============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 5.708 16.213 3.628 -99.200 -91.000 TYR 13 0.840 10.898 1.537 -3.073 -99.200 -91.000 PHE 28 1.000 1.830 -10.925 -1.239 -99.200 -91.000 TYR 31 0.840 8.151 -2.594 -3.977 -99.200 -91.000 HIS 36 0.900 4.781 -9.071 -6.314 -99.200 -91.000 PHE 38 1.000 0.104 -9.493 2.344 -99.200 -91.000 TYR 48 0.840 -3.748 4.316 -3.748 -99.200 -91.000 PHE 49 1.000 -10.623 3.932 1.690 -99.200 -91.000 TYR 53 0.840 -16.646 3.642 -0.131 -99.200 -91.000 HIS 56 0.900 -19.619 3.661 6.153 -99.200 -91.000 PHE 90 1.000 -0.248 3.424 9.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sljA5 GLY 30 HA2 -0.15 -0.00 0.10 -0.51 4.01 3.44 1sljA5 GLY 30 HA3 -0.13 -0.02 0.15 -0.51 4.01 3.50 1sljA5 SER 31 H -0.13 0.22 0.08 -0.55 8.46 8.08 1sljA5 SER 31 HA -0.18 0.05 0.45 -0.75 4.49 4.06 1sljA5 SER 31 HB2 -0.05 -0.06 0.00 -0.04 3.95 3.80 1sljA5 SER 31 HB3 -0.07 0.04 0.09 -0.04 3.93 3.95 1sljA5 HIS 32 H -0.08 0.16 0.12 -0.55 8.41 8.07 1sljA5 HIS 32 HA -0.01 0.18 0.67 -0.75 4.63 4.72 1sljA5 HIS 32 HB2 -0.01 -0.06 0.19 -0.04 3.26 3.33 1sljA5 HIS 32 HB3 -0.01 0.10 0.18 -0.04 3.20 3.42 1sljA5 HIS 32 HD2 -0.01 0.02 -0.10 -0.04 6.97 6.83 1sljA5 HIS 32 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.67 1sljA5 MET 33 H 0.00 0.22 -0.51 -0.55 8.47 7.64 1sljA5 MET 33 HA 0.02 0.18 0.77 -0.75 4.52 4.73 1sljA5 MET 33 HB2 -0.00 -0.00 -0.02 -0.04 2.15 2.08 1sljA5 MET 33 HB3 0.00 0.00 0.07 -0.04 2.03 2.06 1sljA5 MET 33 HG2 0.00 0.04 -0.03 -0.04 2.63 2.61 1sljA5 MET 33 HG3 -0.00 -0.08 -0.12 -0.04 2.56 2.31 1sljA5 MET 33 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 1sljA5 LEU 34 H 0.03 0.08 -0.09 -0.55 8.37 7.84 1sljA5 LEU 34 HA 0.00 0.20 0.79 -0.75 4.35 4.59 1sljA5 LEU 34 HB2 0.02 0.07 -0.01 -0.04 1.64 1.68 1sljA5 LEU 34 HB3 0.01 -0.16 0.08 -0.04 1.64 1.53 1sljA5 LEU 34 HG 0.00 0.00 -0.00 -0.04 1.64 1.60 1sljA5 LEU 34 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 1sljA5 LEU 34 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 1sljA5 GLU 35 H -0.00 0.08 0.06 -0.55 8.60 8.19 1sljA5 GLU 35 HA -0.01 0.15 0.30 -0.75 4.29 3.97 1sljA5 GLU 35 HB2 -0.00 -0.17 0.16 -0.04 2.09 2.04 1sljA5 GLU 35 HB3 -0.01 0.11 -0.02 -0.04 1.99 2.02 1sljA5 GLU 35 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.18 1sljA5 GLU 35 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 1sljA5 GLN 36 H 0.02 -0.01 -0.03 -0.55 8.47 7.90 1sljA5 GLN 36 HA 0.03 -0.04 0.30 -0.75 4.36 3.90 1sljA5 GLN 36 HB2 0.13 0.30 0.17 -0.04 2.15 2.71 1sljA5 GLN 36 HB3 0.11 -0.00 0.05 -0.04 2.02 2.13 1sljA5 GLN 36 HG2 0.08 -0.12 -0.66 -0.04 2.40 1.66 1sljA5 GLN 36 HG3 0.17 0.11 -0.19 -0.04 2.39 2.43 1sljA5 GLN 36 HE21 0.02 -0.16 -0.07 -0.04 6.97 6.72 1sljA5 GLN 36 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 1sljA5 LYS 37 H 0.01 0.02 0.04 -0.55 8.42 7.94 1sljA5 LYS 37 HA 0.01 -0.02 0.26 -0.75 4.32 3.81 1sljA5 LYS 37 HB2 0.01 0.27 0.02 -0.04 1.87 2.12 1sljA5 LYS 37 HB3 0.00 -0.01 0.18 -0.04 1.79 1.92 1sljA5 LYS 37 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1sljA5 LYS 37 HG3 0.01 -0.08 -0.20 -0.04 1.46 1.16 1sljA5 LYS 37 HD2 0.01 0.05 -0.06 -0.04 1.69 1.65 1sljA5 LYS 37 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1sljA5 LYS 37 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1sljA5 LYS 37 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1sljA5 LYS 38 H -0.00 -0.03 -0.26 -0.55 8.42 7.58 1sljA5 LYS 38 HA -0.01 0.17 0.82 -0.75 4.32 4.55 1sljA5 LYS 38 HB2 -0.03 0.29 -0.33 -0.04 1.87 1.76 1sljA5 LYS 38 HB3 -0.02 -0.29 -0.18 -0.04 1.79 1.26 1sljA5 LYS 38 HG2 -0.04 0.44 -0.17 -0.04 1.46 1.66 1sljA5 LYS 38 HG3 -0.02 -0.11 -0.00 -0.04 1.46 1.29 1sljA5 LYS 38 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1sljA5 LYS 38 HD3 -0.05 -0.12 -0.07 -0.04 1.68 1.41 1sljA5 LYS 38 HE2 -0.08 -0.05 -0.00 -0.04 2.99 2.82 1sljA5 LYS 38 HE3 -0.06 -0.10 -0.02 -0.04 2.99 2.77 1sljA5 ALA 39 H 0.00 0.14 0.03 -0.55 8.40 8.02 1sljA5 ALA 39 HA 0.01 0.08 0.63 -0.75 4.34 4.31 1sljA5 ALA 39 HB3 0.03 0.05 -0.11 -0.04 1.41 1.34 1sljA5 ASN 40 H 0.00 0.13 0.09 -0.55 8.53 8.20 1sljA5 ASN 40 HA -0.14 0.01 0.29 -0.75 4.76 4.17 1sljA5 ASN 40 HB2 -0.02 -0.01 0.15 -0.04 2.88 2.96 1sljA5 ASN 40 HB3 0.00 -0.04 0.12 -0.04 2.79 2.83 1sljA5 ASN 40 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1sljA5 ASN 40 HD22 -0.05 0.02 0.00 -0.04 7.74 7.67 1sljA5 ILE 41 H -0.23 0.09 0.17 -0.55 8.25 7.74 1sljA5 ILE 41 HA -0.13 0.06 0.58 -0.75 4.18 3.93 1sljA5 ILE 41 HB -0.09 0.07 -0.01 -0.04 1.89 1.83 1sljA5 ILE 41 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.28 1sljA5 ILE 41 HG13 -0.06 0.06 -0.24 -0.04 1.21 0.93 1sljA5 ILE 41 HG23 -0.11 -0.00 -0.05 -0.04 0.93 0.72 1sljA5 ILE 41 HD13 -0.03 -0.02 -0.43 -0.04 0.88 0.36 1sljA5 TYR 42 H -0.03 0.75 0.32 -0.55 8.29 8.77 1sljA5 TYR 42 HA -0.05 0.16 0.89 -0.75 4.56 4.80 1sljA5 TYR 42 HB2 -0.42 0.02 0.01 -0.04 3.06 2.63 1sljA5 TYR 42 HB3 -0.20 -0.01 -0.01 -0.04 2.98 2.72 1sljA5 TYR 42 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 1sljA5 TYR 42 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.80 1sljA5 LYS 43 H 0.11 0.20 0.16 -0.55 8.42 8.34 1sljA5 LYS 43 HA 0.02 0.60 1.07 -0.75 4.32 5.25 1sljA5 LYS 43 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 1sljA5 LYS 43 HB3 0.04 -0.03 0.15 -0.04 1.79 1.91 1sljA5 LYS 43 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 1sljA5 LYS 43 HG3 0.04 -0.00 -0.12 -0.04 1.46 1.33 1sljA5 LYS 43 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 1sljA5 LYS 43 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.56 1sljA5 LYS 43 HE2 0.04 -0.00 -0.09 -0.04 2.99 2.90 1sljA5 LYS 43 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1sljA5 GLY 44 H -0.02 0.37 0.23 -0.55 8.43 8.46 1sljA5 GLY 44 HA2 0.05 0.21 0.78 -0.51 4.01 4.53 1sljA5 GLY 44 HA3 0.07 -0.02 0.10 -0.51 4.01 3.65 1sljA5 LYS 45 H 0.00 0.28 0.16 -0.55 8.42 8.31 1sljA5 LYS 45 HA -0.06 0.50 0.77 -0.75 4.32 4.78 1sljA5 LYS 45 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.81 1sljA5 LYS 45 HB3 -0.02 -0.12 -0.07 -0.04 1.79 1.54 1sljA5 LYS 45 HG2 -0.02 0.14 -0.40 -0.04 1.46 1.14 1sljA5 LYS 45 HG3 -0.01 -0.10 -0.14 -0.04 1.46 1.17 1sljA5 LYS 45 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1sljA5 LYS 45 HD3 -0.01 0.04 0.06 -0.04 1.68 1.73 1sljA5 LYS 45 HE2 0.00 0.06 -0.00 -0.04 2.99 3.00 1sljA5 LYS 45 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1sljA5 ILE 46 H -0.05 0.55 0.23 -0.55 8.25 8.43 1sljA5 ILE 46 HA 0.02 0.17 0.63 -0.75 4.18 4.25 1sljA5 ILE 46 HB -0.04 0.14 -0.02 -0.04 1.89 1.93 1sljA5 ILE 46 HG12 -0.05 -0.06 -0.16 -0.04 1.49 1.18 1sljA5 ILE 46 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.04 1sljA5 ILE 46 HG23 0.02 -0.03 -0.49 -0.04 0.93 0.38 1sljA5 ILE 46 HD13 -0.14 0.01 -0.14 -0.04 0.88 0.57 1sljA5 THR 47 H 0.13 0.64 0.40 -0.55 8.28 8.90 1sljA5 THR 47 HA 0.06 0.17 0.89 -0.75 4.39 4.76 1sljA5 THR 47 HB 0.14 0.01 0.06 -0.04 4.32 4.49 1sljA5 THR 47 HG23 0.03 0.01 -0.18 -0.04 1.22 1.05 1sljA5 ARG 48 H 0.18 0.25 0.27 -0.55 8.46 8.61 1sljA5 ARG 48 HA 0.11 0.16 0.65 -0.75 4.34 4.50 1sljA5 ARG 48 HB2 0.13 0.15 -0.01 -0.04 1.90 2.13 1sljA5 ARG 48 HB3 0.35 -0.06 -0.00 -0.04 1.80 2.05 1sljA5 ARG 48 HG2 0.62 -0.10 -0.18 -0.04 1.67 1.97 1sljA5 ARG 48 HG3 0.22 -0.01 -0.20 -0.04 1.67 1.64 1sljA5 ARG 48 HD2 0.05 0.03 -0.07 -0.04 3.22 3.19 1sljA5 ARG 48 HD3 0.38 0.01 -0.09 -0.04 3.22 3.49 1sljA5 ILE 49 H 0.09 0.27 0.01 -0.55 8.25 8.06 1sljA5 ILE 49 HA 0.07 0.21 0.83 -0.75 4.18 4.53 1sljA5 ILE 49 HB 0.02 0.04 0.06 -0.04 1.89 1.97 1sljA5 ILE 49 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.30 1sljA5 ILE 49 HG13 0.04 -0.17 -0.81 -0.04 1.21 0.23 1sljA5 ILE 49 HG23 -0.01 0.03 -0.35 -0.04 0.93 0.56 1sljA5 ILE 49 HD13 -0.01 0.03 -0.41 -0.04 0.88 0.45 1sljA5 GLU 50 H 0.11 0.39 0.10 -0.55 8.60 8.66 1sljA5 GLU 50 HA 0.05 0.27 0.90 -0.75 4.29 4.77 1sljA5 GLU 50 HB2 0.15 0.06 0.08 -0.04 2.09 2.34 1sljA5 GLU 50 HB3 0.09 -0.13 0.08 -0.04 1.99 1.98 1sljA5 GLU 50 HG2 0.06 0.04 -0.00 -0.04 2.34 2.40 1sljA5 GLU 50 HG3 0.05 0.03 0.08 -0.04 2.34 2.46 1sljA5 PRO 51 HA -0.00 -0.00 0.42 -0.51 4.44 4.34 1sljA5 PRO 51 HB2 0.01 0.07 0.01 -0.04 2.28 2.32 1sljA5 PRO 51 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1sljA5 PRO 51 HG2 0.01 0.08 0.12 -0.04 2.03 2.20 1sljA5 PRO 51 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 1sljA5 PRO 51 HD2 0.02 0.08 0.28 -0.04 3.68 4.02 1sljA5 PRO 51 HD3 0.02 0.53 0.41 -0.04 3.65 4.57 1sljA5 SER 52 H 0.03 0.07 -0.44 -0.55 8.46 7.57 1sljA5 SER 52 HA 0.02 0.13 0.40 -0.75 4.49 4.29 1sljA5 SER 52 HB2 0.02 -0.00 0.06 -0.04 3.95 3.99 1sljA5 SER 52 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.90 1sljA5 LEU 53 H 0.05 0.37 -0.32 -0.55 8.37 7.91 1sljA5 LEU 53 HA 0.05 0.27 0.92 -0.75 4.35 4.84 1sljA5 LEU 53 HB2 0.20 0.01 0.10 -0.04 1.64 1.91 1sljA5 LEU 53 HB3 0.09 0.05 -0.09 -0.04 1.64 1.65 1sljA5 LEU 53 HG 0.11 -0.14 -0.03 -0.04 1.64 1.54 1sljA5 LEU 53 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.05 1sljA5 LEU 53 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 1sljA5 GLU 54 H 0.00 0.18 -0.10 -0.55 8.60 8.14 1sljA5 GLU 54 HA -0.05 -0.04 0.33 -0.75 4.29 3.78 1sljA5 GLU 54 HB2 -0.06 -0.09 0.22 -0.04 2.09 2.11 1sljA5 GLU 54 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 1sljA5 GLU 54 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.20 1sljA5 GLU 54 HG3 -0.01 0.17 -0.80 -0.04 2.34 1.66 1sljA5 ALA 55 H -0.06 0.24 -0.17 -0.55 8.40 7.86 1sljA5 ALA 55 HA -0.32 0.08 0.69 -0.75 4.34 4.04 1sljA5 ALA 55 HB3 -0.89 0.03 -0.20 -0.04 1.41 0.31 1sljA5 ALA 56 H -0.61 0.63 0.21 -0.55 8.40 8.09 1sljA5 ALA 56 HA 0.02 0.14 1.06 -0.75 4.34 4.80 1sljA5 ALA 56 HB3 -0.06 -0.00 -0.05 -0.04 1.41 1.26 1sljA5 PHE 57 H 0.29 0.61 0.34 -0.55 8.34 9.03 1sljA5 PHE 57 HA 0.30 0.33 0.85 -0.75 4.62 5.35 1sljA5 PHE 57 HB2 0.20 -0.10 0.08 -0.04 3.15 3.29 1sljA5 PHE 57 HB3 0.36 -0.00 -0.14 -0.04 3.06 3.24 1sljA5 PHE 57 HD2 0.17 -0.03 -0.15 -0.04 7.28 7.22 1sljA5 PHE 57 HE2 -0.19 0.03 -0.05 -0.04 7.38 7.13 1sljA5 PHE 57 HZ -0.58 0.00 -0.05 -0.04 7.32 6.65 1sljA5 VAL 58 H 0.32 0.51 0.16 -0.55 8.24 8.68 1sljA5 VAL 58 HA 0.07 0.26 0.98 -0.75 4.13 4.69 1sljA5 VAL 58 HB 0.12 0.01 0.03 -0.04 2.12 2.25 1sljA5 VAL 58 HG13 0.10 -0.01 -0.47 -0.04 0.97 0.55 1sljA5 VAL 58 HG23 -0.01 0.01 -0.39 -0.04 0.95 0.52 1sljA5 ASP 59 H -0.07 0.69 0.17 -0.55 8.40 8.64 1sljA5 ASP 59 HA -0.71 0.03 0.85 -0.75 4.63 4.05 1sljA5 ASP 59 HB2 -0.45 0.03 -0.02 -0.04 2.71 2.24 1sljA5 ASP 59 HB3 -0.13 0.06 0.18 -0.04 2.70 2.77 1sljA5 TYR 60 H -0.50 0.17 0.01 -0.55 8.29 7.41 1sljA5 TYR 60 HA -0.08 0.23 0.77 -0.75 4.56 4.73 1sljA5 TYR 60 HB2 -0.09 0.09 0.05 -0.04 3.06 3.07 1sljA5 TYR 60 HB3 -0.07 -0.01 -0.20 -0.04 2.98 2.66 1sljA5 TYR 60 HD2 -0.36 0.03 -0.17 -0.04 7.15 6.60 1sljA5 TYR 60 HE2 -0.35 -0.04 -0.01 -0.04 6.85 6.40 1sljA5 GLY 61 H -0.12 0.17 -0.13 -0.55 8.43 7.80 1sljA5 GLY 61 HA2 -0.11 0.05 0.31 -0.51 4.01 3.75 1sljA5 GLY 61 HA3 -0.09 0.10 0.54 -0.51 4.01 4.04 1sljA5 ALA 62 H -0.31 0.04 -0.06 -0.55 8.40 7.52 1sljA5 ALA 62 HA -0.37 0.29 0.75 -0.75 4.34 4.26 1sljA5 ALA 62 HB3 -0.88 -0.01 -0.01 -0.04 1.41 0.47 1sljA5 GLU 63 H -0.12 0.07 0.15 -0.55 8.60 8.16 1sljA5 GLU 63 HA -0.05 0.25 0.67 -0.75 4.29 4.41 1sljA5 GLU 63 HB2 -0.05 0.04 0.09 -0.04 2.09 2.13 1sljA5 GLU 63 HB3 -0.03 -0.09 0.15 -0.04 1.99 1.98 1sljA5 GLU 63 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.28 1sljA5 GLU 63 HG3 -0.04 0.03 -0.08 -0.04 2.34 2.21 1sljA5 ARG 64 H -0.00 0.01 0.13 -0.55 8.46 8.05 1sljA5 ARG 64 HA -0.11 0.30 0.93 -0.75 4.34 4.70 1sljA5 ARG 64 HB2 -0.05 0.08 0.14 -0.04 1.90 2.04 1sljA5 ARG 64 HB3 -0.01 -0.08 0.03 -0.04 1.80 1.70 1sljA5 ARG 64 HG2 0.09 -0.23 0.04 -0.04 1.67 1.53 1sljA5 ARG 64 HG3 0.15 0.25 -0.02 -0.04 1.67 2.02 1sljA5 ARG 64 HD2 0.04 -0.20 0.02 -0.04 3.22 3.04 1sljA5 ARG 64 HD3 0.09 0.29 0.08 -0.04 3.22 3.64 1sljA5 HIS 65 H 0.09 -0.16 -0.31 -0.55 8.41 7.48 1sljA5 HIS 65 HA -0.04 -0.03 0.33 -0.75 4.63 4.13 1sljA5 HIS 65 HB2 0.03 0.33 -0.02 -0.04 3.26 3.55 1sljA5 HIS 65 HB3 0.33 -0.11 -0.12 -0.04 3.20 3.26 1sljA5 HIS 65 HD2 -0.12 -0.03 -0.38 -0.04 6.97 6.40 1sljA5 HIS 65 HE1 -0.03 0.02 -0.14 -0.04 7.75 7.56 1sljA5 GLY 66 H 0.36 0.41 0.21 -0.55 8.43 8.86 1sljA5 GLY 66 HA2 0.28 0.35 0.55 -0.51 4.01 4.68 1sljA5 GLY 66 HA3 0.32 -0.03 0.23 -0.51 4.01 4.02 1sljA5 PHE 67 H 0.25 0.73 0.35 -0.55 8.34 9.11 1sljA5 PHE 67 HA -0.26 0.35 0.91 -0.75 4.62 4.87 1sljA5 PHE 67 HB2 -0.21 0.09 0.02 -0.04 3.15 3.00 1sljA5 PHE 67 HB3 -0.12 -0.00 0.20 -0.04 3.06 3.10 1sljA5 PHE 67 HD2 -0.95 -0.00 -0.30 -0.04 7.28 5.99 1sljA5 PHE 67 HE2 -0.33 -0.02 -0.27 -0.04 7.38 6.72 1sljA5 PHE 67 HZ -0.17 -0.00 -0.17 -0.04 7.32 6.94 1sljA5 LEU 68 H -0.23 0.55 0.23 -0.55 8.37 8.38 1sljA5 LEU 68 HA -0.20 0.19 0.67 -0.75 4.35 4.26 1sljA5 LEU 68 HB2 -0.12 0.02 -0.01 -0.04 1.64 1.49 1sljA5 LEU 68 HB3 -0.18 -0.05 -0.05 -0.04 1.64 1.33 1sljA5 LEU 68 HG -0.10 -0.11 -0.29 -0.04 1.64 1.10 1sljA5 LEU 68 HD13 -0.05 0.00 -0.22 -0.04 0.93 0.62 1sljA5 LEU 68 HD23 -0.16 0.03 -0.21 -0.04 0.89 0.51 1sljA5 PRO 69 HA -0.37 0.15 0.69 -0.51 4.44 4.40 1sljA5 PRO 69 HB2 -0.14 -0.11 0.04 -0.04 2.28 2.02 1sljA5 PRO 69 HB3 -0.15 0.10 0.14 -0.04 2.02 2.07 1sljA5 PRO 69 HG2 -0.11 0.03 0.11 -0.04 2.03 2.03 1sljA5 PRO 69 HG3 -0.16 0.10 0.08 -0.04 2.03 2.02 1sljA5 PRO 69 HD2 -0.19 0.04 0.25 -0.04 3.68 3.74 1sljA5 PRO 69 HD3 -0.20 0.45 0.43 -0.04 3.65 4.29 1sljA5 LEU 70 H -0.18 0.86 0.50 -0.55 8.37 9.00 1sljA5 LEU 70 HA -0.12 0.01 0.34 -0.75 4.35 3.83 1sljA5 LEU 70 HB2 -0.11 -0.14 -0.00 -0.04 1.64 1.35 1sljA5 LEU 70 HB3 -0.10 0.14 0.24 -0.04 1.64 1.89 1sljA5 LEU 70 HG -0.10 0.11 -0.29 -0.04 1.64 1.32 1sljA5 LEU 70 HD13 -0.14 -0.02 -0.24 -0.04 0.93 0.50 1sljA5 LEU 70 HD23 -0.08 0.03 0.10 -0.04 0.89 0.89 1sljA5 LYS 71 H -0.09 0.12 -0.16 -0.55 8.42 7.73 1sljA5 LYS 71 HA -0.04 0.15 0.38 -0.75 4.32 4.05 1sljA5 LYS 71 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1sljA5 LYS 71 HB3 -0.03 0.01 0.09 -0.04 1.79 1.83 1sljA5 LYS 71 HG2 -0.06 -0.08 0.05 -0.04 1.46 1.33 1sljA5 LYS 71 HG3 -0.05 0.03 -0.13 -0.04 1.46 1.27 1sljA5 LYS 71 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1sljA5 LYS 71 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1sljA5 LYS 71 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1sljA5 LYS 71 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1sljA5 GLU 72 H -0.13 0.28 -0.72 -0.55 8.60 7.47 1sljA5 GLU 72 HA -0.33 0.16 0.72 -0.75 4.29 4.09 1sljA5 GLU 72 HB2 -0.23 0.15 -0.00 -0.04 2.09 1.98 1sljA5 GLU 72 HB3 -0.49 -0.33 0.06 -0.04 1.99 1.19 1sljA5 GLU 72 HG2 -0.18 -0.09 -0.07 -0.04 2.34 1.96 1sljA5 GLU 72 HG3 -0.22 0.05 0.08 -0.04 2.34 2.21 1sljA5 ILE 73 H -0.08 0.22 -0.18 -0.55 8.25 7.66 1sljA5 ILE 73 HA 0.02 -0.12 0.16 -0.75 4.18 3.49 1sljA5 ILE 73 HB -0.01 0.18 0.10 -0.04 1.89 2.12 1sljA5 ILE 73 HG12 -0.01 -0.04 -0.08 -0.04 1.49 1.32 1sljA5 ILE 73 HG13 -0.08 0.06 -0.00 -0.04 1.21 1.15 1sljA5 ILE 73 HG23 0.27 -0.03 -0.23 -0.04 0.93 0.91 1sljA5 ILE 73 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 1sljA5 ALA 74 H 0.11 0.01 0.21 -0.55 8.40 8.18 1sljA5 ALA 74 HA 0.07 0.23 0.79 -0.75 4.34 4.67 1sljA5 ALA 74 HB3 -0.07 0.03 0.31 -0.04 1.41 1.64 1sljA5 ARG 75 H -0.13 0.25 0.23 -0.55 8.46 8.26 1sljA5 ARG 75 HA -2.31 0.11 0.25 -0.75 4.34 1.64 1sljA5 ARG 75 HB2 -0.25 0.01 0.14 -0.04 1.90 1.76 1sljA5 ARG 75 HB3 -0.28 0.18 0.08 -0.04 1.80 1.74 1sljA5 ARG 75 HG2 -0.40 -0.10 -0.14 -0.04 1.67 0.99 1sljA5 ARG 75 HG3 -0.65 0.07 0.04 -0.04 1.67 1.09 1sljA5 ARG 75 HD2 -0.07 0.09 0.06 -0.04 3.22 3.26 1sljA5 ARG 75 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 1sljA5 GLU 76 H -0.35 0.13 -0.57 -0.55 8.60 7.26 1sljA5 GLU 76 HA -0.32 -0.07 0.13 -0.75 4.29 3.28 1sljA5 GLU 76 HB2 -0.43 0.03 -0.59 -0.04 2.09 1.05 1sljA5 GLU 76 HB3 -1.19 0.08 -0.09 -0.04 1.99 0.75 1sljA5 GLU 76 HG2 -0.51 0.01 -0.10 -0.04 2.34 1.70 1sljA5 GLU 76 HG3 -0.53 0.08 -0.14 -0.04 2.34 1.70 1sljA5 TYR 77 H -0.24 0.33 -0.32 -0.55 8.29 7.50 1sljA5 TYR 77 HA -0.03 0.13 0.47 -0.75 4.56 4.38 1sljA5 TYR 77 HB2 0.05 -0.01 -0.03 -0.04 3.06 3.03 1sljA5 TYR 77 HB3 0.01 0.05 0.00 -0.04 2.98 3.00 1sljA5 TYR 77 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.08 1sljA5 TYR 77 HE2 -0.02 -0.06 0.00 -0.04 6.85 6.73 1sljA5 PHE 78 H 0.03 0.07 -0.18 -0.55 8.34 7.70 1sljA5 PHE 78 HA -0.08 0.28 0.82 -0.75 4.62 4.89 1sljA5 PHE 78 HB2 -0.29 0.02 0.02 -0.04 3.15 2.86 1sljA5 PHE 78 HB3 -0.12 -0.07 0.05 -0.04 3.06 2.87 1sljA5 PHE 78 HD2 0.12 -0.00 -0.12 -0.04 7.28 7.24 1sljA5 PHE 78 HE2 0.04 0.02 -0.42 -0.04 7.38 6.98 1sljA5 PHE 78 HZ 0.02 0.05 -0.11 -0.04 7.32 7.24 1sljA5 PRO 79 HA -0.10 0.14 0.10 -0.51 4.44 4.07 1sljA5 PRO 79 HB2 0.02 -0.19 -0.01 -0.04 2.28 2.06 1sljA5 PRO 79 HB3 -0.01 0.06 0.09 -0.04 2.02 2.13 1sljA5 PRO 79 HG2 0.05 -0.03 0.01 -0.04 2.03 2.02 1sljA5 PRO 79 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1sljA5 PRO 79 HD2 0.00 0.10 0.10 -0.04 3.68 3.85 1sljA5 PRO 79 HD3 0.02 0.29 -0.03 -0.04 3.65 3.89 1sljA5 ALA 80 H -0.11 0.11 0.07 -0.55 8.40 7.93 1sljA5 ALA 80 HA -0.11 0.21 0.31 -0.75 4.34 3.99 1sljA5 ALA 80 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.37 1sljA5 ASN 81 H 0.01 -0.05 -0.82 -0.55 8.53 7.12 1sljA5 ASN 81 HA 0.02 0.11 0.61 -0.75 4.76 4.73 1sljA5 ASN 81 HB2 0.02 -0.05 0.01 -0.04 2.88 2.82 1sljA5 ASN 81 HB3 0.05 0.01 -0.04 -0.04 2.79 2.77 1sljA5 ASN 81 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1sljA5 ASN 81 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1sljA5 TYR 82 H 0.15 0.66 -0.07 -0.55 8.29 8.48 1sljA5 TYR 82 HA 0.04 -0.04 0.48 -0.75 4.56 4.29 1sljA5 TYR 82 HB2 0.06 -0.10 -0.03 -0.04 3.06 2.95 1sljA5 TYR 82 HB3 0.09 0.33 -0.06 -0.04 2.98 3.31 1sljA5 TYR 82 HD2 0.21 -0.00 -0.19 -0.04 7.15 7.13 1sljA5 TYR 82 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.65 1sljA5 SER 83 H -0.35 0.09 0.11 -0.55 8.46 7.76 1sljA5 SER 83 HA -0.06 0.09 0.44 -0.75 4.49 4.21 1sljA5 SER 83 HB2 -0.14 -0.04 0.17 -0.04 3.95 3.90 1sljA5 SER 83 HB3 0.04 0.00 -0.02 -0.04 3.93 3.91 1sljA5 ALA 84 H 0.03 0.27 0.18 -0.55 8.40 8.34 1sljA5 ALA 84 HA 0.07 0.06 0.46 -0.75 4.34 4.18 1sljA5 ALA 84 HB3 0.34 0.03 0.04 -0.04 1.41 1.77 1sljA5 HIS 85 H -0.42 0.32 0.10 -0.55 8.41 7.87 1sljA5 HIS 85 HA 0.02 0.14 0.79 -0.75 4.63 4.83 1sljA5 HIS 85 HB2 -0.01 -0.03 -0.03 -0.04 3.26 3.15 1sljA5 HIS 85 HB3 -0.02 0.03 -0.14 -0.04 3.20 3.02 1sljA5 HIS 85 HD2 -0.11 -0.03 -0.16 -0.04 6.97 6.62 1sljA5 HIS 85 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 1sljA5 GLY 86 H 0.09 0.16 0.04 -0.55 8.43 8.18 1sljA5 GLY 86 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 1sljA5 GLY 86 HA3 0.06 0.08 0.58 -0.51 4.01 4.21 1sljA5 ARG 87 H -0.03 0.31 0.21 -0.55 8.46 8.40 1sljA5 ARG 87 HA -0.05 0.22 0.83 -0.75 4.34 4.58 1sljA5 ARG 87 HB2 -0.04 -0.06 0.05 -0.04 1.90 1.80 1sljA5 ARG 87 HB3 -0.06 0.07 0.02 -0.04 1.80 1.79 1sljA5 ARG 87 HG2 -0.00 -0.15 -0.37 -0.04 1.67 1.11 1sljA5 ARG 87 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.51 1sljA5 ARG 87 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1sljA5 ARG 87 HD3 -0.00 0.32 -0.03 -0.04 3.22 3.47 1sljA5 PRO 88 HA -0.47 0.09 0.50 -0.51 4.44 4.05 1sljA5 PRO 88 HB2 -0.55 -0.07 -0.17 -0.04 2.28 1.45 1sljA5 PRO 88 HB3 -1.97 0.06 -0.02 -0.04 2.02 0.05 1sljA5 PRO 88 HG2 -0.22 0.10 0.00 -0.04 2.03 1.87 1sljA5 PRO 88 HG3 -0.34 0.14 -0.06 -0.04 2.03 1.72 1sljA5 PRO 88 HD2 -0.11 0.12 0.18 -0.04 3.68 3.82 1sljA5 PRO 88 HD3 -0.16 0.14 -0.07 -0.04 3.65 3.52 1sljA5 ASN 89 H -0.28 0.21 0.01 -0.55 8.53 7.92 1sljA5 ASN 89 HA -0.11 0.18 0.89 -0.75 4.76 4.96 1sljA5 ASN 89 HB2 -0.08 0.14 -0.05 -0.04 2.88 2.85 1sljA5 ASN 89 HB3 -0.10 0.04 0.12 -0.04 2.79 2.81 1sljA5 ASN 89 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.92 1sljA5 ASN 89 HD22 -0.04 0.08 0.01 -0.04 7.74 7.74 1sljA5 ILE 90 H -0.10 0.26 0.03 -0.55 8.25 7.89 1sljA5 ILE 90 HA -0.09 0.07 0.08 -0.75 4.18 3.50 1sljA5 ILE 90 HB -0.10 0.07 -0.01 -0.04 1.89 1.80 1sljA5 ILE 90 HG12 -0.06 0.03 -0.35 -0.04 1.49 1.07 1sljA5 ILE 90 HG13 -0.07 -0.01 -0.07 -0.04 1.21 1.02 1sljA5 ILE 90 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.68 1sljA5 ILE 90 HD13 -0.14 -0.00 -0.28 -0.04 0.88 0.42 1sljA5 LYS 91 H -0.05 0.08 -0.13 -0.55 8.42 7.77 1sljA5 LYS 91 HA -0.02 0.10 0.37 -0.75 4.32 4.01 1sljA5 LYS 91 HB2 -0.01 0.07 0.07 -0.04 1.87 1.95 1sljA5 LYS 91 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 1sljA5 LYS 91 HG2 -0.04 -0.15 -0.05 -0.04 1.46 1.18 1sljA5 LYS 91 HG3 -0.03 0.10 -0.15 -0.04 1.46 1.34 1sljA5 LYS 91 HD2 -0.01 -0.08 0.07 -0.04 1.69 1.62 1sljA5 LYS 91 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.65 1sljA5 LYS 91 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1sljA5 LYS 91 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1sljA5 ASP 92 H -0.06 0.43 -0.47 -0.55 8.40 7.75 1sljA5 ASP 92 HA -0.04 0.19 0.84 -0.75 4.63 4.87 1sljA5 ASP 92 HB2 -0.05 -0.08 -0.07 -0.04 2.71 2.48 1sljA5 ASP 92 HB3 -0.09 0.04 0.05 -0.04 2.70 2.65 1sljA5 VAL 93 H -0.06 0.27 -0.10 -0.55 8.24 7.80 1sljA5 VAL 93 HA -0.02 0.19 0.72 -0.75 4.13 4.26 1sljA5 VAL 93 HB -0.05 -0.12 -0.06 -0.04 2.12 1.84 1sljA5 VAL 93 HG13 0.23 0.00 -0.35 -0.04 0.97 0.80 1sljA5 VAL 93 HG23 -0.27 0.07 -0.22 -0.04 0.95 0.49 1sljA5 LEU 94 H -0.03 0.44 0.19 -0.55 8.37 8.43 1sljA5 LEU 94 HA -0.02 0.21 0.80 -0.75 4.35 4.59 1sljA5 LEU 94 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1sljA5 LEU 94 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1sljA5 LEU 94 HG -0.01 -0.07 -0.13 -0.04 1.64 1.39 1sljA5 LEU 94 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1sljA5 LEU 94 HD23 -0.05 0.05 -0.18 -0.04 0.89 0.66 1sljA5 ARG 95 H -0.04 0.23 0.15 -0.55 8.46 8.25 1sljA5 ARG 95 HA -0.01 0.10 0.43 -0.75 4.34 4.11 1sljA5 ARG 95 HB2 -0.00 -0.00 0.03 -0.04 1.90 1.88 1sljA5 ARG 95 HB3 -0.01 0.17 -0.12 -0.04 1.80 1.80 1sljA5 ARG 95 HG2 -0.01 -0.11 -0.08 -0.04 1.67 1.43 1sljA5 ARG 95 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.54 1sljA5 ARG 95 HD2 -0.01 0.09 -0.32 -0.04 3.22 2.94 1sljA5 ARG 95 HD3 -0.01 -0.07 -0.17 -0.04 3.22 2.93 1sljA5 GLU 96 H 0.00 0.15 0.04 -0.55 8.60 8.25 1sljA5 GLU 96 HA 0.01 0.13 0.29 -0.75 4.29 3.96 1sljA5 GLU 96 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1sljA5 GLU 96 HB3 0.02 0.09 0.05 -0.04 1.99 2.10 1sljA5 GLU 96 HG2 0.04 -0.07 -0.34 -0.04 2.34 1.93 1sljA5 GLU 96 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 1sljA5 GLY 97 H -0.01 0.37 0.32 -0.55 8.43 8.56 1sljA5 GLY 97 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.85 1sljA5 GLY 97 HA3 -0.01 0.21 0.88 -0.51 4.01 4.58 1sljA5 GLN 98 H -0.04 0.52 0.04 -0.55 8.47 8.45 1sljA5 GLN 98 HA -0.04 0.06 0.67 -0.75 4.36 4.29 1sljA5 GLN 98 HB2 -0.05 0.05 0.15 -0.04 2.15 2.26 1sljA5 GLN 98 HB3 -0.14 -0.12 0.18 -0.04 2.02 1.91 1sljA5 GLN 98 HG2 -0.27 0.22 -0.00 -0.04 2.40 2.31 1sljA5 GLN 98 HG3 -0.01 -0.04 0.11 -0.04 2.39 2.41 1sljA5 GLN 98 HE21 0.16 0.39 0.21 -0.04 6.97 7.68 1sljA5 GLN 98 HE22 0.17 -0.07 0.09 -0.04 7.69 7.83 1sljA5 GLU 99 H -0.06 0.11 0.20 -0.55 8.60 8.31 1sljA5 GLU 99 HA -0.09 0.25 0.49 -0.75 4.29 4.19 1sljA5 GLU 99 HB2 -0.00 -0.01 -0.03 -0.04 2.09 2.01 1sljA5 GLU 99 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1sljA5 GLU 99 HG2 0.03 -0.02 0.11 -0.04 2.34 2.42 1sljA5 GLU 99 HG3 0.10 -0.02 -0.17 -0.04 2.34 2.22 1sljA5 VAL 100 H -0.09 0.41 0.33 -0.55 8.24 8.34 1sljA5 VAL 100 HA -0.19 0.12 0.57 -0.75 4.13 3.88 1sljA5 VAL 100 HB 0.04 0.03 -0.07 -0.04 2.12 2.08 1sljA5 VAL 100 HG13 -0.54 0.01 -0.23 -0.04 0.97 0.17 1sljA5 VAL 100 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.73 1sljA5 ILE 101 H 0.29 0.16 0.10 -0.55 8.25 8.25 1sljA5 ILE 101 HA 0.04 0.28 1.02 -0.75 4.18 4.76 1sljA5 ILE 101 HB 0.04 -0.03 0.18 -0.04 1.89 2.03 1sljA5 ILE 101 HG12 0.16 -0.05 -0.01 -0.04 1.49 1.55 1sljA5 ILE 101 HG13 0.03 0.02 -0.02 -0.04 1.21 1.20 1sljA5 ILE 101 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 1sljA5 ILE 101 HD13 0.06 0.02 -0.17 -0.04 0.88 0.75 1sljA5 VAL 102 H -0.01 0.81 0.27 -0.55 8.24 8.77 1sljA5 VAL 102 HA -0.01 0.28 0.99 -0.75 4.13 4.63 1sljA5 VAL 102 HB -0.05 -0.11 -0.06 -0.04 2.12 1.86 1sljA5 VAL 102 HG13 -0.02 0.05 -0.33 -0.04 0.97 0.63 1sljA5 VAL 102 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.67 1sljA5 GLN 103 H -0.01 0.23 0.19 -0.55 8.47 8.33 1sljA5 GLN 103 HA -0.01 0.26 0.93 -0.75 4.36 4.80 1sljA5 GLN 103 HB2 -0.01 0.03 -0.36 -0.04 2.15 1.77 1sljA5 GLN 103 HB3 -0.03 0.04 -0.11 -0.04 2.02 1.88 1sljA5 GLN 103 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.39 1sljA5 GLN 103 HG3 0.02 -0.08 -0.08 -0.04 2.39 2.21 1sljA5 GLN 103 HE21 0.03 -0.00 -0.12 -0.04 6.97 6.83 1sljA5 GLN 103 HE22 0.02 0.07 0.03 -0.04 7.69 7.77 1sljA5 ILE 104 H 0.12 0.60 0.07 -0.55 8.25 8.49 1sljA5 ILE 104 HA 0.06 0.36 0.79 -0.75 4.18 4.63 1sljA5 ILE 104 HB 0.22 -0.00 0.13 -0.04 1.89 2.20 1sljA5 ILE 104 HG12 0.15 0.07 -0.08 -0.04 1.49 1.60 1sljA5 ILE 104 HG13 0.07 -0.06 -0.06 -0.04 1.21 1.12 1sljA5 ILE 104 HG23 0.11 -0.05 -0.20 -0.04 0.93 0.76 1sljA5 ILE 104 HD13 -0.01 -0.01 -0.31 -0.04 0.88 0.51 1sljA5 ASP 105 H 0.04 0.45 0.15 -0.55 8.40 8.49 1sljA5 ASP 105 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1sljA5 ASP 105 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 1sljA5 ASP 105 HB3 0.05 0.04 0.01 -0.04 2.70 2.75 1sljA5 LYS 106 H 0.06 0.22 -0.10 -0.55 8.42 8.04 1sljA5 LYS 106 HA 0.05 0.15 0.94 -0.75 4.32 4.70 1sljA5 LYS 106 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 1sljA5 LYS 106 HB3 0.05 -0.01 0.05 -0.04 1.79 1.83 1sljA5 LYS 106 HG2 0.05 0.09 -0.21 -0.04 1.46 1.35 1sljA5 LYS 106 HG3 0.05 -0.12 -0.28 -0.04 1.46 1.06 1sljA5 LYS 106 HD2 0.05 -0.00 -0.05 -0.04 1.69 1.65 1sljA5 LYS 106 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1sljA5 LYS 106 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1sljA5 LYS 106 HE3 0.05 0.02 -0.03 -0.04 2.99 2.98 1sljA5 GLU 107 H 0.05 0.14 0.11 -0.55 8.60 8.35 1sljA5 GLU 107 HA 0.08 0.09 0.42 -0.75 4.29 4.12 1sljA5 GLU 107 HB2 0.05 0.01 0.02 -0.04 2.09 2.12 1sljA5 GLU 107 HB3 0.05 -0.00 -0.00 -0.04 1.99 2.00 1sljA5 GLU 107 HG2 0.08 0.02 -0.04 -0.04 2.34 2.36 1sljA5 GLU 107 HG3 0.06 0.04 -0.03 -0.04 2.34 2.37 1sljA5 GLU 108 H 0.06 0.16 0.02 -0.55 8.60 8.29 1sljA5 GLU 108 HA 0.05 -0.21 0.29 -0.75 4.29 3.67 1sljA5 GLU 108 HB2 0.05 0.00 0.09 -0.04 2.09 2.18 1sljA5 GLU 108 HB3 0.03 0.09 0.21 -0.04 1.99 2.28 1sljA5 GLU 108 HG2 0.02 0.07 -0.06 -0.04 2.34 2.33 1sljA5 GLU 108 HG3 0.05 -0.12 0.10 -0.04 2.34 2.32 1sljA5 ARG 109 H 0.04 0.24 0.40 -0.55 8.46 8.58 1sljA5 ARG 109 HA 0.02 0.25 0.80 -0.75 4.34 4.66 1sljA5 ARG 109 HB2 0.02 0.04 0.17 -0.04 1.90 2.09 1sljA5 ARG 109 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 1sljA5 ARG 109 HG2 0.04 0.01 0.16 -0.04 1.67 1.83 1sljA5 ARG 109 HG3 0.03 -0.19 -0.07 -0.04 1.67 1.40 1sljA5 ARG 109 HD2 0.03 0.05 0.04 -0.04 3.22 3.31 1sljA5 ARG 109 HD3 0.03 -0.02 0.03 -0.04 3.22 3.23 1sljA5 GLY 110 H 0.03 -0.01 -0.14 -0.55 8.43 7.76 1sljA5 GLY 110 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 1sljA5 GLY 110 HA3 0.01 0.25 0.64 -0.51 4.01 4.40 1sljA5 ASN 111 H 0.02 0.18 -0.51 -0.55 8.53 7.68 1sljA5 ASN 111 HA 0.02 0.12 0.27 -0.75 4.76 4.41 1sljA5 ASN 111 HB2 0.03 -0.13 0.08 -0.04 2.88 2.81 1sljA5 ASN 111 HB3 0.02 0.06 -0.00 -0.04 2.79 2.84 1sljA5 ASN 111 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1sljA5 ASN 111 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1sljA5 LYS 112 H 0.04 -0.15 -0.04 -0.55 8.42 7.72 1sljA5 LYS 112 HA 0.06 0.30 0.74 -0.75 4.32 4.67 1sljA5 LYS 112 HB2 0.06 0.04 -0.06 -0.04 1.87 1.86 1sljA5 LYS 112 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 1sljA5 LYS 112 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.42 1sljA5 LYS 112 HG3 0.10 0.00 -0.36 -0.04 1.46 1.16 1sljA5 LYS 112 HD2 0.19 0.04 -0.00 -0.04 1.69 1.87 1sljA5 LYS 112 HD3 0.11 0.04 0.10 -0.04 1.68 1.88 1sljA5 LYS 112 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.00 1sljA5 LYS 112 HE3 0.12 0.00 0.01 -0.04 2.99 3.09 1sljA5 GLY 113 H 0.05 -0.09 0.03 -0.55 8.43 7.87 1sljA5 GLY 113 HA2 0.05 -0.39 0.41 -0.51 4.01 3.57 1sljA5 GLY 113 HA3 0.07 0.22 0.50 -0.51 4.01 4.28 1sljA5 ALA 114 H 0.11 0.15 0.07 -0.55 8.40 8.19 1sljA5 ALA 114 HA 0.13 0.13 0.44 -0.75 4.34 4.28 1sljA5 ALA 114 HB3 0.19 0.06 -0.12 -0.04 1.41 1.50 1sljA5 ALA 115 H 0.10 0.60 0.30 -0.55 8.40 8.85 1sljA5 ALA 115 HA 0.10 0.18 0.86 -0.75 4.34 4.72 1sljA5 ALA 115 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 1sljA5 LEU 116 H 0.02 0.25 -0.09 -0.55 8.37 8.00 1sljA5 LEU 116 HA -0.02 0.20 0.62 -0.75 4.35 4.40 1sljA5 LEU 116 HB2 -0.07 -0.02 -0.22 -0.04 1.64 1.29 1sljA5 LEU 116 HB3 -0.06 0.04 -0.09 -0.04 1.64 1.49 1sljA5 LEU 116 HG 0.04 -0.14 -0.47 -0.04 1.64 1.04 1sljA5 LEU 116 HD13 -0.02 0.01 -0.19 -0.04 0.93 0.69 1sljA5 LEU 116 HD23 -0.11 0.00 -0.28 -0.04 0.89 0.47 1sljA5 THR 117 H -0.04 0.29 0.23 -0.55 8.28 8.21 1sljA5 THR 117 HA -0.18 0.16 0.52 -0.75 4.39 4.14 1sljA5 THR 117 HB -0.02 0.07 -0.01 -0.04 4.32 4.31 1sljA5 THR 117 HG23 0.02 0.05 -0.02 -0.04 1.22 1.22 1sljA5 THR 118 H -0.35 0.23 0.05 -0.55 8.28 7.66 1sljA5 THR 118 HA -0.05 0.23 0.81 -0.75 4.39 4.63 1sljA5 THR 118 HB -0.04 0.05 0.30 -0.04 4.32 4.59 1sljA5 THR 118 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 1sljA5 PHE 119 H -0.15 0.02 -0.05 -0.55 8.34 7.60 1sljA5 PHE 119 HA -0.01 0.24 0.79 -0.75 4.62 4.88 1sljA5 PHE 119 HB2 -0.01 -0.05 0.16 -0.04 3.15 3.20 1sljA5 PHE 119 HB3 -0.01 0.04 0.22 -0.04 3.06 3.27 1sljA5 PHE 119 HD2 -0.00 0.04 0.07 -0.04 7.28 7.34 1sljA5 PHE 119 HE2 -0.00 0.04 0.03 -0.04 7.38 7.41 1sljA5 PHE 119 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1sljA5 ILE 120 H 0.04 0.46 -0.89 -0.55 8.25 7.31 1sljA5 ILE 120 HA -0.00 0.24 0.77 -0.75 4.18 4.43 1sljA5 ILE 120 HB -0.01 0.04 -0.02 -0.04 1.89 1.86 1sljA5 ILE 120 HG12 0.00 0.07 -0.22 -0.04 1.49 1.30 1sljA5 ILE 120 HG13 0.01 -0.27 -0.45 -0.04 1.21 0.47 1sljA5 ILE 120 HG23 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1sljA5 ILE 120 HD13 -0.01 0.04 0.06 -0.04 0.88 0.93 1sljA5 SER 121 H -0.06 0.18 0.07 -0.55 8.46 8.11 1sljA5 SER 121 HA -0.03 0.17 0.34 -0.75 4.49 4.22 1sljA5 SER 121 HB2 -0.02 -0.00 0.23 -0.04 3.95 4.12 1sljA5 SER 121 HB3 -0.04 0.05 0.09 -0.04 3.93 3.99 1sljA5 LEU 122 H -0.05 0.29 -0.77 -0.55 8.37 7.30 1sljA5 LEU 122 HA -0.09 0.18 1.05 -0.75 4.35 4.74 1sljA5 LEU 122 HB2 -0.12 -0.02 0.07 -0.04 1.64 1.53 1sljA5 LEU 122 HB3 -0.05 0.04 -0.06 -0.04 1.64 1.53 1sljA5 LEU 122 HG -0.00 -0.01 0.09 -0.04 1.64 1.67 1sljA5 LEU 122 HD13 -0.03 0.05 0.07 -0.04 0.93 0.98 1sljA5 LEU 122 HD23 -0.15 -0.01 0.10 -0.04 0.89 0.79 1sljA5 ALA 123 H -0.12 0.31 0.03 -0.55 8.40 8.08 1sljA5 ALA 123 HA -0.27 -0.21 0.41 -0.75 4.34 3.52 1sljA5 ALA 123 HB3 -0.12 0.06 0.07 -0.04 1.41 1.38 1sljA5 GLY 124 H -0.16 0.03 0.08 -0.55 8.43 7.83 1sljA5 GLY 124 HA2 -0.09 0.05 0.32 -0.51 4.01 3.77 1sljA5 GLY 124 HA3 -0.12 0.06 0.45 -0.51 4.01 3.90 1sljA5 SER 125 H -0.05 0.14 0.07 -0.55 8.46 8.07 1sljA5 SER 125 HA -0.04 0.22 0.34 -0.75 4.49 4.26 1sljA5 SER 125 HB2 -0.03 -0.03 -0.01 -0.04 3.95 3.84 1sljA5 SER 125 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96