============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 6 0.840 -9.354 -7.012 -37.315 -99.200 -91.000 TYR 9 0.840 -13.968 -2.223 -35.287 -99.200 -91.000 TYR 11 0.840 -21.082 -0.518 -43.878 -99.200 -91.000 HIS 18 0.900 -14.433 7.335 -52.274 -99.200 -91.000 PHE 34 1.000 -4.973 -6.603 -47.059 -99.200 -91.000 PHE 39 1.000 -2.660 -9.020 -34.989 -99.200 -91.000 TYR 52 0.840 15.631 -13.017 -35.557 -99.200 -91.000 HIS 78 0.900 2.047 6.656 -48.798 -99.200 -91.000 TYR 90 0.840 -2.332 5.905 -26.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1id3H1 VAL 35 HA -0.01 -0.09 0.21 -0.75 4.13 3.49 1id3H1 VAL 35 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1id3H1 VAL 35 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.69 1id3H1 VAL 35 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1id3H1 ARG 36 H -0.01 0.06 0.09 -0.55 8.46 8.05 1id3H1 ARG 36 HA -0.01 0.13 0.63 -0.75 4.34 4.32 1id3H1 ARG 36 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1id3H1 ARG 36 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 1id3H1 ARG 36 HG2 -0.02 -0.01 -0.11 -0.04 1.67 1.49 1id3H1 ARG 36 HG3 -0.02 -0.03 -0.33 -0.04 1.67 1.25 1id3H1 ARG 36 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1id3H1 ARG 36 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1id3H1 LYS 37 H -0.02 0.26 0.21 -0.55 8.42 8.31 1id3H1 LYS 37 HA -0.04 0.15 0.83 -0.75 4.32 4.51 1id3H1 LYS 37 HB2 -0.02 0.07 -0.07 -0.04 1.87 1.80 1id3H1 LYS 37 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.66 1id3H1 LYS 37 HG2 -0.03 0.06 0.01 -0.04 1.46 1.47 1id3H1 LYS 37 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.34 1id3H1 LYS 37 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.56 1id3H1 LYS 37 HD3 -0.05 -0.17 0.21 -0.04 1.68 1.62 1id3H1 LYS 37 HE2 -0.06 0.02 0.06 -0.04 2.99 2.97 1id3H1 LYS 37 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 1id3H1 GLU 38 H -0.06 0.21 0.16 -0.55 8.60 8.36 1id3H1 GLU 38 HA -0.04 0.16 1.01 -0.75 4.29 4.67 1id3H1 GLU 38 HB2 -0.11 0.07 0.00 -0.04 2.09 2.01 1id3H1 GLU 38 HB3 -0.04 0.02 0.04 -0.04 1.99 1.98 1id3H1 GLU 38 HG2 -0.05 -0.00 -0.10 -0.04 2.34 2.14 1id3H1 GLU 38 HG3 -0.09 -0.01 0.10 -0.04 2.34 2.30 1id3H1 THR 39 H -0.04 0.14 0.19 -0.55 8.28 8.02 1id3H1 THR 39 HA -0.17 0.27 0.82 -0.75 4.39 4.55 1id3H1 THR 39 HB 0.03 -0.09 0.23 -0.04 4.32 4.46 1id3H1 THR 39 HG23 -0.01 0.05 -0.18 -0.04 1.22 1.05 1id3H1 TYR 40 H 0.13 0.20 0.19 -0.55 8.29 8.26 1id3H1 TYR 40 HA -0.10 0.26 0.89 -0.75 4.56 4.85 1id3H1 TYR 40 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 1id3H1 TYR 40 HB3 -0.03 -0.02 0.17 -0.04 2.98 3.06 1id3H1 TYR 40 HD2 -0.19 -0.01 0.05 -0.04 7.15 6.97 1id3H1 TYR 40 HE2 -0.13 0.03 -0.04 -0.04 6.85 6.67 1id3H1 SER 41 H 0.14 0.04 -0.08 -0.55 8.46 8.01 1id3H1 SER 41 HA 0.17 0.07 0.30 -0.75 4.49 4.27 1id3H1 SER 41 HB2 0.08 -0.04 0.07 -0.04 3.95 4.02 1id3H1 SER 41 HB3 0.07 0.09 -0.08 -0.04 3.93 3.97 1id3H1 SER 42 H 0.15 0.12 -0.11 -0.55 8.46 8.07 1id3H1 SER 42 HA 0.02 0.08 0.37 -0.75 4.49 4.20 1id3H1 SER 42 HB2 -0.33 0.08 -0.04 -0.04 3.95 3.62 1id3H1 SER 42 HB3 -0.08 0.06 0.08 -0.04 3.93 3.96 1id3H1 TYR 43 H 0.55 0.09 -0.25 -0.55 8.29 8.14 1id3H1 TYR 43 HA 0.09 0.03 0.40 -0.75 4.56 4.33 1id3H1 TYR 43 HB2 0.14 0.12 0.22 -0.04 3.06 3.50 1id3H1 TYR 43 HB3 0.09 0.01 0.06 -0.04 2.98 3.10 1id3H1 TYR 43 HD2 0.08 -0.04 -0.05 -0.04 7.15 7.10 1id3H1 TYR 43 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1id3H1 ILE 44 H 0.30 0.62 0.07 -0.55 8.25 8.69 1id3H1 ILE 44 HA 0.14 -0.01 0.29 -0.75 4.18 3.84 1id3H1 ILE 44 HB 0.18 0.06 0.06 -0.04 1.89 2.14 1id3H1 ILE 44 HG12 0.22 0.10 -0.51 -0.04 1.49 1.26 1id3H1 ILE 44 HG13 0.15 -0.05 -0.17 -0.04 1.21 1.10 1id3H1 ILE 44 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.90 1id3H1 ILE 44 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.91 1id3H1 TYR 45 H 0.25 0.71 -0.35 -0.55 8.29 8.35 1id3H1 TYR 45 HA 0.05 -0.05 0.40 -0.75 4.56 4.20 1id3H1 TYR 45 HB2 0.04 -0.08 0.06 -0.04 3.06 3.05 1id3H1 TYR 45 HB3 0.02 0.21 0.19 -0.04 2.98 3.36 1id3H1 TYR 45 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 1id3H1 TYR 45 HE2 0.01 -0.04 0.02 -0.04 6.85 6.80 1id3H1 LYS 46 H 0.16 0.63 0.24 -0.55 8.42 8.90 1id3H1 LYS 46 HA 0.02 0.01 0.48 -0.75 4.32 4.07 1id3H1 LYS 46 HB2 0.04 0.01 0.20 -0.04 1.87 2.07 1id3H1 LYS 46 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1id3H1 LYS 46 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 1id3H1 LYS 46 HG3 0.09 0.07 0.05 -0.04 1.46 1.63 1id3H1 LYS 46 HD2 -0.14 -0.05 -0.08 -0.04 1.69 1.38 1id3H1 LYS 46 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1id3H1 LYS 46 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.80 1id3H1 LYS 46 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1id3H1 VAL 47 H 0.07 0.63 -0.11 -0.55 8.24 8.28 1id3H1 VAL 47 HA 0.02 -0.01 0.39 -0.75 4.13 3.78 1id3H1 VAL 47 HB 0.06 0.14 0.05 -0.04 2.12 2.34 1id3H1 VAL 47 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 1id3H1 VAL 47 HG23 0.09 0.02 -0.06 -0.04 0.95 0.96 1id3H1 LEU 48 H -0.01 0.51 -0.11 -0.55 8.37 8.22 1id3H1 LEU 48 HA 0.00 -0.06 0.39 -0.75 4.35 3.93 1id3H1 LEU 48 HB2 -0.02 -0.10 0.06 -0.04 1.64 1.54 1id3H1 LEU 48 HB3 -0.15 0.10 0.22 -0.04 1.64 1.76 1id3H1 LEU 48 HG -0.15 0.18 -0.43 -0.04 1.64 1.20 1id3H1 LEU 48 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.78 1id3H1 LEU 48 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.53 1id3H1 LYS 49 H -0.23 0.60 -0.03 -0.55 8.42 8.20 1id3H1 LYS 49 HA -0.12 0.13 0.14 -0.75 4.32 3.72 1id3H1 LYS 49 HB2 -0.17 0.04 0.15 -0.04 1.87 1.84 1id3H1 LYS 49 HB3 -0.11 -0.07 -0.01 -0.04 1.79 1.55 1id3H1 LYS 49 HG2 -0.90 0.09 0.12 -0.04 1.46 0.73 1id3H1 LYS 49 HG3 -0.50 -0.12 0.03 -0.04 1.46 0.83 1id3H1 LYS 49 HD2 -0.13 -0.00 0.15 -0.04 1.69 1.66 1id3H1 LYS 49 HD3 -0.22 0.13 0.09 -0.04 1.68 1.64 1id3H1 LYS 49 HE2 -0.57 -0.12 0.10 -0.04 2.99 2.36 1id3H1 LYS 49 HE3 -0.08 -0.11 0.06 -0.04 2.99 2.81 1id3H1 GLN 50 H -0.05 0.61 -0.23 -0.55 8.47 8.26 1id3H1 GLN 50 HA -0.03 -0.06 0.32 -0.75 4.36 3.84 1id3H1 GLN 50 HB2 -0.02 0.07 0.18 -0.04 2.15 2.35 1id3H1 GLN 50 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.91 1id3H1 GLN 50 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 1id3H1 GLN 50 HG3 -0.01 0.37 -0.02 -0.04 2.39 2.69 1id3H1 GLN 50 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.87 1id3H1 GLN 50 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.55 1id3H1 THR 51 H -0.04 0.26 -0.09 -0.55 8.28 7.87 1id3H1 THR 51 HA -0.13 0.03 0.47 -0.75 4.39 4.01 1id3H1 THR 51 HB -0.03 0.05 0.13 -0.04 4.32 4.43 1id3H1 THR 51 HG23 -0.42 -0.03 -0.10 -0.04 1.22 0.63 1id3H1 HIS 52 H 0.03 0.54 -0.03 -0.55 8.41 8.40 1id3H1 HIS 52 HA -0.02 0.19 1.03 -0.75 4.63 5.07 1id3H1 HIS 52 HB2 -0.03 0.01 0.11 -0.04 3.26 3.32 1id3H1 HIS 52 HB3 -0.02 -0.07 -0.02 -0.04 3.20 3.05 1id3H1 HIS 52 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 1id3H1 HIS 52 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 1id3H1 PRO 53 HA -0.03 0.08 0.50 -0.51 4.44 4.48 1id3H1 PRO 53 HB2 0.00 -0.10 0.07 -0.04 2.28 2.21 1id3H1 PRO 53 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 1id3H1 PRO 53 HG2 -0.02 -0.06 0.07 -0.04 2.03 1.98 1id3H1 PRO 53 HG3 -0.03 0.35 0.04 -0.04 2.03 2.34 1id3H1 PRO 53 HD2 -0.00 -0.05 0.18 -0.04 3.68 3.77 1id3H1 PRO 53 HD3 -0.06 0.48 -0.48 -0.04 3.65 3.55 1id3H1 ASP 54 H 0.03 0.14 -0.14 -0.55 8.40 7.89 1id3H1 ASP 54 HA 0.01 0.17 0.83 -0.75 4.63 4.89 1id3H1 ASP 54 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1id3H1 ASP 54 HB3 0.02 -0.01 0.22 -0.04 2.70 2.89 1id3H1 THR 55 H -0.01 0.59 -0.38 -0.55 8.28 7.94 1id3H1 THR 55 HA -0.00 -0.00 0.54 -0.75 4.39 4.17 1id3H1 THR 55 HB 0.02 0.20 -0.16 -0.04 4.32 4.33 1id3H1 THR 55 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.94 1id3H1 GLY 56 H 0.01 0.09 0.09 -0.55 8.43 8.08 1id3H1 GLY 56 HA2 0.03 0.28 0.92 -0.51 4.01 4.73 1id3H1 GLY 56 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1id3H1 ILE 57 H 0.14 0.22 0.10 -0.55 8.25 8.16 1id3H1 ILE 57 HA 0.05 0.11 0.88 -0.75 4.18 4.46 1id3H1 ILE 57 HB 0.07 0.12 -0.23 -0.04 1.89 1.81 1id3H1 ILE 57 HG12 0.07 0.09 -0.26 -0.04 1.49 1.36 1id3H1 ILE 57 HG13 0.05 -0.04 -0.00 -0.04 1.21 1.18 1id3H1 ILE 57 HG23 0.22 -0.00 0.01 -0.04 0.93 1.12 1id3H1 ILE 57 HD13 0.08 0.00 -0.21 -0.04 0.88 0.72 1id3H1 SER 58 H 0.04 0.14 0.11 -0.55 8.46 8.20 1id3H1 SER 58 HA 0.03 0.13 0.41 -0.75 4.49 4.31 1id3H1 SER 58 HB2 0.02 0.06 0.14 -0.04 3.95 4.13 1id3H1 SER 58 HB3 0.02 0.10 0.15 -0.04 3.93 4.16 1id3H1 GLN 59 H 0.02 0.18 0.17 -0.55 8.47 8.30 1id3H1 GLN 59 HA 0.02 0.13 0.38 -0.75 4.36 4.15 1id3H1 GLN 59 HB2 0.01 -0.03 0.21 -0.04 2.15 2.30 1id3H1 GLN 59 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1id3H1 GLN 59 HG2 0.01 0.02 0.09 -0.04 2.40 2.48 1id3H1 GLN 59 HG3 0.01 0.06 0.05 -0.04 2.39 2.46 1id3H1 GLN 59 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 1id3H1 GLN 59 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1id3H1 LYS 60 H 0.02 0.13 -0.01 -0.55 8.42 8.00 1id3H1 LYS 60 HA 0.02 0.10 0.38 -0.75 4.32 4.07 1id3H1 LYS 60 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1id3H1 LYS 60 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 1id3H1 LYS 60 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1id3H1 LYS 60 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1id3H1 LYS 60 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1id3H1 LYS 60 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1id3H1 LYS 60 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1id3H1 LYS 60 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1id3H1 SER 61 H 0.02 0.04 -0.33 -0.55 8.46 7.65 1id3H1 SER 61 HA 0.02 0.04 0.32 -0.75 4.49 4.11 1id3H1 SER 61 HB2 0.04 0.23 0.03 -0.04 3.95 4.20 1id3H1 SER 61 HB3 0.03 0.05 -0.00 -0.04 3.93 3.97 1id3H1 MET 62 H 0.05 0.55 -0.24 -0.55 8.47 8.28 1id3H1 MET 62 HA 0.08 0.01 0.42 -0.75 4.52 4.27 1id3H1 MET 62 HB2 0.08 0.08 0.03 -0.04 2.15 2.29 1id3H1 MET 62 HB3 0.05 0.15 0.10 -0.04 2.03 2.29 1id3H1 MET 62 HG2 0.06 0.02 -0.03 -0.04 2.63 2.64 1id3H1 MET 62 HG3 0.07 -0.07 -0.12 -0.04 2.56 2.40 1id3H1 MET 62 HE3 0.17 0.04 -0.06 -0.04 2.10 2.21 1id3H1 SER 63 H 0.04 0.50 -0.11 -0.55 8.46 8.34 1id3H1 SER 63 HA 0.05 -0.00 0.51 -0.75 4.49 4.29 1id3H1 SER 63 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1id3H1 SER 63 HB3 0.03 0.14 0.23 -0.04 3.93 4.29 1id3H1 ILE 64 H 0.04 0.59 -0.11 -0.55 8.25 8.22 1id3H1 ILE 64 HA 0.05 0.05 0.53 -0.75 4.18 4.05 1id3H1 ILE 64 HB 0.02 0.13 0.15 -0.04 1.89 2.15 1id3H1 ILE 64 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 1id3H1 ILE 64 HG13 0.02 0.29 -0.07 -0.04 1.21 1.41 1id3H1 ILE 64 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1id3H1 ILE 64 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1id3H1 LEU 65 H 0.07 0.71 0.09 -0.55 8.37 8.69 1id3H1 LEU 65 HA 0.16 0.04 0.44 -0.75 4.35 4.24 1id3H1 LEU 65 HB2 0.10 0.05 0.14 -0.04 1.64 1.88 1id3H1 LEU 65 HB3 0.13 -0.04 0.04 -0.04 1.64 1.73 1id3H1 LEU 65 HG 0.04 0.04 0.05 -0.04 1.64 1.74 1id3H1 LEU 65 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1id3H1 LEU 65 HD23 0.08 -0.00 0.02 -0.04 0.89 0.94 1id3H1 ASN 66 H 0.10 0.34 -0.61 -0.55 8.53 7.82 1id3H1 ASN 66 HA 0.15 -0.02 0.49 -0.75 4.76 4.63 1id3H1 ASN 66 HB2 0.11 0.14 0.18 -0.04 2.88 3.27 1id3H1 ASN 66 HB3 0.09 0.19 0.17 -0.04 2.79 3.19 1id3H1 ASN 66 HD21 0.04 0.03 0.05 -0.04 7.03 7.11 1id3H1 ASN 66 HD22 0.06 0.11 -0.01 -0.04 7.74 7.85 1id3H1 SER 67 H 0.09 0.46 -0.04 -0.55 8.46 8.43 1id3H1 SER 67 HA 0.07 0.01 0.44 -0.75 4.49 4.26 1id3H1 SER 67 HB2 0.08 0.08 0.13 -0.04 3.95 4.21 1id3H1 SER 67 HB3 0.06 -0.03 0.09 -0.04 3.93 4.01 1id3H1 PHE 68 H 0.22 0.52 -0.29 -0.55 8.34 8.23 1id3H1 PHE 68 HA 0.01 0.02 0.41 -0.75 4.62 4.31 1id3H1 PHE 68 HB2 0.01 0.03 0.09 -0.04 3.15 3.23 1id3H1 PHE 68 HB3 0.00 0.14 0.17 -0.04 3.06 3.32 1id3H1 PHE 68 HD2 -0.00 -0.00 0.03 -0.04 7.28 7.27 1id3H1 PHE 68 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1id3H1 PHE 68 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1id3H1 VAL 69 H 0.01 0.46 -0.15 -0.55 8.24 8.01 1id3H1 VAL 69 HA -0.43 0.03 0.42 -0.75 4.13 3.40 1id3H1 VAL 69 HB -0.23 0.07 0.21 -0.04 2.12 2.14 1id3H1 VAL 69 HG13 -0.89 -0.02 -0.07 -0.04 0.97 -0.04 1id3H1 VAL 69 HG23 -0.17 0.09 0.11 -0.04 0.95 0.95 1id3H1 ASN 70 H 0.02 0.56 -0.02 -0.55 8.53 8.55 1id3H1 ASN 70 HA 0.06 -0.01 0.42 -0.75 4.76 4.48 1id3H1 ASN 70 HB2 0.05 0.08 0.15 -0.04 2.88 3.12 1id3H1 ASN 70 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 1id3H1 ASN 70 HD21 0.15 -0.19 -0.04 -0.04 7.03 6.91 1id3H1 ASN 70 HD22 0.09 0.05 -0.19 -0.04 7.74 7.65 1id3H1 ASP 71 H 0.03 0.80 -0.20 -0.55 8.40 8.48 1id3H1 ASP 71 HA 0.05 -0.03 0.35 -0.75 4.63 4.24 1id3H1 ASP 71 HB2 0.09 0.11 0.14 -0.04 2.71 3.01 1id3H1 ASP 71 HB3 0.07 0.09 0.23 -0.04 2.70 3.05 1id3H1 ILE 72 H -0.13 0.67 -0.04 -0.55 8.25 8.20 1id3H1 ILE 72 HA -0.05 -0.01 0.43 -0.75 4.18 3.80 1id3H1 ILE 72 HB -0.30 0.07 0.14 -0.04 1.89 1.75 1id3H1 ILE 72 HG12 -0.41 0.40 0.19 -0.04 1.49 1.64 1id3H1 ILE 72 HG13 -0.66 -0.05 0.02 -0.04 1.21 0.48 1id3H1 ILE 72 HG23 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1id3H1 ILE 72 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.82 1id3H1 PHE 73 H 0.04 0.87 -0.04 -0.55 8.34 8.66 1id3H1 PHE 73 HA -0.09 -0.05 0.35 -0.75 4.62 4.08 1id3H1 PHE 73 HB2 -0.10 0.02 0.11 -0.04 3.15 3.14 1id3H1 PHE 73 HB3 -0.03 0.11 0.22 -0.04 3.06 3.31 1id3H1 PHE 73 HD2 -0.02 0.04 -0.28 -0.04 7.28 6.98 1id3H1 PHE 73 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.29 1id3H1 PHE 73 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1id3H1 GLU 74 H 0.24 0.67 -0.17 -0.55 8.60 8.79 1id3H1 GLU 74 HA 0.24 -0.04 0.37 -0.75 4.29 4.10 1id3H1 GLU 74 HB2 0.14 0.01 0.12 -0.04 2.09 2.32 1id3H1 GLU 74 HB3 0.08 0.15 0.15 -0.04 1.99 2.32 1id3H1 GLU 74 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.32 1id3H1 GLU 74 HG3 0.05 -0.04 -0.14 -0.04 2.34 2.17 1id3H1 ARG 75 H 0.02 0.54 -0.03 -0.55 8.46 8.45 1id3H1 ARG 75 HA -0.00 -0.03 0.34 -0.75 4.34 3.90 1id3H1 ARG 75 HB2 -0.04 0.09 0.24 -0.04 1.90 2.15 1id3H1 ARG 75 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 1id3H1 ARG 75 HG2 0.02 0.29 0.09 -0.04 1.67 2.02 1id3H1 ARG 75 HG3 0.00 -0.10 -0.08 -0.04 1.67 1.45 1id3H1 ARG 75 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1id3H1 ARG 75 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1id3H1 ILE 76 H -0.09 0.74 -0.11 -0.55 8.25 8.24 1id3H1 ILE 76 HA -0.08 -0.04 0.40 -0.75 4.18 3.70 1id3H1 ILE 76 HB -0.24 0.11 0.18 -0.04 1.89 1.90 1id3H1 ILE 76 HG12 -0.08 -0.07 -0.02 -0.04 1.49 1.28 1id3H1 ILE 76 HG13 -0.11 0.23 0.05 -0.04 1.21 1.34 1id3H1 ILE 76 HG23 -0.14 -0.04 -0.06 -0.04 0.93 0.65 1id3H1 ILE 76 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.70 1id3H1 ALA 77 H -0.29 0.75 0.16 -0.55 8.40 8.47 1id3H1 ALA 77 HA -0.18 -0.07 0.39 -0.75 4.34 3.73 1id3H1 ALA 77 HB3 -0.25 0.00 0.10 -0.04 1.41 1.22 1id3H1 THR 78 H -0.05 0.79 -0.38 -0.55 8.28 8.09 1id3H1 THR 78 HA -0.03 0.02 0.57 -0.75 4.39 4.19 1id3H1 THR 78 HB -0.02 0.17 0.12 -0.04 4.32 4.55 1id3H1 THR 78 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 1id3H1 GLU 79 H -0.05 0.59 0.14 -0.55 8.60 8.73 1id3H1 GLU 79 HA -0.04 0.02 0.39 -0.75 4.29 3.90 1id3H1 GLU 79 HB2 -0.03 0.16 0.23 -0.04 2.09 2.40 1id3H1 GLU 79 HB3 -0.03 -0.07 0.00 -0.04 1.99 1.85 1id3H1 GLU 79 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1id3H1 GLU 79 HG3 0.00 0.01 0.03 -0.04 2.34 2.33 1id3H1 ALA 80 H -0.07 0.63 -0.29 -0.55 8.40 8.13 1id3H1 ALA 80 HA -0.05 -0.05 0.32 -0.75 4.34 3.80 1id3H1 ALA 80 HB3 -0.08 0.03 -0.03 -0.04 1.41 1.29 1id3H1 SER 81 H -0.07 0.56 -0.14 -0.55 8.46 8.26 1id3H1 SER 81 HA -0.07 -0.05 0.36 -0.75 4.49 3.98 1id3H1 SER 81 HB2 -0.05 0.06 0.19 -0.04 3.95 4.11 1id3H1 SER 81 HB3 -0.07 0.18 0.23 -0.04 3.93 4.23 1id3H1 LYS 82 H -0.15 0.52 -0.28 -0.55 8.42 7.97 1id3H1 LYS 82 HA -0.42 -0.01 0.36 -0.75 4.32 3.50 1id3H1 LYS 82 HB2 -0.22 0.12 0.13 -0.04 1.87 1.86 1id3H1 LYS 82 HB3 -0.73 -0.05 0.03 -0.04 1.79 1.00 1id3H1 LYS 82 HG2 -0.18 -0.06 -0.01 -0.04 1.46 1.18 1id3H1 LYS 82 HG3 -0.11 0.20 0.02 -0.04 1.46 1.53 1id3H1 LYS 82 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1id3H1 LYS 82 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1id3H1 LYS 82 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1id3H1 LYS 82 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1id3H1 LEU 83 H -0.15 0.53 -0.13 -0.55 8.37 8.07 1id3H1 LEU 83 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1id3H1 LEU 83 HB2 -0.04 0.13 0.29 -0.04 1.64 1.97 1id3H1 LEU 83 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 1id3H1 LEU 83 HG 0.01 0.17 0.03 -0.04 1.64 1.80 1id3H1 LEU 83 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1id3H1 LEU 83 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1id3H1 ALA 84 H -0.06 0.41 0.04 -0.55 8.40 8.25 1id3H1 ALA 84 HA -0.01 -0.06 0.36 -0.75 4.34 3.88 1id3H1 ALA 84 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1id3H1 ALA 85 H -0.11 0.56 -0.17 -0.55 8.40 8.12 1id3H1 ALA 85 HA -0.03 -0.03 0.34 -0.75 4.34 3.85 1id3H1 ALA 85 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 1id3H1 TYR 86 H -0.18 0.75 -0.14 -0.55 8.29 8.16 1id3H1 TYR 86 HA -0.00 -0.08 0.38 -0.75 4.56 4.10 1id3H1 TYR 86 HB2 -0.00 0.19 0.22 -0.04 3.06 3.43 1id3H1 TYR 86 HB3 -0.00 -0.14 0.09 -0.04 2.98 2.89 1id3H1 TYR 86 HD2 -0.00 -0.06 -0.02 -0.04 7.15 7.03 1id3H1 TYR 86 HE2 -0.00 -0.05 -0.04 -0.04 6.85 6.71 1id3H1 ASN 87 H 0.07 0.57 -0.32 -0.55 8.53 8.32 1id3H1 ASN 87 HA 0.06 0.17 1.04 -0.75 4.76 5.27 1id3H1 ASN 87 HB2 0.04 -0.02 0.14 -0.04 2.88 2.99 1id3H1 ASN 87 HB3 0.03 -0.07 0.17 -0.04 2.79 2.88 1id3H1 ASN 87 HD21 0.08 -0.06 -0.08 -0.04 7.03 6.93 1id3H1 ASN 87 HD22 0.06 -0.02 -0.14 -0.04 7.74 7.60 1id3H1 LYS 88 H 0.05 0.36 -0.22 -0.55 8.42 8.05 1id3H1 LYS 88 HA 0.02 0.04 0.29 -0.75 4.32 3.92 1id3H1 LYS 88 HB2 0.02 0.01 -0.10 -0.04 1.87 1.76 1id3H1 LYS 88 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1id3H1 LYS 88 HG2 0.02 0.03 0.07 -0.04 1.46 1.55 1id3H1 LYS 88 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1id3H1 LYS 88 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1id3H1 LYS 88 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1id3H1 LYS 88 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 1id3H1 LYS 88 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1id3H1 LYS 89 H 0.01 0.39 -0.60 -0.55 8.42 7.67 1id3H1 LYS 89 HA 0.00 0.08 0.90 -0.75 4.32 4.54 1id3H1 LYS 89 HB2 0.01 0.14 0.09 -0.04 1.87 2.06 1id3H1 LYS 89 HB3 0.00 -0.00 0.14 -0.04 1.79 1.89 1id3H1 LYS 89 HG2 -0.00 -0.38 -0.11 -0.04 1.46 0.92 1id3H1 LYS 89 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1id3H1 LYS 89 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1id3H1 LYS 89 HD3 -0.00 -0.10 -0.02 -0.04 1.68 1.52 1id3H1 LYS 89 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1id3H1 LYS 89 HE3 0.01 0.13 0.03 -0.04 2.99 3.12 1id3H1 SER 90 H -0.00 0.16 0.10 -0.55 8.46 8.18 1id3H1 SER 90 HA -0.01 0.18 0.54 -0.75 4.49 4.45 1id3H1 SER 90 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1id3H1 SER 90 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 1id3H1 THR 91 H -0.01 0.14 -0.48 -0.55 8.28 7.38 1id3H1 THR 91 HA -0.01 0.27 1.02 -0.75 4.39 4.91 1id3H1 THR 91 HB -0.00 -0.06 -0.14 -0.04 4.32 4.07 1id3H1 THR 91 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 1id3H1 ILE 92 H -0.01 0.25 0.10 -0.55 8.25 8.04 1id3H1 ILE 92 HA -0.03 0.08 0.78 -0.75 4.18 4.27 1id3H1 ILE 92 HB -0.02 0.01 0.20 -0.04 1.89 2.03 1id3H1 ILE 92 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 1id3H1 ILE 92 HG13 -0.04 0.03 -0.02 -0.04 1.21 1.14 1id3H1 ILE 92 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.80 1id3H1 ILE 92 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.59 1id3H1 SER 93 H -0.02 0.07 0.03 -0.55 8.46 8.00 1id3H1 SER 93 HA -0.01 0.28 0.68 -0.75 4.49 4.68 1id3H1 SER 93 HB2 -0.00 0.02 0.22 -0.04 3.95 4.14 1id3H1 SER 93 HB3 -0.01 0.14 0.05 -0.04 3.93 4.07 1id3H1 ALA 94 H -0.01 0.17 0.19 -0.55 8.40 8.20 1id3H1 ALA 94 HA -0.03 0.22 0.71 -0.75 4.34 4.48 1id3H1 ALA 94 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 1id3H1 ARG 95 H -0.01 0.03 0.08 -0.55 8.46 8.00 1id3H1 ARG 95 HA -0.01 0.14 0.36 -0.75 4.34 4.08 1id3H1 ARG 95 HB2 -0.00 0.03 0.13 -0.04 1.90 2.01 1id3H1 ARG 95 HB3 -0.00 -0.00 0.05 -0.04 1.80 1.81 1id3H1 ARG 95 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 1id3H1 ARG 95 HG3 -0.00 0.01 0.09 -0.04 1.67 1.72 1id3H1 ARG 95 HD2 0.00 0.03 0.02 -0.04 3.22 3.22 1id3H1 ARG 95 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 1id3H1 GLU 96 H -0.02 -0.01 -0.47 -0.55 8.60 7.55 1id3H1 GLU 96 HA -0.02 0.12 0.43 -0.75 4.29 4.08 1id3H1 GLU 96 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 1id3H1 GLU 96 HB3 -0.04 0.06 -0.01 -0.04 1.99 1.96 1id3H1 GLU 96 HG2 -0.03 0.14 0.12 -0.04 2.34 2.53 1id3H1 GLU 96 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 1id3H1 ILE 97 H -0.05 0.25 -0.18 -0.55 8.25 7.72 1id3H1 ILE 97 HA -0.08 0.00 0.30 -0.75 4.18 3.65 1id3H1 ILE 97 HB -0.05 0.09 0.09 -0.04 1.89 1.97 1id3H1 ILE 97 HG12 -0.07 0.06 0.09 -0.04 1.49 1.54 1id3H1 ILE 97 HG13 -0.08 0.03 0.04 -0.04 1.21 1.16 1id3H1 ILE 97 HG23 -0.09 -0.00 -0.03 -0.04 0.93 0.76 1id3H1 ILE 97 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 1id3H1 GLN 98 H -0.03 0.22 -0.98 -0.55 8.47 7.13 1id3H1 GLN 98 HA -0.03 0.03 0.44 -0.75 4.36 4.04 1id3H1 GLN 98 HB2 -0.02 0.03 0.17 -0.04 2.15 2.29 1id3H1 GLN 98 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 1id3H1 GLN 98 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.32 1id3H1 GLN 98 HG3 -0.01 -0.04 -0.08 -0.04 2.39 2.22 1id3H1 GLN 98 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1id3H1 GLN 98 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1id3H1 THR 99 H -0.01 0.56 0.18 -0.55 8.28 8.46 1id3H1 THR 99 HA -0.00 0.01 0.36 -0.75 4.39 4.00 1id3H1 THR 99 HB -0.00 0.00 0.10 -0.04 4.32 4.38 1id3H1 THR 99 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 1id3H1 ALA 100 H -0.03 0.66 -0.28 -0.55 8.40 8.21 1id3H1 ALA 100 HA -0.02 -0.00 0.35 -0.75 4.34 3.92 1id3H1 ALA 100 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.36 1id3H1 VAL 101 H -0.05 0.48 -0.03 -0.55 8.24 8.09 1id3H1 VAL 101 HA -0.04 -0.11 0.34 -0.75 4.13 3.56 1id3H1 VAL 101 HB -0.03 0.21 0.22 -0.04 2.12 2.48 1id3H1 VAL 101 HG13 -0.02 -0.04 -0.04 -0.04 0.97 0.83 1id3H1 VAL 101 HG23 -0.06 0.10 0.14 -0.04 0.95 1.10 1id3H1 ARG 102 H -0.01 0.44 -0.58 -0.55 8.46 7.75 1id3H1 ARG 102 HA -0.00 -0.05 0.41 -0.75 4.34 3.94 1id3H1 ARG 102 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.91 1id3H1 ARG 102 HB3 -0.00 0.05 0.08 -0.04 1.80 1.89 1id3H1 ARG 102 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.58 1id3H1 ARG 102 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 1id3H1 ARG 102 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.07 1id3H1 ARG 102 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 1id3H1 LEU 103 H -0.01 0.67 0.22 -0.55 8.37 8.71 1id3H1 LEU 103 HA 0.00 -0.01 0.53 -0.75 4.35 4.12 1id3H1 LEU 103 HB2 0.00 0.00 0.25 -0.04 1.64 1.85 1id3H1 LEU 103 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 1id3H1 LEU 103 HG 0.01 0.06 0.04 -0.04 1.64 1.71 1id3H1 LEU 103 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 1id3H1 LEU 103 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1id3H1 ILE 104 H -0.01 0.42 -0.02 -0.55 8.25 8.08 1id3H1 ILE 104 HA -0.00 -0.01 0.34 -0.75 4.18 3.75 1id3H1 ILE 104 HB -0.03 -0.00 -0.01 -0.04 1.89 1.81 1id3H1 ILE 104 HG12 -0.03 -0.08 -0.24 -0.04 1.49 1.09 1id3H1 ILE 104 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.09 1id3H1 ILE 104 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1id3H1 ILE 104 HD13 -0.02 -0.05 -0.06 -0.04 0.88 0.71 1id3H1 LEU 105 H -0.01 0.45 -0.04 -0.55 8.37 8.22 1id3H1 LEU 105 HA 0.00 0.06 0.64 -0.75 4.35 4.30 1id3H1 LEU 105 HB2 -0.01 0.15 0.09 -0.04 1.64 1.84 1id3H1 LEU 105 HB3 -0.00 -0.08 -0.12 -0.04 1.64 1.39 1id3H1 LEU 105 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1id3H1 LEU 105 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 1id3H1 LEU 105 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1id3H1 PRO 106 HA -0.00 0.19 0.54 -0.51 4.44 4.65 1id3H1 PRO 106 HB2 -0.01 -0.12 0.00 -0.04 2.28 2.11 1id3H1 PRO 106 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1id3H1 PRO 106 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1id3H1 PRO 106 HG3 0.00 0.14 0.05 -0.04 2.03 2.19 1id3H1 PRO 106 HD2 0.01 0.00 0.17 -0.04 3.68 3.82 1id3H1 PRO 106 HD3 0.01 0.31 0.26 -0.04 3.65 4.20 1id3H1 GLY 107 H -0.01 0.15 0.15 -0.55 8.43 8.18 1id3H1 GLY 107 HA2 -0.01 0.15 0.33 -0.51 4.01 3.97 1id3H1 GLY 107 HA3 -0.02 0.00 0.45 -0.51 4.01 3.94 1id3H1 GLU 108 H -0.04 0.17 0.11 -0.55 8.60 8.29 1id3H1 GLU 108 HA -0.05 0.07 0.41 -0.75 4.29 3.97 1id3H1 GLU 108 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 1id3H1 GLU 108 HB3 -0.14 0.04 0.02 -0.04 1.99 1.86 1id3H1 GLU 108 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 1id3H1 GLU 108 HG3 -0.29 -0.02 0.11 -0.04 2.34 2.09 1id3H1 LEU 109 H -0.08 0.13 -0.64 -0.55 8.37 7.24 1id3H1 LEU 109 HA -0.18 0.06 0.58 -0.75 4.35 4.05 1id3H1 LEU 109 HB2 -0.07 -0.08 -0.02 -0.04 1.64 1.42 1id3H1 LEU 109 HB3 -0.03 0.16 -0.07 -0.04 1.64 1.66 1id3H1 LEU 109 HG -0.00 -0.00 0.03 -0.04 1.64 1.62 1id3H1 LEU 109 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.84 1id3H1 LEU 109 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1id3H1 ALA 110 H -0.03 0.71 0.04 -0.55 8.40 8.57 1id3H1 ALA 110 HA -0.00 0.04 0.50 -0.75 4.34 4.12 1id3H1 ALA 110 HB3 -0.00 0.05 -0.07 -0.04 1.41 1.35 1id3H1 LYS 111 H 0.01 0.29 -0.22 -0.55 8.42 7.94 1id3H1 LYS 111 HA 0.05 0.06 0.34 -0.75 4.32 4.01 1id3H1 LYS 111 HB2 0.06 0.03 0.07 -0.04 1.87 1.99 1id3H1 LYS 111 HB3 0.20 0.09 0.20 -0.04 1.79 2.24 1id3H1 LYS 111 HG2 0.13 -0.02 -0.13 -0.04 1.46 1.41 1id3H1 LYS 111 HG3 0.06 0.00 -0.01 -0.04 1.46 1.47 1id3H1 LYS 111 HD2 0.06 -0.00 -0.02 -0.04 1.69 1.70 1id3H1 LYS 111 HD3 0.08 -0.03 0.01 -0.04 1.68 1.70 1id3H1 LYS 111 HE2 0.40 0.05 0.07 -0.04 2.99 3.48 1id3H1 LYS 111 HE3 0.12 -0.01 -0.01 -0.04 2.99 3.05 1id3H1 HIS 112 H 0.23 0.47 -0.00 -0.55 8.41 8.56 1id3H1 HIS 112 HA 0.00 -0.02 0.24 -0.75 4.63 4.10 1id3H1 HIS 112 HB2 0.01 0.05 0.09 -0.04 3.26 3.37 1id3H1 HIS 112 HB3 0.01 -0.02 0.04 -0.04 3.20 3.18 1id3H1 HIS 112 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1id3H1 HIS 112 HE1 0.01 -0.04 0.05 -0.04 7.75 7.72 1id3H1 ALA 113 H 0.07 0.35 -0.61 -0.55 8.40 7.66 1id3H1 ALA 113 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1id3H1 ALA 113 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1id3H1 VAL 114 H 0.02 0.53 -0.02 -0.55 8.24 8.22 1id3H1 VAL 114 HA -0.00 -0.07 0.30 -0.75 4.13 3.60 1id3H1 VAL 114 HB 0.02 0.16 0.12 -0.04 2.12 2.38 1id3H1 VAL 114 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.77 1id3H1 VAL 114 HG23 0.00 0.05 0.06 -0.04 0.95 1.02 1id3H1 SER 115 H 0.03 0.53 -0.48 -0.55 8.46 7.99 1id3H1 SER 115 HA 0.00 -0.02 0.40 -0.75 4.49 4.12 1id3H1 SER 115 HB2 0.01 0.06 -0.00 -0.04 3.95 3.97 1id3H1 SER 115 HB3 -0.01 0.00 0.18 -0.04 3.93 4.06 1id3H1 GLU 116 H 0.01 0.57 0.14 -0.55 8.60 8.77 1id3H1 GLU 116 HA 0.00 -0.11 0.33 -0.75 4.29 3.75 1id3H1 GLU 116 HB2 0.02 0.23 0.26 -0.04 2.09 2.56 1id3H1 GLU 116 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 1id3H1 GLU 116 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 1id3H1 GLU 116 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 1id3H1 GLY 117 H -0.00 0.52 -0.54 -0.55 8.43 7.86 1id3H1 GLY 117 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.87 1id3H1 GLY 117 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.73 1id3H1 THR 118 H -0.00 0.73 0.18 -0.55 8.28 8.64 1id3H1 THR 118 HA 0.00 -0.07 0.36 -0.75 4.39 3.93 1id3H1 THR 118 HB 0.01 -0.10 0.11 -0.04 4.32 4.30 1id3H1 THR 118 HG23 0.00 0.13 0.13 -0.04 1.22 1.44 1id3H1 ARG 119 H 0.00 0.53 -0.42 -0.55 8.46 8.02 1id3H1 ARG 119 HA 0.01 0.03 0.52 -0.75 4.34 4.14 1id3H1 ARG 119 HB2 0.00 0.07 0.09 -0.04 1.90 2.02 1id3H1 ARG 119 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1id3H1 ARG 119 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1id3H1 ARG 119 HG3 -0.00 0.06 -0.15 -0.04 1.67 1.54 1id3H1 ARG 119 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 1id3H1 ARG 119 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.14 1id3H1 ALA 120 H 0.01 0.44 0.05 -0.55 8.40 8.35 1id3H1 ALA 120 HA 0.03 -0.03 0.27 -0.75 4.34 3.86 1id3H1 ALA 120 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 1id3H1 VAL 121 H 0.02 0.39 -0.52 -0.55 8.24 7.57 1id3H1 VAL 121 HA 0.06 0.07 0.47 -0.75 4.13 3.98 1id3H1 VAL 121 HB 0.02 0.05 0.07 -0.04 2.12 2.23 1id3H1 VAL 121 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.85 1id3H1 VAL 121 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1id3H1 THR 122 H 0.04 0.57 0.05 -0.55 8.28 8.39 1id3H1 THR 122 HA 0.04 -0.01 0.46 -0.75 4.39 4.12 1id3H1 THR 122 HB 0.02 0.04 0.23 -0.04 4.32 4.57 1id3H1 THR 122 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.11 1id3H1 LYS 123 H 0.05 0.65 -0.13 -0.55 8.42 8.43 1id3H1 LYS 123 HA 0.03 -0.01 0.31 -0.75 4.32 3.89 1id3H1 LYS 123 HB2 0.03 -0.06 -0.02 -0.04 1.87 1.78 1id3H1 LYS 123 HB3 0.06 0.09 -0.12 -0.04 1.79 1.78 1id3H1 LYS 123 HG2 0.05 0.04 0.07 -0.04 1.46 1.57 1id3H1 LYS 123 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 1id3H1 LYS 123 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1id3H1 LYS 123 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 1id3H1 LYS 123 HE2 0.02 -0.02 0.00 -0.04 2.99 2.94 1id3H1 LYS 123 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1id3H1 TYR 124 H 0.15 0.26 -1.23 -0.55 8.29 6.93 1id3H1 TYR 124 HA 0.01 0.12 0.80 -0.75 4.56 4.73 1id3H1 TYR 124 HB2 0.01 0.09 0.10 -0.04 3.06 3.21 1id3H1 TYR 124 HB3 0.00 0.19 0.21 -0.04 2.98 3.34 1id3H1 TYR 124 HD2 0.01 0.02 -0.04 -0.04 7.15 7.09 1id3H1 TYR 124 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1id3H1 SER 125 H 0.06 0.49 0.08 -0.55 8.46 8.54 1id3H1 SER 125 HA -0.13 0.08 0.61 -0.75 4.49 4.30 1id3H1 SER 125 HB2 0.01 0.10 0.19 -0.04 3.95 4.20 1id3H1 SER 125 HB3 -0.01 -0.08 0.22 -0.04 3.93 4.01 1id3H1 SER 126 H -0.07 0.21 -1.00 -0.55 8.46 7.05 1id3H1 SER 126 HA -0.04 0.05 0.48 -0.75 4.49 4.23 1id3H1 SER 126 HB2 -0.03 -0.12 0.06 -0.04 3.95 3.82 1id3H1 SER 126 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.88 1id3H1 SER 127 H -0.12 0.41 -1.25 -0.55 8.46 6.96 1id3H1 SER 127 HA -0.18 0.14 0.34 -0.75 4.49 4.04 1id3H1 SER 127 HB2 -0.15 -0.03 0.15 -0.04 3.95 3.89 1id3H1 SER 127 HB3 -0.23 0.04 0.09 -0.04 3.93 3.79 1id3H1 THR 128 H -0.06 0.70 -0.76 -0.55 8.28 7.61 1id3H1 THR 128 HA -0.04 0.15 0.68 -0.75 4.39 4.43 1id3H1 THR 128 HB -0.02 -0.11 0.14 -0.04 4.32 4.29 1id3H1 THR 128 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.95 1id3H1 GLN 129 H -0.02 0.03 0.07 -0.55 8.47 8.00 1id3H1 GLN 129 HA -0.01 0.10 0.44 -0.75 4.36 4.14 1id3H1 GLN 129 HB2 -0.01 0.11 0.06 -0.04 2.15 2.27 1id3H1 GLN 129 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1id3H1 GLN 129 HG2 -0.01 -0.01 0.14 -0.04 2.40 2.48 1id3H1 GLN 129 HG3 -0.01 -0.49 0.18 -0.04 2.39 2.03 1id3H1 GLN 129 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 1id3H1 GLN 129 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1id3H1 ALA 130 H -0.01 -0.03 0.01 -0.55 8.40 7.82 1id3H1 ALA 130 HA -0.01 -0.00 0.19 -0.75 4.34 3.77 1id3H1 ALA 130 HB3 -0.01 0.11 -0.01 -0.04 1.41 1.46