============================================================================= 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 3 1.000 52.243 43.670 69.343 -99.200 -91.000 TRP 10 1.040 47.595 51.462 62.164 -99.200 -91.000 TRP6 10 1.020 47.753 49.666 60.635 -99.200 -91.000 TYR 17 0.840 42.245 52.559 59.494 -99.200 -91.000 PHE 29 1.000 41.243 40.737 45.890 -99.200 -91.000 HIS 32 0.900 50.518 36.234 46.286 -99.200 -91.000 PHE 39 1.000 38.428 38.737 50.015 -99.200 -91.000 PHE 42 1.000 35.400 42.537 47.346 -99.200 -91.000 HIS 59 0.900 36.148 43.009 53.220 -99.200 -91.000 HIS 77 0.900 46.992 39.074 69.728 -99.200 -91.000 HIS 88 0.900 38.239 36.210 58.540 -99.200 -91.000 HIS 92 0.900 33.786 35.319 56.233 -99.200 -91.000 PHE 99 1.000 43.760 34.846 58.000 -99.200 -91.000 HIS 111 0.900 60.216 49.687 51.603 -99.200 -91.000 TYR 139 0.840 41.741 29.362 60.684 -99.200 -91.000 PHE 144 1.000 39.053 26.031 58.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mytA1 ALA 5 HA 0.09 -0.11 0.20 -0.75 4.34 3.77 1mytA1 ALA 5 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1mytA1 ASP 6 H 0.04 0.34 0.14 -0.55 8.40 8.37 1mytA1 ASP 6 HA -0.03 0.09 0.64 -0.75 4.63 4.57 1mytA1 ASP 6 HB2 -0.10 0.04 0.13 -0.04 2.71 2.73 1mytA1 ASP 6 HB3 -0.18 0.10 0.14 -0.04 2.70 2.72 1mytA1 PHE 7 H 0.18 0.14 -0.14 -0.55 8.34 7.96 1mytA1 PHE 7 HA -0.02 0.15 0.58 -0.75 4.62 4.57 1mytA1 PHE 7 HB2 -0.01 0.03 0.07 -0.04 3.15 3.19 1mytA1 PHE 7 HB3 -0.03 0.13 0.00 -0.04 3.06 3.12 1mytA1 PHE 7 HD2 -0.03 0.09 0.05 -0.04 7.28 7.34 1mytA1 PHE 7 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.32 1mytA1 PHE 7 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 1mytA1 ASP 8 H 0.13 0.07 -0.19 -0.55 8.40 7.86 1mytA1 ASP 8 HA 0.08 0.13 0.39 -0.75 4.63 4.47 1mytA1 ASP 8 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 1mytA1 ASP 8 HB3 0.05 0.10 0.06 -0.04 2.70 2.87 1mytA1 ALA 9 H 0.04 0.26 -0.36 -0.55 8.40 7.79 1mytA1 ALA 9 HA 0.04 0.09 0.39 -0.75 4.34 4.10 1mytA1 ALA 9 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1mytA1 VAL 10 H 0.02 0.22 -0.39 -0.55 8.24 7.54 1mytA1 VAL 10 HA 0.07 0.03 0.36 -0.75 4.13 3.84 1mytA1 VAL 10 HB -0.04 0.07 0.16 -0.04 2.12 2.26 1mytA1 VAL 10 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1mytA1 VAL 10 HG23 -0.08 0.09 -0.03 -0.04 0.95 0.88 1mytA1 LEU 11 H 0.07 0.52 -0.25 -0.55 8.37 8.16 1mytA1 LEU 11 HA 0.16 0.01 0.37 -0.75 4.35 4.13 1mytA1 LEU 11 HB2 0.07 0.13 0.09 -0.04 1.64 1.88 1mytA1 LEU 11 HB3 0.07 -0.01 0.03 -0.04 1.64 1.69 1mytA1 LEU 11 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 1mytA1 LEU 11 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 1mytA1 LEU 11 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.61 1mytA1 LYS 12 H 0.08 0.24 -0.65 -0.55 8.42 7.54 1mytA1 LYS 12 HA 0.07 0.06 0.35 -0.75 4.32 4.04 1mytA1 LYS 12 HB2 0.06 0.22 0.23 -0.04 1.87 2.33 1mytA1 LYS 12 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 1mytA1 LYS 12 HG2 0.05 0.33 0.15 -0.04 1.46 1.94 1mytA1 LYS 12 HG3 0.04 -0.07 0.05 -0.04 1.46 1.44 1mytA1 LYS 12 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1mytA1 LYS 12 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 1mytA1 LYS 12 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1mytA1 LYS 12 HE3 0.05 -0.05 -0.15 -0.04 2.99 2.80 1mytA1 CYS 13 H 0.11 0.33 -0.18 -0.55 8.50 8.21 1mytA1 CYS 13 HA 0.06 0.09 0.24 -0.75 4.58 4.22 1mytA1 CYS 13 HB2 0.13 0.09 0.09 -0.04 2.97 3.24 1mytA1 CYS 13 HB3 0.09 -0.03 0.07 -0.04 2.97 3.06 1mytA1 TRP 14 H 0.29 0.21 -0.59 -0.55 7.97 7.33 1mytA1 TRP 14 HA 0.01 0.04 0.69 -0.75 4.62 4.61 1mytA1 TRP 14 HB2 0.04 0.10 -0.02 -0.04 3.23 3.31 1mytA1 TRP 14 HB3 0.03 0.14 0.04 -0.04 3.23 3.39 1mytA1 TRP 14 HD1 0.05 0.05 -0.09 -0.04 7.22 7.19 1mytA1 TRP 14 HE1 0.32 0.01 -0.02 -0.04 10.20 10.47 1mytA1 TRP 14 HE3 0.04 0.07 -0.07 -0.04 7.59 7.59 1mytA1 TRP 14 HZ2 0.21 0.19 0.00 -0.04 7.44 7.80 1mytA1 TRP 14 HZ3 0.04 0.00 -0.07 -0.04 7.13 7.07 1mytA1 TRP 14 HH2 0.07 -0.02 -0.05 -0.04 7.19 7.15 1mytA1 GLY 15 H 0.10 0.37 -0.10 -0.55 8.43 8.25 1mytA1 GLY 15 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.87 1mytA1 GLY 15 HA3 -0.02 0.11 0.30 -0.51 4.01 3.90 1mytA1 PRO 16 HA -0.13 0.04 0.41 -0.51 4.44 4.25 1mytA1 PRO 16 HB2 -0.12 0.06 0.01 -0.04 2.28 2.20 1mytA1 PRO 16 HB3 -0.09 0.01 0.09 -0.04 2.02 1.99 1mytA1 PRO 16 HG2 -0.05 0.21 0.05 -0.04 2.03 2.20 1mytA1 PRO 16 HG3 -0.06 -0.02 0.03 -0.04 2.03 1.93 1mytA1 PRO 16 HD2 -0.07 0.35 -0.26 -0.04 3.68 3.66 1mytA1 PRO 16 HD3 -0.03 0.10 0.02 -0.04 3.65 3.70 1mytA1 VAL 17 H -0.41 0.38 -0.46 -0.55 8.24 7.21 1mytA1 VAL 17 HA -0.38 0.07 0.47 -0.75 4.13 3.54 1mytA1 VAL 17 HB -1.48 0.16 0.16 -0.04 2.12 0.92 1mytA1 VAL 17 HG13 -0.70 -0.03 -0.17 -0.04 0.97 0.03 1mytA1 VAL 17 HG23 -0.46 0.01 -0.01 -0.04 0.95 0.45 1mytA1 GLU 18 H -0.72 0.59 0.06 -0.55 8.60 7.98 1mytA1 GLU 18 HA -1.66 -0.03 0.32 -0.75 4.29 2.16 1mytA1 GLU 18 HB2 -0.20 -0.00 0.06 -0.04 2.09 1.90 1mytA1 GLU 18 HB3 -0.20 0.10 0.06 -0.04 1.99 1.91 1mytA1 GLU 18 HG2 -0.15 0.01 -0.01 -0.04 2.34 2.16 1mytA1 GLU 18 HG3 -0.31 -0.06 0.07 -0.04 2.34 2.00 1mytA1 ALA 19 H -0.31 0.34 -0.60 -0.55 8.40 7.29 1mytA1 ALA 19 HA -0.16 0.00 0.23 -0.75 4.34 3.66 1mytA1 ALA 19 HB3 -0.13 0.05 0.06 -0.04 1.41 1.35 1mytA1 ASP 20 H -0.30 0.57 -0.48 -0.55 8.40 7.64 1mytA1 ASP 20 HA -0.10 0.05 0.74 -0.75 4.63 4.58 1mytA1 ASP 20 HB2 -0.09 0.18 -0.28 -0.04 2.71 2.49 1mytA1 ASP 20 HB3 -0.10 0.03 0.10 -0.04 2.70 2.69 1mytA1 TYR 21 H -0.09 0.28 0.05 -0.55 8.29 7.99 1mytA1 TYR 21 HA -0.11 0.17 0.36 -0.75 4.56 4.23 1mytA1 TYR 21 HB2 -0.02 0.01 0.13 -0.04 3.06 3.14 1mytA1 TYR 21 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 1mytA1 TYR 21 HD2 -0.06 -0.01 -0.05 -0.04 7.15 7.00 1mytA1 TYR 21 HE2 0.11 0.01 -0.10 -0.04 6.85 6.83 1mytA1 THR 22 H 0.05 0.14 -0.17 -0.55 8.28 7.75 1mytA1 THR 22 HA 0.02 0.15 0.44 -0.75 4.39 4.24 1mytA1 THR 22 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1mytA1 THR 22 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 1mytA1 THR 23 H -0.02 0.17 -0.08 -0.55 8.28 7.79 1mytA1 THR 23 HA -0.03 0.02 0.38 -0.75 4.39 4.01 1mytA1 THR 23 HB -0.05 0.11 0.08 -0.04 4.32 4.42 1mytA1 THR 23 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.08 1mytA1 MET 24 H -0.05 0.51 -0.12 -0.55 8.47 8.26 1mytA1 MET 24 HA -0.06 0.04 0.38 -0.75 4.52 4.13 1mytA1 MET 24 HB2 -0.11 0.12 0.10 -0.04 2.15 2.23 1mytA1 MET 24 HB3 -0.07 0.06 0.06 -0.04 2.03 2.04 1mytA1 MET 24 HG2 -0.16 0.00 -0.05 -0.04 2.63 2.39 1mytA1 MET 24 HG3 -0.07 -0.10 -0.02 -0.04 2.56 2.33 1mytA1 MET 24 HE3 -0.14 0.02 -0.12 -0.04 2.10 1.81 1mytA1 GLY 25 H -0.01 0.50 -0.36 -0.55 8.43 8.02 1mytA1 GLY 25 HA2 -0.03 0.02 0.24 -0.51 4.01 3.73 1mytA1 GLY 25 HA3 -0.03 0.10 0.01 -0.51 4.01 3.58 1mytA1 GLY 26 H -0.05 0.55 -0.11 -0.55 8.43 8.28 1mytA1 GLY 26 HA2 -0.11 -0.03 0.37 -0.51 4.01 3.74 1mytA1 GLY 26 HA3 -0.07 0.08 0.38 -0.51 4.01 3.90 1mytA1 LEU 27 H -0.06 0.46 -0.23 -0.55 8.37 7.99 1mytA1 LEU 27 HA -0.07 -0.03 0.16 -0.75 4.35 3.66 1mytA1 LEU 27 HB2 -0.06 0.12 0.16 -0.04 1.64 1.83 1mytA1 LEU 27 HB3 -0.05 -0.02 -0.20 -0.04 1.64 1.33 1mytA1 LEU 27 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 1mytA1 LEU 27 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 1mytA1 LEU 27 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 1mytA1 VAL 28 H -0.07 0.67 -0.03 -0.55 8.24 8.26 1mytA1 VAL 28 HA -0.05 0.04 0.62 -0.75 4.13 3.98 1mytA1 VAL 28 HB -0.05 0.10 0.14 -0.04 2.12 2.27 1mytA1 VAL 28 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.74 1mytA1 VAL 28 HG23 -0.01 0.05 0.03 -0.04 0.95 0.97 1mytA1 LEU 29 H -0.17 0.61 -0.03 -0.55 8.37 8.23 1mytA1 LEU 29 HA -0.45 0.02 0.54 -0.75 4.35 3.70 1mytA1 LEU 29 HB2 -0.28 0.18 0.11 -0.04 1.64 1.60 1mytA1 LEU 29 HB3 -0.66 -0.02 -0.07 -0.04 1.64 0.84 1mytA1 LEU 29 HG -0.68 -0.03 -0.00 -0.04 1.64 0.89 1mytA1 LEU 29 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.72 1mytA1 LEU 29 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1mytA1 THR 30 H -0.20 0.62 -0.14 -0.55 8.28 8.01 1mytA1 THR 30 HA -0.11 0.00 0.36 -0.75 4.39 3.89 1mytA1 THR 30 HB -0.08 0.10 0.05 -0.04 4.32 4.35 1mytA1 THR 30 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 1mytA1 ARG 31 H -0.11 0.51 -0.25 -0.55 8.46 8.06 1mytA1 ARG 31 HA -0.03 0.01 0.51 -0.75 4.34 4.07 1mytA1 ARG 31 HB2 -0.04 0.06 0.13 -0.04 1.90 2.01 1mytA1 ARG 31 HB3 -0.04 0.09 0.14 -0.04 1.80 1.95 1mytA1 ARG 31 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1mytA1 ARG 31 HG3 -0.02 -0.09 0.02 -0.04 1.67 1.54 1mytA1 ARG 31 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1mytA1 ARG 31 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1mytA1 LEU 32 H -0.14 0.61 -0.14 -0.55 8.37 8.15 1mytA1 LEU 32 HA 0.10 -0.02 0.41 -0.75 4.35 4.09 1mytA1 LEU 32 HB2 -0.07 0.01 0.04 -0.04 1.64 1.57 1mytA1 LEU 32 HB3 -0.37 0.11 0.08 -0.04 1.64 1.42 1mytA1 LEU 32 HG 0.23 0.02 -0.28 -0.04 1.64 1.57 1mytA1 LEU 32 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.89 1mytA1 LEU 32 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.81 1mytA1 PHE 33 H -0.21 0.61 -0.23 -0.55 8.34 7.96 1mytA1 PHE 33 HA 0.05 0.04 0.39 -0.75 4.62 4.35 1mytA1 PHE 33 HB2 -0.04 0.07 0.05 -0.04 3.15 3.19 1mytA1 PHE 33 HB3 0.00 -0.05 0.03 -0.04 3.06 3.01 1mytA1 PHE 33 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.03 1mytA1 PHE 33 HE2 -0.14 -0.02 -0.15 -0.04 7.38 7.03 1mytA1 PHE 33 HZ -0.85 -0.03 -0.06 -0.04 7.32 6.34 1mytA1 LYS 34 H 0.06 0.41 -0.29 -0.55 8.42 8.05 1mytA1 LYS 34 HA 0.05 0.03 0.48 -0.75 4.32 4.13 1mytA1 LYS 34 HB2 -0.00 0.03 0.16 -0.04 1.87 2.02 1mytA1 LYS 34 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 1mytA1 LYS 34 HG2 0.04 -0.05 -0.00 -0.04 1.46 1.41 1mytA1 LYS 34 HG3 0.03 0.24 0.06 -0.04 1.46 1.74 1mytA1 LYS 34 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1mytA1 LYS 34 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1mytA1 LYS 34 HE2 0.01 0.09 0.03 -0.04 2.99 3.07 1mytA1 LYS 34 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1mytA1 GLU 35 H -0.02 0.60 -0.08 -0.55 8.60 8.56 1mytA1 GLU 35 HA -0.13 0.08 0.38 -0.75 4.29 3.86 1mytA1 GLU 35 HB2 -0.18 0.11 0.08 -0.04 2.09 2.07 1mytA1 GLU 35 HB3 -0.50 -0.08 0.02 -0.04 1.99 1.39 1mytA1 GLU 35 HG2 -0.10 -0.03 -0.02 -0.04 2.34 2.16 1mytA1 GLU 35 HG3 -0.06 0.06 0.07 -0.04 2.34 2.37 1mytA1 HIS 36 H 0.08 0.49 -0.42 -0.55 8.41 8.02 1mytA1 HIS 36 HA 0.06 0.11 0.79 -0.75 4.63 4.84 1mytA1 HIS 36 HB2 0.10 0.13 0.15 -0.04 3.26 3.60 1mytA1 HIS 36 HB3 0.08 -0.14 0.14 -0.04 3.20 3.23 1mytA1 HIS 36 HD2 0.04 0.01 -0.07 -0.04 6.97 6.91 1mytA1 HIS 36 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1mytA1 PRO 37 HA 0.10 0.22 0.54 -0.51 4.44 4.80 1mytA1 PRO 37 HB2 0.04 -0.04 0.00 -0.04 2.28 2.24 1mytA1 PRO 37 HB3 0.04 0.06 0.14 -0.04 2.02 2.21 1mytA1 PRO 37 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 1mytA1 PRO 37 HG3 0.03 0.20 0.05 -0.04 2.03 2.28 1mytA1 PRO 37 HD2 0.07 0.03 0.08 -0.04 3.68 3.82 1mytA1 PRO 37 HD3 0.02 0.25 -0.55 -0.04 3.65 3.33 1mytA1 GLU 38 H 0.10 0.13 -0.30 -0.55 8.60 7.99 1mytA1 GLU 38 HA 0.04 0.07 0.33 -0.75 4.29 3.97 1mytA1 GLU 38 HB2 0.05 0.03 0.06 -0.04 2.09 2.18 1mytA1 GLU 38 HB3 0.06 0.02 0.07 -0.04 1.99 2.09 1mytA1 GLU 38 HG2 0.08 0.05 -0.16 -0.04 2.34 2.27 1mytA1 GLU 38 HG3 0.06 0.00 -0.04 -0.04 2.34 2.32 1mytA1 THR 39 H 0.16 0.55 -0.35 -0.55 8.28 8.09 1mytA1 THR 39 HA 0.12 0.04 0.34 -0.75 4.39 4.13 1mytA1 THR 39 HB 0.30 -0.05 0.02 -0.04 4.32 4.54 1mytA1 THR 39 HG23 0.12 -0.02 0.01 -0.04 1.22 1.29 1mytA1 GLN 40 H 0.02 0.43 -0.21 -0.55 8.47 8.17 1mytA1 GLN 40 HA -0.63 0.01 0.32 -0.75 4.36 3.31 1mytA1 GLN 40 HB2 -0.48 0.02 0.13 -0.04 2.15 1.78 1mytA1 GLN 40 HB3 -0.20 0.07 0.08 -0.04 2.02 1.93 1mytA1 GLN 40 HG2 -0.32 -0.06 -0.24 -0.04 2.40 1.73 1mytA1 GLN 40 HG3 -1.31 -0.05 -0.03 -0.04 2.39 0.96 1mytA1 GLN 40 HE21 -0.07 0.37 0.05 -0.04 6.97 7.27 1mytA1 GLN 40 HE22 -0.11 0.46 0.11 -0.04 7.69 8.11 1mytA1 LYS 41 H -0.01 0.30 -0.29 -0.55 8.42 7.86 1mytA1 LYS 41 HA -0.02 0.03 0.46 -0.75 4.32 4.04 1mytA1 LYS 41 HB2 0.01 0.18 0.03 -0.04 1.87 2.04 1mytA1 LYS 41 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 1mytA1 LYS 41 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1mytA1 LYS 41 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1mytA1 LYS 41 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 1mytA1 LYS 41 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1mytA1 LYS 41 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1mytA1 LYS 41 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1mytA1 LEU 42 H 0.04 0.35 -0.44 -0.55 8.37 7.78 1mytA1 LEU 42 HA -0.06 0.13 0.67 -0.75 4.35 4.34 1mytA1 LEU 42 HB2 -0.11 0.11 0.05 -0.04 1.64 1.64 1mytA1 LEU 42 HB3 -0.19 0.01 0.11 -0.04 1.64 1.52 1mytA1 LEU 42 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 1mytA1 LEU 42 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 1mytA1 LEU 42 HD23 -0.01 0.02 0.07 -0.04 0.89 0.93 1mytA1 PHE 43 H 0.15 0.39 -0.46 -0.55 8.34 7.86 1mytA1 PHE 43 HA -0.18 0.22 0.84 -0.75 4.62 4.75 1mytA1 PHE 43 HB2 -0.02 0.13 0.19 -0.04 3.15 3.41 1mytA1 PHE 43 HB3 -0.40 -0.15 0.11 -0.04 3.06 2.58 1mytA1 PHE 43 HD2 -0.12 0.06 -0.02 -0.04 7.28 7.16 1mytA1 PHE 43 HE2 0.22 -0.02 -0.09 -0.04 7.38 7.45 1mytA1 PHE 43 HZ 0.20 -0.04 -0.08 -0.04 7.32 7.36 1mytA1 PRO 44 HA -0.04 0.11 0.49 -0.51 4.44 4.49 1mytA1 PRO 44 HB2 -0.08 -0.02 0.00 -0.04 2.28 2.13 1mytA1 PRO 44 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 1mytA1 PRO 44 HG2 -0.07 0.04 0.05 -0.04 2.03 2.02 1mytA1 PRO 44 HG3 -0.05 0.10 0.04 -0.04 2.03 2.07 1mytA1 PRO 44 HD2 -0.15 0.03 0.17 -0.04 3.68 3.69 1mytA1 PRO 44 HD3 -0.12 0.44 -0.22 -0.04 3.65 3.71 1mytA1 LYS 45 H -0.24 0.06 -0.33 -0.55 8.42 7.36 1mytA1 LYS 45 HA -0.11 0.11 0.38 -0.75 4.32 3.94 1mytA1 LYS 45 HB2 -0.73 -0.04 0.01 -0.04 1.87 1.07 1mytA1 LYS 45 HB3 -0.39 -0.02 -0.05 -0.04 1.79 1.29 1mytA1 LYS 45 HG2 -0.10 0.02 0.02 -0.04 1.46 1.35 1mytA1 LYS 45 HG3 -0.16 -0.01 -0.03 -0.04 1.46 1.22 1mytA1 LYS 45 HD2 -0.26 -0.01 -0.01 -0.04 1.69 1.37 1mytA1 LYS 45 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 1mytA1 LYS 45 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 1mytA1 LYS 45 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 1mytA1 PHE 46 H -0.13 0.38 -0.26 -0.55 8.34 7.78 1mytA1 PHE 46 HA -0.04 0.15 0.77 -0.75 4.62 4.74 1mytA1 PHE 46 HB2 -0.18 0.11 0.04 -0.04 3.15 3.08 1mytA1 PHE 46 HB3 -0.15 -0.05 0.05 -0.04 3.06 2.87 1mytA1 PHE 46 HD2 -0.23 0.12 -0.20 -0.04 7.28 6.93 1mytA1 PHE 46 HE2 -0.17 -0.02 -0.16 -0.04 7.38 6.98 1mytA1 PHE 46 HZ -0.01 0.04 -0.07 -0.04 7.32 7.25 1mytA1 ALA 47 H 0.01 0.31 -0.01 -0.55 8.40 8.17 1mytA1 ALA 47 HA -0.05 -0.04 0.27 -0.75 4.34 3.76 1mytA1 ALA 47 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 1mytA1 GLY 48 H -0.04 0.11 0.09 -0.55 8.43 8.05 1mytA1 GLY 48 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.67 1mytA1 GLY 48 HA3 -0.00 0.13 0.41 -0.51 4.01 4.04 1mytA1 ILE 49 H -0.01 0.41 -0.26 -0.55 8.25 7.84 1mytA1 ILE 49 HA 0.01 0.04 0.25 -0.75 4.18 3.72 1mytA1 ILE 49 HB -0.00 0.07 0.07 -0.04 1.89 1.99 1mytA1 ILE 49 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.39 1mytA1 ILE 49 HG13 0.05 0.11 -0.15 -0.04 1.21 1.19 1mytA1 ILE 49 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 1mytA1 ILE 49 HD13 0.10 -0.02 0.02 -0.04 0.88 0.95 1mytA1 ALA 51 H 0.00 0.12 0.18 -0.55 8.40 8.15 1mytA1 ALA 51 HA -0.00 0.01 0.41 -0.75 4.34 4.00 1mytA1 ALA 51 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1mytA1 GLN 52 H 0.00 0.17 0.20 -0.55 8.47 8.29 1mytA1 GLN 52 HA 0.02 0.14 0.38 -0.75 4.36 4.14 1mytA1 GLN 52 HB2 0.01 0.01 0.19 -0.04 2.15 2.31 1mytA1 GLN 52 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1mytA1 GLN 52 HG2 0.03 -0.03 0.07 -0.04 2.40 2.43 1mytA1 GLN 52 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 1mytA1 GLN 52 HE21 0.01 0.03 0.07 -0.04 6.97 7.04 1mytA1 GLN 52 HE22 0.03 0.09 0.08 -0.04 7.69 7.84 1mytA1 ALA 53 H 0.00 0.04 -0.22 -0.55 8.40 7.68 1mytA1 ALA 53 HA -0.00 0.11 0.39 -0.75 4.34 4.08 1mytA1 ALA 53 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1mytA1 ASP 54 H -0.00 0.40 -0.48 -0.55 8.40 7.77 1mytA1 ASP 54 HA -0.01 0.20 0.65 -0.75 4.63 4.71 1mytA1 ASP 54 HB2 -0.00 0.09 0.04 -0.04 2.71 2.79 1mytA1 ASP 54 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1mytA1 ILE 55 H 0.00 0.35 -0.22 -0.55 8.25 7.83 1mytA1 ILE 55 HA -0.02 0.01 0.21 -0.75 4.18 3.62 1mytA1 ILE 55 HB 0.03 0.09 0.11 -0.04 1.89 2.07 1mytA1 ILE 55 HG12 0.06 -0.04 -0.06 -0.04 1.49 1.41 1mytA1 ILE 55 HG13 0.02 0.10 -0.13 -0.04 1.21 1.15 1mytA1 ILE 55 HG23 0.07 -0.03 -0.11 -0.04 0.93 0.81 1mytA1 ILE 55 HD13 0.09 0.01 -0.04 -0.04 0.88 0.90 1mytA1 ALA 56 H -0.02 0.17 -0.11 -0.55 8.40 7.89 1mytA1 ALA 56 HA -0.05 -0.01 0.38 -0.75 4.34 3.92 1mytA1 ALA 56 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1mytA1 GLY 57 H -0.05 0.10 0.14 -0.55 8.43 8.08 1mytA1 GLY 57 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1mytA1 GLY 57 HA3 -0.03 0.15 0.62 -0.51 4.01 4.23 1mytA1 ASN 58 H -0.05 0.54 -0.37 -0.55 8.53 8.10 1mytA1 ASN 58 HA -0.03 0.06 0.23 -0.75 4.76 4.26 1mytA1 ASN 58 HB2 -0.05 0.38 0.15 -0.04 2.88 3.32 1mytA1 ASN 58 HB3 -0.11 -0.07 0.18 -0.04 2.79 2.74 1mytA1 ASN 58 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1mytA1 ASN 58 HD22 -0.02 0.22 0.01 -0.04 7.74 7.91 1mytA1 ALA 59 H -0.01 0.18 0.23 -0.55 8.40 8.25 1mytA1 ALA 59 HA -0.02 0.10 0.28 -0.75 4.34 3.95 1mytA1 ALA 59 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1mytA1 ALA 60 H 0.01 0.14 -0.01 -0.55 8.40 7.99 1mytA1 ALA 60 HA 0.10 0.09 0.66 -0.75 4.34 4.43 1mytA1 ALA 60 HB3 0.18 0.04 0.06 -0.04 1.41 1.64 1mytA1 ILE 61 H -0.19 0.12 -0.29 -0.55 8.25 7.34 1mytA1 ILE 61 HA -0.67 0.07 0.49 -0.75 4.18 3.32 1mytA1 ILE 61 HB -0.26 0.14 0.08 -0.04 1.89 1.81 1mytA1 ILE 61 HG12 -1.60 0.01 -0.04 -0.04 1.49 -0.18 1mytA1 ILE 61 HG13 -0.72 -0.07 -0.04 -0.04 1.21 0.34 1mytA1 ILE 61 HG23 -0.31 0.00 -0.16 -0.04 0.93 0.42 1mytA1 ILE 61 HD13 -0.13 0.04 -0.01 -0.04 0.88 0.74 1mytA1 SER 62 H -0.09 0.62 -0.00 -0.55 8.46 8.44 1mytA1 SER 62 HA -0.07 -0.01 0.47 -0.75 4.49 4.12 1mytA1 SER 62 HB2 -0.03 0.07 0.09 -0.04 3.95 4.04 1mytA1 SER 62 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1mytA1 ALA 63 H 0.02 0.60 -0.24 -0.55 8.40 8.23 1mytA1 ALA 63 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1mytA1 ALA 63 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1mytA1 HIS 64 H 0.18 0.47 -0.19 -0.55 8.41 8.33 1mytA1 HIS 64 HA 0.10 0.02 0.47 -0.75 4.63 4.47 1mytA1 HIS 64 HB2 0.34 0.07 0.13 -0.04 3.26 3.77 1mytA1 HIS 64 HB3 0.21 0.08 0.15 -0.04 3.20 3.60 1mytA1 HIS 64 HD2 0.21 0.02 -0.11 -0.04 6.97 7.04 1mytA1 HIS 64 HE1 0.11 0.01 -0.02 -0.04 7.75 7.81 1mytA1 GLY 65 H -0.00 0.57 -0.27 -0.55 8.43 8.18 1mytA1 GLY 65 HA2 -0.08 -0.02 0.25 -0.51 4.01 3.66 1mytA1 GLY 65 HA3 -0.07 0.10 0.18 -0.51 4.01 3.71 1mytA1 ALA 66 H -0.03 0.55 -0.30 -0.55 8.40 8.07 1mytA1 ALA 66 HA -0.02 0.06 0.39 -0.75 4.34 4.02 1mytA1 ALA 66 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1mytA1 THR 67 H -0.10 0.45 -0.18 -0.55 8.28 7.91 1mytA1 THR 67 HA -0.09 -0.02 0.39 -0.75 4.39 3.92 1mytA1 THR 67 HB -0.26 0.17 0.16 -0.04 4.32 4.35 1mytA1 THR 67 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1mytA1 VAL 68 H -0.22 0.60 -0.10 -0.55 8.24 7.97 1mytA1 VAL 68 HA -0.03 0.01 0.49 -0.75 4.13 3.85 1mytA1 VAL 68 HB -0.06 0.13 0.15 -0.04 2.12 2.30 1mytA1 VAL 68 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.82 1mytA1 VAL 68 HG23 -0.11 0.04 -0.01 -0.04 0.95 0.83 1mytA1 LEU 69 H -0.07 0.66 -0.05 -0.55 8.37 8.37 1mytA1 LEU 69 HA 0.18 -0.03 0.48 -0.75 4.35 4.23 1mytA1 LEU 69 HB2 -0.07 0.09 0.14 -0.04 1.64 1.76 1mytA1 LEU 69 HB3 0.21 -0.05 0.00 -0.04 1.64 1.76 1mytA1 LEU 69 HG 0.02 0.23 0.09 -0.04 1.64 1.93 1mytA1 LEU 69 HD13 0.02 0.02 -0.19 -0.04 0.93 0.73 1mytA1 LEU 69 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.92 1mytA1 LYS 70 H -0.37 0.72 -0.11 -0.55 8.42 8.11 1mytA1 LYS 70 HA -0.66 -0.01 0.38 -0.75 4.32 3.28 1mytA1 LYS 70 HB2 -0.17 0.11 0.11 -0.04 1.87 1.89 1mytA1 LYS 70 HB3 -0.13 -0.05 0.01 -0.04 1.79 1.57 1mytA1 LYS 70 HG2 -1.07 -0.08 0.04 -0.04 1.46 0.31 1mytA1 LYS 70 HG3 -0.52 0.42 0.11 -0.04 1.46 1.43 1mytA1 LYS 70 HD2 -0.06 0.00 -0.08 -0.04 1.69 1.51 1mytA1 LYS 70 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1mytA1 LYS 70 HE2 0.34 -0.02 0.00 -0.04 2.99 3.27 1mytA1 LYS 70 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89 1mytA1 LYS 71 H -0.07 0.54 -0.21 -0.55 8.42 8.13 1mytA1 LYS 71 HA -0.01 0.01 0.54 -0.75 4.32 4.10 1mytA1 LYS 71 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1mytA1 LYS 71 HB3 0.00 0.14 0.18 -0.04 1.79 2.06 1mytA1 LYS 71 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.37 1mytA1 LYS 71 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.18 1mytA1 LYS 71 HD2 0.03 0.03 0.01 -0.04 1.69 1.71 1mytA1 LYS 71 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 1mytA1 LYS 71 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 1mytA1 LYS 71 HE3 0.00 -0.02 0.07 -0.04 2.99 3.00 1mytA1 LEU 72 H 0.02 0.64 -0.02 -0.55 8.37 8.46 1mytA1 LEU 72 HA -0.06 -0.04 0.52 -0.75 4.35 4.02 1mytA1 LEU 72 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 1mytA1 LEU 72 HB3 0.20 0.10 0.13 -0.04 1.64 2.03 1mytA1 LEU 72 HG -0.24 -0.02 -0.13 -0.04 1.64 1.21 1mytA1 LEU 72 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.82 1mytA1 LEU 72 HD23 0.19 -0.00 -0.05 -0.04 0.89 0.99 1mytA1 GLY 73 H 0.16 0.76 -0.14 -0.55 8.43 8.66 1mytA1 GLY 73 HA2 -0.69 -0.05 0.38 -0.51 4.01 3.14 1mytA1 GLY 73 HA3 0.24 0.09 0.26 -0.51 4.01 4.10 1mytA1 GLU 74 H -0.01 0.51 -0.19 -0.55 8.60 8.37 1mytA1 GLU 74 HA -0.01 0.01 0.49 -0.75 4.29 4.03 1mytA1 GLU 74 HB2 -0.01 0.20 0.19 -0.04 2.09 2.43 1mytA1 GLU 74 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.88 1mytA1 GLU 74 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1mytA1 GLU 74 HG3 0.02 0.12 0.05 -0.04 2.34 2.50 1mytA1 LEU 75 H -0.07 0.50 -0.21 -0.55 8.37 8.04 1mytA1 LEU 75 HA -0.03 -0.04 0.43 -0.75 4.35 3.96 1mytA1 LEU 75 HB2 -0.09 0.19 0.25 -0.04 1.64 1.95 1mytA1 LEU 75 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.52 1mytA1 LEU 75 HG -0.21 -0.07 -0.02 -0.04 1.64 1.29 1mytA1 LEU 75 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1mytA1 LEU 75 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 1mytA1 LEU 76 H -0.20 0.69 -0.03 -0.55 8.37 8.28 1mytA1 LEU 76 HA 0.13 -0.07 0.32 -0.75 4.35 3.97 1mytA1 LEU 76 HB2 -0.55 0.13 0.12 -0.04 1.64 1.29 1mytA1 LEU 76 HB3 -0.25 -0.06 -0.02 -0.04 1.64 1.27 1mytA1 LEU 76 HG -0.40 0.20 0.01 -0.04 1.64 1.41 1mytA1 LEU 76 HD13 -1.20 -0.01 -0.12 -0.04 0.93 -0.45 1mytA1 LEU 76 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.59 1mytA1 LYS 77 H -0.11 0.58 -0.24 -0.55 8.42 8.09 1mytA1 LYS 77 HA -0.04 0.02 0.34 -0.75 4.32 3.89 1mytA1 LYS 77 HB2 -0.03 0.11 0.12 -0.04 1.87 2.03 1mytA1 LYS 77 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.75 1mytA1 LYS 77 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 1mytA1 LYS 77 HG3 -0.09 0.10 0.06 -0.04 1.46 1.48 1mytA1 LYS 77 HD2 0.03 0.00 -0.03 -0.04 1.69 1.66 1mytA1 LYS 77 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1mytA1 LYS 77 HE2 0.11 -0.01 -0.06 -0.04 2.99 3.00 1mytA1 LYS 77 HE3 0.14 -0.02 -0.12 -0.04 2.99 2.95 1mytA1 ALA 78 H -0.05 0.38 -0.43 -0.55 8.40 7.75 1mytA1 ALA 78 HA -0.07 0.08 0.50 -0.75 4.34 4.10 1mytA1 ALA 78 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 1mytA1 LYS 79 H -0.21 0.49 -0.40 -0.55 8.42 7.76 1mytA1 LYS 79 HA -1.28 0.02 0.30 -0.75 4.32 2.60 1mytA1 LYS 79 HB2 -0.26 0.06 -0.01 -0.04 1.87 1.63 1mytA1 LYS 79 HB3 -0.32 -0.13 0.10 -0.04 1.79 1.40 1mytA1 LYS 79 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.34 1mytA1 LYS 79 HG3 -0.11 0.30 -0.31 -0.04 1.46 1.29 1mytA1 LYS 79 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 1mytA1 LYS 79 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 1mytA1 LYS 79 HE2 0.01 -0.11 -0.07 -0.04 2.99 2.78 1mytA1 LYS 79 HE3 0.03 0.01 -0.09 -0.04 2.99 2.89 1mytA1 GLY 80 H -0.57 0.13 -0.23 -0.55 8.43 7.22 1mytA1 GLY 80 HA2 -0.17 -0.05 0.27 -0.51 4.01 3.55 1mytA1 GLY 80 HA3 -0.38 0.16 0.67 -0.51 4.01 3.94 1mytA1 SER 81 H -0.23 0.73 -0.41 -0.55 8.46 8.00 1mytA1 SER 81 HA -0.22 0.10 0.79 -0.75 4.49 4.42 1mytA1 SER 81 HB2 -0.12 0.18 0.18 -0.04 3.95 4.15 1mytA1 SER 81 HB3 -0.10 -0.07 0.19 -0.04 3.93 3.91 1mytA1 HIS 82 H -0.55 0.33 -0.34 -0.55 8.41 7.30 1mytA1 HIS 82 HA -0.05 0.23 0.75 -0.75 4.63 4.80 1mytA1 HIS 82 HB2 -0.04 -0.04 0.09 -0.04 3.26 3.24 1mytA1 HIS 82 HB3 -0.06 0.08 -0.09 -0.04 3.20 3.09 1mytA1 HIS 82 HD2 -0.03 -0.04 -0.34 -0.04 6.97 6.51 1mytA1 HIS 82 HE1 0.08 -0.00 -0.10 -0.04 7.75 7.69 1mytA1 ALA 83 H -0.08 0.20 -0.08 -0.55 8.40 7.89 1mytA1 ALA 83 HA 0.09 0.05 0.34 -0.75 4.34 4.06 1mytA1 ALA 83 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1mytA1 ALA 84 H 0.01 0.17 -0.23 -0.55 8.40 7.79 1mytA1 ALA 84 HA 0.01 0.10 0.44 -0.75 4.34 4.14 1mytA1 ALA 84 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1mytA1 ILE 85 H 0.03 0.26 -0.28 -0.55 8.25 7.72 1mytA1 ILE 85 HA 0.01 0.16 0.78 -0.75 4.18 4.38 1mytA1 ILE 85 HB 0.02 0.04 0.06 -0.04 1.89 1.98 1mytA1 ILE 85 HG12 0.01 0.03 -0.04 -0.04 1.49 1.44 1mytA1 ILE 85 HG13 0.02 -0.11 -0.05 -0.04 1.21 1.03 1mytA1 ILE 85 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1mytA1 ILE 85 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.75 1mytA1 LEU 86 H 0.04 0.44 0.03 -0.55 8.37 8.32 1mytA1 LEU 86 HA -0.04 0.07 0.34 -0.75 4.35 3.96 1mytA1 LEU 86 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1mytA1 LEU 86 HB3 0.06 0.03 -0.04 -0.04 1.64 1.65 1mytA1 LEU 86 HG -0.06 -0.03 -0.24 -0.04 1.64 1.27 1mytA1 LEU 86 HD13 -0.19 -0.00 -0.02 -0.04 0.93 0.68 1mytA1 LEU 86 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1mytA1 LYS 87 H 0.02 0.56 0.06 -0.55 8.42 8.51 1mytA1 LYS 87 HA 0.02 0.00 0.59 -0.75 4.32 4.18 1mytA1 LYS 87 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 1mytA1 LYS 87 HB3 0.01 0.09 0.15 -0.04 1.79 2.01 1mytA1 LYS 87 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1mytA1 LYS 87 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.24 1mytA1 LYS 87 HD2 0.02 -0.07 0.08 -0.04 1.69 1.67 1mytA1 LYS 87 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1mytA1 LYS 87 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1mytA1 LYS 87 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1mytA1 PRO 88 HA 0.02 0.04 0.43 -0.51 4.44 4.42 1mytA1 PRO 88 HB2 0.03 0.09 -0.01 -0.04 2.28 2.35 1mytA1 PRO 88 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1mytA1 PRO 88 HG2 0.02 0.18 0.03 -0.04 2.03 2.21 1mytA1 PRO 88 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1mytA1 PRO 88 HD2 0.02 0.07 -0.64 -0.04 3.68 3.08 1mytA1 PRO 88 HD3 0.01 0.09 -0.01 -0.04 3.65 3.70 1mytA1 LEU 89 H 0.02 0.28 -0.49 -0.55 8.37 7.64 1mytA1 LEU 89 HA 0.14 0.03 0.31 -0.75 4.35 4.07 1mytA1 LEU 89 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 1mytA1 LEU 89 HB3 -0.05 0.13 0.15 -0.04 1.64 1.84 1mytA1 LEU 89 HG -0.26 -0.04 -0.11 -0.04 1.64 1.19 1mytA1 LEU 89 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1mytA1 LEU 89 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 1mytA1 ALA 90 H 0.02 0.59 -0.04 -0.55 8.40 8.43 1mytA1 ALA 90 HA 0.18 -0.02 0.44 -0.75 4.34 4.19 1mytA1 ALA 90 HB3 0.08 0.03 0.14 -0.04 1.41 1.62 1mytA1 ASN 91 H 0.03 0.60 -0.19 -0.55 8.53 8.43 1mytA1 ASN 91 HA -0.06 0.03 0.13 -0.75 4.76 4.11 1mytA1 ASN 91 HB2 0.00 0.10 0.17 -0.04 2.88 3.11 1mytA1 ASN 91 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.71 1mytA1 ASN 91 HD21 -0.00 -0.03 -0.13 -0.04 7.03 6.83 1mytA1 ASN 91 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 1mytA1 SER 92 H 0.06 0.57 -0.05 -0.55 8.46 8.50 1mytA1 SER 92 HA -0.17 0.00 0.42 -0.75 4.49 3.99 1mytA1 SER 92 HB2 -0.11 -0.05 0.06 -0.04 3.95 3.81 1mytA1 SER 92 HB3 0.02 0.05 0.11 -0.04 3.93 4.08 1mytA1 HIS 93 H 0.33 0.60 -0.12 -0.55 8.41 8.67 1mytA1 HIS 93 HA 0.18 0.00 0.54 -0.75 4.63 4.60 1mytA1 HIS 93 HB2 0.32 0.11 0.12 -0.04 3.26 3.77 1mytA1 HIS 93 HB3 0.44 -0.04 0.06 -0.04 3.20 3.62 1mytA1 HIS 93 HD2 0.13 -0.01 -0.03 -0.04 6.97 7.01 1mytA1 HIS 93 HE1 0.19 -0.02 -0.03 -0.04 7.75 7.85 1mytA1 ALA 94 H -0.21 0.59 -0.11 -0.55 8.40 8.12 1mytA1 ALA 94 HA -1.47 0.00 0.49 -0.75 4.34 2.61 1mytA1 ALA 94 HB3 -0.95 0.00 0.09 -0.04 1.41 0.51 1mytA1 THR 95 H -0.30 0.51 0.02 -0.55 8.28 7.97 1mytA1 THR 95 HA -0.22 0.17 0.50 -0.75 4.39 4.08 1mytA1 THR 95 HB -0.12 -0.02 0.04 -0.04 4.32 4.18 1mytA1 THR 95 HG23 -0.15 0.00 0.00 -0.04 1.22 1.03 1mytA1 LYS 96 H -0.33 0.37 0.11 -0.55 8.42 8.02 1mytA1 LYS 96 HA -0.19 0.20 0.96 -0.75 4.32 4.55 1mytA1 LYS 96 HB2 -0.86 0.05 0.21 -0.04 1.87 1.23 1mytA1 LYS 96 HB3 -0.28 -0.03 0.13 -0.04 1.79 1.56 1mytA1 LYS 96 HG2 -0.16 0.02 -0.04 -0.04 1.46 1.24 1mytA1 LYS 96 HG3 -0.25 -0.03 0.08 -0.04 1.46 1.22 1mytA1 LYS 96 HD2 -0.24 -0.00 0.04 -0.04 1.69 1.45 1mytA1 LYS 96 HD3 -0.12 -0.00 0.02 -0.04 1.68 1.54 1mytA1 LYS 96 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.85 1mytA1 LYS 96 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 1mytA1 HIS 97 H -0.43 0.40 0.14 -0.55 8.41 7.97 1mytA1 HIS 97 HA -0.15 0.12 0.09 -0.75 4.63 3.94 1mytA1 HIS 97 HB2 -0.28 0.00 0.09 -0.04 3.26 3.03 1mytA1 HIS 97 HB3 -0.27 0.03 0.04 -0.04 3.20 2.95 1mytA1 HIS 97 HD2 -1.04 -0.05 -0.18 -0.04 6.97 5.65 1mytA1 HIS 97 HE1 -0.10 -0.02 -0.03 -0.04 7.75 7.55 1mytA1 LYS 98 H -0.17 0.04 -0.31 -0.55 8.42 7.43 1mytA1 LYS 98 HA -0.24 0.15 0.41 -0.75 4.32 3.89 1mytA1 LYS 98 HB2 0.04 0.10 -0.22 -0.04 1.87 1.75 1mytA1 LYS 98 HB3 0.18 -0.12 0.17 -0.04 1.79 1.97 1mytA1 LYS 98 HG2 0.02 0.13 0.05 -0.04 1.46 1.61 1mytA1 LYS 98 HG3 -0.08 -0.00 -0.45 -0.04 1.46 0.89 1mytA1 LYS 98 HD2 -0.00 0.06 -0.08 -0.04 1.69 1.62 1mytA1 LYS 98 HD3 0.06 -0.08 -0.02 -0.04 1.68 1.59 1mytA1 LYS 98 HE2 0.12 -0.01 0.02 -0.04 2.99 3.08 1mytA1 LYS 98 HE3 0.01 0.06 0.01 -0.04 2.99 3.04 1mytA1 ILE 99 H 0.06 0.53 0.09 -0.55 8.25 8.38 1mytA1 ILE 99 HA 0.14 0.21 0.85 -0.75 4.18 4.63 1mytA1 ILE 99 HB 0.38 -0.09 0.04 -0.04 1.89 2.19 1mytA1 ILE 99 HG12 0.06 -0.01 -0.13 -0.04 1.49 1.37 1mytA1 ILE 99 HG13 0.01 -0.09 -0.05 -0.04 1.21 1.04 1mytA1 ILE 99 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.65 1mytA1 ILE 99 HD13 -0.15 0.06 -0.13 -0.04 0.88 0.62 1mytA1 PRO 100 HA 0.46 0.05 0.29 -0.51 4.44 4.73 1mytA1 PRO 100 HB2 0.12 -0.11 0.08 -0.04 2.28 2.32 1mytA1 PRO 100 HB3 0.11 -0.02 0.10 -0.04 2.02 2.18 1mytA1 PRO 100 HG2 0.09 0.05 0.09 -0.04 2.03 2.21 1mytA1 PRO 100 HG3 0.15 0.11 0.04 -0.04 2.03 2.28 1mytA1 PRO 100 HD2 0.11 0.03 0.22 -0.04 3.68 4.00 1mytA1 PRO 100 HD3 0.17 0.56 0.36 -0.04 3.65 4.70 1mytA1 ILE 101 H 0.26 0.13 0.16 -0.55 8.25 8.25 1mytA1 ILE 101 HA 0.28 0.15 0.44 -0.75 4.18 4.30 1mytA1 ILE 101 HB 0.06 -0.09 0.11 -0.04 1.89 1.93 1mytA1 ILE 101 HG12 -0.47 0.09 0.05 -0.04 1.49 1.12 1mytA1 ILE 101 HG13 -0.27 -0.03 0.02 -0.04 1.21 0.89 1mytA1 ILE 101 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1mytA1 ILE 101 HD13 -0.73 0.04 -0.09 -0.04 0.88 0.05 1mytA1 ASN 102 H 0.10 0.10 -0.26 -0.55 8.53 7.92 1mytA1 ASN 102 HA 0.05 0.07 0.52 -0.75 4.76 4.64 1mytA1 ASN 102 HB2 0.04 -0.01 0.06 -0.04 2.88 2.93 1mytA1 ASN 102 HB3 0.03 0.08 -0.06 -0.04 2.79 2.79 1mytA1 ASN 102 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 1mytA1 ASN 102 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.61 1mytA1 ASN 103 H 0.06 0.47 -0.34 -0.55 8.53 8.18 1mytA1 ASN 103 HA -0.04 0.04 0.42 -0.75 4.76 4.43 1mytA1 ASN 103 HB2 -0.16 0.18 -0.05 -0.04 2.88 2.81 1mytA1 ASN 103 HB3 -0.12 -0.00 -0.02 -0.04 2.79 2.61 1mytA1 ASN 103 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 1mytA1 ASN 103 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 1mytA1 PHE 104 H 0.19 0.41 -0.35 -0.55 8.34 8.03 1mytA1 PHE 104 HA 0.01 0.09 0.50 -0.75 4.62 4.47 1mytA1 PHE 104 HB2 -0.06 0.13 0.06 -0.04 3.15 3.24 1mytA1 PHE 104 HB3 -0.05 -0.03 -0.03 -0.04 3.06 2.91 1mytA1 PHE 104 HD2 -0.06 -0.01 0.02 -0.04 7.28 7.18 1mytA1 PHE 104 HE2 -0.05 0.09 -0.11 -0.04 7.38 7.27 1mytA1 PHE 104 HZ 0.01 0.03 -0.06 -0.04 7.32 7.25 1mytA1 LYS 105 H 0.10 0.28 -0.25 -0.55 8.42 7.99 1mytA1 LYS 105 HA 0.04 0.05 0.56 -0.75 4.32 4.22 1mytA1 LYS 105 HB2 0.01 0.20 0.17 -0.04 1.87 2.21 1mytA1 LYS 105 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1mytA1 LYS 105 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1mytA1 LYS 105 HG3 0.06 0.05 0.11 -0.04 1.46 1.63 1mytA1 LYS 105 HD2 0.02 -0.02 0.06 -0.04 1.69 1.71 1mytA1 LYS 105 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 1mytA1 LYS 105 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1mytA1 LYS 105 HE3 0.01 0.01 -0.06 -0.04 2.99 2.92 1mytA1 LEU 106 H -0.03 0.31 -0.22 -0.55 8.37 7.88 1mytA1 LEU 106 HA -0.09 0.04 0.24 -0.75 4.35 3.78 1mytA1 LEU 106 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 1mytA1 LEU 106 HB3 -0.31 0.01 0.03 -0.04 1.64 1.32 1mytA1 LEU 106 HG -0.12 0.11 0.03 -0.04 1.64 1.61 1mytA1 LEU 106 HD13 -0.21 -0.00 -0.02 -0.04 0.93 0.65 1mytA1 LEU 106 HD23 -0.43 -0.01 -0.04 -0.04 0.89 0.38 1mytA1 ILE 107 H -0.01 0.45 -0.15 -0.55 8.25 7.99 1mytA1 ILE 107 HA 0.04 0.07 0.44 -0.75 4.18 3.97 1mytA1 ILE 107 HB 0.01 0.08 0.06 -0.04 1.89 1.99 1mytA1 ILE 107 HG12 0.04 -0.05 -0.06 -0.04 1.49 1.38 1mytA1 ILE 107 HG13 0.02 -0.00 -0.02 -0.04 1.21 1.16 1mytA1 ILE 107 HG23 0.03 0.02 -0.05 -0.04 0.93 0.88 1mytA1 ILE 107 HD13 0.06 0.01 -0.08 -0.04 0.88 0.84 1mytA1 SER 108 H 0.05 0.47 -0.32 -0.55 8.46 8.10 1mytA1 SER 108 HA 0.05 0.00 0.47 -0.75 4.49 4.27 1mytA1 SER 108 HB2 0.03 0.15 0.18 -0.04 3.95 4.28 1mytA1 SER 108 HB3 0.03 -0.07 0.07 -0.04 3.93 3.91 1mytA1 GLU 109 H 0.03 0.50 -0.27 -0.55 8.60 8.32 1mytA1 GLU 109 HA 0.03 -0.01 0.14 -0.75 4.29 3.70 1mytA1 GLU 109 HB2 0.03 -0.05 0.05 -0.04 2.09 2.09 1mytA1 GLU 109 HB3 0.03 0.23 0.16 -0.04 1.99 2.37 1mytA1 GLU 109 HG2 0.08 0.01 -0.26 -0.04 2.34 2.14 1mytA1 GLU 109 HG3 0.06 -0.05 -0.03 -0.04 2.34 2.28 1mytA1 VAL 110 H 0.06 0.38 -0.14 -0.55 8.24 7.99 1mytA1 VAL 110 HA 0.05 0.02 0.44 -0.75 4.13 3.89 1mytA1 VAL 110 HB 0.04 0.07 0.12 -0.04 2.12 2.32 1mytA1 VAL 110 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1mytA1 VAL 110 HG23 0.12 0.03 -0.04 -0.04 0.95 1.01 1mytA1 LEU 111 H 0.05 0.65 -0.13 -0.55 8.37 8.39 1mytA1 LEU 111 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 1mytA1 LEU 111 HB2 0.07 0.19 0.15 -0.04 1.64 2.01 1mytA1 LEU 111 HB3 0.09 0.08 0.02 -0.04 1.64 1.79 1mytA1 LEU 111 HG 0.13 -0.01 -0.02 -0.04 1.64 1.70 1mytA1 LEU 111 HD13 0.22 -0.01 -0.08 -0.04 0.93 1.02 1mytA1 LEU 111 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.95 1mytA1 VAL 112 H 0.05 0.58 -0.16 -0.55 8.24 8.16 1mytA1 VAL 112 HA 0.06 0.00 0.47 -0.75 4.13 3.91 1mytA1 VAL 112 HB 0.03 0.15 0.09 -0.04 2.12 2.35 1mytA1 VAL 112 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1mytA1 VAL 112 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 1mytA1 LYS 113 H 0.04 0.53 -0.12 -0.55 8.42 8.32 1mytA1 LYS 113 HA 0.07 0.02 0.46 -0.75 4.32 4.12 1mytA1 LYS 113 HB2 0.04 0.14 0.22 -0.04 1.87 2.22 1mytA1 LYS 113 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1mytA1 LYS 113 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1mytA1 LYS 113 HG3 0.03 -0.04 0.03 -0.04 1.46 1.43 1mytA1 LYS 113 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1mytA1 LYS 113 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 1mytA1 LYS 113 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1mytA1 LYS 113 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 1mytA1 VAL 114 H 0.03 0.63 -0.08 -0.55 8.24 8.27 1mytA1 VAL 114 HA 0.01 0.02 0.35 -0.75 4.13 3.76 1mytA1 VAL 114 HB 0.01 0.07 0.12 -0.04 2.12 2.28 1mytA1 VAL 114 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 1mytA1 VAL 114 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 1mytA1 MET 115 H 0.05 0.60 -0.19 -0.55 8.47 8.37 1mytA1 MET 115 HA -0.01 0.01 0.36 -0.75 4.52 4.12 1mytA1 MET 115 HB2 0.07 0.12 0.14 -0.04 2.15 2.44 1mytA1 MET 115 HB3 0.05 -0.05 -0.00 -0.04 2.03 1.99 1mytA1 MET 115 HG2 -0.05 -0.03 -0.00 -0.04 2.63 2.51 1mytA1 MET 115 HG3 0.02 0.05 0.04 -0.04 2.56 2.62 1mytA1 MET 115 HE3 0.18 -0.01 -0.05 -0.04 2.10 2.18 1mytA1 HIS 116 H 0.13 0.51 -0.28 -0.55 8.41 8.22 1mytA1 HIS 116 HA 0.00 0.15 0.50 -0.75 4.63 4.53 1mytA1 HIS 116 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 1mytA1 HIS 116 HB3 0.00 0.12 0.17 -0.04 3.20 3.46 1mytA1 HIS 116 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.86 1mytA1 HIS 116 HE1 0.00 -0.13 -0.00 -0.04 7.75 7.58 1mytA1 GLU 117 H 0.02 0.38 -0.23 -0.55 8.60 8.22 1mytA1 GLU 117 HA -0.17 0.08 0.57 -0.75 4.29 4.02 1mytA1 GLU 117 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 1mytA1 GLU 117 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 1mytA1 GLU 117 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1mytA1 GLU 117 HG3 0.09 0.08 0.03 -0.04 2.34 2.50 1mytA1 LYS 118 H -0.04 0.40 -0.02 -0.55 8.42 8.21 1mytA1 LYS 118 HA -0.06 0.15 0.81 -0.75 4.32 4.47 1mytA1 LYS 118 HB2 -0.05 0.09 0.04 -0.04 1.87 1.92 1mytA1 LYS 118 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 1mytA1 LYS 118 HG2 -0.04 -0.10 -0.49 -0.04 1.46 0.79 1mytA1 LYS 118 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.28 1mytA1 LYS 118 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1mytA1 LYS 118 HD3 -0.04 0.08 -0.07 -0.04 1.68 1.61 1mytA1 LYS 118 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.84 1mytA1 LYS 118 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1mytA1 ALA 119 H -0.05 0.41 0.08 -0.55 8.40 8.30 1mytA1 ALA 119 HA -0.06 0.21 0.96 -0.75 4.34 4.69 1mytA1 ALA 119 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 1mytA1 GLY 120 H -0.06 0.18 -0.11 -0.55 8.43 7.89 1mytA1 GLY 120 HA2 -0.05 0.03 0.25 -0.51 4.01 3.73 1mytA1 GLY 120 HA3 -0.03 0.05 0.13 -0.51 4.01 3.65 1mytA1 LEU 121 H 0.01 0.39 -0.27 -0.55 8.37 7.95 1mytA1 LEU 121 HA 0.06 -0.00 0.68 -0.75 4.35 4.33 1mytA1 LEU 121 HB2 0.06 0.05 -0.20 -0.04 1.64 1.52 1mytA1 LEU 121 HB3 0.12 -0.03 -0.22 -0.04 1.64 1.46 1mytA1 LEU 121 HG 0.08 -0.02 -0.34 -0.04 1.64 1.31 1mytA1 LEU 121 HD13 0.07 0.02 -0.11 -0.04 0.93 0.88 1mytA1 LEU 121 HD23 0.08 0.03 -0.11 -0.04 0.89 0.84 1mytA1 ASP 122 H 0.06 0.10 0.14 -0.55 8.40 8.15 1mytA1 ASP 122 HA 0.14 0.30 0.35 -0.75 4.63 4.67 1mytA1 ASP 122 HB2 0.05 -0.04 0.16 -0.04 2.71 2.84 1mytA1 ASP 122 HB3 0.04 0.19 0.06 -0.04 2.70 2.95 1mytA1 ALA 125 H 0.05 0.20 0.16 -0.55 8.40 8.27 1mytA1 ALA 125 HA -0.02 0.08 0.26 -0.75 4.34 3.90 1mytA1 ALA 125 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1mytA1 GLY 126 H 0.02 0.09 -0.06 -0.55 8.43 7.93 1mytA1 GLY 126 HA2 0.00 0.09 0.51 -0.51 4.01 4.11 1mytA1 GLY 126 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 1mytA1 GLY 127 H 0.03 0.08 -0.24 -0.55 8.43 7.76 1mytA1 GLY 127 HA2 0.02 0.05 0.41 -0.51 4.01 3.99 1mytA1 GLY 127 HA3 0.04 0.07 0.20 -0.51 4.01 3.82 1mytA1 GLN 128 H 0.02 0.57 -0.28 -0.55 8.47 8.23 1mytA1 GLN 128 HA 0.02 0.04 0.36 -0.75 4.36 4.03 1mytA1 GLN 128 HB2 -0.04 0.08 0.02 -0.04 2.15 2.17 1mytA1 GLN 128 HB3 -0.03 -0.06 -0.08 -0.04 2.02 1.81 1mytA1 GLN 128 HG2 0.01 0.01 -0.06 -0.04 2.40 2.32 1mytA1 GLN 128 HG3 0.04 0.14 -0.17 -0.04 2.39 2.35 1mytA1 GLN 128 HE21 -0.46 -0.04 -0.11 -0.04 6.97 6.32 1mytA1 GLN 128 HE22 -0.06 -0.02 -0.55 -0.04 7.69 7.02 1mytA1 THR 129 H -0.01 0.49 -0.11 -0.55 8.28 8.10 1mytA1 THR 129 HA -0.02 0.02 0.58 -0.75 4.39 4.22 1mytA1 THR 129 HB -0.01 0.11 0.17 -0.04 4.32 4.55 1mytA1 THR 129 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1mytA1 ALA 130 H -0.01 0.45 -0.13 -0.55 8.40 8.16 1mytA1 ALA 130 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 1mytA1 ALA 130 HB3 -0.03 0.05 0.18 -0.04 1.41 1.57 1mytA1 LEU 131 H -0.02 0.68 -0.13 -0.55 8.37 8.37 1mytA1 LEU 131 HA -0.08 -0.01 0.40 -0.75 4.35 3.91 1mytA1 LEU 131 HB2 0.03 0.05 0.09 -0.04 1.64 1.78 1mytA1 LEU 131 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 1mytA1 LEU 131 HG 0.02 -0.04 -0.17 -0.04 1.64 1.40 1mytA1 LEU 131 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1mytA1 LEU 131 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 1mytA1 ARG 132 H -0.02 0.70 -0.04 -0.55 8.46 8.55 1mytA1 ARG 132 HA -0.02 -0.01 0.52 -0.75 4.34 4.08 1mytA1 ARG 132 HB2 -0.02 0.12 0.17 -0.04 1.90 2.13 1mytA1 ARG 132 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 1mytA1 ARG 132 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 1mytA1 ARG 132 HG3 -0.01 0.21 0.07 -0.04 1.67 1.90 1mytA1 ARG 132 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 1mytA1 ARG 132 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1mytA1 ASN 133 H -0.06 0.54 -0.27 -0.55 8.53 8.19 1mytA1 ASN 133 HA -0.05 0.01 0.38 -0.75 4.76 4.35 1mytA1 ASN 133 HB2 -0.09 0.12 0.17 -0.04 2.88 3.04 1mytA1 ASN 133 HB3 -0.06 -0.07 0.01 -0.04 2.79 2.63 1mytA1 ASN 133 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.88 1mytA1 ASN 133 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.58 1mytA1 VAL 134 H -0.18 0.67 0.02 -0.55 8.24 8.20 1mytA1 VAL 134 HA -0.35 -0.01 0.46 -0.75 4.13 3.48 1mytA1 VAL 134 HB -0.28 0.13 0.13 -0.04 2.12 2.06 1mytA1 VAL 134 HG13 -0.35 -0.02 -0.15 -0.04 0.97 0.41 1mytA1 VAL 134 HG23 -0.94 0.02 -0.09 -0.04 0.95 -0.11 1mytA1 MET 135 H -0.09 0.74 -0.11 -0.55 8.47 8.46 1mytA1 MET 135 HA -0.06 -0.02 0.40 -0.75 4.52 4.09 1mytA1 MET 135 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 1mytA1 MET 135 HB3 -0.01 -0.07 0.07 -0.04 2.03 1.99 1mytA1 MET 135 HG2 -0.04 0.27 0.09 -0.04 2.63 2.91 1mytA1 MET 135 HG3 0.01 -0.02 -0.00 -0.04 2.56 2.51 1mytA1 MET 135 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 1mytA1 GLY 136 H -0.05 0.54 -0.30 -0.55 8.43 8.09 1mytA1 GLY 136 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.74 1mytA1 GLY 136 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 1mytA1 ILE 137 H -0.02 0.44 -0.25 -0.55 8.25 7.87 1mytA1 ILE 137 HA 0.03 0.02 0.38 -0.75 4.18 3.86 1mytA1 ILE 137 HB 0.08 0.17 0.18 -0.04 1.89 2.28 1mytA1 ILE 137 HG12 0.05 -0.04 0.03 -0.04 1.49 1.49 1mytA1 ILE 137 HG13 0.00 0.21 0.09 -0.04 1.21 1.47 1mytA1 ILE 137 HG23 0.24 -0.02 -0.11 -0.04 0.93 1.00 1mytA1 ILE 137 HD13 0.11 -0.02 -0.00 -0.04 0.88 0.92 1mytA1 ILE 138 H -0.02 0.55 -0.01 -0.55 8.25 8.22 1mytA1 ILE 138 HA -0.14 -0.01 0.51 -0.75 4.18 3.78 1mytA1 ILE 138 HB -0.09 0.10 0.12 -0.04 1.89 1.98 1mytA1 ILE 138 HG12 -0.39 -0.07 -0.00 -0.04 1.49 0.99 1mytA1 ILE 138 HG13 -0.02 0.12 0.06 -0.04 1.21 1.32 1mytA1 ILE 138 HG23 -0.18 -0.02 -0.13 -0.04 0.93 0.56 1mytA1 ILE 138 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1mytA1 ILE 139 H -0.06 0.73 -0.14 -0.55 8.25 8.23 1mytA1 ILE 139 HA -0.20 0.04 0.51 -0.75 4.18 3.78 1mytA1 ILE 139 HB -0.11 -0.06 0.08 -0.04 1.89 1.75 1mytA1 ILE 139 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 1mytA1 ILE 139 HG13 -0.04 0.09 -0.17 -0.04 1.21 1.05 1mytA1 ILE 139 HG23 -0.00 0.09 -0.09 -0.04 0.93 0.89 1mytA1 ILE 139 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.71 1mytA1 ALA 140 H -0.04 0.56 -0.16 -0.55 8.40 8.23 1mytA1 ALA 140 HA -0.04 -0.03 0.41 -0.75 4.34 3.93 1mytA1 ALA 140 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 1mytA1 ASP 141 H -0.02 0.50 -0.29 -0.55 8.40 8.04 1mytA1 ASP 141 HA 0.01 0.02 0.43 -0.75 4.63 4.34 1mytA1 ASP 141 HB2 0.06 0.14 0.16 -0.04 2.71 3.03 1mytA1 ASP 141 HB3 0.09 -0.07 0.00 -0.04 2.70 2.68 1mytA1 LEU 142 H -0.15 0.57 -0.12 -0.55 8.37 8.12 1mytA1 LEU 142 HA -0.15 0.02 0.46 -0.75 4.35 3.94 1mytA1 LEU 142 HB2 -0.38 0.11 0.23 -0.04 1.64 1.56 1mytA1 LEU 142 HB3 -0.64 -0.05 -0.04 -0.04 1.64 0.88 1mytA1 LEU 142 HG -0.33 0.08 0.00 -0.04 1.64 1.35 1mytA1 LEU 142 HD13 -1.19 -0.01 -0.05 -0.04 0.93 -0.36 1mytA1 LEU 142 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.51 1mytA1 GLU 143 H -0.16 0.66 -0.15 -0.55 8.60 8.40 1mytA1 GLU 143 HA -0.15 -0.04 0.47 -0.75 4.29 3.81 1mytA1 GLU 143 HB2 -0.08 0.21 0.20 -0.04 2.09 2.38 1mytA1 GLU 143 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 1mytA1 GLU 143 HG2 -0.01 -0.16 0.03 -0.04 2.34 2.17 1mytA1 GLU 143 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 1mytA1 ALA 144 H -0.02 0.51 -0.15 -0.55 8.40 8.20 1mytA1 ALA 144 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1mytA1 ALA 144 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1mytA1 ASN 145 H 0.03 0.57 -0.09 -0.55 8.53 8.48 1mytA1 ASN 145 HA 0.05 0.02 0.52 -0.75 4.76 4.60 1mytA1 ASN 145 HB2 0.07 0.10 0.12 -0.04 2.88 3.13 1mytA1 ASN 145 HB3 0.07 -0.03 -0.00 -0.04 2.79 2.79 1mytA1 ASN 145 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 1mytA1 ASN 145 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 1mytA1 TYR 146 H 0.24 0.55 -0.18 -0.55 8.29 8.35 1mytA1 TYR 146 HA 0.06 0.06 0.52 -0.75 4.56 4.44 1mytA1 TYR 146 HB2 0.07 0.11 0.22 -0.04 3.06 3.42 1mytA1 TYR 146 HB3 0.19 0.05 -0.01 -0.04 2.98 3.17 1mytA1 TYR 146 HD2 0.24 -0.03 0.02 -0.04 7.15 7.34 1mytA1 TYR 146 HE2 0.22 0.02 0.01 -0.04 6.85 7.06 1mytA1 LYS 147 H 0.15 0.42 -0.25 -0.55 8.42 8.19 1mytA1 LYS 147 HA 0.09 0.11 0.32 -0.75 4.32 4.09 1mytA1 LYS 147 HB2 0.06 0.21 0.24 -0.04 1.87 2.34 1mytA1 LYS 147 HB3 0.05 -0.01 0.01 -0.04 1.79 1.79 1mytA1 LYS 147 HG2 0.05 0.01 -0.02 -0.04 1.46 1.47 1mytA1 LYS 147 HG3 0.09 -0.01 -0.04 -0.04 1.46 1.46 1mytA1 LYS 147 HD2 0.03 -0.16 -0.07 -0.04 1.69 1.44 1mytA1 LYS 147 HD3 0.03 0.04 -0.05 -0.04 1.68 1.66 1mytA1 LYS 147 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1mytA1 LYS 147 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 1mytA1 GLU 148 H 0.07 0.44 -0.17 -0.55 8.60 8.38 1mytA1 GLU 148 HA 0.03 0.02 0.33 -0.75 4.29 3.92 1mytA1 GLU 148 HB2 0.04 0.13 0.23 -0.04 2.09 2.45 1mytA1 GLU 148 HB3 0.03 0.04 -0.00 -0.04 1.99 2.01 1mytA1 GLU 148 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1mytA1 GLU 148 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1mytA1 LEU 149 H 0.05 0.22 -0.57 -0.55 8.37 7.52 1mytA1 LEU 149 HA 0.00 0.05 0.56 -0.75 4.35 4.22 1mytA1 LEU 149 HB2 0.01 0.18 0.16 -0.04 1.64 1.94 1mytA1 LEU 149 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1mytA1 LEU 149 HG -0.10 -0.02 -0.01 -0.04 1.64 1.47 1mytA1 LEU 149 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1mytA1 LEU 149 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.64 1mytA1 GLY 150 H 0.06 0.31 -0.43 -0.55 8.43 7.83 1mytA1 GLY 150 HA2 0.04 0.06 0.25 -0.51 4.01 3.85 1mytA1 GLY 150 HA3 0.03 0.04 0.47 -0.51 4.01 4.04 1mytA1 PHE 151 H 0.15 0.54 -0.28 -0.55 8.34 8.19 1mytA1 PHE 151 HA -0.05 0.20 0.63 -0.75 4.62 4.65 1mytA1 PHE 151 HB2 -0.17 0.09 -0.14 -0.04 3.15 2.88 1mytA1 PHE 151 HB3 -0.26 -0.02 0.12 -0.04 3.06 2.85 1mytA1 PHE 151 HD2 -0.16 -0.03 0.04 -0.04 7.28 7.09 1mytA1 PHE 151 HE2 0.13 -0.00 -0.11 -0.04 7.38 7.35 1mytA1 PHE 151 HZ 0.04 0.02 -0.31 -0.04 7.32 7.03 1mytA1 SER 152 H -0.06 0.35 -0.26 -0.55 8.46 7.94 1mytA1 SER 152 HA -0.07 0.07 0.03 -0.75 4.49 3.77 1mytA1 SER 152 HB2 -0.24 0.12 -0.58 -0.04 3.95 3.22 1mytA1 SER 152 HB3 -0.05 -0.42 -0.01 -0.04 3.93 3.41 1mytA1 GLY 153 H 0.01 -0.02 0.01 -0.55 8.43 7.88 1mytA1 GLY 153 HA2 0.03 0.11 0.21 -0.51 4.01 3.85 1mytA1 GLY 153 HA3 0.01 0.04 0.18 -0.51 4.01 3.73