============================================================================= 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. HIS 2 0.900 82.211 121.310 -4.846 -99.200 -91.000 TYR 4 0.840 78.732 118.021 -4.479 -99.200 -91.000 TYR 17 0.840 72.774 104.573 1.678 -99.200 -91.000 PHE 30 1.000 68.077 94.413 14.515 -99.200 -91.000 PHE 41 1.000 58.524 89.855 24.686 -99.200 -91.000 PHE 47 1.000 67.279 86.081 20.503 -99.200 -91.000 TYR 62 0.840 57.480 98.026 10.249 -99.200 -91.000 PHE 67 1.000 62.080 105.863 7.667 -99.200 -91.000 HIS 76 0.900 47.058 113.599 0.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aoiA1 PRO 38 HA 0.01 -0.08 0.19 -0.51 4.44 4.05 1aoiA1 PRO 38 HB2 -0.00 0.04 -0.13 -0.04 2.28 2.14 1aoiA1 PRO 38 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1aoiA1 PRO 38 HG2 -0.00 -0.00 0.00 -0.04 2.03 1.98 1aoiA1 PRO 38 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1aoiA1 PRO 38 HD2 -0.01 -0.00 0.02 -0.04 3.68 3.65 1aoiA1 PRO 38 HD3 -0.01 -0.01 0.03 -0.04 3.65 3.62 1aoiA1 HIS 39 H 0.08 0.09 0.11 -0.55 8.41 8.14 1aoiA1 HIS 39 HA -0.10 0.16 0.71 -0.75 4.63 4.65 1aoiA1 HIS 39 HB2 -0.09 0.01 0.05 -0.04 3.26 3.19 1aoiA1 HIS 39 HB3 -0.09 -0.02 0.04 -0.04 3.20 3.09 1aoiA1 HIS 39 HD2 -0.28 -0.03 -0.32 -0.04 6.97 6.29 1aoiA1 HIS 39 HE1 -0.39 0.01 -0.05 -0.04 7.75 7.29 1aoiA1 ARG 40 H -0.82 0.24 0.08 -0.55 8.46 7.41 1aoiA1 ARG 40 HA -0.10 0.02 0.66 -0.75 4.34 4.15 1aoiA1 ARG 40 HB2 -0.08 0.08 -0.57 -0.04 1.90 1.29 1aoiA1 ARG 40 HB3 -0.12 0.00 -0.04 -0.04 1.80 1.59 1aoiA1 ARG 40 HG2 -0.02 0.09 -0.06 -0.04 1.67 1.64 1aoiA1 ARG 40 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.67 1aoiA1 ARG 40 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 1aoiA1 ARG 40 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1aoiA1 TYR 41 H 0.06 0.11 0.12 -0.55 8.29 8.03 1aoiA1 TYR 41 HA -0.08 0.10 0.68 -0.75 4.56 4.50 1aoiA1 TYR 41 HB2 0.02 -0.02 0.13 -0.04 3.06 3.15 1aoiA1 TYR 41 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 1aoiA1 TYR 41 HD2 0.07 0.00 0.03 -0.04 7.15 7.21 1aoiA1 TYR 41 HE2 0.09 0.03 -0.02 -0.04 6.85 6.90 1aoiA1 ARG 42 H 0.11 0.09 0.15 -0.55 8.46 8.26 1aoiA1 ARG 42 HA 0.02 0.18 0.45 -0.75 4.34 4.24 1aoiA1 ARG 42 HB2 0.04 -0.07 0.09 -0.04 1.90 1.91 1aoiA1 ARG 42 HB3 0.02 0.13 0.03 -0.04 1.80 1.94 1aoiA1 ARG 42 HG2 -0.01 0.05 0.03 -0.04 1.67 1.71 1aoiA1 ARG 42 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.68 1aoiA1 ARG 42 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 1aoiA1 ARG 42 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1aoiA1 PRO 43 HA 0.02 -0.07 0.50 -0.51 4.44 4.38 1aoiA1 PRO 43 HB2 0.01 0.05 0.09 -0.04 2.28 2.38 1aoiA1 PRO 43 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1aoiA1 PRO 43 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 1aoiA1 PRO 43 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1aoiA1 PRO 43 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 1aoiA1 PRO 43 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1aoiA1 GLY 44 H 0.01 0.05 0.23 -0.55 8.43 8.17 1aoiA1 GLY 44 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1aoiA1 GLY 44 HA3 0.00 0.27 0.60 -0.51 4.01 4.38 1aoiA1 THR 45 H 0.01 0.59 -0.05 -0.55 8.28 8.28 1aoiA1 THR 45 HA -0.02 0.18 0.60 -0.75 4.39 4.40 1aoiA1 THR 45 HB 0.03 -0.02 0.10 -0.04 4.32 4.40 1aoiA1 THR 45 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.03 1aoiA1 VAL 46 H -0.04 0.18 0.06 -0.55 8.24 7.89 1aoiA1 VAL 46 HA -0.17 0.11 0.47 -0.75 4.13 3.78 1aoiA1 VAL 46 HB -0.02 -0.03 0.09 -0.04 2.12 2.11 1aoiA1 VAL 46 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.84 1aoiA1 VAL 46 HG23 -0.08 0.02 0.05 -0.04 0.95 0.90 1aoiA1 ALA 47 H -0.02 0.00 -0.32 -0.55 8.40 7.51 1aoiA1 ALA 47 HA -0.01 0.07 0.27 -0.75 4.34 3.91 1aoiA1 ALA 47 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1aoiA1 LEU 48 H -0.03 0.25 -0.44 -0.55 8.37 7.60 1aoiA1 LEU 48 HA -0.02 0.03 0.45 -0.75 4.35 4.06 1aoiA1 LEU 48 HB2 -0.03 0.19 0.34 -0.04 1.64 2.10 1aoiA1 LEU 48 HB3 -0.04 0.00 0.12 -0.04 1.64 1.68 1aoiA1 LEU 48 HG -0.02 -0.03 0.05 -0.04 1.64 1.59 1aoiA1 LEU 48 HD13 -0.01 0.00 0.06 -0.04 0.93 0.95 1aoiA1 LEU 48 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1aoiA1 ARG 49 H -0.08 0.44 -0.03 -0.55 8.46 8.23 1aoiA1 ARG 49 HA -0.07 0.04 0.47 -0.75 4.34 4.03 1aoiA1 ARG 49 HB2 -0.10 -0.02 0.11 -0.04 1.90 1.85 1aoiA1 ARG 49 HB3 -0.10 0.01 0.11 -0.04 1.80 1.78 1aoiA1 ARG 49 HG2 -0.15 0.03 0.16 -0.04 1.67 1.68 1aoiA1 ARG 49 HG3 -0.12 0.03 -0.15 -0.04 1.67 1.38 1aoiA1 ARG 49 HD2 -0.13 -0.00 -0.02 -0.04 3.22 3.03 1aoiA1 ARG 49 HD3 -0.16 -0.00 0.01 -0.04 3.22 3.02 1aoiA1 GLU 50 H -0.06 0.45 -0.34 -0.55 8.60 8.11 1aoiA1 GLU 50 HA -0.22 0.01 0.51 -0.75 4.29 3.84 1aoiA1 GLU 50 HB2 0.02 0.18 0.15 -0.04 2.09 2.40 1aoiA1 GLU 50 HB3 0.16 -0.04 -0.04 -0.04 1.99 2.04 1aoiA1 GLU 50 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 1aoiA1 GLU 50 HG3 -0.04 0.15 -0.04 -0.04 2.34 2.37 1aoiA1 ILE 51 H -0.01 0.52 -0.10 -0.55 8.25 8.12 1aoiA1 ILE 51 HA 0.07 0.01 0.46 -0.75 4.18 3.95 1aoiA1 ILE 51 HB -0.01 0.20 0.29 -0.04 1.89 2.33 1aoiA1 ILE 51 HG12 0.01 -0.04 0.04 -0.04 1.49 1.45 1aoiA1 ILE 51 HG13 0.01 0.18 0.09 -0.04 1.21 1.45 1aoiA1 ILE 51 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 1aoiA1 ILE 51 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1aoiA1 ARG 52 H -0.04 0.50 -0.02 -0.55 8.46 8.35 1aoiA1 ARG 52 HA -0.02 0.01 0.24 -0.75 4.34 3.81 1aoiA1 ARG 52 HB2 -0.06 0.05 0.18 -0.04 1.90 2.04 1aoiA1 ARG 52 HB3 -0.04 -0.02 0.06 -0.04 1.80 1.75 1aoiA1 ARG 52 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1aoiA1 ARG 52 HG3 -0.03 0.17 0.11 -0.04 1.67 1.87 1aoiA1 ARG 52 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.09 1aoiA1 ARG 52 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.15 1aoiA1 ARG 53 H -0.14 0.46 -0.31 -0.55 8.46 7.91 1aoiA1 ARG 53 HA -0.12 0.01 0.44 -0.75 4.34 3.91 1aoiA1 ARG 53 HB2 -0.22 -0.03 0.12 -0.04 1.90 1.73 1aoiA1 ARG 53 HB3 -0.44 0.06 0.22 -0.04 1.80 1.60 1aoiA1 ARG 53 HG2 -0.44 0.02 -0.42 -0.04 1.67 0.79 1aoiA1 ARG 53 HG3 -0.21 -0.05 -0.01 -0.04 1.67 1.36 1aoiA1 ARG 53 HD2 -0.94 0.01 -0.02 -0.04 3.22 2.23 1aoiA1 ARG 53 HD3 -0.28 -0.04 -0.03 -0.04 3.22 2.82 1aoiA1 TYR 54 H -0.23 0.73 0.10 -0.55 8.29 8.34 1aoiA1 TYR 54 HA -0.02 -0.03 0.49 -0.75 4.56 4.24 1aoiA1 TYR 54 HB2 -0.03 0.08 0.11 -0.04 3.06 3.18 1aoiA1 TYR 54 HB3 -0.03 -0.03 -0.00 -0.04 2.98 2.88 1aoiA1 TYR 54 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 1aoiA1 TYR 54 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.71 1aoiA1 GLN 55 H 0.04 0.60 -0.19 -0.55 8.47 8.38 1aoiA1 GLN 55 HA 0.05 0.04 0.52 -0.75 4.36 4.21 1aoiA1 GLN 55 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 1aoiA1 GLN 55 HB3 0.02 -0.06 0.02 -0.04 2.02 1.96 1aoiA1 GLN 55 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 1aoiA1 GLN 55 HG3 0.04 0.11 0.02 -0.04 2.39 2.51 1aoiA1 GLN 55 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1aoiA1 GLN 55 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1aoiA1 LYS 56 H -0.01 0.26 -0.26 -0.55 8.42 7.87 1aoiA1 LYS 56 HA -0.00 -0.02 0.40 -0.75 4.32 3.95 1aoiA1 LYS 56 HB2 -0.03 0.12 0.22 -0.04 1.87 2.14 1aoiA1 LYS 56 HB3 -0.02 -0.12 0.02 -0.04 1.79 1.63 1aoiA1 LYS 56 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.36 1aoiA1 LYS 56 HG3 -0.02 0.28 0.16 -0.04 1.46 1.84 1aoiA1 LYS 56 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1aoiA1 LYS 56 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.54 1aoiA1 LYS 56 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1aoiA1 LYS 56 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1aoiA1 SER 57 H 0.02 0.35 -0.05 -0.55 8.46 8.23 1aoiA1 SER 57 HA 0.01 0.05 0.64 -0.75 4.49 4.44 1aoiA1 SER 57 HB2 0.04 -0.29 0.21 -0.04 3.95 3.86 1aoiA1 SER 57 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1aoiA1 THR 58 H 0.02 -0.11 0.20 -0.55 8.28 7.85 1aoiA1 THR 58 HA 0.02 0.30 0.76 -0.75 4.39 4.71 1aoiA1 THR 58 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1aoiA1 THR 58 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 1aoiA1 GLU 59 H 0.03 -0.09 0.15 -0.55 8.60 8.14 1aoiA1 GLU 59 HA 0.00 -0.02 0.42 -0.75 4.29 3.94 1aoiA1 GLU 59 HB2 0.02 0.21 0.05 -0.04 2.09 2.32 1aoiA1 GLU 59 HB3 0.01 -0.04 0.16 -0.04 1.99 2.07 1aoiA1 GLU 59 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 1aoiA1 GLU 59 HG3 0.03 -0.21 0.21 -0.04 2.34 2.33 1aoiA1 LEU 60 H -0.02 -0.01 0.18 -0.55 8.37 7.97 1aoiA1 LEU 60 HA -0.05 0.14 0.54 -0.75 4.35 4.22 1aoiA1 LEU 60 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.60 1aoiA1 LEU 60 HB3 -0.11 -0.10 0.12 -0.04 1.64 1.51 1aoiA1 LEU 60 HG -0.05 -0.00 0.10 -0.04 1.64 1.65 1aoiA1 LEU 60 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.78 1aoiA1 LEU 60 HD23 -0.08 0.04 -0.01 -0.04 0.89 0.80 1aoiA1 LEU 61 H -0.08 -0.03 0.18 -0.55 8.37 7.89 1aoiA1 LEU 61 HA -0.06 0.27 1.00 -0.75 4.35 4.80 1aoiA1 LEU 61 HB2 -0.11 -0.04 -0.04 -0.04 1.64 1.40 1aoiA1 LEU 61 HB3 -0.18 -0.02 0.05 -0.04 1.64 1.44 1aoiA1 LEU 61 HG -0.08 0.05 -0.36 -0.04 1.64 1.21 1aoiA1 LEU 61 HD13 -0.21 0.00 -0.08 -0.04 0.93 0.61 1aoiA1 LEU 61 HD23 -0.13 0.05 -0.17 -0.04 0.89 0.60 1aoiA1 ILE 62 H -0.09 -0.05 0.12 -0.55 8.25 7.68 1aoiA1 ILE 62 HA -0.01 0.18 0.75 -0.75 4.18 4.34 1aoiA1 ILE 62 HB -0.11 -0.03 0.00 -0.04 1.89 1.71 1aoiA1 ILE 62 HG12 0.02 0.07 -0.02 -0.04 1.49 1.52 1aoiA1 ILE 62 HG13 -0.05 -0.10 0.01 -0.04 1.21 1.03 1aoiA1 ILE 62 HG23 0.12 0.03 0.02 -0.04 0.93 1.06 1aoiA1 ILE 62 HD13 0.04 0.01 -0.01 -0.04 0.88 0.89 1aoiA1 ARG 63 H 0.02 0.14 0.10 -0.55 8.46 8.17 1aoiA1 ARG 63 HA 0.00 0.13 0.67 -0.75 4.34 4.39 1aoiA1 ARG 63 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 1aoiA1 ARG 63 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 1aoiA1 ARG 63 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 1aoiA1 ARG 63 HG3 0.00 0.08 -0.07 -0.04 1.67 1.64 1aoiA1 ARG 63 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1aoiA1 ARG 63 HD3 0.00 0.04 0.01 -0.04 3.22 3.24 1aoiA1 LYS 64 H 0.01 0.21 0.15 -0.55 8.42 8.23 1aoiA1 LYS 64 HA 0.05 0.06 0.36 -0.75 4.32 4.03 1aoiA1 LYS 64 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 1aoiA1 LYS 64 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1aoiA1 LYS 64 HG2 -0.03 0.06 0.08 -0.04 1.46 1.52 1aoiA1 LYS 64 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 1aoiA1 LYS 64 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1aoiA1 LYS 64 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1aoiA1 LYS 64 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1aoiA1 LYS 64 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 1aoiA1 LEU 65 H 0.03 0.12 -0.09 -0.55 8.37 7.88 1aoiA1 LEU 65 HA 0.03 0.06 0.47 -0.75 4.35 4.16 1aoiA1 LEU 65 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 1aoiA1 LEU 65 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 1aoiA1 LEU 65 HG 0.01 0.01 -0.29 -0.04 1.64 1.33 1aoiA1 LEU 65 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1aoiA1 LEU 65 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 1aoiA1 PRO 66 HA 0.01 0.06 0.37 -0.51 4.44 4.36 1aoiA1 PRO 66 HB2 0.07 0.06 0.05 -0.04 2.28 2.42 1aoiA1 PRO 66 HB3 0.02 0.05 0.07 -0.04 2.02 2.13 1aoiA1 PRO 66 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1aoiA1 PRO 66 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1aoiA1 PRO 66 HD2 0.05 0.42 -0.47 -0.04 3.68 3.65 1aoiA1 PRO 66 HD3 0.03 0.00 0.01 -0.04 3.65 3.65 1aoiA1 PHE 67 H 0.18 0.48 -0.28 -0.55 8.34 8.16 1aoiA1 PHE 67 HA -0.03 0.01 0.36 -0.75 4.62 4.21 1aoiA1 PHE 67 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 1aoiA1 PHE 67 HB3 -0.03 0.12 0.07 -0.04 3.06 3.18 1aoiA1 PHE 67 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.12 1aoiA1 PHE 67 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.28 1aoiA1 PHE 67 HZ -0.01 0.09 -0.25 -0.04 7.32 7.11 1aoiA1 GLN 68 H 0.11 0.64 -0.05 -0.55 8.47 8.62 1aoiA1 GLN 68 HA -0.05 -0.05 0.38 -0.75 4.36 3.89 1aoiA1 GLN 68 HB2 0.04 0.04 0.16 -0.04 2.15 2.35 1aoiA1 GLN 68 HB3 0.00 0.15 0.29 -0.04 2.02 2.41 1aoiA1 GLN 68 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.33 1aoiA1 GLN 68 HG3 -0.06 -0.02 -0.10 -0.04 2.39 2.17 1aoiA1 GLN 68 HE21 0.04 -0.03 0.00 -0.04 6.97 6.94 1aoiA1 GLN 68 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 1aoiA1 ARG 69 H -0.04 0.72 -0.07 -0.55 8.46 8.52 1aoiA1 ARG 69 HA -0.07 -0.03 0.32 -0.75 4.34 3.80 1aoiA1 ARG 69 HB2 -0.03 0.08 0.11 -0.04 1.90 2.02 1aoiA1 ARG 69 HB3 -0.05 0.06 0.02 -0.04 1.80 1.79 1aoiA1 ARG 69 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.59 1aoiA1 ARG 69 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1aoiA1 ARG 69 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1aoiA1 ARG 69 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1aoiA1 LEU 70 H -0.15 0.60 -0.10 -0.55 8.37 8.17 1aoiA1 LEU 70 HA -0.13 0.00 0.50 -0.75 4.35 3.97 1aoiA1 LEU 70 HB2 -0.13 0.03 0.11 -0.04 1.64 1.61 1aoiA1 LEU 70 HB3 -0.35 0.07 0.19 -0.04 1.64 1.51 1aoiA1 LEU 70 HG -0.21 -0.00 -0.15 -0.04 1.64 1.24 1aoiA1 LEU 70 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 1aoiA1 LEU 70 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 1aoiA1 VAL 71 H -0.43 0.72 0.04 -0.55 8.24 8.02 1aoiA1 VAL 71 HA -0.29 -0.01 0.40 -0.75 4.13 3.48 1aoiA1 VAL 71 HB -0.42 0.17 0.21 -0.04 2.12 2.04 1aoiA1 VAL 71 HG13 -0.61 -0.02 -0.14 -0.04 0.97 0.15 1aoiA1 VAL 71 HG23 -0.59 0.00 0.03 -0.04 0.95 0.35 1aoiA1 ARG 72 H -0.27 0.57 -0.08 -0.55 8.46 8.11 1aoiA1 ARG 72 HA -0.12 -0.02 0.36 -0.75 4.34 3.80 1aoiA1 ARG 72 HB2 -0.10 0.12 0.10 -0.04 1.90 1.98 1aoiA1 ARG 72 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1aoiA1 ARG 72 HG2 -0.08 -0.04 -0.00 -0.04 1.67 1.51 1aoiA1 ARG 72 HG3 -0.28 0.11 0.07 -0.04 1.67 1.52 1aoiA1 ARG 72 HD2 -0.05 0.00 -0.10 -0.04 3.22 3.03 1aoiA1 ARG 72 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1aoiA1 GLU 73 H -0.12 0.52 -0.18 -0.55 8.60 8.28 1aoiA1 GLU 73 HA -0.06 -0.02 0.46 -0.75 4.29 3.91 1aoiA1 GLU 73 HB2 -0.07 0.02 0.15 -0.04 2.09 2.15 1aoiA1 GLU 73 HB3 -0.10 0.12 0.22 -0.04 1.99 2.19 1aoiA1 GLU 73 HG2 -0.09 0.00 -0.24 -0.04 2.34 1.97 1aoiA1 GLU 73 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 1aoiA1 ILE 74 H -0.13 0.56 -0.03 -0.55 8.25 8.10 1aoiA1 ILE 74 HA -0.20 0.02 0.41 -0.75 4.18 3.66 1aoiA1 ILE 74 HB -0.10 0.11 0.17 -0.04 1.89 2.03 1aoiA1 ILE 74 HG12 -0.11 -0.04 0.03 -0.04 1.49 1.34 1aoiA1 ILE 74 HG13 -0.12 0.09 0.09 -0.04 1.21 1.23 1aoiA1 ILE 74 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.59 1aoiA1 ILE 74 HD13 -0.09 -0.03 -0.04 -0.04 0.88 0.68 1aoiA1 ALA 75 H -0.05 0.62 -0.03 -0.55 8.40 8.40 1aoiA1 ALA 75 HA 0.13 -0.01 0.45 -0.75 4.34 4.16 1aoiA1 ALA 75 HB3 0.29 0.01 0.06 -0.04 1.41 1.73 1aoiA1 GLN 76 H -0.04 0.47 -0.28 -0.55 8.47 8.08 1aoiA1 GLN 76 HA 0.01 0.11 0.39 -0.75 4.36 4.12 1aoiA1 GLN 76 HB2 -0.01 0.05 0.16 -0.04 2.15 2.31 1aoiA1 GLN 76 HB3 -0.06 0.16 0.07 -0.04 2.02 2.15 1aoiA1 GLN 76 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.32 1aoiA1 GLN 76 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.26 1aoiA1 GLN 76 HE21 0.01 -0.15 0.09 -0.04 6.97 6.88 1aoiA1 GLN 76 HE22 -0.00 0.05 0.03 -0.04 7.69 7.73 1aoiA1 ASP 77 H -0.24 0.41 -0.36 -0.55 8.40 7.65 1aoiA1 ASP 77 HA -0.11 -0.01 0.43 -0.75 4.63 4.19 1aoiA1 ASP 77 HB2 -0.69 0.24 0.14 -0.04 2.71 2.35 1aoiA1 ASP 77 HB3 -0.28 -0.07 0.02 -0.04 2.70 2.33 1aoiA1 PHE 78 H -0.19 0.36 -0.28 -0.55 8.34 7.67 1aoiA1 PHE 78 HA 0.00 0.07 0.67 -0.75 4.62 4.61 1aoiA1 PHE 78 HB2 0.02 0.13 0.16 -0.04 3.15 3.42 1aoiA1 PHE 78 HB3 0.01 -0.08 0.01 -0.04 3.06 2.96 1aoiA1 PHE 78 HD2 0.02 0.01 -0.05 -0.04 7.28 7.21 1aoiA1 PHE 78 HE2 0.00 -0.04 -0.06 -0.04 7.38 7.24 1aoiA1 PHE 78 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1aoiA1 LYS 79 H 0.11 0.57 0.07 -0.55 8.42 8.61 1aoiA1 LYS 79 HA 0.05 0.03 0.36 -0.75 4.32 4.02 1aoiA1 LYS 79 HB2 0.06 0.10 -0.05 -0.04 1.87 1.94 1aoiA1 LYS 79 HB3 0.05 -0.07 -0.05 -0.04 1.79 1.68 1aoiA1 LYS 79 HG2 0.02 0.16 -0.10 -0.04 1.46 1.50 1aoiA1 LYS 79 HG3 0.02 -0.03 0.11 -0.04 1.46 1.52 1aoiA1 LYS 79 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1aoiA1 LYS 79 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.51 1aoiA1 LYS 79 HE2 -0.00 0.15 -0.02 -0.04 2.99 3.08 1aoiA1 LYS 79 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1aoiA1 THR 80 H 0.02 0.11 0.09 -0.55 8.28 7.95 1aoiA1 THR 80 HA 0.02 0.15 0.82 -0.75 4.39 4.63 1aoiA1 THR 80 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1aoiA1 THR 80 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1aoiA1 ASP 81 H 0.02 0.10 0.15 -0.55 8.40 8.13 1aoiA1 ASP 81 HA 0.02 -0.01 0.35 -0.75 4.63 4.23 1aoiA1 ASP 81 HB2 0.01 -0.04 -0.05 -0.04 2.71 2.59 1aoiA1 ASP 81 HB3 0.00 0.15 0.21 -0.04 2.70 3.03 1aoiA1 LEU 82 H 0.04 0.10 0.03 -0.55 8.37 7.99 1aoiA1 LEU 82 HA -0.03 0.21 0.98 -0.75 4.35 4.76 1aoiA1 LEU 82 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.61 1aoiA1 LEU 82 HB3 -0.16 0.04 -0.10 -0.04 1.64 1.38 1aoiA1 LEU 82 HG 0.00 0.06 -0.61 -0.04 1.64 1.05 1aoiA1 LEU 82 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 1aoiA1 LEU 82 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1aoiA1 ARG 83 H -0.08 0.19 0.15 -0.55 8.46 8.17 1aoiA1 ARG 83 HA 0.07 0.17 0.86 -0.75 4.34 4.68 1aoiA1 ARG 83 HB2 -0.03 0.00 0.06 -0.04 1.90 1.89 1aoiA1 ARG 83 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 1aoiA1 ARG 83 HG2 0.02 0.05 -0.09 -0.04 1.67 1.61 1aoiA1 ARG 83 HG3 -0.00 0.04 -0.11 -0.04 1.67 1.56 1aoiA1 ARG 83 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 1aoiA1 ARG 83 HD3 0.01 0.03 -0.04 -0.04 3.22 3.17 1aoiA1 PHE 84 H 0.19 0.21 0.07 -0.55 8.34 8.26 1aoiA1 PHE 84 HA 0.02 0.16 0.89 -0.75 4.62 4.93 1aoiA1 PHE 84 HB2 0.02 0.01 0.04 -0.04 3.15 3.17 1aoiA1 PHE 84 HB3 0.03 -0.00 -0.09 -0.04 3.06 2.95 1aoiA1 PHE 84 HD2 0.02 -0.04 -0.19 -0.04 7.28 7.03 1aoiA1 PHE 84 HE2 0.02 0.03 -0.10 -0.04 7.38 7.28 1aoiA1 PHE 84 HZ 0.04 0.04 -0.08 -0.04 7.32 7.28 1aoiA1 GLN 85 H 0.04 0.20 0.08 -0.55 8.47 8.24 1aoiA1 GLN 85 HA 0.05 0.09 0.42 -0.75 4.36 4.18 1aoiA1 GLN 85 HB2 0.02 0.14 0.15 -0.04 2.15 2.42 1aoiA1 GLN 85 HB3 0.06 -0.14 0.16 -0.04 2.02 2.06 1aoiA1 GLN 85 HG2 0.04 -0.17 0.05 -0.04 2.40 2.27 1aoiA1 GLN 85 HG3 0.03 0.05 0.12 -0.04 2.39 2.55 1aoiA1 GLN 85 HE21 0.00 0.07 0.02 -0.04 6.97 7.01 1aoiA1 GLN 85 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1aoiA1 SER 86 H 0.06 0.20 0.23 -0.55 8.46 8.40 1aoiA1 SER 86 HA 0.07 0.12 0.48 -0.75 4.49 4.41 1aoiA1 SER 86 HB2 0.04 0.08 0.16 -0.04 3.95 4.19 1aoiA1 SER 86 HB3 0.04 -0.03 0.17 -0.04 3.93 4.07 1aoiA1 SER 87 H 0.05 0.08 -0.21 -0.55 8.46 7.83 1aoiA1 SER 87 HA 0.04 0.10 0.47 -0.75 4.49 4.35 1aoiA1 SER 87 HB2 0.04 0.07 -0.05 -0.04 3.95 3.97 1aoiA1 SER 87 HB3 0.03 0.07 0.07 -0.04 3.93 4.05 1aoiA1 ALA 88 H 0.09 0.14 -0.32 -0.55 8.40 7.76 1aoiA1 ALA 88 HA 0.10 0.08 0.40 -0.75 4.34 4.17 1aoiA1 ALA 88 HB3 0.20 0.04 0.09 -0.04 1.41 1.70 1aoiA1 VAL 89 H 0.14 0.40 -0.20 -0.55 8.24 8.04 1aoiA1 VAL 89 HA 0.10 0.06 0.41 -0.75 4.13 3.95 1aoiA1 VAL 89 HB 0.07 0.10 0.10 -0.04 2.12 2.35 1aoiA1 VAL 89 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.93 1aoiA1 VAL 89 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1aoiA1 MET 90 H 0.06 0.44 -0.08 -0.55 8.47 8.34 1aoiA1 MET 90 HA 0.00 0.00 0.44 -0.75 4.52 4.21 1aoiA1 MET 90 HB2 0.03 0.05 0.19 -0.04 2.15 2.37 1aoiA1 MET 90 HB3 0.01 0.02 -0.01 -0.04 2.03 2.02 1aoiA1 MET 90 HG2 -0.00 -0.03 0.07 -0.04 2.63 2.62 1aoiA1 MET 90 HG3 0.02 0.02 0.06 -0.04 2.56 2.62 1aoiA1 MET 90 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1aoiA1 ALA 91 H 0.06 0.54 -0.26 -0.55 8.40 8.19 1aoiA1 ALA 91 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 1aoiA1 ALA 91 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 1aoiA1 LEU 92 H 0.11 0.57 -0.01 -0.55 8.37 8.49 1aoiA1 LEU 92 HA 0.11 0.00 0.41 -0.75 4.35 4.12 1aoiA1 LEU 92 HB2 0.21 0.08 0.18 -0.04 1.64 2.06 1aoiA1 LEU 92 HB3 0.24 -0.04 0.00 -0.04 1.64 1.80 1aoiA1 LEU 92 HG 0.12 0.06 0.07 -0.04 1.64 1.86 1aoiA1 LEU 92 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.92 1aoiA1 LEU 92 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 1aoiA1 GLN 93 H 0.07 0.62 -0.18 -0.55 8.47 8.43 1aoiA1 GLN 93 HA -0.58 -0.02 0.47 -0.75 4.36 3.47 1aoiA1 GLN 93 HB2 -0.71 -0.00 0.09 -0.04 2.15 1.49 1aoiA1 GLN 93 HB3 -0.24 0.10 0.17 -0.04 2.02 2.01 1aoiA1 GLN 93 HG2 -0.35 0.01 -0.11 -0.04 2.40 1.91 1aoiA1 GLN 93 HG3 -0.90 -0.07 0.08 -0.04 2.39 1.45 1aoiA1 GLN 93 HE21 -0.18 0.16 -0.16 -0.04 6.97 6.75 1aoiA1 GLN 93 HE22 -0.26 -0.18 0.02 -0.04 7.69 7.23 1aoiA1 GLU 94 H -0.05 0.72 0.01 -0.55 8.60 8.74 1aoiA1 GLU 94 HA -0.05 -0.03 0.45 -0.75 4.29 3.91 1aoiA1 GLU 94 HB2 0.00 0.16 0.26 -0.04 2.09 2.47 1aoiA1 GLU 94 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 1aoiA1 GLU 94 HG2 -0.03 0.01 0.10 -0.04 2.34 2.37 1aoiA1 GLU 94 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1aoiA1 ALA 95 H 0.02 0.67 -0.03 -0.55 8.40 8.52 1aoiA1 ALA 95 HA 0.04 0.01 0.39 -0.75 4.34 4.02 1aoiA1 ALA 95 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1aoiA1 SER 96 H 0.08 0.69 -0.05 -0.55 8.46 8.63 1aoiA1 SER 96 HA 0.15 0.01 0.43 -0.75 4.49 4.33 1aoiA1 SER 96 HB2 0.11 0.03 0.22 -0.04 3.95 4.28 1aoiA1 SER 96 HB3 0.23 -0.08 0.05 -0.04 3.93 4.09 1aoiA1 GLU 97 H -0.02 0.63 0.03 -0.55 8.60 8.69 1aoiA1 GLU 97 HA 0.04 -0.06 0.42 -0.75 4.29 3.94 1aoiA1 GLU 97 HB2 -0.04 0.17 0.20 -0.04 2.09 2.37 1aoiA1 GLU 97 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 1aoiA1 GLU 97 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.27 1aoiA1 GLU 97 HG3 -0.17 0.18 0.15 -0.04 2.34 2.46 1aoiA1 ALA 98 H 0.03 0.65 -0.08 -0.55 8.40 8.46 1aoiA1 ALA 98 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 1aoiA1 ALA 98 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1aoiA1 TYR 99 H 0.17 0.54 -0.30 -0.55 8.29 8.15 1aoiA1 TYR 99 HA -0.01 -0.01 0.44 -0.75 4.56 4.22 1aoiA1 TYR 99 HB2 0.00 -0.01 0.11 -0.04 3.06 3.13 1aoiA1 TYR 99 HB3 0.01 0.22 0.30 -0.04 2.98 3.46 1aoiA1 TYR 99 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1aoiA1 TYR 99 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.72 1aoiA1 LEU 100 H 0.05 0.66 0.13 -0.55 8.37 8.65 1aoiA1 LEU 100 HA -0.50 -0.02 0.49 -0.75 4.35 3.56 1aoiA1 LEU 100 HB2 0.05 0.06 0.18 -0.04 1.64 1.89 1aoiA1 LEU 100 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 1aoiA1 LEU 100 HG 0.16 0.14 0.06 -0.04 1.64 1.96 1aoiA1 LEU 100 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 1aoiA1 LEU 100 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.66 1aoiA1 VAL 101 H 0.02 0.79 -0.01 -0.55 8.24 8.49 1aoiA1 VAL 101 HA 0.20 -0.03 0.35 -0.75 4.13 3.90 1aoiA1 VAL 101 HB 0.02 0.14 0.13 -0.04 2.12 2.37 1aoiA1 VAL 101 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1aoiA1 VAL 101 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1aoiA1 ALA 102 H -0.05 0.49 -0.20 -0.55 8.40 8.09 1aoiA1 ALA 102 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 1aoiA1 ALA 102 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 1aoiA1 LEU 103 H -0.31 0.56 -0.06 -0.55 8.37 8.02 1aoiA1 LEU 103 HA -0.20 -0.00 0.51 -0.75 4.35 3.91 1aoiA1 LEU 103 HB2 -0.65 0.08 0.13 -0.04 1.64 1.16 1aoiA1 LEU 103 HB3 -0.60 0.10 0.16 -0.04 1.64 1.26 1aoiA1 LEU 103 HG -0.34 -0.06 -0.11 -0.04 1.64 1.08 1aoiA1 LEU 103 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 1aoiA1 LEU 103 HD23 -0.33 -0.01 -0.03 -0.04 0.89 0.49 1aoiA1 PHE 104 H -0.14 0.66 -0.21 -0.55 8.34 8.10 1aoiA1 PHE 104 HA -0.05 -0.06 0.43 -0.75 4.62 4.19 1aoiA1 PHE 104 HB2 -0.06 0.26 0.18 -0.04 3.15 3.49 1aoiA1 PHE 104 HB3 -0.04 -0.07 0.03 -0.04 3.06 2.95 1aoiA1 PHE 104 HD2 -0.05 -0.01 -0.11 -0.04 7.28 7.07 1aoiA1 PHE 104 HE2 -0.03 -0.04 -0.07 -0.04 7.38 7.20 1aoiA1 PHE 104 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 1aoiA1 GLU 105 H 0.04 0.31 -0.27 -0.55 8.60 8.13 1aoiA1 GLU 105 HA 0.05 0.01 0.38 -0.75 4.29 3.97 1aoiA1 GLU 105 HB2 0.00 0.20 0.30 -0.04 2.09 2.55 1aoiA1 GLU 105 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1aoiA1 GLU 105 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1aoiA1 GLU 105 HG3 0.04 0.19 0.07 -0.04 2.34 2.59 1aoiA1 ASP 106 H -0.02 0.58 0.05 -0.55 8.40 8.46 1aoiA1 ASP 106 HA -0.01 -0.00 0.35 -0.75 4.63 4.22 1aoiA1 ASP 106 HB2 -0.05 0.09 0.18 -0.04 2.71 2.88 1aoiA1 ASP 106 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1aoiA1 THR 107 H -0.02 0.73 -0.18 -0.55 8.28 8.27 1aoiA1 THR 107 HA 0.00 0.01 0.26 -0.75 4.39 3.91 1aoiA1 THR 107 HB 0.09 0.13 0.11 -0.04 4.32 4.61 1aoiA1 THR 107 HG23 0.07 -0.07 -0.20 -0.04 1.22 0.98 1aoiA1 ASN 108 H 0.06 0.62 -0.32 -0.55 8.53 8.34 1aoiA1 ASN 108 HA 0.05 -0.09 0.31 -0.75 4.76 4.27 1aoiA1 ASN 108 HB2 0.05 0.25 0.23 -0.04 2.88 3.37 1aoiA1 ASN 108 HB3 0.03 0.02 0.07 -0.04 2.79 2.88 1aoiA1 ASN 108 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 1aoiA1 ASN 108 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1aoiA1 LEU 109 H 0.02 0.50 -0.05 -0.55 8.37 8.29 1aoiA1 LEU 109 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 1aoiA1 LEU 109 HB2 -0.00 0.15 0.14 -0.04 1.64 1.89 1aoiA1 LEU 109 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 1aoiA1 LEU 109 HG 0.01 0.20 0.06 -0.04 1.64 1.88 1aoiA1 LEU 109 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1aoiA1 LEU 109 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1aoiA1 CYS 110 H 0.02 0.50 -0.21 -0.55 8.50 8.26 1aoiA1 CYS 110 HA 0.03 0.03 0.50 -0.75 4.58 4.39 1aoiA1 CYS 110 HB2 0.02 0.16 0.22 -0.04 2.97 3.33 1aoiA1 CYS 110 HB3 0.03 -0.09 0.03 -0.04 2.97 2.89 1aoiA1 ALA 111 H 0.04 0.58 -0.02 -0.55 8.40 8.45 1aoiA1 ALA 111 HA 0.04 -0.03 0.33 -0.75 4.34 3.93 1aoiA1 ALA 111 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 1aoiA1 ILE 112 H 0.05 0.65 -0.16 -0.55 8.25 8.24 1aoiA1 ILE 112 HA 0.02 0.24 0.46 -0.75 4.18 4.15 1aoiA1 ILE 112 HB 0.05 0.05 0.10 -0.04 1.89 2.05 1aoiA1 ILE 112 HG12 0.02 0.06 0.02 -0.04 1.49 1.56 1aoiA1 ILE 112 HG13 0.03 0.35 0.06 -0.04 1.21 1.61 1aoiA1 ILE 112 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1aoiA1 ILE 112 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.75 1aoiA1 HIS 113 H 0.14 0.57 -0.25 -0.55 8.41 8.31 1aoiA1 HIS 113 HA 0.00 -0.03 0.41 -0.75 4.63 4.25 1aoiA1 HIS 113 HB2 0.00 0.11 0.21 -0.04 3.26 3.54 1aoiA1 HIS 113 HB3 0.01 0.17 0.19 -0.04 3.20 3.52 1aoiA1 HIS 113 HD2 0.00 -0.01 0.05 -0.04 6.97 6.97 1aoiA1 HIS 113 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1aoiA1 ALA 114 H 0.07 0.42 -0.39 -0.55 8.40 7.95 1aoiA1 ALA 114 HA -0.07 0.10 0.68 -0.75 4.34 4.29 1aoiA1 ALA 114 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 1aoiA1 LYS 115 H -0.04 0.52 -0.67 -0.55 8.42 7.69 1aoiA1 LYS 115 HA -0.02 0.06 0.35 -0.75 4.32 3.96 1aoiA1 LYS 115 HB2 -0.02 0.12 -0.04 -0.04 1.87 1.88 1aoiA1 LYS 115 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 1aoiA1 LYS 115 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 1aoiA1 LYS 115 HG3 -0.07 0.08 -0.12 -0.04 1.46 1.31 1aoiA1 LYS 115 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1aoiA1 LYS 115 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.58 1aoiA1 LYS 115 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 1aoiA1 LYS 115 HE3 -0.06 0.04 0.00 -0.04 2.99 2.93 1aoiA1 ARG 116 H 0.01 0.50 -0.18 -0.55 8.46 8.24 1aoiA1 ARG 116 HA 0.00 0.17 0.91 -0.75 4.34 4.67 1aoiA1 ARG 116 HB2 0.02 0.14 -0.04 -0.04 1.90 1.98 1aoiA1 ARG 116 HB3 0.01 -0.30 0.12 -0.04 1.80 1.60 1aoiA1 ARG 116 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 1aoiA1 ARG 116 HG3 0.01 0.28 -0.20 -0.04 1.67 1.72 1aoiA1 ARG 116 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1aoiA1 ARG 116 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1aoiA1 VAL 117 H 0.01 -0.19 0.17 -0.55 8.24 7.68 1aoiA1 VAL 117 HA 0.01 0.18 0.65 -0.75 4.13 4.22 1aoiA1 VAL 117 HB 0.00 -0.03 -0.01 -0.04 2.12 2.04 1aoiA1 VAL 117 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1aoiA1 VAL 117 HG23 0.00 0.02 -0.21 -0.04 0.95 0.73 1aoiA1 THR 118 H 0.01 -0.15 0.15 -0.55 8.28 7.74 1aoiA1 THR 118 HA 0.01 0.15 0.80 -0.75 4.39 4.59 1aoiA1 THR 118 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 1aoiA1 THR 118 HG23 0.01 0.04 -0.07 -0.04 1.22 1.15 1aoiA1 ILE 119 H 0.02 0.18 0.09 -0.55 8.25 7.99 1aoiA1 ILE 119 HA 0.04 0.06 0.51 -0.75 4.18 4.04 1aoiA1 ILE 119 HB 0.08 0.00 -0.04 -0.04 1.89 1.89 1aoiA1 ILE 119 HG12 0.03 0.01 0.10 -0.04 1.49 1.58 1aoiA1 ILE 119 HG13 0.05 -0.02 0.01 -0.04 1.21 1.21 1aoiA1 ILE 119 HG23 0.05 0.04 -0.12 -0.04 0.93 0.87 1aoiA1 ILE 119 HD13 0.15 0.01 -0.06 -0.04 0.88 0.94 1aoiA1 MET 120 H 0.03 0.09 0.20 -0.55 8.47 8.25 1aoiA1 MET 120 HA 0.03 0.27 0.82 -0.75 4.52 4.89 1aoiA1 MET 120 HB2 0.02 -0.20 0.05 -0.04 2.15 1.98 1aoiA1 MET 120 HB3 0.02 0.07 0.13 -0.04 2.03 2.21 1aoiA1 MET 120 HG2 0.02 0.11 -0.43 -0.04 2.63 2.29 1aoiA1 MET 120 HG3 0.02 -0.02 0.03 -0.04 2.56 2.55 1aoiA1 MET 120 HE3 0.01 0.03 -0.03 -0.04 2.10 2.08 1aoiA1 PRO 121 HA 0.02 0.08 0.45 -0.51 4.44 4.48 1aoiA1 PRO 121 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 1aoiA1 PRO 121 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1aoiA1 PRO 121 HG2 0.02 0.09 0.09 -0.04 2.03 2.19 1aoiA1 PRO 121 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1aoiA1 PRO 121 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1aoiA1 PRO 121 HD3 0.02 0.19 0.22 -0.04 3.65 4.05 1aoiA1 LYS 122 H 0.02 0.17 -0.15 -0.55 8.42 7.90 1aoiA1 LYS 122 HA 0.01 0.07 0.29 -0.75 4.32 3.94 1aoiA1 LYS 122 HB2 0.02 0.03 -0.11 -0.04 1.87 1.76 1aoiA1 LYS 122 HB3 0.02 0.06 0.00 -0.04 1.79 1.83 1aoiA1 LYS 122 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1aoiA1 LYS 122 HG3 0.02 -0.09 0.04 -0.04 1.46 1.39 1aoiA1 LYS 122 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1aoiA1 LYS 122 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1aoiA1 LYS 122 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1aoiA1 LYS 122 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1aoiA1 ASP 123 H 0.02 0.12 -0.34 -0.55 8.40 7.65 1aoiA1 ASP 123 HA 0.02 0.05 0.48 -0.75 4.63 4.43 1aoiA1 ASP 123 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 1aoiA1 ASP 123 HB3 0.03 0.16 0.13 -0.04 2.70 2.97 1aoiA1 ILE 124 H 0.01 0.30 -0.05 -0.55 8.25 7.96 1aoiA1 ILE 124 HA -0.05 0.05 0.43 -0.75 4.18 3.85 1aoiA1 ILE 124 HB -0.02 0.05 0.17 -0.04 1.89 2.06 1aoiA1 ILE 124 HG12 -0.14 0.02 -0.03 -0.04 1.49 1.30 1aoiA1 ILE 124 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 1aoiA1 ILE 124 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.69 1aoiA1 ILE 124 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.74 1aoiA1 GLN 125 H -0.00 0.61 -0.08 -0.55 8.47 8.45 1aoiA1 GLN 125 HA -0.01 -0.01 0.25 -0.75 4.36 3.84 1aoiA1 GLN 125 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 1aoiA1 GLN 125 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 1aoiA1 GLN 125 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 1aoiA1 GLN 125 HG3 0.00 0.07 0.04 -0.04 2.39 2.46 1aoiA1 GLN 125 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 1aoiA1 GLN 125 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 1aoiA1 LEU 126 H 0.00 0.66 -0.05 -0.55 8.37 8.43 1aoiA1 LEU 126 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 1aoiA1 LEU 126 HB2 0.01 0.02 0.12 -0.04 1.64 1.74 1aoiA1 LEU 126 HB3 -0.00 0.06 0.19 -0.04 1.64 1.84 1aoiA1 LEU 126 HG -0.02 -0.01 -0.22 -0.04 1.64 1.35 1aoiA1 LEU 126 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1aoiA1 LEU 126 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1aoiA1 ALA 127 H -0.02 0.50 -0.12 -0.55 8.40 8.22 1aoiA1 ALA 127 HA -0.02 -0.02 0.31 -0.75 4.34 3.85 1aoiA1 ALA 127 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1aoiA1 ARG 128 H -0.02 0.68 -0.08 -0.55 8.46 8.49 1aoiA1 ARG 128 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 1aoiA1 ARG 128 HB2 -0.00 0.11 0.06 -0.04 1.90 2.02 1aoiA1 ARG 128 HB3 0.01 -0.08 -0.07 -0.04 1.80 1.62 1aoiA1 ARG 128 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 1aoiA1 ARG 128 HG3 -0.03 0.12 -0.01 -0.04 1.67 1.72 1aoiA1 ARG 128 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.09 1aoiA1 ARG 128 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.07 1aoiA1 ARG 129 H -0.00 0.69 -0.17 -0.55 8.46 8.42 1aoiA1 ARG 129 HA 0.00 -0.30 0.44 -0.75 4.34 3.73 1aoiA1 ARG 129 HB2 -0.00 0.18 0.26 -0.04 1.90 2.30 1aoiA1 ARG 129 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 1aoiA1 ARG 129 HG2 0.00 -0.06 -0.08 -0.04 1.67 1.49 1aoiA1 ARG 129 HG3 -0.00 0.27 0.08 -0.04 1.67 1.97 1aoiA1 ARG 129 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1aoiA1 ARG 129 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.11 1aoiA1 ILE 130 H -0.01 0.61 0.07 -0.55 8.25 8.37 1aoiA1 ILE 130 HA -0.01 0.02 0.36 -0.75 4.18 3.79 1aoiA1 ILE 130 HB -0.02 0.06 0.09 -0.04 1.89 1.97 1aoiA1 ILE 130 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.43 1aoiA1 ILE 130 HG13 -0.02 0.09 0.08 -0.04 1.21 1.32 1aoiA1 ILE 130 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1aoiA1 ILE 130 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 1aoiA1 ARG 131 H -0.00 0.55 -0.26 -0.55 8.46 8.20 1aoiA1 ARG 131 HA 0.00 0.03 0.48 -0.75 4.34 4.10 1aoiA1 ARG 131 HB2 0.01 0.10 0.17 -0.04 1.90 2.13 1aoiA1 ARG 131 HB3 0.03 -0.07 0.00 -0.04 1.80 1.71 1aoiA1 ARG 131 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1aoiA1 ARG 131 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 1aoiA1 ARG 131 HD2 -0.01 -0.04 -0.17 -0.04 3.22 2.96 1aoiA1 ARG 131 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.17 1aoiA1 GLY 132 H 0.00 0.40 -0.28 -0.55 8.43 8.00 1aoiA1 GLY 132 HA2 0.00 -0.06 0.30 -0.51 4.01 3.74 1aoiA1 GLY 132 HA3 0.00 0.18 0.67 -0.51 4.01 4.35 1aoiA1 GLU 133 H 0.01 0.40 0.04 -0.55 8.60 8.51 1aoiA1 GLU 133 HA 0.01 0.16 0.45 -0.75 4.29 4.15 1aoiA1 GLU 133 HB2 0.03 -0.03 0.03 -0.04 2.09 2.09 1aoiA1 GLU 133 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 1aoiA1 GLU 133 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 1aoiA1 GLU 133 HG3 0.03 0.02 -0.19 -0.04 2.34 2.17 1aoiA1 ARG 134 H 0.01 -0.02 -0.16 -0.55 8.46 7.74 1aoiA1 ARG 134 HA 0.01 0.22 0.82 -0.75 4.34 4.63 1aoiA1 ARG 134 HB2 0.01 -0.09 -0.37 -0.04 1.90 1.41 1aoiA1 ARG 134 HB3 0.00 0.01 -0.19 -0.04 1.80 1.58 1aoiA1 ARG 134 HG2 0.01 0.02 0.00 -0.04 1.67 1.65 1aoiA1 ARG 134 HG3 0.01 0.05 -0.12 -0.04 1.67 1.56 1aoiA1 ARG 134 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 1aoiA1 ARG 134 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 1aoiA1 ALA 135 H 0.00 0.03 0.03 -0.55 8.40 7.92 1aoiA1 ALA 135 HA 0.00 0.22 0.67 -0.75 4.34 4.48 1aoiA1 ALA 135 HB3 -0.00 0.08 0.05 -0.04 1.41 1.50