============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 6 0.900 80.947 28.122 53.361 -99.200 -91.000 TYR 9 0.840 94.069 34.015 45.864 -99.200 -91.000 PHE 12 1.000 92.165 37.370 38.197 -99.200 -91.000 TRP 17 1.040 90.670 34.351 32.770 -99.200 -91.000 TRP6 17 1.020 89.050 35.369 34.147 -99.200 -91.000 TRP 20 1.040 94.820 39.328 27.241 -99.200 -91.000 TRP6 20 1.020 96.882 39.081 26.073 -99.200 -91.000 TYR 27 0.840 88.590 37.857 42.902 -99.200 -91.000 TYR 30 0.840 86.034 36.051 51.376 -99.200 -91.000 TYR 31 0.840 82.018 28.669 48.613 -99.200 -91.000 PHE 38 1.000 62.702 23.602 57.105 -99.200 -91.000 TYR 43 0.840 75.752 34.721 61.006 -99.200 -91.000 HIS 49 0.900 59.949 35.488 46.774 -99.200 -91.000 HIS 57 0.900 60.433 23.674 51.072 -99.200 -91.000 PHE 58 1.000 56.613 24.369 58.586 -99.200 -91.000 TYR 81 0.840 92.234 45.405 31.224 -99.200 -91.000 PHE 82 1.000 100.421 43.955 29.654 -99.200 -91.000 TYR 93 0.840 86.858 44.011 35.853 -99.200 -91.000 HIS 104 0.900 69.581 36.659 48.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lx5A1 GLN 36 HA 0.01 -0.07 0.23 -0.75 4.36 3.78 1lx5A1 GLN 36 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.15 1lx5A1 GLN 36 HB3 -0.01 -0.02 -0.12 -0.04 2.02 1.83 1lx5A1 GLN 36 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 1lx5A1 GLN 36 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 1lx5A1 GLN 36 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1lx5A1 GLN 36 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1lx5A1 ALA 37 H -0.01 0.07 0.10 -0.55 8.40 8.01 1lx5A1 ALA 37 HA -0.02 0.03 0.44 -0.75 4.34 4.03 1lx5A1 ALA 37 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1lx5A1 CYS 38 H 0.00 0.15 0.17 -0.55 8.50 8.27 1lx5A1 CYS 38 HA 0.02 0.05 0.32 -0.75 4.58 4.22 1lx5A1 CYS 38 HB2 -0.03 0.10 -0.21 -0.04 2.97 2.80 1lx5A1 CYS 38 HB3 -0.00 -0.04 0.06 -0.04 2.97 2.95 1lx5A1 LYS 39 H 0.08 0.71 0.36 -0.55 8.42 9.01 1lx5A1 LYS 39 HA 0.06 0.01 0.60 -0.75 4.32 4.23 1lx5A1 LYS 39 HB2 -0.08 0.05 -0.06 -0.04 1.87 1.75 1lx5A1 LYS 39 HB3 -0.09 -0.02 0.08 -0.04 1.79 1.73 1lx5A1 LYS 39 HG2 0.25 0.04 0.08 -0.04 1.46 1.79 1lx5A1 LYS 39 HG3 0.05 0.03 -0.89 -0.04 1.46 0.61 1lx5A1 LYS 39 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.53 1lx5A1 LYS 39 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.57 1lx5A1 LYS 39 HE2 -0.22 0.01 -0.01 -0.04 2.99 2.73 1lx5A1 LYS 39 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1lx5A1 LYS 40 H -0.06 0.06 0.15 -0.55 8.42 8.02 1lx5A1 LYS 40 HA -0.05 0.12 0.59 -0.75 4.32 4.23 1lx5A1 LYS 40 HB2 -0.12 -0.10 -0.05 -0.04 1.87 1.56 1lx5A1 LYS 40 HB3 -0.13 -0.04 0.12 -0.04 1.79 1.70 1lx5A1 LYS 40 HG2 -0.19 -0.05 -0.30 -0.04 1.46 0.88 1lx5A1 LYS 40 HG3 -0.17 -0.01 -0.05 -0.04 1.46 1.18 1lx5A1 LYS 40 HD2 -0.39 0.16 -0.23 -0.04 1.69 1.20 1lx5A1 LYS 40 HD3 -0.25 -0.03 -0.08 -0.04 1.68 1.28 1lx5A1 LYS 40 HE2 -0.39 -0.08 -0.07 -0.04 2.99 2.41 1lx5A1 LYS 40 HE3 -1.61 -0.05 -0.09 -0.04 2.99 1.21 1lx5A1 HIS 41 H -0.10 0.60 0.39 -0.55 8.41 8.76 1lx5A1 HIS 41 HA -0.08 0.13 0.83 -0.75 4.63 4.76 1lx5A1 HIS 41 HB2 -1.15 0.05 -0.06 -0.04 3.26 2.06 1lx5A1 HIS 41 HB3 -0.17 0.00 -0.09 -0.04 3.20 2.91 1lx5A1 HIS 41 HD2 -0.02 -0.06 -0.05 -0.04 6.97 6.80 1lx5A1 HIS 41 HE1 -0.09 0.23 -0.09 -0.04 7.75 7.76 1lx5A1 GLU 42 H 0.14 0.11 0.12 -0.55 8.60 8.42 1lx5A1 GLU 42 HA 0.28 0.05 0.39 -0.75 4.29 4.25 1lx5A1 GLU 42 HB2 0.08 0.02 0.05 -0.04 2.09 2.20 1lx5A1 GLU 42 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1lx5A1 GLU 42 HG2 0.33 0.03 -0.05 -0.04 2.34 2.61 1lx5A1 GLU 42 HG3 0.12 0.00 0.07 -0.04 2.34 2.49 1lx5A1 LEU 43 H -0.18 0.18 0.12 -0.55 8.37 7.95 1lx5A1 LEU 43 HA 0.02 0.11 0.45 -0.75 4.35 4.17 1lx5A1 LEU 43 HB2 0.22 0.23 -0.08 -0.04 1.64 1.97 1lx5A1 LEU 43 HB3 0.07 -0.15 0.09 -0.04 1.64 1.60 1lx5A1 LEU 43 HG -0.12 0.03 -0.00 -0.04 1.64 1.51 1lx5A1 LEU 43 HD13 -0.18 0.04 -0.08 -0.04 0.93 0.67 1lx5A1 LEU 43 HD23 -0.21 -0.00 -0.47 -0.04 0.89 0.17 1lx5A1 TYR 44 H 0.01 0.21 0.13 -0.55 8.29 8.09 1lx5A1 TYR 44 HA -0.32 0.17 1.27 -0.75 4.56 4.92 1lx5A1 TYR 44 HB2 -0.16 -0.04 0.06 -0.04 3.06 2.88 1lx5A1 TYR 44 HB3 -0.15 -0.02 0.14 -0.04 2.98 2.92 1lx5A1 TYR 44 HD2 -0.15 -0.08 -0.35 -0.04 7.15 6.52 1lx5A1 TYR 44 HE2 -0.07 -0.05 -0.25 -0.04 6.85 6.44 1lx5A1 VAL 45 H -0.91 0.38 0.32 -0.55 8.24 7.49 1lx5A1 VAL 45 HA -0.35 0.26 1.09 -0.75 4.13 4.37 1lx5A1 VAL 45 HB -0.91 -0.05 0.09 -0.04 2.12 1.21 1lx5A1 VAL 45 HG13 -0.46 0.00 -0.10 -0.04 0.97 0.37 1lx5A1 VAL 45 HG23 -0.46 0.03 -0.03 -0.04 0.95 0.44 1lx5A1 SER 46 H -0.27 0.24 0.17 -0.55 8.46 8.05 1lx5A1 SER 46 HA -0.25 0.23 1.20 -0.75 4.49 4.92 1lx5A1 SER 46 HB2 0.14 0.09 0.02 -0.04 3.95 4.16 1lx5A1 SER 46 HB3 -0.03 0.06 0.16 -0.04 3.93 4.08 1lx5A1 PHE 47 H -0.25 0.47 0.21 -0.55 8.34 8.22 1lx5A1 PHE 47 HA -0.23 0.02 0.25 -0.75 4.62 3.91 1lx5A1 PHE 47 HB2 0.10 0.18 -0.03 -0.04 3.15 3.36 1lx5A1 PHE 47 HB3 0.21 -0.01 -0.17 -0.04 3.06 3.05 1lx5A1 PHE 47 HD2 0.07 0.06 -0.25 -0.04 7.28 7.12 1lx5A1 PHE 47 HE2 0.29 0.02 -0.14 -0.04 7.38 7.52 1lx5A1 PHE 47 HZ 0.04 0.02 -0.11 -0.04 7.32 7.23 1lx5A1 ARG 48 H 0.13 0.24 -0.22 -0.55 8.46 8.06 1lx5A1 ARG 48 HA 0.10 0.03 0.42 -0.75 4.34 4.14 1lx5A1 ARG 48 HB2 0.05 -0.06 0.13 -0.04 1.90 1.98 1lx5A1 ARG 48 HB3 0.03 0.07 0.03 -0.04 1.80 1.89 1lx5A1 ARG 48 HG2 0.06 0.03 0.03 -0.04 1.67 1.75 1lx5A1 ARG 48 HG3 0.09 0.03 0.07 -0.04 1.67 1.82 1lx5A1 ARG 48 HD2 0.07 -0.02 0.04 -0.04 3.22 3.27 1lx5A1 ARG 48 HD3 0.04 0.00 0.02 -0.04 3.22 3.25 1lx5A1 ASP 49 H -0.02 0.07 -0.04 -0.55 8.40 7.87 1lx5A1 ASP 49 HA -0.04 0.03 0.28 -0.75 4.63 4.15 1lx5A1 ASP 49 HB2 -0.11 0.06 0.16 -0.04 2.71 2.78 1lx5A1 ASP 49 HB3 -0.09 0.03 0.00 -0.04 2.70 2.60 1lx5A1 LEU 50 H -0.18 0.39 -0.48 -0.55 8.37 7.56 1lx5A1 LEU 50 HA -0.33 0.04 0.39 -0.75 4.35 3.69 1lx5A1 LEU 50 HB2 -0.50 -0.05 0.05 -0.04 1.64 1.10 1lx5A1 LEU 50 HB3 -1.63 -0.05 -0.02 -0.04 1.64 -0.10 1lx5A1 LEU 50 HG -0.47 -0.05 -0.04 -0.04 1.64 1.04 1lx5A1 LEU 50 HD13 -1.04 -0.02 -0.09 -0.04 0.93 -0.26 1lx5A1 LEU 50 HD23 -0.64 0.02 0.08 -0.04 0.89 0.31 1lx5A1 GLY 51 H -0.07 0.98 -0.27 -0.55 8.43 8.51 1lx5A1 GLY 51 HA2 0.03 -0.03 0.37 -0.51 4.01 3.88 1lx5A1 GLY 51 HA3 0.07 0.12 0.77 -0.51 4.01 4.46 1lx5A1 TRP 52 H 0.01 0.23 -0.17 -0.55 7.97 7.49 1lx5A1 TRP 52 HA 0.00 0.11 0.20 -0.75 4.62 4.18 1lx5A1 TRP 52 HB2 0.12 -0.01 0.04 -0.04 3.23 3.34 1lx5A1 TRP 52 HB3 0.00 -0.08 0.14 -0.04 3.23 3.25 1lx5A1 TRP 52 HD1 0.01 -0.03 -0.33 -0.04 7.22 6.83 1lx5A1 TRP 52 HE1 0.03 0.03 -0.01 -0.04 10.20 10.21 1lx5A1 TRP 52 HE3 -0.02 -0.04 -0.05 -0.04 7.59 7.45 1lx5A1 TRP 52 HZ2 0.07 0.02 -0.01 -0.04 7.44 7.48 1lx5A1 TRP 52 HZ3 0.39 -0.01 -0.06 -0.04 7.13 7.41 1lx5A1 TRP 52 HH2 0.15 0.01 -0.03 -0.04 7.19 7.28 1lx5A1 GLN 53 H 0.18 0.26 -0.55 -0.55 8.47 7.81 1lx5A1 GLN 53 HA 0.23 0.04 -0.06 -0.75 4.36 3.81 1lx5A1 GLN 53 HB2 0.14 0.04 0.05 -0.04 2.15 2.34 1lx5A1 GLN 53 HB3 0.14 -0.14 0.03 -0.04 2.02 2.01 1lx5A1 GLN 53 HG2 0.10 0.04 -0.04 -0.04 2.40 2.46 1lx5A1 GLN 53 HG3 0.08 -0.04 0.03 -0.04 2.39 2.42 1lx5A1 GLN 53 HE21 0.05 0.14 0.11 -0.04 6.97 7.23 1lx5A1 GLN 53 HE22 0.06 -0.04 0.04 -0.04 7.69 7.70 1lx5A1 ASP 54 H 0.16 0.13 -0.21 -0.55 8.40 7.93 1lx5A1 ASP 54 HA 0.28 0.16 0.35 -0.75 4.63 4.66 1lx5A1 ASP 54 HB2 0.34 0.01 0.08 -0.04 2.71 3.10 1lx5A1 ASP 54 HB3 0.14 -0.03 0.05 -0.04 2.70 2.83 1lx5A1 TRP 55 H 0.40 0.35 -0.28 -0.55 7.97 7.90 1lx5A1 TRP 55 HA 0.20 0.19 0.89 -0.75 4.62 5.14 1lx5A1 TRP 55 HB2 -0.01 -0.01 0.03 -0.04 3.23 3.20 1lx5A1 TRP 55 HB3 -0.09 -0.02 -0.04 -0.04 3.23 3.04 1lx5A1 TRP 55 HD1 -0.16 -0.02 -0.04 -0.04 7.22 6.96 1lx5A1 TRP 55 HE1 -0.05 -0.05 -0.05 -0.04 10.20 10.00 1lx5A1 TRP 55 HE3 0.08 0.36 -0.70 -0.04 7.59 7.29 1lx5A1 TRP 55 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 1lx5A1 TRP 55 HZ3 -0.04 -0.00 -0.03 -0.04 7.13 7.02 1lx5A1 TRP 55 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.06 1lx5A1 ILE 56 H 0.21 0.27 0.09 -0.55 8.25 8.28 1lx5A1 ILE 56 HA 0.02 0.06 0.80 -0.75 4.18 4.31 1lx5A1 ILE 56 HB -0.07 0.03 0.01 -0.04 1.89 1.81 1lx5A1 ILE 56 HG12 -0.18 -0.01 -0.10 -0.04 1.49 1.17 1lx5A1 ILE 56 HG13 -0.02 0.05 0.04 -0.04 1.21 1.25 1lx5A1 ILE 56 HG23 -0.27 -0.05 -0.12 -0.04 0.93 0.44 1lx5A1 ILE 56 HD13 -1.03 -0.02 -0.07 -0.04 0.88 -0.28 1lx5A1 ILE 57 H -0.08 1.15 0.65 -0.55 8.25 9.41 1lx5A1 ILE 57 HA -0.00 0.17 0.71 -0.75 4.18 4.31 1lx5A1 ILE 57 HB -0.22 0.14 0.04 -0.04 1.89 1.81 1lx5A1 ILE 57 HG12 -0.34 -0.02 -0.06 -0.04 1.49 1.02 1lx5A1 ILE 57 HG13 -0.49 0.06 -0.25 -0.04 1.21 0.48 1lx5A1 ILE 57 HG23 -0.10 -0.04 -0.19 -0.04 0.93 0.56 1lx5A1 ILE 57 HD13 -1.16 -0.03 -0.22 -0.04 0.88 -0.56 1lx5A1 ALA 58 H -0.04 0.33 0.30 -0.55 8.40 8.44 1lx5A1 ALA 58 HA 0.07 -0.02 0.35 -0.75 4.34 3.99 1lx5A1 ALA 58 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 1lx5A1 PRO 59 HA 0.10 0.11 0.35 -0.51 4.44 4.50 1lx5A1 PRO 59 HB2 0.15 0.01 0.23 -0.04 2.28 2.63 1lx5A1 PRO 59 HB3 0.10 0.05 0.15 -0.04 2.02 2.29 1lx5A1 PRO 59 HG2 0.38 -0.08 -0.23 -0.04 2.03 2.06 1lx5A1 PRO 59 HG3 0.17 0.06 0.03 -0.04 2.03 2.24 1lx5A1 PRO 59 HD2 0.21 0.06 0.23 -0.04 3.68 4.13 1lx5A1 PRO 59 HD3 0.06 0.33 0.40 -0.04 3.65 4.40 1lx5A1 GLU 60 H 0.17 0.16 0.18 -0.55 8.60 8.57 1lx5A1 GLU 60 HA 0.25 0.19 0.58 -0.75 4.29 4.55 1lx5A1 GLU 60 HB2 0.14 0.01 0.16 -0.04 2.09 2.35 1lx5A1 GLU 60 HB3 0.15 -0.04 0.10 -0.04 1.99 2.16 1lx5A1 GLU 60 HG2 0.13 -0.01 0.05 -0.04 2.34 2.46 1lx5A1 GLU 60 HG3 0.12 0.08 -0.06 -0.04 2.34 2.44 1lx5A1 GLY 61 H 0.17 0.28 0.01 -0.55 8.43 8.34 1lx5A1 GLY 61 HA2 -0.59 -0.07 0.51 -0.51 4.01 3.35 1lx5A1 GLY 61 HA3 -0.33 0.13 0.40 -0.51 4.01 3.70 1lx5A1 TYR 62 H -1.11 0.43 0.34 -0.55 8.29 7.40 1lx5A1 TYR 62 HA -0.21 0.16 0.95 -0.75 4.56 4.71 1lx5A1 TYR 62 HB2 -0.09 0.02 0.10 -0.04 3.06 3.05 1lx5A1 TYR 62 HB3 -0.13 0.02 -0.32 -0.04 2.98 2.51 1lx5A1 TYR 62 HD2 -0.33 0.04 -0.25 -0.04 7.15 6.57 1lx5A1 TYR 62 HE2 -0.09 0.17 -0.09 -0.04 6.85 6.79 1lx5A1 ALA 63 H 0.08 0.18 0.17 -0.55 8.40 8.28 1lx5A1 ALA 63 HA -0.26 0.06 0.89 -0.75 4.34 4.27 1lx5A1 ALA 63 HB3 -0.12 0.02 0.17 -0.04 1.41 1.44 1lx5A1 ALA 64 H -0.47 0.39 0.44 -0.55 8.40 8.21 1lx5A1 ALA 64 HA 0.11 0.16 0.84 -0.75 4.34 4.69 1lx5A1 ALA 64 HB3 -0.55 -0.00 0.10 -0.04 1.41 0.92 1lx5A1 TYR 65 H -0.14 0.28 0.34 -0.55 8.29 8.22 1lx5A1 TYR 65 HA 0.13 0.05 0.42 -0.75 4.56 4.41 1lx5A1 TYR 65 HB2 0.05 0.38 0.04 -0.04 3.06 3.49 1lx5A1 TYR 65 HB3 0.03 -0.08 0.17 -0.04 2.98 3.06 1lx5A1 TYR 65 HD2 0.04 0.08 -0.31 -0.04 7.15 6.92 1lx5A1 TYR 65 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.73 1lx5A1 TYR 66 H 0.15 0.32 0.31 -0.55 8.29 8.53 1lx5A1 TYR 66 HA 0.06 0.03 0.43 -0.75 4.56 4.32 1lx5A1 TYR 66 HB2 -0.01 -0.00 0.18 -0.04 3.06 3.18 1lx5A1 TYR 66 HB3 0.01 0.14 0.06 -0.04 2.98 3.14 1lx5A1 TYR 66 HD2 -0.03 0.07 -0.28 -0.04 7.15 6.87 1lx5A1 TYR 66 HE2 -0.12 0.09 -0.14 -0.04 6.85 6.64 1lx5A1 CYS 67 H 0.11 0.13 0.16 -0.55 8.50 8.36 1lx5A1 CYS 67 HA -0.06 0.24 0.81 -0.75 4.58 4.81 1lx5A1 CYS 67 HB2 0.00 0.07 -0.06 -0.04 2.97 2.93 1lx5A1 CYS 67 HB3 -0.04 -0.01 -0.30 -0.04 2.97 2.58 1lx5A1 GLU 68 H -0.01 0.39 0.18 -0.55 8.60 8.61 1lx5A1 GLU 68 HA -0.01 0.02 0.38 -0.75 4.29 3.92 1lx5A1 GLU 68 HB2 0.03 0.17 0.20 -0.04 2.09 2.45 1lx5A1 GLU 68 HB3 -0.55 -0.03 -0.24 -0.04 1.99 1.13 1lx5A1 GLU 68 HG2 -0.07 0.04 -0.26 -0.04 2.34 2.00 1lx5A1 GLU 68 HG3 -0.02 -0.14 0.13 -0.04 2.34 2.27 1lx5A1 GLY 69 H -0.01 0.11 0.12 -0.55 8.43 8.11 1lx5A1 GLY 69 HA2 0.02 0.09 0.20 -0.51 4.01 3.82 1lx5A1 GLY 69 HA3 0.03 0.21 0.44 -0.51 4.01 4.18 1lx5A1 GLU 70 H -0.02 1.15 0.33 -0.55 8.60 9.51 1lx5A1 GLU 70 HA -0.06 0.06 0.50 -0.75 4.29 4.03 1lx5A1 GLU 70 HB2 -0.04 0.07 0.11 -0.04 2.09 2.19 1lx5A1 GLU 70 HB3 -0.09 -0.08 -0.10 -0.04 1.99 1.68 1lx5A1 GLU 70 HG2 -0.20 -0.07 -0.05 -0.04 2.34 1.98 1lx5A1 GLU 70 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 1lx5A1 CYS 71 H -0.14 0.19 0.04 -0.55 8.50 8.03 1lx5A1 CYS 71 HA -0.09 0.17 0.94 -0.75 4.58 4.85 1lx5A1 CYS 71 HB2 -0.11 0.14 0.13 -0.04 2.97 3.10 1lx5A1 CYS 71 HB3 -0.10 -0.05 0.20 -0.04 2.97 2.98 1lx5A1 ALA 72 H -0.22 0.15 -0.12 -0.55 8.40 7.66 1lx5A1 ALA 72 HA -0.41 0.34 1.31 -0.75 4.34 4.82 1lx5A1 ALA 72 HB3 -1.58 -0.01 0.01 -0.04 1.41 -0.22 1lx5A1 PHE 73 H -0.58 0.13 0.10 -0.55 8.34 7.44 1lx5A1 PHE 73 HA -0.14 -0.09 0.47 -0.75 4.62 4.11 1lx5A1 PHE 73 HB2 -0.26 0.05 -0.01 -0.04 3.15 2.89 1lx5A1 PHE 73 HB3 -0.32 0.04 0.11 -0.04 3.06 2.86 1lx5A1 PHE 73 HD2 0.08 0.05 0.03 -0.04 7.28 7.40 1lx5A1 PHE 73 HE2 0.19 0.03 -0.00 -0.04 7.38 7.55 1lx5A1 PHE 73 HZ 0.12 0.01 0.00 -0.04 7.32 7.41 1lx5A1 PRO 74 HA -0.04 -0.01 0.38 -0.51 4.44 4.25 1lx5A1 PRO 74 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.22 1lx5A1 PRO 74 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1lx5A1 PRO 74 HG2 -0.01 -0.01 0.20 -0.04 2.03 2.17 1lx5A1 PRO 74 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 1lx5A1 PRO 74 HD2 0.01 0.13 0.41 -0.04 3.68 4.19 1lx5A1 PRO 74 HD3 0.03 0.05 0.06 -0.04 3.65 3.75 1lx5A1 LEU 75 H -0.03 0.02 0.05 -0.55 8.37 7.86 1lx5A1 LEU 75 HA -0.04 0.23 0.33 -0.75 4.35 4.12 1lx5A1 LEU 75 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.48 1lx5A1 LEU 75 HB3 -0.02 -0.09 0.15 -0.04 1.64 1.64 1lx5A1 LEU 75 HG -0.02 0.04 -0.20 -0.04 1.64 1.41 1lx5A1 LEU 75 HD13 -0.08 0.01 -0.31 -0.04 0.93 0.52 1lx5A1 LEU 75 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 1lx5A1 ASN 76 H -0.01 0.17 0.17 -0.55 8.53 8.31 1lx5A1 ASN 76 HA 0.00 0.08 0.17 -0.75 4.76 4.26 1lx5A1 ASN 76 HB2 0.01 -0.25 0.19 -0.04 2.88 2.79 1lx5A1 ASN 76 HB3 -0.00 0.08 0.09 -0.04 2.79 2.92 1lx5A1 ASN 76 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 1lx5A1 ASN 76 HD22 0.01 -0.13 0.00 -0.04 7.74 7.59 1lx5A1 SER 77 H 0.02 0.07 0.11 -0.55 8.46 8.12 1lx5A1 SER 77 HA 0.02 0.03 0.55 -0.75 4.49 4.34 1lx5A1 SER 77 HB2 0.05 -0.03 0.11 -0.04 3.95 4.04 1lx5A1 SER 77 HB3 0.02 0.03 0.14 -0.04 3.93 4.09 1lx5A1 TYR 78 H 0.03 0.11 0.16 -0.55 8.29 8.04 1lx5A1 TYR 78 HA -0.02 0.01 0.38 -0.75 4.56 4.18 1lx5A1 TYR 78 HB2 -0.02 -0.08 -0.12 -0.04 3.06 2.80 1lx5A1 TYR 78 HB3 -0.02 0.25 -0.06 -0.04 2.98 3.11 1lx5A1 TYR 78 HD2 -0.03 0.02 0.09 -0.04 7.15 7.19 1lx5A1 TYR 78 HE2 -0.04 0.03 0.05 -0.04 6.85 6.85 1lx5A1 MET 79 H 0.02 -0.12 -0.26 -0.55 8.47 7.56 1lx5A1 MET 79 HA 0.02 0.20 0.46 -0.75 4.52 4.45 1lx5A1 MET 79 HB2 0.01 0.15 -0.16 -0.04 2.15 2.11 1lx5A1 MET 79 HB3 -0.00 -0.09 0.02 -0.04 2.03 1.92 1lx5A1 MET 79 HG2 0.05 0.21 -0.46 -0.04 2.63 2.39 1lx5A1 MET 79 HG3 -0.00 -0.10 -0.11 -0.04 2.56 2.31 1lx5A1 MET 79 HE3 -0.03 -0.02 0.07 -0.04 2.10 2.07 1lx5A1 ASN 80 H -0.02 -0.19 0.10 -0.55 8.53 7.88 1lx5A1 ASN 80 HA -0.00 -0.00 0.37 -0.75 4.76 4.37 1lx5A1 ASN 80 HB2 -0.01 0.13 -0.04 -0.04 2.88 2.92 1lx5A1 ASN 80 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 1lx5A1 ASN 80 HD21 -0.20 -0.06 -0.04 -0.04 7.03 6.69 1lx5A1 ASN 80 HD22 -0.10 0.33 -0.04 -0.04 7.74 7.89 1lx5A1 ALA 81 H 0.02 0.01 -0.24 -0.55 8.40 7.63 1lx5A1 ALA 81 HA 0.08 0.39 0.87 -0.75 4.34 4.93 1lx5A1 ALA 81 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 1lx5A1 THR 82 H 0.07 0.31 0.21 -0.55 8.28 8.32 1lx5A1 THR 82 HA 0.02 0.24 0.86 -0.75 4.39 4.76 1lx5A1 THR 82 HB 0.03 -0.10 0.12 -0.04 4.32 4.33 1lx5A1 THR 82 HG23 -0.03 0.09 0.04 -0.04 1.22 1.28 1lx5A1 ASN 83 H 0.03 0.25 0.18 -0.55 8.53 8.44 1lx5A1 ASN 83 HA 0.01 0.12 0.32 -0.75 4.76 4.46 1lx5A1 ASN 83 HB2 0.04 -0.00 0.13 -0.04 2.88 3.00 1lx5A1 ASN 83 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 1lx5A1 ASN 83 HD21 0.01 0.05 0.06 -0.04 7.03 7.11 1lx5A1 ASN 83 HD22 0.02 0.00 0.07 -0.04 7.74 7.79 1lx5A1 HIS 84 H 0.11 0.12 -0.22 -0.55 8.41 7.87 1lx5A1 HIS 84 HA 0.01 0.06 0.15 -0.75 4.63 4.10 1lx5A1 HIS 84 HB2 -0.00 0.02 0.09 -0.04 3.26 3.33 1lx5A1 HIS 84 HB3 -0.00 0.00 -0.06 -0.04 3.20 3.10 1lx5A1 HIS 84 HD2 0.01 -0.01 0.05 -0.04 6.97 6.98 1lx5A1 HIS 84 HE1 0.02 0.08 -0.01 -0.04 7.75 7.80 1lx5A1 ALA 85 H 0.05 0.50 -0.86 -0.55 8.40 7.54 1lx5A1 ALA 85 HA -0.01 0.07 0.50 -0.75 4.34 4.15 1lx5A1 ALA 85 HB3 0.06 0.05 -0.00 -0.04 1.41 1.47 1lx5A1 ILE 86 H -0.02 0.56 0.09 -0.55 8.25 8.34 1lx5A1 ILE 86 HA -0.01 0.08 0.43 -0.75 4.18 3.92 1lx5A1 ILE 86 HB -0.01 0.00 0.18 -0.04 1.89 2.02 1lx5A1 ILE 86 HG12 -0.00 0.05 -0.13 -0.04 1.49 1.36 1lx5A1 ILE 86 HG13 0.00 0.17 -0.11 -0.04 1.21 1.23 1lx5A1 ILE 86 HG23 -0.00 -0.00 0.01 -0.04 0.93 0.89 1lx5A1 ILE 86 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1lx5A1 VAL 87 H -0.07 0.51 -0.05 -0.55 8.24 8.09 1lx5A1 VAL 87 HA -0.02 0.02 0.21 -0.75 4.13 3.60 1lx5A1 VAL 87 HB -0.16 0.06 0.10 -0.04 2.12 2.07 1lx5A1 VAL 87 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.73 1lx5A1 VAL 87 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 1lx5A1 GLN 88 H -0.24 0.38 -0.20 -0.55 8.47 7.86 1lx5A1 GLN 88 HA -0.04 -0.04 0.26 -0.75 4.36 3.78 1lx5A1 GLN 88 HB2 -0.33 0.03 0.16 -0.04 2.15 1.96 1lx5A1 GLN 88 HB3 -0.09 0.01 0.08 -0.04 2.02 1.97 1lx5A1 GLN 88 HG2 0.03 0.09 -0.21 -0.04 2.40 2.28 1lx5A1 GLN 88 HG3 0.02 -0.09 0.04 -0.04 2.39 2.31 1lx5A1 GLN 88 HE21 0.06 -0.09 -0.29 -0.04 6.97 6.61 1lx5A1 GLN 88 HE22 0.04 0.90 -0.06 -0.04 7.69 8.52 1lx5A1 THR 89 H -0.02 0.62 -0.16 -0.55 8.28 8.17 1lx5A1 THR 89 HA 0.06 0.04 0.73 -0.75 4.39 4.47 1lx5A1 THR 89 HB 0.01 0.16 0.22 -0.04 4.32 4.68 1lx5A1 THR 89 HG23 0.06 -0.05 -0.12 -0.04 1.22 1.07 1lx5A1 LEU 90 H 0.05 0.64 0.03 -0.55 8.37 8.55 1lx5A1 LEU 90 HA 0.19 -0.01 0.33 -0.75 4.35 4.10 1lx5A1 LEU 90 HB2 0.10 0.01 -0.09 -0.04 1.64 1.62 1lx5A1 LEU 90 HB3 0.17 -0.05 0.08 -0.04 1.64 1.80 1lx5A1 LEU 90 HG 0.06 -0.05 -0.00 -0.04 1.64 1.61 1lx5A1 LEU 90 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1lx5A1 LEU 90 HD23 0.02 0.08 0.00 -0.04 0.89 0.96 1lx5A1 VAL 91 H 0.07 0.76 -0.05 -0.55 8.24 8.47 1lx5A1 VAL 91 HA 0.07 -0.07 0.29 -0.75 4.13 3.66 1lx5A1 VAL 91 HB 0.07 0.15 0.15 -0.04 2.12 2.45 1lx5A1 VAL 91 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.86 1lx5A1 VAL 91 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 1lx5A1 HIS 92 H 0.21 0.68 -0.22 -0.55 8.41 8.54 1lx5A1 HIS 92 HA 0.08 -0.01 0.13 -0.75 4.63 4.08 1lx5A1 HIS 92 HB2 0.11 0.14 0.05 -0.04 3.26 3.52 1lx5A1 HIS 92 HB3 0.22 0.14 0.15 -0.04 3.20 3.66 1lx5A1 HIS 92 HD2 0.49 -0.06 -0.10 -0.04 6.97 7.26 1lx5A1 HIS 92 HE1 0.09 0.02 0.05 -0.04 7.75 7.87 1lx5A1 PHE 93 H 0.40 0.38 -0.28 -0.55 8.34 8.29 1lx5A1 PHE 93 HA -0.05 -0.04 0.26 -0.75 4.62 4.04 1lx5A1 PHE 93 HB2 0.20 -0.06 0.11 -0.04 3.15 3.36 1lx5A1 PHE 93 HB3 0.08 0.07 0.17 -0.04 3.06 3.34 1lx5A1 PHE 93 HD2 -0.19 0.00 0.00 -0.04 7.28 7.05 1lx5A1 PHE 93 HE2 -0.12 -0.03 -0.00 -0.04 7.38 7.19 1lx5A1 PHE 93 HZ -0.06 -0.03 0.00 -0.04 7.32 7.19 1lx5A1 ILE 94 H 0.07 0.54 -0.34 -0.55 8.25 7.98 1lx5A1 ILE 94 HA -0.20 -0.04 0.62 -0.75 4.18 3.80 1lx5A1 ILE 94 HB 0.02 0.28 0.28 -0.04 1.89 2.43 1lx5A1 ILE 94 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 1lx5A1 ILE 94 HG13 0.08 0.04 -0.01 -0.04 1.21 1.29 1lx5A1 ILE 94 HG23 -0.03 -0.07 0.12 -0.04 0.93 0.91 1lx5A1 ILE 94 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.83 1lx5A1 ASN 95 H -0.03 0.13 0.15 -0.55 8.53 8.23 1lx5A1 ASN 95 HA -0.11 0.41 1.11 -0.75 4.76 5.42 1lx5A1 ASN 95 HB2 -0.04 -0.03 0.06 -0.04 2.88 2.84 1lx5A1 ASN 95 HB3 -0.02 -0.07 0.27 -0.04 2.79 2.92 1lx5A1 ASN 95 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 1lx5A1 ASN 95 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.64 1lx5A1 PRO 96 HA -0.72 0.04 0.20 -0.51 4.44 3.46 1lx5A1 PRO 96 HB2 -0.18 -0.06 -0.01 -0.04 2.28 1.98 1lx5A1 PRO 96 HB3 -0.49 0.01 0.06 -0.04 2.02 1.56 1lx5A1 PRO 96 HG2 -0.11 -0.07 -0.11 -0.04 2.03 1.69 1lx5A1 PRO 96 HG3 -0.14 -0.02 0.04 -0.04 2.03 1.87 1lx5A1 PRO 96 HD2 -0.15 0.06 0.46 -0.04 3.68 4.01 1lx5A1 PRO 96 HD3 -0.23 0.27 0.15 -0.04 3.65 3.80 1lx5A1 GLU 97 H -0.07 -0.14 -1.74 -0.55 8.60 6.10 1lx5A1 GLU 97 HA -0.00 0.10 0.64 -0.75 4.29 4.28 1lx5A1 GLU 97 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 1lx5A1 GLU 97 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1lx5A1 GLU 97 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 1lx5A1 GLU 97 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1lx5A1 THR 98 H -0.00 1.25 0.18 -0.55 8.28 9.16 1lx5A1 THR 98 HA 0.03 0.13 0.69 -0.75 4.39 4.48 1lx5A1 THR 98 HB 0.04 -0.21 0.14 -0.04 4.32 4.26 1lx5A1 THR 98 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.12 1lx5A1 VAL 99 H 0.08 0.06 0.04 -0.55 8.24 7.88 1lx5A1 VAL 99 HA 0.08 0.21 1.00 -0.75 4.13 4.68 1lx5A1 VAL 99 HB 0.08 -0.10 0.06 -0.04 2.12 2.11 1lx5A1 VAL 99 HG13 0.12 -0.01 -0.04 -0.04 0.97 1.00 1lx5A1 VAL 99 HG23 0.09 0.08 -0.02 -0.04 0.95 1.06 1lx5A1 PRO 100 HA 0.17 0.11 0.53 -0.51 4.44 4.74 1lx5A1 PRO 100 HB2 0.01 0.17 -0.03 -0.04 2.28 2.40 1lx5A1 PRO 100 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 1lx5A1 PRO 100 HG2 0.05 0.00 -0.11 -0.04 2.03 1.93 1lx5A1 PRO 100 HG3 0.05 -0.00 0.01 -0.04 2.03 2.05 1lx5A1 PRO 100 HD2 0.08 0.01 0.22 -0.04 3.68 3.94 1lx5A1 PRO 100 HD3 0.07 0.18 0.11 -0.04 3.65 3.97 1lx5A1 LYS 101 H -0.22 0.05 0.13 -0.55 8.42 7.82 1lx5A1 LYS 101 HA -0.23 0.12 0.66 -0.75 4.32 4.13 1lx5A1 LYS 101 HB2 -0.17 0.00 -0.01 -0.04 1.87 1.65 1lx5A1 LYS 101 HB3 -0.25 0.07 0.11 -0.04 1.79 1.69 1lx5A1 LYS 101 HG2 -0.88 0.03 0.04 -0.04 1.46 0.61 1lx5A1 LYS 101 HG3 -0.36 -0.04 0.11 -0.04 1.46 1.13 1lx5A1 LYS 101 HD2 -0.23 -0.04 -0.03 -0.04 1.69 1.35 1lx5A1 LYS 101 HD3 -0.29 -0.04 -0.02 -0.04 1.68 1.30 1lx5A1 LYS 101 HE2 0.08 0.03 0.02 -0.04 2.99 3.08 1lx5A1 LYS 101 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1lx5A1 PRO 102 HA 0.03 0.10 0.32 -0.51 4.44 4.37 1lx5A1 PRO 102 HB2 -0.02 -0.02 -0.19 -0.04 2.28 2.02 1lx5A1 PRO 102 HB3 0.05 -0.10 0.03 -0.04 2.02 1.96 1lx5A1 PRO 102 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 1lx5A1 PRO 102 HG3 0.00 -0.03 0.09 -0.04 2.03 2.05 1lx5A1 PRO 102 HD2 -0.11 0.16 0.23 -0.04 3.68 3.92 1lx5A1 PRO 102 HD3 -0.06 0.20 0.16 -0.04 3.65 3.91 1lx5A1 CYS 103 H 0.03 0.30 0.19 -0.55 8.50 8.48 1lx5A1 CYS 103 HA -0.04 0.18 0.84 -0.75 4.58 4.81 1lx5A1 CYS 103 HB2 -0.02 0.05 0.05 -0.04 2.97 3.01 1lx5A1 CYS 103 HB3 -0.00 0.03 -0.01 -0.04 2.97 2.95 1lx5A1 CYS 104 H -0.06 0.16 0.16 -0.55 8.50 8.21 1lx5A1 CYS 104 HA -0.14 0.42 0.53 -0.75 4.58 4.64 1lx5A1 CYS 104 HB2 -0.05 0.14 -0.03 -0.04 2.97 2.99 1lx5A1 CYS 104 HB3 -0.04 -0.06 0.08 -0.04 2.97 2.91 1lx5A1 ALA 105 H -0.29 0.42 0.33 -0.55 8.40 8.32 1lx5A1 ALA 105 HA -0.06 0.04 0.68 -0.75 4.34 4.25 1lx5A1 ALA 105 HB3 -0.18 0.03 -0.30 -0.04 1.41 0.91 1lx5A1 PRO 106 HA -0.01 0.07 0.39 -0.51 4.44 4.37 1lx5A1 PRO 106 HB2 0.07 0.03 -0.09 -0.04 2.28 2.25 1lx5A1 PRO 106 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 1lx5A1 PRO 106 HG2 0.06 0.10 0.01 -0.04 2.03 2.15 1lx5A1 PRO 106 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 1lx5A1 PRO 106 HD2 0.04 0.15 0.12 -0.04 3.68 3.95 1lx5A1 PRO 106 HD3 0.01 0.13 0.23 -0.04 3.65 3.98 1lx5A1 THR 107 H 0.03 0.57 0.37 -0.55 8.28 8.69 1lx5A1 THR 107 HA 0.14 0.16 0.72 -0.75 4.39 4.66 1lx5A1 THR 107 HB 0.09 -0.03 0.04 -0.04 4.32 4.38 1lx5A1 THR 107 HG23 0.15 0.03 -0.39 -0.04 1.22 0.97 1lx5A1 GLN 108 H 0.03 0.16 0.13 -0.55 8.47 8.25 1lx5A1 GLN 108 HA 0.02 0.10 0.74 -0.75 4.36 4.47 1lx5A1 GLN 108 HB2 -0.00 0.07 -0.55 -0.04 2.15 1.62 1lx5A1 GLN 108 HB3 -0.02 -0.16 0.11 -0.04 2.02 1.91 1lx5A1 GLN 108 HG2 -0.01 -0.04 -0.07 -0.04 2.40 2.24 1lx5A1 GLN 108 HG3 0.00 0.04 0.12 -0.04 2.39 2.51 1lx5A1 GLN 108 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1lx5A1 GLN 108 HE22 0.00 0.27 0.05 -0.04 7.69 7.97 1lx5A1 LEU 109 H 0.03 0.27 0.20 -0.55 8.37 8.32 1lx5A1 LEU 109 HA 0.05 0.44 1.16 -0.75 4.35 5.24 1lx5A1 LEU 109 HB2 0.05 -0.05 0.05 -0.04 1.64 1.65 1lx5A1 LEU 109 HB3 0.07 -0.03 -0.10 -0.04 1.64 1.54 1lx5A1 LEU 109 HG 0.05 -0.11 -0.36 -0.04 1.64 1.18 1lx5A1 LEU 109 HD13 0.06 0.04 -0.15 -0.04 0.93 0.84 1lx5A1 LEU 109 HD23 0.07 0.05 -0.26 -0.04 0.89 0.70 1lx5A1 ASN 110 H 0.08 0.62 0.40 -0.55 8.53 9.09 1lx5A1 ASN 110 HA 0.04 0.14 0.94 -0.75 4.76 5.13 1lx5A1 ASN 110 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 1lx5A1 ASN 110 HB3 0.06 0.15 0.04 -0.04 2.79 2.99 1lx5A1 ASN 110 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.96 1lx5A1 ASN 110 HD22 0.06 0.03 -0.04 -0.04 7.74 7.75 1lx5A1 ALA 111 H 0.04 0.12 0.18 -0.55 8.40 8.20 1lx5A1 ALA 111 HA 0.06 0.24 0.80 -0.75 4.34 4.69 1lx5A1 ALA 111 HB3 0.05 -0.04 -0.13 -0.04 1.41 1.25 1lx5A1 ILE 112 H 0.02 0.35 0.28 -0.55 8.25 8.36 1lx5A1 ILE 112 HA -0.00 0.24 0.78 -0.75 4.18 4.44 1lx5A1 ILE 112 HB -0.09 0.01 0.19 -0.04 1.89 1.96 1lx5A1 ILE 112 HG12 -0.18 0.01 0.03 -0.04 1.49 1.31 1lx5A1 ILE 112 HG13 -0.13 -0.09 -0.47 -0.04 1.21 0.48 1lx5A1 ILE 112 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 1lx5A1 ILE 112 HD13 -0.42 0.04 -0.09 -0.04 0.88 0.37 1lx5A1 SER 113 H -0.02 0.16 0.19 -0.55 8.46 8.24 1lx5A1 SER 113 HA -0.01 0.17 1.15 -0.75 4.49 5.06 1lx5A1 SER 113 HB2 -0.02 0.00 -0.03 -0.04 3.95 3.86 1lx5A1 SER 113 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1lx5A1 VAL 114 H -0.07 0.62 0.45 -0.55 8.24 8.68 1lx5A1 VAL 114 HA -0.07 0.22 0.24 -0.75 4.13 3.76 1lx5A1 VAL 114 HB -0.12 0.13 0.39 -0.04 2.12 2.48 1lx5A1 VAL 114 HG13 -0.38 0.02 -0.26 -0.04 0.97 0.31 1lx5A1 VAL 114 HG23 -0.09 -0.03 -0.17 -0.04 0.95 0.62 1lx5A1 LEU 115 H -0.08 0.80 0.40 -0.55 8.37 8.94 1lx5A1 LEU 115 HA -0.22 0.00 1.11 -0.75 4.35 4.49 1lx5A1 LEU 115 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 1lx5A1 LEU 115 HB3 -0.16 -0.11 0.09 -0.04 1.64 1.43 1lx5A1 LEU 115 HG -0.20 -0.01 -0.09 -0.04 1.64 1.29 1lx5A1 LEU 115 HD13 -0.17 -0.04 -0.08 -0.04 0.93 0.59 1lx5A1 LEU 115 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1lx5A1 TYR 116 H -0.56 0.73 0.40 -0.55 8.29 8.31 1lx5A1 TYR 116 HA -0.28 0.15 1.13 -0.75 4.56 4.81 1lx5A1 TYR 116 HB2 -0.13 0.20 0.13 -0.04 3.06 3.21 1lx5A1 TYR 116 HB3 -0.17 -0.12 -0.20 -0.04 2.98 2.45 1lx5A1 TYR 116 HD2 -0.15 0.13 -0.46 -0.04 7.15 6.64 1lx5A1 TYR 116 HE2 -0.01 -0.07 -0.25 -0.04 6.85 6.49 1lx5A1 PHE 117 H 0.05 0.54 0.31 -0.55 8.34 8.69 1lx5A1 PHE 117 HA -0.15 0.27 0.94 -0.75 4.62 4.93 1lx5A1 PHE 117 HB2 -0.62 0.03 0.16 -0.04 3.15 2.68 1lx5A1 PHE 117 HB3 -0.45 0.03 -0.00 -0.04 3.06 2.59 1lx5A1 PHE 117 HD2 -0.15 0.10 -0.13 -0.04 7.28 7.06 1lx5A1 PHE 117 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 1lx5A1 PHE 117 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 1lx5A1 ASP 118 H 0.04 0.34 0.22 -0.55 8.40 8.46 1lx5A1 ASP 118 HA 0.06 0.19 0.67 -0.75 4.63 4.80 1lx5A1 ASP 118 HB2 0.05 -0.01 0.09 -0.04 2.71 2.81 1lx5A1 ASP 118 HB3 0.04 0.13 -0.05 -0.04 2.70 2.78 1lx5A1 ASP 119 H -0.01 0.18 0.14 -0.55 8.40 8.16 1lx5A1 ASP 119 HA -0.01 0.11 0.41 -0.75 4.63 4.39 1lx5A1 ASP 119 HB2 0.00 -0.08 0.10 -0.04 2.71 2.69 1lx5A1 ASP 119 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 1lx5A1 SER 120 H -0.02 0.02 -0.31 -0.55 8.46 7.60 1lx5A1 SER 120 HA -0.03 0.15 0.48 -0.75 4.49 4.34 1lx5A1 SER 120 HB2 -0.02 -0.03 -0.05 -0.04 3.95 3.81 1lx5A1 SER 120 HB3 -0.02 0.05 0.10 -0.04 3.93 4.03 1lx5A1 SER 121 H -0.10 0.92 -0.48 -0.55 8.46 8.25 1lx5A1 SER 121 HA -0.13 0.07 0.31 -0.75 4.49 3.99 1lx5A1 SER 121 HB2 -0.14 -0.03 -0.55 -0.04 3.95 3.20 1lx5A1 SER 121 HB3 -0.10 0.01 0.13 -0.04 3.93 3.92 1lx5A1 ASN 122 H -0.00 -0.12 -0.38 -0.55 8.53 7.49 1lx5A1 ASN 122 HA 0.02 0.14 0.73 -0.75 4.76 4.90 1lx5A1 ASN 122 HB2 -0.03 -0.09 -0.05 -0.04 2.88 2.67 1lx5A1 ASN 122 HB3 -0.03 0.09 0.04 -0.04 2.79 2.85 1lx5A1 ASN 122 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 1lx5A1 ASN 122 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.61 1lx5A1 VAL 123 H -0.02 0.11 0.16 -0.55 8.24 7.94 1lx5A1 VAL 123 HA -0.25 0.22 0.77 -0.75 4.13 4.12 1lx5A1 VAL 123 HB -0.09 -0.05 0.14 -0.04 2.12 2.08 1lx5A1 VAL 123 HG13 -0.23 -0.01 -0.18 -0.04 0.97 0.51 1lx5A1 VAL 123 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.63 1lx5A1 ILE 124 H -0.42 0.68 0.35 -0.55 8.25 8.31 1lx5A1 ILE 124 HA -0.25 0.12 0.86 -0.75 4.18 4.15 1lx5A1 ILE 124 HB -0.40 0.02 -0.25 -0.04 1.89 1.22 1lx5A1 ILE 124 HG12 -0.22 -0.03 0.10 -0.04 1.49 1.30 1lx5A1 ILE 124 HG13 -0.16 0.02 -0.04 -0.04 1.21 0.99 1lx5A1 ILE 124 HG23 -1.42 -0.02 -0.29 -0.04 0.93 -0.85 1lx5A1 ILE 124 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.62 1lx5A1 LEU 125 H -0.21 0.23 0.22 -0.55 8.37 8.07 1lx5A1 LEU 125 HA -0.19 0.38 1.03 -0.75 4.35 4.82 1lx5A1 LEU 125 HB2 -0.12 -0.02 -0.02 -0.04 1.64 1.44 1lx5A1 LEU 125 HB3 -0.09 -0.04 0.15 -0.04 1.64 1.61 1lx5A1 LEU 125 HG -0.04 -0.03 -0.31 -0.04 1.64 1.22 1lx5A1 LEU 125 HD13 -0.07 0.07 -0.04 -0.04 0.93 0.84 1lx5A1 LEU 125 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1lx5A1 LYS 126 H -0.03 0.66 0.44 -0.55 8.42 8.93 1lx5A1 LYS 126 HA 0.04 0.10 0.86 -0.75 4.32 4.56 1lx5A1 LYS 126 HB2 0.10 0.05 -0.18 -0.04 1.87 1.81 1lx5A1 LYS 126 HB3 0.22 -0.01 -0.16 -0.04 1.79 1.80 1lx5A1 LYS 126 HG2 0.93 -0.05 -0.34 -0.04 1.46 1.96 1lx5A1 LYS 126 HG3 0.21 0.07 -0.10 -0.04 1.46 1.59 1lx5A1 LYS 126 HD2 0.15 -0.01 -0.07 -0.04 1.69 1.72 1lx5A1 LYS 126 HD3 0.26 -0.01 -0.11 -0.04 1.68 1.78 1lx5A1 LYS 126 HE2 -0.11 0.10 -0.03 -0.04 2.99 2.91 1lx5A1 LYS 126 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1lx5A1 LYS 127 H 0.09 0.16 0.19 -0.55 8.42 8.30 1lx5A1 LYS 127 HA 0.10 0.24 1.29 -0.75 4.32 5.20 1lx5A1 LYS 127 HB2 0.05 0.06 -0.02 -0.04 1.87 1.92 1lx5A1 LYS 127 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 1lx5A1 LYS 127 HG2 0.05 -0.03 0.08 -0.04 1.46 1.52 1lx5A1 LYS 127 HG3 0.07 -0.02 -0.35 -0.04 1.46 1.12 1lx5A1 LYS 127 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 1lx5A1 LYS 127 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1lx5A1 LYS 127 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.92 1lx5A1 LYS 127 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.84 1lx5A1 TYR 128 H 0.21 0.58 0.30 -0.55 8.29 8.83 1lx5A1 TYR 128 HA 0.01 0.18 1.12 -0.75 4.56 5.12 1lx5A1 TYR 128 HB2 -0.01 -0.06 0.12 -0.04 3.06 3.06 1lx5A1 TYR 128 HB3 0.02 0.15 -0.15 -0.04 2.98 2.95 1lx5A1 TYR 128 HD2 0.03 -0.11 -0.64 -0.04 7.15 6.39 1lx5A1 TYR 128 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.65 1lx5A1 ARG 129 H -0.00 0.16 0.14 -0.55 8.46 8.21 1lx5A1 ARG 129 HA 0.05 -0.04 0.29 -0.75 4.34 3.89 1lx5A1 ARG 129 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1lx5A1 ARG 129 HB3 -0.00 0.05 0.08 -0.04 1.80 1.89 1lx5A1 ARG 129 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 1lx5A1 ARG 129 HG3 0.00 0.01 0.03 -0.04 1.67 1.66 1lx5A1 ARG 129 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1lx5A1 ARG 129 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 1lx5A1 ASN 130 H 0.05 0.06 -0.08 -0.55 8.53 8.01 1lx5A1 ASN 130 HA 0.07 -0.05 0.15 -0.75 4.76 4.17 1lx5A1 ASN 130 HB2 0.06 0.14 0.03 -0.04 2.88 3.07 1lx5A1 ASN 130 HB3 0.06 -0.00 0.04 -0.04 2.79 2.85 1lx5A1 ASN 130 HD21 0.02 -0.00 -0.12 -0.04 7.03 6.88 1lx5A1 ASN 130 HD22 0.03 0.11 -0.30 -0.04 7.74 7.53 1lx5A1 MET 131 H 0.09 0.49 0.16 -0.55 8.47 8.65 1lx5A1 MET 131 HA 0.16 0.20 0.92 -0.75 4.52 5.06 1lx5A1 MET 131 HB2 -0.05 -0.03 -0.02 -0.04 2.15 2.02 1lx5A1 MET 131 HB3 -0.03 0.00 0.06 -0.04 2.03 2.03 1lx5A1 MET 131 HG2 0.12 0.13 -0.62 -0.04 2.63 2.23 1lx5A1 MET 131 HG3 0.06 -0.09 -0.08 -0.04 2.56 2.41 1lx5A1 MET 131 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.96 1lx5A1 VAL 132 H 0.12 0.30 0.28 -0.55 8.24 8.38 1lx5A1 VAL 132 HA 0.27 0.45 1.42 -0.75 4.13 5.52 1lx5A1 VAL 132 HB 0.14 -0.11 0.03 -0.04 2.12 2.14 1lx5A1 VAL 132 HG13 0.25 -0.02 -0.27 -0.04 0.97 0.89 1lx5A1 VAL 132 HG23 0.28 0.03 -0.14 -0.04 0.95 1.08 1lx5A1 VAL 133 H 0.27 0.53 0.23 -0.55 8.24 8.72 1lx5A1 VAL 133 HA 0.07 0.05 0.29 -0.75 4.13 3.79 1lx5A1 VAL 133 HB 0.12 0.03 0.14 -0.04 2.12 2.37 1lx5A1 VAL 133 HG13 -0.02 -0.03 -0.41 -0.04 0.97 0.46 1lx5A1 VAL 133 HG23 0.13 0.02 -0.15 -0.04 0.95 0.91 1lx5A1 ARG 134 H 0.00 1.10 0.66 -0.55 8.46 9.68 1lx5A1 ARG 134 HA -0.09 0.13 0.65 -0.75 4.34 4.27 1lx5A1 ARG 134 HB2 -0.01 -0.04 -0.08 -0.04 1.90 1.72 1lx5A1 ARG 134 HB3 -0.01 -0.05 -0.16 -0.04 1.80 1.54 1lx5A1 ARG 134 HG2 -0.05 0.02 -0.36 -0.04 1.67 1.24 1lx5A1 ARG 134 HG3 -0.04 -0.01 -0.03 -0.04 1.67 1.54 1lx5A1 ARG 134 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1lx5A1 ARG 134 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.04 1lx5A1 ALA 135 H -0.04 0.37 0.29 -0.55 8.40 8.48 1lx5A1 ALA 135 HA -0.12 0.13 0.63 -0.75 4.34 4.23 1lx5A1 ALA 135 HB3 -0.09 0.03 -0.10 -0.04 1.41 1.21 1lx5A1 CYS 136 H -0.12 0.16 0.03 -0.55 8.50 8.02 1lx5A1 CYS 136 HA -0.06 0.07 0.53 -0.75 4.58 4.36 1lx5A1 CYS 136 HB2 -0.08 0.02 -0.27 -0.04 2.97 2.60 1lx5A1 CYS 136 HB3 -0.07 0.01 -0.21 -0.04 2.97 2.65 1lx5A1 GLY 137 H -0.16 0.20 0.11 -0.55 8.43 8.03 1lx5A1 GLY 137 HA2 -0.05 0.00 0.11 -0.51 4.01 3.56 1lx5A1 GLY 137 HA3 -0.01 0.16 0.16 -0.51 4.01 3.81 1lx5A1 CYS 138 H 0.03 0.67 -0.04 -0.55 8.50 8.61 1lx5A1 CYS 138 HA -0.06 0.24 0.94 -0.75 4.58 4.95 1lx5A1 CYS 138 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 1lx5A1 CYS 138 HB3 0.01 -0.01 -0.07 -0.04 2.97 2.86 1lx5A1 HIS 139 H 0.05 0.51 0.04 -0.55 8.41 8.47 1lx5A1 HIS 139 HA 0.04 0.12 0.76 -0.75 4.63 4.79 1lx5A1 HIS 139 HB2 0.02 0.15 0.08 -0.04 3.26 3.47 1lx5A1 HIS 139 HB3 0.02 -0.05 0.04 -0.04 3.20 3.16 1lx5A1 HIS 139 HD2 0.01 -0.06 -0.11 -0.04 6.97 6.77 1lx5A1 HIS 139 HE1 -0.00 -0.05 -0.26 -0.04 7.75 7.39