.00 0.27 -0.75 4.34 3.83 3mgqH1 ALA 94 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 3mgqH1 VAL 95 H -0.03 0.59 -0.09 -0.55 8.24 8.16 3mgqH1 VAL 95 HA -0.02 -0.04 0.41 -0.75 4.13 3.72 3mgqH1 VAL 95 HB -0.02 0.17 0.20 -0.04 2.12 2.43 3mgqH1 VAL 95 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 3mgqH1 VAL 95 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 3mgqH1 ARG 96 H -0.01 0.57 -0.05 -0.55 8.46 8.42 3mgqH1 ARG 96 HA -0.01 -0.04 0.37 -0.75 4.34 3.91 3mgqH1 ARG 96 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 3mgqH1 ARG 96 HB3 -0.00 -0.00 -0.00 -0.04 1.80 1.75 3mgqH1 ARG 96 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 3mgqH1 ARG 96 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3mgqH1 ARG 96 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 3mgqH1 ARG 96 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3mgqH1 LEU 97 H -0.00 0.62 -0.16 -0.55 8.37 8.28 3mgqH1 LEU 97 HA 0.00 -0.04 0.23 -0.75 4.35 3.79 3mgqH1 LEU 97 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 3mgqH1 LEU 97 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 3mgqH1 LEU 97 HG 0.01 0.06 0.04 -0.04 1.64 1.71 3mgqH1 LEU 97 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 3mgqH1 LEU 97 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3mgqH1 LEU 98 H -0.01 0.25 -0.43 -0.55 8.37 7.64 3mgqH1 LEU 98 HA 0.00 0.07 0.55 -0.75 4.35 4.21 3mgqH1 LEU 98 HB2 -0.02 0.32 0.11 -0.04 1.64 2.02 3mgqH1 LEU 98 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 3mgqH1 LEU 98 HG -0.00 -0.05 -0.02 -0.04 1.64 1.54 3mgqH1 LEU 98 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.81 3mgqH1 LEU 98 HD23 -0.03 -0.04 -0.15 -0.04 0.89 0.63 3mgqH1 LEU 99 H 0.00 0.66 0.16 -0.55 8.37 8.65 3mgqH1 LEU 99 HA 0.02 0.06 0.54 -0.75 4.35 4.22 3mgqH1 LEU 99 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 3mgqH1 LEU 99 HB3 0.03 -0.10 -0.12 -0.04 1.64 1.40 3mgqH1 LEU 99 HG 0.00 0.03 0.06 -0.04 1.64 1.69 3mgqH1 LEU 99 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 3mgqH1 LEU 99 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3mgqH1 PRO 100 HA 0.01 0.15 0.69 -0.51 4.44 4.78 3mgqH1 PRO 100 HB2 0.02 -0.13 0.03 -0.04 2.28 2.16 3mgqH1 PRO 100 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3mgqH1 PRO 100 HG2 0.03 -0.00 0.10 -0.04 2.03 2.11 3mgqH1 PRO 100 HG3 0.02 0.13 0.09 -0.04 2.03 2.24 3mgqH1 PRO 100 HD2 0.03 -0.02 0.22 -0.04 3.68 3.87 3mgqH1 PRO 100 HD3 0.03 0.29 0.26 -0.04 3.65 4.19 3mgqH1 GLY 101 H 0.00 0.21 0.13 -0.55 8.43 8.23 3mgqH1 GLY 101 HA2 -0.01 0.11 0.37 -0.51 4.01 3.98 3mgqH1 GLY 101 HA3 -0.00 0.01 0.34 -0.51 4.01 3.86 3mgqH1 GLU 102 H 0.02 0.11 0.01 -0.55 8.60 8.20 3mgqH1 GLU 102 HA -0.05 0.06 0.38 -0.75 4.29 3.93 3mgqH1 GLU 102 HB2 0.03 0.01 0.12 -0.04 2.09 2.22 3mgqH1 GLU 102 HB3 0.07 0.00 0.11 -0.04 1.99 2.13 3mgqH1 GLU 102 HG2 0.14 0.03 -0.00 -0.04 2.34 2.47 3mgqH1 GLU 102 HG3 0.30 -0.01 -0.09 -0.04 2.34 2.50 3mgqH1 LEU 103 H 0.06 0.15 -0.00 -0.55 8.37 8.02 3mgqH1 LEU 103 HA 0.14 -0.00 0.46 -0.75 4.35 4.20 3mgqH1 LEU 103 HB2 0.05 0.10 0.13 -0.04 1.64 1.88 3mgqH1 LEU 103 HB3 0.05 0.02 -0.08 -0.04 1.64 1.60 3mgqH1 LEU 103 HG 0.07 0.01 0.03 -0.04 1.64 1.71 3mgqH1 LEU 103 HD13 0.07 -0.01 0.01 -0.04 0.93 0.95 3mgqH1 LEU 103 HD23 0.05 0.00 0.04 -0.04 0.89 0.94 3mgqH1 ALA 104 H 0.01 0.54 -0.48 -0.55 8.40 7.93 3mgqH1 ALA 104 HA 0.01 0.01 0.40 -0.75 4.34 4.01 3mgqH1 ALA 104 HB3 -0.01 0.08 -0.12 -0.04 1.41 1.32 3mgqH1 LYS 105 H -0.06 0.56 -0.03 -0.55 8.42 8.34 3mgqH1 LYS 105 HA -0.08 -0.01 0.31 -0.75 4.32 3.79 3mgqH1 LYS 105 HB2 -0.12 0.01 0.12 -0.04 1.87 1.84 3mgqH1 LYS 105 HB3 -0.30 0.12 0.23 -0.04 1.79 1.80 3mgqH1 LYS 105 HG2 -0.32 -0.01 -0.15 -0.04 1.46 0.93 3mgqH1 LYS 105 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 3mgqH1 LYS 105 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 3mgqH1 LYS 105 HD3 -0.11 -0.00 0.00 -0.04 1.68 1.53 3mgqH1 LYS 105 HE2 -0.10 -0.02 0.00 -0.04 2.99 2.84 3mgqH1 LYS 105 HE3 -0.30 0.01 0.04 -0.04 2.99 2.71 3mgqH1 HIS 106 H -0.13 0.52 -0.10 -0.55 8.41 8.16 3mgqH1 HIS 106 HA 0.01 0.01 0.37 -0.75 4.63 4.26 3mgqH1 HIS 106 HB2 0.01 0.07 0.08 -0.04 3.26 3.39 3mgqH1 HIS 106 HB3 0.01 -0.03 0.02 -0.04 3.20 3.16 3mgqH1 HIS 106 HD2 0.01 0.03 -0.13 -0.04 6.97 6.83 3mgqH1 HIS 106 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 3mgqH1 ALA 107 H 0.06 0.54 -0.17 -0.55 8.40 8.28 3mgqH1 ALA 107 HA 0.05 0.00 0.55 -0.75 4.34 4.18 3mgqH1 ALA 107 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3mgqH1 VAL 108 H 0.00 0.67 -0.10 -0.55 8.24 8.26 3mgqH1 VAL 108 HA -0.00 -0.00 0.46 -0.75 4.13 3.83 3mgqH1 VAL 108 HB -0.02 0.17 0.13 -0.04 2.12 2.35 3mgqH1 VAL 108 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 3mgqH1 VAL 108 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.94 3mgqH1 SER 109 H 0.01 0.52 -0.11 -0.55 8.46 8.33 3mgqH1 SER 109 HA 0.01 -0.01 0.45 -0.75 4.49 4.18 3mgqH1 SER 109 HB2 0.02 0.17 0.20 -0.04 3.95 4.29 3mgqH1 SER 109 HB3 0.07 0.14 0.23 -0.04 3.93 4.33 3mgqH1 GLU 110 H 0.05 0.78 0.09 -0.55 8.60 8.97 3mgqH1 GLU 110 HA 0.03 -0.02 0.38 -0.75 4.29 3.92 3mgqH1 GLU 110 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 3mgqH1 GLU 110 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 3mgqH1 GLU 110 HG2 0.06 0.22 0.15 -0.04 2.34 2.73 3mgqH1 GLU 110 HG3 0.03 -0.04 0.02 -0.04 2.34 2.32 3mgqH1 GLY 111 H 0.01 0.54 -0.44 -0.55 8.43 8.00 3mgqH1 GLY 111 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.77 3mgqH1 GLY 111 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 3mgqH1 THR 112 H 0.01 0.72 0.05 -0.55 8.28 8.51 3mgqH1 THR 112 HA 0.01 -0.02 0.57 -0.75 4.39 4.20 3mgqH1 THR 112 HB 0.01 0.07 0.17 -0.04 4.32 4.53 3mgqH1 THR 112 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 3mgqH1 LYS 113 H 0.02 0.67 -0.05 -0.55 8.42 8.50 3mgqH1 LYS 113 HA 0.02 -0.03 0.39 -0.75 4.32 3.95 3mgqH1 LYS 113 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 3mgqH1 LYS 113 HB3 0.02 0.15 0.12 -0.04 1.79 2.05 3mgqH1 LYS 113 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.36 3mgqH1 LYS 113 HG3 0.02 -0.03 0.01 -0.04 1.46 1.43 3mgqH1 LYS 113 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 3mgqH1 LYS 113 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3mgqH1 LYS 113 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3mgqH1 LYS 113 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 3mgqH1 ALA 114 H 0.02 0.55 -0.19 -0.55 8.40 8.23 3mgqH1 ALA 114 HA 0.04 0.03 0.46 -0.75 4.34 4.12 3mgqH1 ALA 114 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3mgqH1 VAL 115 H 0.02 0.39 -0.19 -0.55 8.24 7.91 3mgqH1 VAL 115 HA 0.05 0.06 0.57 -0.75 4.13 4.05 3mgqH1 VAL 115 HB 0.01 0.12 0.24 -0.04 2.12 2.45 3mgqH1 VAL 115 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 3mgqH1 VAL 115 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.91 3mgqH1 THR 116 H 0.04 0.65 0.05 -0.55 8.28 8.47 3mgqH1 THR 116 HA 0.04 -0.01 0.50 -0.75 4.39 4.17 3mgqH1 THR 116 HB 0.03 0.14 0.20 -0.04 4.32 4.65 3mgqH1 THR 116 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 3mgqH1 LYS 117 H 0.05 0.65 -0.05 -0.55 8.42 8.52 3mgqH1 LYS 117 HA 0.03 -0.01 0.26 -0.75 4.32 3.86 3mgqH1 LYS 117 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 3mgqH1 LYS 117 HB3 0.07 0.06 0.11 -0.04 1.79 1.99 3mgqH1 LYS 117 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.38 3mgqH1 LYS 117 HG3 0.04 -0.00 -0.09 -0.04 1.46 1.37 3mgqH1 LYS 117 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 3mgqH1 LYS 117 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3mgqH1 LYS 117 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3mgqH1 LYS 117 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 3mgqH1 TYR 118 H 0.18 0.36 -0.49 -0.55 8.29 7.79 3mgqH1 TYR 118 HA 0.01 -0.02 0.36 -0.75 4.56 4.15 3mgqH1 TYR 118 HB2 0.01 -0.01 0.13 -0.04 3.06 3.15 3mgqH1 TYR 118 HB3 0.01 0.08 0.23 -0.04 2.98 3.26 3mgqH1 TYR 118 HD2 0.01 0.01 -0.06 -0.04 7.15 7.06 3mgqH1 TYR 118 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.76 3mgqH1 THR 119 H 0.14 0.69 0.05 -0.55 8.28 8.62 3mgqH1 THR 119 HA -0.03 -0.01 0.59 -0.75 4.39 4.18 3mgqH1 THR 119 HB 0.04 0.08 0.25 -0.04 4.32 4.65 3mgqH1 THR 119 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 3mgqH1 SER 120 H 0.01 0.66 -0.08 -0.55 8.46 8.50 3mgqH1 SER 120 HA -0.02 0.04 0.34 -0.75 4.49 4.09 3mgqH1 SER 120 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 3mgqH1 SER 120 HB3 -0.00 -0.08 0.15 -0.04 3.93 3.96 3mgqH1 ALA 121 H -0.09 0.35 -0.89 -0.55 8.40 7.22 3mgqH1 ALA 121 HA -0.04 0.04 0.89 -0.75 4.34 4.48 3mgqH1 ALA 121 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 3mgqH1 LYS 122 H -0.04 0.11 0.02 -0.55 8.42 7.96 3mgqH1 LYS 122 HA -0.04 0.09 0.16 -0.75 4.32 3.78 3mgqH1 LYS 122 HB2 -0.02 0.02 0.08 -0.04 1.87 1.90 3mgqH1 LYS 122 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 3mgqH1 LYS 122 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3mgqH1 LYS 122 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 3mgqH1 LYS 122 HD2 -0.02 0.03 0.04 -0.04 1.69 1.69 3mgqH1 LYS 122 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3mgqH1 LYS 122 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3mgqH1 LYS 122 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94