============================================================================= 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 4.066 6.604 -10.621 -99.200 -91.000 TYR 30 0.840 -0.175 11.709 -3.679 -99.200 -91.000 PHE 45 1.000 5.112 5.370 1.675 -99.200 -91.000 HIS 62 0.900 -9.978 6.877 -2.513 -99.200 -91.000 PHE 64 1.000 -13.650 6.244 -6.551 -99.200 -91.000 TYR 70 0.840 -8.641 6.497 -9.204 -99.200 -91.000 PHE 72 1.000 -5.690 -2.320 -2.925 -99.200 -91.000 TYR 85 0.840 8.160 -5.963 -10.893 -99.200 -91.000 PHE 86 1.000 7.274 1.829 -2.982 -99.200 -91.000 TYR 95 0.840 8.518 -5.374 -2.294 -99.200 -91.000 TYR 129 0.840 -13.036 8.118 6.921 -99.200 -91.000 TRP 136 1.040 -9.803 4.660 4.653 -99.200 -91.000 TRP6 136 1.020 -10.770 5.817 2.797 -99.200 -91.000 PHE 142 1.000 -5.922 -7.444 -1.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijaA1 MET 1 HA -0.00 -0.04 0.17 -0.75 4.52 3.89 1ijaA1 MET 1 HB2 -0.00 -0.12 0.13 -0.04 2.15 2.12 1ijaA1 MET 1 HB3 -0.00 -0.00 -0.02 -0.04 2.03 1.96 1ijaA1 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 1ijaA1 MET 1 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 1ijaA1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1ijaA1 GLN 2 H -0.00 0.06 0.07 -0.55 8.47 8.06 1ijaA1 GLN 2 HA -0.01 -0.05 0.46 -0.75 4.36 4.01 1ijaA1 GLN 2 HB2 -0.01 0.05 0.07 -0.04 2.15 2.23 1ijaA1 GLN 2 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1ijaA1 GLN 2 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.35 1ijaA1 GLN 2 HG3 -0.00 -0.03 0.12 -0.04 2.39 2.44 1ijaA1 GLN 2 HE21 -0.00 -0.14 -0.03 -0.04 6.97 6.76 1ijaA1 GLN 2 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 1ijaA1 ALA 3 H -0.01 -0.02 0.14 -0.55 8.40 7.97 1ijaA1 ALA 3 HA 0.00 0.13 0.39 -0.75 4.34 4.10 1ijaA1 ALA 3 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.32 1ijaA1 LYS 4 H 0.01 0.07 0.00 -0.55 8.42 7.94 1ijaA1 LYS 4 HA 0.01 0.13 0.60 -0.75 4.32 4.31 1ijaA1 LYS 4 HB2 0.01 0.12 -0.26 -0.04 1.87 1.70 1ijaA1 LYS 4 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1ijaA1 LYS 4 HG2 0.02 0.03 0.12 -0.04 1.46 1.58 1ijaA1 LYS 4 HG3 0.01 0.02 0.09 -0.04 1.46 1.54 1ijaA1 LYS 4 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1ijaA1 LYS 4 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1ijaA1 LYS 4 HE2 0.01 -0.00 0.02 -0.04 2.99 2.99 1ijaA1 LYS 4 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1ijaA1 PRO 5 HA 0.03 0.13 0.37 -0.51 4.44 4.46 1ijaA1 PRO 5 HB2 0.06 -0.03 0.08 -0.04 2.28 2.36 1ijaA1 PRO 5 HB3 0.05 0.08 0.03 -0.04 2.02 2.13 1ijaA1 PRO 5 HG2 0.04 0.07 -0.07 -0.04 2.03 2.04 1ijaA1 PRO 5 HG3 0.03 -0.13 -0.04 -0.04 2.03 1.85 1ijaA1 PRO 5 HD2 0.01 0.24 -0.12 -0.04 3.68 3.77 1ijaA1 PRO 5 HD3 0.01 -0.00 -0.04 -0.04 3.65 3.57 1ijaA1 GLN 6 H 0.05 0.11 0.05 -0.55 8.47 8.14 1ijaA1 GLN 6 HA 0.04 0.21 0.67 -0.75 4.36 4.52 1ijaA1 GLN 6 HB2 0.04 -0.02 0.10 -0.04 2.15 2.22 1ijaA1 GLN 6 HB3 0.05 -0.01 0.26 -0.04 2.02 2.28 1ijaA1 GLN 6 HG2 0.03 -0.02 0.04 -0.04 2.40 2.42 1ijaA1 GLN 6 HG3 0.04 0.03 -0.09 -0.04 2.39 2.33 1ijaA1 GLN 6 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.90 1ijaA1 GLN 6 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1ijaA1 ILE 7 H 0.05 0.37 -0.23 -0.55 8.25 7.89 1ijaA1 ILE 7 HA 0.11 0.16 0.64 -0.75 4.18 4.34 1ijaA1 ILE 7 HB 0.07 0.00 0.06 -0.04 1.89 1.98 1ijaA1 ILE 7 HG12 0.09 -0.11 -0.12 -0.04 1.49 1.31 1ijaA1 ILE 7 HG13 0.05 0.01 -0.22 -0.04 1.21 1.02 1ijaA1 ILE 7 HG23 0.15 0.04 -0.09 -0.04 0.93 0.99 1ijaA1 ILE 7 HD13 0.02 0.04 0.00 -0.04 0.88 0.90 1ijaA1 PRO 8 HA 0.05 0.03 0.49 -0.51 4.44 4.49 1ijaA1 PRO 8 HB2 0.05 -0.09 0.05 -0.04 2.28 2.25 1ijaA1 PRO 8 HB3 0.05 0.03 0.07 -0.04 2.02 2.12 1ijaA1 PRO 8 HG2 0.08 0.11 0.10 -0.04 2.03 2.27 1ijaA1 PRO 8 HG3 0.06 0.10 0.01 -0.04 2.03 2.16 1ijaA1 PRO 8 HD2 0.11 0.04 0.25 -0.04 3.68 4.04 1ijaA1 PRO 8 HD3 0.08 0.37 0.33 -0.04 3.65 4.39 1ijaA1 LYS 9 H 0.04 0.17 0.18 -0.55 8.42 8.25 1ijaA1 LYS 9 HA 0.05 0.13 0.31 -0.75 4.32 4.05 1ijaA1 LYS 9 HB2 0.03 -0.04 0.04 -0.04 1.87 1.85 1ijaA1 LYS 9 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 1ijaA1 LYS 9 HG2 0.03 0.07 0.06 -0.04 1.46 1.58 1ijaA1 LYS 9 HG3 0.03 -0.01 0.16 -0.04 1.46 1.60 1ijaA1 LYS 9 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1ijaA1 LYS 9 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1ijaA1 LYS 9 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1ijaA1 LYS 9 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 1ijaA1 ASP 10 H 0.04 -0.07 -0.97 -0.55 8.40 6.85 1ijaA1 ASP 10 HA 0.02 0.05 0.52 -0.75 4.63 4.46 1ijaA1 ASP 10 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 1ijaA1 ASP 10 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.58 1ijaA1 LYS 11 H 0.01 0.29 0.23 -0.55 8.42 8.40 1ijaA1 LYS 11 HA 0.06 0.18 0.30 -0.75 4.32 4.11 1ijaA1 LYS 11 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 1ijaA1 LYS 11 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1ijaA1 LYS 11 HG2 0.05 0.23 0.09 -0.04 1.46 1.79 1ijaA1 LYS 11 HG3 0.02 -0.02 0.14 -0.04 1.46 1.55 1ijaA1 LYS 11 HD2 0.06 -0.03 0.01 -0.04 1.69 1.68 1ijaA1 LYS 11 HD3 0.05 -0.02 0.09 -0.04 1.68 1.76 1ijaA1 LYS 11 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1ijaA1 LYS 11 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1ijaA1 SER 12 H -0.02 -0.10 -1.15 -0.55 8.46 6.64 1ijaA1 SER 12 HA -0.26 0.18 0.71 -0.75 4.49 4.37 1ijaA1 SER 12 HB2 -0.10 -0.01 -0.04 -0.04 3.95 3.76 1ijaA1 SER 12 HB3 -0.04 -0.05 0.02 -0.04 3.93 3.82 1ijaA1 LYS 13 H 0.07 0.39 -0.31 -0.55 8.42 8.01 1ijaA1 LYS 13 HA 0.07 0.06 0.77 -0.75 4.32 4.46 1ijaA1 LYS 13 HB2 0.05 0.14 0.05 -0.04 1.87 2.08 1ijaA1 LYS 13 HB3 0.06 0.05 -0.05 -0.04 1.79 1.80 1ijaA1 LYS 13 HG2 0.03 0.24 -0.14 -0.04 1.46 1.54 1ijaA1 LYS 13 HG3 0.03 -0.11 -0.08 -0.04 1.46 1.26 1ijaA1 LYS 13 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1ijaA1 LYS 13 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1ijaA1 LYS 13 HE2 0.05 -0.01 0.13 -0.04 2.99 3.12 1ijaA1 LYS 13 HE3 0.04 0.07 0.15 -0.04 2.99 3.20 1ijaA1 VAL 14 H 0.09 0.10 0.10 -0.55 8.24 7.98 1ijaA1 VAL 14 HA -0.01 0.00 0.40 -0.75 4.13 3.77 1ijaA1 VAL 14 HB 0.07 -0.01 0.16 -0.04 2.12 2.30 1ijaA1 VAL 14 HG13 -0.01 -0.04 -0.01 -0.04 0.97 0.87 1ijaA1 VAL 14 HG23 0.08 0.01 0.06 -0.04 0.95 1.05 1ijaA1 ALA 15 H -0.07 0.44 0.42 -0.55 8.40 8.65 1ijaA1 ALA 15 HA 0.05 0.13 0.82 -0.75 4.34 4.59 1ijaA1 ALA 15 HB3 0.09 0.04 0.14 -0.04 1.41 1.64 1ijaA1 GLY 16 H -0.13 0.06 0.21 -0.55 8.43 8.02 1ijaA1 GLY 16 HA2 -0.13 0.08 0.38 -0.51 4.01 3.82 1ijaA1 GLY 16 HA3 -0.33 0.08 0.41 -0.51 4.01 3.66 1ijaA1 TYR 17 H -0.43 0.41 0.23 -0.55 8.29 7.95 1ijaA1 TYR 17 HA -0.14 0.17 0.78 -0.75 4.56 4.61 1ijaA1 TYR 17 HB2 -0.14 -0.07 -0.24 -0.04 3.06 2.58 1ijaA1 TYR 17 HB3 -0.10 0.02 -0.11 -0.04 2.98 2.75 1ijaA1 TYR 17 HD2 -0.08 0.04 -0.22 -0.04 7.15 6.85 1ijaA1 TYR 17 HE2 -0.05 0.11 -0.30 -0.04 6.85 6.57 1ijaA1 ILE 18 H -0.05 0.57 0.26 -0.55 8.25 8.48 1ijaA1 ILE 18 HA 0.20 0.15 0.81 -0.75 4.18 4.58 1ijaA1 ILE 18 HB 0.15 -0.02 -0.03 -0.04 1.89 1.95 1ijaA1 ILE 18 HG12 0.04 -0.00 -0.30 -0.04 1.49 1.19 1ijaA1 ILE 18 HG13 0.13 -0.03 -0.06 -0.04 1.21 1.21 1ijaA1 ILE 18 HG23 -0.02 0.06 -0.03 -0.04 0.93 0.90 1ijaA1 ILE 18 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.69 1ijaA1 GLU 19 H 0.16 0.21 0.19 -0.55 8.60 8.61 1ijaA1 GLU 19 HA 0.07 0.34 0.75 -0.75 4.29 4.70 1ijaA1 GLU 19 HB2 0.06 0.05 -0.16 -0.04 2.09 2.00 1ijaA1 GLU 19 HB3 0.13 0.02 0.10 -0.04 1.99 2.20 1ijaA1 GLU 19 HG2 -0.05 -0.03 -0.08 -0.04 2.34 2.14 1ijaA1 GLU 19 HG3 0.03 -0.10 -0.31 -0.04 2.34 1.92 1ijaA1 ILE 20 H 0.03 0.64 0.16 -0.55 8.25 8.53 1ijaA1 ILE 20 HA 0.12 0.24 0.84 -0.75 4.18 4.61 1ijaA1 ILE 20 HB -0.05 -0.06 -0.02 -0.04 1.89 1.72 1ijaA1 ILE 20 HG12 0.04 0.13 0.05 -0.04 1.49 1.67 1ijaA1 ILE 20 HG13 0.02 -0.13 -0.67 -0.04 1.21 0.40 1ijaA1 ILE 20 HG23 -0.04 -0.04 -0.12 -0.04 0.93 0.69 1ijaA1 ILE 20 HD13 -0.10 0.00 -0.16 -0.04 0.88 0.59 1ijaA1 PRO 21 HA -0.00 0.16 0.55 -0.51 4.44 4.65 1ijaA1 PRO 21 HB2 0.01 0.07 0.00 -0.04 2.28 2.33 1ijaA1 PRO 21 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1ijaA1 PRO 21 HG2 0.04 -0.03 0.16 -0.04 2.03 2.16 1ijaA1 PRO 21 HG3 0.07 0.10 0.07 -0.04 2.03 2.23 1ijaA1 PRO 21 HD2 0.09 0.21 0.26 -0.04 3.68 4.20 1ijaA1 PRO 21 HD3 0.13 0.20 0.11 -0.04 3.65 4.05 1ijaA1 ASP 22 H 0.01 0.20 0.05 -0.55 8.40 8.11 1ijaA1 ASP 22 HA -0.01 0.09 0.32 -0.75 4.63 4.28 1ijaA1 ASP 22 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.63 1ijaA1 ASP 22 HB3 -0.03 0.08 0.00 -0.04 2.70 2.72 1ijaA1 ALA 23 H -0.04 -0.06 -0.97 -0.55 8.40 6.78 1ijaA1 ALA 23 HA -0.06 0.25 0.66 -0.75 4.34 4.43 1ijaA1 ALA 23 HB3 -0.14 -0.06 -0.31 -0.04 1.41 0.86 1ijaA1 ASP 24 H -0.02 0.36 -0.19 -0.55 8.40 7.99 1ijaA1 ASP 24 HA -0.01 -0.04 0.41 -0.75 4.63 4.23 1ijaA1 ASP 24 HB2 -0.01 -0.06 0.17 -0.04 2.71 2.77 1ijaA1 ASP 24 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.64 1ijaA1 ILE 25 H -0.03 0.23 -0.31 -0.55 8.25 7.59 1ijaA1 ILE 25 HA -0.03 0.21 0.72 -0.75 4.18 4.33 1ijaA1 ILE 25 HB -0.07 -0.14 -0.02 -0.04 1.89 1.61 1ijaA1 ILE 25 HG12 -0.08 0.31 0.17 -0.04 1.49 1.84 1ijaA1 ILE 25 HG13 -0.08 0.20 -0.11 -0.04 1.21 1.17 1ijaA1 ILE 25 HG23 -0.05 -0.05 -0.20 -0.04 0.93 0.59 1ijaA1 ILE 25 HD13 -0.25 -0.15 -0.04 -0.04 0.88 0.41 1ijaA1 LYS 26 H -0.00 0.19 -0.03 -0.55 8.42 8.03 1ijaA1 LYS 26 HA 0.10 0.31 0.66 -0.75 4.32 4.65 1ijaA1 LYS 26 HB2 0.01 0.06 -0.27 -0.04 1.87 1.63 1ijaA1 LYS 26 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 1ijaA1 LYS 26 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.36 1ijaA1 LYS 26 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1ijaA1 LYS 26 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 1ijaA1 LYS 26 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1ijaA1 LYS 26 HE2 -0.14 -0.03 -0.04 -0.04 2.99 2.74 1ijaA1 LYS 26 HE3 -0.32 -0.01 -0.06 -0.04 2.99 2.56 1ijaA1 GLU 27 H 0.04 0.27 0.19 -0.55 8.60 8.56 1ijaA1 GLU 27 HA -0.03 0.23 0.94 -0.75 4.29 4.68 1ijaA1 GLU 27 HB2 -0.13 -0.09 0.06 -0.04 2.09 1.89 1ijaA1 GLU 27 HB3 -0.23 0.08 0.08 -0.04 1.99 1.88 1ijaA1 GLU 27 HG2 -0.23 -0.10 -0.09 -0.04 2.34 1.88 1ijaA1 GLU 27 HG3 -0.11 0.16 -0.02 -0.04 2.34 2.33 1ijaA1 PRO 28 HA -1.18 0.27 0.72 -0.51 4.44 3.73 1ijaA1 PRO 28 HB2 -0.45 -0.01 0.05 -0.04 2.28 1.82 1ijaA1 PRO 28 HB3 -0.76 0.04 0.15 -0.04 2.02 1.40 1ijaA1 PRO 28 HG2 -0.37 0.01 0.05 -0.04 2.03 1.68 1ijaA1 PRO 28 HG3 -0.15 0.07 0.10 -0.04 2.03 2.00 1ijaA1 PRO 28 HD2 -0.29 0.06 0.29 -0.04 3.68 3.70 1ijaA1 PRO 28 HD3 -0.27 0.18 0.24 -0.04 3.65 3.77 1ijaA1 VAL 29 H -0.45 0.25 0.19 -0.55 8.24 7.68 1ijaA1 VAL 29 HA -0.62 0.27 0.61 -0.75 4.13 3.63 1ijaA1 VAL 29 HB -0.64 0.01 -0.22 -0.04 2.12 1.24 1ijaA1 VAL 29 HG13 -0.21 0.00 -0.37 -0.04 0.97 0.36 1ijaA1 VAL 29 HG23 -0.15 -0.03 -0.16 -0.04 0.95 0.57 1ijaA1 TYR 30 H -0.69 0.65 0.33 -0.55 8.29 8.03 1ijaA1 TYR 30 HA -0.08 0.24 0.74 -0.75 4.56 4.71 1ijaA1 TYR 30 HB2 -0.03 -0.13 -0.06 -0.04 3.06 2.80 1ijaA1 TYR 30 HB3 -0.02 0.20 0.07 -0.04 2.98 3.19 1ijaA1 TYR 30 HD2 -0.04 -0.04 -0.28 -0.04 7.15 6.76 1ijaA1 TYR 30 HE2 -0.03 -0.08 -0.30 -0.04 6.85 6.40 1ijaA1 PRO 31 HA 0.32 -0.01 0.51 -0.51 4.44 4.75 1ijaA1 PRO 31 HB2 0.17 0.04 -0.02 -0.04 2.28 2.42 1ijaA1 PRO 31 HB3 0.24 -0.05 0.04 -0.04 2.02 2.21 1ijaA1 PRO 31 HG2 0.11 0.01 0.01 -0.04 2.03 2.11 1ijaA1 PRO 31 HG3 0.11 0.08 0.08 -0.04 2.03 2.27 1ijaA1 PRO 31 HD2 0.15 0.09 0.17 -0.04 3.68 4.05 1ijaA1 PRO 31 HD3 0.11 0.17 0.28 -0.04 3.65 4.17 1ijaA1 GLY 32 H 0.24 0.23 0.20 -0.55 8.43 8.55 1ijaA1 GLY 32 HA2 0.11 0.04 0.33 -0.51 4.01 3.98 1ijaA1 GLY 32 HA3 0.11 0.07 0.29 -0.51 4.01 3.97 1ijaA1 PRO 33 HA 0.10 -0.05 0.29 -0.51 4.44 4.27 1ijaA1 PRO 33 HB2 0.07 0.11 -0.06 -0.04 2.28 2.36 1ijaA1 PRO 33 HB3 0.06 -0.09 0.09 -0.04 2.02 2.04 1ijaA1 PRO 33 HG2 0.06 0.01 0.09 -0.04 2.03 2.16 1ijaA1 PRO 33 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 1ijaA1 PRO 33 HD2 0.07 0.13 0.15 -0.04 3.68 3.99 1ijaA1 PRO 33 HD3 0.07 0.13 0.18 -0.04 3.65 3.99 1ijaA1 ALA 34 H 0.11 0.23 -0.16 -0.55 8.40 8.04 1ijaA1 ALA 34 HA 0.12 -0.02 0.23 -0.75 4.34 3.92 1ijaA1 ALA 34 HB3 0.11 0.04 0.11 -0.04 1.41 1.63 1ijaA1 THR 35 H 0.15 0.11 0.31 -0.55 8.28 8.30 1ijaA1 THR 35 HA 0.14 0.22 0.79 -0.75 4.39 4.78 1ijaA1 THR 35 HB 0.04 -0.17 0.04 -0.04 4.32 4.18 1ijaA1 THR 35 HG23 0.05 0.04 -0.06 -0.04 1.22 1.20 1ijaA1 PRO 36 HA 0.54 0.12 0.36 -0.51 4.44 4.95 1ijaA1 PRO 36 HB2 -0.08 0.05 -0.06 -0.04 2.28 2.15 1ijaA1 PRO 36 HB3 -0.38 0.03 0.01 -0.04 2.02 1.64 1ijaA1 PRO 36 HG2 -0.25 -0.02 0.09 -0.04 2.03 1.80 1ijaA1 PRO 36 HG3 -0.90 0.10 0.02 -0.04 2.03 1.20 1ijaA1 PRO 36 HD2 -0.10 0.11 0.21 -0.04 3.68 3.86 1ijaA1 PRO 36 HD3 -0.18 0.25 0.15 -0.04 3.65 3.83 1ijaA1 GLU 37 H -0.00 0.17 -0.05 -0.55 8.60 8.17 1ijaA1 GLU 37 HA 0.05 0.10 0.37 -0.75 4.29 4.05 1ijaA1 GLU 37 HB2 0.00 0.06 0.02 -0.04 2.09 2.13 1ijaA1 GLU 37 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1ijaA1 GLU 37 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1ijaA1 GLU 37 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 1ijaA1 GLN 38 H 0.10 0.00 -0.76 -0.55 8.47 7.27 1ijaA1 GLN 38 HA 0.02 0.19 0.66 -0.75 4.36 4.47 1ijaA1 GLN 38 HB2 0.05 -0.04 -0.03 -0.04 2.15 2.09 1ijaA1 GLN 38 HB3 0.12 -0.01 0.05 -0.04 2.02 2.15 1ijaA1 GLN 38 HG2 -0.07 0.01 -0.13 -0.04 2.40 2.16 1ijaA1 GLN 38 HG3 -0.04 -0.01 -0.07 -0.04 2.39 2.23 1ijaA1 GLN 38 HE21 0.30 -0.01 -0.33 -0.04 6.97 6.89 1ijaA1 GLN 38 HE22 0.21 0.02 -0.26 -0.04 7.69 7.61 1ijaA1 LEU 39 H 0.21 0.53 0.07 -0.55 8.37 8.64 1ijaA1 LEU 39 HA 0.26 0.06 0.12 -0.75 4.35 4.04 1ijaA1 LEU 39 HB2 0.33 -0.03 0.00 -0.04 1.64 1.90 1ijaA1 LEU 39 HB3 0.17 0.00 0.11 -0.04 1.64 1.88 1ijaA1 LEU 39 HG 0.18 -0.02 0.07 -0.04 1.64 1.83 1ijaA1 LEU 39 HD13 0.07 -0.03 -0.34 -0.04 0.93 0.60 1ijaA1 LEU 39 HD23 0.02 0.04 -0.03 -0.04 0.89 0.87 1ijaA1 ASN 40 H 0.24 0.09 -1.25 -0.55 8.53 7.06 1ijaA1 ASN 40 HA 0.06 -0.05 0.38 -0.75 4.76 4.40 1ijaA1 ASN 40 HB2 0.11 0.14 -0.09 -0.04 2.88 3.00 1ijaA1 ASN 40 HB3 0.08 -0.05 -0.02 -0.04 2.79 2.76 1ijaA1 ASN 40 HD21 0.06 0.00 -0.01 -0.04 7.03 7.05 1ijaA1 ASN 40 HD22 0.11 -0.10 -0.04 -0.04 7.74 7.66 1ijaA1 ARG 41 H 0.15 1.09 -0.18 -0.55 8.46 8.97 1ijaA1 ARG 41 HA 0.09 0.03 0.58 -0.75 4.34 4.29 1ijaA1 ARG 41 HB2 -0.13 0.05 0.00 -0.04 1.90 1.78 1ijaA1 ARG 41 HB3 -0.06 -0.07 0.08 -0.04 1.80 1.70 1ijaA1 ARG 41 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.56 1ijaA1 ARG 41 HG3 0.01 0.06 0.08 -0.04 1.67 1.78 1ijaA1 ARG 41 HD2 -0.17 -0.01 0.06 -0.04 3.22 3.05 1ijaA1 ARG 41 HD3 -0.23 -0.03 0.00 -0.04 3.22 2.92 1ijaA1 GLY 42 H 0.29 0.29 -0.43 -0.55 8.43 8.03 1ijaA1 GLY 42 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 1ijaA1 GLY 42 HA3 0.09 0.03 0.56 -0.51 4.01 4.17 1ijaA1 VAL 43 H -0.41 0.28 0.22 -0.55 8.24 7.78 1ijaA1 VAL 43 HA -0.07 0.20 1.04 -0.75 4.13 4.55 1ijaA1 VAL 43 HB -0.30 0.21 0.11 -0.04 2.12 2.10 1ijaA1 VAL 43 HG13 -0.11 -0.04 0.01 -0.04 0.97 0.80 1ijaA1 VAL 43 HG23 -0.14 -0.03 -0.05 -0.04 0.95 0.68 1ijaA1 SER 44 H -0.12 0.47 0.34 -0.55 8.46 8.61 1ijaA1 SER 44 HA -0.29 0.02 0.63 -0.75 4.49 4.10 1ijaA1 SER 44 HB2 0.17 -0.02 -0.42 -0.04 3.95 3.64 1ijaA1 SER 44 HB3 0.07 0.00 -0.14 -0.04 3.93 3.82 1ijaA1 PHE 45 H -0.24 0.32 0.19 -0.55 8.34 8.06 1ijaA1 PHE 45 HA -0.03 0.03 0.53 -0.75 4.62 4.39 1ijaA1 PHE 45 HB2 0.02 0.14 0.17 -0.04 3.15 3.45 1ijaA1 PHE 45 HB3 -0.01 -0.12 0.27 -0.04 3.06 3.15 1ijaA1 PHE 45 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1ijaA1 PHE 45 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.12 1ijaA1 PHE 45 HZ 0.27 0.00 -0.27 -0.04 7.32 7.28 1ijaA1 ALA 46 H 0.16 0.92 0.48 -0.55 8.40 9.41 1ijaA1 ALA 46 HA 0.06 0.09 0.49 -0.75 4.34 4.22 1ijaA1 ALA 46 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.29 1ijaA1 GLU 47 H 0.12 0.12 -0.04 -0.55 8.60 8.25 1ijaA1 GLU 47 HA 0.07 0.15 0.81 -0.75 4.29 4.56 1ijaA1 GLU 47 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 1ijaA1 GLU 47 HB3 0.02 -0.10 0.03 -0.04 1.99 1.90 1ijaA1 GLU 47 HG2 0.01 0.00 -0.06 -0.04 2.34 2.26 1ijaA1 GLU 47 HG3 0.04 0.14 -0.01 -0.04 2.34 2.47 1ijaA1 GLU 48 H 0.06 0.18 0.03 -0.55 8.60 8.32 1ijaA1 GLU 48 HA 0.11 0.07 0.08 -0.75 4.29 3.80 1ijaA1 GLU 48 HB2 0.06 0.09 0.02 -0.04 2.09 2.22 1ijaA1 GLU 48 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 1ijaA1 GLU 48 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1ijaA1 GLU 48 HG3 0.03 -0.18 0.01 -0.04 2.34 2.17 1ijaA1 ASN 49 H 0.02 -0.02 -0.36 -0.55 8.53 7.62 1ijaA1 ASN 49 HA 0.00 0.19 0.53 -0.75 4.76 4.73 1ijaA1 ASN 49 HB2 0.00 -0.04 0.02 -0.04 2.88 2.83 1ijaA1 ASN 49 HB3 -0.02 -0.03 -0.04 -0.04 2.79 2.66 1ijaA1 ASN 49 HD21 0.00 0.04 0.04 -0.04 7.03 7.07 1ijaA1 ASN 49 HD22 -0.01 0.00 0.03 -0.04 7.74 7.73 1ijaA1 GLU 50 H -0.03 0.27 -0.60 -0.55 8.60 7.69 1ijaA1 GLU 50 HA -0.22 0.00 0.44 -0.75 4.29 3.77 1ijaA1 GLU 50 HB2 -0.12 -0.03 0.22 -0.04 2.09 2.12 1ijaA1 GLU 50 HB3 -0.65 0.03 0.04 -0.04 1.99 1.37 1ijaA1 GLU 50 HG2 -0.60 -0.00 0.14 -0.04 2.34 1.84 1ijaA1 GLU 50 HG3 -0.79 -0.02 0.22 -0.04 2.34 1.71 1ijaA1 SER 51 H -0.43 0.14 0.26 -0.55 8.46 7.88 1ijaA1 SER 51 HA -0.17 0.25 0.62 -0.75 4.49 4.44 1ijaA1 SER 51 HB2 -0.10 -0.18 -0.01 -0.04 3.95 3.62 1ijaA1 SER 51 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.84 1ijaA1 LEU 52 H 0.04 0.22 0.05 -0.55 8.37 8.13 1ijaA1 LEU 52 HA 0.21 0.17 0.52 -0.75 4.35 4.50 1ijaA1 LEU 52 HB2 0.15 -0.05 0.05 -0.04 1.64 1.74 1ijaA1 LEU 52 HB3 0.31 0.05 0.14 -0.04 1.64 2.10 1ijaA1 LEU 52 HG 0.57 0.02 -0.10 -0.04 1.64 2.09 1ijaA1 LEU 52 HD13 0.20 -0.01 -0.08 -0.04 0.93 0.99 1ijaA1 LEU 52 HD23 0.16 0.05 0.10 -0.04 0.89 1.16 1ijaA1 ASP 53 H -0.04 -0.16 -0.81 -0.55 8.40 6.84 1ijaA1 ASP 53 HA 0.04 0.22 0.58 -0.75 4.63 4.71 1ijaA1 ASP 53 HB2 0.01 -0.09 -0.11 -0.04 2.71 2.48 1ijaA1 ASP 53 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 1ijaA1 ASP 54 H -0.10 -0.01 -0.12 -0.55 8.40 7.62 1ijaA1 ASP 54 HA -0.05 0.04 0.41 -0.75 4.63 4.28 1ijaA1 ASP 54 HB2 -0.15 -0.08 0.17 -0.04 2.71 2.61 1ijaA1 ASP 54 HB3 -0.15 0.06 -0.06 -0.04 2.70 2.52 1ijaA1 GLN 55 H -0.03 0.15 0.20 -0.55 8.47 8.25 1ijaA1 GLN 55 HA -0.00 0.01 0.33 -0.75 4.36 3.95 1ijaA1 GLN 55 HB2 -0.01 0.02 -0.05 -0.04 2.15 2.07 1ijaA1 GLN 55 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1ijaA1 GLN 55 HG2 -0.02 -0.07 0.10 -0.04 2.40 2.37 1ijaA1 GLN 55 HG3 -0.03 0.03 -0.12 -0.04 2.39 2.23 1ijaA1 GLN 55 HE21 -0.01 -0.05 -0.23 -0.04 6.97 6.63 1ijaA1 GLN 55 HE22 -0.01 0.08 -0.16 -0.04 7.69 7.55 1ijaA1 ASN 56 H -0.05 -0.11 -1.12 -0.55 8.53 6.70 1ijaA1 ASN 56 HA -0.05 0.23 0.84 -0.75 4.76 5.03 1ijaA1 ASN 56 HB2 -0.03 0.10 -0.12 -0.04 2.88 2.79 1ijaA1 ASN 56 HB3 -0.04 -0.12 0.06 -0.04 2.79 2.65 1ijaA1 ASN 56 HD21 -0.02 0.34 -0.01 -0.04 7.03 7.30 1ijaA1 ASN 56 HD22 -0.03 0.11 -0.16 -0.04 7.74 7.62 1ijaA1 ILE 57 H -0.11 0.48 0.22 -0.55 8.25 8.29 1ijaA1 ILE 57 HA -0.18 0.02 0.84 -0.75 4.18 4.10 1ijaA1 ILE 57 HB -0.26 0.00 0.18 -0.04 1.89 1.76 1ijaA1 ILE 57 HG12 -0.30 0.07 0.10 -0.04 1.49 1.32 1ijaA1 ILE 57 HG13 -0.15 0.19 -0.11 -0.04 1.21 1.10 1ijaA1 ILE 57 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.48 1ijaA1 ILE 57 HD13 -0.23 -0.03 -0.15 -0.04 0.88 0.42 1ijaA1 SER 58 H -0.07 0.12 0.23 -0.55 8.46 8.19 1ijaA1 SER 58 HA -0.03 0.40 1.00 -0.75 4.49 5.10 1ijaA1 SER 58 HB2 -0.01 0.08 0.01 -0.04 3.95 3.99 1ijaA1 SER 58 HB3 -0.03 0.06 0.01 -0.04 3.93 3.93 1ijaA1 ILE 59 H -0.01 0.60 0.31 -0.55 8.25 8.60 1ijaA1 ILE 59 HA 0.06 0.09 0.91 -0.75 4.18 4.49 1ijaA1 ILE 59 HB 0.01 -0.02 -0.00 -0.04 1.89 1.84 1ijaA1 ILE 59 HG12 0.09 -0.00 -0.24 -0.04 1.49 1.30 1ijaA1 ILE 59 HG13 -0.00 -0.02 -0.38 -0.04 1.21 0.77 1ijaA1 ILE 59 HG23 -0.05 0.03 -0.15 -0.04 0.93 0.71 1ijaA1 ILE 59 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1ijaA1 ALA 60 H -0.07 0.48 0.20 -0.55 8.40 8.47 1ijaA1 ALA 60 HA -0.27 0.34 0.85 -0.75 4.34 4.51 1ijaA1 ALA 60 HB3 -0.19 -0.01 -0.09 -0.04 1.41 1.08 1ijaA1 GLY 61 H -0.39 0.55 0.26 -0.55 8.43 8.30 1ijaA1 GLY 61 HA2 -0.10 0.20 0.95 -0.51 4.01 4.55 1ijaA1 GLY 61 HA3 0.04 -0.03 0.30 -0.51 4.01 3.81 1ijaA1 HIS 62 H 0.10 0.21 0.21 -0.55 8.41 8.39 1ijaA1 HIS 62 HA -0.27 0.40 0.62 -0.75 4.63 4.62 1ijaA1 HIS 62 HB2 0.23 0.04 0.18 -0.04 3.26 3.67 1ijaA1 HIS 62 HB3 -0.20 -0.11 0.07 -0.04 3.20 2.92 1ijaA1 HIS 62 HD2 0.11 0.33 -0.11 -0.04 6.97 7.25 1ijaA1 HIS 62 HE1 0.39 -0.13 -0.05 -0.04 7.75 7.91 1ijaA1 THR 63 H -0.23 0.24 -0.02 -0.55 8.28 7.73 1ijaA1 THR 63 HA 0.12 -0.03 0.39 -0.75 4.39 4.11 1ijaA1 THR 63 HB 0.20 0.23 -0.56 -0.04 4.32 4.15 1ijaA1 THR 63 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 1ijaA1 PHE 64 H 0.10 0.13 -0.01 -0.55 8.34 8.01 1ijaA1 PHE 64 HA 0.02 0.10 0.69 -0.75 4.62 4.68 1ijaA1 PHE 64 HB2 -0.17 0.05 0.12 -0.04 3.15 3.11 1ijaA1 PHE 64 HB3 -0.08 -0.02 -0.06 -0.04 3.06 2.86 1ijaA1 PHE 64 HD2 -0.41 -0.01 0.03 -0.04 7.28 6.85 1ijaA1 PHE 64 HE2 -0.19 0.05 0.02 -0.04 7.38 7.22 1ijaA1 PHE 64 HZ -0.14 0.04 0.02 -0.04 7.32 7.20 1ijaA1 ILE 65 H 0.15 0.22 0.16 -0.55 8.25 8.23 1ijaA1 ILE 65 HA 0.08 0.13 0.29 -0.75 4.18 3.93 1ijaA1 ILE 65 HB 0.08 -0.02 0.01 -0.04 1.89 1.92 1ijaA1 ILE 65 HG12 0.07 0.07 0.02 -0.04 1.49 1.60 1ijaA1 ILE 65 HG13 0.09 -0.04 0.15 -0.04 1.21 1.36 1ijaA1 ILE 65 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 1ijaA1 ILE 65 HD13 0.06 0.01 0.02 -0.04 0.88 0.92 1ijaA1 ASP 66 H 0.12 -0.00 -0.37 -0.55 8.40 7.60 1ijaA1 ASP 66 HA 0.03 0.17 0.53 -0.75 4.63 4.61 1ijaA1 ASP 66 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 1ijaA1 ASP 66 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 1ijaA1 ARG 67 H 0.09 0.34 -1.05 -0.55 8.46 7.28 1ijaA1 ARG 67 HA 0.04 0.19 0.59 -0.75 4.34 4.40 1ijaA1 ARG 67 HB2 -0.04 -0.02 -0.30 -0.04 1.90 1.50 1ijaA1 ARG 67 HB3 0.10 -0.12 0.12 -0.04 1.80 1.86 1ijaA1 ARG 67 HG2 0.07 -0.03 -0.04 -0.04 1.67 1.63 1ijaA1 ARG 67 HG3 0.10 -0.03 -0.10 -0.04 1.67 1.60 1ijaA1 ARG 67 HD2 -0.01 0.15 0.10 -0.04 3.22 3.42 1ijaA1 ARG 67 HD3 -0.10 -0.05 -0.01 -0.04 3.22 3.02 1ijaA1 PRO 68 HA 0.06 0.03 0.21 -0.51 4.44 4.23 1ijaA1 PRO 68 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 1ijaA1 PRO 68 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1ijaA1 PRO 68 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1ijaA1 PRO 68 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1ijaA1 PRO 68 HD2 0.04 0.12 -0.03 -0.04 3.68 3.77 1ijaA1 PRO 68 HD3 0.04 0.14 -0.24 -0.04 3.65 3.55 1ijaA1 ASN 69 H 0.11 0.37 -1.26 -0.55 8.53 7.21 1ijaA1 ASN 69 HA 0.06 0.20 0.66 -0.75 4.76 4.93 1ijaA1 ASN 69 HB2 0.08 -0.06 0.08 -0.04 2.88 2.94 1ijaA1 ASN 69 HB3 0.05 0.05 0.13 -0.04 2.79 2.98 1ijaA1 ASN 69 HD21 0.05 -0.03 -0.22 -0.04 7.03 6.78 1ijaA1 ASN 69 HD22 0.03 0.01 -0.20 -0.04 7.74 7.54 1ijaA1 TYR 70 H 0.16 0.03 0.00 -0.55 8.29 7.93 1ijaA1 TYR 70 HA 0.06 0.28 0.83 -0.75 4.56 4.98 1ijaA1 TYR 70 HB2 0.14 0.15 -0.00 -0.04 3.06 3.30 1ijaA1 TYR 70 HB3 0.12 -0.19 0.09 -0.04 2.98 2.95 1ijaA1 TYR 70 HD2 0.12 0.02 0.04 -0.04 7.15 7.30 1ijaA1 TYR 70 HE2 0.12 0.06 0.05 -0.04 6.85 7.03 1ijaA1 GLN 71 H -0.28 0.12 0.10 -0.55 8.47 7.87 1ijaA1 GLN 71 HA -0.13 0.12 0.41 -0.75 4.36 4.00 1ijaA1 GLN 71 HB2 0.16 -0.07 0.28 -0.04 2.15 2.48 1ijaA1 GLN 71 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1ijaA1 GLN 71 HG2 -0.24 0.05 0.01 -0.04 2.40 2.18 1ijaA1 GLN 71 HG3 -0.82 -0.03 0.11 -0.04 2.39 1.61 1ijaA1 GLN 71 HE21 -0.10 -0.03 0.02 -0.04 6.97 6.81 1ijaA1 GLN 71 HE22 0.30 0.47 0.17 -0.04 7.69 8.58 1ijaA1 PHE 72 H 0.20 0.62 0.16 -0.55 8.34 8.76 1ijaA1 PHE 72 HA -0.08 0.09 0.59 -0.75 4.62 4.47 1ijaA1 PHE 72 HB2 -0.11 -0.16 -0.13 -0.04 3.15 2.71 1ijaA1 PHE 72 HB3 -0.09 0.01 -0.29 -0.04 3.06 2.65 1ijaA1 PHE 72 HD2 -0.09 -0.03 -0.07 -0.04 7.28 7.05 1ijaA1 PHE 72 HE2 -0.10 -0.01 -0.19 -0.04 7.38 7.04 1ijaA1 PHE 72 HZ -0.33 -0.01 -0.28 -0.04 7.32 6.67 1ijaA1 THR 73 H 0.13 0.07 -0.59 -0.55 8.28 7.35 1ijaA1 THR 73 HA 0.10 0.04 0.30 -0.75 4.39 4.07 1ijaA1 THR 73 HB 0.13 -0.09 -0.03 -0.04 4.32 4.28 1ijaA1 THR 73 HG23 0.09 0.06 -0.41 -0.04 1.22 0.92 1ijaA1 ASN 74 H -0.03 0.19 -0.22 -0.55 8.53 7.93 1ijaA1 ASN 74 HA -0.04 0.14 0.53 -0.75 4.76 4.64 1ijaA1 ASN 74 HB2 -0.07 0.13 0.04 -0.04 2.88 2.94 1ijaA1 ASN 74 HB3 -0.06 -0.03 0.09 -0.04 2.79 2.75 1ijaA1 ASN 74 HD21 -0.01 -0.10 -0.00 -0.04 7.03 6.88 1ijaA1 ASN 74 HD22 0.01 0.56 0.20 -0.04 7.74 8.47 1ijaA1 LEU 75 H -0.33 0.10 -0.49 -0.55 8.37 7.11 1ijaA1 LEU 75 HA -0.42 0.01 0.23 -0.75 4.35 3.42 1ijaA1 LEU 75 HB2 -1.08 0.02 0.02 -0.04 1.64 0.56 1ijaA1 LEU 75 HB3 -1.96 0.11 -0.11 -0.04 1.64 -0.36 1ijaA1 LEU 75 HG -1.43 -0.01 -0.12 -0.04 1.64 0.04 1ijaA1 LEU 75 HD13 -0.99 0.00 -0.24 -0.04 0.93 -0.34 1ijaA1 LEU 75 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.36 1ijaA1 LYS 76 H -0.19 0.24 -0.74 -0.55 8.42 7.17 1ijaA1 LYS 76 HA -0.06 0.01 0.30 -0.75 4.32 3.82 1ijaA1 LYS 76 HB2 0.03 0.06 -0.06 -0.04 1.87 1.86 1ijaA1 LYS 76 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 1ijaA1 LYS 76 HG2 0.21 -0.08 -0.08 -0.04 1.46 1.47 1ijaA1 LYS 76 HG3 0.05 0.23 -0.02 -0.04 1.46 1.68 1ijaA1 LYS 76 HD2 0.13 -0.04 -0.03 -0.04 1.69 1.71 1ijaA1 LYS 76 HD3 0.16 -0.07 -0.04 -0.04 1.68 1.69 1ijaA1 LYS 76 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1ijaA1 LYS 76 HE3 0.07 -0.10 -0.04 -0.04 2.99 2.88 1ijaA1 ALA 77 H -0.10 0.32 -0.43 -0.55 8.40 7.65 1ijaA1 ALA 77 HA -0.02 -0.02 0.43 -0.75 4.34 3.99 1ijaA1 ALA 77 HB3 -0.04 -0.03 0.11 -0.04 1.41 1.41 1ijaA1 ALA 78 H -0.16 0.16 -0.51 -0.55 8.40 7.34 1ijaA1 ALA 78 HA -0.07 -0.05 0.21 -0.75 4.34 3.68 1ijaA1 ALA 78 HB3 -0.19 -0.04 -0.01 -0.04 1.41 1.13 1ijaA1 LYS 79 H -0.03 0.11 0.17 -0.55 8.42 8.12 1ijaA1 LYS 79 HA 0.03 0.13 0.62 -0.75 4.32 4.35 1ijaA1 LYS 79 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.82 1ijaA1 LYS 79 HB3 0.02 -0.10 0.13 -0.04 1.79 1.80 1ijaA1 LYS 79 HG2 0.02 0.18 -0.03 -0.04 1.46 1.59 1ijaA1 LYS 79 HG3 -0.00 0.12 -0.47 -0.04 1.46 1.06 1ijaA1 LYS 79 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 1ijaA1 LYS 79 HD3 0.02 -0.09 0.01 -0.04 1.68 1.58 1ijaA1 LYS 79 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1ijaA1 LYS 79 HE3 0.00 0.15 0.01 -0.04 2.99 3.12 1ijaA1 LYS 80 H 0.04 0.13 0.12 -0.55 8.42 8.16 1ijaA1 LYS 80 HA 0.04 -0.04 0.32 -0.75 4.32 3.88 1ijaA1 LYS 80 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1ijaA1 LYS 80 HB3 0.02 0.07 -0.01 -0.04 1.79 1.82 1ijaA1 LYS 80 HG2 0.02 0.09 -0.07 -0.04 1.46 1.46 1ijaA1 LYS 80 HG3 0.04 -0.15 -0.07 -0.04 1.46 1.24 1ijaA1 LYS 80 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 1ijaA1 LYS 80 HD3 0.02 0.04 -0.10 -0.04 1.68 1.59 1ijaA1 LYS 80 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1ijaA1 LYS 80 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1ijaA1 GLY 81 H 0.02 0.21 0.07 -0.55 8.43 8.18 1ijaA1 GLY 81 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 1ijaA1 GLY 81 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1ijaA1 SER 82 H 0.01 0.34 -0.63 -0.55 8.46 7.64 1ijaA1 SER 82 HA 0.00 -0.01 0.48 -0.75 4.49 4.22 1ijaA1 SER 82 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1ijaA1 SER 82 HB3 -0.02 -0.06 0.20 -0.04 3.93 4.01 1ijaA1 MET 83 H 0.01 0.12 0.35 -0.55 8.47 8.41 1ijaA1 MET 83 HA -0.02 -0.01 0.64 -0.75 4.52 4.37 1ijaA1 MET 83 HB2 -0.15 0.14 0.32 -0.04 2.15 2.43 1ijaA1 MET 83 HB3 -0.02 0.02 0.25 -0.04 2.03 2.24 1ijaA1 MET 83 HG2 0.06 -0.10 0.18 -0.04 2.63 2.73 1ijaA1 MET 83 HG3 0.05 0.02 -0.17 -0.04 2.56 2.42 1ijaA1 MET 83 HE3 -0.06 0.01 0.04 -0.04 2.10 2.05 1ijaA1 VAL 84 H -0.14 0.23 0.28 -0.55 8.24 8.06 1ijaA1 VAL 84 HA 0.07 0.24 0.84 -0.75 4.13 4.53 1ijaA1 VAL 84 HB 0.04 -0.01 0.02 -0.04 2.12 2.14 1ijaA1 VAL 84 HG13 -0.03 0.05 -0.40 -0.04 0.97 0.55 1ijaA1 VAL 84 HG23 0.04 -0.04 -0.22 -0.04 0.95 0.69 1ijaA1 TYR 85 H 0.24 0.34 0.22 -0.55 8.29 8.54 1ijaA1 TYR 85 HA 0.19 0.30 0.96 -0.75 4.56 5.26 1ijaA1 TYR 85 HB2 0.06 -0.03 0.14 -0.04 3.06 3.19 1ijaA1 TYR 85 HB3 0.06 0.04 -0.02 -0.04 2.98 3.02 1ijaA1 TYR 85 HD2 0.04 0.09 -0.14 -0.04 7.15 7.09 1ijaA1 TYR 85 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.70 1ijaA1 PHE 86 H 0.46 0.25 0.01 -0.55 8.34 8.51 1ijaA1 PHE 86 HA 0.13 0.16 0.81 -0.75 4.62 4.97 1ijaA1 PHE 86 HB2 0.12 -0.06 -0.06 -0.04 3.15 3.12 1ijaA1 PHE 86 HB3 0.27 -0.04 0.07 -0.04 3.06 3.33 1ijaA1 PHE 86 HD2 0.10 -0.03 -0.15 -0.04 7.28 7.16 1ijaA1 PHE 86 HE2 0.08 -0.05 -0.14 -0.04 7.38 7.23 1ijaA1 PHE 86 HZ 0.26 -0.02 -0.17 -0.04 7.32 7.35 1ijaA1 LYS 87 H -0.24 0.75 0.37 -0.55 8.42 8.75 1ijaA1 LYS 87 HA -0.05 0.13 0.79 -0.75 4.32 4.43 1ijaA1 LYS 87 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 1ijaA1 LYS 87 HB3 -0.07 -0.14 0.15 -0.04 1.79 1.69 1ijaA1 LYS 87 HG2 -0.05 0.00 -0.24 -0.04 1.46 1.13 1ijaA1 LYS 87 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.38 1ijaA1 LYS 87 HD2 -0.07 -0.02 -0.09 -0.04 1.69 1.48 1ijaA1 LYS 87 HD3 -0.07 -0.03 -0.11 -0.04 1.68 1.43 1ijaA1 LYS 87 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.85 1ijaA1 LYS 87 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.81 1ijaA1 VAL 88 H -0.05 0.73 0.33 -0.55 8.24 8.70 1ijaA1 VAL 88 HA -0.09 0.16 0.84 -0.75 4.13 4.28 1ijaA1 VAL 88 HB 0.09 -0.04 0.07 -0.04 2.12 2.19 1ijaA1 VAL 88 HG13 0.06 0.06 -0.32 -0.04 0.97 0.73 1ijaA1 VAL 88 HG23 0.07 0.03 -0.01 -0.04 0.95 1.01 1ijaA1 GLY 89 H 0.01 0.26 0.14 -0.55 8.43 8.29 1ijaA1 GLY 89 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1ijaA1 GLY 89 HA3 0.02 -0.05 0.41 -0.51 4.01 3.89 1ijaA1 ASN 90 H 0.01 0.09 0.18 -0.55 8.53 8.27 1ijaA1 ASN 90 HA -0.00 0.17 0.82 -0.75 4.76 5.00 1ijaA1 ASN 90 HB2 0.01 -0.02 0.20 -0.04 2.88 3.02 1ijaA1 ASN 90 HB3 0.00 -0.00 0.20 -0.04 2.79 2.94 1ijaA1 ASN 90 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1ijaA1 ASN 90 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1ijaA1 GLU 91 H 0.00 0.45 -0.15 -0.55 8.60 8.36 1ijaA1 GLU 91 HA 0.01 0.05 0.51 -0.75 4.29 4.10 1ijaA1 GLU 91 HB2 0.02 0.12 -0.07 -0.04 2.09 2.11 1ijaA1 GLU 91 HB3 0.03 0.00 -0.06 -0.04 1.99 1.92 1ijaA1 GLU 91 HG2 0.04 -0.01 -0.24 -0.04 2.34 2.09 1ijaA1 GLU 91 HG3 0.02 -0.05 0.12 -0.04 2.34 2.39 1ijaA1 THR 92 H 0.03 0.19 0.13 -0.55 8.28 8.09 1ijaA1 THR 92 HA 0.07 0.22 0.98 -0.75 4.39 4.90 1ijaA1 THR 92 HB 0.03 -0.04 -0.16 -0.04 4.32 4.11 1ijaA1 THR 92 HG23 0.07 -0.01 0.01 -0.04 1.22 1.25 1ijaA1 ARG 93 H 0.16 0.50 0.22 -0.55 8.46 8.79 1ijaA1 ARG 93 HA -0.00 0.16 0.79 -0.75 4.34 4.53 1ijaA1 ARG 93 HB2 -0.21 -0.01 0.06 -0.04 1.90 1.70 1ijaA1 ARG 93 HB3 -0.01 0.02 0.08 -0.04 1.80 1.84 1ijaA1 ARG 93 HG2 0.34 0.14 0.19 -0.04 1.67 2.29 1ijaA1 ARG 93 HG3 0.34 -0.00 -0.02 -0.04 1.67 1.95 1ijaA1 ARG 93 HD2 0.10 -0.13 -0.20 -0.04 3.22 2.96 1ijaA1 ARG 93 HD3 0.20 0.10 -0.04 -0.04 3.22 3.43 1ijaA1 LYS 94 H -0.32 0.20 0.22 -0.55 8.42 7.96 1ijaA1 LYS 94 HA -0.20 0.27 0.92 -0.75 4.32 4.55 1ijaA1 LYS 94 HB2 -0.42 0.06 0.16 -0.04 1.87 1.62 1ijaA1 LYS 94 HB3 -0.15 0.05 -0.10 -0.04 1.79 1.55 1ijaA1 LYS 94 HG2 -0.16 -0.09 0.11 -0.04 1.46 1.28 1ijaA1 LYS 94 HG3 -0.18 -0.04 -0.14 -0.04 1.46 1.07 1ijaA1 LYS 94 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1ijaA1 LYS 94 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1ijaA1 LYS 94 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1ijaA1 LYS 94 HE3 0.09 0.05 -0.08 -0.04 2.99 3.01 1ijaA1 TYR 95 H -0.04 0.34 0.27 -0.55 8.29 8.31 1ijaA1 TYR 95 HA -0.06 0.16 0.71 -0.75 4.56 4.61 1ijaA1 TYR 95 HB2 -0.07 -0.03 -0.16 -0.04 3.06 2.76 1ijaA1 TYR 95 HB3 -0.04 -0.05 -0.17 -0.04 2.98 2.67 1ijaA1 TYR 95 HD2 -0.05 -0.01 -0.36 -0.04 7.15 6.69 1ijaA1 TYR 95 HE2 0.04 -0.02 -0.26 -0.04 6.85 6.57 1ijaA1 LYS 96 H 0.10 0.32 0.05 -0.55 8.42 8.34 1ijaA1 LYS 96 HA 0.01 0.12 0.75 -0.75 4.32 4.45 1ijaA1 LYS 96 HB2 -0.01 0.00 -0.11 -0.04 1.87 1.71 1ijaA1 LYS 96 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1ijaA1 LYS 96 HG2 0.01 0.12 -0.21 -0.04 1.46 1.34 1ijaA1 LYS 96 HG3 0.00 0.06 0.00 -0.04 1.46 1.48 1ijaA1 LYS 96 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1ijaA1 LYS 96 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1ijaA1 LYS 96 HE2 0.00 0.07 0.06 -0.04 2.99 3.08 1ijaA1 LYS 96 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1ijaA1 MET 97 H 0.01 0.38 -0.17 -0.55 8.47 8.15 1ijaA1 MET 97 HA 0.03 0.02 0.40 -0.75 4.52 4.22 1ijaA1 MET 97 HB2 0.01 0.11 0.07 -0.04 2.15 2.30 1ijaA1 MET 97 HB3 0.03 -0.17 0.01 -0.04 2.03 1.86 1ijaA1 MET 97 HG2 0.02 0.03 -0.11 -0.04 2.63 2.53 1ijaA1 MET 97 HG3 0.05 0.00 -0.15 -0.04 2.56 2.43 1ijaA1 MET 97 HE3 -0.06 -0.02 -0.17 -0.04 2.10 1.81 1ijaA1 THR 98 H 0.03 0.29 0.39 -0.55 8.28 8.45 1ijaA1 THR 98 HA 0.02 0.07 0.65 -0.75 4.39 4.37 1ijaA1 THR 98 HB 0.01 -0.03 0.21 -0.04 4.32 4.47 1ijaA1 THR 98 HG23 0.02 0.05 -0.12 -0.04 1.22 1.12 1ijaA1 SER 99 H 0.04 0.07 0.12 -0.55 8.46 8.14 1ijaA1 SER 99 HA 0.01 0.08 0.52 -0.75 4.49 4.34 1ijaA1 SER 99 HB2 0.01 0.12 0.11 -0.04 3.95 4.15 1ijaA1 SER 99 HB3 0.01 -0.04 -0.22 -0.04 3.93 3.64 1ijaA1 ILE 100 H 0.03 0.14 0.12 -0.55 8.25 7.99 1ijaA1 ILE 100 HA 0.06 -0.01 0.75 -0.75 4.18 4.22 1ijaA1 ILE 100 HB 0.03 0.03 0.16 -0.04 1.89 2.07 1ijaA1 ILE 100 HG12 0.06 -0.08 0.05 -0.04 1.49 1.48 1ijaA1 ILE 100 HG13 0.09 0.04 0.02 -0.04 1.21 1.32 1ijaA1 ILE 100 HG23 0.06 0.01 -0.02 -0.04 0.93 0.94 1ijaA1 ILE 100 HD13 0.20 0.01 -0.10 -0.04 0.88 0.95 1ijaA1 ARG 101 H -0.16 0.24 0.36 -0.55 8.46 8.35 1ijaA1 ARG 101 HA -0.08 0.14 0.80 -0.75 4.34 4.46 1ijaA1 ARG 101 HB2 -0.11 0.02 -0.13 -0.04 1.90 1.63 1ijaA1 ARG 101 HB3 -0.10 0.08 -0.06 -0.04 1.80 1.67 1ijaA1 ARG 101 HG2 -0.05 -0.06 -0.20 -0.04 1.67 1.31 1ijaA1 ARG 101 HG3 -0.05 -0.00 -0.11 -0.04 1.67 1.48 1ijaA1 ARG 101 HD2 -0.03 -0.07 -0.56 -0.04 3.22 2.52 1ijaA1 ARG 101 HD3 -0.02 0.00 -0.21 -0.04 3.22 2.95 1ijaA1 ASP 102 H -0.41 0.06 0.30 -0.55 8.40 7.80 1ijaA1 ASP 102 HA -0.39 -0.27 0.46 -0.75 4.63 3.68 1ijaA1 ASP 102 HB2 -0.21 0.02 0.07 -0.04 2.71 2.55 1ijaA1 ASP 102 HB3 -1.33 0.01 0.08 -0.04 2.70 1.43 1ijaA1 VAL 103 H -0.11 -0.17 -1.27 -0.55 8.24 6.14 1ijaA1 VAL 103 HA -0.04 -0.00 0.29 -0.75 4.13 3.63 1ijaA1 VAL 103 HB -0.04 0.01 0.13 -0.04 2.12 2.18 1ijaA1 VAL 103 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 1ijaA1 VAL 103 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 1ijaA1 LYS 104 H -0.04 0.00 0.06 -0.55 8.42 7.89 1ijaA1 LYS 104 HA -0.03 0.09 0.49 -0.75 4.32 4.12 1ijaA1 LYS 104 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.81 1ijaA1 LYS 104 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.79 1ijaA1 LYS 104 HG2 -0.04 -0.07 0.10 -0.04 1.46 1.42 1ijaA1 LYS 104 HG3 -0.04 0.04 -0.29 -0.04 1.46 1.13 1ijaA1 LYS 104 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1ijaA1 LYS 104 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.62 1ijaA1 LYS 104 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1ijaA1 LYS 104 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 1ijaA1 PRO 105 HA -0.07 0.17 0.37 -0.51 4.44 4.40 1ijaA1 PRO 105 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.21 1ijaA1 PRO 105 HB3 -0.05 0.08 0.12 -0.04 2.02 2.13 1ijaA1 PRO 105 HG2 -0.03 -0.05 0.11 -0.04 2.03 2.02 1ijaA1 PRO 105 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 1ijaA1 PRO 105 HD2 -0.03 0.00 0.24 -0.04 3.68 3.85 1ijaA1 PRO 105 HD3 -0.04 0.26 0.26 -0.04 3.65 4.09 1ijaA1 THR 106 H -0.03 0.09 -0.15 -0.55 8.28 7.64 1ijaA1 THR 106 HA -0.03 0.10 0.61 -0.75 4.39 4.31 1ijaA1 THR 106 HB -0.02 -0.00 0.05 -0.04 4.32 4.31 1ijaA1 THR 106 HG23 -0.02 0.01 0.02 -0.04 1.22 1.18 1ijaA1 ASP 107 H -0.03 0.35 0.16 -0.55 8.40 8.33 1ijaA1 ASP 107 HA -0.02 0.16 0.75 -0.75 4.63 4.77 1ijaA1 ASP 107 HB2 -0.03 -0.06 -0.07 -0.04 2.71 2.51 1ijaA1 ASP 107 HB3 -0.04 0.12 -0.17 -0.04 2.70 2.57 1ijaA1 VAL 108 H -0.02 0.21 0.06 -0.55 8.24 7.94 1ijaA1 VAL 108 HA -0.02 0.06 0.41 -0.75 4.13 3.83 1ijaA1 VAL 108 HB -0.01 0.00 0.21 -0.04 2.12 2.27 1ijaA1 VAL 108 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1ijaA1 VAL 108 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 1ijaA1 GLY 109 H -0.03 0.94 -0.44 -0.55 8.43 8.36 1ijaA1 GLY 109 HA2 -0.02 -0.03 0.46 -0.51 4.01 3.90 1ijaA1 GLY 109 HA3 -0.02 0.09 0.18 -0.51 4.01 3.74 1ijaA1 VAL 110 H -0.02 0.15 0.18 -0.55 8.24 8.00 1ijaA1 VAL 110 HA -0.04 0.20 0.47 -0.75 4.13 4.01 1ijaA1 VAL 110 HB -0.02 -0.09 0.07 -0.04 2.12 2.04 1ijaA1 VAL 110 HG13 -0.02 0.03 0.06 -0.04 0.97 1.00 1ijaA1 VAL 110 HG23 -0.02 0.03 0.18 -0.04 0.95 1.09 1ijaA1 LEU 111 H -0.02 -0.27 -0.23 -0.55 8.37 7.31 1ijaA1 LEU 111 HA -0.02 0.28 0.63 -0.75 4.35 4.49 1ijaA1 LEU 111 HB2 -0.02 -0.13 -0.03 -0.04 1.64 1.42 1ijaA1 LEU 111 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 1ijaA1 LEU 111 HG -0.01 0.11 -0.59 -0.04 1.64 1.10 1ijaA1 LEU 111 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1ijaA1 LEU 111 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.85 1ijaA1 ASP 112 H -0.02 -0.12 0.00 -0.55 8.40 7.72 1ijaA1 ASP 112 HA -0.01 -0.02 0.31 -0.75 4.63 4.15 1ijaA1 ASP 112 HB2 -0.02 -0.02 -0.09 -0.04 2.71 2.54 1ijaA1 ASP 112 HB3 -0.02 0.21 -0.12 -0.04 2.70 2.73 1ijaA1 GLU 113 H -0.02 -0.05 -0.32 -0.55 8.60 7.66 1ijaA1 GLU 113 HA -0.02 0.26 0.69 -0.75 4.29 4.47 1ijaA1 GLU 113 HB2 -0.03 0.13 -0.11 -0.04 2.09 2.04 1ijaA1 GLU 113 HB3 -0.02 -0.10 -0.12 -0.04 1.99 1.71 1ijaA1 GLU 113 HG2 -0.02 -0.01 -0.21 -0.04 2.34 2.06 1ijaA1 GLU 113 HG3 -0.03 0.00 0.07 -0.04 2.34 2.35 1ijaA1 GLN 114 H -0.01 -0.18 -0.02 -0.55 8.47 7.71 1ijaA1 GLN 114 HA -0.01 0.26 0.74 -0.75 4.36 4.59 1ijaA1 GLN 114 HB2 -0.01 -0.08 0.00 -0.04 2.15 2.02 1ijaA1 GLN 114 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1ijaA1 GLN 114 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 1ijaA1 GLN 114 HG3 -0.01 0.12 -0.12 -0.04 2.39 2.34 1ijaA1 GLN 114 HE21 -0.01 -0.02 -0.13 -0.04 6.97 6.77 1ijaA1 GLN 114 HE22 -0.01 0.13 -0.18 -0.04 7.69 7.59 1ijaA1 LYS 115 H -0.01 -0.16 -0.35 -0.55 8.42 7.34 1ijaA1 LYS 115 HA -0.01 0.10 0.30 -0.75 4.32 3.95 1ijaA1 LYS 115 HB2 -0.01 0.12 -0.07 -0.04 1.87 1.87 1ijaA1 LYS 115 HB3 -0.01 -0.15 0.14 -0.04 1.79 1.73 1ijaA1 LYS 115 HG2 -0.01 -0.19 -0.01 -0.04 1.46 1.21 1ijaA1 LYS 115 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 1ijaA1 LYS 115 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1ijaA1 LYS 115 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1ijaA1 LYS 115 HE2 -0.01 0.08 0.07 -0.04 2.99 3.09 1ijaA1 LYS 115 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 1ijaA1 GLY 116 H -0.00 0.06 0.01 -0.55 8.43 7.94 1ijaA1 GLY 116 HA2 -0.00 0.18 0.44 -0.51 4.01 4.11 1ijaA1 GLY 116 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1ijaA1 LYS 117 H -0.00 0.06 -0.07 -0.55 8.42 7.84 1ijaA1 LYS 117 HA 0.00 0.17 0.73 -0.75 4.32 4.46 1ijaA1 LYS 117 HB2 0.00 -0.02 0.22 -0.04 1.87 2.04 1ijaA1 LYS 117 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1ijaA1 LYS 117 HG2 -0.00 -0.17 0.07 -0.04 1.46 1.32 1ijaA1 LYS 117 HG3 0.00 0.31 0.08 -0.04 1.46 1.81 1ijaA1 LYS 117 HD2 0.00 0.06 0.04 -0.04 1.69 1.75 1ijaA1 LYS 117 HD3 0.01 0.02 0.09 -0.04 1.68 1.76 1ijaA1 LYS 117 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1ijaA1 LYS 117 HE3 -0.00 -0.09 0.03 -0.04 2.99 2.89 1ijaA1 ASP 118 H 0.01 0.12 0.17 -0.55 8.40 8.15 1ijaA1 ASP 118 HA 0.01 0.18 0.86 -0.75 4.63 4.92 1ijaA1 ASP 118 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 1ijaA1 ASP 118 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 1ijaA1 LYS 119 H 0.01 0.05 0.18 -0.55 8.42 8.11 1ijaA1 LYS 119 HA 0.03 0.28 0.49 -0.75 4.32 4.36 1ijaA1 LYS 119 HB2 0.04 -0.10 0.15 -0.04 1.87 1.92 1ijaA1 LYS 119 HB3 0.11 0.03 0.04 -0.04 1.79 1.93 1ijaA1 LYS 119 HG2 0.03 0.06 0.09 -0.04 1.46 1.59 1ijaA1 LYS 119 HG3 0.02 -0.04 0.13 -0.04 1.46 1.53 1ijaA1 LYS 119 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 1ijaA1 LYS 119 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1ijaA1 LYS 119 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 1ijaA1 LYS 119 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1ijaA1 GLN 120 H 0.03 0.45 0.36 -0.55 8.47 8.77 1ijaA1 GLN 120 HA 0.06 0.03 0.71 -0.75 4.36 4.40 1ijaA1 GLN 120 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.12 1ijaA1 GLN 120 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1ijaA1 GLN 120 HG2 -0.00 0.17 0.13 -0.04 2.40 2.65 1ijaA1 GLN 120 HG3 -0.02 -0.13 0.06 -0.04 2.39 2.25 1ijaA1 GLN 120 HE21 -0.00 0.05 -0.20 -0.04 6.97 6.77 1ijaA1 GLN 120 HE22 -0.01 -0.27 -0.14 -0.04 7.69 7.24 1ijaA1 LEU 121 H -0.06 0.28 0.08 -0.55 8.37 8.13 1ijaA1 LEU 121 HA -0.21 0.25 0.96 -0.75 4.35 4.60 1ijaA1 LEU 121 HB2 -0.75 -0.03 -0.17 -0.04 1.64 0.65 1ijaA1 LEU 121 HB3 -0.27 -0.12 0.07 -0.04 1.64 1.28 1ijaA1 LEU 121 HG -0.21 0.11 -0.29 -0.04 1.64 1.21 1ijaA1 LEU 121 HD13 -0.49 0.04 -0.06 -0.04 0.93 0.37 1ijaA1 LEU 121 HD23 -0.37 -0.03 -0.19 -0.04 0.89 0.27 1ijaA1 THR 122 H -0.08 0.49 0.13 -0.55 8.28 8.26 1ijaA1 THR 122 HA -0.00 0.11 0.84 -0.75 4.39 4.59 1ijaA1 THR 122 HB -0.03 -0.09 0.06 -0.04 4.32 4.21 1ijaA1 THR 122 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 1ijaA1 LEU 123 H 0.09 0.71 0.46 -0.55 8.37 9.09 1ijaA1 LEU 123 HA 0.08 0.07 0.86 -0.75 4.35 4.61 1ijaA1 LEU 123 HB2 0.39 0.02 0.20 -0.04 1.64 2.21 1ijaA1 LEU 123 HB3 0.51 -0.01 -0.06 -0.04 1.64 2.04 1ijaA1 LEU 123 HG 0.10 -0.01 -0.13 -0.04 1.64 1.57 1ijaA1 LEU 123 HD13 0.01 -0.00 -0.38 -0.04 0.93 0.51 1ijaA1 LEU 123 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1ijaA1 ILE 124 H -0.10 0.21 0.22 -0.55 8.25 8.03 1ijaA1 ILE 124 HA -0.18 0.26 0.90 -0.75 4.18 4.41 1ijaA1 ILE 124 HB -0.21 0.03 0.20 -0.04 1.89 1.86 1ijaA1 ILE 124 HG12 -0.07 0.11 -0.18 -0.04 1.49 1.32 1ijaA1 ILE 124 HG13 -0.06 -0.10 -0.52 -0.04 1.21 0.50 1ijaA1 ILE 124 HG23 -0.18 0.03 0.06 -0.04 0.93 0.79 1ijaA1 ILE 124 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 1ijaA1 THR 125 H -0.39 0.30 0.20 -0.55 8.28 7.85 1ijaA1 THR 125 HA -1.03 0.18 0.81 -0.75 4.39 3.60 1ijaA1 THR 125 HB -0.32 0.00 0.02 -0.04 4.32 3.98 1ijaA1 THR 125 HG23 -0.25 0.01 -0.04 -0.04 1.22 0.90 1ijaA1 CYS 126 H -0.57 0.27 0.11 -0.55 8.50 7.76 1ijaA1 CYS 126 HA -1.29 0.15 0.66 -0.75 4.58 3.35 1ijaA1 CYS 126 HB2 -1.19 -0.00 -0.32 -0.04 2.97 1.41 1ijaA1 CYS 126 HB3 -2.98 -0.07 -0.14 -0.04 2.97 -0.26 1ijaA1 ASP 127 H 0.02 0.37 0.04 -0.55 8.40 8.29 1ijaA1 ASP 127 HA 0.24 0.07 0.62 -0.75 4.63 4.80 1ijaA1 ASP 127 HB2 0.02 0.00 0.01 -0.04 2.71 2.71 1ijaA1 ASP 127 HB3 -0.14 -0.03 -0.04 -0.04 2.70 2.45 1ijaA1 ASP 128 H 0.30 0.15 0.12 -0.55 8.40 8.42 1ijaA1 ASP 128 HA 0.17 0.06 0.35 -0.75 4.63 4.46 1ijaA1 ASP 128 HB2 0.12 0.08 0.31 -0.04 2.71 3.18 1ijaA1 ASP 128 HB3 0.09 0.02 0.15 -0.04 2.70 2.92 1ijaA1 TYR 129 H 0.27 0.04 -0.07 -0.55 8.29 7.98 1ijaA1 TYR 129 HA -0.29 -0.02 0.44 -0.75 4.56 3.93 1ijaA1 TYR 129 HB2 -1.48 -0.01 -0.04 -0.04 3.06 1.49 1ijaA1 TYR 129 HB3 -0.37 -0.03 0.06 -0.04 2.98 2.60 1ijaA1 TYR 129 HD2 -1.49 -0.07 -0.42 -0.04 7.15 5.12 1ijaA1 TYR 129 HE2 -0.39 0.01 -0.21 -0.04 6.85 6.22 1ijaA1 ASN 130 H -0.50 0.27 0.46 -0.55 8.53 8.22 1ijaA1 ASN 130 HA -0.07 0.10 0.70 -0.75 4.76 4.73 1ijaA1 ASN 130 HB2 -0.09 -0.02 0.17 -0.04 2.88 2.89 1ijaA1 ASN 130 HB3 -0.13 0.09 0.25 -0.04 2.79 2.96 1ijaA1 ASN 130 HD21 -0.09 0.11 0.05 -0.04 7.03 7.06 1ijaA1 ASN 130 HD22 -0.12 -0.00 0.03 -0.04 7.74 7.60 1ijaA1 GLU 131 H -0.00 0.22 0.20 -0.55 8.60 8.47 1ijaA1 GLU 131 HA 0.13 0.15 0.58 -0.75 4.29 4.39 1ijaA1 GLU 131 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1ijaA1 GLU 131 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 1ijaA1 GLU 131 HG2 0.02 -0.02 0.12 -0.04 2.34 2.43 1ijaA1 GLU 131 HG3 0.01 0.02 -0.13 -0.04 2.34 2.19 1ijaA1 LYS 132 H -0.06 -0.03 -0.40 -0.55 8.42 7.37 1ijaA1 LYS 132 HA -0.02 0.15 0.49 -0.75 4.32 4.18 1ijaA1 LYS 132 HB2 -0.05 -0.07 0.10 -0.04 1.87 1.81 1ijaA1 LYS 132 HB3 -0.03 0.07 0.04 -0.04 1.79 1.83 1ijaA1 LYS 132 HG2 -0.04 -0.15 0.09 -0.04 1.46 1.31 1ijaA1 LYS 132 HG3 -0.03 0.06 0.04 -0.04 1.46 1.50 1ijaA1 LYS 132 HD2 -0.02 0.07 0.01 -0.04 1.69 1.71 1ijaA1 LYS 132 HD3 -0.01 -0.05 -0.14 -0.04 1.68 1.44 1ijaA1 LYS 132 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1ijaA1 LYS 132 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1ijaA1 THR 133 H -0.10 0.04 -0.04 -0.55 8.28 7.63 1ijaA1 THR 133 HA -0.04 0.22 0.68 -0.75 4.39 4.49 1ijaA1 THR 133 HB -0.05 0.05 0.04 -0.04 4.32 4.32 1ijaA1 THR 133 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1ijaA1 GLY 134 H -0.11 -0.05 -0.43 -0.55 8.43 7.29 1ijaA1 GLY 134 HA2 0.08 0.02 0.29 -0.51 4.01 3.88 1ijaA1 GLY 134 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1ijaA1 VAL 135 H -0.60 0.22 0.08 -0.55 8.24 7.39 1ijaA1 VAL 135 HA -0.31 0.18 0.65 -0.75 4.13 3.90 1ijaA1 VAL 135 HB -0.18 -0.05 -0.21 -0.04 2.12 1.64 1ijaA1 VAL 135 HG13 -0.01 0.03 0.03 -0.04 0.97 0.98 1ijaA1 VAL 135 HG23 -0.09 0.03 -0.50 -0.04 0.95 0.35 1ijaA1 TRP 136 H -0.01 0.21 0.07 -0.55 7.97 7.70 1ijaA1 TRP 136 HA -0.22 -0.11 0.53 -0.75 4.62 4.06 1ijaA1 TRP 136 HB2 -0.09 0.05 0.16 -0.04 3.23 3.31 1ijaA1 TRP 136 HB3 -0.08 0.12 0.04 -0.04 3.23 3.26 1ijaA1 TRP 136 HD1 0.00 0.04 0.04 -0.04 7.22 7.26 1ijaA1 TRP 136 HE1 0.07 0.16 -0.12 -0.04 10.20 10.27 1ijaA1 TRP 136 HE3 0.01 0.11 -0.30 -0.04 7.59 7.36 1ijaA1 TRP 136 HZ2 0.01 0.01 -0.32 -0.04 7.44 7.10 1ijaA1 TRP 136 HZ3 0.09 -0.18 -0.37 -0.04 7.13 6.63 1ijaA1 TRP 136 HH2 0.09 0.02 -0.14 -0.04 7.19 7.12 1ijaA1 GLU 137 H -0.06 0.08 0.34 -0.55 8.60 8.41 1ijaA1 GLU 137 HA -0.05 -0.05 0.36 -0.75 4.29 3.79 1ijaA1 GLU 137 HB2 -0.01 0.13 0.35 -0.04 2.09 2.52 1ijaA1 GLU 137 HB3 0.05 -0.12 0.32 -0.04 1.99 2.20 1ijaA1 GLU 137 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.30 1ijaA1 GLU 137 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1ijaA1 LYS 138 H 0.08 0.11 0.05 -0.55 8.42 8.11 1ijaA1 LYS 138 HA 0.01 0.11 0.62 -0.75 4.32 4.31 1ijaA1 LYS 138 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 1ijaA1 LYS 138 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1ijaA1 LYS 138 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 1ijaA1 LYS 138 HG3 0.04 -0.03 0.05 -0.04 1.46 1.47 1ijaA1 LYS 138 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1ijaA1 LYS 138 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 1ijaA1 LYS 138 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1ijaA1 LYS 138 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1ijaA1 ARG 139 H -0.02 0.14 0.04 -0.55 8.46 8.06 1ijaA1 ARG 139 HA -0.09 0.11 0.66 -0.75 4.34 4.27 1ijaA1 ARG 139 HB2 -0.03 -0.04 0.12 -0.04 1.90 1.91 1ijaA1 ARG 139 HB3 -0.06 0.01 0.11 -0.04 1.80 1.82 1ijaA1 ARG 139 HG2 0.06 0.07 0.00 -0.04 1.67 1.75 1ijaA1 ARG 139 HG3 0.05 0.23 -0.64 -0.04 1.67 1.27 1ijaA1 ARG 139 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 1ijaA1 ARG 139 HD3 0.12 -0.11 0.03 -0.04 3.22 3.22 1ijaA1 LYS 140 H -0.07 0.04 0.04 -0.55 8.42 7.88 1ijaA1 LYS 140 HA -0.17 0.20 0.59 -0.75 4.32 4.19 1ijaA1 LYS 140 HB2 0.21 -0.04 -0.02 -0.04 1.87 1.98 1ijaA1 LYS 140 HB3 -0.12 0.05 0.12 -0.04 1.79 1.79 1ijaA1 LYS 140 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1ijaA1 LYS 140 HG3 0.03 -0.09 0.05 -0.04 1.46 1.40 1ijaA1 LYS 140 HD2 0.10 -0.03 -0.02 -0.04 1.69 1.69 1ijaA1 LYS 140 HD3 0.25 0.01 -0.02 -0.04 1.68 1.88 1ijaA1 LYS 140 HE2 0.02 0.12 0.04 -0.04 2.99 3.12 1ijaA1 LYS 140 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 1ijaA1 ILE 141 H -0.51 0.15 0.16 -0.55 8.25 7.50 1ijaA1 ILE 141 HA -0.10 0.34 0.87 -0.75 4.18 4.53 1ijaA1 ILE 141 HB -0.10 0.02 0.02 -0.04 1.89 1.78 1ijaA1 ILE 141 HG12 -0.19 0.06 -0.07 -0.04 1.49 1.25 1ijaA1 ILE 141 HG13 -0.23 -0.26 -0.25 -0.04 1.21 0.42 1ijaA1 ILE 141 HG23 -0.10 0.07 -0.11 -0.04 0.93 0.74 1ijaA1 ILE 141 HD13 -0.09 0.05 -0.09 -0.04 0.88 0.72 1ijaA1 PHE 142 H 0.24 0.48 0.28 -0.55 8.34 8.79 1ijaA1 PHE 142 HA 0.01 -0.10 0.88 -0.75 4.62 4.66 1ijaA1 PHE 142 HB2 0.06 0.02 -0.06 -0.04 3.15 3.12 1ijaA1 PHE 142 HB3 0.03 -0.02 0.03 -0.04 3.06 3.05 1ijaA1 PHE 142 HD2 0.11 0.00 -0.17 -0.04 7.28 7.18 1ijaA1 PHE 142 HE2 0.12 0.08 -0.28 -0.04 7.38 7.26 1ijaA1 PHE 142 HZ 0.18 0.01 -0.18 -0.04 7.32 7.28 1ijaA1 VAL 143 H 0.09 0.32 0.25 -0.55 8.24 8.36 1ijaA1 VAL 143 HA 0.04 0.41 1.04 -0.75 4.13 4.86 1ijaA1 VAL 143 HB 0.01 0.02 -0.11 -0.04 2.12 2.00 1ijaA1 VAL 143 HG13 0.01 -0.04 0.04 -0.04 0.97 0.93 1ijaA1 VAL 143 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 1ijaA1 ALA 144 H -0.01 0.36 0.25 -0.55 8.40 8.45 1ijaA1 ALA 144 HA 0.03 -0.00 0.85 -0.75 4.34 4.46 1ijaA1 ALA 144 HB3 0.02 -0.01 -0.30 -0.04 1.41 1.08 1ijaA1 THR 145 H 0.07 0.35 0.14 -0.55 8.28 8.28 1ijaA1 THR 145 HA 0.09 0.21 0.82 -0.75 4.39 4.76 1ijaA1 THR 145 HB 0.03 -0.03 -0.19 -0.04 4.32 4.09 1ijaA1 THR 145 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 1ijaA1 GLU 146 H 0.08 0.37 0.08 -0.55 8.60 8.59 1ijaA1 GLU 146 HA -0.09 0.00 0.45 -0.75 4.29 3.90 1ijaA1 GLU 146 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.11 1ijaA1 GLU 146 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.05 1ijaA1 GLU 146 HG2 -0.06 0.32 -0.10 -0.04 2.34 2.46 1ijaA1 GLU 146 HG3 -0.15 -0.03 0.13 -0.04 2.34 2.24 1ijaA1 VAL 147 H -0.09 0.08 0.16 -0.55 8.24 7.83 1ijaA1 VAL 147 HA -0.02 0.18 0.64 -0.75 4.13 4.18 1ijaA1 VAL 147 HB -0.04 0.09 0.09 -0.04 2.12 2.21 1ijaA1 VAL 147 HG13 -0.01 0.00 0.08 -0.04 0.97 1.00 1ijaA1 VAL 147 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.79 1ijaA1 LYS 148 H -0.02 0.12 0.05 -0.55 8.42 8.02 1ijaA1 LYS 148 HA -0.02 0.23 0.54 -0.75 4.32 4.32 1ijaA1 LYS 148 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1ijaA1 LYS 148 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1ijaA1 LYS 148 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 1ijaA1 LYS 148 HG3 -0.01 -0.04 -0.11 -0.04 1.46 1.27 1ijaA1 LYS 148 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1ijaA1 LYS 148 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1ijaA1 LYS 148 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1ijaA1 LYS 148 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94