============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 11 1.040 10.281 68.258 48.276 -99.200 -91.000 TRP6 11 1.020 10.861 66.906 50.134 -99.200 -91.000 HIS 16 0.900 14.207 63.312 49.025 -99.200 -91.000 TYR 22 0.840 10.974 43.482 36.288 -99.200 -91.000 HIS 41 0.900 19.138 63.504 47.518 -99.200 -91.000 HIS 47 0.900 20.062 66.751 50.802 -99.200 -91.000 HIS 48 0.900 25.343 61.758 52.938 -99.200 -91.000 TYR 51 0.840 19.422 52.596 54.062 -99.200 -91.000 TYR 55 0.840 13.253 44.976 52.377 -99.200 -91.000 PHE 56 1.000 10.180 37.962 44.533 -99.200 -91.000 PHE 63 1.000 5.887 34.286 57.088 -99.200 -91.000 TYR 65 0.840 11.793 34.666 51.272 -99.200 -91.000 PHE 72 1.000 23.768 53.856 47.053 -99.200 -91.000 HIS 75 0.900 27.600 59.907 50.886 -99.200 -91.000 TYR 88 0.840 31.502 64.156 46.099 -99.200 -91.000 TYR 94 0.840 22.845 44.982 37.634 -99.200 -91.000 PHE 95 1.000 19.983 45.452 45.200 -99.200 -91.000 TYR 106 0.840 6.761 45.233 48.670 -99.200 -91.000 TYR 110 0.840 18.071 57.603 56.589 -99.200 -91.000 HIS 114 0.900 15.480 66.185 52.268 -99.200 -91.000 TRP 117 1.040 12.179 59.804 50.798 -99.200 -91.000 TRP6 117 1.020 10.444 61.184 49.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1do6A1 MET 1 HA -0.02 -0.05 0.23 -0.75 4.52 3.93 1do6A1 MET 1 HB2 -0.03 -0.07 -0.00 -0.04 2.15 2.01 1do6A1 MET 1 HB3 -0.03 -0.02 0.04 -0.04 2.03 1.98 1do6A1 MET 1 HG2 -0.02 0.02 0.04 -0.04 2.63 2.63 1do6A1 MET 1 HG3 -0.02 0.03 0.05 -0.04 2.56 2.58 1do6A1 MET 1 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.02 1do6A1 ILE 2 H -0.03 0.15 0.10 -0.55 8.25 7.92 1do6A1 ILE 2 HA -0.02 0.13 0.37 -0.75 4.18 3.90 1do6A1 ILE 2 HB -0.02 0.03 0.11 -0.04 1.89 1.96 1do6A1 ILE 2 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.33 1do6A1 ILE 2 HG13 -0.02 0.01 0.10 -0.04 1.21 1.27 1do6A1 ILE 2 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 1do6A1 ILE 2 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1do6A1 SER 3 H -0.04 0.06 -0.39 -0.55 8.46 7.54 1do6A1 SER 3 HA -0.05 0.06 0.35 -0.75 4.49 4.10 1do6A1 SER 3 HB2 -0.04 0.05 0.05 -0.04 3.95 3.97 1do6A1 SER 3 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 1do6A1 GLU 4 H -0.03 0.57 -0.43 -0.55 8.60 8.17 1do6A1 GLU 4 HA -0.04 0.06 0.44 -0.75 4.29 4.00 1do6A1 GLU 4 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.09 1do6A1 GLU 4 HB3 -0.02 0.01 0.11 -0.04 1.99 2.04 1do6A1 GLU 4 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.26 1do6A1 GLU 4 HG3 -0.02 -0.07 -0.19 -0.04 2.34 2.02 1do6A1 THR 5 H -0.05 0.50 -0.44 -0.55 8.28 7.74 1do6A1 THR 5 HA -0.06 0.19 0.89 -0.75 4.39 4.66 1do6A1 THR 5 HB -0.02 -0.08 0.16 -0.04 4.32 4.34 1do6A1 THR 5 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1do6A1 ILE 6 H -0.09 0.34 -0.12 -0.55 8.25 7.83 1do6A1 ILE 6 HA -0.20 0.22 0.86 -0.75 4.18 4.30 1do6A1 ILE 6 HB -0.07 0.02 0.08 -0.04 1.89 1.88 1do6A1 ILE 6 HG12 -0.03 -0.01 -0.14 -0.04 1.49 1.26 1do6A1 ILE 6 HG13 -0.05 0.05 -0.10 -0.04 1.21 1.07 1do6A1 ILE 6 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.54 1do6A1 ILE 6 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.64 1do6A1 ARG 7 H -0.60 0.67 0.38 -0.55 8.46 8.35 1do6A1 ARG 7 HA -0.25 0.15 0.95 -0.75 4.34 4.44 1do6A1 ARG 7 HB2 -2.16 0.11 0.15 -0.04 1.90 -0.04 1do6A1 ARG 7 HB3 -0.77 -0.10 0.08 -0.04 1.80 0.97 1do6A1 ARG 7 HG2 -0.27 -0.02 -0.02 -0.04 1.67 1.32 1do6A1 ARG 7 HG3 -0.45 0.06 -0.24 -0.04 1.67 1.00 1do6A1 ARG 7 HD2 -0.61 0.10 0.00 -0.04 3.22 2.67 1do6A1 ARG 7 HD3 -0.24 -0.04 0.01 -0.04 3.22 2.92 1do6A1 SER 8 H -0.03 0.12 0.23 -0.55 8.46 8.24 1do6A1 SER 8 HA 0.18 0.28 1.06 -0.75 4.49 5.25 1do6A1 SER 8 HB2 0.09 -0.00 0.17 -0.04 3.95 4.16 1do6A1 SER 8 HB3 0.06 0.01 -0.07 -0.04 3.93 3.89 1do6A1 GLY 9 H 0.20 0.13 0.13 -0.55 8.43 8.34 1do6A1 GLY 9 HA2 0.18 0.14 0.93 -0.51 4.01 4.75 1do6A1 GLY 9 HA3 0.16 0.04 0.35 -0.51 4.01 4.06 1do6A1 ASP 10 H 0.11 0.09 0.15 -0.55 8.40 8.20 1do6A1 ASP 10 HA -0.03 0.06 0.53 -0.75 4.63 4.44 1do6A1 ASP 10 HB2 -0.08 -0.04 0.10 -0.04 2.71 2.65 1do6A1 ASP 10 HB3 -0.29 0.35 0.15 -0.04 2.70 2.86 1do6A1 TRP 11 H -0.40 0.16 0.24 -0.55 7.97 7.42 1do6A1 TRP 11 HA 0.07 0.14 0.75 -0.75 4.62 4.82 1do6A1 TRP 11 HB2 0.05 -0.01 0.14 -0.04 3.23 3.37 1do6A1 TRP 11 HB3 0.10 0.04 0.08 -0.04 3.23 3.41 1do6A1 TRP 11 HD1 0.00 0.36 -0.33 -0.04 7.22 7.20 1do6A1 TRP 11 HE1 -0.03 -0.00 -0.12 -0.04 10.20 10.00 1do6A1 TRP 11 HE3 0.27 0.02 0.03 -0.04 7.59 7.87 1do6A1 TRP 11 HZ2 -0.37 -0.01 -0.06 -0.04 7.44 6.96 1do6A1 TRP 11 HZ3 0.36 0.06 0.01 -0.04 7.13 7.52 1do6A1 TRP 11 HH2 -0.41 0.02 -0.01 -0.04 7.19 6.75 1do6A1 LYS 12 H 0.26 0.12 0.13 -0.55 8.42 8.38 1do6A1 LYS 12 HA 0.05 0.05 0.50 -0.75 4.32 4.16 1do6A1 LYS 12 HB2 0.12 0.01 0.12 -0.04 1.87 2.08 1do6A1 LYS 12 HB3 0.07 0.02 0.02 -0.04 1.79 1.86 1do6A1 LYS 12 HG2 0.10 -0.03 0.06 -0.04 1.46 1.56 1do6A1 LYS 12 HG3 0.07 0.02 0.04 -0.04 1.46 1.55 1do6A1 LYS 12 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1do6A1 LYS 12 HD3 0.04 0.01 -0.06 -0.04 1.68 1.62 1do6A1 LYS 12 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1do6A1 LYS 12 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1do6A1 GLY 13 H -0.01 0.11 0.10 -0.55 8.43 8.09 1do6A1 GLY 13 HA2 0.03 0.00 0.34 -0.51 4.01 3.86 1do6A1 GLY 13 HA3 0.14 0.24 0.87 -0.51 4.01 4.75 1do6A1 GLU 14 H -0.27 0.34 -0.19 -0.55 8.60 7.94 1do6A1 GLU 14 HA -0.26 0.17 0.67 -0.75 4.29 4.12 1do6A1 GLU 14 HB2 -0.04 0.07 -0.18 -0.04 2.09 1.91 1do6A1 GLU 14 HB3 -0.49 -0.04 -0.04 -0.04 1.99 1.38 1do6A1 GLU 14 HG2 -1.08 -0.04 -0.35 -0.04 2.34 0.83 1do6A1 GLU 14 HG3 -0.47 0.04 0.02 -0.04 2.34 1.89 1do6A1 LYS 15 H -0.34 0.30 0.05 -0.55 8.42 7.87 1do6A1 LYS 15 HA -0.44 0.07 0.82 -0.75 4.32 4.02 1do6A1 LYS 15 HB2 -0.22 0.12 0.14 -0.04 1.87 1.87 1do6A1 LYS 15 HB3 -0.22 -0.06 0.05 -0.04 1.79 1.52 1do6A1 LYS 15 HG2 -0.20 -0.06 -0.17 -0.04 1.46 0.99 1do6A1 LYS 15 HG3 -0.15 0.20 0.04 -0.04 1.46 1.51 1do6A1 LYS 15 HD2 -0.10 -0.14 0.00 -0.04 1.69 1.42 1do6A1 LYS 15 HD3 -0.13 0.00 0.02 -0.04 1.68 1.53 1do6A1 LYS 15 HE2 -0.12 -0.00 -0.09 -0.04 2.99 2.73 1do6A1 LYS 15 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 1do6A1 HIS 16 H -0.66 0.03 0.21 -0.55 8.41 7.45 1do6A1 HIS 16 HA -0.62 0.21 0.86 -0.75 4.63 4.33 1do6A1 HIS 16 HB2 -2.71 -0.02 -0.01 -0.04 3.26 0.48 1do6A1 HIS 16 HB3 -2.65 0.05 -0.09 -0.04 3.20 0.46 1do6A1 HIS 16 HD2 -0.47 -0.03 -0.06 -0.04 6.97 6.36 1do6A1 HIS 16 HE1 -0.88 0.01 -0.10 -0.04 7.75 6.73 1do6A1 VAL 17 H -0.31 -0.11 0.09 -0.55 8.24 7.37 1do6A1 VAL 17 HA 0.15 0.18 0.36 -0.75 4.13 4.06 1do6A1 VAL 17 HB -0.02 -0.12 0.12 -0.04 2.12 2.06 1do6A1 VAL 17 HG13 0.10 0.08 -0.11 -0.04 0.97 0.99 1do6A1 VAL 17 HG23 0.18 -0.00 -0.08 -0.04 0.95 1.00 1do6A1 PRO 18 HA 0.04 0.13 0.36 -0.51 4.44 4.47 1do6A1 PRO 18 HB2 0.14 -0.03 -0.21 -0.04 2.28 2.14 1do6A1 PRO 18 HB3 0.14 0.02 -0.13 -0.04 2.02 2.00 1do6A1 PRO 18 HG2 0.17 -0.02 -0.17 -0.04 2.03 1.96 1do6A1 PRO 18 HG3 0.20 0.04 -0.27 -0.04 2.03 1.95 1do6A1 PRO 18 HD2 0.21 0.13 -0.07 -0.04 3.68 3.91 1do6A1 PRO 18 HD3 0.20 0.24 0.06 -0.04 3.65 4.11 1do6A1 VAL 19 H 0.04 0.67 0.35 -0.55 8.24 8.75 1do6A1 VAL 19 HA 0.05 0.12 0.80 -0.75 4.13 4.35 1do6A1 VAL 19 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 1do6A1 VAL 19 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1do6A1 VAL 19 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1do6A1 ILE 20 H 0.07 0.18 0.10 -0.55 8.25 8.05 1do6A1 ILE 20 HA 0.11 0.31 1.04 -0.75 4.18 4.89 1do6A1 ILE 20 HB 0.10 -0.03 -0.03 -0.04 1.89 1.89 1do6A1 ILE 20 HG12 0.13 0.02 -0.27 -0.04 1.49 1.32 1do6A1 ILE 20 HG13 0.11 0.00 -0.34 -0.04 1.21 0.94 1do6A1 ILE 20 HG23 0.14 -0.01 -0.28 -0.04 0.93 0.74 1do6A1 ILE 20 HD13 0.10 -0.02 -0.34 -0.04 0.88 0.58 1do6A1 GLU 21 H 0.11 0.84 0.39 -0.55 8.60 9.39 1do6A1 GLU 21 HA 0.00 0.14 0.88 -0.75 4.29 4.55 1do6A1 GLU 21 HB2 0.05 0.01 0.06 -0.04 2.09 2.18 1do6A1 GLU 21 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1do6A1 GLU 21 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 1do6A1 GLU 21 HG3 0.02 -0.03 -0.48 -0.04 2.34 1.82 1do6A1 TYR 22 H -0.27 0.26 0.21 -0.55 8.29 7.94 1do6A1 TYR 22 HA 0.02 0.33 0.91 -0.75 4.56 5.07 1do6A1 TYR 22 HB2 -0.03 0.04 -0.11 -0.04 3.06 2.92 1do6A1 TYR 22 HB3 -0.01 -0.02 -0.28 -0.04 2.98 2.63 1do6A1 TYR 22 HD2 -0.01 -0.02 -0.40 -0.04 7.15 6.68 1do6A1 TYR 22 HE2 -0.01 0.05 -0.07 -0.04 6.85 6.78 1do6A1 GLU 23 H 0.17 0.62 0.31 -0.55 8.60 9.16 1do6A1 GLU 23 HA 0.03 0.12 0.83 -0.75 4.29 4.52 1do6A1 GLU 23 HB2 0.06 -0.00 -0.05 -0.04 2.09 2.05 1do6A1 GLU 23 HB3 0.08 -0.04 0.05 -0.04 1.99 2.03 1do6A1 GLU 23 HG2 0.03 0.04 -0.05 -0.04 2.34 2.33 1do6A1 GLU 23 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1do6A1 ARG 24 H 0.11 0.18 0.14 -0.55 8.46 8.34 1do6A1 ARG 24 HA 0.06 0.22 0.92 -0.75 4.34 4.79 1do6A1 ARG 24 HB2 0.14 -0.00 0.01 -0.04 1.90 2.00 1do6A1 ARG 24 HB3 0.09 -0.06 0.17 -0.04 1.80 1.96 1do6A1 ARG 24 HG2 0.03 -0.09 -0.11 -0.04 1.67 1.47 1do6A1 ARG 24 HG3 0.01 0.12 -0.14 -0.04 1.67 1.63 1do6A1 ARG 24 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 1do6A1 ARG 24 HD3 0.03 -0.08 -0.05 -0.04 3.22 3.09 1do6A1 GLU 25 H 0.03 0.99 0.20 -0.55 8.60 9.27 1do6A1 GLU 25 HA 0.03 0.12 0.88 -0.75 4.29 4.57 1do6A1 GLU 25 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.00 1do6A1 GLU 25 HB3 0.03 -0.05 0.22 -0.04 1.99 2.14 1do6A1 GLU 25 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1do6A1 GLU 25 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1do6A1 GLY 26 H 0.02 0.20 0.00 -0.55 8.43 8.11 1do6A1 GLY 26 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1do6A1 GLY 26 HA3 0.01 0.04 0.63 -0.51 4.01 4.18 1do6A1 GLU 27 H 0.00 0.14 0.21 -0.55 8.60 8.41 1do6A1 GLU 27 HA -0.00 0.27 0.68 -0.75 4.29 4.48 1do6A1 GLU 27 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 1do6A1 GLU 27 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1do6A1 GLU 27 HG2 0.00 -0.05 0.10 -0.04 2.34 2.36 1do6A1 GLU 27 HG3 -0.00 0.04 -0.13 -0.04 2.34 2.21 1do6A1 LEU 28 H 0.00 0.32 -0.26 -0.55 8.37 7.89 1do6A1 LEU 28 HA -0.02 0.25 0.92 -0.75 4.35 4.74 1do6A1 LEU 28 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 1do6A1 LEU 28 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 1do6A1 LEU 28 HG 0.00 -0.01 -0.09 -0.04 1.64 1.51 1do6A1 LEU 28 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 1do6A1 LEU 28 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1do6A1 VAL 29 H -0.06 0.93 0.36 -0.55 8.24 8.93 1do6A1 VAL 29 HA -0.01 0.20 1.01 -0.75 4.13 4.58 1do6A1 VAL 29 HB -0.16 -0.08 0.11 -0.04 2.12 1.95 1do6A1 VAL 29 HG13 -0.18 -0.02 -0.27 -0.04 0.97 0.47 1do6A1 VAL 29 HG23 -0.14 0.02 -0.23 -0.04 0.95 0.56 1do6A1 LYS 30 H 0.04 0.72 0.30 -0.55 8.42 8.92 1do6A1 LYS 30 HA -0.18 0.20 0.96 -0.75 4.32 4.55 1do6A1 LYS 30 HB2 0.10 -0.02 0.22 -0.04 1.87 2.12 1do6A1 LYS 30 HB3 0.13 0.01 0.01 -0.04 1.79 1.90 1do6A1 LYS 30 HG2 0.18 0.00 -0.04 -0.04 1.46 1.56 1do6A1 LYS 30 HG3 0.03 -0.06 -0.18 -0.04 1.46 1.21 1do6A1 LYS 30 HD2 0.07 0.01 -0.08 -0.04 1.69 1.64 1do6A1 LYS 30 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 1do6A1 LYS 30 HE2 0.09 -0.01 -0.05 -0.04 2.99 2.98 1do6A1 LYS 30 HE3 0.18 0.01 -0.05 -0.04 2.99 3.09 1do6A1 VAL 31 H -0.20 0.86 0.39 -0.55 8.24 8.74 1do6A1 VAL 31 HA 0.11 0.24 1.17 -0.75 4.13 4.90 1do6A1 VAL 31 HB 0.10 -0.07 0.05 -0.04 2.12 2.16 1do6A1 VAL 31 HG13 0.12 0.00 -0.25 -0.04 0.97 0.80 1do6A1 VAL 31 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.61 1do6A1 LYS 32 H 0.14 0.87 0.40 -0.55 8.42 9.28 1do6A1 LYS 32 HA 0.21 0.30 1.09 -0.75 4.32 5.16 1do6A1 LYS 32 HB2 0.25 -0.05 -0.06 -0.04 1.87 1.98 1do6A1 LYS 32 HB3 0.13 -0.06 0.10 -0.04 1.79 1.92 1do6A1 LYS 32 HG2 0.11 0.07 -0.18 -0.04 1.46 1.41 1do6A1 LYS 32 HG3 0.16 -0.01 -0.07 -0.04 1.46 1.50 1do6A1 LYS 32 HD2 0.07 -0.03 -0.10 -0.04 1.69 1.59 1do6A1 LYS 32 HD3 0.06 -0.03 -0.14 -0.04 1.68 1.52 1do6A1 LYS 32 HE2 0.02 0.00 -0.14 -0.04 2.99 2.83 1do6A1 LYS 32 HE3 0.02 0.01 -0.12 -0.04 2.99 2.86 1do6A1 VAL 33 H 0.17 0.86 0.35 -0.55 8.24 9.08 1do6A1 VAL 33 HA 0.13 0.42 1.02 -0.75 4.13 4.95 1do6A1 VAL 33 HB 0.29 -0.07 -0.04 -0.04 2.12 2.26 1do6A1 VAL 33 HG13 0.18 -0.01 -0.26 -0.04 0.97 0.85 1do6A1 VAL 33 HG23 0.27 -0.00 -0.34 -0.04 0.95 0.83 1do6A1 GLN 34 H 0.07 0.46 0.28 -0.55 8.47 8.73 1do6A1 GLN 34 HA 0.04 0.26 0.70 -0.75 4.36 4.60 1do6A1 GLN 34 HB2 -0.03 0.15 0.08 -0.04 2.15 2.30 1do6A1 GLN 34 HB3 0.02 -0.02 -0.23 -0.04 2.02 1.75 1do6A1 GLN 34 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.29 1do6A1 GLN 34 HG3 -0.02 -0.07 -0.42 -0.04 2.39 1.84 1do6A1 GLN 34 HE21 -0.03 0.01 -0.12 -0.04 6.97 6.79 1do6A1 GLN 34 HE22 -0.04 0.11 -0.23 -0.04 7.69 7.49 1do6A1 VAL 35 H -0.07 0.59 0.22 -0.55 8.24 8.43 1do6A1 VAL 35 HA -0.07 0.15 0.79 -0.75 4.13 4.25 1do6A1 VAL 35 HB -0.14 0.02 0.12 -0.04 2.12 2.08 1do6A1 VAL 35 HG13 -0.25 -0.03 -0.20 -0.04 0.97 0.44 1do6A1 VAL 35 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.69 1do6A1 GLY 36 H -0.11 0.12 -0.02 -0.55 8.43 7.87 1do6A1 GLY 36 HA2 -0.12 0.03 0.19 -0.51 4.01 3.60 1do6A1 GLY 36 HA3 -0.10 0.02 0.35 -0.51 4.01 3.77 1do6A1 LYS 37 H -0.06 0.04 -0.17 -0.55 8.42 7.68 1do6A1 LYS 37 HA -0.04 0.11 0.18 -0.75 4.32 3.82 1do6A1 LYS 37 HB2 -0.03 0.03 -0.03 -0.04 1.87 1.81 1do6A1 LYS 37 HB3 -0.04 -0.14 0.07 -0.04 1.79 1.65 1do6A1 LYS 37 HG2 -0.03 0.00 -0.24 -0.04 1.46 1.16 1do6A1 LYS 37 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.34 1do6A1 LYS 37 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1do6A1 LYS 37 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1do6A1 LYS 37 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.86 1do6A1 LYS 37 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1do6A1 GLU 38 H -0.05 -0.02 -0.12 -0.55 8.60 7.86 1do6A1 GLU 38 HA -0.04 0.12 0.42 -0.75 4.29 4.04 1do6A1 GLU 38 HB2 -0.05 -0.10 0.09 -0.04 2.09 1.99 1do6A1 GLU 38 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.89 1do6A1 GLU 38 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1do6A1 GLU 38 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 1do6A1 ILE 39 H -0.07 -0.03 -0.14 -0.55 8.25 7.46 1do6A1 ILE 39 HA -0.07 0.23 0.74 -0.75 4.18 4.33 1do6A1 ILE 39 HB -0.10 -0.14 0.06 -0.04 1.89 1.67 1do6A1 ILE 39 HG12 -0.06 -0.10 -0.07 -0.04 1.49 1.21 1do6A1 ILE 39 HG13 -0.06 -0.00 -0.06 -0.04 1.21 1.05 1do6A1 ILE 39 HG23 -0.08 0.06 -0.12 -0.04 0.93 0.74 1do6A1 ILE 39 HD13 -0.04 0.02 -0.40 -0.04 0.88 0.41 1do6A1 PRO 40 HA -0.08 0.12 0.41 -0.51 4.44 4.38 1do6A1 PRO 40 HB2 -0.08 0.08 -0.06 -0.04 2.28 2.18 1do6A1 PRO 40 HB3 -0.07 0.05 0.09 -0.04 2.02 2.04 1do6A1 PRO 40 HG2 -0.08 -0.04 0.03 -0.04 2.03 1.90 1do6A1 PRO 40 HG3 -0.07 0.01 0.05 -0.04 2.03 1.98 1do6A1 PRO 40 HD2 -0.07 -0.00 0.21 -0.04 3.68 3.78 1do6A1 PRO 40 HD3 -0.06 0.29 0.10 -0.04 3.65 3.93 1do6A1 HIS 41 H -0.04 0.15 0.17 -0.55 8.41 8.15 1do6A1 HIS 41 HA -0.25 0.05 0.66 -0.75 4.63 4.33 1do6A1 HIS 41 HB2 -0.31 0.15 0.13 -0.04 3.26 3.19 1do6A1 HIS 41 HB3 -0.21 -0.03 0.08 -0.04 3.20 3.00 1do6A1 HIS 41 HD2 -0.85 0.04 -0.10 -0.04 6.97 6.01 1do6A1 HIS 41 HE1 -0.46 -0.16 -0.24 -0.04 7.75 6.84 1do6A1 PRO 42 HA -0.17 0.06 0.41 -0.51 4.44 4.23 1do6A1 PRO 42 HB2 -0.52 0.05 -0.05 -0.04 2.28 1.71 1do6A1 PRO 42 HB3 -0.17 -0.01 0.06 -0.04 2.02 1.86 1do6A1 PRO 42 HG2 -0.34 -0.01 0.03 -0.04 2.03 1.67 1do6A1 PRO 42 HG3 -0.22 0.07 0.06 -0.04 2.03 1.90 1do6A1 PRO 42 HD2 -1.97 0.03 0.14 -0.04 3.68 1.84 1do6A1 PRO 42 HD3 -0.57 0.17 0.23 -0.04 3.65 3.44 1do6A1 ASN 43 H -0.07 0.13 0.04 -0.55 8.53 8.08 1do6A1 ASN 43 HA 0.15 0.13 0.89 -0.75 4.76 5.18 1do6A1 ASN 43 HB2 0.02 0.10 -0.06 -0.04 2.88 2.90 1do6A1 ASN 43 HB3 -0.05 -0.06 0.17 -0.04 2.79 2.81 1do6A1 ASN 43 HD21 0.16 0.18 -0.20 -0.04 7.03 7.13 1do6A1 ASN 43 HD22 0.06 -0.06 -0.19 -0.04 7.74 7.50 1do6A1 THR 44 H 0.17 0.72 0.13 -0.55 8.28 8.75 1do6A1 THR 44 HA 0.28 0.21 0.91 -0.75 4.39 5.04 1do6A1 THR 44 HB 0.13 -0.10 0.13 -0.04 4.32 4.45 1do6A1 THR 44 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1do6A1 THR 45 H 0.20 0.09 0.20 -0.55 8.28 8.22 1do6A1 THR 45 HA 0.22 0.14 0.41 -0.75 4.39 4.41 1do6A1 THR 45 HB 0.12 -0.01 0.15 -0.04 4.32 4.53 1do6A1 THR 45 HG23 0.10 0.01 -0.01 -0.04 1.22 1.28 1do6A1 GLU 46 H 0.14 0.01 -0.20 -0.55 8.60 8.00 1do6A1 GLU 46 HA 0.08 0.25 0.79 -0.75 4.29 4.65 1do6A1 GLU 46 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1do6A1 GLU 46 HB3 0.06 0.01 0.03 -0.04 1.99 2.04 1do6A1 GLU 46 HG2 0.09 0.01 -0.05 -0.04 2.34 2.35 1do6A1 GLU 46 HG3 0.05 0.04 -0.03 -0.04 2.34 2.36 1do6A1 HIS 47 H 0.18 0.18 -0.38 -0.55 8.41 7.85 1do6A1 HIS 47 HA -0.19 0.08 0.77 -0.75 4.63 4.54 1do6A1 HIS 47 HB2 -0.04 0.06 -0.30 -0.04 3.26 2.94 1do6A1 HIS 47 HB3 -0.00 -0.08 -0.00 -0.04 3.20 3.08 1do6A1 HIS 47 HD2 -0.01 -0.11 -0.02 -0.04 6.97 6.79 1do6A1 HIS 47 HE1 0.11 0.02 -0.06 -0.04 7.75 7.78 1do6A1 HIS 48 H -0.28 0.15 0.19 -0.55 8.41 7.92 1do6A1 HIS 48 HA 0.02 0.38 0.71 -0.75 4.63 4.99 1do6A1 HIS 48 HB2 -0.16 0.11 0.03 -0.04 3.26 3.21 1do6A1 HIS 48 HB3 -0.05 0.06 -0.17 -0.04 3.20 2.99 1do6A1 HIS 48 HD2 -0.26 0.02 -0.55 -0.04 6.97 6.14 1do6A1 HIS 48 HE1 -0.03 0.11 -0.04 -0.04 7.75 7.75 1do6A1 ILE 49 H 0.07 0.26 0.20 -0.55 8.25 8.23 1do6A1 ILE 49 HA -0.07 0.07 0.80 -0.75 4.18 4.23 1do6A1 ILE 49 HB -0.04 0.03 0.18 -0.04 1.89 2.02 1do6A1 ILE 49 HG12 -0.48 0.06 0.06 -0.04 1.49 1.09 1do6A1 ILE 49 HG13 -0.31 0.01 0.03 -0.04 1.21 0.90 1do6A1 ILE 49 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.90 1do6A1 ILE 49 HD13 -0.60 -0.01 -0.09 -0.04 0.88 0.14 1do6A1 ARG 50 H 0.10 0.59 0.43 -0.55 8.46 9.02 1do6A1 ARG 50 HA 0.38 0.21 0.62 -0.75 4.34 4.79 1do6A1 ARG 50 HB2 0.33 0.01 0.15 -0.04 1.90 2.34 1do6A1 ARG 50 HB3 0.43 -0.04 0.02 -0.04 1.80 2.17 1do6A1 ARG 50 HG2 0.21 -0.02 -0.00 -0.04 1.67 1.82 1do6A1 ARG 50 HG3 0.45 -0.01 -0.04 -0.04 1.67 2.02 1do6A1 ARG 50 HD2 0.33 -0.02 -0.00 -0.04 3.22 3.49 1do6A1 ARG 50 HD3 0.38 0.07 -0.03 -0.04 3.22 3.60 1do6A1 TYR 51 H -0.03 0.21 0.25 -0.55 8.29 8.17 1do6A1 TYR 51 HA -0.33 0.14 0.68 -0.75 4.56 4.30 1do6A1 TYR 51 HB2 -0.06 0.11 0.08 -0.04 3.06 3.15 1do6A1 TYR 51 HB3 0.00 0.04 -0.18 -0.04 2.98 2.80 1do6A1 TYR 51 HD2 0.13 0.03 -0.40 -0.04 7.15 6.86 1do6A1 TYR 51 HE2 0.01 0.01 -0.17 -0.04 6.85 6.65 1do6A1 ILE 52 H 0.10 0.60 0.34 -0.55 8.25 8.74 1do6A1 ILE 52 HA 0.32 0.30 0.95 -0.75 4.18 5.01 1do6A1 ILE 52 HB 0.36 -0.04 0.00 -0.04 1.89 2.18 1do6A1 ILE 52 HG12 0.27 0.03 -0.09 -0.04 1.49 1.66 1do6A1 ILE 52 HG13 0.51 -0.02 -0.42 -0.04 1.21 1.23 1do6A1 ILE 52 HG23 0.35 -0.02 -0.29 -0.04 0.93 0.93 1do6A1 ILE 52 HD13 0.31 -0.02 -0.32 -0.04 0.88 0.80 1do6A1 GLU 53 H 0.32 0.66 0.40 -0.55 8.60 9.43 1do6A1 GLU 53 HA 0.08 0.21 1.09 -0.75 4.29 4.91 1do6A1 GLU 53 HB2 0.32 -0.03 0.12 -0.04 2.09 2.46 1do6A1 GLU 53 HB3 -0.09 0.03 0.02 -0.04 1.99 1.90 1do6A1 GLU 53 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 1do6A1 GLU 53 HG3 0.15 -0.05 -0.25 -0.04 2.34 2.14 1do6A1 LEU 54 H -0.36 0.63 0.35 -0.55 8.37 8.44 1do6A1 LEU 54 HA 0.00 0.36 1.16 -0.75 4.35 5.12 1do6A1 LEU 54 HB2 -0.58 0.00 -0.17 -0.04 1.64 0.85 1do6A1 LEU 54 HB3 -0.98 -0.09 0.05 -0.04 1.64 0.59 1do6A1 LEU 54 HG -0.17 0.04 -0.19 -0.04 1.64 1.28 1do6A1 LEU 54 HD13 0.01 0.06 -0.11 -0.04 0.93 0.85 1do6A1 LEU 54 HD23 -0.36 -0.01 -0.18 -0.04 0.89 0.30 1do6A1 TYR 55 H 0.27 0.78 0.44 -0.55 8.29 9.23 1do6A1 TYR 55 HA 0.08 0.15 1.13 -0.75 4.56 5.16 1do6A1 TYR 55 HB2 0.18 -0.03 0.04 -0.04 3.06 3.21 1do6A1 TYR 55 HB3 0.10 0.00 -0.04 -0.04 2.98 2.99 1do6A1 TYR 55 HD2 0.05 0.06 -0.31 -0.04 7.15 6.90 1do6A1 TYR 55 HE2 0.03 0.00 -0.15 -0.04 6.85 6.69 1do6A1 PHE 56 H 0.35 0.71 0.32 -0.55 8.34 9.16 1do6A1 PHE 56 HA 0.13 0.31 0.98 -0.75 4.62 5.29 1do6A1 PHE 56 HB2 0.02 0.00 -0.17 -0.04 3.15 2.96 1do6A1 PHE 56 HB3 0.11 0.00 0.06 -0.04 3.06 3.19 1do6A1 PHE 56 HD2 0.04 0.11 -0.19 -0.04 7.28 7.20 1do6A1 PHE 56 HE2 -0.01 -0.10 -0.36 -0.04 7.38 6.88 1do6A1 PHE 56 HZ -0.01 -0.01 -0.65 -0.04 7.32 6.61 1do6A1 LEU 57 H 0.13 0.68 0.22 -0.55 8.37 8.86 1do6A1 LEU 57 HA -0.18 0.21 0.91 -0.75 4.35 4.54 1do6A1 LEU 57 HB2 0.15 -0.05 -0.03 -0.04 1.64 1.66 1do6A1 LEU 57 HB3 0.14 -0.07 0.16 -0.04 1.64 1.83 1do6A1 LEU 57 HG -0.10 0.15 -0.28 -0.04 1.64 1.36 1do6A1 LEU 57 HD13 -0.14 0.05 -0.40 -0.04 0.93 0.40 1do6A1 LEU 57 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1do6A1 PRO 58 HA -0.58 0.12 0.51 -0.51 4.44 3.98 1do6A1 PRO 58 HB2 -0.11 0.04 -0.01 -0.04 2.28 2.15 1do6A1 PRO 58 HB3 -0.15 -0.00 0.09 -0.04 2.02 1.91 1do6A1 PRO 58 HG2 0.06 0.03 0.05 -0.04 2.03 2.13 1do6A1 PRO 58 HG3 -0.37 0.02 -0.03 -0.04 2.03 1.61 1do6A1 PRO 58 HD2 -0.22 0.10 0.15 -0.04 3.68 3.66 1do6A1 PRO 58 HD3 -0.32 0.29 0.12 -0.04 3.65 3.70 1do6A1 GLU 59 H -0.04 0.78 0.47 -0.55 8.60 9.25 1do6A1 GLU 59 HA -0.04 -0.02 0.46 -0.75 4.29 3.94 1do6A1 GLU 59 HB2 0.02 -0.01 -0.07 -0.04 2.09 1.98 1do6A1 GLU 59 HB3 0.01 -0.02 0.14 -0.04 1.99 2.07 1do6A1 GLU 59 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.16 1do6A1 GLU 59 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1do6A1 GLY 60 H -0.04 0.11 0.20 -0.55 8.43 8.15 1do6A1 GLY 60 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.79 1do6A1 GLY 60 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 1do6A1 GLU 61 H -0.09 0.46 -0.25 -0.55 8.60 8.18 1do6A1 GLU 61 HA -0.08 0.16 0.88 -0.75 4.29 4.50 1do6A1 GLU 61 HB2 -0.11 0.11 0.00 -0.04 2.09 2.06 1do6A1 GLU 61 HB3 -0.05 -0.14 0.13 -0.04 1.99 1.88 1do6A1 GLU 61 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 1do6A1 GLU 61 HG3 -0.04 0.14 -0.33 -0.04 2.34 2.06 1do6A1 ASN 62 H -0.22 0.10 0.15 -0.55 8.53 8.01 1do6A1 ASN 62 HA -0.31 0.26 0.92 -0.75 4.76 4.87 1do6A1 ASN 62 HB2 -1.13 -0.01 0.03 -0.04 2.88 1.73 1do6A1 ASN 62 HB3 -0.73 0.00 0.10 -0.04 2.79 2.12 1do6A1 ASN 62 HD21 -0.12 0.02 -0.01 -0.04 7.03 6.88 1do6A1 ASN 62 HD22 -0.23 -0.01 0.01 -0.04 7.74 7.47 1do6A1 PHE 63 H -0.19 0.10 0.02 -0.55 8.34 7.72 1do6A1 PHE 63 HA -0.16 0.19 1.08 -0.75 4.62 4.98 1do6A1 PHE 63 HB2 -0.29 -0.02 0.06 -0.04 3.15 2.86 1do6A1 PHE 63 HB3 -0.22 0.09 0.02 -0.04 3.06 2.91 1do6A1 PHE 63 HD2 -0.09 0.00 0.00 -0.04 7.28 7.16 1do6A1 PHE 63 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1do6A1 PHE 63 HZ -0.03 0.00 -0.02 -0.04 7.32 7.22 1do6A1 VAL 64 H -0.05 0.12 0.13 -0.55 8.24 7.88 1do6A1 VAL 64 HA -0.14 0.18 0.60 -0.75 4.13 4.01 1do6A1 VAL 64 HB -0.10 0.00 -0.02 -0.04 2.12 1.96 1do6A1 VAL 64 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 1do6A1 VAL 64 HG23 0.11 0.01 -0.27 -0.04 0.95 0.75 1do6A1 TYR 65 H 0.11 0.70 0.35 -0.55 8.29 8.90 1do6A1 TYR 65 HA 0.08 0.18 1.03 -0.75 4.56 5.10 1do6A1 TYR 65 HB2 0.11 0.00 0.15 -0.04 3.06 3.29 1do6A1 TYR 65 HB3 0.06 0.09 -0.05 -0.04 2.98 3.04 1do6A1 TYR 65 HD2 0.02 0.01 0.04 -0.04 7.15 7.17 1do6A1 TYR 65 HE2 0.00 -0.04 -0.00 -0.04 6.85 6.77 1do6A1 GLN 66 H 0.16 0.17 0.11 -0.55 8.47 8.37 1do6A1 GLN 66 HA -0.38 0.08 0.74 -0.75 4.36 4.04 1do6A1 GLN 66 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.15 1do6A1 GLN 66 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 1do6A1 GLN 66 HG2 -0.23 -0.02 -0.26 -0.04 2.40 1.84 1do6A1 GLN 66 HG3 -0.71 0.07 0.03 -0.04 2.39 1.74 1do6A1 GLN 66 HE21 -0.05 -0.00 -0.07 -0.04 6.97 6.81 1do6A1 GLN 66 HE22 -0.06 0.01 -0.10 -0.04 7.69 7.50 1do6A1 VAL 67 H -0.26 0.64 0.41 -0.55 8.24 8.49 1do6A1 VAL 67 HA -0.06 0.11 0.66 -0.75 4.13 4.08 1do6A1 VAL 67 HB -0.32 0.02 -0.06 -0.04 2.12 1.71 1do6A1 VAL 67 HG13 -0.19 -0.01 -0.20 -0.04 0.97 0.53 1do6A1 VAL 67 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1do6A1 GLY 68 H -0.37 0.37 0.28 -0.55 8.43 8.16 1do6A1 GLY 68 HA2 -0.03 0.11 0.45 -0.51 4.01 4.03 1do6A1 GLY 68 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1do6A1 ARG 69 H 0.15 0.32 0.19 -0.55 8.46 8.57 1do6A1 ARG 69 HA 0.12 0.21 0.95 -0.75 4.34 4.86 1do6A1 ARG 69 HB2 -0.07 0.00 -0.15 -0.04 1.90 1.64 1do6A1 ARG 69 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.77 1do6A1 ARG 69 HG2 -0.08 0.00 -0.29 -0.04 1.67 1.25 1do6A1 ARG 69 HG3 -0.12 0.02 -0.07 -0.04 1.67 1.46 1do6A1 ARG 69 HD2 -0.18 -0.01 -0.09 -0.04 3.22 2.90 1do6A1 ARG 69 HD3 -0.10 -0.02 -0.08 -0.04 3.22 2.99 1do6A1 VAL 70 H 0.11 0.74 0.33 -0.55 8.24 8.86 1do6A1 VAL 70 HA -0.09 0.17 1.02 -0.75 4.13 4.47 1do6A1 VAL 70 HB -0.18 -0.05 0.11 -0.04 2.12 1.97 1do6A1 VAL 70 HG13 -0.21 0.03 -0.07 -0.04 0.97 0.68 1do6A1 VAL 70 HG23 -0.23 -0.02 -0.11 -0.04 0.95 0.55 1do6A1 GLU 71 H -0.16 0.19 0.15 -0.55 8.60 8.23 1do6A1 GLU 71 HA -0.19 0.23 1.04 -0.75 4.29 4.62 1do6A1 GLU 71 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.05 1do6A1 GLU 71 HB3 0.02 0.08 -0.04 -0.04 1.99 2.00 1do6A1 GLU 71 HG2 -0.00 0.05 -0.09 -0.04 2.34 2.26 1do6A1 GLU 71 HG3 -0.07 -0.09 -0.24 -0.04 2.34 1.90 1do6A1 PHE 72 H -0.04 0.77 0.23 -0.55 8.34 8.75 1do6A1 PHE 72 HA 0.03 0.00 0.71 -0.75 4.62 4.60 1do6A1 PHE 72 HB2 0.22 0.21 0.14 -0.04 3.15 3.68 1do6A1 PHE 72 HB3 0.08 0.09 -0.06 -0.04 3.06 3.13 1do6A1 PHE 72 HD2 0.09 0.04 -0.34 -0.04 7.28 7.03 1do6A1 PHE 72 HE2 0.06 0.07 -0.27 -0.04 7.38 7.19 1do6A1 PHE 72 HZ 0.07 -0.03 -0.38 -0.04 7.32 6.94 1do6A1 THR 73 H 0.03 0.12 0.09 -0.55 8.28 7.97 1do6A1 THR 73 HA 0.10 0.31 0.93 -0.75 4.39 4.98 1do6A1 THR 73 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1do6A1 THR 73 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 1do6A1 ALA 74 H -0.27 0.10 0.03 -0.55 8.40 7.72 1do6A1 ALA 74 HA -0.24 0.17 0.98 -0.75 4.34 4.50 1do6A1 ALA 74 HB3 -0.17 0.02 -0.06 -0.04 1.41 1.16 1do6A1 HIS 75 H -0.20 0.11 0.07 -0.55 8.41 7.84 1do6A1 HIS 75 HA -0.00 0.21 0.71 -0.75 4.63 4.80 1do6A1 HIS 75 HB2 -0.15 -0.03 -0.03 -0.04 3.26 3.01 1do6A1 HIS 75 HB3 0.03 0.06 -0.25 -0.04 3.20 2.99 1do6A1 HIS 75 HD2 -0.36 -0.00 -0.23 -0.04 6.97 6.34 1do6A1 HIS 75 HE1 0.10 0.21 -0.06 -0.04 7.75 7.96 1do6A1 GLY 76 H -0.60 0.56 0.08 -0.55 8.43 7.93 1do6A1 GLY 76 HA2 -0.64 -0.08 0.33 -0.51 4.01 3.11 1do6A1 GLY 76 HA3 -0.27 0.09 0.47 -0.51 4.01 3.79 1do6A1 GLU 77 H -0.07 0.08 -0.30 -0.55 8.60 7.77 1do6A1 GLU 77 HA 0.01 0.04 0.51 -0.75 4.29 4.08 1do6A1 GLU 77 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 1do6A1 GLU 77 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 1do6A1 GLU 77 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.25 1do6A1 GLU 77 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 1do6A1 SER 78 H 0.00 0.42 0.22 -0.55 8.46 8.56 1do6A1 SER 78 HA -0.02 0.13 0.45 -0.75 4.49 4.30 1do6A1 SER 78 HB2 -0.02 0.04 0.15 -0.04 3.95 4.09 1do6A1 SER 78 HB3 -0.03 0.03 -0.30 -0.04 3.93 3.60 1do6A1 VAL 79 H -0.00 0.21 0.14 -0.55 8.24 8.03 1do6A1 VAL 79 HA 0.01 0.10 0.47 -0.75 4.13 3.95 1do6A1 VAL 79 HB 0.00 0.05 0.09 -0.04 2.12 2.22 1do6A1 VAL 79 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1do6A1 VAL 79 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.92 1do6A1 ASN 80 H 0.00 -0.02 -0.51 -0.55 8.53 7.46 1do6A1 ASN 80 HA 0.01 0.18 0.70 -0.75 4.76 4.90 1do6A1 ASN 80 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.79 1do6A1 ASN 80 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1do6A1 ASN 80 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 1do6A1 ASN 80 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1do6A1 GLY 81 H 0.01 0.36 -0.38 -0.55 8.43 7.88 1do6A1 GLY 81 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1do6A1 GLY 81 HA3 0.02 0.26 0.84 -0.51 4.01 4.63 1do6A1 PRO 82 HA 0.05 -0.07 0.51 -0.51 4.44 4.42 1do6A1 PRO 82 HB2 0.07 -0.00 0.02 -0.04 2.28 2.32 1do6A1 PRO 82 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1do6A1 PRO 82 HG2 0.04 0.07 0.08 -0.04 2.03 2.19 1do6A1 PRO 82 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1do6A1 PRO 82 HD2 0.03 0.17 0.23 -0.04 3.68 4.06 1do6A1 PRO 82 HD3 0.03 0.12 0.16 -0.04 3.65 3.93 1do6A1 ASN 83 H 0.08 0.03 0.00 -0.55 8.53 8.10 1do6A1 ASN 83 HA 0.17 -0.07 0.38 -0.75 4.76 4.49 1do6A1 ASN 83 HB2 0.09 0.22 -0.03 -0.04 2.88 3.12 1do6A1 ASN 83 HB3 0.16 0.03 0.20 -0.04 2.79 3.14 1do6A1 ASN 83 HD21 0.10 -0.11 0.00 -0.04 7.03 6.98 1do6A1 ASN 83 HD22 0.08 0.17 -0.19 -0.04 7.74 7.75 1do6A1 THR 84 H 0.02 0.34 -0.03 -0.55 8.28 8.06 1do6A1 THR 84 HA 0.05 0.24 0.97 -0.75 4.39 4.90 1do6A1 THR 84 HB 0.02 -0.06 -0.04 -0.04 4.32 4.20 1do6A1 THR 84 HG23 0.03 0.13 -0.37 -0.04 1.22 0.96 1do6A1 SER 85 H -0.05 0.61 0.11 -0.55 8.46 8.58 1do6A1 SER 85 HA -0.03 0.10 0.37 -0.75 4.49 4.17 1do6A1 SER 85 HB2 -0.09 0.01 0.03 -0.04 3.95 3.87 1do6A1 SER 85 HB3 -0.09 0.26 -0.29 -0.04 3.93 3.77 1do6A1 ASP 86 H -0.01 0.07 -0.30 -0.55 8.40 7.61 1do6A1 ASP 86 HA 0.23 0.02 0.18 -0.75 4.63 4.30 1do6A1 ASP 86 HB2 0.05 0.03 -0.14 -0.04 2.71 2.61 1do6A1 ASP 86 HB3 0.02 0.19 0.26 -0.04 2.70 3.13 1do6A1 VAL 87 H -0.34 -0.03 -0.33 -0.55 8.24 7.00 1do6A1 VAL 87 HA -0.04 0.24 0.81 -0.75 4.13 4.38 1do6A1 VAL 87 HB -0.17 -0.11 0.03 -0.04 2.12 1.82 1do6A1 VAL 87 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 1do6A1 VAL 87 HG23 -0.06 0.08 -0.21 -0.04 0.95 0.72 1do6A1 TYR 88 H 0.09 0.32 0.03 -0.55 8.29 8.18 1do6A1 TYR 88 HA -0.09 0.19 0.76 -0.75 4.56 4.67 1do6A1 TYR 88 HB2 -0.02 -0.00 -0.04 -0.04 3.06 2.96 1do6A1 TYR 88 HB3 -0.01 0.12 -0.12 -0.04 2.98 2.92 1do6A1 TYR 88 HD2 0.02 0.06 -0.27 -0.04 7.15 6.92 1do6A1 TYR 88 HE2 0.03 -0.00 -0.19 -0.04 6.85 6.65 1do6A1 THR 89 H -0.10 0.74 0.25 -0.55 8.28 8.62 1do6A1 THR 89 HA 0.01 0.12 0.90 -0.75 4.39 4.67 1do6A1 THR 89 HB 0.04 0.01 0.16 -0.04 4.32 4.48 1do6A1 THR 89 HG23 0.19 0.06 0.02 -0.04 1.22 1.44 1do6A1 GLU 90 H -0.03 0.13 0.16 -0.55 8.60 8.30 1do6A1 GLU 90 HA -0.12 0.15 0.51 -0.75 4.29 4.08 1do6A1 GLU 90 HB2 -0.08 -0.04 0.12 -0.04 2.09 2.05 1do6A1 GLU 90 HB3 -0.12 0.05 -0.05 -0.04 1.99 1.83 1do6A1 GLU 90 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.25 1do6A1 GLU 90 HG3 -0.05 0.00 0.00 -0.04 2.34 2.25 1do6A1 PRO 91 HA -2.31 0.11 0.39 -0.51 4.44 2.12 1do6A1 PRO 91 HB2 -0.27 -0.09 0.19 -0.04 2.28 2.07 1do6A1 PRO 91 HB3 -0.41 0.06 0.10 -0.04 2.02 1.73 1do6A1 PRO 91 HG2 -0.19 0.11 0.16 -0.04 2.03 2.07 1do6A1 PRO 91 HG3 -0.18 0.04 0.12 -0.04 2.03 1.97 1do6A1 PRO 91 HD2 -0.17 0.09 0.13 -0.04 3.68 3.69 1do6A1 PRO 91 HD3 -0.17 0.17 0.23 -0.04 3.65 3.85 1do6A1 ILE 92 H -0.38 0.62 0.05 -0.55 8.25 7.99 1do6A1 ILE 92 HA -0.02 0.18 0.96 -0.75 4.18 4.55 1do6A1 ILE 92 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 1do6A1 ILE 92 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.26 1do6A1 ILE 92 HG13 -0.13 -0.11 -0.52 -0.04 1.21 0.42 1do6A1 ILE 92 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 1do6A1 ILE 92 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.69 1do6A1 ALA 93 H 0.14 0.96 0.34 -0.55 8.40 9.29 1do6A1 ALA 93 HA 0.06 0.16 0.97 -0.75 4.34 4.77 1do6A1 ALA 93 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 1do6A1 TYR 94 H -0.17 0.24 0.18 -0.55 8.29 7.99 1do6A1 TYR 94 HA -0.04 0.36 1.04 -0.75 4.56 5.17 1do6A1 TYR 94 HB2 -0.05 -0.01 -0.11 -0.04 3.06 2.85 1do6A1 TYR 94 HB3 -0.10 -0.03 0.08 -0.04 2.98 2.89 1do6A1 TYR 94 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.96 1do6A1 TYR 94 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.65 1do6A1 PHE 95 H -0.31 0.76 0.34 -0.55 8.34 8.59 1do6A1 PHE 95 HA -0.13 0.17 0.86 -0.75 4.62 4.76 1do6A1 PHE 95 HB2 -0.13 -0.04 -0.01 -0.04 3.15 2.93 1do6A1 PHE 95 HB3 -0.10 0.04 -0.11 -0.04 3.06 2.84 1do6A1 PHE 95 HD2 -0.03 0.06 -0.21 -0.04 7.28 7.06 1do6A1 PHE 95 HE2 0.02 -0.05 -0.34 -0.04 7.38 6.97 1do6A1 PHE 95 HZ 0.03 0.08 -0.32 -0.04 7.32 7.07 1do6A1 VAL 96 H -0.01 0.24 0.10 -0.55 8.24 8.03 1do6A1 VAL 96 HA -0.13 0.23 1.01 -0.75 4.13 4.48 1do6A1 VAL 96 HB -0.00 -0.01 0.15 -0.04 2.12 2.22 1do6A1 VAL 96 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.78 1do6A1 VAL 96 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1do6A1 LEU 97 H -0.08 0.78 0.29 -0.55 8.37 8.81 1do6A1 LEU 97 HA -0.06 0.11 0.78 -0.75 4.35 4.44 1do6A1 LEU 97 HB2 -0.12 -0.03 -0.10 -0.04 1.64 1.35 1do6A1 LEU 97 HB3 -0.15 0.07 0.12 -0.04 1.64 1.64 1do6A1 LEU 97 HG -0.21 -0.00 -0.30 -0.04 1.64 1.09 1do6A1 LEU 97 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1do6A1 LEU 97 HD23 -0.39 -0.01 -0.16 -0.04 0.89 0.28 1do6A1 LYS 98 H -0.05 0.21 0.14 -0.55 8.42 8.16 1do6A1 LYS 98 HA -0.04 0.31 1.02 -0.75 4.32 4.86 1do6A1 LYS 98 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.81 1do6A1 LYS 98 HB3 -0.02 -0.02 0.20 -0.04 1.79 1.90 1do6A1 LYS 98 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1do6A1 LYS 98 HG3 -0.01 0.09 -0.05 -0.04 1.46 1.44 1do6A1 LYS 98 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1do6A1 LYS 98 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 1do6A1 LYS 98 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1do6A1 LYS 98 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1do6A1 THR 99 H -0.05 0.77 0.26 -0.55 8.28 8.72 1do6A1 THR 99 HA -0.00 0.03 0.52 -0.75 4.39 4.19 1do6A1 THR 99 HB -0.03 0.11 -0.26 -0.04 4.32 4.10 1do6A1 THR 99 HG23 -0.19 0.03 -0.29 -0.04 1.22 0.72 1do6A1 LYS 100 H 0.03 0.08 0.18 -0.55 8.42 8.15 1do6A1 LYS 100 HA 0.01 0.28 0.91 -0.75 4.32 4.76 1do6A1 LYS 100 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1do6A1 LYS 100 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1do6A1 LYS 100 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1do6A1 LYS 100 HG3 0.01 -0.06 -0.15 -0.04 1.46 1.22 1do6A1 LYS 100 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1do6A1 LYS 100 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1do6A1 LYS 100 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1do6A1 LYS 100 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1do6A1 LYS 101 H 0.08 -0.09 0.02 -0.55 8.42 7.88 1do6A1 LYS 101 HA 0.08 0.10 0.47 -0.75 4.32 4.22 1do6A1 LYS 101 HB2 0.34 -0.01 0.00 -0.04 1.87 2.16 1do6A1 LYS 101 HB3 0.17 0.06 0.16 -0.04 1.79 2.14 1do6A1 LYS 101 HG2 0.07 0.04 0.02 -0.04 1.46 1.56 1do6A1 LYS 101 HG3 0.10 -0.13 0.09 -0.04 1.46 1.48 1do6A1 LYS 101 HD2 0.13 0.01 0.02 -0.04 1.69 1.82 1do6A1 LYS 101 HD3 0.07 0.04 0.04 -0.04 1.68 1.79 1do6A1 LYS 101 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1do6A1 LYS 101 HE3 0.06 -0.03 0.02 -0.04 2.99 2.99 1do6A1 LYS 102 H 0.12 0.14 0.26 -0.55 8.42 8.38 1do6A1 LYS 102 HA 0.10 0.25 0.72 -0.75 4.32 4.64 1do6A1 LYS 102 HB2 0.06 -0.09 0.09 -0.04 1.87 1.89 1do6A1 LYS 102 HB3 0.05 0.19 0.26 -0.04 1.79 2.26 1do6A1 LYS 102 HG2 0.04 0.19 -0.27 -0.04 1.46 1.38 1do6A1 LYS 102 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.38 1do6A1 LYS 102 HD2 0.04 -0.08 0.07 -0.04 1.69 1.68 1do6A1 LYS 102 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1do6A1 LYS 102 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1do6A1 LYS 102 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1do6A1 GLY 103 H 0.14 0.64 0.32 -0.55 8.43 8.98 1do6A1 GLY 103 HA2 0.04 -0.01 0.36 -0.51 4.01 3.88 1do6A1 GLY 103 HA3 0.06 0.15 0.68 -0.51 4.01 4.39 1do6A1 LYS 104 H 0.02 0.66 0.25 -0.55 8.42 8.79 1do6A1 LYS 104 HA -0.05 0.18 1.13 -0.75 4.32 4.83 1do6A1 LYS 104 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.81 1do6A1 LYS 104 HB3 -0.38 -0.05 -0.01 -0.04 1.79 1.31 1do6A1 LYS 104 HG2 -0.48 0.05 -0.07 -0.04 1.46 0.91 1do6A1 LYS 104 HG3 -0.14 0.01 -0.03 -0.04 1.46 1.26 1do6A1 LYS 104 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.51 1do6A1 LYS 104 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1do6A1 LYS 104 HE2 -0.12 0.01 -0.11 -0.04 2.99 2.73 1do6A1 LYS 104 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1do6A1 LEU 105 H -0.09 0.68 0.36 -0.55 8.37 8.77 1do6A1 LEU 105 HA 0.15 0.29 1.03 -0.75 4.35 5.07 1do6A1 LEU 105 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 1do6A1 LEU 105 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 1do6A1 LEU 105 HG -0.14 -0.08 -0.25 -0.04 1.64 1.13 1do6A1 LEU 105 HD13 -0.26 0.00 -0.21 -0.04 0.93 0.43 1do6A1 LEU 105 HD23 -0.15 0.02 -0.09 -0.04 0.89 0.63 1do6A1 TYR 106 H 0.33 0.58 0.31 -0.55 8.29 8.97 1do6A1 TYR 106 HA 0.10 0.30 1.21 -0.75 4.56 5.41 1do6A1 TYR 106 HB2 0.15 -0.11 0.02 -0.04 3.06 3.08 1do6A1 TYR 106 HB3 0.07 0.09 0.04 -0.04 2.98 3.14 1do6A1 TYR 106 HD2 0.07 0.02 -0.17 -0.04 7.15 7.03 1do6A1 TYR 106 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 1do6A1 ALA 107 H 0.22 0.63 0.36 -0.55 8.40 9.07 1do6A1 ALA 107 HA 0.23 0.36 1.14 -0.75 4.34 5.31 1do6A1 ALA 107 HB3 0.18 -0.02 -0.06 -0.04 1.41 1.47 1do6A1 LEU 108 H 0.28 0.58 0.38 -0.55 8.37 9.07 1do6A1 LEU 108 HA 0.22 0.35 1.13 -0.75 4.35 5.28 1do6A1 LEU 108 HB2 0.29 -0.05 -0.08 -0.04 1.64 1.77 1do6A1 LEU 108 HB3 0.37 -0.09 0.08 -0.04 1.64 1.95 1do6A1 LEU 108 HG 0.23 0.03 -0.06 -0.04 1.64 1.80 1do6A1 LEU 108 HD13 0.09 0.06 0.00 -0.04 0.93 1.04 1do6A1 LEU 108 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.84 1do6A1 SER 109 H 0.24 0.79 0.45 -0.55 8.46 9.39 1do6A1 SER 109 HA 0.13 0.27 1.07 -0.75 4.49 5.20 1do6A1 SER 109 HB2 0.19 -0.04 -0.06 -0.04 3.95 4.00 1do6A1 SER 109 HB3 0.22 0.02 0.02 -0.04 3.93 4.15 1do6A1 TYR 110 H -0.14 0.34 0.29 -0.55 8.29 8.23 1do6A1 TYR 110 HA 0.06 0.35 1.04 -0.75 4.56 5.26 1do6A1 TYR 110 HB2 -0.33 0.01 -0.16 -0.04 3.06 2.54 1do6A1 TYR 110 HB3 -0.95 -0.10 0.11 -0.04 2.98 2.00 1do6A1 TYR 110 HD2 0.03 -0.06 -0.20 -0.04 7.15 6.87 1do6A1 TYR 110 HE2 0.08 -0.04 -0.07 -0.04 6.85 6.78 1do6A1 CYS 111 H -0.12 0.67 0.18 -0.55 8.50 8.68 1do6A1 CYS 111 HA -0.15 0.17 0.86 -0.75 4.58 4.70 1do6A1 CYS 111 HB2 0.08 0.08 0.01 -0.04 2.97 3.10 1do6A1 CYS 111 HB3 0.11 0.06 0.07 -0.04 2.97 3.16 1do6A1 ASN 112 H -0.23 0.59 0.32 -0.55 8.53 8.67 1do6A1 ASN 112 HA -0.40 0.07 0.33 -0.75 4.76 4.00 1do6A1 ASN 112 HB2 -0.10 0.02 0.12 -0.04 2.88 2.88 1do6A1 ASN 112 HB3 -0.26 0.05 0.13 -0.04 2.79 2.67 1do6A1 ASN 112 HD21 -0.26 0.24 -0.43 -0.04 7.03 6.54 1do6A1 ASN 112 HD22 -0.21 -0.01 -0.06 -0.04 7.74 7.41 1do6A1 ILE 113 H -0.18 -0.06 -0.26 -0.55 8.25 7.20 1do6A1 ILE 113 HA -0.12 0.29 1.09 -0.75 4.18 4.69 1do6A1 ILE 113 HB -0.28 0.01 0.12 -0.04 1.89 1.69 1do6A1 ILE 113 HG12 -0.50 -0.11 0.02 -0.04 1.49 0.86 1do6A1 ILE 113 HG13 -1.23 0.04 -0.26 -0.04 1.21 -0.28 1do6A1 ILE 113 HG23 -0.17 0.00 -0.06 -0.04 0.93 0.67 1do6A1 ILE 113 HD13 -0.83 0.01 -0.05 -0.04 0.88 -0.03 1do6A1 HIS 114 H -0.04 0.02 -0.12 -0.55 8.41 7.71 1do6A1 HIS 114 HA 0.16 0.26 0.95 -0.75 4.63 5.24 1do6A1 HIS 114 HB2 0.04 -0.05 0.05 -0.04 3.26 3.26 1do6A1 HIS 114 HB3 0.16 0.03 0.15 -0.04 3.20 3.50 1do6A1 HIS 114 HD2 0.29 0.10 -0.04 -0.04 6.97 7.27 1do6A1 HIS 114 HE1 0.26 0.01 -0.08 -0.04 7.75 7.90 1do6A1 GLY 115 H -0.00 0.12 -0.17 -0.55 8.43 7.83 1do6A1 GLY 115 HA2 0.19 0.01 0.34 -0.51 4.01 4.03 1do6A1 GLY 115 HA3 0.06 0.12 0.41 -0.51 4.01 4.09 1do6A1 LEU 116 H -0.00 0.23 0.28 -0.55 8.37 8.33 1do6A1 LEU 116 HA 0.25 0.26 0.93 -0.75 4.35 5.04 1do6A1 LEU 116 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 1do6A1 LEU 116 HB3 0.06 -0.00 0.03 -0.04 1.64 1.69 1do6A1 LEU 116 HG 0.25 -0.08 -0.03 -0.04 1.64 1.74 1do6A1 LEU 116 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 1do6A1 LEU 116 HD23 0.21 0.02 -0.08 -0.04 0.89 1.00 1do6A1 TRP 117 H 0.28 0.65 0.50 -0.55 7.97 8.85 1do6A1 TRP 117 HA 0.04 0.30 1.06 -0.75 4.62 5.26 1do6A1 TRP 117 HB2 0.03 -0.04 0.04 -0.04 3.23 3.23 1do6A1 TRP 117 HB3 0.03 -0.01 -0.06 -0.04 3.23 3.15 1do6A1 TRP 117 HD1 -0.07 0.06 -0.22 -0.04 7.22 6.94 1do6A1 TRP 117 HE1 -0.36 0.29 -0.13 -0.04 10.20 9.96 1do6A1 TRP 117 HE3 -0.00 0.05 -0.28 -0.04 7.59 7.31 1do6A1 TRP 117 HZ2 -0.21 0.03 -0.00 -0.04 7.44 7.21 1do6A1 TRP 117 HZ3 -0.02 0.06 -0.56 -0.04 7.13 6.57 1do6A1 TRP 117 HH2 0.01 0.00 0.01 -0.04 7.19 7.17 1do6A1 GLU 118 H 0.20 0.58 0.43 -0.55 8.60 9.26 1do6A1 GLU 118 HA 0.19 0.34 1.18 -0.75 4.29 5.24 1do6A1 GLU 118 HB2 0.12 0.01 0.16 -0.04 2.09 2.34 1do6A1 GLU 118 HB3 0.08 -0.07 -0.13 -0.04 1.99 1.83 1do6A1 GLU 118 HG2 0.04 0.04 -0.19 -0.04 2.34 2.19 1do6A1 GLU 118 HG3 0.10 -0.00 -0.31 -0.04 2.34 2.09 1do6A1 ASN 119 H 0.18 0.49 0.46 -0.55 8.53 9.11 1do6A1 ASN 119 HA 0.12 0.09 0.58 -0.75 4.76 4.80 1do6A1 ASN 119 HB2 0.13 0.07 -0.07 -0.04 2.88 2.98 1do6A1 ASN 119 HB3 0.12 -0.08 0.01 -0.04 2.79 2.80 1do6A1 ASN 119 HD21 0.06 -0.09 0.12 -0.04 7.03 7.08 1do6A1 ASN 119 HD22 0.08 0.40 0.25 -0.04 7.74 8.42 1do6A1 GLU 120 H 0.07 0.32 0.30 -0.55 8.60 8.74 1do6A1 GLU 120 HA 0.01 0.24 0.87 -0.75 4.29 4.66 1do6A1 GLU 120 HB2 -0.33 0.07 0.13 -0.04 2.09 1.92 1do6A1 GLU 120 HB3 0.06 -0.01 -0.09 -0.04 1.99 1.91 1do6A1 GLU 120 HG2 0.04 -0.06 0.04 -0.04 2.34 2.31 1do6A1 GLU 120 HG3 -0.04 -0.01 -0.20 -0.04 2.34 2.06 1do6A1 VAL 121 H -0.07 0.62 0.40 -0.55 8.24 8.64 1do6A1 VAL 121 HA 0.02 0.13 0.72 -0.75 4.13 4.25 1do6A1 VAL 121 HB 0.08 0.03 -0.14 -0.04 2.12 2.05 1do6A1 VAL 121 HG13 0.13 -0.00 -0.25 -0.04 0.97 0.81 1do6A1 VAL 121 HG23 0.12 0.03 0.11 -0.04 0.95 1.17 1do6A1 THR 122 H 0.06 0.17 0.18 -0.55 8.28 8.13 1do6A1 THR 122 HA -0.00 0.17 0.95 -0.75 4.39 4.75 1do6A1 THR 122 HB 0.05 -0.03 0.16 -0.04 4.32 4.45 1do6A1 THR 122 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 1do6A1 LEU 123 H 0.00 0.72 0.32 -0.55 8.37 8.87 1do6A1 LEU 123 HA -0.36 0.10 0.66 -0.75 4.35 3.99 1do6A1 LEU 123 HB2 -0.32 -0.02 -0.13 -0.04 1.64 1.12 1do6A1 LEU 123 HB3 -0.01 -0.12 -0.02 -0.04 1.64 1.46 1do6A1 LEU 123 HG -0.18 0.06 -0.23 -0.04 1.64 1.26 1do6A1 LEU 123 HD13 -0.71 -0.01 -0.11 -0.04 0.93 0.06 1do6A1 LEU 123 HD23 -0.60 -0.01 -0.23 -0.04 0.89 0.01 1do6A1 GLU 124 H 0.13 0.16 0.02 -0.55 8.60 8.37 1do6A1 GLU 124 HA 0.04 0.23 0.85 -0.75 4.29 4.66 1do6A1 GLU 124 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 1do6A1 GLU 124 HB3 0.06 0.01 -0.09 -0.04 1.99 1.93 1do6A1 GLU 124 HG2 0.21 0.02 0.08 -0.04 2.34 2.60 1do6A1 GLU 124 HG3 0.12 0.01 0.06 -0.04 2.34 2.49