============================================================================= 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 57.323 11.164 4.553 -99.200 -91.000 PHE 34 1.000 60.090 11.668 27.198 -99.200 -91.000 TYR 41 0.840 71.457 0.350 11.700 -99.200 -91.000 PHE 46 1.000 69.732 12.460 13.229 -99.200 -91.000 TRP 49 1.040 64.626 13.679 23.585 -99.200 -91.000 TRP6 49 1.020 65.859 12.717 25.360 -99.200 -91.000 TRP 61 1.040 64.664 13.352 29.968 -99.200 -91.000 TRP6 61 1.020 63.824 15.221 28.789 -99.200 -91.000 HIS 63 0.900 72.023 7.673 33.298 -99.200 -91.000 TYR 64 0.840 69.019 8.353 25.708 -99.200 -91.000 PHE 65 1.000 70.341 15.708 28.039 -99.200 -91.000 PHE 73 1.000 65.110 23.841 21.163 -99.200 -91.000 PHE 107 1.000 67.638 22.006 10.943 -99.200 -91.000 HIS 129 0.900 68.807 41.102 17.342 -99.200 -91.000 HIS 133 0.900 80.457 34.929 25.579 -99.200 -91.000 TRP 136 1.040 74.220 30.982 18.405 -99.200 -91.000 TRP6 136 1.020 72.535 32.138 17.216 -99.200 -91.000 TYR 137 0.840 74.033 27.292 10.866 -99.200 -91.000 TYR 150 0.840 73.742 20.780 1.363 -99.200 -91.000 TRP 155 1.040 77.902 26.283 9.969 -99.200 -91.000 TRP6 155 1.020 77.989 26.708 12.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u81A2 MET 18 HA -0.01 -0.08 0.19 -0.75 4.52 3.87 1u81A2 MET 18 HB2 -0.00 -0.08 0.04 -0.04 2.15 2.07 1u81A2 MET 18 HB3 -0.02 -0.04 0.06 -0.04 2.03 1.99 1u81A2 MET 18 HG2 -0.05 0.38 0.13 -0.04 2.63 3.04 1u81A2 MET 18 HG3 -0.03 -0.10 -0.14 -0.04 2.56 2.25 1u81A2 MET 18 HE3 0.02 -0.02 -0.11 -0.04 2.10 1.95 1u81A2 ARG 19 H 0.03 0.08 0.16 -0.55 8.46 8.17 1u81A2 ARG 19 HA 0.03 0.41 0.88 -0.75 4.34 4.91 1u81A2 ARG 19 HB2 0.06 0.13 0.06 -0.04 1.90 2.11 1u81A2 ARG 19 HB3 0.08 -0.13 0.23 -0.04 1.80 1.94 1u81A2 ARG 19 HG2 0.13 -0.12 -0.12 -0.04 1.67 1.51 1u81A2 ARG 19 HG3 0.08 -0.07 0.14 -0.04 1.67 1.78 1u81A2 ARG 19 HD2 0.17 0.20 -0.12 -0.04 3.22 3.42 1u81A2 ARG 19 HD3 0.23 -0.09 -0.13 -0.04 3.22 3.18 1u81A2 ILE 20 H 0.10 0.39 0.18 -0.55 8.25 8.37 1u81A2 ILE 20 HA 0.13 -0.11 0.50 -0.75 4.18 3.95 1u81A2 ILE 20 HB 0.62 -0.01 -0.06 -0.04 1.89 2.40 1u81A2 ILE 20 HG12 0.36 -0.03 -0.11 -0.04 1.49 1.68 1u81A2 ILE 20 HG13 0.15 0.20 0.05 -0.04 1.21 1.58 1u81A2 ILE 20 HG23 0.11 -0.05 -0.20 -0.04 0.93 0.74 1u81A2 ILE 20 HD13 0.01 -0.03 -0.48 -0.04 0.88 0.34 1u81A2 LEU 21 H 0.11 0.31 -0.40 -0.55 8.37 7.84 1u81A2 LEU 21 HA 0.11 0.16 0.66 -0.75 4.35 4.53 1u81A2 LEU 21 HB2 0.11 -0.02 0.16 -0.04 1.64 1.84 1u81A2 LEU 21 HB3 0.27 0.01 -0.03 -0.04 1.64 1.86 1u81A2 LEU 21 HG 0.17 0.05 -0.04 -0.04 1.64 1.78 1u81A2 LEU 21 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.77 1u81A2 LEU 21 HD23 0.57 -0.00 -0.12 -0.04 0.89 1.30 1u81A2 MET 22 H 0.02 0.68 0.21 -0.55 8.47 8.83 1u81A2 MET 22 HA 0.04 0.28 0.84 -0.75 4.52 4.92 1u81A2 MET 22 HB2 -0.06 -0.02 -0.08 -0.04 2.15 1.95 1u81A2 MET 22 HB3 -0.01 -0.03 0.13 -0.04 2.03 2.08 1u81A2 MET 22 HG2 0.02 -0.09 0.03 -0.04 2.63 2.55 1u81A2 MET 22 HG3 -0.11 0.04 0.04 -0.04 2.56 2.49 1u81A2 MET 22 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.02 1u81A2 VAL 23 H 0.20 0.43 -0.10 -0.55 8.24 8.22 1u81A2 VAL 23 HA 0.32 0.19 0.74 -0.75 4.13 4.63 1u81A2 VAL 23 HB -0.00 -0.06 -0.09 -0.04 2.12 1.94 1u81A2 VAL 23 HG13 0.24 -0.00 -0.21 -0.04 0.97 0.95 1u81A2 VAL 23 HG23 -0.13 0.02 -0.11 -0.04 0.95 0.68 1u81A2 GLY 24 H 0.22 0.34 0.27 -0.55 8.43 8.72 1u81A2 GLY 24 HA2 0.49 0.05 0.36 -0.51 4.01 4.39 1u81A2 GLY 24 HA3 0.21 0.07 0.58 -0.51 4.01 4.36 1u81A2 LEU 25 H 0.14 0.15 0.19 -0.55 8.37 8.30 1u81A2 LEU 25 HA 0.12 0.04 0.45 -0.75 4.35 4.21 1u81A2 LEU 25 HB2 0.06 0.04 0.11 -0.04 1.64 1.80 1u81A2 LEU 25 HB3 0.07 -0.09 0.25 -0.04 1.64 1.82 1u81A2 LEU 25 HG 0.08 0.02 0.12 -0.04 1.64 1.82 1u81A2 LEU 25 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1u81A2 LEU 25 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.91 1u81A2 ASP 26 H 0.07 0.13 0.19 -0.55 8.40 8.24 1u81A2 ASP 26 HA 0.08 0.10 0.72 -0.75 4.63 4.78 1u81A2 ASP 26 HB2 0.05 0.06 0.06 -0.04 2.71 2.84 1u81A2 ASP 26 HB3 0.07 0.06 0.15 -0.04 2.70 2.94 1u81A2 ALA 27 H 0.05 0.18 0.21 -0.55 8.40 8.30 1u81A2 ALA 27 HA 0.03 -0.04 0.32 -0.75 4.34 3.89 1u81A2 ALA 27 HB3 0.02 0.07 0.02 -0.04 1.41 1.48 1u81A2 ALA 28 H 0.05 0.16 -0.24 -0.55 8.40 7.82 1u81A2 ALA 28 HA 0.02 0.15 0.36 -0.75 4.34 4.12 1u81A2 ALA 28 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 1u81A2 GLY 29 H 0.05 -0.18 0.04 -0.55 8.43 7.79 1u81A2 GLY 29 HA2 0.03 0.08 0.26 -0.51 4.01 3.87 1u81A2 GLY 29 HA3 0.04 0.18 0.40 -0.51 4.01 4.11 1u81A2 LYS 30 H 0.06 -0.12 0.14 -0.55 8.42 7.94 1u81A2 LYS 30 HA 0.06 0.15 0.37 -0.75 4.32 4.15 1u81A2 LYS 30 HB2 0.06 -0.11 0.21 -0.04 1.87 2.00 1u81A2 LYS 30 HB3 0.05 0.13 0.06 -0.04 1.79 1.98 1u81A2 LYS 30 HG2 0.08 0.09 -0.02 -0.04 1.46 1.57 1u81A2 LYS 30 HG3 0.08 -0.18 0.07 -0.04 1.46 1.39 1u81A2 LYS 30 HD2 0.12 0.11 0.10 -0.04 1.69 1.98 1u81A2 LYS 30 HD3 0.16 0.05 -0.18 -0.04 1.68 1.67 1u81A2 LYS 30 HE2 0.10 -0.19 0.07 -0.04 2.99 2.93 1u81A2 LYS 30 HE3 0.09 -0.16 0.11 -0.04 2.99 2.99 1u81A2 THR 31 H 0.05 0.08 0.03 -0.55 8.28 7.89 1u81A2 THR 31 HA 0.06 0.11 0.28 -0.75 4.39 4.09 1u81A2 THR 31 HB 0.03 -0.02 0.00 -0.04 4.32 4.29 1u81A2 THR 31 HG23 0.04 0.04 -0.02 -0.04 1.22 1.24 1u81A2 THR 32 H 0.05 -0.04 -0.76 -0.55 8.28 6.98 1u81A2 THR 32 HA 0.08 0.11 0.36 -0.75 4.39 4.18 1u81A2 THR 32 HB 0.04 0.14 0.09 -0.04 4.32 4.54 1u81A2 THR 32 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 1u81A2 ILE 33 H 0.07 0.44 0.07 -0.55 8.25 8.27 1u81A2 ILE 33 HA 0.07 0.06 0.38 -0.75 4.18 3.93 1u81A2 ILE 33 HB 0.06 0.09 0.15 -0.04 1.89 2.14 1u81A2 ILE 33 HG12 0.04 -0.06 0.06 -0.04 1.49 1.49 1u81A2 ILE 33 HG13 0.07 0.24 0.16 -0.04 1.21 1.65 1u81A2 ILE 33 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.93 1u81A2 ILE 33 HD13 0.25 -0.03 -0.06 -0.04 0.88 1.01 1u81A2 LEU 34 H 0.08 0.41 -0.39 -0.55 8.37 7.93 1u81A2 LEU 34 HA 0.11 -0.00 0.39 -0.75 4.35 4.09 1u81A2 LEU 34 HB2 0.10 0.14 0.11 -0.04 1.64 1.94 1u81A2 LEU 34 HB3 0.10 -0.02 -0.00 -0.04 1.64 1.68 1u81A2 LEU 34 HG 0.05 0.07 -0.04 -0.04 1.64 1.68 1u81A2 LEU 34 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.86 1u81A2 LEU 34 HD23 0.18 0.00 -0.01 -0.04 0.89 1.02 1u81A2 TYR 35 H 0.19 0.50 -0.05 -0.55 8.29 8.38 1u81A2 TYR 35 HA 0.03 -0.06 0.36 -0.75 4.56 4.13 1u81A2 TYR 35 HB2 0.02 -0.05 0.17 -0.04 3.06 3.16 1u81A2 TYR 35 HB3 0.02 0.18 0.16 -0.04 2.98 3.29 1u81A2 TYR 35 HD2 0.02 0.00 -0.03 -0.04 7.15 7.09 1u81A2 TYR 35 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1u81A2 LYS 36 H 0.10 0.32 -0.69 -0.55 8.42 7.59 1u81A2 LYS 36 HA -0.10 0.08 0.65 -0.75 4.32 4.20 1u81A2 LYS 36 HB2 0.05 0.13 0.24 -0.04 1.87 2.25 1u81A2 LYS 36 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 1u81A2 LYS 36 HG2 0.10 0.03 -0.04 -0.04 1.46 1.51 1u81A2 LYS 36 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 1u81A2 LYS 36 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1u81A2 LYS 36 HD3 0.07 -0.03 -0.14 -0.04 1.68 1.54 1u81A2 LYS 36 HE2 0.05 0.03 -0.06 -0.04 2.99 2.96 1u81A2 LYS 36 HE3 0.09 -0.07 0.02 -0.04 2.99 2.98 1u81A2 LEU 37 H 0.06 0.39 0.18 -0.55 8.37 8.45 1u81A2 LEU 37 HA 0.05 -0.01 0.34 -0.75 4.35 3.98 1u81A2 LEU 37 HB2 0.12 -0.01 0.18 -0.04 1.64 1.88 1u81A2 LEU 37 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.69 1u81A2 LEU 37 HG 0.11 0.19 0.06 -0.04 1.64 1.96 1u81A2 LEU 37 HD13 0.30 -0.04 -0.06 -0.04 0.93 1.09 1u81A2 LEU 37 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 1u81A2 LYS 38 H 0.02 0.66 -0.22 -0.55 8.42 8.32 1u81A2 LYS 38 HA -0.01 -0.04 0.22 -0.75 4.32 3.74 1u81A2 LYS 38 HB2 -0.03 0.17 -0.06 -0.04 1.87 1.91 1u81A2 LYS 38 HB3 -0.04 -0.15 0.15 -0.04 1.79 1.72 1u81A2 LYS 38 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.19 1u81A2 LYS 38 HG3 -0.12 0.41 -0.32 -0.04 1.46 1.39 1u81A2 LYS 38 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 1u81A2 LYS 38 HD3 -0.11 -0.13 0.03 -0.04 1.68 1.42 1u81A2 LYS 38 HE2 -0.22 0.05 0.13 -0.04 2.99 2.91 1u81A2 LYS 38 HE3 -0.17 -0.13 0.05 -0.04 2.99 2.70 1u81A2 LEU 39 H 0.05 0.09 -0.13 -0.55 8.37 7.84 1u81A2 LEU 39 HA 0.05 0.16 0.42 -0.75 4.35 4.22 1u81A2 LEU 39 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.64 1u81A2 LEU 39 HB3 0.07 0.02 0.11 -0.04 1.64 1.79 1u81A2 LEU 39 HG 0.08 -0.07 -0.15 -0.04 1.64 1.46 1u81A2 LEU 39 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 1u81A2 LEU 39 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 1u81A2 GLY 40 H 0.02 0.09 -1.11 -0.55 8.43 6.88 1u81A2 GLY 40 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 1u81A2 GLY 40 HA3 0.00 0.22 0.68 -0.51 4.01 4.41 1u81A2 GLU 41 H 0.00 0.11 0.05 -0.55 8.60 8.21 1u81A2 GLU 41 HA 0.02 -0.02 0.40 -0.75 4.29 3.94 1u81A2 GLU 41 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 1u81A2 GLU 41 HB3 0.01 0.04 -0.03 -0.04 1.99 1.96 1u81A2 GLU 41 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1u81A2 GLU 41 HG3 0.00 -0.04 0.09 -0.04 2.34 2.36 1u81A2 ILE 42 H 0.03 0.07 0.14 -0.55 8.25 7.93 1u81A2 ILE 42 HA 0.00 0.13 0.38 -0.75 4.18 3.94 1u81A2 ILE 42 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 1u81A2 ILE 42 HG12 0.05 0.07 -0.07 -0.04 1.49 1.50 1u81A2 ILE 42 HG13 0.04 0.06 0.05 -0.04 1.21 1.33 1u81A2 ILE 42 HG23 0.00 -0.00 -0.29 -0.04 0.93 0.60 1u81A2 ILE 42 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.85 1u81A2 VAL 43 H -0.02 0.24 0.06 -0.55 8.24 7.98 1u81A2 VAL 43 HA -0.02 0.08 0.47 -0.75 4.13 3.90 1u81A2 VAL 43 HB -0.03 0.01 0.22 -0.04 2.12 2.27 1u81A2 VAL 43 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.82 1u81A2 VAL 43 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1u81A2 THR 44 H -0.01 0.30 0.13 -0.55 8.28 8.15 1u81A2 THR 44 HA -0.04 0.10 0.60 -0.75 4.39 4.30 1u81A2 THR 44 HB -0.01 -0.01 0.19 -0.04 4.32 4.44 1u81A2 THR 44 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.01 1u81A2 THR 45 H -0.04 0.37 0.12 -0.55 8.28 8.18 1u81A2 THR 45 HA -0.02 0.07 0.41 -0.75 4.39 4.10 1u81A2 THR 45 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 1u81A2 THR 45 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 1u81A2 ILE 46 H -0.00 0.17 0.02 -0.55 8.25 7.88 1u81A2 ILE 46 HA -0.03 0.16 0.85 -0.75 4.18 4.41 1u81A2 ILE 46 HB 0.01 -0.01 0.10 -0.04 1.89 1.96 1u81A2 ILE 46 HG12 -0.00 0.07 -0.16 -0.04 1.49 1.35 1u81A2 ILE 46 HG13 -0.00 -0.03 -0.19 -0.04 1.21 0.94 1u81A2 ILE 46 HG23 0.03 0.01 -0.32 -0.04 0.93 0.60 1u81A2 ILE 46 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1u81A2 PRO 47 HA 0.07 0.05 0.44 -0.51 4.44 4.49 1u81A2 PRO 47 HB2 0.17 -0.05 0.14 -0.04 2.28 2.49 1u81A2 PRO 47 HB3 0.14 -0.01 0.02 -0.04 2.02 2.13 1u81A2 PRO 47 HG2 -0.09 0.01 -0.06 -0.04 2.03 1.85 1u81A2 PRO 47 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.97 1u81A2 PRO 47 HD2 -0.11 0.50 0.44 -0.04 3.68 4.47 1u81A2 PRO 47 HD3 -0.08 0.18 -0.13 -0.04 3.65 3.58 1u81A2 THR 48 H 0.18 0.41 0.04 -0.55 8.28 8.36 1u81A2 THR 48 HA 0.12 0.18 0.80 -0.75 4.39 4.74 1u81A2 THR 48 HB 0.16 0.05 -0.02 -0.04 4.32 4.47 1u81A2 THR 48 HG23 0.19 0.00 -0.12 -0.04 1.22 1.25 1u81A2 ILE 49 H 0.08 0.19 0.08 -0.55 8.25 8.05 1u81A2 ILE 49 HA 0.06 0.02 0.33 -0.75 4.18 3.83 1u81A2 ILE 49 HB 0.06 -0.02 0.14 -0.04 1.89 2.03 1u81A2 ILE 49 HG12 0.04 0.02 0.06 -0.04 1.49 1.57 1u81A2 ILE 49 HG13 0.04 0.03 0.09 -0.04 1.21 1.33 1u81A2 ILE 49 HG23 0.04 0.00 -0.07 -0.04 0.93 0.87 1u81A2 ILE 49 HD13 0.05 -0.00 0.12 -0.04 0.88 1.01 1u81A2 GLY 50 H 0.07 0.11 0.02 -0.55 8.43 8.08 1u81A2 GLY 50 HA2 0.07 -0.03 0.37 -0.51 4.01 3.92 1u81A2 GLY 50 HA3 0.10 0.13 0.75 -0.51 4.01 4.49 1u81A2 PHE 51 H 0.26 0.29 -0.16 -0.55 8.34 8.18 1u81A2 PHE 51 HA 0.09 -0.01 0.54 -0.75 4.62 4.49 1u81A2 PHE 51 HB2 0.13 -0.05 0.13 -0.04 3.15 3.32 1u81A2 PHE 51 HB3 0.14 -0.05 0.17 -0.04 3.06 3.27 1u81A2 PHE 51 HD2 0.17 -0.05 -0.01 -0.04 7.28 7.35 1u81A2 PHE 51 HE2 0.00 -0.09 -0.03 -0.04 7.38 7.22 1u81A2 PHE 51 HZ -0.43 0.03 0.02 -0.04 7.32 6.90 1u81A2 ASN 52 H -0.11 0.12 0.32 -0.55 8.53 8.31 1u81A2 ASN 52 HD21 -0.02 0.07 -0.06 -0.04 7.03 6.97 1u81A2 ASN 52 HD22 -0.00 -0.06 -0.06 -0.04 7.74 7.58 1u81A2 ASN 52 HA -0.15 0.12 0.84 -0.75 4.76 4.81 1u81A2 ASN 52 HB2 -0.08 -0.12 0.11 -0.04 2.88 2.75 1u81A2 ASN 52 HB3 -0.09 0.13 0.00 -0.04 2.79 2.79 1u81A2 VAL 53 H -0.18 0.50 0.17 -0.55 8.24 8.19 1u81A2 VAL 53 HA -0.25 0.11 0.79 -0.75 4.13 4.03 1u81A2 VAL 53 HB -0.18 -0.04 0.00 -0.04 2.12 1.86 1u81A2 VAL 53 HG13 -0.43 0.18 -0.11 -0.04 0.97 0.58 1u81A2 VAL 53 HG23 -0.30 -0.01 -0.23 -0.04 0.95 0.37 1u81A2 GLU 54 H -0.16 0.26 -0.12 -0.55 8.60 8.03 1u81A2 GLU 54 HA -0.07 0.23 0.69 -0.75 4.29 4.38 1u81A2 GLU 54 HB2 -0.05 -0.07 0.16 -0.04 2.09 2.08 1u81A2 GLU 54 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.92 1u81A2 GLU 54 HG2 -0.03 0.07 -0.15 -0.04 2.34 2.19 1u81A2 GLU 54 HG3 -0.05 -0.03 -0.24 -0.04 2.34 1.98 1u81A2 THR 55 H -0.08 0.35 0.01 -0.55 8.28 8.00 1u81A2 THR 55 HA -0.12 0.04 0.40 -0.75 4.39 3.96 1u81A2 THR 55 HB -0.03 0.04 0.25 -0.04 4.32 4.54 1u81A2 THR 55 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 1u81A2 VAL 56 H -0.05 0.66 0.47 -0.55 8.24 8.77 1u81A2 VAL 56 HA 0.01 0.08 0.49 -0.75 4.13 3.96 1u81A2 VAL 56 HB 0.14 0.13 0.33 -0.04 2.12 2.68 1u81A2 VAL 56 HG13 0.12 -0.02 0.03 -0.04 0.97 1.05 1u81A2 VAL 56 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 1u81A2 GLU 57 H 0.00 0.65 -0.24 -0.55 8.60 8.46 1u81A2 GLU 57 HA -0.05 0.11 0.96 -0.75 4.29 4.55 1u81A2 GLU 57 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1u81A2 GLU 57 HB3 -0.00 0.09 -0.06 -0.04 1.99 1.98 1u81A2 GLU 57 HG2 -0.02 -0.04 -0.48 -0.04 2.34 1.77 1u81A2 GLU 57 HG3 -0.02 -0.13 -0.57 -0.04 2.34 1.58 1u81A2 TYR 58 H -0.02 0.78 0.18 -0.55 8.29 8.67 1u81A2 TYR 58 HA -0.05 -0.02 0.46 -0.75 4.56 4.20 1u81A2 TYR 58 HB2 -0.04 0.16 -0.04 -0.04 3.06 3.10 1u81A2 TYR 58 HB3 -0.06 -0.03 -0.10 -0.04 2.98 2.76 1u81A2 TYR 58 HD2 -0.03 0.03 0.04 -0.04 7.15 7.14 1u81A2 TYR 58 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.77 1u81A2 LYS 59 H -0.27 0.09 0.12 -0.55 8.42 7.80 1u81A2 LYS 59 HA -0.33 0.01 0.33 -0.75 4.32 3.58 1u81A2 LYS 59 HB2 -0.38 0.24 0.27 -0.04 1.87 1.96 1u81A2 LYS 59 HB3 -0.29 -0.13 0.28 -0.04 1.79 1.60 1u81A2 LYS 59 HG2 -0.74 0.00 0.03 -0.04 1.46 0.71 1u81A2 LYS 59 HG3 -1.83 -0.01 -0.21 -0.04 1.46 -0.63 1u81A2 LYS 59 HD2 -0.26 0.02 0.01 -0.04 1.69 1.42 1u81A2 LYS 59 HD3 -0.24 -0.02 0.03 -0.04 1.68 1.42 1u81A2 LYS 59 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1u81A2 LYS 59 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.88 1u81A2 ASN 60 H -0.19 0.05 0.21 -0.55 8.53 8.07 1u81A2 ASN 60 HD21 -0.07 0.01 -0.09 -0.04 7.03 6.84 1u81A2 ASN 60 HD22 -0.07 -0.03 -0.04 -0.04 7.74 7.55 1u81A2 ASN 60 HA -0.10 0.14 0.47 -0.75 4.76 4.51 1u81A2 ASN 60 HB2 -0.08 0.02 0.06 -0.04 2.88 2.84 1u81A2 ASN 60 HB3 -0.09 -0.05 0.11 -0.04 2.79 2.72 1u81A2 ILE 61 H -0.19 0.05 -0.04 -0.55 8.25 7.51 1u81A2 ILE 61 HA -0.27 0.12 0.60 -0.75 4.18 3.87 1u81A2 ILE 61 HB -0.30 0.07 0.10 -0.04 1.89 1.73 1u81A2 ILE 61 HG12 -0.22 0.02 -0.05 -0.04 1.49 1.19 1u81A2 ILE 61 HG13 -0.17 -0.09 0.01 -0.04 1.21 0.92 1u81A2 ILE 61 HG23 -1.19 -0.03 -0.05 -0.04 0.93 -0.37 1u81A2 ILE 61 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.71 1u81A2 SER 62 H -0.31 0.12 0.02 -0.55 8.46 7.75 1u81A2 SER 62 HA -0.12 0.02 0.75 -0.75 4.49 4.39 1u81A2 SER 62 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1u81A2 SER 62 HB3 -0.02 -0.15 0.00 -0.04 3.93 3.72 1u81A2 PHE 63 H -0.21 0.52 0.16 -0.55 8.34 8.26 1u81A2 PHE 63 HA -0.04 0.10 0.70 -0.75 4.62 4.62 1u81A2 PHE 63 HB2 -0.02 0.04 0.24 -0.04 3.15 3.36 1u81A2 PHE 63 HB3 -0.03 -0.06 -0.00 -0.04 3.06 2.93 1u81A2 PHE 63 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1u81A2 PHE 63 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 1u81A2 PHE 63 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1u81A2 THR 64 H 0.01 0.61 0.37 -0.55 8.28 8.72 1u81A2 THR 64 HA -0.37 0.04 0.56 -0.75 4.39 3.87 1u81A2 THR 64 HB -0.39 -0.12 0.20 -0.04 4.32 3.96 1u81A2 THR 64 HG23 -1.72 0.01 -0.12 -0.04 1.22 -0.66 1u81A2 VAL 65 H -0.34 0.31 0.24 -0.55 8.24 7.90 1u81A2 VAL 65 HA -0.14 0.23 0.76 -0.75 4.13 4.23 1u81A2 VAL 65 HB -0.11 -0.07 0.24 -0.04 2.12 2.14 1u81A2 VAL 65 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 1u81A2 VAL 65 HG23 -0.00 0.06 0.06 -0.04 0.95 1.02 1u81A2 TRP 66 H 0.21 0.36 0.34 -0.55 7.97 8.32 1u81A2 TRP 66 HE1 -0.08 -0.09 -0.29 -0.04 10.20 9.71 1u81A2 TRP 66 HA -0.15 0.02 0.37 -0.75 4.62 4.10 1u81A2 TRP 66 HB2 0.09 -0.04 0.23 -0.04 3.23 3.46 1u81A2 TRP 66 HB3 -0.33 0.12 0.48 -0.04 3.23 3.46 1u81A2 TRP 66 HD1 -0.07 0.05 -0.23 -0.04 7.22 6.93 1u81A2 TRP 66 HE3 -0.42 -0.00 -0.09 -0.04 7.59 7.03 1u81A2 TRP 66 HZ2 0.13 -0.01 -0.10 -0.04 7.44 7.42 1u81A2 TRP 66 HZ3 -0.84 -0.07 -0.18 -0.04 7.13 6.01 1u81A2 TRP 66 HH2 -0.57 0.04 -0.02 -0.04 7.19 6.61 1u81A2 ASP 67 H 0.45 0.18 0.21 -0.55 8.40 8.69 1u81A2 ASP 67 HA 0.18 0.39 1.06 -0.75 4.63 5.51 1u81A2 ASP 67 HB2 0.28 0.05 0.10 -0.04 2.71 3.10 1u81A2 ASP 67 HB3 0.16 -0.12 0.19 -0.04 2.70 2.89 1u81A2 VAL 68 H 0.13 0.10 0.16 -0.55 8.24 8.08 1u81A2 VAL 68 HA 0.20 0.19 0.70 -0.75 4.13 4.47 1u81A2 VAL 68 HB 0.05 -0.04 0.09 -0.04 2.12 2.18 1u81A2 VAL 68 HG13 0.10 0.04 -0.15 -0.04 0.97 0.92 1u81A2 VAL 68 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 1u81A2 GLY 69 H -0.04 0.12 0.04 -0.55 8.43 8.00 1u81A2 GLY 69 HA2 -0.06 0.05 0.33 -0.51 4.01 3.82 1u81A2 GLY 69 HA3 -0.05 0.19 0.74 -0.51 4.01 4.38 1u81A2 GLY 70 H -0.19 0.12 0.14 -0.55 8.43 7.95 1u81A2 GLY 70 HA2 -0.28 0.08 0.40 -0.51 4.01 3.70 1u81A2 GLY 70 HA3 -0.29 0.13 0.48 -0.51 4.01 3.82 1u81A2 GLN 71 H -0.52 0.45 0.34 -0.55 8.47 8.19 1u81A2 GLN 71 HE21 -0.27 -0.08 -0.05 -0.04 6.97 6.53 1u81A2 GLN 71 HE22 -0.17 0.03 -0.08 -0.04 7.69 7.43 1u81A2 GLN 71 HA -2.82 0.02 0.32 -0.75 4.36 1.13 1u81A2 GLN 71 HB2 -0.90 0.27 0.03 -0.04 2.15 1.51 1u81A2 GLN 71 HB3 -0.59 -0.03 -0.00 -0.04 2.02 1.36 1u81A2 GLN 71 HG2 -0.80 0.01 0.18 -0.04 2.40 1.74 1u81A2 GLN 71 HG3 -1.76 -0.04 0.12 -0.04 2.39 0.67 1u81A2 ASP 72 H -0.47 0.24 0.14 -0.55 8.40 7.77 1u81A2 ASP 72 HA -0.18 0.10 0.34 -0.75 4.63 4.14 1u81A2 ASP 72 HB2 0.13 0.01 0.16 -0.04 2.71 2.96 1u81A2 ASP 72 HB3 -0.07 0.01 -0.07 -0.04 2.70 2.53 1u81A2 LYS 73 H 0.05 0.15 0.06 -0.55 8.42 8.13 1u81A2 LYS 73 HA -0.04 0.14 0.69 -0.75 4.32 4.36 1u81A2 LYS 73 HB2 0.03 0.01 0.11 -0.04 1.87 1.99 1u81A2 LYS 73 HB3 0.04 -0.00 0.20 -0.04 1.79 2.00 1u81A2 LYS 73 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 1u81A2 LYS 73 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 1u81A2 LYS 73 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1u81A2 LYS 73 HD3 0.02 0.00 0.03 -0.04 1.68 1.70 1u81A2 LYS 73 HE2 0.05 -0.00 0.06 -0.04 2.99 3.06 1u81A2 LYS 73 HE3 0.03 0.00 0.05 -0.04 2.99 3.03 1u81A2 ILE 74 H -0.10 0.43 -0.35 -0.55 8.25 7.68 1u81A2 ILE 74 HA -0.11 0.03 0.29 -0.75 4.18 3.63 1u81A2 ILE 74 HB -0.06 -0.01 0.01 -0.04 1.89 1.78 1u81A2 ILE 74 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.38 1u81A2 ILE 74 HG13 -0.07 -0.02 -0.04 -0.04 1.21 1.05 1u81A2 ILE 74 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.74 1u81A2 ILE 74 HD13 -0.03 -0.00 -0.00 -0.04 0.88 0.80 1u81A2 ARG 75 H -0.06 0.35 0.02 -0.55 8.46 8.21 1u81A2 ARG 75 HA 0.04 0.27 0.82 -0.75 4.34 4.72 1u81A2 ARG 75 HB2 0.11 0.04 -0.28 -0.04 1.90 1.72 1u81A2 ARG 75 HB3 0.20 -0.16 0.02 -0.04 1.80 1.82 1u81A2 ARG 75 HG2 0.15 -0.02 -0.05 -0.04 1.67 1.70 1u81A2 ARG 75 HG3 0.14 -0.05 -0.03 -0.04 1.67 1.68 1u81A2 ARG 75 HD2 0.08 -0.03 0.03 -0.04 3.22 3.27 1u81A2 ARG 75 HD3 0.07 0.04 0.17 -0.04 3.22 3.45 1u81A2 PRO 76 HA -0.08 0.05 0.42 -0.51 4.44 4.32 1u81A2 PRO 76 HB2 -0.08 0.06 0.06 -0.04 2.28 2.28 1u81A2 PRO 76 HB3 -0.18 0.03 0.14 -0.04 2.02 1.97 1u81A2 PRO 76 HG2 0.02 0.09 0.04 -0.04 2.03 2.14 1u81A2 PRO 76 HG3 -0.03 0.04 -0.00 -0.04 2.03 2.00 1u81A2 PRO 76 HD2 0.06 0.14 0.14 -0.04 3.68 3.98 1u81A2 PRO 76 HD3 0.02 0.26 0.10 -0.04 3.65 3.98 1u81A2 LEU 77 H 0.22 0.31 -0.80 -0.55 8.37 7.55 1u81A2 LEU 77 HA 0.27 0.15 0.39 -0.75 4.35 4.41 1u81A2 LEU 77 HB2 0.43 0.06 -0.02 -0.04 1.64 2.06 1u81A2 LEU 77 HB3 0.30 0.03 -0.04 -0.04 1.64 1.89 1u81A2 LEU 77 HG 0.43 0.01 -0.17 -0.04 1.64 1.87 1u81A2 LEU 77 HD13 0.37 0.01 -0.10 -0.04 0.93 1.17 1u81A2 LEU 77 HD23 0.49 0.05 -0.04 -0.04 0.89 1.35 1u81A2 TRP 78 H 0.62 0.24 -0.04 -0.55 7.97 8.24 1u81A2 TRP 78 HE1 -0.38 -0.01 -0.24 -0.04 10.20 9.53 1u81A2 TRP 78 HA 0.11 0.09 0.27 -0.75 4.62 4.33 1u81A2 TRP 78 HB2 -0.26 -0.01 0.09 -0.04 3.23 3.00 1u81A2 TRP 78 HB3 -0.58 0.05 -0.02 -0.04 3.23 2.63 1u81A2 TRP 78 HD1 -0.04 -0.02 0.07 -0.04 7.22 7.19 1u81A2 TRP 78 HE3 -0.18 0.01 -0.05 -0.04 7.59 7.33 1u81A2 TRP 78 HZ2 -1.17 -0.03 -0.12 -0.04 7.44 6.08 1u81A2 TRP 78 HZ3 -0.43 -0.03 -0.08 -0.04 7.13 6.54 1u81A2 TRP 78 HH2 -0.51 -0.06 -0.03 -0.04 7.19 6.55 1u81A2 ARG 79 H -0.05 0.11 -0.36 -0.55 8.46 7.61 1u81A2 ARG 79 HA -0.08 0.05 0.34 -0.75 4.34 3.90 1u81A2 ARG 79 HB2 -0.13 0.02 0.07 -0.04 1.90 1.82 1u81A2 ARG 79 HB3 -0.03 0.08 -0.05 -0.04 1.80 1.75 1u81A2 ARG 79 HG2 0.03 0.04 0.00 -0.04 1.67 1.70 1u81A2 ARG 79 HG3 0.16 0.00 0.01 -0.04 1.67 1.81 1u81A2 ARG 79 HD2 0.08 -0.12 -0.13 -0.04 3.22 3.01 1u81A2 ARG 79 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1u81A2 HIS 80 H -0.15 0.30 -0.24 -0.55 8.41 7.78 1u81A2 HIS 80 HA 0.02 0.02 0.30 -0.75 4.63 4.23 1u81A2 HIS 80 HB2 0.00 0.09 0.12 -0.04 3.26 3.43 1u81A2 HIS 80 HB3 -0.08 -0.01 0.02 -0.04 3.20 3.09 1u81A2 HIS 80 HD2 0.05 -0.10 -0.15 -0.04 6.97 6.72 1u81A2 HIS 80 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1u81A2 TYR 81 H 0.22 0.34 -0.54 -0.55 8.29 7.76 1u81A2 TYR 81 HA 0.06 0.10 0.54 -0.75 4.56 4.51 1u81A2 TYR 81 HB2 0.02 0.16 0.12 -0.04 3.06 3.32 1u81A2 TYR 81 HB3 0.06 -0.06 -0.07 -0.04 2.98 2.87 1u81A2 TYR 81 HD2 -0.04 0.20 -0.12 -0.04 7.15 7.16 1u81A2 TYR 81 HE2 -0.07 -0.04 -0.11 -0.04 6.85 6.59 1u81A2 PHE 82 H 0.09 0.43 0.04 -0.55 8.34 8.35 1u81A2 PHE 82 HA 0.19 0.00 0.36 -0.75 4.62 4.41 1u81A2 PHE 82 HB2 0.17 0.06 0.17 -0.04 3.15 3.50 1u81A2 PHE 82 HB3 0.14 -0.05 0.04 -0.04 3.06 3.15 1u81A2 PHE 82 HD2 0.23 -0.06 -0.08 -0.04 7.28 7.32 1u81A2 PHE 82 HE2 0.39 -0.04 -0.10 -0.04 7.38 7.59 1u81A2 PHE 82 HZ 0.35 -0.04 -0.09 -0.04 7.32 7.49 1u81A2 GLN 83 H 0.24 0.61 -0.26 -0.55 8.47 8.51 1u81A2 GLN 83 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.01 1u81A2 GLN 83 HE22 0.12 -0.02 -0.03 -0.04 7.69 7.72 1u81A2 GLN 83 HA 0.15 -0.03 0.28 -0.75 4.36 4.01 1u81A2 GLN 83 HB2 0.12 0.16 -0.02 -0.04 2.15 2.38 1u81A2 GLN 83 HB3 0.10 -0.04 0.05 -0.04 2.02 2.08 1u81A2 GLN 83 HG2 0.14 -0.08 -0.01 -0.04 2.40 2.40 1u81A2 GLN 83 HG3 0.17 0.36 -0.10 -0.04 2.39 2.77 1u81A2 ASN 84 H 0.15 0.34 -0.69 -0.55 8.53 7.78 1u81A2 ASN 84 HD21 0.03 -0.05 0.12 -0.04 7.03 7.09 1u81A2 ASN 84 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1u81A2 ASN 84 HA 0.07 0.15 0.74 -0.75 4.76 4.96 1u81A2 ASN 84 HB2 0.03 -0.05 0.16 -0.04 2.88 2.98 1u81A2 ASN 84 HB3 0.04 0.00 -0.18 -0.04 2.79 2.61 1u81A2 THR 85 H 0.14 0.44 0.08 -0.55 8.28 8.39 1u81A2 THR 85 HA 0.11 -0.01 0.59 -0.75 4.39 4.32 1u81A2 THR 85 HB 0.14 0.16 0.11 -0.04 4.32 4.69 1u81A2 THR 85 HG23 0.12 -0.04 -0.12 -0.04 1.22 1.14 1u81A2 GLN 86 H 0.07 -0.08 0.15 -0.55 8.47 8.07 1u81A2 GLN 86 HE21 0.04 0.09 -0.45 -0.04 6.97 6.60 1u81A2 GLN 86 HE22 0.03 -0.05 -0.11 -0.04 7.69 7.52 1u81A2 GLN 86 HA 0.04 0.17 0.86 -0.75 4.36 4.68 1u81A2 GLN 86 HB2 0.03 0.09 0.10 -0.04 2.15 2.33 1u81A2 GLN 86 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 1u81A2 GLN 86 HG2 0.03 -0.01 -0.17 -0.04 2.40 2.21 1u81A2 GLN 86 HG3 0.01 0.00 -0.01 -0.04 2.39 2.36 1u81A2 GLY 87 H 0.08 -0.14 -0.05 -0.55 8.43 7.77 1u81A2 GLY 87 HA2 0.07 0.21 0.73 -0.51 4.01 4.51 1u81A2 GLY 87 HA3 0.11 0.00 0.51 -0.51 4.01 4.12 1u81A2 LEU 88 H 0.07 0.16 -0.03 -0.55 8.37 8.02 1u81A2 LEU 88 HA 0.07 -0.03 0.50 -0.75 4.35 4.14 1u81A2 LEU 88 HB2 0.06 0.24 -0.46 -0.04 1.64 1.44 1u81A2 LEU 88 HB3 0.08 0.26 -0.57 -0.04 1.64 1.36 1u81A2 LEU 88 HG 0.07 -0.19 -0.12 -0.04 1.64 1.36 1u81A2 LEU 88 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1u81A2 LEU 88 HD23 0.04 0.06 -0.16 -0.04 0.89 0.78 1u81A2 ILE 89 H 0.03 0.60 0.10 -0.55 8.25 8.43 1u81A2 ILE 89 HA -0.12 0.15 1.08 -0.75 4.18 4.54 1u81A2 ILE 89 HB -0.14 -0.03 0.12 -0.04 1.89 1.80 1u81A2 ILE 89 HG12 -0.21 0.09 -0.08 -0.04 1.49 1.24 1u81A2 ILE 89 HG13 -0.08 -0.14 -0.18 -0.04 1.21 0.77 1u81A2 ILE 89 HG23 -0.34 -0.01 -0.11 -0.04 0.93 0.43 1u81A2 ILE 89 HD13 -0.33 0.00 -0.06 -0.04 0.88 0.44 1u81A2 PHE 90 H 0.09 0.30 0.10 -0.55 8.34 8.27 1u81A2 PHE 90 HA 0.02 0.43 0.98 -0.75 4.62 5.30 1u81A2 PHE 90 HB2 0.03 -0.01 -0.08 -0.04 3.15 3.05 1u81A2 PHE 90 HB3 0.03 -0.01 0.00 -0.04 3.06 3.04 1u81A2 PHE 90 HD2 0.04 0.33 -0.08 -0.04 7.28 7.54 1u81A2 PHE 90 HE2 0.03 -0.07 -0.15 -0.04 7.38 7.15 1u81A2 PHE 90 HZ 0.02 -0.07 -0.09 -0.04 7.32 7.13 1u81A2 VAL 91 H 0.15 0.41 0.13 -0.55 8.24 8.37 1u81A2 VAL 91 HA 0.01 0.08 0.84 -0.75 4.13 4.31 1u81A2 VAL 91 HB 0.07 -0.10 0.09 -0.04 2.12 2.14 1u81A2 VAL 91 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1u81A2 VAL 91 HG23 0.16 0.02 -0.10 -0.04 0.95 0.99 1u81A2 VAL 92 H -0.14 0.36 0.07 -0.55 8.24 7.97 1u81A2 VAL 92 HA -0.30 0.05 0.83 -0.75 4.13 3.96 1u81A2 VAL 92 HB -0.18 0.00 0.03 -0.04 2.12 1.92 1u81A2 VAL 92 HG13 -0.14 0.02 -0.25 -0.04 0.97 0.55 1u81A2 VAL 92 HG23 -0.81 0.04 -0.19 -0.04 0.95 -0.04 1u81A2 ASP 93 H -0.06 0.12 0.08 -0.55 8.40 7.99 1u81A2 ASP 93 HA -0.02 0.11 0.43 -0.75 4.63 4.39 1u81A2 ASP 93 HB2 0.00 -0.04 0.18 -0.04 2.71 2.81 1u81A2 ASP 93 HB3 -0.01 0.01 0.23 -0.04 2.70 2.89 1u81A2 SER 94 H -0.03 0.40 0.45 -0.55 8.46 8.73 1u81A2 SER 94 HA -0.03 0.08 0.28 -0.75 4.49 4.05 1u81A2 SER 94 HB2 -0.02 -0.17 -0.80 -0.04 3.95 2.92 1u81A2 SER 94 HB3 -0.02 -0.02 -0.20 -0.04 3.93 3.65 1u81A2 ASN 95 H -0.01 -0.08 -0.41 -0.55 8.53 7.48 1u81A2 ASN 95 HD21 -0.00 -0.01 -0.13 -0.04 7.03 6.85 1u81A2 ASN 95 HD22 -0.00 -0.00 -0.09 -0.04 7.74 7.61 1u81A2 ASN 95 HA -0.01 0.14 0.67 -0.75 4.76 4.81 1u81A2 ASN 95 HB2 -0.01 0.12 0.15 -0.04 2.88 3.10 1u81A2 ASN 95 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.79 1u81A2 ASP 96 H -0.01 0.03 -0.08 -0.55 8.40 7.81 1u81A2 ASP 96 HA 0.00 -0.06 0.37 -0.75 4.63 4.19 1u81A2 ASP 96 HB2 0.01 0.01 0.17 -0.04 2.71 2.85 1u81A2 ASP 96 HB3 0.00 0.13 0.20 -0.04 2.70 2.99 1u81A2 ARG 97 H -0.00 0.14 0.41 -0.55 8.46 8.46 1u81A2 ARG 97 HA -0.00 0.20 0.76 -0.75 4.34 4.54 1u81A2 ARG 97 HB2 -0.00 -0.04 0.18 -0.04 1.90 1.99 1u81A2 ARG 97 HB3 -0.01 0.16 0.10 -0.04 1.80 2.02 1u81A2 ARG 97 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1u81A2 ARG 97 HG3 -0.00 -0.06 -0.20 -0.04 1.67 1.37 1u81A2 ARG 97 HD2 -0.00 0.06 -0.16 -0.04 3.22 3.08 1u81A2 ARG 97 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.12 1u81A2 GLU 98 H 0.00 -0.04 -0.04 -0.55 8.60 7.98 1u81A2 GLU 98 HA 0.00 0.24 0.52 -0.75 4.29 4.30 1u81A2 GLU 98 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 1u81A2 GLU 98 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 1u81A2 GLU 98 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1u81A2 GLU 98 HG3 0.00 0.09 -0.01 -0.04 2.34 2.38 1u81A2 ARG 99 H 0.01 0.06 -0.06 -0.55 8.46 7.92 1u81A2 ARG 99 HA 0.01 0.25 0.73 -0.75 4.34 4.57 1u81A2 ARG 99 HB2 0.02 0.03 0.07 -0.04 1.90 1.99 1u81A2 ARG 99 HB3 0.02 -0.06 0.21 -0.04 1.80 1.93 1u81A2 ARG 99 HG2 0.01 0.09 -0.03 -0.04 1.67 1.70 1u81A2 ARG 99 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.55 1u81A2 ARG 99 HD2 0.02 -0.00 0.05 -0.04 3.22 3.24 1u81A2 ARG 99 HD3 0.02 0.07 0.02 -0.04 3.22 3.28 1u81A2 VAL 100 H 0.01 0.22 -0.73 -0.55 8.24 7.18 1u81A2 VAL 100 HA 0.01 0.07 0.31 -0.75 4.13 3.77 1u81A2 VAL 100 HB 0.00 0.10 0.02 -0.04 2.12 2.20 1u81A2 VAL 100 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1u81A2 VAL 100 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 1u81A2 ASN 101 H 0.01 0.07 -0.74 -0.55 8.53 7.32 1u81A2 ASN 101 HD21 -0.01 0.02 -0.13 -0.04 7.03 6.87 1u81A2 ASN 101 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1u81A2 ASN 101 HA 0.00 0.10 0.38 -0.75 4.76 4.49 1u81A2 ASN 101 HB2 -0.01 0.04 0.00 -0.04 2.88 2.88 1u81A2 ASN 101 HB3 -0.00 0.05 0.04 -0.04 2.79 2.84 1u81A2 GLU 102 H 0.01 0.43 0.01 -0.55 8.60 8.50 1u81A2 GLU 102 HA 0.00 0.03 0.35 -0.75 4.29 3.92 1u81A2 GLU 102 HB2 0.02 -0.02 0.19 -0.04 2.09 2.23 1u81A2 GLU 102 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 1u81A2 GLU 102 HG2 0.03 -0.06 -0.09 -0.04 2.34 2.19 1u81A2 GLU 102 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1u81A2 ALA 103 H 0.03 0.29 -0.39 -0.55 8.40 7.79 1u81A2 ALA 103 HA 0.07 -0.02 0.57 -0.75 4.34 4.20 1u81A2 ALA 103 HB3 0.11 0.05 0.07 -0.04 1.41 1.60 1u81A2 ARG 104 H 0.02 0.55 0.10 -0.55 8.46 8.59 1u81A2 ARG 104 HA 0.00 0.02 0.35 -0.75 4.34 3.96 1u81A2 ARG 104 HB2 0.00 0.08 0.12 -0.04 1.90 2.06 1u81A2 ARG 104 HB3 -0.00 0.09 0.11 -0.04 1.80 1.95 1u81A2 ARG 104 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 1u81A2 ARG 104 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1u81A2 ARG 104 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1u81A2 ARG 104 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1u81A2 GLU 105 H -0.01 0.17 -1.11 -0.55 8.60 7.11 1u81A2 GLU 105 HA -0.03 0.07 0.46 -0.75 4.29 4.03 1u81A2 GLU 105 HB2 -0.04 0.02 0.20 -0.04 2.09 2.24 1u81A2 GLU 105 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.87 1u81A2 GLU 105 HG2 -0.01 0.36 0.03 -0.04 2.34 2.67 1u81A2 GLU 105 HG3 -0.03 -0.12 -0.02 -0.04 2.34 2.14 1u81A2 GLU 106 H -0.03 0.25 0.20 -0.55 8.60 8.46 1u81A2 GLU 106 HA -0.09 0.07 0.64 -0.75 4.29 4.15 1u81A2 GLU 106 HB2 -0.04 -0.00 0.18 -0.04 2.09 2.19 1u81A2 GLU 106 HB3 -0.08 0.01 0.08 -0.04 1.99 1.97 1u81A2 GLU 106 HG2 -0.04 0.20 0.27 -0.04 2.34 2.73 1u81A2 GLU 106 HG3 -0.02 -0.08 0.11 -0.04 2.34 2.31 1u81A2 LEU 107 H -0.02 0.47 0.05 -0.55 8.37 8.33 1u81A2 LEU 107 HA -0.04 -0.02 0.28 -0.75 4.35 3.81 1u81A2 LEU 107 HB2 0.04 -0.08 -0.15 -0.04 1.64 1.41 1u81A2 LEU 107 HB3 0.00 0.05 -0.16 -0.04 1.64 1.48 1u81A2 LEU 107 HG -0.01 0.04 -0.25 -0.04 1.64 1.37 1u81A2 LEU 107 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 1u81A2 LEU 107 HD23 0.02 0.00 -0.08 -0.04 0.89 0.78 1u81A2 MET 108 H -0.03 0.24 -0.97 -0.55 8.47 7.16 1u81A2 MET 108 HA -0.03 -0.00 0.31 -0.75 4.52 4.04 1u81A2 MET 108 HB2 -0.05 0.25 0.16 -0.04 2.15 2.48 1u81A2 MET 108 HB3 -0.04 -0.12 0.04 -0.04 2.03 1.87 1u81A2 MET 108 HG2 -0.03 0.59 0.29 -0.04 2.63 3.44 1u81A2 MET 108 HG3 -0.04 -0.12 0.13 -0.04 2.56 2.49 1u81A2 MET 108 HE3 -0.03 -0.03 0.03 -0.04 2.10 2.04 1u81A2 ARG 109 H -0.05 0.86 -0.13 -0.55 8.46 8.58 1u81A2 ARG 109 HA -0.04 0.05 0.63 -0.75 4.34 4.23 1u81A2 ARG 109 HB2 -0.06 0.07 0.12 -0.04 1.90 1.99 1u81A2 ARG 109 HB3 -0.04 -0.10 0.06 -0.04 1.80 1.69 1u81A2 ARG 109 HG2 -0.06 -0.05 0.05 -0.04 1.67 1.57 1u81A2 ARG 109 HG3 -0.05 -0.00 0.02 -0.04 1.67 1.59 1u81A2 ARG 109 HD2 -0.10 -0.03 0.07 -0.04 3.22 3.12 1u81A2 ARG 109 HD3 -0.08 0.23 0.22 -0.04 3.22 3.55 1u81A2 MET 110 H -0.06 0.22 -0.15 -0.55 8.47 7.94 1u81A2 MET 110 HA -0.06 -0.02 0.17 -0.75 4.52 3.85 1u81A2 MET 110 HB2 -0.05 0.17 0.07 -0.04 2.15 2.30 1u81A2 MET 110 HB3 -0.05 0.03 0.12 -0.04 2.03 2.09 1u81A2 MET 110 HG2 -0.14 -0.01 -0.05 -0.04 2.63 2.39 1u81A2 MET 110 HG3 -0.10 -0.05 -0.11 -0.04 2.56 2.26 1u81A2 MET 110 HE3 -0.36 0.01 -0.07 -0.04 2.10 1.63 1u81A2 LEU 111 H -0.03 0.08 -1.67 -0.55 8.37 6.20 1u81A2 LEU 111 HA -0.02 0.13 0.66 -0.75 4.35 4.36 1u81A2 LEU 111 HB2 -0.02 -0.06 0.20 -0.04 1.64 1.72 1u81A2 LEU 111 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 1u81A2 LEU 111 HG -0.03 0.11 -0.13 -0.04 1.64 1.55 1u81A2 LEU 111 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.90 1u81A2 LEU 111 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 1u81A2 ALA 112 H -0.02 0.11 0.18 -0.55 8.40 8.13 1u81A2 ALA 112 HA -0.01 0.16 0.54 -0.75 4.34 4.27 1u81A2 ALA 112 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1u81A2 GLU 113 H -0.02 0.26 0.04 -0.55 8.60 8.34 1u81A2 GLU 113 HA 0.00 -0.14 0.28 -0.75 4.29 3.67 1u81A2 GLU 113 HB2 -0.04 0.13 -0.15 -0.04 2.09 1.99 1u81A2 GLU 113 HB3 -0.05 -0.13 -0.14 -0.04 1.99 1.63 1u81A2 GLU 113 HG2 -0.03 0.22 -0.01 -0.04 2.34 2.48 1u81A2 GLU 113 HG3 -0.05 -0.06 -0.22 -0.04 2.34 1.97 1u81A2 ASP 114 H 0.02 0.05 0.07 -0.55 8.40 7.99 1u81A2 ASP 114 HA 0.02 0.24 0.51 -0.75 4.63 4.64 1u81A2 ASP 114 HB2 0.04 -0.08 0.07 -0.04 2.71 2.70 1u81A2 ASP 114 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 1u81A2 GLU 115 H 0.04 0.01 -0.12 -0.55 8.60 7.98 1u81A2 GLU 115 HA 0.08 0.10 0.23 -0.75 4.29 3.94 1u81A2 GLU 115 HB2 -0.10 0.01 -0.12 -0.04 2.09 1.85 1u81A2 GLU 115 HB3 0.13 0.02 0.00 -0.04 1.99 2.11 1u81A2 GLU 115 HG2 0.10 -0.09 0.02 -0.04 2.34 2.33 1u81A2 GLU 115 HG3 0.33 -0.02 -0.03 -0.04 2.34 2.57 1u81A2 LEU 116 H -0.03 0.16 -1.03 -0.55 8.37 6.92 1u81A2 LEU 116 HA -0.02 0.14 0.74 -0.75 4.35 4.45 1u81A2 LEU 116 HB2 -0.04 0.16 0.01 -0.04 1.64 1.73 1u81A2 LEU 116 HB3 -0.02 0.07 0.09 -0.04 1.64 1.74 1u81A2 LEU 116 HG -0.20 -0.16 -0.25 -0.04 1.64 0.99 1u81A2 LEU 116 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1u81A2 LEU 116 HD23 -0.17 0.02 -0.16 -0.04 0.89 0.54 1u81A2 ARG 117 H 0.02 0.24 -0.32 -0.55 8.46 7.86 1u81A2 ARG 117 HA 0.04 0.14 0.52 -0.75 4.34 4.28 1u81A2 ARG 117 HB2 0.03 -0.15 0.20 -0.04 1.90 1.95 1u81A2 ARG 117 HB3 0.03 -0.03 0.07 -0.04 1.80 1.83 1u81A2 ARG 117 HG2 0.03 0.30 0.16 -0.04 1.67 2.11 1u81A2 ARG 117 HG3 0.03 -0.11 0.06 -0.04 1.67 1.61 1u81A2 ARG 117 HD2 0.02 0.10 -0.03 -0.04 3.22 3.27 1u81A2 ARG 117 HD3 0.02 -0.13 0.07 -0.04 3.22 3.14 1u81A2 ASP 118 H 0.04 0.06 0.07 -0.55 8.40 8.02 1u81A2 ASP 118 HA 0.04 0.11 0.43 -0.75 4.63 4.45 1u81A2 ASP 118 HB2 0.02 0.00 -0.01 -0.04 2.71 2.68 1u81A2 ASP 118 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 1u81A2 ALA 119 H 0.04 0.02 -0.13 -0.55 8.40 7.78 1u81A2 ALA 119 HA 0.05 0.12 0.25 -0.75 4.34 4.01 1u81A2 ALA 119 HB3 0.05 0.01 -0.28 -0.04 1.41 1.14 1u81A2 VAL 120 H 0.06 0.02 0.14 -0.55 8.24 7.92 1u81A2 VAL 120 HA 0.16 0.12 0.36 -0.75 4.13 4.02 1u81A2 VAL 120 HB 0.14 -0.12 0.07 -0.04 2.12 2.16 1u81A2 VAL 120 HG13 0.41 -0.00 -0.28 -0.04 0.97 1.06 1u81A2 VAL 120 HG23 0.02 0.00 0.04 -0.04 0.95 0.98 1u81A2 LEU 121 H 0.20 0.44 0.08 -0.55 8.37 8.54 1u81A2 LEU 121 HA 0.13 0.03 0.48 -0.75 4.35 4.24 1u81A2 LEU 121 HB2 0.15 0.15 0.15 -0.04 1.64 2.05 1u81A2 LEU 121 HB3 0.27 0.02 0.30 -0.04 1.64 2.19 1u81A2 LEU 121 HG 0.27 -0.10 -0.23 -0.04 1.64 1.54 1u81A2 LEU 121 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.92 1u81A2 LEU 121 HD23 0.21 0.00 -0.04 -0.04 0.89 1.03 1u81A2 LEU 122 H 0.08 0.53 0.36 -0.55 8.37 8.80 1u81A2 LEU 122 HA 0.10 0.16 0.74 -0.75 4.35 4.59 1u81A2 LEU 122 HB2 -0.05 0.20 0.10 -0.04 1.64 1.85 1u81A2 LEU 122 HB3 -0.30 -0.24 0.36 -0.04 1.64 1.43 1u81A2 LEU 122 HG -0.97 -0.10 -0.18 -0.04 1.64 0.35 1u81A2 LEU 122 HD13 0.26 -0.00 -0.09 -0.04 0.93 1.06 1u81A2 LEU 122 HD23 -0.29 -0.03 -0.17 -0.04 0.89 0.36 1u81A2 VAL 123 H 0.10 0.78 0.29 -0.55 8.24 8.86 1u81A2 VAL 123 HA 0.02 0.39 0.73 -0.75 4.13 4.51 1u81A2 VAL 123 HB 0.14 -0.00 0.30 -0.04 2.12 2.51 1u81A2 VAL 123 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 1u81A2 VAL 123 HG23 0.28 0.03 -0.03 -0.04 0.95 1.18 1u81A2 PHE 124 H 0.03 0.54 0.18 -0.55 8.34 8.53 1u81A2 PHE 124 HA -0.04 0.09 0.53 -0.75 4.62 4.45 1u81A2 PHE 124 HB2 -0.02 0.00 0.14 -0.04 3.15 3.23 1u81A2 PHE 124 HB3 -0.02 -0.11 0.01 -0.04 3.06 2.90 1u81A2 PHE 124 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.06 1u81A2 PHE 124 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 1u81A2 PHE 124 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 1u81A2 ALA 125 H 0.06 0.39 0.23 -0.55 8.40 8.54 1u81A2 ALA 125 HA -0.01 0.25 0.66 -0.75 4.34 4.48 1u81A2 ALA 125 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1u81A2 ASN 126 H 0.00 0.39 -0.09 -0.55 8.53 8.29 1u81A2 ASN 126 HD21 -0.01 0.09 -0.01 -0.04 7.03 7.06 1u81A2 ASN 126 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1u81A2 ASN 126 HA -0.04 0.19 1.01 -0.75 4.76 5.16 1u81A2 ASN 126 HB2 -0.07 0.00 -0.04 -0.04 2.88 2.73 1u81A2 ASN 126 HB3 -0.02 0.03 0.04 -0.04 2.79 2.80 1u81A2 LYS 127 H -0.03 0.15 0.22 -0.55 8.42 8.21 1u81A2 LYS 127 HA -0.02 0.03 0.30 -0.75 4.32 3.88 1u81A2 LYS 127 HB2 -0.02 0.28 0.63 -0.04 1.87 2.72 1u81A2 LYS 127 HB3 -0.01 -0.04 0.29 -0.04 1.79 1.98 1u81A2 LYS 127 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1u81A2 LYS 127 HG3 -0.01 -0.05 -0.27 -0.04 1.46 1.08 1u81A2 LYS 127 HD2 -0.01 -0.06 0.11 -0.04 1.69 1.69 1u81A2 LYS 127 HD3 -0.01 -0.06 0.09 -0.04 1.68 1.66 1u81A2 LYS 127 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.94 1u81A2 LYS 127 HE3 -0.00 0.06 0.07 -0.04 2.99 3.08 1u81A2 GLN 128 H -0.03 0.02 -0.04 -0.55 8.47 7.88 1u81A2 GLN 128 HE21 -0.02 0.23 -0.30 -0.04 6.97 6.85 1u81A2 GLN 128 HE22 -0.02 -0.09 -0.30 -0.04 7.69 7.24 1u81A2 GLN 128 HA -0.02 0.25 0.40 -0.75 4.36 4.23 1u81A2 GLN 128 HB2 -0.03 0.10 0.02 -0.04 2.15 2.20 1u81A2 GLN 128 HB3 -0.03 -0.14 0.14 -0.04 2.02 1.96 1u81A2 GLN 128 HG2 -0.02 0.12 -0.04 -0.04 2.40 2.41 1u81A2 GLN 128 HG3 -0.03 0.00 -0.02 -0.04 2.39 2.31 1u81A2 ASP 129 H -0.02 -0.01 0.01 -0.55 8.40 7.83 1u81A2 ASP 129 HA -0.02 0.14 0.15 -0.75 4.63 4.15 1u81A2 ASP 129 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1u81A2 ASP 129 HB3 -0.02 -0.00 0.09 -0.04 2.70 2.73 1u81A2 LEU 130 H -0.01 0.19 -1.67 -0.55 8.37 6.33 1u81A2 LEU 130 HA -0.01 0.11 0.64 -0.75 4.35 4.33 1u81A2 LEU 130 HB2 -0.01 0.19 0.05 -0.04 1.64 1.83 1u81A2 LEU 130 HB3 -0.01 -0.11 0.01 -0.04 1.64 1.49 1u81A2 LEU 130 HG -0.01 -0.19 -0.22 -0.04 1.64 1.17 1u81A2 LEU 130 HD13 -0.01 0.01 0.06 -0.04 0.93 0.94 1u81A2 LEU 130 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 1u81A2 PRO 131 HA -0.01 0.10 0.29 -0.51 4.44 4.32 1u81A2 PRO 131 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.22 1u81A2 PRO 131 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 1u81A2 PRO 131 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 1u81A2 PRO 131 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1u81A2 PRO 131 HD2 -0.01 0.01 0.19 -0.04 3.68 3.84 1u81A2 PRO 131 HD3 -0.01 0.23 0.31 -0.04 3.65 4.15 1u81A2 ASN 132 H -0.01 -0.06 -0.32 -0.55 8.53 7.60 1u81A2 ASN 132 HD21 -0.00 0.06 -0.17 -0.04 7.03 6.88 1u81A2 ASN 132 HD22 -0.00 -0.11 -0.07 -0.04 7.74 7.52 1u81A2 ASN 132 HA -0.00 0.08 0.64 -0.75 4.76 4.72 1u81A2 ASN 132 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.86 1u81A2 ASN 132 HB3 -0.00 -0.10 0.08 -0.04 2.79 2.73 1u81A2 ALA 133 H -0.01 -0.12 -0.05 -0.55 8.40 7.68 1u81A2 ALA 133 HA -0.01 0.03 0.40 -0.75 4.34 4.01 1u81A2 ALA 133 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 1u81A2 MET 134 H -0.01 0.10 0.19 -0.55 8.47 8.21 1u81A2 MET 134 HA -0.01 0.01 0.47 -0.75 4.52 4.23 1u81A2 MET 134 HB2 -0.01 0.06 -0.15 -0.04 2.15 2.01 1u81A2 MET 134 HB3 -0.00 -0.17 0.03 -0.04 2.03 1.84 1u81A2 MET 134 HG2 -0.00 -0.04 0.11 -0.04 2.63 2.65 1u81A2 MET 134 HG3 -0.01 0.01 0.16 -0.04 2.56 2.68 1u81A2 MET 134 HE3 -0.01 0.01 0.04 -0.04 2.10 2.09 1u81A2 ASN 135 H -0.00 -0.01 0.11 -0.55 8.53 8.08 1u81A2 ASN 135 HD21 -0.00 0.13 0.07 -0.04 7.03 7.19 1u81A2 ASN 135 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 1u81A2 ASN 135 HA -0.01 0.22 0.32 -0.75 4.76 4.54 1u81A2 ASN 135 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 1u81A2 ASN 135 HB3 -0.00 0.10 0.14 -0.04 2.79 2.99 1u81A2 ALA 136 H -0.01 0.13 0.09 -0.55 8.40 8.07 1u81A2 ALA 136 HA -0.02 0.14 0.23 -0.75 4.34 3.94 1u81A2 ALA 136 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 1u81A2 ALA 137 H -0.01 0.05 -0.15 -0.55 8.40 7.74 1u81A2 ALA 137 HA -0.02 0.17 0.47 -0.75 4.34 4.20 1u81A2 ALA 137 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1u81A2 GLU 138 H 0.00 0.09 -0.11 -0.55 8.60 8.03 1u81A2 GLU 138 HA 0.01 0.00 0.36 -0.75 4.29 3.91 1u81A2 GLU 138 HB2 0.00 -0.02 0.20 -0.04 2.09 2.24 1u81A2 GLU 138 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1u81A2 GLU 138 HG2 -0.00 -0.06 -0.06 -0.04 2.34 2.17 1u81A2 GLU 138 HG3 -0.00 0.13 -0.20 -0.04 2.34 2.22 1u81A2 ILE 139 H -0.01 0.23 -1.57 -0.55 8.25 6.34 1u81A2 ILE 139 HA -0.01 0.13 0.47 -0.75 4.18 4.02 1u81A2 ILE 139 HB -0.03 0.07 0.12 -0.04 1.89 2.02 1u81A2 ILE 139 HG12 -0.02 0.23 -0.13 -0.04 1.49 1.54 1u81A2 ILE 139 HG13 -0.02 -0.16 -0.03 -0.04 1.21 0.96 1u81A2 ILE 139 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1u81A2 ILE 139 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1u81A2 THR 140 H -0.02 0.45 0.12 -0.55 8.28 8.27 1u81A2 THR 140 HA -0.01 0.15 0.52 -0.75 4.39 4.30 1u81A2 THR 140 HB -0.07 0.03 -0.01 -0.04 4.32 4.23 1u81A2 THR 140 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1u81A2 ASP 141 H 0.01 0.11 -0.56 -0.55 8.40 7.41 1u81A2 ASP 141 HA 0.04 0.08 0.43 -0.75 4.63 4.43 1u81A2 ASP 141 HB2 0.03 -0.01 0.06 -0.04 2.71 2.76 1u81A2 ASP 141 HB3 0.01 0.16 0.20 -0.04 2.70 3.03 1u81A2 LYS 142 H 0.00 0.23 0.05 -0.55 8.42 8.15 1u81A2 LYS 142 HA -0.00 0.04 0.33 -0.75 4.32 3.93 1u81A2 LYS 142 HB2 -0.01 0.11 0.01 -0.04 1.87 1.94 1u81A2 LYS 142 HB3 -0.00 -0.02 0.14 -0.04 1.79 1.86 1u81A2 LYS 142 HG2 -0.00 0.01 0.16 -0.04 1.46 1.59 1u81A2 LYS 142 HG3 -0.00 0.03 0.10 -0.04 1.46 1.55 1u81A2 LYS 142 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 1u81A2 LYS 142 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 1u81A2 LYS 142 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 1u81A2 LYS 142 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1u81A2 LEU 143 H -0.01 -0.17 -1.83 -0.55 8.37 5.82 1u81A2 LEU 143 HA -0.01 0.14 0.84 -0.75 4.35 4.56 1u81A2 LEU 143 HB2 -0.02 -0.07 0.03 -0.04 1.64 1.53 1u81A2 LEU 143 HB3 -0.04 -0.05 -0.05 -0.04 1.64 1.47 1u81A2 LEU 143 HG -0.02 0.15 -0.09 -0.04 1.64 1.64 1u81A2 LEU 143 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.77 1u81A2 LEU 143 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1u81A2 GLY 144 H -0.02 0.62 0.31 -0.55 8.43 8.79 1u81A2 GLY 144 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 1u81A2 GLY 144 HA3 -0.06 0.18 0.61 -0.51 4.01 4.23 1u81A2 LEU 145 H -0.08 0.24 0.02 -0.55 8.37 8.01 1u81A2 LEU 145 HA -0.56 0.26 0.40 -0.75 4.35 3.70 1u81A2 LEU 145 HB2 -0.05 -0.06 0.03 -0.04 1.64 1.51 1u81A2 LEU 145 HB3 -0.46 0.03 0.10 -0.04 1.64 1.27 1u81A2 LEU 145 HG -0.12 -0.01 -0.21 -0.04 1.64 1.26 1u81A2 LEU 145 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1u81A2 LEU 145 HD23 -0.41 0.02 -0.11 -0.04 0.89 0.36 1u81A2 HIS 146 H 0.03 0.02 -0.39 -0.55 8.41 7.53 1u81A2 HIS 146 HA 0.03 0.16 0.61 -0.75 4.63 4.68 1u81A2 HIS 146 HB2 -0.01 -0.06 -0.05 -0.04 3.26 3.10 1u81A2 HIS 146 HB3 -0.02 -0.01 -0.04 -0.04 3.20 3.09 1u81A2 HIS 146 HD2 0.04 0.08 0.10 -0.04 6.97 7.14 1u81A2 HIS 146 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1u81A2 SER 147 H -0.01 -0.01 -0.09 -0.55 8.46 7.80 1u81A2 SER 147 HA -0.02 0.21 0.81 -0.75 4.49 4.74 1u81A2 SER 147 HB2 -0.04 0.02 -0.03 -0.04 3.95 3.86 1u81A2 SER 147 HB3 -0.09 -0.02 -0.05 -0.04 3.93 3.73 1u81A2 LEU 148 H -0.11 0.21 0.12 -0.55 8.37 8.05 1u81A2 LEU 148 HA -0.06 -0.03 0.48 -0.75 4.35 3.99 1u81A2 LEU 148 HB2 -0.25 0.16 0.24 -0.04 1.64 1.74 1u81A2 LEU 148 HB3 -0.17 0.04 0.04 -0.04 1.64 1.51 1u81A2 LEU 148 HG -0.08 -0.09 0.17 -0.04 1.64 1.59 1u81A2 LEU 148 HD13 -0.09 0.00 0.03 -0.04 0.93 0.82 1u81A2 LEU 148 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1u81A2 ARG 149 H -0.00 0.10 0.24 -0.55 8.46 8.24 1u81A2 ARG 149 HA -0.01 0.26 0.80 -0.75 4.34 4.64 1u81A2 ARG 149 HB2 -0.09 0.00 0.08 -0.04 1.90 1.85 1u81A2 ARG 149 HB3 -0.07 -0.20 0.18 -0.04 1.80 1.67 1u81A2 ARG 149 HG2 0.02 0.17 -0.41 -0.04 1.67 1.40 1u81A2 ARG 149 HG3 0.02 -0.06 -0.05 -0.04 1.67 1.55 1u81A2 ARG 149 HD2 0.23 -0.08 -0.02 -0.04 3.22 3.32 1u81A2 ARG 149 HD3 0.25 0.14 -0.03 -0.04 3.22 3.53 1u81A2 HIS 150 H -0.03 0.14 0.08 -0.55 8.41 8.05 1u81A2 HIS 150 HA 0.09 -0.02 0.39 -0.75 4.63 4.34 1u81A2 HIS 150 HB2 0.03 0.26 0.21 -0.04 3.26 3.72 1u81A2 HIS 150 HB3 0.04 0.00 0.03 -0.04 3.20 3.24 1u81A2 HIS 150 HD2 0.02 0.01 -0.15 -0.04 6.97 6.81 1u81A2 HIS 150 HE1 0.03 -0.02 0.00 -0.04 7.75 7.72 1u81A2 ARG 151 H 0.12 0.47 -0.59 -0.55 8.46 7.91 1u81A2 ARG 151 HA 0.13 0.09 0.48 -0.75 4.34 4.28 1u81A2 ARG 151 HB2 0.04 0.06 0.08 -0.04 1.90 2.03 1u81A2 ARG 151 HB3 -0.01 -0.05 -0.06 -0.04 1.80 1.63 1u81A2 ARG 151 HG2 0.15 0.03 -0.38 -0.04 1.67 1.43 1u81A2 ARG 151 HG3 0.10 0.06 0.09 -0.04 1.67 1.87 1u81A2 ARG 151 HD2 -0.02 -0.09 -0.04 -0.04 3.22 3.03 1u81A2 ARG 151 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.13 1u81A2 ASN 152 H 0.16 0.25 0.19 -0.55 8.53 8.59 1u81A2 ASN 152 HD21 0.08 0.14 0.10 -0.04 7.03 7.30 1u81A2 ASN 152 HD22 0.05 -0.16 0.03 -0.04 7.74 7.61 1u81A2 ASN 152 HA 0.29 0.00 0.56 -0.75 4.76 4.86 1u81A2 ASN 152 HB2 0.14 0.07 0.17 -0.04 2.88 3.22 1u81A2 ASN 152 HB3 0.16 0.11 0.10 -0.04 2.79 3.11 1u81A2 TRP 153 H 0.35 0.22 0.25 -0.55 7.97 8.25 1u81A2 TRP 153 HE1 0.04 -0.07 -0.02 -0.04 10.20 10.11 1u81A2 TRP 153 HA 0.14 0.18 0.70 -0.75 4.62 4.89 1u81A2 TRP 153 HB2 0.07 -0.13 0.13 -0.04 3.23 3.26 1u81A2 TRP 153 HB3 0.08 0.11 -0.32 -0.04 3.23 3.06 1u81A2 TRP 153 HD1 0.09 0.38 -0.02 -0.04 7.22 7.63 1u81A2 TRP 153 HE3 -0.01 -0.04 -0.11 -0.04 7.59 7.39 1u81A2 TRP 153 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1u81A2 TRP 153 HZ3 -0.07 -0.09 -0.04 -0.04 7.13 6.89 1u81A2 TRP 153 HH2 -0.04 0.01 0.04 -0.04 7.19 7.15 1u81A2 TYR 154 H 0.31 0.26 0.23 -0.55 8.29 8.54 1u81A2 TYR 154 HA -0.91 0.05 0.48 -0.75 4.56 3.42 1u81A2 TYR 154 HB2 -0.57 0.24 -0.09 -0.04 3.06 2.61 1u81A2 TYR 154 HB3 -0.15 -0.02 -0.10 -0.04 2.98 2.67 1u81A2 TYR 154 HD2 -0.82 0.03 -0.04 -0.04 7.15 6.27 1u81A2 TYR 154 HE2 -0.54 -0.05 -0.19 -0.04 6.85 6.04 1u81A2 ILE 155 H -1.09 0.24 0.09 -0.55 8.25 6.94 1u81A2 ILE 155 HA -0.22 0.22 0.80 -0.75 4.18 4.23 1u81A2 ILE 155 HB 0.15 0.05 -0.07 -0.04 1.89 1.98 1u81A2 ILE 155 HG12 -0.08 -0.09 -0.21 -0.04 1.49 1.07 1u81A2 ILE 155 HG13 -0.00 0.35 0.20 -0.04 1.21 1.72 1u81A2 ILE 155 HG23 -0.04 -0.01 0.05 -0.04 0.93 0.88 1u81A2 ILE 155 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1u81A2 GLN 156 H -0.25 0.20 0.12 -0.55 8.47 7.99 1u81A2 GLN 156 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.92 1u81A2 GLN 156 HE22 -0.06 0.05 0.06 -0.04 7.69 7.70 1u81A2 GLN 156 HA -0.25 0.22 0.71 -0.75 4.36 4.28 1u81A2 GLN 156 HB2 -0.40 0.08 -0.02 -0.04 2.15 1.78 1u81A2 GLN 156 HB3 -0.16 -0.02 -0.02 -0.04 2.02 1.78 1u81A2 GLN 156 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 1u81A2 GLN 156 HG3 -0.08 0.15 0.02 -0.04 2.39 2.43 1u81A2 ALA 157 H -0.10 0.15 0.13 -0.55 8.40 8.03 1u81A2 ALA 157 HA -0.07 0.14 0.43 -0.75 4.34 4.09 1u81A2 ALA 157 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 1u81A2 THR 158 H -0.08 0.34 0.06 -0.55 8.28 8.06 1u81A2 THR 158 HA -0.17 0.07 0.92 -0.75 4.39 4.46 1u81A2 THR 158 HB -0.38 0.00 -0.18 -0.04 4.32 3.72 1u81A2 THR 158 HG23 -0.51 0.05 -0.25 -0.04 1.22 0.47 1u81A2 CYS 159 H -0.12 0.46 -0.32 -0.55 8.50 7.97 1u81A2 CYS 159 HA -0.06 0.10 0.86 -0.75 4.58 4.72 1u81A2 CYS 159 HB2 -0.05 0.08 -0.09 -0.04 2.97 2.86 1u81A2 CYS 159 HB3 -0.05 -0.06 0.14 -0.04 2.97 2.97 1u81A2 ALA 160 H -0.06 0.18 -0.04 -0.55 8.40 7.93 1u81A2 ALA 160 HA -0.06 0.15 0.30 -0.75 4.34 3.98 1u81A2 ALA 160 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1u81A2 THR 161 H -0.01 -0.05 -0.23 -0.55 8.28 7.44 1u81A2 THR 161 HA 0.02 0.13 0.33 -0.75 4.39 4.12 1u81A2 THR 161 HB 0.00 0.11 -0.04 -0.04 4.32 4.35 1u81A2 THR 161 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1u81A2 SER 162 H -0.01 -0.06 -0.15 -0.55 8.46 7.69 1u81A2 SER 162 HA 0.01 0.14 0.36 -0.75 4.49 4.25 1u81A2 SER 162 HB2 -0.01 0.06 0.05 -0.04 3.95 4.00 1u81A2 SER 162 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1u81A2 GLY 163 H -0.02 0.33 -0.00 -0.55 8.43 8.19 1u81A2 GLY 163 HA2 0.00 0.09 0.29 -0.51 4.01 3.88 1u81A2 GLY 163 HA3 0.01 0.20 0.72 -0.51 4.01 4.42 1u81A2 ASP 164 H -0.02 0.05 0.07 -0.55 8.40 7.94 1u81A2 ASP 164 HA -0.01 0.07 0.46 -0.75 4.63 4.39 1u81A2 ASP 164 HB2 -0.03 0.09 0.13 -0.04 2.71 2.87 1u81A2 ASP 164 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.65 1u81A2 GLY 165 H -0.03 0.19 0.16 -0.55 8.43 8.21 1u81A2 GLY 165 HA2 -0.09 0.20 0.41 -0.51 4.01 4.02 1u81A2 GLY 165 HA3 -0.20 -0.10 0.67 -0.51 4.01 3.87 1u81A2 LEU 166 H -0.14 0.61 -0.86 -0.55 8.37 7.43 1u81A2 LEU 166 HA -0.40 0.03 0.33 -0.75 4.35 3.55 1u81A2 LEU 166 HB2 0.01 0.20 0.10 -0.04 1.64 1.90 1u81A2 LEU 166 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 1u81A2 LEU 166 HG -0.14 0.13 -0.11 -0.04 1.64 1.48 1u81A2 LEU 166 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 1u81A2 LEU 166 HD23 -0.27 -0.05 -0.06 -0.04 0.89 0.47 1u81A2 TYR 167 H 0.13 0.14 -0.18 -0.55 8.29 7.84 1u81A2 TYR 167 HA 0.07 0.13 0.32 -0.75 4.56 4.33 1u81A2 TYR 167 HB2 0.02 0.09 0.06 -0.04 3.06 3.19 1u81A2 TYR 167 HB3 0.03 -0.14 0.08 -0.04 2.98 2.91 1u81A2 TYR 167 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.03 1u81A2 TYR 167 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 1u81A2 GLU 168 H 0.26 0.04 -0.14 -0.55 8.60 8.22 1u81A2 GLU 168 HA 0.23 0.07 0.26 -0.75 4.29 4.10 1u81A2 GLU 168 HB2 0.16 0.03 0.02 -0.04 2.09 2.26 1u81A2 GLU 168 HB3 0.23 0.07 -0.01 -0.04 1.99 2.23 1u81A2 GLU 168 HG2 0.10 0.05 0.03 -0.04 2.34 2.48 1u81A2 GLU 168 HG3 0.21 0.05 0.03 -0.04 2.34 2.60 1u81A2 GLY 169 H 0.24 0.27 -0.48 -0.55 8.43 7.91 1u81A2 GLY 169 HA2 0.55 0.03 0.28 -0.51 4.01 4.36 1u81A2 GLY 169 HA3 0.73 0.06 0.21 -0.51 4.01 4.50 1u81A2 LEU 170 H 0.26 0.58 0.00 -0.55 8.37 8.67 1u81A2 LEU 170 HA 0.13 -0.00 0.33 -0.75 4.35 4.05 1u81A2 LEU 170 HB2 0.03 0.06 0.14 -0.04 1.64 1.83 1u81A2 LEU 170 HB3 0.08 -0.02 0.00 -0.04 1.64 1.66 1u81A2 LEU 170 HG 0.28 0.14 0.13 -0.04 1.64 2.14 1u81A2 LEU 170 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 1u81A2 LEU 170 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 1u81A2 ASP 171 H -0.06 0.59 -0.15 -0.55 8.40 8.23 1u81A2 ASP 171 HA -0.09 0.02 0.38 -0.75 4.63 4.20 1u81A2 ASP 171 HB2 -0.43 -0.02 0.04 -0.04 2.71 2.26 1u81A2 ASP 171 HB3 -0.11 0.04 0.06 -0.04 2.70 2.65 1u81A2 TRP 172 H 0.16 0.51 -0.10 -0.55 7.97 7.99 1u81A2 TRP 172 HE1 -0.14 -0.01 0.01 -0.04 10.20 10.01 1u81A2 TRP 172 HA -0.18 -0.02 0.33 -0.75 4.62 3.99 1u81A2 TRP 172 HB2 -0.34 0.21 0.19 -0.04 3.23 3.25 1u81A2 TRP 172 HB3 -0.56 0.03 0.09 -0.04 3.23 2.75 1u81A2 TRP 172 HD1 -0.19 -0.04 0.02 -0.04 7.22 6.97 1u81A2 TRP 172 HE3 -0.46 0.02 -0.23 -0.04 7.59 6.88 1u81A2 TRP 172 HZ2 -0.12 -0.01 0.02 -0.04 7.44 7.28 1u81A2 TRP 172 HZ3 -0.12 0.08 -0.08 -0.04 7.13 6.97 1u81A2 TRP 172 HH2 -0.12 0.05 0.06 -0.04 7.19 7.14 1u81A2 LEU 173 H 0.17 0.60 -0.17 -0.55 8.37 8.42 1u81A2 LEU 173 HA 0.06 0.01 0.35 -0.75 4.35 4.02 1u81A2 LEU 173 HB2 0.12 0.02 0.05 -0.04 1.64 1.79 1u81A2 LEU 173 HB3 0.08 0.09 0.15 -0.04 1.64 1.91 1u81A2 LEU 173 HG 0.05 -0.00 -0.22 -0.04 1.64 1.43 1u81A2 LEU 173 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1u81A2 LEU 173 HD23 0.06 -0.05 -0.06 -0.04 0.89 0.80 1u81A2 SER 174 H 0.01 0.64 -0.06 -0.55 8.46 8.50 1u81A2 SER 174 HA -0.02 -0.03 0.32 -0.75 4.49 4.01 1u81A2 SER 174 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1u81A2 SER 174 HB3 -0.05 0.09 0.22 -0.04 3.93 4.14 1u81A2 ASN 175 H -0.12 0.65 -0.10 -0.55 8.53 8.42 1u81A2 ASN 175 HD21 -0.14 -0.02 -0.16 -0.04 7.03 6.68 1u81A2 ASN 175 HD22 -0.06 -0.09 -0.08 -0.04 7.74 7.46 1u81A2 ASN 175 HA -0.12 -0.03 0.34 -0.75 4.76 4.20 1u81A2 ASN 175 HB2 -0.31 0.12 0.15 -0.04 2.88 2.80 1u81A2 ASN 175 HB3 -0.22 -0.05 0.00 -0.04 2.79 2.49 1u81A2 GLN 176 H -0.36 0.67 -0.03 -0.55 8.47 8.21 1u81A2 GLN 176 HE21 -2.04 -0.00 0.02 -0.04 6.97 4.91 1u81A2 GLN 176 HE22 -0.75 -0.03 -0.00 -0.04 7.69 6.86 1u81A2 GLN 176 HA -0.33 -0.03 0.36 -0.75 4.36 3.61 1u81A2 GLN 176 HB2 -0.28 0.07 0.23 -0.04 2.15 2.13 1u81A2 GLN 176 HB3 -0.31 -0.02 0.04 -0.04 2.02 1.69 1u81A2 GLN 176 HG2 -1.23 0.34 0.12 -0.04 2.40 1.58 1u81A2 GLN 176 HG3 -1.53 -0.04 -0.02 -0.04 2.39 0.76 1u81A2 LEU 177 H -0.11 0.72 0.05 -0.55 8.37 8.48 1u81A2 LEU 177 HA -0.04 0.00 0.35 -0.75 4.35 3.90 1u81A2 LEU 177 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 1u81A2 LEU 177 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1u81A2 LEU 177 HG -0.01 0.12 0.11 -0.04 1.64 1.81 1u81A2 LEU 177 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 1u81A2 LEU 177 HD23 0.02 -0.10 0.07 -0.04 0.89 0.83 1u81A2 ARG 178 H -0.07 0.67 -0.10 -0.55 8.46 8.41 1u81A2 ARG 178 HA -0.04 -0.03 0.34 -0.75 4.34 3.86 1u81A2 ARG 178 HB2 -0.05 0.09 0.13 -0.04 1.90 2.03 1u81A2 ARG 178 HB3 -0.07 0.06 0.09 -0.04 1.80 1.84 1u81A2 ARG 178 HG2 -0.04 -0.07 0.08 -0.04 1.67 1.60 1u81A2 ARG 178 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.58 1u81A2 ARG 178 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1u81A2 ARG 178 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.07 1u81A2 ASN 179 H -0.10 0.65 -0.22 -0.55 8.53 8.31 1u81A2 ASN 179 HD21 -0.16 -0.02 -0.10 -0.04 7.03 6.71 1u81A2 ASN 179 HD22 -0.11 -0.09 -0.02 -0.04 7.74 7.47 1u81A2 ASN 179 HA -0.06 0.01 0.62 -0.75 4.76 4.57 1u81A2 ASN 179 HB2 -0.13 0.16 0.14 -0.04 2.88 3.00 1u81A2 ASN 179 HB3 -0.09 -0.10 0.03 -0.04 2.79 2.59 1u81A2 GLN 180 H -0.07 0.63 -0.05 -0.55 8.47 8.43 1u81A2 GLN 180 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.79 1u81A2 GLN 180 HE22 0.01 0.31 -0.14 -0.04 7.69 7.82 1u81A2 GLN 180 HA -0.05 0.01 0.30 -0.75 4.36 3.87 1u81A2 GLN 180 HB2 -0.04 0.09 0.11 -0.04 2.15 2.26 1u81A2 GLN 180 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.91 1u81A2 GLN 180 HG2 -0.06 -0.09 0.03 -0.04 2.40 2.24 1u81A2 GLN 180 HG3 -0.11 0.43 0.06 -0.04 2.39 2.73 1u81A2 LYS 181 H -0.03 0.37 -0.58 -0.55 8.42 7.63 1u81A2 LYS 181 HA -0.01 0.15 0.64 -0.75 4.32 4.34 1u81A2 LYS 181 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 1u81A2 LYS 181 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 1u81A2 LYS 181 HG2 -0.01 0.00 -0.15 -0.04 1.46 1.26 1u81A2 LYS 181 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1u81A2 LYS 181 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 1u81A2 LYS 181 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1u81A2 LYS 181 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.93 1u81A2 LYS 181 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89