============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 18 0.840 58.851 11.485 4.260 -99.200 -91.000 PHE 34 1.000 60.827 10.009 27.781 -99.200 -91.000 TYR 41 0.840 72.979 1.595 11.073 -99.200 -91.000 PHE 46 1.000 70.932 13.948 13.567 -99.200 -91.000 TRP 49 1.040 64.521 13.424 23.331 -99.200 -91.000 TRP6 49 1.020 65.786 12.418 25.056 -99.200 -91.000 TRP 61 1.040 64.231 12.512 30.260 -99.200 -91.000 TRP6 61 1.020 63.287 14.283 29.009 -99.200 -91.000 HIS 63 0.900 72.550 7.706 33.452 -99.200 -91.000 TYR 64 0.840 68.467 8.515 26.152 -99.200 -91.000 PHE 65 1.000 69.373 15.619 28.119 -99.200 -91.000 PHE 73 1.000 63.848 23.861 21.631 -99.200 -91.000 PHE 107 1.000 67.960 22.209 11.854 -99.200 -91.000 HIS 129 0.900 66.364 40.954 18.592 -99.200 -91.000 HIS 133 0.900 78.078 36.013 27.932 -99.200 -91.000 TRP 136 1.040 73.453 32.186 19.796 -99.200 -91.000 TRP6 136 1.020 71.861 33.246 18.406 -99.200 -91.000 TYR 137 0.840 73.715 28.379 12.116 -99.200 -91.000 TYR 150 0.840 74.159 21.927 2.693 -99.200 -91.000 TRP 155 1.040 77.480 27.970 11.277 -99.200 -91.000 TRP6 155 1.020 77.593 28.419 13.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u81A6 MET 18 HA -0.01 -0.06 0.19 -0.75 4.52 3.88 1u81A6 MET 18 HB2 0.00 -0.08 0.05 -0.04 2.15 2.08 1u81A6 MET 18 HB3 -0.02 -0.03 0.07 -0.04 2.03 2.01 1u81A6 MET 18 HG2 -0.05 0.35 0.11 -0.04 2.63 3.00 1u81A6 MET 18 HG3 -0.01 -0.12 -0.17 -0.04 2.56 2.22 1u81A6 MET 18 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.98 1u81A6 ARG 19 H 0.02 0.12 0.16 -0.55 8.46 8.22 1u81A6 ARG 19 HA 0.05 0.48 1.14 -0.75 4.34 5.25 1u81A6 ARG 19 HB2 0.02 0.05 -0.05 -0.04 1.90 1.88 1u81A6 ARG 19 HB3 0.05 0.09 0.15 -0.04 1.80 2.04 1u81A6 ARG 19 HG2 0.10 -0.16 -0.31 -0.04 1.67 1.26 1u81A6 ARG 19 HG3 0.07 0.02 -0.08 -0.04 1.67 1.64 1u81A6 ARG 19 HD2 0.08 0.09 -0.16 -0.04 3.22 3.19 1u81A6 ARG 19 HD3 0.14 -0.03 -0.11 -0.04 3.22 3.18 1u81A6 ILE 20 H 0.17 0.66 0.26 -0.55 8.25 8.79 1u81A6 ILE 20 HA 0.10 -0.01 0.83 -0.75 4.18 4.34 1u81A6 ILE 20 HB 0.51 0.02 0.06 -0.04 1.89 2.45 1u81A6 ILE 20 HG12 0.18 0.01 -0.05 -0.04 1.49 1.59 1u81A6 ILE 20 HG13 0.11 0.01 -0.09 -0.04 1.21 1.20 1u81A6 ILE 20 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.77 1u81A6 ILE 20 HD13 0.17 0.00 -0.32 -0.04 0.88 0.69 1u81A6 LEU 21 H 0.08 0.24 -0.16 -0.55 8.37 7.98 1u81A6 LEU 21 HA 0.05 0.09 0.55 -0.75 4.35 4.29 1u81A6 LEU 21 HB2 0.07 -0.03 0.05 -0.04 1.64 1.69 1u81A6 LEU 21 HB3 0.23 0.00 -0.00 -0.04 1.64 1.83 1u81A6 LEU 21 HG 0.16 0.02 -0.06 -0.04 1.64 1.72 1u81A6 LEU 21 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.71 1u81A6 LEU 21 HD23 0.51 0.00 -0.13 -0.04 0.89 1.23 1u81A6 MET 22 H 0.04 0.61 0.16 -0.55 8.47 8.73 1u81A6 MET 22 HA 0.00 0.25 0.95 -0.75 4.52 4.97 1u81A6 MET 22 HB2 -0.15 0.03 -0.15 -0.04 2.15 1.84 1u81A6 MET 22 HB3 -0.01 -0.02 0.10 -0.04 2.03 2.06 1u81A6 MET 22 HG2 0.04 -0.09 -0.03 -0.04 2.63 2.51 1u81A6 MET 22 HG3 -0.10 0.02 -0.01 -0.04 2.56 2.43 1u81A6 MET 22 HE3 0.07 0.01 0.04 -0.04 2.10 2.17 1u81A6 VAL 23 H 0.20 0.49 0.14 -0.55 8.24 8.51 1u81A6 VAL 23 HA 0.41 0.18 0.73 -0.75 4.13 4.69 1u81A6 VAL 23 HB 0.16 -0.05 -0.01 -0.04 2.12 2.18 1u81A6 VAL 23 HG13 0.34 0.00 -0.10 -0.04 0.97 1.18 1u81A6 VAL 23 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1u81A6 GLY 24 H 0.27 0.36 0.26 -0.55 8.43 8.77 1u81A6 GLY 24 HA2 0.34 0.05 0.39 -0.51 4.01 4.28 1u81A6 GLY 24 HA3 0.14 0.03 0.56 -0.51 4.01 4.24 1u81A6 LEU 25 H 0.06 0.18 0.19 -0.55 8.37 8.26 1u81A6 LEU 25 HA 0.11 0.06 0.54 -0.75 4.35 4.31 1u81A6 LEU 25 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 1u81A6 LEU 25 HB3 0.05 -0.08 0.26 -0.04 1.64 1.84 1u81A6 LEU 25 HG 0.05 0.03 0.10 -0.04 1.64 1.78 1u81A6 LEU 25 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1u81A6 LEU 25 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.91 1u81A6 ASP 26 H 0.05 0.17 0.21 -0.55 8.40 8.29 1u81A6 ASP 26 HA 0.06 0.13 0.91 -0.75 4.63 4.97 1u81A6 ASP 26 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 1u81A6 ASP 26 HB3 0.06 0.07 0.14 -0.04 2.70 2.92 1u81A6 ALA 27 H 0.03 0.17 0.19 -0.55 8.40 8.25 1u81A6 ALA 27 HA 0.02 0.00 0.30 -0.75 4.34 3.90 1u81A6 ALA 27 HB3 0.01 0.10 0.11 -0.04 1.41 1.59 1u81A6 ALA 28 H 0.03 0.13 -0.29 -0.55 8.40 7.72 1u81A6 ALA 28 HA -0.01 0.13 0.40 -0.75 4.34 4.11 1u81A6 ALA 28 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.35 1u81A6 GLY 29 H 0.03 -0.15 0.05 -0.55 8.43 7.82 1u81A6 GLY 29 HA2 0.02 0.06 0.22 -0.51 4.01 3.79 1u81A6 GLY 29 HA3 0.02 0.21 0.59 -0.51 4.01 4.32 1u81A6 LYS 30 H 0.05 -0.11 0.15 -0.55 8.42 7.96 1u81A6 LYS 30 HA 0.08 0.15 0.31 -0.75 4.32 4.11 1u81A6 LYS 30 HB2 0.07 -0.09 0.19 -0.04 1.87 2.00 1u81A6 LYS 30 HB3 0.08 0.13 0.05 -0.04 1.79 2.01 1u81A6 LYS 30 HG2 0.10 0.11 -0.03 -0.04 1.46 1.60 1u81A6 LYS 30 HG3 0.08 -0.20 0.06 -0.04 1.46 1.37 1u81A6 LYS 30 HD2 0.15 0.04 0.16 -0.04 1.69 2.00 1u81A6 LYS 30 HD3 0.17 0.02 -0.02 -0.04 1.68 1.81 1u81A6 LYS 30 HE2 0.09 -0.17 0.09 -0.04 2.99 2.96 1u81A6 LYS 30 HE3 0.09 -0.17 0.10 -0.04 2.99 2.97 1u81A6 THR 31 H 0.05 0.05 -0.04 -0.55 8.28 7.79 1u81A6 THR 31 HA 0.07 0.15 0.32 -0.75 4.39 4.18 1u81A6 THR 31 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 1u81A6 THR 31 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 1u81A6 THR 32 H 0.05 -0.00 -0.53 -0.55 8.28 7.25 1u81A6 THR 32 HA 0.11 0.14 0.36 -0.75 4.39 4.23 1u81A6 THR 32 HB 0.04 0.07 0.09 -0.04 4.32 4.48 1u81A6 THR 32 HG23 0.06 0.02 -0.22 -0.04 1.22 1.03 1u81A6 ILE 33 H 0.07 0.46 0.01 -0.55 8.25 8.25 1u81A6 ILE 33 HA 0.06 0.05 0.38 -0.75 4.18 3.92 1u81A6 ILE 33 HB 0.10 0.13 0.13 -0.04 1.89 2.21 1u81A6 ILE 33 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 1u81A6 ILE 33 HG13 0.05 0.17 0.10 -0.04 1.21 1.49 1u81A6 ILE 33 HG23 0.13 0.00 -0.07 -0.04 0.93 0.95 1u81A6 ILE 33 HD13 0.21 -0.02 -0.09 -0.04 0.88 0.95 1u81A6 LEU 34 H 0.11 0.39 -0.38 -0.55 8.37 7.94 1u81A6 LEU 34 HA 0.14 0.02 0.39 -0.75 4.35 4.15 1u81A6 LEU 34 HB2 0.11 0.09 0.11 -0.04 1.64 1.91 1u81A6 LEU 34 HB3 0.11 -0.02 0.01 -0.04 1.64 1.69 1u81A6 LEU 34 HG 0.11 0.14 0.07 -0.04 1.64 1.92 1u81A6 LEU 34 HD13 0.08 -0.04 -0.07 -0.04 0.93 0.86 1u81A6 LEU 34 HD23 0.20 0.00 0.00 -0.04 0.89 1.05 1u81A6 TYR 35 H 0.20 0.42 -0.15 -0.55 8.29 8.21 1u81A6 TYR 35 HA 0.03 -0.04 0.41 -0.75 4.56 4.20 1u81A6 TYR 35 HB2 0.02 -0.02 0.13 -0.04 3.06 3.16 1u81A6 TYR 35 HB3 0.02 0.10 0.19 -0.04 2.98 3.25 1u81A6 TYR 35 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.08 1u81A6 TYR 35 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1u81A6 LYS 36 H 0.10 0.38 -0.47 -0.55 8.42 7.89 1u81A6 LYS 36 HA -0.09 0.09 0.62 -0.75 4.32 4.19 1u81A6 LYS 36 HB2 0.06 0.12 0.21 -0.04 1.87 2.22 1u81A6 LYS 36 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1u81A6 LYS 36 HG2 0.11 -0.00 -0.10 -0.04 1.46 1.43 1u81A6 LYS 36 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1u81A6 LYS 36 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1u81A6 LYS 36 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 1u81A6 LYS 36 HE2 0.04 0.03 -0.17 -0.04 2.99 2.85 1u81A6 LYS 36 HE3 0.06 -0.06 0.01 -0.04 2.99 2.97 1u81A6 LEU 37 H 0.07 0.51 0.12 -0.55 8.37 8.53 1u81A6 LEU 37 HA 0.05 0.01 0.36 -0.75 4.35 4.02 1u81A6 LEU 37 HB2 0.11 -0.03 0.14 -0.04 1.64 1.83 1u81A6 LEU 37 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 1u81A6 LEU 37 HG 0.14 0.24 0.07 -0.04 1.64 2.04 1u81A6 LEU 37 HD13 0.34 -0.04 -0.08 -0.04 0.93 1.11 1u81A6 LEU 37 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.97 1u81A6 LYS 38 H 0.02 0.68 -0.18 -0.55 8.42 8.38 1u81A6 LYS 38 HA -0.01 -0.02 0.23 -0.75 4.32 3.77 1u81A6 LYS 38 HB2 -0.03 0.18 -0.12 -0.04 1.87 1.86 1u81A6 LYS 38 HB3 -0.04 -0.14 0.15 -0.04 1.79 1.72 1u81A6 LYS 38 HG2 -0.19 -0.02 -0.02 -0.04 1.46 1.19 1u81A6 LYS 38 HG3 -0.13 0.24 -0.42 -0.04 1.46 1.11 1u81A6 LYS 38 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.55 1u81A6 LYS 38 HD3 -0.11 -0.12 0.02 -0.04 1.68 1.43 1u81A6 LYS 38 HE2 -0.23 0.07 0.09 -0.04 2.99 2.88 1u81A6 LYS 38 HE3 -0.16 -0.11 0.04 -0.04 2.99 2.71 1u81A6 LEU 39 H 0.04 0.12 -0.13 -0.55 8.37 7.85 1u81A6 LEU 39 HA 0.04 0.15 0.48 -0.75 4.35 4.27 1u81A6 LEU 39 HB2 0.05 -0.04 0.03 -0.04 1.64 1.64 1u81A6 LEU 39 HB3 0.05 0.04 0.12 -0.04 1.64 1.81 1u81A6 LEU 39 HG 0.04 -0.08 -0.12 -0.04 1.64 1.44 1u81A6 LEU 39 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 1u81A6 LEU 39 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.79 1u81A6 GLY 40 H 0.02 0.08 -1.21 -0.55 8.43 6.77 1u81A6 GLY 40 HA2 0.01 -0.05 0.25 -0.51 4.01 3.71 1u81A6 GLY 40 HA3 0.01 0.13 0.25 -0.51 4.01 3.89 1u81A6 GLU 41 H 0.00 0.08 0.05 -0.55 8.60 8.18 1u81A6 GLU 41 HA 0.02 -0.07 0.30 -0.75 4.29 3.79 1u81A6 GLU 41 HB2 -0.01 0.02 0.03 -0.04 2.09 2.08 1u81A6 GLU 41 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1u81A6 GLU 41 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1u81A6 GLU 41 HG3 0.00 -0.03 0.10 -0.04 2.34 2.37 1u81A6 ILE 42 H 0.02 -0.01 0.09 -0.55 8.25 7.81 1u81A6 ILE 42 HA -0.00 0.22 0.54 -0.75 4.18 4.18 1u81A6 ILE 42 HB 0.02 -0.09 0.05 -0.04 1.89 1.83 1u81A6 ILE 42 HG12 0.04 0.12 -0.09 -0.04 1.49 1.51 1u81A6 ILE 42 HG13 0.04 -0.00 -0.07 -0.04 1.21 1.14 1u81A6 ILE 42 HG23 0.01 0.00 -0.35 -0.04 0.93 0.55 1u81A6 ILE 42 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 1u81A6 VAL 43 H -0.02 0.27 0.07 -0.55 8.24 8.02 1u81A6 VAL 43 HA -0.02 0.07 0.47 -0.75 4.13 3.90 1u81A6 VAL 43 HB -0.03 0.02 0.24 -0.04 2.12 2.30 1u81A6 VAL 43 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 1u81A6 VAL 43 HG23 -0.04 0.04 0.03 -0.04 0.95 0.93 1u81A6 THR 44 H -0.01 0.33 0.12 -0.55 8.28 8.17 1u81A6 THR 44 HA -0.02 0.14 0.72 -0.75 4.39 4.47 1u81A6 THR 44 HB -0.00 -0.00 0.18 -0.04 4.32 4.45 1u81A6 THR 44 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1u81A6 THR 45 H -0.02 0.30 0.07 -0.55 8.28 8.08 1u81A6 THR 45 HA -0.01 0.08 0.38 -0.75 4.39 4.09 1u81A6 THR 45 HB 0.00 -0.07 0.05 -0.04 4.32 4.26 1u81A6 THR 45 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1u81A6 ILE 46 H 0.00 0.17 0.00 -0.55 8.25 7.88 1u81A6 ILE 46 HA -0.01 0.17 0.81 -0.75 4.18 4.39 1u81A6 ILE 46 HB 0.02 0.00 0.11 -0.04 1.89 1.99 1u81A6 ILE 46 HG12 0.01 0.06 -0.17 -0.04 1.49 1.34 1u81A6 ILE 46 HG13 0.00 -0.01 -0.27 -0.04 1.21 0.88 1u81A6 ILE 46 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.65 1u81A6 ILE 46 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1u81A6 PRO 47 HA 0.07 0.06 0.50 -0.51 4.44 4.55 1u81A6 PRO 47 HB2 0.14 0.04 0.29 -0.04 2.28 2.72 1u81A6 PRO 47 HB3 0.15 -0.03 0.08 -0.04 2.02 2.18 1u81A6 PRO 47 HG2 -0.20 -0.00 0.05 -0.04 2.03 1.84 1u81A6 PRO 47 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1u81A6 PRO 47 HD2 -0.08 0.31 0.38 -0.04 3.68 4.25 1u81A6 PRO 47 HD3 -0.05 0.17 -0.23 -0.04 3.65 3.50 1u81A6 THR 48 H 0.16 0.41 0.11 -0.55 8.28 8.42 1u81A6 THR 48 HA 0.10 0.23 0.86 -0.75 4.39 4.83 1u81A6 THR 48 HB 0.13 0.05 -0.03 -0.04 4.32 4.43 1u81A6 THR 48 HG23 0.14 0.02 -0.10 -0.04 1.22 1.24 1u81A6 ILE 49 H 0.07 0.22 0.07 -0.55 8.25 8.05 1u81A6 ILE 49 HA 0.05 0.05 0.30 -0.75 4.18 3.82 1u81A6 ILE 49 HB 0.05 -0.01 0.18 -0.04 1.89 2.06 1u81A6 ILE 49 HG12 0.03 0.03 0.06 -0.04 1.49 1.57 1u81A6 ILE 49 HG13 0.04 0.03 0.07 -0.04 1.21 1.31 1u81A6 ILE 49 HG23 0.04 0.01 0.00 -0.04 0.93 0.94 1u81A6 ILE 49 HD13 0.04 -0.01 0.11 -0.04 0.88 0.98 1u81A6 GLY 50 H 0.08 0.18 0.26 -0.55 8.43 8.41 1u81A6 GLY 50 HA2 0.08 -0.03 0.33 -0.51 4.01 3.87 1u81A6 GLY 50 HA3 0.10 0.18 0.89 -0.51 4.01 4.67 1u81A6 PHE 51 H 0.24 0.42 -0.02 -0.55 8.34 8.42 1u81A6 PHE 51 HA 0.08 0.13 0.82 -0.75 4.62 4.90 1u81A6 PHE 51 HB2 0.12 -0.03 0.08 -0.04 3.15 3.27 1u81A6 PHE 51 HB3 0.10 -0.08 0.22 -0.04 3.06 3.26 1u81A6 PHE 51 HD2 0.13 -0.01 -0.01 -0.04 7.28 7.35 1u81A6 PHE 51 HE2 -0.17 0.05 -0.08 -0.04 7.38 7.14 1u81A6 PHE 51 HZ -1.33 0.02 -0.10 -0.04 7.32 5.86 1u81A6 ASN 52 H -0.05 0.25 0.23 -0.55 8.53 8.41 1u81A6 ASN 52 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 1u81A6 ASN 52 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.57 1u81A6 ASN 52 HA -0.15 0.15 0.79 -0.75 4.76 4.80 1u81A6 ASN 52 HB2 -0.03 -0.07 0.08 -0.04 2.88 2.82 1u81A6 ASN 52 HB3 -0.05 0.11 -0.03 -0.04 2.79 2.77 1u81A6 VAL 53 H -0.16 0.33 0.14 -0.55 8.24 8.00 1u81A6 VAL 53 HA -0.12 0.14 0.90 -0.75 4.13 4.30 1u81A6 VAL 53 HB -0.17 -0.03 0.04 -0.04 2.12 1.93 1u81A6 VAL 53 HG13 -0.36 0.10 -0.11 -0.04 0.97 0.56 1u81A6 VAL 53 HG23 -0.43 -0.01 -0.23 -0.04 0.95 0.24 1u81A6 GLU 54 H -0.10 0.32 -0.16 -0.55 8.60 8.11 1u81A6 GLU 54 HA -0.04 0.21 0.67 -0.75 4.29 4.37 1u81A6 GLU 54 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.06 1u81A6 GLU 54 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.96 1u81A6 GLU 54 HG2 -0.01 0.07 -0.15 -0.04 2.34 2.21 1u81A6 GLU 54 HG3 -0.01 -0.04 -0.26 -0.04 2.34 1.99 1u81A6 THR 55 H -0.06 0.35 -0.02 -0.55 8.28 8.00 1u81A6 THR 55 HA -0.08 0.03 0.37 -0.75 4.39 3.95 1u81A6 THR 55 HB -0.03 0.05 0.26 -0.04 4.32 4.56 1u81A6 THR 55 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 1u81A6 VAL 56 H -0.04 0.63 0.57 -0.55 8.24 8.85 1u81A6 VAL 56 HA 0.01 0.08 0.55 -0.75 4.13 4.02 1u81A6 VAL 56 HB 0.11 0.14 0.35 -0.04 2.12 2.68 1u81A6 VAL 56 HG13 0.08 -0.02 0.05 -0.04 0.97 1.04 1u81A6 VAL 56 HG23 0.04 0.07 0.07 -0.04 0.95 1.09 1u81A6 GLU 57 H 0.00 0.64 -0.34 -0.55 8.60 8.36 1u81A6 GLU 57 HA -0.04 0.09 1.01 -0.75 4.29 4.59 1u81A6 GLU 57 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 1u81A6 GLU 57 HB3 -0.02 0.10 -0.06 -0.04 1.99 1.97 1u81A6 GLU 57 HG2 -0.02 -0.08 -0.61 -0.04 2.34 1.58 1u81A6 GLU 57 HG3 -0.03 -0.12 -0.63 -0.04 2.34 1.52 1u81A6 TYR 58 H -0.02 0.72 0.22 -0.55 8.29 8.66 1u81A6 TYR 58 HA -0.05 -0.01 0.51 -0.75 4.56 4.26 1u81A6 TYR 58 HB2 -0.04 0.13 -0.07 -0.04 3.06 3.03 1u81A6 TYR 58 HB3 -0.05 -0.01 -0.04 -0.04 2.98 2.84 1u81A6 TYR 58 HD2 -0.04 0.03 0.03 -0.04 7.15 7.13 1u81A6 TYR 58 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.76 1u81A6 LYS 59 H -0.25 0.09 0.11 -0.55 8.42 7.81 1u81A6 LYS 59 HA -0.33 0.01 0.32 -0.75 4.32 3.57 1u81A6 LYS 59 HB2 -0.38 0.28 0.30 -0.04 1.87 2.02 1u81A6 LYS 59 HB3 -0.29 -0.17 0.28 -0.04 1.79 1.57 1u81A6 LYS 59 HG2 -0.74 -0.00 0.03 -0.04 1.46 0.71 1u81A6 LYS 59 HG3 -1.82 -0.00 -0.23 -0.04 1.46 -0.62 1u81A6 LYS 59 HD2 -0.26 0.03 0.01 -0.04 1.69 1.43 1u81A6 LYS 59 HD3 -0.24 -0.02 0.03 -0.04 1.68 1.41 1u81A6 LYS 59 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.89 1u81A6 LYS 59 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1u81A6 ASN 60 H -0.18 0.05 0.20 -0.55 8.53 8.05 1u81A6 ASN 60 HD21 -0.07 0.00 -0.07 -0.04 7.03 6.85 1u81A6 ASN 60 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.58 1u81A6 ASN 60 HA -0.10 0.12 0.45 -0.75 4.76 4.48 1u81A6 ASN 60 HB2 -0.08 0.01 0.05 -0.04 2.88 2.82 1u81A6 ASN 60 HB3 -0.09 -0.05 0.12 -0.04 2.79 2.73 1u81A6 ILE 61 H -0.18 0.04 -0.05 -0.55 8.25 7.51 1u81A6 ILE 61 HA -0.27 0.10 0.61 -0.75 4.18 3.87 1u81A6 ILE 61 HB -0.27 0.06 0.11 -0.04 1.89 1.76 1u81A6 ILE 61 HG12 -0.21 0.01 -0.04 -0.04 1.49 1.21 1u81A6 ILE 61 HG13 -0.16 -0.09 0.02 -0.04 1.21 0.93 1u81A6 ILE 61 HG23 -0.99 -0.02 -0.05 -0.04 0.93 -0.18 1u81A6 ILE 61 HD13 -0.12 -0.00 -0.01 -0.04 0.88 0.71 1u81A6 SER 62 H -0.31 0.14 0.08 -0.55 8.46 7.83 1u81A6 SER 62 HA -0.11 0.00 0.83 -0.75 4.49 4.45 1u81A6 SER 62 HB2 -0.03 0.06 0.08 -0.04 3.95 4.02 1u81A6 SER 62 HB3 -0.04 -0.16 -0.01 -0.04 3.93 3.68 1u81A6 PHE 63 H -0.12 0.58 0.20 -0.55 8.34 8.45 1u81A6 PHE 63 HA -0.03 0.26 0.89 -0.75 4.62 4.99 1u81A6 PHE 63 HB2 -0.01 0.03 0.21 -0.04 3.15 3.34 1u81A6 PHE 63 HB3 -0.01 -0.04 -0.04 -0.04 3.06 2.92 1u81A6 PHE 63 HD2 0.02 0.06 -0.02 -0.04 7.28 7.29 1u81A6 PHE 63 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 1u81A6 PHE 63 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 1u81A6 THR 64 H 0.05 0.39 0.12 -0.55 8.28 8.29 1u81A6 THR 64 HA -0.25 0.05 0.52 -0.75 4.39 3.95 1u81A6 THR 64 HB -0.29 -0.14 0.12 -0.04 4.32 3.96 1u81A6 THR 64 HG23 -1.09 0.01 -0.14 -0.04 1.22 -0.04 1u81A6 VAL 65 H -0.27 0.30 0.23 -0.55 8.24 7.96 1u81A6 VAL 65 HA -0.12 0.30 0.89 -0.75 4.13 4.45 1u81A6 VAL 65 HB -0.06 0.03 0.21 -0.04 2.12 2.26 1u81A6 VAL 65 HG13 0.06 0.00 0.10 -0.04 0.97 1.08 1u81A6 VAL 65 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 1u81A6 TRP 66 H 0.22 0.31 0.30 -0.55 7.97 8.25 1u81A6 TRP 66 HE1 0.01 -0.07 -0.22 -0.04 10.20 9.87 1u81A6 TRP 66 HA -0.12 0.02 0.41 -0.75 4.62 4.18 1u81A6 TRP 66 HB2 -0.23 -0.01 0.25 -0.04 3.23 3.20 1u81A6 TRP 66 HB3 -0.33 0.08 0.53 -0.04 3.23 3.47 1u81A6 TRP 66 HD1 -0.03 -0.01 -0.20 -0.04 7.22 6.94 1u81A6 TRP 66 HE3 -0.71 -0.01 -0.09 -0.04 7.59 6.75 1u81A6 TRP 66 HZ2 0.45 -0.00 -0.11 -0.04 7.44 7.74 1u81A6 TRP 66 HZ3 -1.45 -0.04 -0.13 -0.04 7.13 5.46 1u81A6 TRP 66 HH2 -0.54 0.03 -0.05 -0.04 7.19 6.59 1u81A6 ASP 67 H 0.17 0.21 0.23 -0.55 8.40 8.46 1u81A6 ASP 67 HA 0.15 0.39 1.07 -0.75 4.63 5.48 1u81A6 ASP 67 HB2 0.14 0.06 0.13 -0.04 2.71 3.01 1u81A6 ASP 67 HB3 0.12 -0.11 0.21 -0.04 2.70 2.87 1u81A6 VAL 68 H 0.12 0.07 0.19 -0.55 8.24 8.08 1u81A6 VAL 68 HA 0.22 0.21 0.72 -0.75 4.13 4.52 1u81A6 VAL 68 HB 0.09 -0.05 0.10 -0.04 2.12 2.21 1u81A6 VAL 68 HG13 0.15 0.06 -0.15 -0.04 0.97 0.99 1u81A6 VAL 68 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.93 1u81A6 GLY 69 H 0.05 0.12 0.02 -0.55 8.43 8.08 1u81A6 GLY 69 HA2 -0.01 0.05 0.31 -0.51 4.01 3.84 1u81A6 GLY 69 HA3 0.04 0.19 0.76 -0.51 4.01 4.49 1u81A6 GLY 70 H -0.14 0.12 0.12 -0.55 8.43 7.99 1u81A6 GLY 70 HA2 -0.26 0.10 0.40 -0.51 4.01 3.74 1u81A6 GLY 70 HA3 -0.27 0.10 0.42 -0.51 4.01 3.75 1u81A6 GLN 71 H -0.51 0.39 0.36 -0.55 8.47 8.17 1u81A6 GLN 71 HE21 -0.31 -0.08 -0.04 -0.04 6.97 6.50 1u81A6 GLN 71 HE22 -0.20 0.03 -0.07 -0.04 7.69 7.41 1u81A6 GLN 71 HA -2.90 0.03 0.36 -0.75 4.36 1.09 1u81A6 GLN 71 HB2 -0.91 0.24 -0.08 -0.04 2.15 1.36 1u81A6 GLN 71 HB3 -0.63 -0.03 0.01 -0.04 2.02 1.33 1u81A6 GLN 71 HG2 -0.92 -0.01 0.16 -0.04 2.40 1.59 1u81A6 GLN 71 HG3 -1.93 -0.03 0.11 -0.04 2.39 0.51 1u81A6 ASP 72 H -0.44 0.30 0.16 -0.55 8.40 7.87 1u81A6 ASP 72 HA -0.19 0.10 0.32 -0.75 4.63 4.10 1u81A6 ASP 72 HB2 -0.17 -0.02 0.13 -0.04 2.71 2.61 1u81A6 ASP 72 HB3 -1.01 0.02 -0.07 -0.04 2.70 1.59 1u81A6 LYS 73 H -0.05 0.13 0.05 -0.55 8.42 8.00 1u81A6 LYS 73 HA -0.07 0.14 0.66 -0.75 4.32 4.30 1u81A6 LYS 73 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1u81A6 LYS 73 HB3 0.01 -0.01 0.18 -0.04 1.79 1.94 1u81A6 LYS 73 HG2 -0.01 0.04 0.06 -0.04 1.46 1.52 1u81A6 LYS 73 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 1u81A6 LYS 73 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1u81A6 LYS 73 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1u81A6 LYS 73 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 1u81A6 LYS 73 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1u81A6 ILE 74 H -0.15 0.46 -0.32 -0.55 8.25 7.69 1u81A6 ILE 74 HA -0.16 0.03 0.29 -0.75 4.18 3.60 1u81A6 ILE 74 HB -0.09 -0.01 0.02 -0.04 1.89 1.77 1u81A6 ILE 74 HG12 -0.05 0.00 -0.05 -0.04 1.49 1.34 1u81A6 ILE 74 HG13 -0.09 -0.02 -0.04 -0.04 1.21 1.02 1u81A6 ILE 74 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1u81A6 ILE 74 HD13 -0.05 -0.00 -0.00 -0.04 0.88 0.78 1u81A6 ARG 75 H -0.13 0.34 0.00 -0.55 8.46 8.12 1u81A6 ARG 75 HA 0.01 0.28 0.83 -0.75 4.34 4.70 1u81A6 ARG 75 HB2 0.04 0.04 -0.28 -0.04 1.90 1.66 1u81A6 ARG 75 HB3 0.13 -0.16 0.02 -0.04 1.80 1.75 1u81A6 ARG 75 HG2 0.12 -0.02 -0.04 -0.04 1.67 1.69 1u81A6 ARG 75 HG3 0.11 -0.06 -0.02 -0.04 1.67 1.65 1u81A6 ARG 75 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 1u81A6 ARG 75 HD3 0.04 0.04 0.17 -0.04 3.22 3.43 1u81A6 PRO 76 HA -0.07 0.05 0.42 -0.51 4.44 4.34 1u81A6 PRO 76 HB2 -0.05 0.06 0.07 -0.04 2.28 2.31 1u81A6 PRO 76 HB3 -0.11 0.03 0.14 -0.04 2.02 2.05 1u81A6 PRO 76 HG2 -0.00 0.09 0.05 -0.04 2.03 2.12 1u81A6 PRO 76 HG3 -0.04 0.05 -0.00 -0.04 2.03 1.99 1u81A6 PRO 76 HD2 0.03 0.14 0.14 -0.04 3.68 3.95 1u81A6 PRO 76 HD3 -0.01 0.26 0.10 -0.04 3.65 3.97 1u81A6 LEU 77 H 0.18 0.28 -0.84 -0.55 8.37 7.45 1u81A6 LEU 77 HA 0.22 0.15 0.44 -0.75 4.35 4.40 1u81A6 LEU 77 HB2 0.43 0.06 -0.02 -0.04 1.64 2.07 1u81A6 LEU 77 HB3 0.27 0.02 -0.03 -0.04 1.64 1.87 1u81A6 LEU 77 HG 0.31 0.02 -0.21 -0.04 1.64 1.72 1u81A6 LEU 77 HD13 0.46 0.01 -0.09 -0.04 0.93 1.27 1u81A6 LEU 77 HD23 0.38 0.04 -0.03 -0.04 0.89 1.24 1u81A6 TRP 78 H 0.52 0.25 -0.04 -0.55 7.97 8.16 1u81A6 TRP 78 HE1 -1.04 -0.02 -0.24 -0.04 10.20 8.86 1u81A6 TRP 78 HA -0.13 0.08 0.27 -0.75 4.62 4.08 1u81A6 TRP 78 HB2 -0.28 -0.00 0.08 -0.04 3.23 2.98 1u81A6 TRP 78 HB3 -0.63 0.05 -0.03 -0.04 3.23 2.57 1u81A6 TRP 78 HD1 -0.18 -0.01 0.07 -0.04 7.22 7.06 1u81A6 TRP 78 HE3 -0.09 0.01 -0.04 -0.04 7.59 7.42 1u81A6 TRP 78 HZ2 -0.79 -0.04 -0.13 -0.04 7.44 6.44 1u81A6 TRP 78 HZ3 -0.33 -0.03 -0.08 -0.04 7.13 6.65 1u81A6 TRP 78 HH2 -0.32 -0.06 -0.10 -0.04 7.19 6.67 1u81A6 ARG 79 H -0.03 0.11 -0.42 -0.55 8.46 7.58 1u81A6 ARG 79 HA -0.04 0.04 0.33 -0.75 4.34 3.92 1u81A6 ARG 79 HB2 -0.16 0.06 0.09 -0.04 1.90 1.84 1u81A6 ARG 79 HB3 -0.10 0.08 -0.03 -0.04 1.80 1.71 1u81A6 ARG 79 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 1u81A6 ARG 79 HG3 0.07 0.00 0.02 -0.04 1.67 1.73 1u81A6 ARG 79 HD2 0.03 -0.09 -0.08 -0.04 3.22 3.04 1u81A6 ARG 79 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 1u81A6 HIS 80 H -0.19 0.29 -0.17 -0.55 8.41 7.80 1u81A6 HIS 80 HA 0.05 0.02 0.31 -0.75 4.63 4.25 1u81A6 HIS 80 HB2 0.04 0.10 0.08 -0.04 3.26 3.44 1u81A6 HIS 80 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.17 1u81A6 HIS 80 HD2 0.06 -0.07 -0.05 -0.04 6.97 6.87 1u81A6 HIS 80 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.72 1u81A6 TYR 81 H 0.25 0.30 -0.68 -0.55 8.29 7.60 1u81A6 TYR 81 HA 0.08 0.08 0.51 -0.75 4.56 4.47 1u81A6 TYR 81 HB2 0.04 0.20 0.16 -0.04 3.06 3.41 1u81A6 TYR 81 HB3 0.19 -0.06 -0.07 -0.04 2.98 2.99 1u81A6 TYR 81 HD2 -0.10 0.21 -0.19 -0.04 7.15 7.04 1u81A6 TYR 81 HE2 -0.07 -0.05 -0.12 -0.04 6.85 6.56 1u81A6 PHE 82 H 0.09 0.48 0.08 -0.55 8.34 8.43 1u81A6 PHE 82 HA 0.20 0.02 0.37 -0.75 4.62 4.46 1u81A6 PHE 82 HB2 0.18 0.02 0.11 -0.04 3.15 3.42 1u81A6 PHE 82 HB3 0.15 -0.01 -0.03 -0.04 3.06 3.14 1u81A6 PHE 82 HD2 0.27 -0.04 -0.14 -0.04 7.28 7.33 1u81A6 PHE 82 HE2 0.55 -0.03 -0.09 -0.04 7.38 7.77 1u81A6 PHE 82 HZ 0.31 -0.04 -0.07 -0.04 7.32 7.48 1u81A6 GLN 83 H 0.24 0.74 -0.05 -0.55 8.47 8.86 1u81A6 GLN 83 HE21 0.10 0.00 -0.01 -0.04 6.97 7.02 1u81A6 GLN 83 HE22 0.12 -0.02 -0.03 -0.04 7.69 7.72 1u81A6 GLN 83 HA 0.16 -0.01 0.28 -0.75 4.36 4.04 1u81A6 GLN 83 HB2 0.16 0.07 -0.02 -0.04 2.15 2.31 1u81A6 GLN 83 HB3 0.12 -0.03 0.04 -0.04 2.02 2.11 1u81A6 GLN 83 HG2 0.14 -0.07 0.00 -0.04 2.40 2.43 1u81A6 GLN 83 HG3 0.16 0.33 -0.15 -0.04 2.39 2.70 1u81A6 ASN 84 H 0.15 0.21 -0.75 -0.55 8.53 7.59 1u81A6 ASN 84 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 1u81A6 ASN 84 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 1u81A6 ASN 84 HA 0.07 0.19 0.91 -0.75 4.76 5.17 1u81A6 ASN 84 HB2 0.03 -0.05 0.14 -0.04 2.88 2.96 1u81A6 ASN 84 HB3 0.04 -0.04 -0.13 -0.04 2.79 2.62 1u81A6 THR 85 H 0.14 0.53 0.01 -0.55 8.28 8.41 1u81A6 THR 85 HA 0.09 0.04 0.73 -0.75 4.39 4.49 1u81A6 THR 85 HB 0.15 0.12 0.09 -0.04 4.32 4.64 1u81A6 THR 85 HG23 0.10 -0.03 -0.21 -0.04 1.22 1.05 1u81A6 GLN 86 H 0.07 0.45 0.41 -0.55 8.47 8.85 1u81A6 GLN 86 HE21 0.04 0.07 -0.45 -0.04 6.97 6.59 1u81A6 GLN 86 HE22 0.04 -0.03 -0.10 -0.04 7.69 7.55 1u81A6 GLN 86 HA 0.05 0.19 0.97 -0.75 4.36 4.81 1u81A6 GLN 86 HB2 0.04 -0.02 0.13 -0.04 2.15 2.26 1u81A6 GLN 86 HB3 0.03 -0.06 0.08 -0.04 2.02 2.02 1u81A6 GLN 86 HG2 0.03 0.04 -0.11 -0.04 2.40 2.32 1u81A6 GLN 86 HG3 0.02 -0.05 -0.00 -0.04 2.39 2.32 1u81A6 GLY 87 H 0.07 0.41 0.46 -0.55 8.43 8.83 1u81A6 GLY 87 HA2 0.05 0.14 0.51 -0.51 4.01 4.19 1u81A6 GLY 87 HA3 0.07 -0.08 0.44 -0.51 4.01 3.93 1u81A6 LEU 88 H 0.01 0.13 0.03 -0.55 8.37 7.99 1u81A6 LEU 88 HA 0.01 -0.06 0.44 -0.75 4.35 3.99 1u81A6 LEU 88 HB2 0.02 0.35 -0.15 -0.04 1.64 1.83 1u81A6 LEU 88 HB3 0.04 0.15 -0.31 -0.04 1.64 1.48 1u81A6 LEU 88 HG 0.02 -0.14 -0.23 -0.04 1.64 1.25 1u81A6 LEU 88 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 1u81A6 LEU 88 HD23 0.00 0.05 -0.17 -0.04 0.89 0.73 1u81A6 ILE 89 H -0.01 0.57 0.20 -0.55 8.25 8.47 1u81A6 ILE 89 HA -0.16 0.31 1.11 -0.75 4.18 4.69 1u81A6 ILE 89 HB -0.18 -0.00 0.27 -0.04 1.89 1.94 1u81A6 ILE 89 HG12 -0.35 0.05 -0.08 -0.04 1.49 1.07 1u81A6 ILE 89 HG13 -0.20 -0.11 -0.26 -0.04 1.21 0.60 1u81A6 ILE 89 HG23 -0.46 -0.03 -0.12 -0.04 0.93 0.28 1u81A6 ILE 89 HD13 -0.55 -0.01 -0.08 -0.04 0.88 0.20 1u81A6 PHE 90 H 0.07 0.89 0.28 -0.55 8.34 9.02 1u81A6 PHE 90 HA 0.02 0.37 0.97 -0.75 4.62 5.23 1u81A6 PHE 90 HB2 0.01 0.03 -0.13 -0.04 3.15 3.02 1u81A6 PHE 90 HB3 0.02 -0.03 0.05 -0.04 3.06 3.06 1u81A6 PHE 90 HD2 0.04 0.21 -0.14 -0.04 7.28 7.35 1u81A6 PHE 90 HE2 0.03 -0.05 -0.15 -0.04 7.38 7.17 1u81A6 PHE 90 HZ 0.02 -0.07 -0.08 -0.04 7.32 7.15 1u81A6 VAL 91 H 0.14 0.77 0.26 -0.55 8.24 8.87 1u81A6 VAL 91 HA 0.05 0.22 0.80 -0.75 4.13 4.44 1u81A6 VAL 91 HB 0.04 -0.09 0.15 -0.04 2.12 2.18 1u81A6 VAL 91 HG13 0.04 -0.07 -0.30 -0.04 0.97 0.60 1u81A6 VAL 91 HG23 0.13 0.03 -0.15 -0.04 0.95 0.92 1u81A6 VAL 92 H -0.12 0.73 0.16 -0.55 8.24 8.46 1u81A6 VAL 92 HA -0.41 0.06 0.62 -0.75 4.13 3.65 1u81A6 VAL 92 HB -0.13 -0.04 0.03 -0.04 2.12 1.94 1u81A6 VAL 92 HG13 -0.13 0.02 -0.24 -0.04 0.97 0.58 1u81A6 VAL 92 HG23 -0.50 0.04 -0.22 -0.04 0.95 0.24 1u81A6 ASP 93 H -0.12 0.18 0.09 -0.55 8.40 8.00 1u81A6 ASP 93 HA -0.04 0.09 0.43 -0.75 4.63 4.36 1u81A6 ASP 93 HB2 -0.03 -0.06 0.14 -0.04 2.71 2.72 1u81A6 ASP 93 HB3 -0.04 0.04 0.20 -0.04 2.70 2.86 1u81A6 SER 94 H -0.04 0.58 0.46 -0.55 8.46 8.91 1u81A6 SER 94 HA -0.04 0.05 0.24 -0.75 4.49 3.99 1u81A6 SER 94 HB2 -0.03 -0.05 -0.62 -0.04 3.95 3.21 1u81A6 SER 94 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.75 1u81A6 ASN 95 H -0.02 -0.07 -0.41 -0.55 8.53 7.48 1u81A6 ASN 95 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.83 1u81A6 ASN 95 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.60 1u81A6 ASN 95 HA -0.02 0.12 0.60 -0.75 4.76 4.71 1u81A6 ASN 95 HB2 -0.02 0.13 0.15 -0.04 2.88 3.10 1u81A6 ASN 95 HB3 -0.01 -0.09 0.12 -0.04 2.79 2.77 1u81A6 ASP 96 H -0.02 0.03 -0.09 -0.55 8.40 7.78 1u81A6 ASP 96 HA -0.01 -0.02 0.40 -0.75 4.63 4.24 1u81A6 ASP 96 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 1u81A6 ASP 96 HB3 -0.01 0.12 0.20 -0.04 2.70 2.96 1u81A6 ARG 97 H -0.01 0.26 0.49 -0.55 8.46 8.66 1u81A6 ARG 97 HA -0.01 0.18 0.59 -0.75 4.34 4.35 1u81A6 ARG 97 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 1u81A6 ARG 97 HB3 -0.01 0.15 0.12 -0.04 1.80 2.02 1u81A6 ARG 97 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1u81A6 ARG 97 HG3 -0.00 -0.07 -0.17 -0.04 1.67 1.39 1u81A6 ARG 97 HD2 -0.01 0.13 -0.11 -0.04 3.22 3.19 1u81A6 ARG 97 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1u81A6 GLU 98 H -0.00 -0.03 -0.29 -0.55 8.60 7.73 1u81A6 GLU 98 HA -0.00 0.23 0.53 -0.75 4.29 4.29 1u81A6 GLU 98 HB2 0.00 -0.07 0.09 -0.04 2.09 2.08 1u81A6 GLU 98 HB3 0.00 0.05 0.02 -0.04 1.99 2.01 1u81A6 GLU 98 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1u81A6 GLU 98 HG3 -0.00 0.08 -0.01 -0.04 2.34 2.37 1u81A6 ARG 99 H 0.00 0.12 -0.11 -0.55 8.46 7.92 1u81A6 ARG 99 HA 0.01 0.20 0.69 -0.75 4.34 4.48 1u81A6 ARG 99 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 1u81A6 ARG 99 HB3 0.02 -0.09 0.24 -0.04 1.80 1.92 1u81A6 ARG 99 HG2 0.01 0.07 -0.01 -0.04 1.67 1.70 1u81A6 ARG 99 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 1u81A6 ARG 99 HD2 0.02 -0.02 0.07 -0.04 3.22 3.24 1u81A6 ARG 99 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 1u81A6 VAL 100 H 0.00 0.27 -0.75 -0.55 8.24 7.22 1u81A6 VAL 100 HA 0.02 0.08 0.37 -0.75 4.13 3.84 1u81A6 VAL 100 HB 0.00 0.11 0.03 -0.04 2.12 2.22 1u81A6 VAL 100 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1u81A6 VAL 100 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1u81A6 ASN 101 H 0.01 0.07 -0.67 -0.55 8.53 7.39 1u81A6 ASN 101 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.98 1u81A6 ASN 101 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 1u81A6 ASN 101 HA 0.00 0.13 0.45 -0.75 4.76 4.59 1u81A6 ASN 101 HB2 -0.00 0.04 -0.00 -0.04 2.88 2.88 1u81A6 ASN 101 HB3 0.00 0.07 0.05 -0.04 2.79 2.87 1u81A6 GLU 102 H 0.01 0.14 0.00 -0.55 8.60 8.21 1u81A6 GLU 102 HA 0.01 0.04 0.36 -0.75 4.29 3.95 1u81A6 GLU 102 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1u81A6 GLU 102 HB3 0.03 0.09 0.14 -0.04 1.99 2.22 1u81A6 GLU 102 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.25 1u81A6 GLU 102 HG3 0.02 0.02 0.08 -0.04 2.34 2.41 1u81A6 ALA 103 H 0.04 0.33 -0.47 -0.55 8.40 7.75 1u81A6 ALA 103 HA 0.09 -0.04 0.48 -0.75 4.34 4.12 1u81A6 ALA 103 HB3 0.10 0.06 0.06 -0.04 1.41 1.58 1u81A6 ARG 104 H 0.03 0.56 0.07 -0.55 8.46 8.57 1u81A6 ARG 104 HA 0.01 0.01 0.34 -0.75 4.34 3.94 1u81A6 ARG 104 HB2 0.01 0.12 0.19 -0.04 1.90 2.17 1u81A6 ARG 104 HB3 -0.00 0.04 0.10 -0.04 1.80 1.90 1u81A6 ARG 104 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1u81A6 ARG 104 HG3 -0.00 0.01 0.03 -0.04 1.67 1.66 1u81A6 ARG 104 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1u81A6 ARG 104 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1u81A6 GLU 105 H 0.00 0.39 -0.61 -0.55 8.60 7.83 1u81A6 GLU 105 HA -0.03 0.06 0.47 -0.75 4.29 4.04 1u81A6 GLU 105 HB2 -0.02 0.05 0.09 -0.04 2.09 2.18 1u81A6 GLU 105 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.89 1u81A6 GLU 105 HG2 -0.01 0.35 -0.07 -0.04 2.34 2.58 1u81A6 GLU 105 HG3 -0.02 -0.09 -0.05 -0.04 2.34 2.15 1u81A6 GLU 106 H -0.01 0.34 0.06 -0.55 8.60 8.45 1u81A6 GLU 106 HA -0.06 0.01 0.58 -0.75 4.29 4.07 1u81A6 GLU 106 HB2 0.02 0.01 0.30 -0.04 2.09 2.37 1u81A6 GLU 106 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.97 1u81A6 GLU 106 HG2 0.01 0.29 0.21 -0.04 2.34 2.81 1u81A6 GLU 106 HG3 0.05 -0.08 0.06 -0.04 2.34 2.33 1u81A6 LEU 107 H -0.02 0.25 0.07 -0.55 8.37 8.12 1u81A6 LEU 107 HA -0.10 -0.02 0.26 -0.75 4.35 3.74 1u81A6 LEU 107 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1u81A6 LEU 107 HB3 -0.01 0.07 -0.11 -0.04 1.64 1.54 1u81A6 LEU 107 HG -0.04 0.02 -0.29 -0.04 1.64 1.29 1u81A6 LEU 107 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1u81A6 LEU 107 HD23 0.00 0.01 -0.09 -0.04 0.89 0.76 1u81A6 MET 108 H -0.04 0.21 -0.90 -0.55 8.47 7.20 1u81A6 MET 108 HA -0.04 -0.03 0.29 -0.75 4.52 3.99 1u81A6 MET 108 HB2 -0.05 0.35 0.17 -0.04 2.15 2.58 1u81A6 MET 108 HB3 -0.04 -0.12 0.03 -0.04 2.03 1.86 1u81A6 MET 108 HG2 -0.03 0.67 0.29 -0.04 2.63 3.51 1u81A6 MET 108 HG3 -0.03 -0.13 0.14 -0.04 2.56 2.50 1u81A6 MET 108 HE3 -0.03 -0.03 0.02 -0.04 2.10 2.03 1u81A6 ARG 109 H -0.06 0.63 -0.14 -0.55 8.46 8.33 1u81A6 ARG 109 HA -0.04 0.07 0.69 -0.75 4.34 4.31 1u81A6 ARG 109 HB2 -0.06 0.01 0.13 -0.04 1.90 1.94 1u81A6 ARG 109 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.72 1u81A6 ARG 109 HG2 -0.10 -0.04 0.05 -0.04 1.67 1.54 1u81A6 ARG 109 HG3 -0.07 -0.01 0.02 -0.04 1.67 1.57 1u81A6 ARG 109 HD2 -0.11 -0.05 0.09 -0.04 3.22 3.11 1u81A6 ARG 109 HD3 -0.08 0.20 0.21 -0.04 3.22 3.51 1u81A6 MET 110 H -0.06 0.17 -0.05 -0.55 8.47 7.98 1u81A6 MET 110 HA -0.06 -0.03 0.23 -0.75 4.52 3.91 1u81A6 MET 110 HB2 -0.13 0.03 0.03 -0.04 2.15 2.05 1u81A6 MET 110 HB3 -0.13 0.06 0.11 -0.04 2.03 2.03 1u81A6 MET 110 HG2 -0.13 -0.01 -0.04 -0.04 2.63 2.40 1u81A6 MET 110 HG3 -0.09 -0.04 -0.05 -0.04 2.56 2.34 1u81A6 MET 110 HE3 -0.26 0.01 -0.08 -0.04 2.10 1.73 1u81A6 LEU 111 H -0.04 0.14 -1.53 -0.55 8.37 6.40 1u81A6 LEU 111 HA -0.04 0.08 0.45 -0.75 4.35 4.09 1u81A6 LEU 111 HB2 -0.03 0.00 0.16 -0.04 1.64 1.73 1u81A6 LEU 111 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 1u81A6 LEU 111 HG -0.04 0.16 -0.28 -0.04 1.64 1.44 1u81A6 LEU 111 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1u81A6 LEU 111 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.67 1u81A6 ALA 112 H -0.02 0.15 0.13 -0.55 8.40 8.11 1u81A6 ALA 112 HA -0.01 0.18 0.54 -0.75 4.34 4.29 1u81A6 ALA 112 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 1u81A6 GLU 113 H -0.01 0.18 -0.02 -0.55 8.60 8.21 1u81A6 GLU 113 HA 0.02 -0.14 0.29 -0.75 4.29 3.71 1u81A6 GLU 113 HB2 -0.01 0.14 -0.11 -0.04 2.09 2.07 1u81A6 GLU 113 HB3 0.03 -0.12 -0.11 -0.04 1.99 1.75 1u81A6 GLU 113 HG2 -0.00 0.48 -0.04 -0.04 2.34 2.73 1u81A6 GLU 113 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.06 1u81A6 ASP 114 H 0.03 0.03 0.09 -0.55 8.40 8.01 1u81A6 ASP 114 HA 0.03 0.24 0.48 -0.75 4.63 4.63 1u81A6 ASP 114 HB2 0.04 -0.08 0.09 -0.04 2.71 2.72 1u81A6 ASP 114 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 1u81A6 GLU 115 H 0.07 -0.00 -0.07 -0.55 8.60 8.05 1u81A6 GLU 115 HA 0.09 0.07 0.27 -0.75 4.29 3.96 1u81A6 GLU 115 HB2 0.12 0.02 -0.13 -0.04 2.09 2.05 1u81A6 GLU 115 HB3 0.19 0.10 -0.13 -0.04 1.99 2.11 1u81A6 GLU 115 HG2 0.12 -0.11 0.02 -0.04 2.34 2.33 1u81A6 GLU 115 HG3 0.25 -0.02 -0.04 -0.04 2.34 2.48 1u81A6 LEU 116 H 0.03 0.09 -0.92 -0.55 8.37 7.03 1u81A6 LEU 116 HA 0.03 0.17 0.83 -0.75 4.35 4.63 1u81A6 LEU 116 HB2 -0.03 0.07 0.02 -0.04 1.64 1.67 1u81A6 LEU 116 HB3 -0.01 0.08 0.04 -0.04 1.64 1.71 1u81A6 LEU 116 HG -0.09 -0.16 -0.27 -0.04 1.64 1.08 1u81A6 LEU 116 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.59 1u81A6 LEU 116 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.71 1u81A6 ARG 117 H 0.04 0.23 -0.16 -0.55 8.46 8.01 1u81A6 ARG 117 HA 0.04 0.19 0.57 -0.75 4.34 4.38 1u81A6 ARG 117 HB2 0.04 -0.16 0.24 -0.04 1.90 1.97 1u81A6 ARG 117 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 1u81A6 ARG 117 HG2 0.03 0.30 0.17 -0.04 1.67 2.13 1u81A6 ARG 117 HG3 0.03 -0.11 0.07 -0.04 1.67 1.62 1u81A6 ARG 117 HD2 0.03 0.18 -0.01 -0.04 3.22 3.37 1u81A6 ARG 117 HD3 0.02 -0.14 0.06 -0.04 3.22 3.12 1u81A6 ASP 118 H 0.04 0.06 0.12 -0.55 8.40 8.08 1u81A6 ASP 118 HA 0.06 0.08 0.41 -0.75 4.63 4.43 1u81A6 ASP 118 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 1u81A6 ASP 118 HB3 0.03 -0.02 0.10 -0.04 2.70 2.78 1u81A6 ALA 119 H 0.04 -0.03 -0.15 -0.55 8.40 7.72 1u81A6 ALA 119 HA 0.04 -0.05 0.37 -0.75 4.34 3.95 1u81A6 ALA 119 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 1u81A6 VAL 120 H 0.07 0.00 0.12 -0.55 8.24 7.88 1u81A6 VAL 120 HA 0.17 0.13 0.21 -0.75 4.13 3.89 1u81A6 VAL 120 HB 0.15 -0.11 0.06 -0.04 2.12 2.18 1u81A6 VAL 120 HG13 0.44 -0.01 -0.35 -0.04 0.97 1.00 1u81A6 VAL 120 HG23 0.05 -0.00 0.01 -0.04 0.95 0.97 1u81A6 LEU 121 H 0.20 0.64 0.10 -0.55 8.37 8.76 1u81A6 LEU 121 HA 0.09 0.01 0.41 -0.75 4.35 4.11 1u81A6 LEU 121 HB2 0.12 0.19 0.12 -0.04 1.64 2.03 1u81A6 LEU 121 HB3 0.26 -0.05 0.30 -0.04 1.64 2.11 1u81A6 LEU 121 HG 0.18 -0.12 -0.24 -0.04 1.64 1.42 1u81A6 LEU 121 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.74 1u81A6 LEU 121 HD23 0.09 0.01 -0.05 -0.04 0.89 0.89 1u81A6 LEU 122 H 0.05 0.87 0.40 -0.55 8.37 9.14 1u81A6 LEU 122 HA 0.11 0.06 0.62 -0.75 4.35 4.39 1u81A6 LEU 122 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 1u81A6 LEU 122 HB3 -0.23 -0.07 0.45 -0.04 1.64 1.74 1u81A6 LEU 122 HG -0.91 -0.12 -0.18 -0.04 1.64 0.38 1u81A6 LEU 122 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.04 1u81A6 LEU 122 HD23 -0.29 -0.03 -0.18 -0.04 0.89 0.34 1u81A6 VAL 123 H 0.10 0.81 0.36 -0.55 8.24 8.95 1u81A6 VAL 123 HA 0.11 0.14 0.79 -0.75 4.13 4.41 1u81A6 VAL 123 HB 0.13 0.00 0.34 -0.04 2.12 2.55 1u81A6 VAL 123 HG13 0.08 -0.03 -0.09 -0.04 0.97 0.88 1u81A6 VAL 123 HG23 0.23 0.07 -0.04 -0.04 0.95 1.17 1u81A6 PHE 124 H 0.06 0.52 0.21 -0.55 8.34 8.58 1u81A6 PHE 124 HA -0.03 0.06 0.61 -0.75 4.62 4.51 1u81A6 PHE 124 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 1u81A6 PHE 124 HB3 -0.02 -0.13 0.01 -0.04 3.06 2.88 1u81A6 PHE 124 HD2 -0.01 0.00 -0.15 -0.04 7.28 7.08 1u81A6 PHE 124 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.29 1u81A6 PHE 124 HZ 0.04 0.04 0.03 -0.04 7.32 7.39 1u81A6 ALA 125 H 0.07 0.35 0.21 -0.55 8.40 8.49 1u81A6 ALA 125 HA -0.02 0.24 0.76 -0.75 4.34 4.56 1u81A6 ALA 125 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 1u81A6 ASN 126 H -0.01 0.29 -0.16 -0.55 8.53 8.11 1u81A6 ASN 126 HD21 -0.02 0.21 0.06 -0.04 7.03 7.25 1u81A6 ASN 126 HD22 -0.02 -0.07 0.08 -0.04 7.74 7.69 1u81A6 ASN 126 HA -0.05 0.48 0.68 -0.75 4.76 5.11 1u81A6 ASN 126 HB2 -0.05 -0.03 -0.05 -0.04 2.88 2.70 1u81A6 ASN 126 HB3 -0.02 0.10 0.00 -0.04 2.79 2.83 1u81A6 LYS 127 H -0.03 0.14 0.30 -0.55 8.42 8.27 1u81A6 LYS 127 HA -0.02 -0.01 0.36 -0.75 4.32 3.90 1u81A6 LYS 127 HB2 -0.02 0.15 0.26 -0.04 1.87 2.22 1u81A6 LYS 127 HB3 -0.02 -0.01 0.27 -0.04 1.79 1.99 1u81A6 LYS 127 HG2 -0.02 -0.00 0.06 -0.04 1.46 1.46 1u81A6 LYS 127 HG3 -0.02 -0.05 -0.17 -0.04 1.46 1.18 1u81A6 LYS 127 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.62 1u81A6 LYS 127 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 1u81A6 LYS 127 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1u81A6 LYS 127 HE3 -0.01 0.08 0.02 -0.04 2.99 3.04 1u81A6 GLN 128 H -0.03 0.04 0.03 -0.55 8.47 7.97 1u81A6 GLN 128 HE21 -0.03 -0.00 -0.10 -0.04 6.97 6.79 1u81A6 GLN 128 HE22 -0.03 -0.06 -0.05 -0.04 7.69 7.50 1u81A6 GLN 128 HA -0.02 0.24 0.43 -0.75 4.36 4.25 1u81A6 GLN 128 HB2 -0.03 0.22 0.09 -0.04 2.15 2.38 1u81A6 GLN 128 HB3 -0.03 -0.14 0.12 -0.04 2.02 1.92 1u81A6 GLN 128 HG2 -0.03 0.10 -0.02 -0.04 2.40 2.41 1u81A6 GLN 128 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.29 1u81A6 ASP 129 H -0.02 -0.01 0.04 -0.55 8.40 7.85 1u81A6 ASP 129 HA -0.02 0.12 0.22 -0.75 4.63 4.19 1u81A6 ASP 129 HB2 -0.02 0.06 0.09 -0.04 2.71 2.81 1u81A6 ASP 129 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 1u81A6 LEU 130 H -0.02 -0.02 -1.68 -0.55 8.37 6.11 1u81A6 LEU 130 HA -0.01 0.08 0.42 -0.75 4.35 4.09 1u81A6 LEU 130 HB2 -0.02 0.23 0.04 -0.04 1.64 1.85 1u81A6 LEU 130 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 1u81A6 LEU 130 HG -0.02 -0.20 -0.17 -0.04 1.64 1.21 1u81A6 LEU 130 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1u81A6 LEU 130 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1u81A6 PRO 131 HA -0.01 0.11 0.30 -0.51 4.44 4.33 1u81A6 PRO 131 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.23 1u81A6 PRO 131 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1u81A6 PRO 131 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 1u81A6 PRO 131 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1u81A6 PRO 131 HD2 -0.01 0.00 0.19 -0.04 3.68 3.83 1u81A6 PRO 131 HD3 -0.01 0.24 0.32 -0.04 3.65 4.16 1u81A6 ASN 132 H -0.01 -0.06 -0.30 -0.55 8.53 7.61 1u81A6 ASN 132 HD21 -0.01 0.02 -0.17 -0.04 7.03 6.83 1u81A6 ASN 132 HD22 -0.01 -0.07 -0.08 -0.04 7.74 7.54 1u81A6 ASN 132 HA -0.01 0.06 0.54 -0.75 4.76 4.59 1u81A6 ASN 132 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 1u81A6 ASN 132 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.71 1u81A6 ALA 133 H -0.01 -0.11 -0.08 -0.55 8.40 7.66 1u81A6 ALA 133 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1u81A6 ALA 133 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1u81A6 MET 134 H -0.01 0.14 0.18 -0.55 8.47 8.23 1u81A6 MET 134 HA -0.01 -0.01 0.42 -0.75 4.52 4.17 1u81A6 MET 134 HB2 -0.01 0.05 -0.15 -0.04 2.15 1.99 1u81A6 MET 134 HB3 -0.01 -0.17 -0.05 -0.04 2.03 1.77 1u81A6 MET 134 HG2 -0.01 -0.05 0.10 -0.04 2.63 2.63 1u81A6 MET 134 HG3 -0.01 0.03 0.15 -0.04 2.56 2.69 1u81A6 MET 134 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 1u81A6 ASN 135 H -0.01 -0.01 0.12 -0.55 8.53 8.08 1u81A6 ASN 135 HD21 -0.00 0.13 0.08 -0.04 7.03 7.20 1u81A6 ASN 135 HD22 0.00 -0.05 0.04 -0.04 7.74 7.70 1u81A6 ASN 135 HA -0.01 0.24 0.36 -0.75 4.76 4.59 1u81A6 ASN 135 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 1u81A6 ASN 135 HB3 -0.01 0.11 0.16 -0.04 2.79 3.01 1u81A6 ALA 136 H -0.01 0.15 0.10 -0.55 8.40 8.09 1u81A6 ALA 136 HA -0.02 0.15 0.29 -0.75 4.34 4.01 1u81A6 ALA 136 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1u81A6 ALA 137 H -0.01 0.05 -0.18 -0.55 8.40 7.71 1u81A6 ALA 137 HA -0.03 0.16 0.50 -0.75 4.34 4.22 1u81A6 ALA 137 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1u81A6 GLU 138 H -0.00 0.09 -0.09 -0.55 8.60 8.05 1u81A6 GLU 138 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 1u81A6 GLU 138 HB2 0.00 -0.01 0.18 -0.04 2.09 2.22 1u81A6 GLU 138 HB3 0.01 0.01 0.12 -0.04 1.99 2.08 1u81A6 GLU 138 HG2 -0.00 -0.07 -0.03 -0.04 2.34 2.20 1u81A6 GLU 138 HG3 -0.01 0.12 -0.21 -0.04 2.34 2.21 1u81A6 ILE 139 H -0.02 0.12 -1.53 -0.55 8.25 6.27 1u81A6 ILE 139 HA -0.02 0.09 0.36 -0.75 4.18 3.86 1u81A6 ILE 139 HB -0.04 0.13 0.11 -0.04 1.89 2.05 1u81A6 ILE 139 HG12 -0.02 0.49 -0.14 -0.04 1.49 1.78 1u81A6 ILE 139 HG13 -0.03 -0.14 -0.07 -0.04 1.21 0.93 1u81A6 ILE 139 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.64 1u81A6 ILE 139 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1u81A6 THR 140 H -0.06 0.36 0.04 -0.55 8.28 8.07 1u81A6 THR 140 HA -0.04 0.11 0.32 -0.75 4.39 4.02 1u81A6 THR 140 HB -0.28 0.00 0.06 -0.04 4.32 4.05 1u81A6 THR 140 HG23 -0.10 -0.02 -0.17 -0.04 1.22 0.89 1u81A6 ASP 141 H -0.00 0.19 -0.22 -0.55 8.40 7.81 1u81A6 ASP 141 HA 0.09 0.02 0.32 -0.75 4.63 4.31 1u81A6 ASP 141 HB2 0.09 0.04 0.05 -0.04 2.71 2.85 1u81A6 ASP 141 HB3 0.03 -0.02 0.15 -0.04 2.70 2.81 1u81A6 LYS 142 H 0.01 0.21 0.02 -0.55 8.42 8.11 1u81A6 LYS 142 HA 0.00 -0.01 0.27 -0.75 4.32 3.83 1u81A6 LYS 142 HB2 -0.00 0.16 0.03 -0.04 1.87 2.01 1u81A6 LYS 142 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.84 1u81A6 LYS 142 HG2 0.00 0.01 0.17 -0.04 1.46 1.59 1u81A6 LYS 142 HG3 -0.00 0.01 0.10 -0.04 1.46 1.52 1u81A6 LYS 142 HD2 0.00 0.02 0.07 -0.04 1.69 1.74 1u81A6 LYS 142 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1u81A6 LYS 142 HE2 0.00 0.02 0.06 -0.04 2.99 3.03 1u81A6 LYS 142 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1u81A6 LEU 143 H -0.00 0.00 -1.59 -0.55 8.37 6.23 1u81A6 LEU 143 HA 0.00 0.10 0.80 -0.75 4.35 4.50 1u81A6 LEU 143 HB2 -0.01 0.19 0.12 -0.04 1.64 1.90 1u81A6 LEU 143 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.52 1u81A6 LEU 143 HG -0.01 0.17 -0.07 -0.04 1.64 1.68 1u81A6 LEU 143 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1u81A6 LEU 143 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 1u81A6 GLY 144 H -0.01 0.80 0.40 -0.55 8.43 9.07 1u81A6 GLY 144 HA2 -0.03 -0.06 0.39 -0.51 4.01 3.79 1u81A6 GLY 144 HA3 -0.05 0.17 0.55 -0.51 4.01 4.18 1u81A6 LEU 145 H -0.07 0.24 -0.24 -0.55 8.37 7.75 1u81A6 LEU 145 HA -0.50 0.24 0.51 -0.75 4.35 3.84 1u81A6 LEU 145 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1u81A6 LEU 145 HB3 -0.38 0.02 0.10 -0.04 1.64 1.34 1u81A6 LEU 145 HG -0.06 0.07 -0.18 -0.04 1.64 1.43 1u81A6 LEU 145 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1u81A6 LEU 145 HD23 -0.18 0.02 -0.08 -0.04 0.89 0.60 1u81A6 HIS 146 H 0.00 0.01 -0.48 -0.55 8.41 7.39 1u81A6 HIS 146 HA -0.00 0.15 0.57 -0.75 4.63 4.60 1u81A6 HIS 146 HB2 -0.03 -0.06 -0.21 -0.04 3.26 2.93 1u81A6 HIS 146 HB3 -0.04 -0.02 -0.06 -0.04 3.20 3.04 1u81A6 HIS 146 HD2 0.03 0.08 0.08 -0.04 6.97 7.12 1u81A6 HIS 146 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1u81A6 SER 147 H -0.05 -0.01 -0.09 -0.55 8.46 7.77 1u81A6 SER 147 HA -0.06 0.22 0.80 -0.75 4.49 4.70 1u81A6 SER 147 HB2 -0.07 0.02 -0.03 -0.04 3.95 3.83 1u81A6 SER 147 HB3 -0.12 -0.02 -0.07 -0.04 3.93 3.69 1u81A6 LEU 148 H -0.15 0.14 0.09 -0.55 8.37 7.90 1u81A6 LEU 148 HA -0.09 -0.05 0.45 -0.75 4.35 3.90 1u81A6 LEU 148 HB2 -0.32 0.06 0.23 -0.04 1.64 1.58 1u81A6 LEU 148 HB3 -0.21 0.05 0.04 -0.04 1.64 1.48 1u81A6 LEU 148 HG -0.11 -0.05 0.20 -0.04 1.64 1.65 1u81A6 LEU 148 HD13 -0.10 -0.01 -0.00 -0.04 0.93 0.77 1u81A6 LEU 148 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.81 1u81A6 ARG 149 H -0.03 0.06 0.24 -0.55 8.46 8.18 1u81A6 ARG 149 HA -0.02 0.27 0.80 -0.75 4.34 4.63 1u81A6 ARG 149 HB2 -0.12 -0.02 0.08 -0.04 1.90 1.81 1u81A6 ARG 149 HB3 -0.11 -0.20 0.17 -0.04 1.80 1.62 1u81A6 ARG 149 HG2 -0.02 0.29 -0.27 -0.04 1.67 1.63 1u81A6 ARG 149 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.53 1u81A6 ARG 149 HD2 0.20 -0.08 -0.02 -0.04 3.22 3.27 1u81A6 ARG 149 HD3 0.22 0.15 -0.07 -0.04 3.22 3.48 1u81A6 HIS 150 H -0.04 0.13 0.05 -0.55 8.41 8.00 1u81A6 HIS 150 HA 0.09 -0.02 0.37 -0.75 4.63 4.31 1u81A6 HIS 150 HB2 0.02 0.25 0.19 -0.04 3.26 3.69 1u81A6 HIS 150 HB3 0.04 0.00 0.02 -0.04 3.20 3.22 1u81A6 HIS 150 HD2 0.01 0.02 -0.16 -0.04 6.97 6.79 1u81A6 HIS 150 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 1u81A6 ARG 151 H 0.13 0.58 -0.30 -0.55 8.46 8.32 1u81A6 ARG 151 HA 0.13 0.06 0.48 -0.75 4.34 4.27 1u81A6 ARG 151 HB2 0.05 0.01 0.09 -0.04 1.90 2.01 1u81A6 ARG 151 HB3 0.02 -0.06 -0.00 -0.04 1.80 1.72 1u81A6 ARG 151 HG2 0.15 0.14 -0.32 -0.04 1.67 1.60 1u81A6 ARG 151 HG3 0.08 0.14 0.06 -0.04 1.67 1.92 1u81A6 ARG 151 HD2 -0.01 -0.12 -0.04 -0.04 3.22 3.01 1u81A6 ARG 151 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 1u81A6 ASN 152 H 0.17 0.22 0.20 -0.55 8.53 8.57 1u81A6 ASN 152 HD21 0.07 0.23 0.08 -0.04 7.03 7.37 1u81A6 ASN 152 HD22 0.04 -0.15 -0.01 -0.04 7.74 7.58 1u81A6 ASN 152 HA 0.28 -0.06 0.44 -0.75 4.76 4.66 1u81A6 ASN 152 HB2 0.13 -0.04 0.18 -0.04 2.88 3.12 1u81A6 ASN 152 HB3 0.15 0.22 -0.04 -0.04 2.79 3.07 1u81A6 TRP 153 H 0.24 0.17 0.25 -0.55 7.97 8.08 1u81A6 TRP 153 HE1 0.04 -0.10 -0.04 -0.04 10.20 10.06 1u81A6 TRP 153 HA 0.12 0.08 0.71 -0.75 4.62 4.77 1u81A6 TRP 153 HB2 0.05 -0.10 0.15 -0.04 3.23 3.29 1u81A6 TRP 153 HB3 0.06 0.15 -0.26 -0.04 3.23 3.14 1u81A6 TRP 153 HD1 0.07 0.41 0.04 -0.04 7.22 7.70 1u81A6 TRP 153 HE3 -0.02 -0.04 -0.11 -0.04 7.59 7.37 1u81A6 TRP 153 HZ2 0.02 -0.04 -0.05 -0.04 7.44 7.32 1u81A6 TRP 153 HZ3 -0.07 -0.10 -0.03 -0.04 7.13 6.89 1u81A6 TRP 153 HH2 -0.02 -0.04 0.03 -0.04 7.19 7.12 1u81A6 TYR 154 H 0.35 0.42 0.25 -0.55 8.29 8.76 1u81A6 TYR 154 HA -0.81 0.05 0.50 -0.75 4.56 3.54 1u81A6 TYR 154 HB2 -0.58 0.21 -0.17 -0.04 3.06 2.48 1u81A6 TYR 154 HB3 -0.14 -0.04 -0.15 -0.04 2.98 2.61 1u81A6 TYR 154 HD2 -0.88 0.03 -0.03 -0.04 7.15 6.22 1u81A6 TYR 154 HE2 -0.56 -0.05 -0.20 -0.04 6.85 6.01 1u81A6 ILE 155 H -0.99 0.25 0.12 -0.55 8.25 7.08 1u81A6 ILE 155 HA -0.19 0.20 0.85 -0.75 4.18 4.28 1u81A6 ILE 155 HB 0.18 0.07 -0.10 -0.04 1.89 2.01 1u81A6 ILE 155 HG12 -0.05 -0.08 -0.20 -0.04 1.49 1.12 1u81A6 ILE 155 HG13 0.01 0.22 0.17 -0.04 1.21 1.58 1u81A6 ILE 155 HG23 0.10 -0.01 0.02 -0.04 0.93 1.00 1u81A6 ILE 155 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 1u81A6 GLN 156 H -0.20 0.27 0.18 -0.55 8.47 8.17 1u81A6 GLN 156 HE21 -0.00 -0.04 0.05 -0.04 6.97 6.93 1u81A6 GLN 156 HE22 -0.03 0.04 0.06 -0.04 7.69 7.72 1u81A6 GLN 156 HA -0.22 0.20 0.70 -0.75 4.36 4.28 1u81A6 GLN 156 HB2 -0.39 0.09 -0.06 -0.04 2.15 1.75 1u81A6 GLN 156 HB3 -0.15 -0.01 -0.04 -0.04 2.02 1.78 1u81A6 GLN 156 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 1u81A6 GLN 156 HG3 -0.06 0.15 -0.07 -0.04 2.39 2.36 1u81A6 ALA 157 H -0.09 0.16 0.13 -0.55 8.40 8.05 1u81A6 ALA 157 HA -0.05 0.11 0.42 -0.75 4.34 4.06 1u81A6 ALA 157 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1u81A6 THR 158 H -0.06 0.34 0.17 -0.55 8.28 8.19 1u81A6 THR 158 HA -0.12 0.09 0.92 -0.75 4.39 4.53 1u81A6 THR 158 HB -0.26 -0.02 -0.18 -0.04 4.32 3.81 1u81A6 THR 158 HG23 -0.28 0.04 -0.28 -0.04 1.22 0.65 1u81A6 CYS 159 H -0.09 0.55 -0.22 -0.55 8.50 8.19 1u81A6 CYS 159 HA -0.05 0.04 0.89 -0.75 4.58 4.70 1u81A6 CYS 159 HB2 -0.04 0.08 -0.10 -0.04 2.97 2.87 1u81A6 CYS 159 HB3 -0.04 -0.04 0.15 -0.04 2.97 3.00 1u81A6 ALA 160 H -0.05 0.14 0.02 -0.55 8.40 7.95 1u81A6 ALA 160 HA -0.05 0.18 0.40 -0.75 4.34 4.12 1u81A6 ALA 160 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1u81A6 THR 161 H -0.01 -0.02 -0.09 -0.55 8.28 7.61 1u81A6 THR 161 HA 0.02 0.11 0.34 -0.75 4.39 4.11 1u81A6 THR 161 HB 0.00 0.12 -0.04 -0.04 4.32 4.35 1u81A6 THR 161 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 1u81A6 SER 162 H -0.01 -0.09 -0.26 -0.55 8.46 7.56 1u81A6 SER 162 HA 0.01 0.16 0.46 -0.75 4.49 4.36 1u81A6 SER 162 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 1u81A6 SER 162 HB3 -0.01 0.01 0.07 -0.04 3.93 3.97 1u81A6 GLY 163 H -0.02 0.35 0.06 -0.55 8.43 8.28 1u81A6 GLY 163 HA2 -0.01 0.06 0.35 -0.51 4.01 3.90 1u81A6 GLY 163 HA3 0.00 0.21 0.77 -0.51 4.01 4.49 1u81A6 ASP 164 H -0.02 0.02 0.10 -0.55 8.40 7.94 1u81A6 ASP 164 HA -0.01 0.08 0.43 -0.75 4.63 4.38 1u81A6 ASP 164 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 1u81A6 ASP 164 HB3 -0.03 -0.06 0.10 -0.04 2.70 2.66 1u81A6 GLY 165 H -0.01 0.19 0.16 -0.55 8.43 8.22 1u81A6 GLY 165 HA2 -0.04 0.15 0.38 -0.51 4.01 3.99 1u81A6 GLY 165 HA3 -0.13 -0.04 0.64 -0.51 4.01 3.97 1u81A6 LEU 166 H -0.14 0.64 -0.78 -0.55 8.37 7.54 1u81A6 LEU 166 HA -0.71 0.03 0.31 -0.75 4.35 3.23 1u81A6 LEU 166 HB2 -0.03 0.21 0.09 -0.04 1.64 1.87 1u81A6 LEU 166 HB3 -0.07 0.00 0.01 -0.04 1.64 1.54 1u81A6 LEU 166 HG -0.19 0.11 -0.11 -0.04 1.64 1.41 1u81A6 LEU 166 HD13 -0.03 0.01 0.04 -0.04 0.93 0.92 1u81A6 LEU 166 HD23 -0.51 -0.04 -0.06 -0.04 0.89 0.24 1u81A6 TYR 167 H 0.13 0.15 -0.20 -0.55 8.29 7.82 1u81A6 TYR 167 HA 0.08 0.13 0.32 -0.75 4.56 4.33 1u81A6 TYR 167 HB2 0.02 0.09 0.06 -0.04 3.06 3.19 1u81A6 TYR 167 HB3 0.03 -0.13 0.07 -0.04 2.98 2.91 1u81A6 TYR 167 HD2 0.05 -0.00 -0.13 -0.04 7.15 7.03 1u81A6 TYR 167 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 1u81A6 GLU 168 H 0.27 0.04 -0.17 -0.55 8.60 8.19 1u81A6 GLU 168 HA 0.25 0.07 0.27 -0.75 4.29 4.12 1u81A6 GLU 168 HB2 0.17 0.05 0.02 -0.04 2.09 2.29 1u81A6 GLU 168 HB3 0.26 0.06 -0.02 -0.04 1.99 2.25 1u81A6 GLU 168 HG2 0.12 0.05 0.03 -0.04 2.34 2.50 1u81A6 GLU 168 HG3 0.22 0.05 0.03 -0.04 2.34 2.60 1u81A6 GLY 169 H 0.27 0.29 -0.47 -0.55 8.43 7.97 1u81A6 GLY 169 HA2 0.64 0.03 0.27 -0.51 4.01 4.44 1u81A6 GLY 169 HA3 0.80 0.06 0.22 -0.51 4.01 4.57 1u81A6 LEU 170 H 0.34 0.56 0.01 -0.55 8.37 8.73 1u81A6 LEU 170 HA 0.13 0.01 0.33 -0.75 4.35 4.07 1u81A6 LEU 170 HB2 0.06 0.05 0.13 -0.04 1.64 1.85 1u81A6 LEU 170 HB3 0.12 -0.01 0.00 -0.04 1.64 1.71 1u81A6 LEU 170 HG 0.41 0.12 0.11 -0.04 1.64 2.24 1u81A6 LEU 170 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.01 1u81A6 LEU 170 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.99 1u81A6 ASP 171 H -0.05 0.56 -0.15 -0.55 8.40 8.21 1u81A6 ASP 171 HA -0.08 0.02 0.38 -0.75 4.63 4.20 1u81A6 ASP 171 HB2 -0.42 -0.01 0.04 -0.04 2.71 2.28 1u81A6 ASP 171 HB3 -0.10 0.05 0.06 -0.04 2.70 2.66 1u81A6 TRP 172 H 0.17 0.52 -0.13 -0.55 7.97 7.98 1u81A6 TRP 172 HE1 -0.14 -0.01 0.00 -0.04 10.20 10.01 1u81A6 TRP 172 HA -0.19 -0.03 0.30 -0.75 4.62 3.95 1u81A6 TRP 172 HB2 -0.37 0.26 0.20 -0.04 3.23 3.27 1u81A6 TRP 172 HB3 -0.65 0.03 0.10 -0.04 3.23 2.66 1u81A6 TRP 172 HD1 -0.20 -0.03 0.02 -0.04 7.22 6.97 1u81A6 TRP 172 HE3 -0.48 0.02 -0.24 -0.04 7.59 6.84 1u81A6 TRP 172 HZ2 -0.13 -0.01 0.01 -0.04 7.44 7.26 1u81A6 TRP 172 HZ3 -0.14 0.06 -0.09 -0.04 7.13 6.92 1u81A6 TRP 172 HH2 -0.16 0.04 0.05 -0.04 7.19 7.08 1u81A6 LEU 173 H 0.16 0.55 -0.16 -0.55 8.37 8.37 1u81A6 LEU 173 HA 0.06 0.01 0.33 -0.75 4.35 4.00 1u81A6 LEU 173 HB2 0.11 0.03 0.08 -0.04 1.64 1.82 1u81A6 LEU 173 HB3 0.07 0.08 0.16 -0.04 1.64 1.91 1u81A6 LEU 173 HG 0.04 -0.02 -0.22 -0.04 1.64 1.40 1u81A6 LEU 173 HD13 0.07 0.02 0.06 -0.04 0.93 1.04 1u81A6 LEU 173 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 1u81A6 SER 174 H 0.01 0.55 -0.05 -0.55 8.46 8.43 1u81A6 SER 174 HA -0.02 -0.03 0.33 -0.75 4.49 4.02 1u81A6 SER 174 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 1u81A6 SER 174 HB3 -0.04 0.10 0.19 -0.04 3.93 4.13 1u81A6 ASN 175 H -0.12 0.65 -0.16 -0.55 8.53 8.36 1u81A6 ASN 175 HD21 -0.14 -0.02 -0.19 -0.04 7.03 6.64 1u81A6 ASN 175 HD22 -0.06 -0.10 -0.09 -0.04 7.74 7.45 1u81A6 ASN 175 HA -0.12 -0.03 0.37 -0.75 4.76 4.22 1u81A6 ASN 175 HB2 -0.32 0.16 0.15 -0.04 2.88 2.82 1u81A6 ASN 175 HB3 -0.23 -0.07 0.00 -0.04 2.79 2.45 1u81A6 GLN 176 H -0.35 0.71 -0.01 -0.55 8.47 8.27 1u81A6 GLN 176 HE21 -2.86 0.01 0.01 -0.04 6.97 4.09 1u81A6 GLN 176 HE22 -1.09 -0.04 -0.00 -0.04 7.69 6.52 1u81A6 GLN 176 HA -0.36 -0.05 0.34 -0.75 4.36 3.53 1u81A6 GLN 176 HB2 -0.23 0.11 0.22 -0.04 2.15 2.21 1u81A6 GLN 176 HB3 -0.28 -0.04 0.03 -0.04 2.02 1.69 1u81A6 GLN 176 HG2 -1.12 0.44 0.07 -0.04 2.40 1.75 1u81A6 GLN 176 HG3 -1.10 -0.04 -0.05 -0.04 2.39 1.15 1u81A6 LEU 177 H -0.11 0.67 -0.08 -0.55 8.37 8.30 1u81A6 LEU 177 HA -0.05 0.00 0.32 -0.75 4.35 3.87 1u81A6 LEU 177 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 1u81A6 LEU 177 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1u81A6 LEU 177 HG -0.02 0.14 0.00 -0.04 1.64 1.72 1u81A6 LEU 177 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1u81A6 LEU 177 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1u81A6 ARG 178 H -0.07 0.52 -0.07 -0.55 8.46 8.29 1u81A6 ARG 178 HA -0.04 -0.00 0.38 -0.75 4.34 3.92 1u81A6 ARG 178 HB2 -0.05 0.04 0.12 -0.04 1.90 1.97 1u81A6 ARG 178 HB3 -0.07 0.06 0.08 -0.04 1.80 1.84 1u81A6 ARG 178 HG2 -0.04 -0.06 0.07 -0.04 1.67 1.61 1u81A6 ARG 178 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.61 1u81A6 ARG 178 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.08 1u81A6 ARG 178 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.10 1u81A6 ASN 179 H -0.11 0.72 -0.13 -0.55 8.53 8.46 1u81A6 ASN 179 HD21 -0.19 -0.02 -0.12 -0.04 7.03 6.66 1u81A6 ASN 179 HD22 -0.12 -0.07 -0.02 -0.04 7.74 7.50 1u81A6 ASN 179 HA -0.07 0.02 0.50 -0.75 4.76 4.45 1u81A6 ASN 179 HB2 -0.16 0.12 0.05 -0.04 2.88 2.85 1u81A6 ASN 179 HB3 -0.11 -0.07 -0.04 -0.04 2.79 2.52 1u81A6 GLN 180 H -0.10 0.90 0.08 -0.55 8.47 8.80 1u81A6 GLN 180 HE21 -0.04 0.02 -0.11 -0.04 6.97 6.80 1u81A6 GLN 180 HE22 -0.01 0.08 -0.12 -0.04 7.69 7.60 1u81A6 GLN 180 HA -0.07 -0.01 0.31 -0.75 4.36 3.83 1u81A6 GLN 180 HB2 -0.06 0.10 0.11 -0.04 2.15 2.26 1u81A6 GLN 180 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.85 1u81A6 GLN 180 HG2 -0.10 -0.08 0.06 -0.04 2.40 2.24 1u81A6 GLN 180 HG3 -0.16 0.12 0.17 -0.04 2.39 2.49 1u81A6 LYS 181 H -0.04 0.40 -0.45 -0.55 8.42 7.77 1u81A6 LYS 181 HA -0.02 0.10 0.52 -0.75 4.32 4.18 1u81A6 LYS 181 HB2 -0.02 0.10 0.06 -0.04 1.87 1.97 1u81A6 LYS 181 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1u81A6 LYS 181 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 1u81A6 LYS 181 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1u81A6 LYS 181 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 1u81A6 LYS 181 HD3 -0.01 0.04 -0.08 -0.04 1.68 1.59 1u81A6 LYS 181 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1u81A6 LYS 181 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89