============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 13 1.040 -6.789 -7.884 -2.404 -99.200 -91.000 TRP6 13 1.020 -8.451 -7.282 -3.966 -99.200 -91.000 HIS 14 0.900 -1.696 -12.264 -4.523 -99.200 -91.000 TYR 40 0.840 -19.026 -11.425 -1.168 -99.200 -91.000 TYR 45 0.840 -9.874 -3.724 2.820 -99.200 -91.000 PHE 49 1.000 -6.120 -1.329 5.647 -99.200 -91.000 TYR 72 0.840 -3.626 0.279 -9.924 -99.200 -91.000 PHE 85 1.000 -13.570 6.622 -7.511 -99.200 -91.000 TYR 86 0.840 -8.356 5.401 -8.238 -99.200 -91.000 HIS 95 0.900 6.129 0.565 -9.523 -99.200 -91.000 TRP 101 1.040 16.626 13.649 0.760 -99.200 -91.000 TRP6 101 1.020 16.780 11.809 2.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1mA18 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1x1mA18 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.65 1x1mA18 SER 2 H 0.00 0.15 0.14 -0.55 8.46 8.20 1x1mA18 SER 2 HA 0.00 0.21 0.87 -0.75 4.49 4.81 1x1mA18 SER 2 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1x1mA18 SER 2 HB3 0.00 0.05 -0.10 -0.04 3.93 3.84 1x1mA18 SER 3 H 0.00 0.26 0.17 -0.55 8.46 8.35 1x1mA18 SER 3 HA 0.00 0.12 0.67 -0.75 4.49 4.53 1x1mA18 SER 3 HB2 0.00 -0.01 0.06 -0.04 3.95 3.97 1x1mA18 SER 3 HB3 0.00 0.09 -0.16 -0.04 3.93 3.82 1x1mA18 GLY 4 H 0.00 0.14 0.12 -0.55 8.43 8.14 1x1mA18 GLY 4 HA2 0.00 0.05 0.49 -0.51 4.01 4.04 1x1mA18 GLY 4 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1x1mA18 SER 5 H 0.00 0.16 0.18 -0.55 8.46 8.25 1x1mA18 SER 5 HA 0.00 0.12 0.75 -0.75 4.49 4.61 1x1mA18 SER 5 HB2 0.00 -0.04 0.20 -0.04 3.95 4.07 1x1mA18 SER 5 HB3 0.00 0.06 0.02 -0.04 3.93 3.98 1x1mA18 SER 6 H 0.00 0.21 0.14 -0.55 8.46 8.27 1x1mA18 SER 6 HA 0.01 0.01 0.45 -0.75 4.49 4.20 1x1mA18 SER 6 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1x1mA18 SER 6 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1x1mA18 GLY 7 H 0.01 0.03 0.15 -0.55 8.43 8.07 1x1mA18 GLY 7 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 1x1mA18 GLY 7 HA3 0.01 0.11 0.45 -0.51 4.01 4.06 1x1mA18 MET 8 H 0.01 0.06 0.18 -0.55 8.47 8.17 1x1mA18 MET 8 HA 0.01 0.17 0.84 -0.75 4.52 4.79 1x1mA18 MET 8 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1x1mA18 MET 8 HB3 0.02 0.11 0.04 -0.04 2.03 2.15 1x1mA18 MET 8 HG2 0.01 -0.07 -0.07 -0.04 2.63 2.46 1x1mA18 MET 8 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 1x1mA18 MET 8 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 1x1mA18 SER 9 H 0.02 0.12 0.18 -0.55 8.46 8.23 1x1mA18 SER 9 HA 0.01 0.19 0.85 -0.75 4.49 4.79 1x1mA18 SER 9 HB2 0.02 0.06 0.03 -0.04 3.95 4.02 1x1mA18 SER 9 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1x1mA18 LEU 10 H 0.02 0.14 0.13 -0.55 8.37 8.12 1x1mA18 LEU 10 HA 0.03 0.10 0.72 -0.75 4.35 4.44 1x1mA18 LEU 10 HB2 0.02 -0.04 0.13 -0.04 1.64 1.70 1x1mA18 LEU 10 HB3 0.02 0.17 -0.02 -0.04 1.64 1.77 1x1mA18 LEU 10 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1x1mA18 LEU 10 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1x1mA18 LEU 10 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1x1mA18 SER 11 H 0.05 0.14 0.09 -0.55 8.46 8.19 1x1mA18 SER 11 HA 0.06 0.01 0.38 -0.75 4.49 4.19 1x1mA18 SER 11 HB2 0.07 0.06 0.01 -0.04 3.95 4.05 1x1mA18 SER 11 HB3 0.11 0.12 -0.08 -0.04 3.93 4.04 1x1mA18 ASP 12 H 0.11 -0.00 0.13 -0.55 8.40 8.10 1x1mA18 ASP 12 HA 0.07 0.23 0.74 -0.75 4.63 4.92 1x1mA18 ASP 12 HB2 0.10 -0.09 0.14 -0.04 2.71 2.82 1x1mA18 ASP 12 HB3 0.08 0.03 -0.03 -0.04 2.70 2.74 1x1mA18 TRP 13 H 0.29 -0.05 0.10 -0.55 7.97 7.76 1x1mA18 TRP 13 HA 0.05 0.06 0.44 -0.75 4.62 4.42 1x1mA18 TRP 13 HB2 0.02 0.01 0.13 -0.04 3.23 3.36 1x1mA18 TRP 13 HB3 0.01 -0.01 0.13 -0.04 3.23 3.31 1x1mA18 TRP 13 HD1 -0.05 -0.02 -0.61 -0.04 7.22 6.50 1x1mA18 TRP 13 HE1 -0.09 -0.02 -0.21 -0.04 10.20 9.83 1x1mA18 TRP 13 HE3 0.03 0.07 0.04 -0.04 7.59 7.69 1x1mA18 TRP 13 HZ2 -0.04 -0.02 -0.27 -0.04 7.44 7.07 1x1mA18 TRP 13 HZ3 0.04 0.02 0.06 -0.04 7.13 7.20 1x1mA18 TRP 13 HH2 0.02 0.12 -0.11 -0.04 7.19 7.18 1x1mA18 HIS 14 H -0.26 0.17 0.25 -0.55 8.41 8.03 1x1mA18 HIS 14 HA 0.11 0.23 0.99 -0.75 4.63 5.22 1x1mA18 HIS 14 HB2 -0.01 0.02 0.00 -0.04 3.26 3.24 1x1mA18 HIS 14 HB3 -0.01 0.13 -0.14 -0.04 3.20 3.14 1x1mA18 HIS 14 HD2 -0.05 0.00 -0.23 -0.04 6.97 6.65 1x1mA18 HIS 14 HE1 -0.12 0.02 0.02 -0.04 7.75 7.63 1x1mA18 LEU 15 H 0.08 0.76 0.35 -0.55 8.37 9.01 1x1mA18 LEU 15 HA -0.23 0.10 0.90 -0.75 4.35 4.36 1x1mA18 LEU 15 HB2 0.18 -0.07 -0.18 -0.04 1.64 1.53 1x1mA18 LEU 15 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 1x1mA18 LEU 15 HG -0.01 0.15 0.11 -0.04 1.64 1.85 1x1mA18 LEU 15 HD13 0.04 -0.08 0.06 -0.04 0.93 0.91 1x1mA18 LEU 15 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 1x1mA18 ALA 16 H -0.06 0.50 0.25 -0.55 8.40 8.54 1x1mA18 ALA 16 HA 0.00 0.15 0.89 -0.75 4.34 4.63 1x1mA18 ALA 16 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 1x1mA18 VAL 17 H -0.03 0.41 0.30 -0.55 8.24 8.37 1x1mA18 VAL 17 HA -0.07 0.19 1.03 -0.75 4.13 4.53 1x1mA18 VAL 17 HB -0.02 0.13 0.15 -0.04 2.12 2.34 1x1mA18 VAL 17 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.76 1x1mA18 VAL 17 HG23 -0.02 -0.04 -0.27 -0.04 0.95 0.57 1x1mA18 LYS 18 H -0.16 0.55 0.22 -0.55 8.42 8.47 1x1mA18 LYS 18 HA -0.04 0.22 0.90 -0.75 4.32 4.65 1x1mA18 LYS 18 HB2 -0.73 -0.06 -0.14 -0.04 1.87 0.90 1x1mA18 LYS 18 HB3 0.01 0.10 -0.17 -0.04 1.79 1.69 1x1mA18 LYS 18 HG2 -0.12 -0.09 -0.47 -0.04 1.46 0.75 1x1mA18 LYS 18 HG3 -0.10 -0.01 -0.16 -0.04 1.46 1.15 1x1mA18 LYS 18 HD2 -0.01 0.07 -0.00 -0.04 1.69 1.71 1x1mA18 LYS 18 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1x1mA18 LYS 18 HE2 0.09 -0.08 -0.08 -0.04 2.99 2.88 1x1mA18 LYS 18 HE3 0.07 0.05 -0.10 -0.04 2.99 2.98 1x1mA18 LEU 19 H 0.03 0.32 0.07 -0.55 8.37 8.24 1x1mA18 LEU 19 HA 0.06 0.01 0.72 -0.75 4.35 4.38 1x1mA18 LEU 19 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 1x1mA18 LEU 19 HB3 0.03 0.10 0.18 -0.04 1.64 1.91 1x1mA18 LEU 19 HG 0.03 -0.15 0.02 -0.04 1.64 1.50 1x1mA18 LEU 19 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1x1mA18 LEU 19 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1x1mA18 ALA 20 H 0.10 0.29 0.33 -0.55 8.40 8.57 1x1mA18 ALA 20 HA 0.04 0.09 0.30 -0.75 4.34 4.01 1x1mA18 ALA 20 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 1x1mA18 ASP 21 H 0.03 0.04 -0.15 -0.55 8.40 7.77 1x1mA18 ASP 21 HA -0.01 0.09 0.43 -0.75 4.63 4.39 1x1mA18 ASP 21 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1x1mA18 ASP 21 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.65 1x1mA18 GLN 22 H 0.02 0.04 -0.46 -0.55 8.47 7.52 1x1mA18 GLN 22 HA -0.01 0.24 0.95 -0.75 4.36 4.79 1x1mA18 GLN 22 HB2 0.01 -0.00 0.19 -0.04 2.15 2.30 1x1mA18 GLN 22 HB3 -0.00 -0.13 0.13 -0.04 2.02 1.97 1x1mA18 GLN 22 HG2 -0.03 0.15 -0.20 -0.04 2.40 2.29 1x1mA18 GLN 22 HG3 -0.01 -0.06 -0.15 -0.04 2.39 2.13 1x1mA18 GLN 22 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1x1mA18 GLN 22 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.66 1x1mA18 PRO 23 HA 0.04 0.12 0.36 -0.51 4.44 4.45 1x1mA18 PRO 23 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 1x1mA18 PRO 23 HB3 -0.02 0.03 0.07 -0.04 2.02 2.07 1x1mA18 PRO 23 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1x1mA18 PRO 23 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 1x1mA18 PRO 23 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1x1mA18 PRO 23 HD3 -0.02 0.32 -0.18 -0.04 3.65 3.73 1x1mA18 LEU 24 H 0.00 -0.07 -0.53 -0.55 8.37 7.23 1x1mA18 LEU 24 HA 0.00 0.18 0.76 -0.75 4.35 4.55 1x1mA18 LEU 24 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.55 1x1mA18 LEU 24 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1x1mA18 LEU 24 HG -0.01 -0.06 -0.08 -0.04 1.64 1.45 1x1mA18 LEU 24 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1x1mA18 LEU 24 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1x1mA18 ALA 25 H 0.00 -0.09 -0.12 -0.55 8.40 7.64 1x1mA18 ALA 25 HA 0.00 -0.00 0.33 -0.75 4.34 3.91 1x1mA18 ALA 25 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1x1mA18 PRO 26 HA 0.00 0.07 0.49 -0.51 4.44 4.49 1x1mA18 PRO 26 HB2 -0.00 0.11 -0.00 -0.04 2.28 2.35 1x1mA18 PRO 26 HB3 -0.00 0.00 0.13 -0.04 2.02 2.12 1x1mA18 PRO 26 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1x1mA18 PRO 26 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 1x1mA18 PRO 26 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1x1mA18 PRO 26 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 1x1mA18 LYS 27 H -0.00 0.07 0.18 -0.55 8.42 8.12 1x1mA18 LYS 27 HA -0.01 0.18 0.63 -0.75 4.32 4.36 1x1mA18 LYS 27 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 1x1mA18 LYS 27 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 1x1mA18 LYS 27 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.18 1x1mA18 LYS 27 HG3 -0.03 0.10 -0.02 -0.04 1.46 1.48 1x1mA18 LYS 27 HD2 -0.03 -0.05 -0.09 -0.04 1.69 1.48 1x1mA18 LYS 27 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1x1mA18 LYS 27 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.87 1x1mA18 LYS 27 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 1x1mA18 SER 28 H -0.02 0.66 0.37 -0.55 8.46 8.93 1x1mA18 SER 28 HA -0.00 0.16 0.98 -0.75 4.49 4.87 1x1mA18 SER 28 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.95 1x1mA18 SER 28 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 1x1mA18 ILE 29 H 0.01 0.19 0.14 -0.55 8.25 8.04 1x1mA18 ILE 29 HA 0.03 0.21 0.95 -0.75 4.18 4.62 1x1mA18 ILE 29 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 1x1mA18 ILE 29 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.38 1x1mA18 ILE 29 HG13 0.03 0.01 -0.05 -0.04 1.21 1.16 1x1mA18 ILE 29 HG23 0.11 0.04 -0.09 -0.04 0.93 0.95 1x1mA18 ILE 29 HD13 0.05 0.03 -0.16 -0.04 0.88 0.76 1x1mA18 LEU 30 H 0.03 0.73 0.33 -0.55 8.37 8.92 1x1mA18 LEU 30 HA 0.01 0.20 0.87 -0.75 4.35 4.68 1x1mA18 LEU 30 HB2 -0.01 0.03 -0.15 -0.04 1.64 1.47 1x1mA18 LEU 30 HB3 0.00 -0.08 -0.08 -0.04 1.64 1.44 1x1mA18 LEU 30 HG -0.05 -0.02 -0.14 -0.04 1.64 1.39 1x1mA18 LEU 30 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.71 1x1mA18 LEU 30 HD23 -0.11 -0.03 -0.18 -0.04 0.89 0.52 1x1mA18 GLN 31 H 0.02 0.22 0.06 -0.55 8.47 8.23 1x1mA18 GLN 31 HA 0.14 0.17 0.95 -0.75 4.36 4.87 1x1mA18 GLN 31 HB2 0.05 -0.04 0.08 -0.04 2.15 2.19 1x1mA18 GLN 31 HB3 0.09 0.09 -0.05 -0.04 2.02 2.11 1x1mA18 GLN 31 HG2 0.13 0.09 -0.15 -0.04 2.40 2.43 1x1mA18 GLN 31 HG3 0.08 -0.11 -0.63 -0.04 2.39 1.69 1x1mA18 GLN 31 HE21 0.03 0.02 -0.12 -0.04 6.97 6.85 1x1mA18 GLN 31 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1x1mA18 LEU 32 H 0.08 0.13 0.03 -0.55 8.37 8.07 1x1mA18 LEU 32 HA 0.01 0.04 0.38 -0.75 4.35 4.02 1x1mA18 LEU 32 HB2 -0.22 0.08 0.01 -0.04 1.64 1.47 1x1mA18 LEU 32 HB3 -0.27 -0.09 0.03 -0.04 1.64 1.26 1x1mA18 LEU 32 HG -0.03 0.06 0.06 -0.04 1.64 1.69 1x1mA18 LEU 32 HD13 -0.07 0.05 -0.15 -0.04 0.93 0.71 1x1mA18 LEU 32 HD23 -1.02 -0.04 -0.05 -0.04 0.89 -0.26 1x1mA18 PRO 33 HA 0.08 0.10 0.39 -0.51 4.44 4.50 1x1mA18 PRO 33 HB2 0.09 0.03 0.10 -0.04 2.28 2.46 1x1mA18 PRO 33 HB3 0.12 0.04 0.13 -0.04 2.02 2.26 1x1mA18 PRO 33 HG2 0.20 0.08 -0.05 -0.04 2.03 2.21 1x1mA18 PRO 33 HG3 0.34 0.03 0.05 -0.04 2.03 2.41 1x1mA18 PRO 33 HD2 0.41 0.00 0.14 -0.04 3.68 4.19 1x1mA18 PRO 33 HD3 0.25 0.15 0.17 -0.04 3.65 4.18 1x1mA18 GLU 34 H 0.06 0.08 0.11 -0.55 8.60 8.31 1x1mA18 GLU 34 HA 0.04 -0.06 0.34 -0.75 4.29 3.86 1x1mA18 GLU 34 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 1x1mA18 GLU 34 HB3 0.02 -0.02 0.14 -0.04 1.99 2.10 1x1mA18 GLU 34 HG2 0.03 -0.09 0.07 -0.04 2.34 2.30 1x1mA18 GLU 34 HG3 0.00 0.07 -0.04 -0.04 2.34 2.34 1x1mA18 THR 35 H 0.04 -0.02 0.13 -0.55 8.28 7.88 1x1mA18 THR 35 HA 0.14 0.03 0.36 -0.75 4.39 4.17 1x1mA18 THR 35 HB -0.03 0.01 -0.18 -0.04 4.32 4.08 1x1mA18 THR 35 HG23 0.02 -0.05 0.05 -0.04 1.22 1.20 1x1mA18 GLU 36 H -0.12 0.04 0.15 -0.55 8.60 8.12 1x1mA18 GLU 36 HA -0.14 0.18 0.63 -0.75 4.29 4.21 1x1mA18 GLU 36 HB2 -0.23 0.04 -0.01 -0.04 2.09 1.86 1x1mA18 GLU 36 HB3 -0.44 0.01 0.05 -0.04 1.99 1.57 1x1mA18 GLU 36 HG2 -0.72 -0.08 0.08 -0.04 2.34 1.58 1x1mA18 GLU 36 HG3 -0.21 0.03 0.14 -0.04 2.34 2.25 1x1mA18 LEU 37 H -0.07 0.07 0.00 -0.55 8.37 7.82 1x1mA18 LEU 37 HA 0.04 0.13 0.85 -0.75 4.35 4.61 1x1mA18 LEU 37 HB2 0.04 0.08 0.13 -0.04 1.64 1.86 1x1mA18 LEU 37 HB3 0.28 -0.02 0.07 -0.04 1.64 1.92 1x1mA18 LEU 37 HG 0.04 -0.01 -0.01 -0.04 1.64 1.62 1x1mA18 LEU 37 HD13 0.06 0.03 0.08 -0.04 0.93 1.05 1x1mA18 LEU 37 HD23 -0.05 0.05 -0.21 -0.04 0.89 0.63 1x1mA18 GLY 38 H -0.05 0.17 -0.06 -0.55 8.43 7.94 1x1mA18 GLY 38 HA2 -0.23 0.05 0.28 -0.51 4.01 3.60 1x1mA18 GLY 38 HA3 -0.90 -0.02 0.34 -0.51 4.01 2.92 1x1mA18 GLU 39 H -0.66 0.03 0.21 -0.55 8.60 7.63 1x1mA18 GLU 39 HA -0.08 0.20 0.87 -0.75 4.29 4.52 1x1mA18 GLU 39 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1x1mA18 GLU 39 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.89 1x1mA18 GLU 39 HG2 -0.16 -0.13 0.16 -0.04 2.34 2.17 1x1mA18 GLU 39 HG3 -0.01 0.08 -0.12 -0.04 2.34 2.24 1x1mA18 TYR 40 H -0.63 -0.05 0.15 -0.55 8.29 7.21 1x1mA18 TYR 40 HA 0.06 0.04 0.35 -0.75 4.56 4.26 1x1mA18 TYR 40 HB2 0.04 0.05 -0.04 -0.04 3.06 3.08 1x1mA18 TYR 40 HB3 0.04 -0.00 0.13 -0.04 2.98 3.10 1x1mA18 TYR 40 HD2 0.03 0.07 -0.02 -0.04 7.15 7.19 1x1mA18 TYR 40 HE2 0.01 0.08 -0.11 -0.04 6.85 6.80 1x1mA18 SER 41 H 0.18 0.18 -0.72 -0.55 8.46 7.54 1x1mA18 SER 41 HA 0.25 0.04 0.43 -0.75 4.49 4.45 1x1mA18 SER 41 HB2 0.16 -0.14 -0.03 -0.04 3.95 3.89 1x1mA18 SER 41 HB3 0.19 0.23 0.10 -0.04 3.93 4.40 1x1mA18 LEU 42 H 0.11 0.08 0.12 -0.55 8.37 8.14 1x1mA18 LEU 42 HA -0.02 0.22 0.73 -0.75 4.35 4.52 1x1mA18 LEU 42 HB2 -0.23 -0.20 0.18 -0.04 1.64 1.35 1x1mA18 LEU 42 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 1x1mA18 LEU 42 HG -0.67 0.04 0.09 -0.04 1.64 1.06 1x1mA18 LEU 42 HD13 -1.93 0.00 0.00 -0.04 0.93 -1.03 1x1mA18 LEU 42 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 1x1mA18 GLY 43 H 0.01 0.05 0.12 -0.55 8.43 8.07 1x1mA18 GLY 43 HA2 0.03 -0.28 0.42 -0.51 4.01 3.67 1x1mA18 GLY 43 HA3 0.03 0.17 0.31 -0.51 4.01 4.02 1x1mA18 GLY 44 H -0.01 -0.18 0.02 -0.55 8.43 7.70 1x1mA18 GLY 44 HA2 -0.05 0.08 0.33 -0.51 4.01 3.86 1x1mA18 GLY 44 HA3 -0.14 0.24 0.39 -0.51 4.01 3.99 1x1mA18 TYR 45 H -0.04 -0.03 0.04 -0.55 8.29 7.70 1x1mA18 TYR 45 HA -0.13 0.13 0.44 -0.75 4.56 4.25 1x1mA18 TYR 45 HB2 -0.18 -0.16 0.15 -0.04 3.06 2.83 1x1mA18 TYR 45 HB3 -0.03 0.07 -0.07 -0.04 2.98 2.92 1x1mA18 TYR 45 HD2 -0.31 -0.06 0.02 -0.04 7.15 6.76 1x1mA18 TYR 45 HE2 -0.44 0.01 -0.01 -0.04 6.85 6.37 1x1mA18 SER 46 H 0.05 0.17 0.23 -0.55 8.46 8.37 1x1mA18 SER 46 HA 0.04 0.29 0.65 -0.75 4.49 4.72 1x1mA18 SER 46 HB2 0.04 -0.05 -0.03 -0.04 3.95 3.87 1x1mA18 SER 46 HB3 0.00 0.16 0.05 -0.04 3.93 4.10 1x1mA18 ILE 47 H 0.05 0.54 0.15 -0.55 8.25 8.44 1x1mA18 ILE 47 HA 0.06 -0.01 0.26 -0.75 4.18 3.74 1x1mA18 ILE 47 HB 0.05 0.06 0.13 -0.04 1.89 2.08 1x1mA18 ILE 47 HG12 0.09 0.07 -0.11 -0.04 1.49 1.50 1x1mA18 ILE 47 HG13 0.16 0.05 -0.08 -0.04 1.21 1.29 1x1mA18 ILE 47 HG23 0.02 0.01 -0.21 -0.04 0.93 0.72 1x1mA18 ILE 47 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.74 1x1mA18 SER 48 H 0.05 0.13 -0.26 -0.55 8.46 7.84 1x1mA18 SER 48 HA 0.04 0.07 0.28 -0.75 4.49 4.13 1x1mA18 SER 48 HB2 0.04 0.07 0.13 -0.04 3.95 4.16 1x1mA18 SER 48 HB3 0.08 0.02 -0.05 -0.04 3.93 3.93 1x1mA18 PHE 49 H 0.21 0.34 -0.43 -0.55 8.34 7.90 1x1mA18 PHE 49 HA 0.02 0.05 0.34 -0.75 4.62 4.27 1x1mA18 PHE 49 HB2 0.08 -0.04 0.13 -0.04 3.15 3.27 1x1mA18 PHE 49 HB3 0.05 0.02 0.11 -0.04 3.06 3.20 1x1mA18 PHE 49 HD2 -0.04 -0.02 -0.01 -0.04 7.28 7.17 1x1mA18 PHE 49 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.22 1x1mA18 PHE 49 HZ 0.03 0.04 0.01 -0.04 7.32 7.36 1x1mA18 LEU 50 H 0.05 0.26 -0.08 -0.55 8.37 8.06 1x1mA18 LEU 50 HA -0.35 -0.01 0.35 -0.75 4.35 3.59 1x1mA18 LEU 50 HB2 -0.03 0.16 0.13 -0.04 1.64 1.85 1x1mA18 LEU 50 HB3 -0.07 0.01 -0.09 -0.04 1.64 1.44 1x1mA18 LEU 50 HG -0.08 -0.04 -0.03 -0.04 1.64 1.45 1x1mA18 LEU 50 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 1x1mA18 LEU 50 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.65 1x1mA18 LYS 51 H -0.03 0.47 -0.21 -0.55 8.42 8.10 1x1mA18 LYS 51 HA -0.03 -0.05 0.22 -0.75 4.32 3.71 1x1mA18 LYS 51 HB2 0.00 0.14 0.06 -0.04 1.87 2.03 1x1mA18 LYS 51 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.80 1x1mA18 LYS 51 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 1x1mA18 LYS 51 HG3 -0.00 -0.09 -0.06 -0.04 1.46 1.27 1x1mA18 LYS 51 HD2 0.02 -0.06 -0.26 -0.04 1.69 1.34 1x1mA18 LYS 51 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1x1mA18 LYS 51 HE2 0.01 -0.17 0.06 -0.04 2.99 2.85 1x1mA18 LYS 51 HE3 0.02 0.12 0.00 -0.04 2.99 3.09 1x1mA18 GLN 52 H -0.10 0.42 -0.95 -0.55 8.47 7.29 1x1mA18 GLN 52 HA -0.04 0.05 0.68 -0.75 4.36 4.30 1x1mA18 GLN 52 HB2 -0.10 0.14 0.21 -0.04 2.15 2.36 1x1mA18 GLN 52 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 1x1mA18 GLN 52 HG2 0.01 -0.07 -0.10 -0.04 2.40 2.20 1x1mA18 GLN 52 HG3 0.04 0.26 0.04 -0.04 2.39 2.69 1x1mA18 GLN 52 HE21 0.05 0.00 -0.09 -0.04 6.97 6.89 1x1mA18 GLN 52 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 1x1mA18 LEU 53 H -0.31 0.40 0.19 -0.55 8.37 8.10 1x1mA18 LEU 53 HA -0.14 0.06 0.37 -0.75 4.35 3.88 1x1mA18 LEU 53 HB2 -0.34 -0.02 0.12 -0.04 1.64 1.36 1x1mA18 LEU 53 HB3 -0.20 -0.00 -0.04 -0.04 1.64 1.36 1x1mA18 LEU 53 HG -0.34 0.02 0.01 -0.04 1.64 1.29 1x1mA18 LEU 53 HD13 -1.75 0.01 -0.12 -0.04 0.93 -0.97 1x1mA18 LEU 53 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.54 1x1mA18 ILE 54 H -0.12 0.74 -0.19 -0.55 8.25 8.13 1x1mA18 ILE 54 HA -0.05 0.05 0.35 -0.75 4.18 3.78 1x1mA18 ILE 54 HB -0.04 0.05 -0.09 -0.04 1.89 1.76 1x1mA18 ILE 54 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.31 1x1mA18 ILE 54 HG13 -0.08 -0.05 -0.10 -0.04 1.21 0.94 1x1mA18 ILE 54 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.64 1x1mA18 ILE 54 HD13 -0.04 -0.02 -0.30 -0.04 0.88 0.48 1x1mA18 ALA 55 H -0.04 0.33 -0.31 -0.55 8.40 7.84 1x1mA18 ALA 55 HA -0.01 -0.03 0.14 -0.75 4.34 3.70 1x1mA18 ALA 55 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 1x1mA18 GLY 56 H -0.04 0.33 -0.72 -0.55 8.43 7.45 1x1mA18 GLY 56 HA2 -0.01 0.09 0.49 -0.51 4.01 4.07 1x1mA18 GLY 56 HA3 -0.02 0.02 0.24 -0.51 4.01 3.74 1x1mA18 LYS 57 H -0.03 0.37 -0.20 -0.55 8.42 8.01 1x1mA18 LYS 57 HA -0.01 0.12 0.69 -0.75 4.32 4.36 1x1mA18 LYS 57 HB2 -0.03 0.05 0.18 -0.04 1.87 2.04 1x1mA18 LYS 57 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.65 1x1mA18 LYS 57 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1x1mA18 LYS 57 HG3 -0.03 -0.07 -0.04 -0.04 1.46 1.28 1x1mA18 LYS 57 HD2 -0.01 0.01 0.08 -0.04 1.69 1.74 1x1mA18 LYS 57 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1x1mA18 LYS 57 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1x1mA18 LYS 57 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1x1mA18 LEU 58 H -0.01 0.74 0.01 -0.55 8.37 8.56 1x1mA18 LEU 58 HA 0.00 0.16 0.69 -0.75 4.35 4.45 1x1mA18 LEU 58 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 1x1mA18 LEU 58 HB3 0.01 -0.10 0.14 -0.04 1.64 1.65 1x1mA18 LEU 58 HG -0.01 0.14 -0.05 -0.04 1.64 1.68 1x1mA18 LEU 58 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 1x1mA18 LEU 58 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.66 1x1mA18 GLN 59 H 0.00 0.21 -0.93 -0.55 8.47 7.20 1x1mA18 GLN 59 HA 0.01 0.41 0.32 -0.75 4.36 4.34 1x1mA18 GLN 59 HB2 0.00 -0.02 -0.05 -0.04 2.15 2.05 1x1mA18 GLN 59 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.94 1x1mA18 GLN 59 HG2 0.00 0.02 0.07 -0.04 2.40 2.45 1x1mA18 GLN 59 HG3 -0.00 0.03 0.15 -0.04 2.39 2.54 1x1mA18 GLN 59 HE21 0.00 -0.08 0.03 -0.04 6.97 6.89 1x1mA18 GLN 59 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1x1mA18 GLU 60 H 0.01 -0.01 -0.92 -0.55 8.60 7.14 1x1mA18 GLU 60 HA 0.02 0.07 0.34 -0.75 4.29 3.96 1x1mA18 GLU 60 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1x1mA18 GLU 60 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 1x1mA18 GLU 60 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1x1mA18 GLU 60 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.17 1x1mA18 SER 61 H 0.02 0.47 -0.11 -0.55 8.46 8.30 1x1mA18 SER 61 HA 0.05 0.19 0.89 -0.75 4.49 4.86 1x1mA18 SER 61 HB2 0.02 -0.03 0.08 -0.04 3.95 3.99 1x1mA18 SER 61 HB3 0.04 -0.07 -0.05 -0.04 3.93 3.81 1x1mA18 VAL 62 H 0.03 0.47 0.11 -0.55 8.24 8.30 1x1mA18 VAL 62 HA 0.05 0.04 0.50 -0.75 4.13 3.96 1x1mA18 VAL 62 HB 0.01 0.07 -0.14 -0.04 2.12 2.02 1x1mA18 VAL 62 HG13 0.02 -0.05 -0.32 -0.04 0.97 0.58 1x1mA18 VAL 62 HG23 0.02 -0.05 -0.11 -0.04 0.95 0.78 1x1mA18 PRO 63 HA 0.02 0.16 0.39 -0.51 4.44 4.50 1x1mA18 PRO 63 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.21 1x1mA18 PRO 63 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1x1mA18 PRO 63 HG2 0.02 -0.11 0.14 -0.04 2.03 2.04 1x1mA18 PRO 63 HG3 0.03 0.02 0.11 -0.04 2.03 2.16 1x1mA18 PRO 63 HD2 0.05 0.01 0.20 -0.04 3.68 3.90 1x1mA18 PRO 63 HD3 0.08 0.36 0.31 -0.04 3.65 4.36 1x1mA18 ASP 64 H 0.01 0.18 0.01 -0.55 8.40 8.06 1x1mA18 ASP 64 HA 0.00 0.29 0.60 -0.75 4.63 4.77 1x1mA18 ASP 64 HB2 -0.00 -0.04 -0.06 -0.04 2.71 2.57 1x1mA18 ASP 64 HB3 -0.00 -0.22 0.03 -0.04 2.70 2.47 1x1mA18 PRO 65 HA 0.00 0.12 0.41 -0.51 4.44 4.46 1x1mA18 PRO 65 HB2 -0.00 -0.01 -0.13 -0.04 2.28 2.10 1x1mA18 PRO 65 HB3 -0.01 0.22 0.18 -0.04 2.02 2.37 1x1mA18 PRO 65 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1x1mA18 PRO 65 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1x1mA18 PRO 65 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1x1mA18 PRO 65 HD3 -0.00 0.24 0.10 -0.04 3.65 3.95 1x1mA18 GLU 66 H 0.00 0.08 -0.26 -0.55 8.60 7.88 1x1mA18 GLU 66 HA 0.01 0.19 0.64 -0.75 4.29 4.37 1x1mA18 GLU 66 HB2 -0.00 -0.00 -0.00 -0.04 2.09 2.04 1x1mA18 GLU 66 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1x1mA18 GLU 66 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 1x1mA18 GLU 66 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 1x1mA18 LEU 67 H 0.00 0.05 -0.32 -0.55 8.37 7.56 1x1mA18 LEU 67 HA 0.00 0.17 0.64 -0.75 4.35 4.41 1x1mA18 LEU 67 HB2 0.00 0.00 0.10 -0.04 1.64 1.71 1x1mA18 LEU 67 HB3 -0.01 0.01 0.18 -0.04 1.64 1.78 1x1mA18 LEU 67 HG -0.01 -0.11 -0.04 -0.04 1.64 1.44 1x1mA18 LEU 67 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.86 1x1mA18 LEU 67 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 1x1mA18 ILE 68 H 0.01 0.26 -0.84 -0.55 8.25 7.13 1x1mA18 ILE 68 HA 0.03 -0.03 0.77 -0.75 4.18 4.19 1x1mA18 ILE 68 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 1x1mA18 ILE 68 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 1x1mA18 ILE 68 HG13 0.01 -0.09 -0.09 -0.04 1.21 1.00 1x1mA18 ILE 68 HG23 0.03 0.06 -0.15 -0.04 0.93 0.84 1x1mA18 ILE 68 HD13 0.01 0.05 -0.16 -0.04 0.88 0.74 1x1mA18 ASP 69 H 0.03 0.41 0.18 -0.55 8.40 8.47 1x1mA18 ASP 69 HA 0.02 0.19 0.89 -0.75 4.63 4.98 1x1mA18 ASP 69 HB2 0.02 0.24 0.01 -0.04 2.71 2.94 1x1mA18 ASP 69 HB3 0.02 -0.07 -0.02 -0.04 2.70 2.59 1x1mA18 LEU 70 H 0.02 0.22 0.17 -0.55 8.37 8.23 1x1mA18 LEU 70 HA 0.03 0.19 1.02 -0.75 4.35 4.84 1x1mA18 LEU 70 HB2 0.01 0.01 -0.05 -0.04 1.64 1.56 1x1mA18 LEU 70 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 1x1mA18 LEU 70 HG 0.03 0.00 -0.24 -0.04 1.64 1.39 1x1mA18 LEU 70 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 1x1mA18 LEU 70 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1x1mA18 ILE 71 H 0.06 0.79 0.34 -0.55 8.25 8.89 1x1mA18 ILE 71 HA 0.03 0.13 0.86 -0.75 4.18 4.45 1x1mA18 ILE 71 HB 0.08 0.04 0.04 -0.04 1.89 2.01 1x1mA18 ILE 71 HG12 0.04 -0.03 -0.28 -0.04 1.49 1.18 1x1mA18 ILE 71 HG13 0.02 0.03 -0.20 -0.04 1.21 1.03 1x1mA18 ILE 71 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 1x1mA18 ILE 71 HD13 0.02 0.04 -0.29 -0.04 0.88 0.61 1x1mA18 TYR 72 H 0.06 0.88 0.25 -0.55 8.29 8.92 1x1mA18 TYR 72 HA 0.00 0.12 0.93 -0.75 4.56 4.86 1x1mA18 TYR 72 HB2 -0.04 0.01 -0.10 -0.04 3.06 2.88 1x1mA18 TYR 72 HB3 -0.14 0.06 0.02 -0.04 2.98 2.88 1x1mA18 TYR 72 HD2 -0.09 0.04 -0.14 -0.04 7.15 6.92 1x1mA18 TYR 72 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 1x1mA18 CYS 73 H -0.66 0.22 0.18 -0.55 8.50 7.70 1x1mA18 CYS 73 HA -0.38 0.06 0.35 -0.75 4.58 3.85 1x1mA18 CYS 73 HB2 -0.91 -0.06 -0.13 -0.04 2.97 1.83 1x1mA18 CYS 73 HB3 -0.16 0.16 0.07 -0.04 2.97 3.00 1x1mA18 GLY 74 H -0.10 -0.04 -0.52 -0.55 8.43 7.22 1x1mA18 GLY 74 HA2 -0.04 -0.02 0.18 -0.51 4.01 3.62 1x1mA18 GLY 74 HA3 -0.05 0.13 0.49 -0.51 4.01 4.07 1x1mA18 ARG 75 H -0.03 0.26 -0.24 -0.55 8.46 7.90 1x1mA18 ARG 75 HA 0.00 0.07 0.65 -0.75 4.34 4.31 1x1mA18 ARG 75 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1x1mA18 ARG 75 HB3 0.01 0.11 -0.23 -0.04 1.80 1.65 1x1mA18 ARG 75 HG2 -0.02 0.12 -0.07 -0.04 1.67 1.66 1x1mA18 ARG 75 HG3 -0.07 -0.10 -0.10 -0.04 1.67 1.36 1x1mA18 ARG 75 HD2 0.02 -0.07 -0.06 -0.04 3.22 3.06 1x1mA18 ARG 75 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.20 1x1mA18 LYS 76 H 0.01 0.15 0.13 -0.55 8.42 8.15 1x1mA18 LYS 76 HA 0.01 0.19 0.70 -0.75 4.32 4.46 1x1mA18 LYS 76 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1x1mA18 LYS 76 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1x1mA18 LYS 76 HG2 0.02 0.14 0.01 -0.04 1.46 1.59 1x1mA18 LYS 76 HG3 0.02 -0.00 -0.04 -0.04 1.46 1.39 1x1mA18 LYS 76 HD2 0.02 0.04 -0.63 -0.04 1.69 1.07 1x1mA18 LYS 76 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 1x1mA18 LYS 76 HE2 0.02 -0.06 -0.15 -0.04 2.99 2.77 1x1mA18 LYS 76 HE3 0.02 0.03 -0.08 -0.04 2.99 2.92 1x1mA18 LEU 77 H -0.01 0.58 0.35 -0.55 8.37 8.73 1x1mA18 LEU 77 HA -0.10 0.09 0.77 -0.75 4.35 4.36 1x1mA18 LEU 77 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 1x1mA18 LEU 77 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 1x1mA18 LEU 77 HG -0.05 0.04 0.01 -0.04 1.64 1.60 1x1mA18 LEU 77 HD13 -0.13 -0.02 -0.12 -0.04 0.93 0.62 1x1mA18 LEU 77 HD23 -0.61 0.05 -0.06 -0.04 0.89 0.23 1x1mA18 LYS 78 H 0.16 0.16 0.19 -0.55 8.42 8.37 1x1mA18 LYS 78 HA 0.03 0.16 0.43 -0.75 4.32 4.19 1x1mA18 LYS 78 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 1x1mA18 LYS 78 HB3 -0.01 -0.09 0.09 -0.04 1.79 1.73 1x1mA18 LYS 78 HG2 0.04 0.08 0.01 -0.04 1.46 1.55 1x1mA18 LYS 78 HG3 0.02 0.05 0.05 -0.04 1.46 1.55 1x1mA18 LYS 78 HD2 0.01 0.07 0.02 -0.04 1.69 1.74 1x1mA18 LYS 78 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.63 1x1mA18 LYS 78 HE2 0.01 -0.16 0.11 -0.04 2.99 2.91 1x1mA18 LYS 78 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1x1mA18 ASP 79 H 0.01 0.24 0.14 -0.55 8.40 8.24 1x1mA18 ASP 79 HA 0.02 0.00 0.67 -0.75 4.63 4.56 1x1mA18 ASP 79 HB2 0.02 -0.01 0.24 -0.04 2.71 2.92 1x1mA18 ASP 79 HB3 0.02 0.08 0.10 -0.04 2.70 2.86 1x1mA18 ASP 80 H -0.05 -0.05 -0.66 -0.55 8.40 7.09 1x1mA18 ASP 80 HA -0.05 0.25 0.93 -0.75 4.63 5.01 1x1mA18 ASP 80 HB2 -0.09 -0.07 0.00 -0.04 2.71 2.52 1x1mA18 ASP 80 HB3 -0.09 0.05 -0.01 -0.04 2.70 2.61 1x1mA18 GLN 81 H -0.16 -0.08 -0.01 -0.55 8.47 7.67 1x1mA18 GLN 81 HA -0.50 0.20 0.61 -0.75 4.36 3.92 1x1mA18 GLN 81 HB2 -0.29 0.01 0.09 -0.04 2.15 1.91 1x1mA18 GLN 81 HB3 -0.93 -0.02 0.14 -0.04 2.02 1.16 1x1mA18 GLN 81 HG2 -1.41 0.07 0.02 -0.04 2.40 1.04 1x1mA18 GLN 81 HG3 -3.47 0.06 0.02 -0.04 2.39 -1.04 1x1mA18 GLN 81 HE21 -0.63 0.09 -0.13 -0.04 6.97 6.26 1x1mA18 GLN 81 HE22 -0.23 0.01 -0.13 -0.04 7.69 7.30 1x1mA18 THR 82 H -0.05 0.13 0.17 -0.55 8.28 7.99 1x1mA18 THR 82 HA 0.05 0.37 0.91 -0.75 4.39 4.97 1x1mA18 THR 82 HB 0.05 -0.32 -0.00 -0.04 4.32 4.01 1x1mA18 THR 82 HG23 0.01 0.08 -0.54 -0.04 1.22 0.73 1x1mA18 LEU 83 H 0.07 0.36 0.17 -0.55 8.37 8.43 1x1mA18 LEU 83 HA 0.11 0.13 0.40 -0.75 4.35 4.24 1x1mA18 LEU 83 HB2 0.01 -0.22 0.23 -0.04 1.64 1.61 1x1mA18 LEU 83 HB3 0.10 0.14 0.01 -0.04 1.64 1.85 1x1mA18 LEU 83 HG -0.22 -0.00 0.02 -0.04 1.64 1.40 1x1mA18 LEU 83 HD13 0.14 0.02 -0.06 -0.04 0.93 0.99 1x1mA18 LEU 83 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 1x1mA18 ASP 84 H 0.08 -0.03 -0.00 -0.55 8.40 7.91 1x1mA18 ASP 84 HA 0.11 0.18 0.45 -0.75 4.63 4.62 1x1mA18 ASP 84 HB2 0.07 -0.10 0.16 -0.04 2.71 2.80 1x1mA18 ASP 84 HB3 0.06 -0.01 0.03 -0.04 2.70 2.73 1x1mA18 PHE 85 H 0.17 -0.10 -0.48 -0.55 8.34 7.38 1x1mA18 PHE 85 HA -0.07 0.10 0.33 -0.75 4.62 4.23 1x1mA18 PHE 85 HB2 -0.10 -0.08 0.15 -0.04 3.15 3.07 1x1mA18 PHE 85 HB3 -0.23 0.18 0.20 -0.04 3.06 3.17 1x1mA18 PHE 85 HD2 -0.46 0.05 -0.24 -0.04 7.28 6.59 1x1mA18 PHE 85 HE2 -0.19 0.04 -0.02 -0.04 7.38 7.16 1x1mA18 PHE 85 HZ -0.10 0.03 -0.01 -0.04 7.32 7.20 1x1mA18 TYR 86 H 0.27 0.28 -0.20 -0.55 8.29 8.08 1x1mA18 TYR 86 HA 0.23 0.16 0.67 -0.75 4.56 4.87 1x1mA18 TYR 86 HB2 0.07 -0.02 0.09 -0.04 3.06 3.16 1x1mA18 TYR 86 HB3 0.16 0.02 -0.01 -0.04 2.98 3.11 1x1mA18 TYR 86 HD2 0.12 0.05 -0.02 -0.04 7.15 7.26 1x1mA18 TYR 86 HE2 0.04 -0.01 -0.00 -0.04 6.85 6.84 1x1mA18 GLY 87 H 0.19 0.19 -0.11 -0.55 8.43 8.15 1x1mA18 GLY 87 HA2 0.13 -0.01 0.34 -0.51 4.01 3.96 1x1mA18 GLY 87 HA3 0.14 0.13 0.63 -0.51 4.01 4.39 1x1mA18 ILE 88 H 0.15 0.24 0.08 -0.55 8.25 8.17 1x1mA18 ILE 88 HA 0.14 0.09 0.39 -0.75 4.18 4.04 1x1mA18 ILE 88 HB 0.08 -0.11 0.06 -0.04 1.89 1.88 1x1mA18 ILE 88 HG12 -1.48 0.01 -0.02 -0.04 1.49 -0.04 1x1mA18 ILE 88 HG13 -0.23 0.03 -0.07 -0.04 1.21 0.90 1x1mA18 ILE 88 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.81 1x1mA18 ILE 88 HD13 -0.31 -0.02 -0.04 -0.04 0.88 0.47 1x1mA18 GLN 89 H 0.09 0.10 0.20 -0.55 8.47 8.32 1x1mA18 GLN 89 HA -0.02 0.24 0.93 -0.75 4.36 4.76 1x1mA18 GLN 89 HB2 -0.02 -0.08 0.05 -0.04 2.15 2.06 1x1mA18 GLN 89 HB3 -0.11 0.08 -0.01 -0.04 2.02 1.94 1x1mA18 GLN 89 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 1x1mA18 GLN 89 HG3 0.05 0.10 -0.15 -0.04 2.39 2.35 1x1mA18 GLN 89 HE21 0.08 -0.08 -0.03 -0.04 6.97 6.89 1x1mA18 GLN 89 HE22 0.10 0.01 0.06 -0.04 7.69 7.82 1x1mA18 PRO 90 HA -1.34 0.05 0.50 -0.51 4.44 3.14 1x1mA18 PRO 90 HB2 -0.95 0.06 0.26 -0.04 2.28 1.61 1x1mA18 PRO 90 HB3 -3.08 -0.07 0.16 -0.04 2.02 -1.01 1x1mA18 PRO 90 HG2 -0.46 0.08 0.19 -0.04 2.03 1.79 1x1mA18 PRO 90 HG3 -0.63 0.04 0.13 -0.04 2.03 1.53 1x1mA18 PRO 90 HD2 -0.31 0.13 0.21 -0.04 3.68 3.67 1x1mA18 PRO 90 HD3 -0.73 0.11 0.20 -0.04 3.65 3.19 1x1mA18 GLY 91 H -0.40 0.10 0.52 -0.55 8.43 8.09 1x1mA18 GLY 91 HA2 -0.57 0.05 0.35 -0.51 4.01 3.33 1x1mA18 GLY 91 HA3 -0.28 0.12 0.65 -0.51 4.01 4.00 1x1mA18 SER 92 H -0.13 0.22 0.27 -0.55 8.46 8.27 1x1mA18 SER 92 HA -0.00 0.13 0.44 -0.75 4.49 4.31 1x1mA18 SER 92 HB2 0.26 -0.07 0.17 -0.04 3.95 4.27 1x1mA18 SER 92 HB3 0.13 0.03 0.18 -0.04 3.93 4.23 1x1mA18 THR 93 H 0.05 0.15 0.16 -0.55 8.28 8.09 1x1mA18 THR 93 HA -0.04 0.25 0.92 -0.75 4.39 4.77 1x1mA18 THR 93 HB -0.07 -0.03 0.08 -0.04 4.32 4.26 1x1mA18 THR 93 HG23 -0.18 0.01 -0.26 -0.04 1.22 0.76 1x1mA18 VAL 94 H -0.03 0.55 0.21 -0.55 8.24 8.42 1x1mA18 VAL 94 HA 0.10 0.11 1.02 -0.75 4.13 4.62 1x1mA18 VAL 94 HB 0.09 0.07 0.00 -0.04 2.12 2.24 1x1mA18 VAL 94 HG13 0.10 -0.05 -0.11 -0.04 0.97 0.87 1x1mA18 VAL 94 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1x1mA18 HIS 95 H 0.12 0.39 0.35 -0.55 8.41 8.73 1x1mA18 HIS 95 HA 0.01 0.39 0.94 -0.75 4.63 5.22 1x1mA18 HIS 95 HB2 0.00 -0.05 0.09 -0.04 3.26 3.26 1x1mA18 HIS 95 HB3 0.00 -0.00 -0.02 -0.04 3.20 3.14 1x1mA18 HIS 95 HD2 -0.00 0.01 -0.47 -0.04 6.97 6.47 1x1mA18 HIS 95 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.61 1x1mA18 VAL 96 H 0.09 0.36 0.39 -0.55 8.24 8.53 1x1mA18 VAL 96 HA 0.05 0.20 1.01 -0.75 4.13 4.64 1x1mA18 VAL 96 HB 0.04 -0.08 0.14 -0.04 2.12 2.18 1x1mA18 VAL 96 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 1x1mA18 VAL 96 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1x1mA18 LEU 97 H 0.04 0.65 0.23 -0.55 8.37 8.74 1x1mA18 LEU 97 HA 0.04 0.08 0.92 -0.75 4.35 4.63 1x1mA18 LEU 97 HB2 0.03 -0.05 -0.24 -0.04 1.64 1.34 1x1mA18 LEU 97 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1x1mA18 LEU 97 HG 0.01 -0.02 -0.09 -0.04 1.64 1.51 1x1mA18 LEU 97 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.77 1x1mA18 LEU 97 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1x1mA18 ARG 98 H 0.05 0.10 0.10 -0.55 8.46 8.16 1x1mA18 ARG 98 HA 0.05 0.06 0.60 -0.75 4.34 4.30 1x1mA18 ARG 98 HB2 0.09 -0.02 0.05 -0.04 1.90 1.97 1x1mA18 ARG 98 HB3 0.10 0.01 -0.01 -0.04 1.80 1.86 1x1mA18 ARG 98 HG2 0.07 0.06 0.04 -0.04 1.67 1.80 1x1mA18 ARG 98 HG3 0.07 -0.07 0.01 -0.04 1.67 1.64 1x1mA18 ARG 98 HD2 0.14 0.07 -0.01 -0.04 3.22 3.38 1x1mA18 ARG 98 HD3 0.21 -0.06 -0.00 -0.04 3.22 3.33 1x1mA18 LYS 99 H 0.04 0.36 0.08 -0.55 8.42 8.34 1x1mA18 LYS 99 HA 0.03 0.10 0.45 -0.75 4.32 4.15 1x1mA18 LYS 99 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1x1mA18 LYS 99 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 1x1mA18 LYS 99 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.31 1x1mA18 LYS 99 HG3 0.02 -0.07 -0.30 -0.04 1.46 1.07 1x1mA18 LYS 99 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1x1mA18 LYS 99 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1x1mA18 LYS 99 HE2 0.01 0.11 -0.08 -0.04 2.99 2.99 1x1mA18 LYS 99 HE3 0.01 0.15 0.13 -0.04 2.99 3.24 1x1mA18 SER 100 H 0.04 0.14 -0.05 -0.55 8.46 8.04 1x1mA18 SER 100 HA 0.09 0.06 0.55 -0.75 4.49 4.43 1x1mA18 SER 100 HB2 0.03 0.09 -0.08 -0.04 3.95 3.96 1x1mA18 SER 100 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.83 1x1mA18 TRP 101 H 0.25 0.09 0.04 -0.55 7.97 7.81 1x1mA18 TRP 101 HA 0.00 -0.05 0.36 -0.75 4.62 4.18 1x1mA18 TRP 101 HB2 0.00 -0.03 0.14 -0.04 3.23 3.30 1x1mA18 TRP 101 HB3 0.00 -0.02 0.11 -0.04 3.23 3.28 1x1mA18 TRP 101 HD1 0.00 -0.09 -0.02 -0.04 7.22 7.07 1x1mA18 TRP 101 HE1 0.00 -0.12 -0.00 -0.04 10.20 10.04 1x1mA18 TRP 101 HE3 0.00 0.00 0.12 -0.04 7.59 7.68 1x1mA18 TRP 101 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1x1mA18 TRP 101 HZ3 0.00 0.07 0.05 -0.04 7.13 7.21 1x1mA18 TRP 101 HH2 0.00 0.03 -0.00 -0.04 7.19 7.17 1x1mA18 SER 102 H -1.11 0.01 0.18 -0.55 8.46 7.00 1x1mA18 SER 102 HA -0.54 0.13 0.45 -0.75 4.49 3.78 1x1mA18 SER 102 HB2 -1.75 -0.01 0.10 -0.04 3.95 2.25 1x1mA18 SER 102 HB3 -0.72 -0.04 0.06 -0.04 3.93 3.20 1x1mA18 GLY 103 H -0.42 0.14 0.06 -0.55 8.43 7.66 1x1mA18 GLY 103 HA2 -0.22 0.22 0.93 -0.51 4.01 4.42 1x1mA18 GLY 103 HA3 -0.17 0.00 0.34 -0.51 4.01 3.67 1x1mA18 PRO 104 HA 0.00 0.33 0.34 -0.51 4.44 4.61 1x1mA18 PRO 104 HB2 0.17 0.02 -0.06 -0.04 2.28 2.37 1x1mA18 PRO 104 HB3 0.28 0.02 0.03 -0.04 2.02 2.31 1x1mA18 PRO 104 HG2 0.29 -0.02 0.04 -0.04 2.03 2.30 1x1mA18 PRO 104 HG3 0.77 0.05 0.00 -0.04 2.03 2.82 1x1mA18 PRO 104 HD2 0.15 0.13 0.19 -0.04 3.68 4.11 1x1mA18 PRO 104 HD3 -0.30 0.14 -0.33 -0.04 3.65 3.12 1x1mA18 SER 105 H 0.06 0.11 -0.18 -0.55 8.46 7.91 1x1mA18 SER 105 HA 0.04 0.06 0.36 -0.75 4.49 4.20 1x1mA18 SER 105 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 1x1mA18 SER 105 HB3 0.03 0.02 -0.00 -0.04 3.93 3.93 1x1mA18 SER 106 H -0.01 0.11 -0.42 -0.55 8.46 7.59 1x1mA18 SER 106 HA -0.00 0.13 0.64 -0.75 4.49 4.50 1x1mA18 SER 106 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.86 1x1mA18 SER 106 HB3 -0.03 0.06 0.14 -0.04 3.93 4.06 1x1mA18 GLY 107 H 0.00 0.40 -0.76 -0.55 8.43 7.53 1x1mA18 GLY 107 HA2 -0.00 -0.00 0.12 -0.51 4.01 3.61 1x1mA18 GLY 107 HA3 -0.02 0.16 0.55 -0.51 4.01 4.19