============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 17 0.840 4.547 6.968 -10.543 -99.200 -91.000 TYR 30 0.840 -0.161 11.247 -3.799 -99.200 -91.000 PHE 45 1.000 4.961 5.325 1.208 -99.200 -91.000 HIS 62 0.900 -9.986 6.814 -2.191 -99.200 -91.000 PHE 64 1.000 -14.277 6.628 -6.887 -99.200 -91.000 TYR 70 0.840 -8.932 7.416 -8.661 -99.200 -91.000 PHE 72 1.000 -3.636 -0.068 -3.720 -99.200 -91.000 TYR 85 0.840 8.225 -6.094 -11.194 -99.200 -91.000 PHE 86 1.000 8.168 1.801 -3.306 -99.200 -91.000 TYR 95 0.840 8.702 -5.396 -1.958 -99.200 -91.000 TYR 129 0.840 -12.751 7.451 7.260 -99.200 -91.000 TRP 136 1.040 -9.872 3.981 4.907 -99.200 -91.000 TRP6 136 1.020 -10.690 5.305 3.088 -99.200 -91.000 PHE 142 1.000 -1.531 -7.550 -1.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijaA19 MET 1 HA 0.00 -0.03 0.17 -0.75 4.52 3.91 1ijaA19 MET 1 HB2 0.00 -0.06 0.04 -0.04 2.15 2.09 1ijaA19 MET 1 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 1ijaA19 MET 1 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 1ijaA19 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 1ijaA19 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1ijaA19 GLN 2 H 0.00 0.10 0.08 -0.55 8.47 8.11 1ijaA19 GLN 2 HA 0.01 0.01 0.41 -0.75 4.36 4.04 1ijaA19 GLN 2 HB2 0.01 0.01 0.02 -0.04 2.15 2.14 1ijaA19 GLN 2 HB3 0.01 -0.03 0.10 -0.04 2.02 2.05 1ijaA19 GLN 2 HG2 0.00 0.02 0.11 -0.04 2.40 2.49 1ijaA19 GLN 2 HG3 0.00 0.02 -0.04 -0.04 2.39 2.34 1ijaA19 GLN 2 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1ijaA19 GLN 2 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1ijaA19 ALA 3 H 0.01 0.18 0.16 -0.55 8.40 8.20 1ijaA19 ALA 3 HA 0.00 0.07 0.49 -0.75 4.34 4.14 1ijaA19 ALA 3 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.32 1ijaA19 LYS 4 H -0.01 0.10 0.12 -0.55 8.42 8.08 1ijaA19 LYS 4 HA -0.00 -0.05 0.38 -0.75 4.32 3.89 1ijaA19 LYS 4 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 1ijaA19 LYS 4 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 1ijaA19 LYS 4 HG2 -0.01 -0.11 0.15 -0.04 1.46 1.45 1ijaA19 LYS 4 HG3 -0.02 0.16 0.06 -0.04 1.46 1.62 1ijaA19 LYS 4 HD2 -0.04 0.11 0.05 -0.04 1.69 1.77 1ijaA19 LYS 4 HD3 -0.02 -0.05 0.07 -0.04 1.68 1.63 1ijaA19 LYS 4 HE2 -0.02 0.05 0.05 -0.04 2.99 3.03 1ijaA19 LYS 4 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1ijaA19 PRO 5 HA 0.02 0.05 0.32 -0.51 4.44 4.32 1ijaA19 PRO 5 HB2 0.04 0.01 -0.08 -0.04 2.28 2.21 1ijaA19 PRO 5 HB3 0.03 0.01 0.11 -0.04 2.02 2.14 1ijaA19 PRO 5 HG2 0.06 -0.06 0.03 -0.04 2.03 2.02 1ijaA19 PRO 5 HG3 0.04 0.09 0.08 -0.04 2.03 2.19 1ijaA19 PRO 5 HD2 0.01 -0.13 0.21 -0.04 3.68 3.73 1ijaA19 PRO 5 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 1ijaA19 GLN 6 H 0.02 0.06 0.10 -0.55 8.47 8.11 1ijaA19 GLN 6 HA 0.01 0.12 0.47 -0.75 4.36 4.21 1ijaA19 GLN 6 HB2 0.02 -0.04 0.21 -0.04 2.15 2.30 1ijaA19 GLN 6 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1ijaA19 GLN 6 HG2 0.02 -0.07 0.10 -0.04 2.40 2.41 1ijaA19 GLN 6 HG3 0.02 -0.02 0.05 -0.04 2.39 2.39 1ijaA19 GLN 6 HE21 0.01 -0.05 -0.14 -0.04 6.97 6.75 1ijaA19 GLN 6 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 1ijaA19 ILE 7 H 0.01 0.32 0.23 -0.55 8.25 8.26 1ijaA19 ILE 7 HA 0.04 0.08 0.58 -0.75 4.18 4.13 1ijaA19 ILE 7 HB -0.01 -0.01 0.17 -0.04 1.89 2.00 1ijaA19 ILE 7 HG12 -0.03 -0.10 -0.10 -0.04 1.49 1.21 1ijaA19 ILE 7 HG13 -0.01 0.17 -0.15 -0.04 1.21 1.18 1ijaA19 ILE 7 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.86 1ijaA19 ILE 7 HD13 -0.09 -0.02 0.05 -0.04 0.88 0.77 1ijaA19 PRO 8 HA 0.04 -0.05 0.30 -0.51 4.44 4.22 1ijaA19 PRO 8 HB2 0.08 0.09 -0.07 -0.04 2.28 2.34 1ijaA19 PRO 8 HB3 0.05 -0.09 0.10 -0.04 2.02 2.05 1ijaA19 PRO 8 HG2 0.08 0.26 0.17 -0.04 2.03 2.50 1ijaA19 PRO 8 HG3 0.06 -0.03 0.14 -0.04 2.03 2.16 1ijaA19 PRO 8 HD2 0.09 0.06 0.25 -0.04 3.68 4.04 1ijaA19 PRO 8 HD3 0.06 0.29 0.33 -0.04 3.65 4.29 1ijaA19 LYS 9 H 0.03 0.01 0.18 -0.55 8.42 8.08 1ijaA19 LYS 9 HA 0.02 0.26 0.79 -0.75 4.32 4.64 1ijaA19 LYS 9 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 1ijaA19 LYS 9 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1ijaA19 LYS 9 HG2 0.01 0.17 -0.08 -0.04 1.46 1.52 1ijaA19 LYS 9 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 1ijaA19 LYS 9 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1ijaA19 LYS 9 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1ijaA19 LYS 9 HE2 0.01 0.06 -0.02 -0.04 2.99 2.99 1ijaA19 LYS 9 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ijaA19 ASP 10 H 0.03 -0.03 0.05 -0.55 8.40 7.90 1ijaA19 ASP 10 HA 0.01 0.09 0.57 -0.75 4.63 4.54 1ijaA19 ASP 10 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 1ijaA19 ASP 10 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1ijaA19 LYS 11 H 0.00 0.22 0.21 -0.55 8.42 8.30 1ijaA19 LYS 11 HA 0.06 0.21 0.31 -0.75 4.32 4.14 1ijaA19 LYS 11 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 1ijaA19 LYS 11 HB3 0.01 -0.02 0.09 -0.04 1.79 1.82 1ijaA19 LYS 11 HG2 0.04 0.19 0.10 -0.04 1.46 1.74 1ijaA19 LYS 11 HG3 0.01 -0.05 0.12 -0.04 1.46 1.50 1ijaA19 LYS 11 HD2 0.05 0.03 0.11 -0.04 1.69 1.84 1ijaA19 LYS 11 HD3 0.03 -0.03 0.08 -0.04 1.68 1.72 1ijaA19 LYS 11 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ijaA19 LYS 11 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.91 1ijaA19 SER 12 H -0.05 -0.12 -1.20 -0.55 8.46 6.54 1ijaA19 SER 12 HA -0.38 0.20 0.74 -0.75 4.49 4.30 1ijaA19 SER 12 HB2 -0.07 -0.06 0.04 -0.04 3.95 3.81 1ijaA19 SER 12 HB3 -0.11 0.00 0.17 -0.04 3.93 3.95 1ijaA19 LYS 13 H 0.01 0.39 -0.25 -0.55 8.42 8.01 1ijaA19 LYS 13 HA 0.06 0.06 0.72 -0.75 4.32 4.40 1ijaA19 LYS 13 HB2 0.02 -0.05 -0.16 -0.04 1.87 1.64 1ijaA19 LYS 13 HB3 0.06 0.05 0.03 -0.04 1.79 1.89 1ijaA19 LYS 13 HG2 0.07 0.13 0.05 -0.04 1.46 1.66 1ijaA19 LYS 13 HG3 0.05 -0.02 0.13 -0.04 1.46 1.57 1ijaA19 LYS 13 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1ijaA19 LYS 13 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 1ijaA19 LYS 13 HE2 0.02 0.03 0.03 -0.04 2.99 3.04 1ijaA19 LYS 13 HE3 0.02 -0.08 0.03 -0.04 2.99 2.92 1ijaA19 VAL 14 H 0.10 0.09 0.12 -0.55 8.24 8.00 1ijaA19 VAL 14 HA 0.05 0.00 0.33 -0.75 4.13 3.75 1ijaA19 VAL 14 HB 0.07 0.00 0.09 -0.04 2.12 2.24 1ijaA19 VAL 14 HG13 -0.13 -0.01 0.04 -0.04 0.97 0.84 1ijaA19 VAL 14 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1ijaA19 ALA 15 H -0.04 0.06 0.17 -0.55 8.40 8.04 1ijaA19 ALA 15 HA 0.08 0.12 0.74 -0.75 4.34 4.53 1ijaA19 ALA 15 HB3 0.20 0.09 0.08 -0.04 1.41 1.73 1ijaA19 GLY 16 H -0.07 -0.01 0.24 -0.55 8.43 8.04 1ijaA19 GLY 16 HA2 -0.10 0.12 0.44 -0.51 4.01 3.97 1ijaA19 GLY 16 HA3 -0.03 0.12 0.59 -0.51 4.01 4.19 1ijaA19 TYR 17 H -0.21 0.54 0.28 -0.55 8.29 8.35 1ijaA19 TYR 17 HA -0.02 0.16 0.84 -0.75 4.56 4.79 1ijaA19 TYR 17 HB2 -0.07 -0.05 -0.08 -0.04 3.06 2.82 1ijaA19 TYR 17 HB3 -0.02 0.03 -0.07 -0.04 2.98 2.87 1ijaA19 TYR 17 HD2 -0.02 0.02 -0.26 -0.04 7.15 6.85 1ijaA19 TYR 17 HE2 -0.00 0.01 -0.11 -0.04 6.85 6.71 1ijaA19 ILE 18 H 0.11 0.51 0.26 -0.55 8.25 8.57 1ijaA19 ILE 18 HA 0.24 0.22 0.84 -0.75 4.18 4.73 1ijaA19 ILE 18 HB 0.14 -0.02 -0.07 -0.04 1.89 1.90 1ijaA19 ILE 18 HG12 0.02 -0.03 -0.26 -0.04 1.49 1.19 1ijaA19 ILE 18 HG13 0.11 0.01 -0.12 -0.04 1.21 1.17 1ijaA19 ILE 18 HG23 0.08 0.04 -0.10 -0.04 0.93 0.91 1ijaA19 ILE 18 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.62 1ijaA19 GLU 19 H 0.15 0.24 0.13 -0.55 8.60 8.58 1ijaA19 GLU 19 HA 0.08 0.21 0.51 -0.75 4.29 4.33 1ijaA19 GLU 19 HB2 0.10 0.06 -0.14 -0.04 2.09 2.06 1ijaA19 GLU 19 HB3 0.19 -0.01 0.08 -0.04 1.99 2.20 1ijaA19 GLU 19 HG2 0.16 -0.14 -0.29 -0.04 2.34 2.03 1ijaA19 GLU 19 HG3 0.07 0.29 0.06 -0.04 2.34 2.71 1ijaA19 ILE 20 H 0.04 0.36 0.13 -0.55 8.25 8.24 1ijaA19 ILE 20 HA 0.05 0.26 0.82 -0.75 4.18 4.55 1ijaA19 ILE 20 HB -0.06 -0.07 -0.03 -0.04 1.89 1.70 1ijaA19 ILE 20 HG12 -0.04 0.42 0.16 -0.04 1.49 1.99 1ijaA19 ILE 20 HG13 -0.01 -0.08 -0.57 -0.04 1.21 0.51 1ijaA19 ILE 20 HG23 -0.06 -0.05 -0.15 -0.04 0.93 0.62 1ijaA19 ILE 20 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 1ijaA19 PRO 21 HA 0.02 0.15 0.58 -0.51 4.44 4.69 1ijaA19 PRO 21 HB2 0.02 0.09 0.02 -0.04 2.28 2.37 1ijaA19 PRO 21 HB3 0.05 0.08 0.10 -0.04 2.02 2.20 1ijaA19 PRO 21 HG2 0.03 -0.01 0.16 -0.04 2.03 2.17 1ijaA19 PRO 21 HG3 0.10 0.10 0.09 -0.04 2.03 2.28 1ijaA19 PRO 21 HD2 0.02 0.17 0.24 -0.04 3.68 4.07 1ijaA19 PRO 21 HD3 0.14 0.20 0.11 -0.04 3.65 4.07 1ijaA19 ASP 22 H -0.01 0.19 0.04 -0.55 8.40 8.06 1ijaA19 ASP 22 HA -0.02 0.10 0.31 -0.75 4.63 4.27 1ijaA19 ASP 22 HB2 -0.07 -0.05 0.02 -0.04 2.71 2.58 1ijaA19 ASP 22 HB3 -0.06 0.08 0.05 -0.04 2.70 2.74 1ijaA19 ALA 23 H -0.02 -0.12 -1.34 -0.55 8.40 6.37 1ijaA19 ALA 23 HA -0.02 0.24 0.59 -0.75 4.34 4.40 1ijaA19 ALA 23 HB3 -0.06 -0.05 -0.37 -0.04 1.41 0.89 1ijaA19 ASP 24 H -0.00 0.38 0.01 -0.55 8.40 8.24 1ijaA19 ASP 24 HA 0.02 -0.05 0.42 -0.75 4.63 4.26 1ijaA19 ASP 24 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 1ijaA19 ASP 24 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.66 1ijaA19 ILE 25 H 0.01 0.68 0.01 -0.55 8.25 8.40 1ijaA19 ILE 25 HA 0.03 0.19 0.71 -0.75 4.18 4.35 1ijaA19 ILE 25 HB -0.01 -0.27 0.04 -0.04 1.89 1.61 1ijaA19 ILE 25 HG12 -0.03 0.10 -0.44 -0.04 1.49 1.08 1ijaA19 ILE 25 HG13 -0.12 -0.08 -0.12 -0.04 1.21 0.85 1ijaA19 ILE 25 HG23 -0.00 0.03 -0.16 -0.04 0.93 0.75 1ijaA19 ILE 25 HD13 -0.03 -0.05 -0.02 -0.04 0.88 0.74 1ijaA19 LYS 26 H 0.06 0.15 -0.03 -0.55 8.42 8.05 1ijaA19 LYS 26 HA 0.10 0.25 0.61 -0.75 4.32 4.53 1ijaA19 LYS 26 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 1ijaA19 LYS 26 HB3 0.03 0.07 0.04 -0.04 1.79 1.88 1ijaA19 LYS 26 HG2 0.04 0.03 -0.53 -0.04 1.46 0.96 1ijaA19 LYS 26 HG3 0.05 -0.00 0.07 -0.04 1.46 1.54 1ijaA19 LYS 26 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1ijaA19 LYS 26 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 1ijaA19 LYS 26 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1ijaA19 LYS 26 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ijaA19 GLU 27 H 0.15 0.36 0.23 -0.55 8.60 8.79 1ijaA19 GLU 27 HA 0.19 0.22 0.91 -0.75 4.29 4.86 1ijaA19 GLU 27 HB2 0.06 -0.10 0.04 -0.04 2.09 2.05 1ijaA19 GLU 27 HB3 -0.06 0.09 0.10 -0.04 1.99 2.09 1ijaA19 GLU 27 HG2 -0.03 0.01 0.13 -0.04 2.34 2.41 1ijaA19 GLU 27 HG3 0.06 0.28 -0.19 -0.04 2.34 2.45 1ijaA19 PRO 28 HA -0.99 0.27 0.75 -0.51 4.44 3.97 1ijaA19 PRO 28 HB2 -0.46 -0.03 0.02 -0.04 2.28 1.77 1ijaA19 PRO 28 HB3 -1.07 0.03 0.15 -0.04 2.02 1.08 1ijaA19 PRO 28 HG2 -0.25 0.04 0.05 -0.04 2.03 1.83 1ijaA19 PRO 28 HG3 -0.05 0.07 0.09 -0.04 2.03 2.10 1ijaA19 PRO 28 HD2 -0.10 0.04 0.31 -0.04 3.68 3.89 1ijaA19 PRO 28 HD3 0.07 0.18 0.26 -0.04 3.65 4.12 1ijaA19 VAL 29 H -0.41 0.26 0.06 -0.55 8.24 7.59 1ijaA19 VAL 29 HA -0.66 0.26 0.53 -0.75 4.13 3.50 1ijaA19 VAL 29 HB -0.47 -0.00 -0.02 -0.04 2.12 1.59 1ijaA19 VAL 29 HG13 -0.81 -0.00 -0.23 -0.04 0.97 -0.11 1ijaA19 VAL 29 HG23 -0.24 0.01 -0.38 -0.04 0.95 0.30 1ijaA19 TYR 30 H -1.36 0.38 0.06 -0.55 8.29 6.82 1ijaA19 TYR 30 HA 0.05 0.13 0.49 -0.75 4.56 4.47 1ijaA19 TYR 30 HB2 0.03 0.05 -0.09 -0.04 3.06 3.02 1ijaA19 TYR 30 HB3 0.02 0.13 0.01 -0.04 2.98 3.10 1ijaA19 TYR 30 HD2 -0.02 -0.07 -0.32 -0.04 7.15 6.70 1ijaA19 TYR 30 HE2 -0.04 -0.10 -0.30 -0.04 6.85 6.38 1ijaA19 PRO 31 HA 0.32 0.00 0.53 -0.51 4.44 4.79 1ijaA19 PRO 31 HB2 0.07 0.05 -0.03 -0.04 2.28 2.32 1ijaA19 PRO 31 HB3 0.11 -0.00 -0.00 -0.04 2.02 2.08 1ijaA19 PRO 31 HG2 0.09 -0.05 -0.16 -0.04 2.03 1.88 1ijaA19 PRO 31 HG3 0.10 0.16 -0.21 -0.04 2.03 2.03 1ijaA19 PRO 31 HD2 0.20 0.08 0.05 -0.04 3.68 3.97 1ijaA19 PRO 31 HD3 0.20 0.16 0.08 -0.04 3.65 4.05 1ijaA19 GLY 32 H 0.21 0.19 0.11 -0.55 8.43 8.40 1ijaA19 GLY 32 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 1ijaA19 GLY 32 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 1ijaA19 PRO 33 HA 0.07 -0.05 0.10 -0.51 4.44 4.05 1ijaA19 PRO 33 HB2 0.05 0.11 -0.13 -0.04 2.28 2.28 1ijaA19 PRO 33 HB3 0.04 -0.12 0.04 -0.04 2.02 1.94 1ijaA19 PRO 33 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 1ijaA19 PRO 33 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 1ijaA19 PRO 33 HD2 0.05 0.14 0.15 -0.04 3.68 3.97 1ijaA19 PRO 33 HD3 0.04 0.12 0.12 -0.04 3.65 3.89 1ijaA19 ALA 34 H 0.08 0.05 -0.04 -0.55 8.40 7.95 1ijaA19 ALA 34 HA 0.10 0.05 0.25 -0.75 4.34 3.99 1ijaA19 ALA 34 HB3 0.13 0.01 0.10 -0.04 1.41 1.60 1ijaA19 THR 35 H 0.13 0.15 0.30 -0.55 8.28 8.31 1ijaA19 THR 35 HA 0.04 0.21 0.83 -0.75 4.39 4.72 1ijaA19 THR 35 HB -0.03 -0.15 0.02 -0.04 4.32 4.12 1ijaA19 THR 35 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 1ijaA19 PRO 36 HA 0.31 0.07 0.29 -0.51 4.44 4.60 1ijaA19 PRO 36 HB2 -0.09 0.08 -0.07 -0.04 2.28 2.17 1ijaA19 PRO 36 HB3 -0.23 -0.01 0.04 -0.04 2.02 1.78 1ijaA19 PRO 36 HG2 -0.30 0.02 0.07 -0.04 2.03 1.78 1ijaA19 PRO 36 HG3 -0.90 0.08 0.01 -0.04 2.03 1.18 1ijaA19 PRO 36 HD2 -0.29 0.15 0.20 -0.04 3.68 3.70 1ijaA19 PRO 36 HD3 -0.61 0.18 0.10 -0.04 3.65 3.28 1ijaA19 GLU 37 H -0.04 0.15 -0.16 -0.55 8.60 7.99 1ijaA19 GLU 37 HA 0.02 0.09 0.34 -0.75 4.29 3.99 1ijaA19 GLU 37 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 1ijaA19 GLU 37 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 1ijaA19 GLU 37 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.26 1ijaA19 GLU 37 HG3 -0.01 -0.17 -0.09 -0.04 2.34 2.03 1ijaA19 GLN 38 H 0.07 0.12 -0.74 -0.55 8.47 7.37 1ijaA19 GLN 38 HA 0.03 0.17 0.61 -0.75 4.36 4.42 1ijaA19 GLN 38 HB2 0.07 -0.05 0.01 -0.04 2.15 2.14 1ijaA19 GLN 38 HB3 0.12 -0.05 0.04 -0.04 2.02 2.09 1ijaA19 GLN 38 HG2 0.05 -0.02 -0.07 -0.04 2.40 2.32 1ijaA19 GLN 38 HG3 0.11 -0.01 -0.21 -0.04 2.39 2.23 1ijaA19 GLN 38 HE21 -0.26 0.05 -0.01 -0.04 6.97 6.71 1ijaA19 GLN 38 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.53 1ijaA19 LEU 39 H 0.17 0.41 0.07 -0.55 8.37 8.47 1ijaA19 LEU 39 HA 0.20 0.13 0.15 -0.75 4.35 4.08 1ijaA19 LEU 39 HB2 0.40 -0.06 -0.09 -0.04 1.64 1.85 1ijaA19 LEU 39 HB3 0.15 0.07 0.12 -0.04 1.64 1.94 1ijaA19 LEU 39 HG 0.20 0.16 -0.04 -0.04 1.64 1.91 1ijaA19 LEU 39 HD13 -0.16 -0.04 -0.25 -0.04 0.93 0.44 1ijaA19 LEU 39 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1ijaA19 ASN 40 H 0.15 0.07 -1.49 -0.55 8.53 6.72 1ijaA19 ASN 40 HA 0.12 -0.07 0.31 -0.75 4.76 4.37 1ijaA19 ASN 40 HB2 0.05 0.22 -0.06 -0.04 2.88 3.05 1ijaA19 ASN 40 HB3 0.04 -0.07 -0.02 -0.04 2.79 2.70 1ijaA19 ASN 40 HD21 0.04 -0.14 -0.16 -0.04 7.03 6.73 1ijaA19 ASN 40 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 1ijaA19 ARG 41 H 0.07 0.74 -0.27 -0.55 8.46 8.45 1ijaA19 ARG 41 HA 0.02 0.04 0.54 -0.75 4.34 4.19 1ijaA19 ARG 41 HB2 -0.43 0.05 -0.06 -0.04 1.90 1.41 1ijaA19 ARG 41 HB3 -0.27 -0.08 0.07 -0.04 1.80 1.47 1ijaA19 ARG 41 HG2 -0.10 0.18 0.09 -0.04 1.67 1.80 1ijaA19 ARG 41 HG3 -0.29 -0.02 0.02 -0.04 1.67 1.34 1ijaA19 ARG 41 HD2 -0.08 -0.03 0.01 -0.04 3.22 3.07 1ijaA19 ARG 41 HD3 -0.03 -0.02 -0.22 -0.04 3.22 2.90 1ijaA19 GLY 42 H 0.22 0.34 -0.45 -0.55 8.43 7.99 1ijaA19 GLY 42 HA2 -0.04 -0.07 0.28 -0.51 4.01 3.67 1ijaA19 GLY 42 HA3 0.09 0.05 0.76 -0.51 4.01 4.40 1ijaA19 VAL 43 H -0.21 0.19 0.20 -0.55 8.24 7.87 1ijaA19 VAL 43 HA -0.23 0.16 0.92 -0.75 4.13 4.22 1ijaA19 VAL 43 HB -0.33 0.27 0.10 -0.04 2.12 2.11 1ijaA19 VAL 43 HG13 -0.38 -0.07 0.07 -0.04 0.97 0.55 1ijaA19 VAL 43 HG23 -0.15 -0.05 0.05 -0.04 0.95 0.76 1ijaA19 SER 44 H -0.27 0.43 0.32 -0.55 8.46 8.39 1ijaA19 SER 44 HA -0.28 0.02 0.52 -0.75 4.49 3.99 1ijaA19 SER 44 HB2 0.19 0.07 -0.13 -0.04 3.95 4.04 1ijaA19 SER 44 HB3 0.17 -0.02 -0.60 -0.04 3.93 3.44 1ijaA19 PHE 45 H 0.03 0.42 0.16 -0.55 8.34 8.39 1ijaA19 PHE 45 HA -0.08 -0.02 0.51 -0.75 4.62 4.26 1ijaA19 PHE 45 HB2 -0.01 0.04 0.18 -0.04 3.15 3.32 1ijaA19 PHE 45 HB3 -0.04 -0.11 0.27 -0.04 3.06 3.13 1ijaA19 PHE 45 HD2 -0.05 0.04 0.04 -0.04 7.28 7.26 1ijaA19 PHE 45 HE2 -0.09 0.05 -0.12 -0.04 7.38 7.18 1ijaA19 PHE 45 HZ 0.18 0.04 -0.14 -0.04 7.32 7.35 1ijaA19 ALA 46 H 0.13 0.83 0.50 -0.55 8.40 9.30 1ijaA19 ALA 46 HA 0.04 0.05 0.82 -0.75 4.34 4.50 1ijaA19 ALA 46 HB3 -0.00 -0.02 -0.11 -0.04 1.41 1.24 1ijaA19 GLU 47 H 0.12 0.19 -0.21 -0.55 8.60 8.16 1ijaA19 GLU 47 HA 0.03 0.09 0.63 -0.75 4.29 4.29 1ijaA19 GLU 47 HB2 -0.00 -0.03 -0.02 -0.04 2.09 2.00 1ijaA19 GLU 47 HB3 -0.01 -0.08 -0.02 -0.04 1.99 1.84 1ijaA19 GLU 47 HG2 0.02 0.10 0.15 -0.04 2.34 2.57 1ijaA19 GLU 47 HG3 0.02 -0.05 -0.50 -0.04 2.34 1.77 1ijaA19 GLU 48 H 0.02 0.20 0.04 -0.55 8.60 8.31 1ijaA19 GLU 48 HA 0.01 0.07 0.25 -0.75 4.29 3.87 1ijaA19 GLU 48 HB2 0.00 0.09 0.03 -0.04 2.09 2.16 1ijaA19 GLU 48 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1ijaA19 GLU 48 HG2 0.00 -0.12 0.11 -0.04 2.34 2.29 1ijaA19 GLU 48 HG3 -0.01 0.08 -0.16 -0.04 2.34 2.21 1ijaA19 ASN 49 H -0.03 -0.01 -0.36 -0.55 8.53 7.59 1ijaA19 ASN 49 HA -0.05 0.19 0.57 -0.75 4.76 4.72 1ijaA19 ASN 49 HB2 -0.03 -0.05 0.02 -0.04 2.88 2.78 1ijaA19 ASN 49 HB3 -0.04 0.02 0.15 -0.04 2.79 2.87 1ijaA19 ASN 49 HD21 -0.03 0.10 0.00 -0.04 7.03 7.06 1ijaA19 ASN 49 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1ijaA19 GLU 50 H -0.15 0.24 -0.78 -0.55 8.60 7.36 1ijaA19 GLU 50 HA -0.21 -0.03 0.40 -0.75 4.29 3.69 1ijaA19 GLU 50 HB2 -1.05 -0.07 0.15 -0.04 2.09 1.07 1ijaA19 GLU 50 HB3 -0.27 0.07 0.20 -0.04 1.99 1.95 1ijaA19 GLU 50 HG2 -0.62 -0.08 0.05 -0.04 2.34 1.65 1ijaA19 GLU 50 HG3 -0.38 0.07 -0.06 -0.04 2.34 1.93 1ijaA19 SER 51 H -0.32 0.14 0.25 -0.55 8.46 7.98 1ijaA19 SER 51 HA -0.17 0.27 0.60 -0.75 4.49 4.44 1ijaA19 SER 51 HB2 -0.05 0.05 0.14 -0.04 3.95 4.05 1ijaA19 SER 51 HB3 -0.09 0.19 -0.22 -0.04 3.93 3.77 1ijaA19 LEU 52 H 0.03 0.24 0.10 -0.55 8.37 8.19 1ijaA19 LEU 52 HA 0.38 0.17 0.55 -0.75 4.35 4.69 1ijaA19 LEU 52 HB2 0.15 0.00 0.00 -0.04 1.64 1.75 1ijaA19 LEU 52 HB3 0.30 0.04 0.11 -0.04 1.64 2.06 1ijaA19 LEU 52 HG 0.08 -0.06 0.02 -0.04 1.64 1.63 1ijaA19 LEU 52 HD13 0.08 0.02 -0.06 -0.04 0.93 0.92 1ijaA19 LEU 52 HD23 0.22 0.01 -0.15 -0.04 0.89 0.94 1ijaA19 ASP 53 H 0.04 -0.10 -0.54 -0.55 8.40 7.24 1ijaA19 ASP 53 HA 0.11 0.18 0.44 -0.75 4.63 4.60 1ijaA19 ASP 53 HB2 0.05 -0.04 -0.10 -0.04 2.71 2.58 1ijaA19 ASP 53 HB3 0.06 0.00 0.09 -0.04 2.70 2.82 1ijaA19 ASP 54 H -0.02 0.09 -0.17 -0.55 8.40 7.75 1ijaA19 ASP 54 HA -0.01 0.05 0.37 -0.75 4.63 4.28 1ijaA19 ASP 54 HB2 -0.08 -0.06 0.11 -0.04 2.71 2.64 1ijaA19 ASP 54 HB3 -0.05 0.00 -0.13 -0.04 2.70 2.48 1ijaA19 GLN 55 H 0.00 0.15 0.19 -0.55 8.47 8.26 1ijaA19 GLN 55 HA 0.02 0.02 0.33 -0.75 4.36 3.98 1ijaA19 GLN 55 HB2 0.01 0.06 -0.01 -0.04 2.15 2.17 1ijaA19 GLN 55 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1ijaA19 GLN 55 HG2 -0.00 0.07 0.05 -0.04 2.40 2.47 1ijaA19 GLN 55 HG3 -0.00 -0.05 0.15 -0.04 2.39 2.45 1ijaA19 GLN 55 HE21 -0.00 0.24 -0.11 -0.04 6.97 7.06 1ijaA19 GLN 55 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1ijaA19 ASN 56 H -0.02 -0.06 -1.00 -0.55 8.53 6.91 1ijaA19 ASN 56 HA -0.02 0.15 0.78 -0.75 4.76 4.91 1ijaA19 ASN 56 HB2 -0.01 -0.07 -0.27 -0.04 2.88 2.49 1ijaA19 ASN 56 HB3 -0.02 0.03 0.10 -0.04 2.79 2.85 1ijaA19 ASN 56 HD21 -0.02 -0.29 -0.45 -0.04 7.03 6.23 1ijaA19 ASN 56 HD22 -0.02 -0.06 -0.19 -0.04 7.74 7.42 1ijaA19 ILE 57 H -0.07 0.41 0.16 -0.55 8.25 8.21 1ijaA19 ILE 57 HA -0.04 0.09 0.76 -0.75 4.18 4.23 1ijaA19 ILE 57 HB -0.16 0.01 0.08 -0.04 1.89 1.77 1ijaA19 ILE 57 HG12 -0.06 -0.08 0.04 -0.04 1.49 1.34 1ijaA19 ILE 57 HG13 -0.05 0.27 -0.10 -0.04 1.21 1.28 1ijaA19 ILE 57 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 1ijaA19 ILE 57 HD13 -0.16 -0.02 -0.17 -0.04 0.88 0.49 1ijaA19 SER 58 H 0.04 0.15 0.15 -0.55 8.46 8.26 1ijaA19 SER 58 HA -0.09 0.29 0.84 -0.75 4.49 4.77 1ijaA19 SER 58 HB2 -0.04 0.10 0.06 -0.04 3.95 4.03 1ijaA19 SER 58 HB3 -0.04 0.07 -0.09 -0.04 3.93 3.83 1ijaA19 ILE 59 H -0.11 0.30 0.09 -0.55 8.25 7.97 1ijaA19 ILE 59 HA -0.12 0.12 0.91 -0.75 4.18 4.34 1ijaA19 ILE 59 HB -0.02 -0.06 -0.05 -0.04 1.89 1.72 1ijaA19 ILE 59 HG12 -0.39 0.05 -0.19 -0.04 1.49 0.93 1ijaA19 ILE 59 HG13 -0.15 -0.13 -0.41 -0.04 1.21 0.48 1ijaA19 ILE 59 HG23 -0.20 0.04 -0.13 -0.04 0.93 0.60 1ijaA19 ILE 59 HD13 -0.23 0.01 -0.18 -0.04 0.88 0.43 1ijaA19 ALA 60 H -0.28 0.42 0.21 -0.55 8.40 8.20 1ijaA19 ALA 60 HA -0.41 0.33 0.83 -0.75 4.34 4.34 1ijaA19 ALA 60 HB3 -0.29 0.02 -0.09 -0.04 1.41 1.01 1ijaA19 GLY 61 H -0.83 0.42 0.22 -0.55 8.43 7.70 1ijaA19 GLY 61 HA2 -0.62 0.15 0.82 -0.51 4.01 3.84 1ijaA19 GLY 61 HA3 -1.61 -0.04 0.34 -0.51 4.01 2.18 1ijaA19 HIS 62 H -0.12 0.15 0.10 -0.55 8.41 8.00 1ijaA19 HIS 62 HA -0.13 0.30 0.48 -0.75 4.63 4.52 1ijaA19 HIS 62 HB2 0.24 0.02 0.03 -0.04 3.26 3.51 1ijaA19 HIS 62 HB3 0.44 -0.13 0.08 -0.04 3.20 3.54 1ijaA19 HIS 62 HD2 0.15 -0.04 -0.09 -0.04 6.97 6.94 1ijaA19 HIS 62 HE1 0.33 0.01 -0.20 -0.04 7.75 7.85 1ijaA19 THR 63 H 0.28 0.10 0.02 -0.55 8.28 8.12 1ijaA19 THR 63 HA 0.26 0.09 0.30 -0.75 4.39 4.29 1ijaA19 THR 63 HB 0.13 0.27 -0.25 -0.04 4.32 4.43 1ijaA19 THR 63 HG23 0.00 0.01 -0.08 -0.04 1.22 1.10 1ijaA19 PHE 64 H 0.53 0.22 0.06 -0.55 8.34 8.60 1ijaA19 PHE 64 HA 0.06 0.09 0.74 -0.75 4.62 4.75 1ijaA19 PHE 64 HB2 -0.03 0.07 0.14 -0.04 3.15 3.28 1ijaA19 PHE 64 HB3 -0.04 -0.05 -0.05 -0.04 3.06 2.88 1ijaA19 PHE 64 HD2 0.04 -0.04 -0.03 -0.04 7.28 7.20 1ijaA19 PHE 64 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.24 1ijaA19 PHE 64 HZ -0.07 0.01 -0.00 -0.04 7.32 7.21 1ijaA19 ILE 65 H 0.03 0.19 0.17 -0.55 8.25 8.09 1ijaA19 ILE 65 HA 0.07 0.16 0.34 -0.75 4.18 3.99 1ijaA19 ILE 65 HB 0.04 -0.03 0.02 -0.04 1.89 1.88 1ijaA19 ILE 65 HG12 0.02 0.09 0.04 -0.04 1.49 1.59 1ijaA19 ILE 65 HG13 -0.01 -0.05 0.16 -0.04 1.21 1.26 1ijaA19 ILE 65 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 1ijaA19 ILE 65 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1ijaA19 ASP 66 H 0.13 0.02 -0.27 -0.55 8.40 7.73 1ijaA19 ASP 66 HA 0.06 0.16 0.53 -0.75 4.63 4.62 1ijaA19 ASP 66 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 1ijaA19 ASP 66 HB3 0.07 -0.03 0.06 -0.04 2.70 2.76 1ijaA19 ARG 67 H 0.12 0.32 -1.11 -0.55 8.46 7.23 1ijaA19 ARG 67 HA 0.05 0.17 0.60 -0.75 4.34 4.41 1ijaA19 ARG 67 HB2 0.10 -0.07 0.03 -0.04 1.90 1.92 1ijaA19 ARG 67 HB3 0.08 -0.03 0.03 -0.04 1.80 1.83 1ijaA19 ARG 67 HG2 -0.03 0.10 0.04 -0.04 1.67 1.74 1ijaA19 ARG 67 HG3 -0.02 -0.07 -0.61 -0.04 1.67 0.93 1ijaA19 ARG 67 HD2 -0.27 0.02 -0.05 -0.04 3.22 2.88 1ijaA19 ARG 67 HD3 -0.52 -0.09 -0.06 -0.04 3.22 2.51 1ijaA19 PRO 68 HA 0.08 0.09 0.25 -0.51 4.44 4.35 1ijaA19 PRO 68 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 1ijaA19 PRO 68 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 1ijaA19 PRO 68 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 1ijaA19 PRO 68 HG3 0.05 0.10 0.06 -0.04 2.03 2.20 1ijaA19 PRO 68 HD2 0.05 0.10 -0.00 -0.04 3.68 3.79 1ijaA19 PRO 68 HD3 0.06 0.15 -0.22 -0.04 3.65 3.60 1ijaA19 ASN 69 H 0.12 0.23 -1.38 -0.55 8.53 6.96 1ijaA19 ASN 69 HA 0.09 0.17 0.65 -0.75 4.76 4.92 1ijaA19 ASN 69 HB2 0.07 0.01 0.14 -0.04 2.88 3.06 1ijaA19 ASN 69 HB3 0.06 0.05 -0.21 -0.04 2.79 2.65 1ijaA19 ASN 69 HD21 0.07 -0.11 -0.31 -0.04 7.03 6.64 1ijaA19 ASN 69 HD22 0.06 0.01 -0.09 -0.04 7.74 7.68 1ijaA19 TYR 70 H 0.20 0.19 -0.03 -0.55 8.29 8.10 1ijaA19 TYR 70 HA 0.07 0.16 0.83 -0.75 4.56 4.86 1ijaA19 TYR 70 HB2 0.04 0.07 -0.09 -0.04 3.06 3.04 1ijaA19 TYR 70 HB3 0.14 -0.10 0.17 -0.04 2.98 3.15 1ijaA19 TYR 70 HD2 0.14 -0.06 -0.04 -0.04 7.15 7.16 1ijaA19 TYR 70 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1ijaA19 GLN 71 H -0.24 0.21 0.08 -0.55 8.47 7.98 1ijaA19 GLN 71 HA -0.05 0.05 0.32 -0.75 4.36 3.93 1ijaA19 GLN 71 HB2 -0.01 0.18 -0.23 -0.04 2.15 2.05 1ijaA19 GLN 71 HB3 -0.15 -0.13 0.19 -0.04 2.02 1.89 1ijaA19 GLN 71 HG2 -0.40 0.03 0.02 -0.04 2.40 2.01 1ijaA19 GLN 71 HG3 -1.31 0.03 -0.18 -0.04 2.39 0.89 1ijaA19 GLN 71 HE21 0.44 0.29 0.10 -0.04 6.97 7.76 1ijaA19 GLN 71 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1ijaA19 PHE 72 H 0.13 0.31 0.09 -0.55 8.34 8.32 1ijaA19 PHE 72 HA -0.00 -0.01 0.68 -0.75 4.62 4.53 1ijaA19 PHE 72 HB2 -0.05 0.33 0.09 -0.04 3.15 3.48 1ijaA19 PHE 72 HB3 -0.02 -0.12 0.14 -0.04 3.06 3.02 1ijaA19 PHE 72 HD2 -0.06 -0.04 -0.37 -0.04 7.28 6.77 1ijaA19 PHE 72 HE2 -0.12 -0.02 -0.17 -0.04 7.38 7.03 1ijaA19 PHE 72 HZ -0.15 -0.04 -0.21 -0.04 7.32 6.88 1ijaA19 THR 73 H 0.18 0.39 -0.64 -0.55 8.28 7.67 1ijaA19 THR 73 HA 0.15 0.02 0.40 -0.75 4.39 4.20 1ijaA19 THR 73 HB 0.15 -0.08 -0.09 -0.04 4.32 4.26 1ijaA19 THR 73 HG23 0.12 0.03 -0.25 -0.04 1.22 1.08 1ijaA19 ASN 74 H 0.07 -0.07 -0.41 -0.55 8.53 7.57 1ijaA19 ASN 74 HA 0.02 0.24 0.79 -0.75 4.76 5.06 1ijaA19 ASN 74 HB2 0.01 0.15 0.02 -0.04 2.88 3.03 1ijaA19 ASN 74 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 1ijaA19 ASN 74 HD21 0.02 0.03 -0.09 -0.04 7.03 6.94 1ijaA19 ASN 74 HD22 0.04 0.07 0.05 -0.04 7.74 7.86 1ijaA19 LEU 75 H -0.03 -0.00 -0.06 -0.55 8.37 7.74 1ijaA19 LEU 75 HA -0.16 0.03 0.29 -0.75 4.35 3.76 1ijaA19 LEU 75 HB2 -0.48 -0.00 0.09 -0.04 1.64 1.20 1ijaA19 LEU 75 HB3 -0.54 0.08 -0.10 -0.04 1.64 1.04 1ijaA19 LEU 75 HG -0.34 -0.02 -0.06 -0.04 1.64 1.18 1ijaA19 LEU 75 HD13 -1.36 0.00 -0.14 -0.04 0.93 -0.61 1ijaA19 LEU 75 HD23 -0.11 0.00 -0.07 -0.04 0.89 0.67 1ijaA19 LYS 76 H 0.01 0.18 -0.75 -0.55 8.42 7.31 1ijaA19 LYS 76 HA 0.01 0.03 0.32 -0.75 4.32 3.92 1ijaA19 LYS 76 HB2 0.02 -0.00 -0.01 -0.04 1.87 1.84 1ijaA19 LYS 76 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.73 1ijaA19 LYS 76 HG2 0.06 0.07 -0.30 -0.04 1.46 1.25 1ijaA19 LYS 76 HG3 0.02 0.07 -0.36 -0.04 1.46 1.15 1ijaA19 LYS 76 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.52 1ijaA19 LYS 76 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.57 1ijaA19 LYS 76 HE2 0.06 0.03 -0.04 -0.04 2.99 3.01 1ijaA19 LYS 76 HE3 0.03 0.05 -0.07 -0.04 2.99 2.97 1ijaA19 ALA 77 H -0.04 0.65 -0.63 -0.55 8.40 7.82 1ijaA19 ALA 77 HA -0.03 0.07 0.66 -0.75 4.34 4.27 1ijaA19 ALA 77 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.40 1ijaA19 ALA 78 H -0.11 0.08 -0.19 -0.55 8.40 7.64 1ijaA19 ALA 78 HA -0.11 -0.02 0.20 -0.75 4.34 3.66 1ijaA19 ALA 78 HB3 -0.23 -0.01 0.01 -0.04 1.41 1.14 1ijaA19 LYS 79 H -0.16 0.09 0.17 -0.55 8.42 7.96 1ijaA19 LYS 79 HA -0.18 0.12 0.53 -0.75 4.32 4.03 1ijaA19 LYS 79 HB2 -0.08 -0.12 0.14 -0.04 1.87 1.77 1ijaA19 LYS 79 HB3 -0.08 0.22 -0.04 -0.04 1.79 1.84 1ijaA19 LYS 79 HG2 -0.08 -0.03 -0.13 -0.04 1.46 1.17 1ijaA19 LYS 79 HG3 -0.08 0.05 -0.13 -0.04 1.46 1.26 1ijaA19 LYS 79 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.54 1ijaA19 LYS 79 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1ijaA19 LYS 79 HE2 -0.05 0.07 -0.03 -0.04 2.99 2.94 1ijaA19 LYS 79 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1ijaA19 LYS 80 H -0.09 0.14 0.11 -0.55 8.42 8.02 1ijaA19 LYS 80 HA -0.09 -0.04 0.25 -0.75 4.32 3.69 1ijaA19 LYS 80 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 1ijaA19 LYS 80 HB3 -0.04 0.09 0.02 -0.04 1.79 1.82 1ijaA19 LYS 80 HG2 -0.06 -0.06 0.08 -0.04 1.46 1.38 1ijaA19 LYS 80 HG3 -0.03 0.05 0.03 -0.04 1.46 1.48 1ijaA19 LYS 80 HD2 -0.02 0.11 -0.04 -0.04 1.69 1.70 1ijaA19 LYS 80 HD3 -0.03 -0.11 -0.18 -0.04 1.68 1.31 1ijaA19 LYS 80 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1ijaA19 LYS 80 HE3 -0.01 0.10 -0.03 -0.04 2.99 3.02 1ijaA19 GLY 81 H -0.05 0.50 0.21 -0.55 8.43 8.55 1ijaA19 GLY 81 HA2 -0.03 0.02 0.36 -0.51 4.01 3.84 1ijaA19 GLY 81 HA3 -0.04 0.14 0.65 -0.51 4.01 4.26 1ijaA19 SER 82 H -0.10 0.53 -0.33 -0.55 8.46 8.01 1ijaA19 SER 82 HA -0.07 -0.02 0.49 -0.75 4.49 4.13 1ijaA19 SER 82 HB2 -0.14 -0.17 0.21 -0.04 3.95 3.81 1ijaA19 SER 82 HB3 -0.21 0.04 0.22 -0.04 3.93 3.94 1ijaA19 MET 83 H -0.06 0.17 0.41 -0.55 8.47 8.44 1ijaA19 MET 83 HA -0.08 0.09 0.48 -0.75 4.52 4.26 1ijaA19 MET 83 HB2 -0.18 -0.07 0.16 -0.04 2.15 2.01 1ijaA19 MET 83 HB3 -0.36 -0.03 0.20 -0.04 2.03 1.80 1ijaA19 MET 83 HG2 -0.05 0.19 0.26 -0.04 2.63 2.98 1ijaA19 MET 83 HG3 -0.05 -0.03 0.13 -0.04 2.56 2.57 1ijaA19 MET 83 HE3 -0.06 -0.04 0.01 -0.04 2.10 1.97 1ijaA19 VAL 84 H -0.17 0.21 0.19 -0.55 8.24 7.93 1ijaA19 VAL 84 HA -0.07 0.24 0.81 -0.75 4.13 4.36 1ijaA19 VAL 84 HB 0.06 -0.09 0.01 -0.04 2.12 2.05 1ijaA19 VAL 84 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 1ijaA19 VAL 84 HG23 0.03 0.05 -0.36 -0.04 0.95 0.63 1ijaA19 TYR 85 H 0.07 0.55 0.23 -0.55 8.29 8.59 1ijaA19 TYR 85 HA 0.16 0.31 0.89 -0.75 4.56 5.17 1ijaA19 TYR 85 HB2 0.06 -0.01 0.21 -0.04 3.06 3.28 1ijaA19 TYR 85 HB3 0.06 0.04 0.00 -0.04 2.98 3.04 1ijaA19 TYR 85 HD2 0.04 0.12 -0.02 -0.04 7.15 7.26 1ijaA19 TYR 85 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.79 1ijaA19 PHE 86 H 0.42 0.35 0.05 -0.55 8.34 8.60 1ijaA19 PHE 86 HA 0.11 0.15 0.78 -0.75 4.62 4.91 1ijaA19 PHE 86 HB2 0.09 -0.05 -0.09 -0.04 3.15 3.05 1ijaA19 PHE 86 HB3 0.27 -0.05 0.10 -0.04 3.06 3.34 1ijaA19 PHE 86 HD2 0.09 -0.02 -0.12 -0.04 7.28 7.20 1ijaA19 PHE 86 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 1ijaA19 PHE 86 HZ 0.26 0.07 -0.04 -0.04 7.32 7.57 1ijaA19 LYS 87 H -0.08 0.83 0.37 -0.55 8.42 8.98 1ijaA19 LYS 87 HA -0.10 0.10 0.83 -0.75 4.32 4.39 1ijaA19 LYS 87 HB2 -0.00 0.02 0.02 -0.04 1.87 1.86 1ijaA19 LYS 87 HB3 -0.00 -0.06 0.15 -0.04 1.79 1.83 1ijaA19 LYS 87 HG2 -0.04 -0.02 -0.23 -0.04 1.46 1.13 1ijaA19 LYS 87 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.31 1ijaA19 LYS 87 HD2 -0.05 0.01 -0.09 -0.04 1.69 1.52 1ijaA19 LYS 87 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 1ijaA19 LYS 87 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 1ijaA19 LYS 87 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.78 1ijaA19 VAL 88 H -0.13 0.54 0.27 -0.55 8.24 8.36 1ijaA19 VAL 88 HA -0.13 -0.00 0.63 -0.75 4.13 3.88 1ijaA19 VAL 88 HB -0.04 -0.03 0.01 -0.04 2.12 2.02 1ijaA19 VAL 88 HG13 -0.62 -0.02 -0.07 -0.04 0.97 0.22 1ijaA19 VAL 88 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.86 1ijaA19 GLY 89 H -0.01 0.10 0.09 -0.55 8.43 8.07 1ijaA19 GLY 89 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1ijaA19 GLY 89 HA3 0.00 0.03 0.41 -0.51 4.01 3.95 1ijaA19 ASN 90 H 0.00 0.11 0.13 -0.55 8.53 8.23 1ijaA19 ASN 90 HA -0.01 0.14 0.66 -0.75 4.76 4.79 1ijaA19 ASN 90 HB2 0.00 -0.00 0.20 -0.04 2.88 3.04 1ijaA19 ASN 90 HB3 -0.00 0.01 0.20 -0.04 2.79 2.95 1ijaA19 ASN 90 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1ijaA19 ASN 90 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1ijaA19 GLU 91 H -0.01 0.50 -0.52 -0.55 8.60 8.02 1ijaA19 GLU 91 HA 0.00 0.01 0.47 -0.75 4.29 4.02 1ijaA19 GLU 91 HB2 0.01 0.10 -0.24 -0.04 2.09 1.92 1ijaA19 GLU 91 HB3 0.02 0.00 -0.08 -0.04 1.99 1.89 1ijaA19 GLU 91 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.24 1ijaA19 GLU 91 HG3 0.03 0.05 -0.09 -0.04 2.34 2.28 1ijaA19 THR 92 H 0.02 0.16 0.15 -0.55 8.28 8.06 1ijaA19 THR 92 HA 0.02 0.22 1.10 -0.75 4.39 4.98 1ijaA19 THR 92 HB 0.00 -0.06 -0.08 -0.04 4.32 4.14 1ijaA19 THR 92 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 1ijaA19 ARG 93 H 0.18 0.53 0.30 -0.55 8.46 8.92 1ijaA19 ARG 93 HA 0.06 0.13 0.71 -0.75 4.34 4.49 1ijaA19 ARG 93 HB2 0.41 -0.02 0.10 -0.04 1.90 2.35 1ijaA19 ARG 93 HB3 -0.03 -0.04 0.18 -0.04 1.80 1.87 1ijaA19 ARG 93 HG2 0.16 0.01 0.02 -0.04 1.67 1.83 1ijaA19 ARG 93 HG3 0.10 -0.01 -0.11 -0.04 1.67 1.61 1ijaA19 ARG 93 HD2 0.28 0.14 0.16 -0.04 3.22 3.76 1ijaA19 ARG 93 HD3 0.41 0.09 0.03 -0.04 3.22 3.71 1ijaA19 LYS 94 H -0.23 0.21 0.25 -0.55 8.42 8.10 1ijaA19 LYS 94 HA 0.05 0.29 0.89 -0.75 4.32 4.80 1ijaA19 LYS 94 HB2 -0.09 -0.00 0.06 -0.04 1.87 1.79 1ijaA19 LYS 94 HB3 0.14 0.07 -0.09 -0.04 1.79 1.87 1ijaA19 LYS 94 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1ijaA19 LYS 94 HG3 -0.14 -0.03 0.07 -0.04 1.46 1.33 1ijaA19 LYS 94 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1ijaA19 LYS 94 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.60 1ijaA19 LYS 94 HE2 0.21 -0.01 -0.04 -0.04 2.99 3.11 1ijaA19 LYS 94 HE3 0.10 0.04 -0.05 -0.04 2.99 3.04 1ijaA19 TYR 95 H 0.03 0.17 0.30 -0.55 8.29 8.25 1ijaA19 TYR 95 HA -0.02 0.17 0.70 -0.75 4.56 4.66 1ijaA19 TYR 95 HB2 -0.02 -0.01 -0.08 -0.04 3.06 2.90 1ijaA19 TYR 95 HB3 -0.00 -0.13 -0.13 -0.04 2.98 2.67 1ijaA19 TYR 95 HD2 0.00 0.10 -0.29 -0.04 7.15 6.92 1ijaA19 TYR 95 HE2 0.07 -0.01 -0.25 -0.04 6.85 6.62 1ijaA19 LYS 96 H 0.14 0.21 0.06 -0.55 8.42 8.27 1ijaA19 LYS 96 HA 0.00 0.12 0.67 -0.75 4.32 4.37 1ijaA19 LYS 96 HB2 -0.01 0.04 -0.13 -0.04 1.87 1.73 1ijaA19 LYS 96 HB3 0.02 0.07 0.10 -0.04 1.79 1.93 1ijaA19 LYS 96 HG2 0.00 0.08 -0.26 -0.04 1.46 1.24 1ijaA19 LYS 96 HG3 -0.02 0.00 -0.03 -0.04 1.46 1.38 1ijaA19 LYS 96 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1ijaA19 LYS 96 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1ijaA19 LYS 96 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1ijaA19 LYS 96 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.96 1ijaA19 MET 97 H -0.01 0.40 -0.18 -0.55 8.47 8.14 1ijaA19 MET 97 HA 0.11 -0.01 0.32 -0.75 4.52 4.18 1ijaA19 MET 97 HB2 -0.16 0.26 0.07 -0.04 2.15 2.28 1ijaA19 MET 97 HB3 -0.12 -0.25 0.12 -0.04 2.03 1.74 1ijaA19 MET 97 HG2 -0.12 -0.10 -0.25 -0.04 2.63 2.12 1ijaA19 MET 97 HG3 -0.29 0.02 -0.17 -0.04 2.56 2.08 1ijaA19 MET 97 HE3 -1.70 0.01 -0.19 -0.04 2.10 0.18 1ijaA19 THR 98 H 0.09 0.30 0.35 -0.55 8.28 8.47 1ijaA19 THR 98 HA 0.01 0.02 0.55 -0.75 4.39 4.22 1ijaA19 THR 98 HB 0.03 0.00 0.05 -0.04 4.32 4.36 1ijaA19 THR 98 HG23 0.01 -0.02 0.14 -0.04 1.22 1.32 1ijaA19 SER 99 H 0.08 0.03 0.11 -0.55 8.46 8.13 1ijaA19 SER 99 HA 0.03 0.12 0.61 -0.75 4.49 4.50 1ijaA19 SER 99 HB2 0.06 0.13 -0.04 -0.04 3.95 4.06 1ijaA19 SER 99 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 1ijaA19 ILE 100 H 0.03 0.18 0.12 -0.55 8.25 8.04 1ijaA19 ILE 100 HA 0.14 0.00 0.84 -0.75 4.18 4.40 1ijaA19 ILE 100 HB 0.01 0.02 0.17 -0.04 1.89 2.04 1ijaA19 ILE 100 HG12 -0.03 0.09 0.02 -0.04 1.49 1.52 1ijaA19 ILE 100 HG13 0.03 0.03 0.06 -0.04 1.21 1.29 1ijaA19 ILE 100 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 1ijaA19 ILE 100 HD13 -0.07 -0.05 -0.13 -0.04 0.88 0.59 1ijaA19 ARG 101 H 0.09 0.54 0.56 -0.55 8.46 9.10 1ijaA19 ARG 101 HA 0.03 0.18 0.76 -0.75 4.34 4.56 1ijaA19 ARG 101 HB2 0.02 0.02 -0.12 -0.04 1.90 1.77 1ijaA19 ARG 101 HB3 0.01 -0.11 0.16 -0.04 1.80 1.83 1ijaA19 ARG 101 HG2 0.02 0.14 -0.26 -0.04 1.67 1.53 1ijaA19 ARG 101 HG3 0.04 0.03 -0.51 -0.04 1.67 1.19 1ijaA19 ARG 101 HD2 0.00 -0.09 -0.06 -0.04 3.22 3.04 1ijaA19 ARG 101 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 1ijaA19 ASP 102 H 0.06 0.07 0.26 -0.55 8.40 8.24 1ijaA19 ASP 102 HA 0.03 -0.04 0.60 -0.75 4.63 4.46 1ijaA19 ASP 102 HB2 0.03 0.13 0.35 -0.04 2.71 3.18 1ijaA19 ASP 102 HB3 0.07 -0.07 0.26 -0.04 2.70 2.92 1ijaA19 VAL 103 H 0.02 0.92 -0.16 -0.55 8.24 8.47 1ijaA19 VAL 103 HA 0.01 0.16 0.61 -0.75 4.13 4.15 1ijaA19 VAL 103 HB 0.01 -0.04 -0.21 -0.04 2.12 1.84 1ijaA19 VAL 103 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1ijaA19 VAL 103 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 1ijaA19 LYS 104 H 0.01 0.16 0.27 -0.55 8.42 8.32 1ijaA19 LYS 104 HA 0.01 -0.05 0.41 -0.75 4.32 3.93 1ijaA19 LYS 104 HB2 0.01 0.22 0.21 -0.04 1.87 2.27 1ijaA19 LYS 104 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 1ijaA19 LYS 104 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1ijaA19 LYS 104 HG3 0.01 -0.07 -0.50 -0.04 1.46 0.86 1ijaA19 LYS 104 HD2 0.01 0.04 -0.07 -0.04 1.69 1.62 1ijaA19 LYS 104 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1ijaA19 LYS 104 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 1ijaA19 LYS 104 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1ijaA19 PRO 105 HA 0.01 0.20 0.38 -0.51 4.44 4.51 1ijaA19 PRO 105 HB2 0.01 0.03 0.00 -0.04 2.28 2.27 1ijaA19 PRO 105 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 1ijaA19 PRO 105 HG2 0.01 -0.10 -0.01 -0.04 2.03 1.89 1ijaA19 PRO 105 HG3 0.01 0.06 0.11 -0.04 2.03 2.18 1ijaA19 PRO 105 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1ijaA19 PRO 105 HD3 0.01 0.04 0.12 -0.04 3.65 3.79 1ijaA19 THR 106 H 0.01 0.02 -0.45 -0.55 8.28 7.30 1ijaA19 THR 106 HA 0.00 -0.13 0.18 -0.75 4.39 3.69 1ijaA19 THR 106 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 1ijaA19 THR 106 HG23 0.00 0.08 -0.28 -0.04 1.22 0.98 1ijaA19 ASP 107 H 0.00 -0.02 -0.30 -0.55 8.40 7.53 1ijaA19 ASP 107 HA 0.00 0.18 0.37 -0.75 4.63 4.43 1ijaA19 ASP 107 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 1ijaA19 ASP 107 HB3 0.00 -0.19 0.10 -0.04 2.70 2.57 1ijaA19 VAL 108 H 0.00 -0.00 -0.05 -0.55 8.24 7.64 1ijaA19 VAL 108 HA 0.00 0.22 0.50 -0.75 4.13 4.10 1ijaA19 VAL 108 HB 0.00 -0.02 0.13 -0.04 2.12 2.20 1ijaA19 VAL 108 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1ijaA19 VAL 108 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 1ijaA19 GLY 109 H 0.00 -0.04 -0.17 -0.55 8.43 7.67 1ijaA19 GLY 109 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1ijaA19 GLY 109 HA3 -0.00 0.21 0.62 -0.51 4.01 4.33 1ijaA19 VAL 110 H 0.00 0.21 0.08 -0.55 8.24 7.98 1ijaA19 VAL 110 HA -0.01 0.05 0.45 -0.75 4.13 3.86 1ijaA19 VAL 110 HB -0.00 0.08 0.03 -0.04 2.12 2.19 1ijaA19 VAL 110 HG13 0.00 -0.01 0.04 -0.04 0.97 0.97 1ijaA19 VAL 110 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1ijaA19 LEU 111 H -0.00 0.00 -0.34 -0.55 8.37 7.48 1ijaA19 LEU 111 HA -0.02 0.20 0.69 -0.75 4.35 4.47 1ijaA19 LEU 111 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 1ijaA19 LEU 111 HB3 -0.01 0.05 0.09 -0.04 1.64 1.74 1ijaA19 LEU 111 HG -0.01 0.01 -0.59 -0.04 1.64 1.01 1ijaA19 LEU 111 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1ijaA19 LEU 111 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 1ijaA19 ASP 112 H -0.01 0.15 -0.25 -0.55 8.40 7.74 1ijaA19 ASP 112 HA -0.01 0.23 0.70 -0.75 4.63 4.80 1ijaA19 ASP 112 HB2 -0.00 0.04 -0.06 -0.04 2.71 2.64 1ijaA19 ASP 112 HB3 -0.01 -0.12 0.00 -0.04 2.70 2.53 1ijaA19 GLU 113 H -0.01 0.14 0.05 -0.55 8.60 8.24 1ijaA19 GLU 113 HA -0.01 0.18 0.59 -0.75 4.29 4.29 1ijaA19 GLU 113 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1ijaA19 GLU 113 HB3 -0.01 0.07 -0.20 -0.04 1.99 1.81 1ijaA19 GLU 113 HG2 -0.00 -0.07 -0.07 -0.04 2.34 2.16 1ijaA19 GLU 113 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.23 1ijaA19 GLN 114 H -0.00 -0.01 -0.06 -0.55 8.47 7.85 1ijaA19 GLN 114 HA 0.00 0.25 0.55 -0.75 4.36 4.42 1ijaA19 GLN 114 HB2 -0.00 -0.06 -0.04 -0.04 2.15 2.01 1ijaA19 GLN 114 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1ijaA19 GLN 114 HG2 0.00 0.01 -0.07 -0.04 2.40 2.30 1ijaA19 GLN 114 HG3 0.00 0.28 -0.20 -0.04 2.39 2.42 1ijaA19 GLN 114 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.82 1ijaA19 GLN 114 HE22 -0.00 0.06 -0.09 -0.04 7.69 7.61 1ijaA19 LYS 115 H -0.00 0.00 -0.18 -0.55 8.42 7.68 1ijaA19 LYS 115 HA -0.00 0.02 0.28 -0.75 4.32 3.86 1ijaA19 LYS 115 HB2 -0.01 0.04 -0.07 -0.04 1.87 1.79 1ijaA19 LYS 115 HB3 -0.01 0.02 -0.10 -0.04 1.79 1.66 1ijaA19 LYS 115 HG2 -0.01 -0.11 -0.11 -0.04 1.46 1.19 1ijaA19 LYS 115 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 1ijaA19 LYS 115 HD2 -0.02 0.12 -0.05 -0.04 1.69 1.70 1ijaA19 LYS 115 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 1ijaA19 LYS 115 HE2 -0.00 -0.12 0.05 -0.04 2.99 2.88 1ijaA19 LYS 115 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.89 1ijaA19 GLY 116 H 0.00 0.03 0.07 -0.55 8.43 7.99 1ijaA19 GLY 116 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1ijaA19 GLY 116 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 1ijaA19 LYS 117 H 0.01 0.05 0.25 -0.55 8.42 8.18 1ijaA19 LYS 117 HA 0.01 0.13 0.54 -0.75 4.32 4.25 1ijaA19 LYS 117 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.72 1ijaA19 LYS 117 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.70 1ijaA19 LYS 117 HG2 0.01 0.14 0.13 -0.04 1.46 1.69 1ijaA19 LYS 117 HG3 0.01 -0.10 -0.53 -0.04 1.46 0.81 1ijaA19 LYS 117 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1ijaA19 LYS 117 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1ijaA19 LYS 117 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1ijaA19 LYS 117 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1ijaA19 ASP 118 H 0.02 -0.00 0.19 -0.55 8.40 8.06 1ijaA19 ASP 118 HA 0.02 0.19 0.87 -0.75 4.63 4.95 1ijaA19 ASP 118 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 1ijaA19 ASP 118 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 1ijaA19 LYS 119 H 0.03 0.07 0.16 -0.55 8.42 8.12 1ijaA19 LYS 119 HA 0.05 0.23 0.45 -0.75 4.32 4.30 1ijaA19 LYS 119 HB2 0.05 -0.08 0.15 -0.04 1.87 1.95 1ijaA19 LYS 119 HB3 0.17 0.02 -0.03 -0.04 1.79 1.91 1ijaA19 LYS 119 HG2 0.05 0.00 0.03 -0.04 1.46 1.50 1ijaA19 LYS 119 HG3 0.06 0.07 0.05 -0.04 1.46 1.59 1ijaA19 LYS 119 HD2 0.03 0.01 0.16 -0.04 1.69 1.84 1ijaA19 LYS 119 HD3 0.02 -0.05 0.15 -0.04 1.68 1.76 1ijaA19 LYS 119 HE2 0.02 0.02 0.05 -0.04 2.99 3.05 1ijaA19 LYS 119 HE3 0.02 -0.00 0.06 -0.04 2.99 3.02 1ijaA19 GLN 120 H 0.05 0.40 0.28 -0.55 8.47 8.65 1ijaA19 GLN 120 HA 0.13 0.00 0.65 -0.75 4.36 4.39 1ijaA19 GLN 120 HB2 -0.00 -0.12 0.09 -0.04 2.15 2.08 1ijaA19 GLN 120 HB3 0.04 0.07 0.10 -0.04 2.02 2.20 1ijaA19 GLN 120 HG2 0.00 0.03 0.08 -0.04 2.40 2.48 1ijaA19 GLN 120 HG3 -0.01 -0.15 -0.16 -0.04 2.39 2.02 1ijaA19 GLN 120 HE21 0.01 -0.07 -0.29 -0.04 6.97 6.58 1ijaA19 GLN 120 HE22 0.01 0.02 -0.41 -0.04 7.69 7.28 1ijaA19 LEU 121 H -0.08 0.18 0.11 -0.55 8.37 8.02 1ijaA19 LEU 121 HA -0.21 0.22 0.87 -0.75 4.35 4.47 1ijaA19 LEU 121 HB2 -0.30 -0.11 0.09 -0.04 1.64 1.29 1ijaA19 LEU 121 HB3 -0.35 0.02 -0.12 -0.04 1.64 1.14 1ijaA19 LEU 121 HG -0.76 -0.08 -0.42 -0.04 1.64 0.34 1ijaA19 LEU 121 HD13 -1.07 -0.00 -0.19 -0.04 0.93 -0.38 1ijaA19 LEU 121 HD23 -0.52 0.08 -0.22 -0.04 0.89 0.18 1ijaA19 THR 122 H -0.16 0.76 0.20 -0.55 8.28 8.54 1ijaA19 THR 122 HA -0.27 0.20 0.88 -0.75 4.39 4.44 1ijaA19 THR 122 HB -0.10 0.03 0.31 -0.04 4.32 4.51 1ijaA19 THR 122 HG23 -0.10 0.04 0.01 -0.04 1.22 1.13 1ijaA19 LEU 123 H -0.74 0.40 0.24 -0.55 8.37 7.73 1ijaA19 LEU 123 HA -0.17 -0.05 0.59 -0.75 4.35 3.97 1ijaA19 LEU 123 HB2 -1.22 0.02 0.05 -0.04 1.64 0.45 1ijaA19 LEU 123 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1ijaA19 LEU 123 HG -0.14 -0.05 -0.13 -0.04 1.64 1.27 1ijaA19 LEU 123 HD13 -0.50 -0.03 -0.22 -0.04 0.93 0.14 1ijaA19 LEU 123 HD23 -0.09 -0.00 -0.14 -0.04 0.89 0.62 1ijaA19 ILE 124 H 0.00 0.28 0.23 -0.55 8.25 8.21 1ijaA19 ILE 124 HA -0.05 0.27 0.97 -0.75 4.18 4.62 1ijaA19 ILE 124 HB -0.18 -0.03 0.16 -0.04 1.89 1.79 1ijaA19 ILE 124 HG12 -0.08 0.00 -0.13 -0.04 1.49 1.24 1ijaA19 ILE 124 HG13 -0.11 0.04 -0.32 -0.04 1.21 0.78 1ijaA19 ILE 124 HG23 -0.11 0.00 0.15 -0.04 0.93 0.93 1ijaA19 ILE 124 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 1ijaA19 THR 125 H -0.07 0.19 0.33 -0.55 8.28 8.19 1ijaA19 THR 125 HA -0.12 0.19 0.89 -0.75 4.39 4.60 1ijaA19 THR 125 HB -0.03 0.10 0.06 -0.04 4.32 4.41 1ijaA19 THR 125 HG23 0.15 0.01 -0.13 -0.04 1.22 1.21 1ijaA19 CYS 126 H -0.35 0.48 0.30 -0.55 8.50 8.39 1ijaA19 CYS 126 HA -0.83 0.16 0.70 -0.75 4.58 3.86 1ijaA19 CYS 126 HB2 -1.17 -0.01 -0.37 -0.04 2.97 1.38 1ijaA19 CYS 126 HB3 -2.76 -0.09 -0.16 -0.04 2.97 -0.08 1ijaA19 ASP 127 H 0.11 0.19 -0.04 -0.55 8.40 8.11 1ijaA19 ASP 127 HA 0.30 -0.08 0.36 -0.75 4.63 4.47 1ijaA19 ASP 127 HB2 -0.01 0.10 0.28 -0.04 2.71 3.05 1ijaA19 ASP 127 HB3 0.00 0.02 -0.31 -0.04 2.70 2.38 1ijaA19 ASP 128 H 0.30 0.12 0.10 -0.55 8.40 8.37 1ijaA19 ASP 128 HA 0.16 0.04 0.38 -0.75 4.63 4.45 1ijaA19 ASP 128 HB2 0.06 -0.02 -0.15 -0.04 2.71 2.56 1ijaA19 ASP 128 HB3 0.10 0.12 0.31 -0.04 2.70 3.19 1ijaA19 TYR 129 H 0.27 0.06 0.02 -0.55 8.29 8.08 1ijaA19 TYR 129 HA -0.29 -0.04 0.44 -0.75 4.56 3.91 1ijaA19 TYR 129 HB2 -1.48 -0.02 -0.01 -0.04 3.06 1.52 1ijaA19 TYR 129 HB3 -0.37 -0.01 0.04 -0.04 2.98 2.60 1ijaA19 TYR 129 HD2 -1.66 -0.07 -0.42 -0.04 7.15 4.95 1ijaA19 TYR 129 HE2 -0.43 0.03 -0.16 -0.04 6.85 6.25 1ijaA19 ASN 130 H -0.77 0.46 0.39 -0.55 8.53 8.07 1ijaA19 ASN 130 HA -0.13 0.07 0.65 -0.75 4.76 4.59 1ijaA19 ASN 130 HB2 -0.22 0.13 0.22 -0.04 2.88 2.97 1ijaA19 ASN 130 HB3 -0.34 -0.18 0.28 -0.04 2.79 2.51 1ijaA19 ASN 130 HD21 -0.11 0.02 0.04 -0.04 7.03 6.94 1ijaA19 ASN 130 HD22 -0.06 0.09 0.06 -0.04 7.74 7.78 1ijaA19 GLU 131 H -0.02 0.24 0.22 -0.55 8.60 8.49 1ijaA19 GLU 131 HA 0.16 0.16 0.60 -0.75 4.29 4.45 1ijaA19 GLU 131 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 1ijaA19 GLU 131 HB3 0.07 0.02 0.04 -0.04 1.99 2.09 1ijaA19 GLU 131 HG2 0.02 0.02 0.13 -0.04 2.34 2.48 1ijaA19 GLU 131 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 1ijaA19 LYS 132 H -0.06 -0.04 -0.23 -0.55 8.42 7.54 1ijaA19 LYS 132 HA -0.02 0.18 0.56 -0.75 4.32 4.29 1ijaA19 LYS 132 HB2 -0.05 -0.11 0.15 -0.04 1.87 1.83 1ijaA19 LYS 132 HB3 -0.03 0.09 0.01 -0.04 1.79 1.81 1ijaA19 LYS 132 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1ijaA19 LYS 132 HG3 -0.02 -0.10 0.03 -0.04 1.46 1.33 1ijaA19 LYS 132 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.65 1ijaA19 LYS 132 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1ijaA19 LYS 132 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1ijaA19 LYS 132 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1ijaA19 THR 133 H -0.07 0.02 -0.00 -0.55 8.28 7.68 1ijaA19 THR 133 HA -0.03 0.21 0.64 -0.75 4.39 4.46 1ijaA19 THR 133 HB -0.04 0.06 0.01 -0.04 4.32 4.31 1ijaA19 THR 133 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 1ijaA19 GLY 134 H -0.09 -0.09 -0.42 -0.55 8.43 7.28 1ijaA19 GLY 134 HA2 0.09 0.07 0.28 -0.51 4.01 3.94 1ijaA19 GLY 134 HA3 0.03 0.11 0.50 -0.51 4.01 4.15 1ijaA19 VAL 135 H -0.54 0.21 0.14 -0.55 8.24 7.51 1ijaA19 VAL 135 HA -0.24 0.16 0.69 -0.75 4.13 3.99 1ijaA19 VAL 135 HB -0.15 -0.03 -0.16 -0.04 2.12 1.74 1ijaA19 VAL 135 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.95 1ijaA19 VAL 135 HG23 -0.08 0.02 -0.52 -0.04 0.95 0.33 1ijaA19 TRP 136 H -0.00 0.19 0.07 -0.55 7.97 7.68 1ijaA19 TRP 136 HA -0.24 -0.15 0.47 -0.75 4.62 3.94 1ijaA19 TRP 136 HB2 -0.05 0.02 0.10 -0.04 3.23 3.27 1ijaA19 TRP 136 HB3 -0.04 0.13 -0.08 -0.04 3.23 3.19 1ijaA19 TRP 136 HD1 0.04 0.04 0.02 -0.04 7.22 7.27 1ijaA19 TRP 136 HE1 0.07 0.14 -0.13 -0.04 10.20 10.24 1ijaA19 TRP 136 HE3 0.04 0.15 -0.25 -0.04 7.59 7.49 1ijaA19 TRP 136 HZ2 -0.01 0.02 -0.34 -0.04 7.44 7.07 1ijaA19 TRP 136 HZ3 0.17 -0.15 -0.22 -0.04 7.13 6.89 1ijaA19 TRP 136 HH2 0.09 0.03 -0.16 -0.04 7.19 7.11 1ijaA19 GLU 137 H -0.02 0.09 0.38 -0.55 8.60 8.51 1ijaA19 GLU 137 HA -0.03 -0.06 0.38 -0.75 4.29 3.81 1ijaA19 GLU 137 HB2 0.09 0.21 0.40 -0.04 2.09 2.75 1ijaA19 GLU 137 HB3 0.03 -0.06 0.15 -0.04 1.99 2.07 1ijaA19 GLU 137 HG2 -0.07 -0.12 0.12 -0.04 2.34 2.22 1ijaA19 GLU 137 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 1ijaA19 LYS 138 H 0.09 0.19 0.10 -0.55 8.42 8.24 1ijaA19 LYS 138 HA 0.04 0.18 0.84 -0.75 4.32 4.62 1ijaA19 LYS 138 HB2 0.02 -0.04 -0.00 -0.04 1.87 1.81 1ijaA19 LYS 138 HB3 0.03 -0.01 0.00 -0.04 1.79 1.77 1ijaA19 LYS 138 HG2 0.02 0.07 0.02 -0.04 1.46 1.52 1ijaA19 LYS 138 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 1ijaA19 LYS 138 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1ijaA19 LYS 138 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1ijaA19 LYS 138 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 1ijaA19 LYS 138 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1ijaA19 ARG 139 H 0.02 0.24 0.14 -0.55 8.46 8.30 1ijaA19 ARG 139 HA -0.03 0.05 0.29 -0.75 4.34 3.89 1ijaA19 ARG 139 HB2 -0.09 -0.03 0.22 -0.04 1.90 1.96 1ijaA19 ARG 139 HB3 -0.01 0.15 -0.31 -0.04 1.80 1.58 1ijaA19 ARG 139 HG2 0.03 -0.03 -0.23 -0.04 1.67 1.40 1ijaA19 ARG 139 HG3 0.00 -0.03 -0.23 -0.04 1.67 1.37 1ijaA19 ARG 139 HD2 -0.02 0.05 0.00 -0.04 3.22 3.22 1ijaA19 ARG 139 HD3 0.11 0.06 -0.12 -0.04 3.22 3.23 1ijaA19 LYS 140 H -0.02 0.14 0.27 -0.55 8.42 8.26 1ijaA19 LYS 140 HA 0.02 0.15 0.71 -0.75 4.32 4.45 1ijaA19 LYS 140 HB2 0.06 -0.05 -0.05 -0.04 1.87 1.79 1ijaA19 LYS 140 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 1ijaA19 LYS 140 HG2 0.02 0.18 0.09 -0.04 1.46 1.72 1ijaA19 LYS 140 HG3 0.02 -0.12 -0.57 -0.04 1.46 0.75 1ijaA19 LYS 140 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.61 1ijaA19 LYS 140 HD3 0.03 0.00 0.02 -0.04 1.68 1.68 1ijaA19 LYS 140 HE2 0.01 0.07 -0.01 -0.04 2.99 3.03 1ijaA19 LYS 140 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1ijaA19 ILE 141 H 0.05 0.10 0.20 -0.55 8.25 8.06 1ijaA19 ILE 141 HA -0.02 0.40 0.93 -0.75 4.18 4.74 1ijaA19 ILE 141 HB 0.01 -0.05 -0.24 -0.04 1.89 1.58 1ijaA19 ILE 141 HG12 -0.02 0.20 -0.18 -0.04 1.49 1.46 1ijaA19 ILE 141 HG13 0.01 -0.16 -0.48 -0.04 1.21 0.53 1ijaA19 ILE 141 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.83 1ijaA19 ILE 141 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 1ijaA19 PHE 142 H -0.16 0.60 0.25 -0.55 8.34 8.47 1ijaA19 PHE 142 HA -0.02 -0.05 0.93 -0.75 4.62 4.73 1ijaA19 PHE 142 HB2 -0.03 -0.05 0.07 -0.04 3.15 3.10 1ijaA19 PHE 142 HB3 -0.03 -0.01 -0.27 -0.04 3.06 2.71 1ijaA19 PHE 142 HD2 -0.05 0.02 -0.34 -0.04 7.28 6.87 1ijaA19 PHE 142 HE2 -0.12 -0.02 -0.20 -0.04 7.38 6.99 1ijaA19 PHE 142 HZ -0.14 0.00 -0.14 -0.04 7.32 7.00 1ijaA19 VAL 143 H 0.19 0.92 0.39 -0.55 8.24 9.20 1ijaA19 VAL 143 HA -0.19 0.37 1.05 -0.75 4.13 4.60 1ijaA19 VAL 143 HB 0.03 0.01 0.11 -0.04 2.12 2.22 1ijaA19 VAL 143 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 1ijaA19 VAL 143 HG23 -0.05 -0.04 -0.20 -0.04 0.95 0.61 1ijaA19 ALA 144 H -0.03 0.29 0.25 -0.55 8.40 8.36 1ijaA19 ALA 144 HA 0.13 0.04 0.79 -0.75 4.34 4.55 1ijaA19 ALA 144 HB3 0.15 -0.04 -0.14 -0.04 1.41 1.35 1ijaA19 THR 145 H 0.11 0.30 0.14 -0.55 8.28 8.28 1ijaA19 THR 145 HA 0.11 0.32 0.94 -0.75 4.39 5.01 1ijaA19 THR 145 HB 0.05 -0.01 -0.17 -0.04 4.32 4.14 1ijaA19 THR 145 HG23 0.04 0.03 -0.02 -0.04 1.22 1.22 1ijaA19 GLU 146 H 0.10 0.68 0.18 -0.55 8.60 9.02 1ijaA19 GLU 146 HA -0.20 0.04 0.55 -0.75 4.29 3.93 1ijaA19 GLU 146 HB2 -0.08 -0.00 0.11 -0.04 2.09 2.08 1ijaA19 GLU 146 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.93 1ijaA19 GLU 146 HG2 -0.14 0.17 -0.08 -0.04 2.34 2.26 1ijaA19 GLU 146 HG3 -0.40 0.09 0.16 -0.04 2.34 2.15 1ijaA19 VAL 147 H -0.10 0.11 0.19 -0.55 8.24 7.89 1ijaA19 VAL 147 HA -0.02 0.09 0.64 -0.75 4.13 4.09 1ijaA19 VAL 147 HB -0.02 0.05 0.02 -0.04 2.12 2.14 1ijaA19 VAL 147 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 1ijaA19 VAL 147 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.81 1ijaA19 LYS 148 H -0.01 0.09 0.06 -0.55 8.42 8.00 1ijaA19 LYS 148 HA -0.02 0.19 0.46 -0.75 4.32 4.20 1ijaA19 LYS 148 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1ijaA19 LYS 148 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1ijaA19 LYS 148 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.51 1ijaA19 LYS 148 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 1ijaA19 LYS 148 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1ijaA19 LYS 148 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1ijaA19 LYS 148 HE2 -0.00 0.00 0.01 -0.04 2.99 2.97 1ijaA19 LYS 148 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98