============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 7 1.000 33.143 35.764 -8.963 -99.200 -91.000 TRP 8 1.040 35.319 38.505 -12.325 -99.200 -91.000 TRP6 8 1.020 36.412 39.481 -14.172 -99.200 -91.000 TYR 23 0.840 29.285 19.970 4.973 -99.200 -91.000 TYR 28 0.840 34.505 22.855 -7.484 -99.200 -91.000 HIS 31 0.900 36.102 28.111 -18.081 -99.200 -91.000 TYR 33 0.840 36.495 33.451 -17.200 -99.200 -91.000 TRP 41 1.040 32.876 37.972 -18.186 -99.200 -91.000 TRP6 41 1.020 31.387 36.222 -18.722 -99.200 -91.000 PHE 46 1.000 26.782 38.599 -24.670 -99.200 -91.000 PHE 52 1.000 17.746 35.754 -17.384 -99.200 -91.000 TYR 57 0.840 30.794 30.332 -16.328 -99.200 -91.000 TYR 58 0.840 27.075 24.362 -10.651 -99.200 -91.000 TYR 74 0.840 21.336 22.685 -9.400 -99.200 -91.000 HIS 79 0.900 24.317 17.331 -2.867 -99.200 -91.000 TYR 104 0.840 24.866 41.775 -1.487 -99.200 -91.000 TYR 111 0.840 34.269 47.175 -6.118 -99.200 -91.000 PHE 115 1.000 37.245 50.857 4.096 -99.200 -91.000 PHE 122 1.000 30.087 47.703 7.848 -99.200 -91.000 PHE 133 1.000 24.079 36.401 11.728 -99.200 -91.000 HIS 139 0.900 21.867 28.064 25.170 -99.200 -91.000 TYR 142 0.840 28.044 23.220 12.472 -99.200 -91.000 HIS 147 0.900 23.584 16.957 10.304 -99.200 -91.000 HIS 150 0.900 21.821 27.806 1.481 -99.200 -91.000 PHE 153 1.000 29.830 25.735 4.466 -99.200 -91.000 TYR 156 0.840 34.934 30.467 7.458 -99.200 -91.000 TYR 164 0.840 42.268 39.806 5.529 -99.200 -91.000 PHE 173 1.000 29.821 40.986 18.660 -99.200 -91.000 PHE 179 1.000 29.484 30.237 12.535 -99.200 -91.000 TYR 192 0.840 38.745 25.539 -0.892 -99.200 -91.000 TYR 198 0.840 42.352 30.082 1.395 -99.200 -91.000 TRP 201 1.040 44.274 41.005 -1.675 -99.200 -91.000 TRP6 201 1.020 43.290 42.267 0.063 -99.200 -91.000 TRP 206 1.040 42.133 41.101 -9.239 -99.200 -91.000 TRP6 206 1.020 40.409 40.278 -10.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u88A1 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.87 1u88A1 MET 1 HB2 0.01 -0.09 -0.01 -0.04 2.15 2.02 1u88A1 MET 1 HB3 0.00 0.13 -0.18 -0.04 2.03 1.94 1u88A1 MET 1 HG2 0.00 -0.03 0.02 -0.04 2.63 2.59 1u88A1 MET 1 HG3 0.00 -0.01 -0.02 -0.04 2.56 2.49 1u88A1 MET 1 HE3 0.00 -0.04 0.04 -0.04 2.10 2.06 1u88A1 SER 2 H 0.01 0.04 0.07 -0.55 8.46 8.02 1u88A1 SER 2 HA 0.04 0.13 0.48 -0.75 4.49 4.38 1u88A1 SER 2 HB2 0.02 0.03 -0.02 -0.04 3.95 3.93 1u88A1 SER 2 HB3 0.01 -0.05 0.06 -0.04 3.93 3.92 1u88A1 PRO 3 HA -0.09 0.20 0.69 -0.51 4.44 4.73 1u88A1 PRO 3 HB2 0.15 -0.06 0.08 -0.04 2.28 2.42 1u88A1 PRO 3 HB3 -0.20 -0.06 0.04 -0.04 2.02 1.76 1u88A1 PRO 3 HG2 0.14 0.02 0.13 -0.04 2.03 2.29 1u88A1 PRO 3 HG3 0.05 0.00 0.13 -0.04 2.03 2.17 1u88A1 PRO 3 HD2 0.11 0.23 0.36 -0.04 3.68 4.34 1u88A1 PRO 3 HD3 0.06 0.26 0.39 -0.04 3.65 4.32 1u88A1 ILE 4 H -0.20 0.88 0.38 -0.55 8.25 8.76 1u88A1 ILE 4 HA 0.04 0.29 1.26 -0.75 4.18 5.01 1u88A1 ILE 4 HB 0.13 -0.08 0.19 -0.04 1.89 2.09 1u88A1 ILE 4 HG12 0.05 -0.07 -0.08 -0.04 1.49 1.35 1u88A1 ILE 4 HG13 0.01 0.09 -0.47 -0.04 1.21 0.80 1u88A1 ILE 4 HG23 0.17 0.03 -0.08 -0.04 0.93 1.01 1u88A1 ILE 4 HD13 -0.01 0.04 0.03 -0.04 0.88 0.90 1u88A1 LEU 5 H 0.18 0.23 0.18 -0.55 8.37 8.42 1u88A1 LEU 5 HA 0.24 0.17 0.78 -0.75 4.35 4.78 1u88A1 LEU 5 HB2 0.45 -0.02 0.03 -0.04 1.64 2.07 1u88A1 LEU 5 HB3 0.26 -0.02 0.00 -0.04 1.64 1.84 1u88A1 LEU 5 HG 0.05 -0.03 -0.07 -0.04 1.64 1.54 1u88A1 LEU 5 HD13 0.08 0.03 -0.06 -0.04 0.93 0.94 1u88A1 LEU 5 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 1u88A1 GLY 6 H -0.30 0.30 0.38 -0.55 8.43 8.26 1u88A1 GLY 6 HA2 -0.19 0.22 0.77 -0.51 4.01 4.30 1u88A1 GLY 6 HA3 -1.16 0.03 0.39 -0.51 4.01 2.76 1u88A1 PHE 7 H -0.04 0.68 0.38 -0.55 8.34 8.80 1u88A1 PHE 7 HA -0.44 -0.06 0.43 -0.75 4.62 3.79 1u88A1 PHE 7 HB2 -0.14 0.16 -0.02 -0.04 3.15 3.12 1u88A1 PHE 7 HB3 -0.04 0.12 -0.16 -0.04 3.06 2.94 1u88A1 PHE 7 HD2 -0.00 0.13 -0.10 -0.04 7.28 7.26 1u88A1 PHE 7 HE2 0.05 0.07 -0.24 -0.04 7.38 7.21 1u88A1 PHE 7 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1u88A1 TRP 8 H -1.30 0.03 0.07 -0.55 7.97 6.22 1u88A1 TRP 8 HA 0.04 0.13 0.41 -0.75 4.62 4.44 1u88A1 TRP 8 HB2 -0.51 -0.04 0.01 -0.04 3.23 2.65 1u88A1 TRP 8 HB3 0.25 -0.06 0.16 -0.04 3.23 3.54 1u88A1 TRP 8 HD1 -1.66 -0.03 -0.00 -0.04 7.22 5.48 1u88A1 TRP 8 HE1 -0.29 0.04 -0.04 -0.04 10.20 9.88 1u88A1 TRP 8 HE3 0.42 0.12 -0.24 -0.04 7.59 7.86 1u88A1 TRP 8 HZ2 0.15 0.04 -0.06 -0.04 7.44 7.52 1u88A1 TRP 8 HZ3 0.10 -0.03 -0.41 -0.04 7.13 6.75 1u88A1 TRP 8 HH2 0.20 0.01 -0.11 -0.04 7.19 7.25 1u88A1 LYS 9 H 0.79 0.15 0.12 -0.55 8.42 8.93 1u88A1 LYS 9 HA 0.25 0.27 0.86 -0.75 4.32 4.94 1u88A1 LYS 9 HB2 0.28 -0.08 -0.06 -0.04 1.87 1.96 1u88A1 LYS 9 HB3 0.54 -0.12 0.19 -0.04 1.79 2.36 1u88A1 LYS 9 HG2 0.24 0.06 0.15 -0.04 1.46 1.87 1u88A1 LYS 9 HG3 0.16 0.09 0.03 -0.04 1.46 1.70 1u88A1 LYS 9 HD2 0.12 -0.04 -0.03 -0.04 1.69 1.70 1u88A1 LYS 9 HD3 0.17 -0.11 0.03 -0.04 1.68 1.73 1u88A1 LYS 9 HE2 0.12 0.04 0.03 -0.04 2.99 3.14 1u88A1 LYS 9 HE3 0.09 0.10 0.00 -0.04 2.99 3.14 1u88A1 ILE 10 H 0.24 0.14 -0.48 -0.55 8.25 7.60 1u88A1 ILE 10 HA -0.12 0.37 0.59 -0.75 4.18 4.27 1u88A1 ILE 10 HB -0.39 0.01 0.05 -0.04 1.89 1.53 1u88A1 ILE 10 HG12 -0.04 -0.16 -0.19 -0.04 1.49 1.05 1u88A1 ILE 10 HG13 0.18 -0.07 -0.35 -0.04 1.21 0.93 1u88A1 ILE 10 HG23 -1.01 -0.02 -0.10 -0.04 0.93 -0.24 1u88A1 ILE 10 HD13 -0.48 0.01 -0.14 -0.04 0.88 0.23 1u88A1 LYS 11 H -0.19 0.23 0.10 -0.55 8.42 8.01 1u88A1 LYS 11 HA -0.05 0.16 0.89 -0.75 4.32 4.57 1u88A1 LYS 11 HB2 -0.17 0.03 0.19 -0.04 1.87 1.88 1u88A1 LYS 11 HB3 -0.09 -0.09 0.04 -0.04 1.79 1.61 1u88A1 LYS 11 HG2 -0.08 -0.06 0.00 -0.04 1.46 1.28 1u88A1 LYS 11 HG3 -0.16 0.19 -0.06 -0.04 1.46 1.38 1u88A1 LYS 11 HD2 -0.17 -0.09 -0.01 -0.04 1.69 1.37 1u88A1 LYS 11 HD3 -0.04 -0.12 -0.03 -0.04 1.68 1.45 1u88A1 LYS 11 HE2 -0.20 0.04 0.07 -0.04 2.99 2.85 1u88A1 LYS 11 HE3 -0.19 0.66 -0.00 -0.04 2.99 3.42 1u88A1 GLY 12 H -0.12 0.14 0.03 -0.55 8.43 7.93 1u88A1 GLY 12 HA2 -0.05 0.18 0.37 -0.51 4.01 4.01 1u88A1 GLY 12 HA3 0.11 -0.12 0.30 -0.51 4.01 3.80 1u88A1 LEU 13 H -0.30 0.07 0.14 -0.55 8.37 7.74 1u88A1 LEU 13 HA -0.14 0.25 0.86 -0.75 4.35 4.57 1u88A1 LEU 13 HB2 -0.16 -0.00 0.07 -0.04 1.64 1.51 1u88A1 LEU 13 HB3 -0.06 -0.02 0.16 -0.04 1.64 1.67 1u88A1 LEU 13 HG 0.05 0.05 -0.06 -0.04 1.64 1.64 1u88A1 LEU 13 HD13 0.17 -0.02 0.09 -0.04 0.93 1.13 1u88A1 LEU 13 HD23 0.13 -0.00 0.05 -0.04 0.89 1.02 1u88A1 VAL 14 H -0.64 0.20 -0.08 -0.55 8.24 7.18 1u88A1 VAL 14 HA -0.29 0.12 0.73 -0.75 4.13 3.94 1u88A1 VAL 14 HB -0.84 -0.07 -0.02 -0.04 2.12 1.14 1u88A1 VAL 14 HG13 -0.28 0.03 -0.14 -0.04 0.97 0.54 1u88A1 VAL 14 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 1u88A1 GLN 15 H -0.19 0.71 0.04 -0.55 8.47 8.49 1u88A1 GLN 15 HA -0.04 0.02 0.29 -0.75 4.36 3.88 1u88A1 GLN 15 HB2 -0.06 0.01 0.16 -0.04 2.15 2.21 1u88A1 GLN 15 HB3 -0.06 0.05 0.00 -0.04 2.02 1.98 1u88A1 GLN 15 HG2 0.03 0.06 -0.05 -0.04 2.40 2.40 1u88A1 GLN 15 HG3 0.05 -0.07 -0.22 -0.04 2.39 2.11 1u88A1 GLN 15 HE21 0.38 -0.01 -0.03 -0.04 6.97 7.27 1u88A1 GLN 15 HE22 0.17 -0.05 -0.06 -0.04 7.69 7.71 1u88A1 PRO 16 HA -0.07 0.05 0.41 -0.51 4.44 4.33 1u88A1 PRO 16 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 1u88A1 PRO 16 HB3 0.04 -0.08 -0.11 -0.04 2.02 1.83 1u88A1 PRO 16 HG2 -0.04 0.05 -0.01 -0.04 2.03 2.00 1u88A1 PRO 16 HG3 0.02 0.07 -0.11 -0.04 2.03 1.97 1u88A1 PRO 16 HD2 -0.11 0.13 -0.40 -0.04 3.68 3.27 1u88A1 PRO 16 HD3 -0.07 0.18 -0.07 -0.04 3.65 3.65 1u88A1 THR 17 H -0.14 0.36 -0.17 -0.55 8.28 7.78 1u88A1 THR 17 HA -0.16 -0.04 0.35 -0.75 4.39 3.78 1u88A1 THR 17 HB -0.16 0.07 -0.04 -0.04 4.32 4.14 1u88A1 THR 17 HG23 -0.21 -0.03 -0.02 -0.04 1.22 0.92 1u88A1 ARG 18 H -0.18 0.44 -0.68 -0.55 8.46 7.49 1u88A1 ARG 18 HA -0.26 0.08 0.46 -0.75 4.34 3.87 1u88A1 ARG 18 HB2 -0.14 0.29 0.14 -0.04 1.90 2.14 1u88A1 ARG 18 HB3 -0.21 -0.04 -0.08 -0.04 1.80 1.43 1u88A1 ARG 18 HG2 0.04 -0.04 -0.16 -0.04 1.67 1.47 1u88A1 ARG 18 HG3 -0.03 0.02 -0.31 -0.04 1.67 1.30 1u88A1 ARG 18 HD2 0.20 0.02 -0.08 -0.04 3.22 3.31 1u88A1 ARG 18 HD3 0.26 -0.02 -0.11 -0.04 3.22 3.31 1u88A1 LEU 19 H -0.35 0.40 0.03 -0.55 8.37 7.91 1u88A1 LEU 19 HA -0.58 0.05 0.44 -0.75 4.35 3.51 1u88A1 LEU 19 HB2 -0.75 0.07 0.11 -0.04 1.64 1.03 1u88A1 LEU 19 HB3 -0.94 -0.01 0.01 -0.04 1.64 0.67 1u88A1 LEU 19 HG -0.28 0.06 0.09 -0.04 1.64 1.47 1u88A1 LEU 19 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1u88A1 LEU 19 HD23 -0.29 0.00 -0.01 -0.04 0.89 0.56 1u88A1 LEU 20 H -0.46 0.54 -0.14 -0.55 8.37 7.76 1u88A1 LEU 20 HA -0.34 0.06 0.35 -0.75 4.35 3.67 1u88A1 LEU 20 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.55 1u88A1 LEU 20 HB3 -0.21 0.07 0.02 -0.04 1.64 1.48 1u88A1 LEU 20 HG -0.16 0.06 -0.37 -0.04 1.64 1.13 1u88A1 LEU 20 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.94 1u88A1 LEU 20 HD23 -0.10 -0.04 -0.03 -0.04 0.89 0.67 1u88A1 LEU 21 H -0.37 0.25 -0.65 -0.55 8.37 7.06 1u88A1 LEU 21 HA -0.27 0.07 0.52 -0.75 4.35 3.92 1u88A1 LEU 21 HB2 -0.54 0.18 0.12 -0.04 1.64 1.37 1u88A1 LEU 21 HB3 -0.59 0.00 -0.10 -0.04 1.64 0.92 1u88A1 LEU 21 HG -0.29 -0.06 -0.04 -0.04 1.64 1.21 1u88A1 LEU 21 HD13 -0.41 0.02 -0.05 -0.04 0.93 0.44 1u88A1 LEU 21 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.62 1u88A1 GLU 22 H -0.41 0.38 0.00 -0.55 8.60 8.03 1u88A1 GLU 22 HA -0.21 0.08 0.47 -0.75 4.29 3.88 1u88A1 GLU 22 HB2 -0.49 -0.11 0.22 -0.04 2.09 1.68 1u88A1 GLU 22 HB3 -0.31 0.01 -0.09 -0.04 1.99 1.56 1u88A1 GLU 22 HG2 -0.54 0.19 -0.08 -0.04 2.34 1.86 1u88A1 GLU 22 HG3 -1.41 -0.08 -0.11 -0.04 2.34 0.70 1u88A1 TYR 23 H -0.23 1.01 -0.04 -0.55 8.29 8.49 1u88A1 TYR 23 HA -0.11 -0.03 0.42 -0.75 4.56 4.08 1u88A1 TYR 23 HB2 -0.08 -0.08 0.05 -0.04 3.06 2.91 1u88A1 TYR 23 HB3 -0.23 0.12 0.08 -0.04 2.98 2.91 1u88A1 TYR 23 HD2 0.03 0.00 -0.04 -0.04 7.15 7.10 1u88A1 TYR 23 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1u88A1 LEU 24 H -0.20 0.21 -0.57 -0.55 8.37 7.26 1u88A1 LEU 24 HA -0.42 0.08 0.53 -0.75 4.35 3.80 1u88A1 LEU 24 HB2 -0.25 0.01 0.05 -0.04 1.64 1.41 1u88A1 LEU 24 HB3 -0.30 -0.04 0.11 -0.04 1.64 1.37 1u88A1 LEU 24 HG -0.10 0.11 0.05 -0.04 1.64 1.65 1u88A1 LEU 24 HD13 -0.41 -0.06 -0.08 -0.04 0.93 0.34 1u88A1 LEU 24 HD23 -0.39 -0.02 -0.01 -0.04 0.89 0.43 1u88A1 GLU 25 H -0.19 0.29 -0.78 -0.55 8.60 7.37 1u88A1 GLU 25 HA -0.08 0.07 0.29 -0.75 4.29 3.82 1u88A1 GLU 25 HB2 -0.10 0.12 -0.25 -0.04 2.09 1.82 1u88A1 GLU 25 HB3 -0.05 -0.08 0.21 -0.04 1.99 2.04 1u88A1 GLU 25 HG2 -0.07 0.03 0.04 -0.04 2.34 2.31 1u88A1 GLU 25 HG3 -0.14 0.04 -0.13 -0.04 2.34 2.08 1u88A1 GLU 26 H -0.12 0.38 -0.26 -0.55 8.60 8.05 1u88A1 GLU 26 HA 0.01 0.08 0.57 -0.75 4.29 4.20 1u88A1 GLU 26 HB2 -0.13 0.03 0.04 -0.04 2.09 1.99 1u88A1 GLU 26 HB3 0.01 0.03 -0.14 -0.04 1.99 1.85 1u88A1 GLU 26 HG2 -0.05 0.07 -0.07 -0.04 2.34 2.25 1u88A1 GLU 26 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1u88A1 LYS 27 H 0.07 0.12 0.18 -0.55 8.42 8.23 1u88A1 LYS 27 HA 0.14 0.13 0.75 -0.75 4.32 4.59 1u88A1 LYS 27 HB2 0.05 0.03 0.08 -0.04 1.87 1.99 1u88A1 LYS 27 HB3 0.07 -0.02 0.15 -0.04 1.79 1.95 1u88A1 LYS 27 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.34 1u88A1 LYS 27 HG3 0.07 0.02 0.06 -0.04 1.46 1.57 1u88A1 LYS 27 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1u88A1 LYS 27 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1u88A1 LYS 27 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1u88A1 LYS 27 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1u88A1 TYR 28 H 0.31 0.36 0.24 -0.55 8.29 8.65 1u88A1 TYR 28 HA 0.04 0.15 0.58 -0.75 4.56 4.57 1u88A1 TYR 28 HB2 0.10 -0.00 0.02 -0.04 3.06 3.13 1u88A1 TYR 28 HB3 0.08 0.04 -0.38 -0.04 2.98 2.67 1u88A1 TYR 28 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 1u88A1 TYR 28 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.68 1u88A1 GLU 29 H -0.05 0.60 0.27 -0.55 8.60 8.87 1u88A1 GLU 29 HA -0.39 0.12 0.98 -0.75 4.29 4.24 1u88A1 GLU 29 HB2 -0.08 0.08 0.05 -0.04 2.09 2.10 1u88A1 GLU 29 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 1u88A1 GLU 29 HG2 -0.07 -0.06 -0.40 -0.04 2.34 1.78 1u88A1 GLU 29 HG3 -0.06 -0.01 -0.06 -0.04 2.34 2.16 1u88A1 GLU 30 H -0.25 0.12 0.14 -0.55 8.60 8.06 1u88A1 GLU 30 HA -0.06 0.24 0.86 -0.75 4.29 4.58 1u88A1 GLU 30 HB2 -0.12 -0.01 0.07 -0.04 2.09 1.98 1u88A1 GLU 30 HB3 -0.02 -0.01 -0.16 -0.04 1.99 1.76 1u88A1 GLU 30 HG2 0.06 0.00 -0.14 -0.04 2.34 2.23 1u88A1 GLU 30 HG3 -0.08 -0.01 -0.19 -0.04 2.34 2.02 1u88A1 HIS 31 H 0.06 0.34 0.14 -0.55 8.41 8.41 1u88A1 HIS 31 HA -0.10 0.09 0.76 -0.75 4.63 4.62 1u88A1 HIS 31 HB2 0.01 0.10 0.00 -0.04 3.26 3.33 1u88A1 HIS 31 HB3 0.00 -0.07 0.29 -0.04 3.20 3.38 1u88A1 HIS 31 HD2 -0.38 0.11 -0.05 -0.04 6.97 6.60 1u88A1 HIS 31 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.72 1u88A1 LEU 32 H -0.03 0.13 0.05 -0.55 8.37 7.97 1u88A1 LEU 32 HA 0.11 0.48 0.96 -0.75 4.35 5.14 1u88A1 LEU 32 HB2 0.02 -0.06 -0.08 -0.04 1.64 1.48 1u88A1 LEU 32 HB3 0.13 -0.04 -0.04 -0.04 1.64 1.65 1u88A1 LEU 32 HG 0.08 0.04 -0.17 -0.04 1.64 1.55 1u88A1 LEU 32 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.70 1u88A1 LEU 32 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 1u88A1 TYR 33 H 0.21 0.27 0.02 -0.55 8.29 8.24 1u88A1 TYR 33 HA -0.01 0.10 0.62 -0.75 4.56 4.53 1u88A1 TYR 33 HB2 -0.55 -0.10 -0.13 -0.04 3.06 2.24 1u88A1 TYR 33 HB3 -0.23 -0.02 -0.15 -0.04 2.98 2.55 1u88A1 TYR 33 HD2 -0.25 0.00 -0.33 -0.04 7.15 6.54 1u88A1 TYR 33 HE2 -0.21 0.06 -0.21 -0.04 6.85 6.45 1u88A1 GLU 34 H 0.09 0.15 0.14 -0.55 8.60 8.44 1u88A1 GLU 34 HA 0.12 0.19 0.86 -0.75 4.29 4.71 1u88A1 GLU 34 HB2 -0.04 -0.06 0.12 -0.04 2.09 2.07 1u88A1 GLU 34 HB3 -0.10 0.08 0.13 -0.04 1.99 2.06 1u88A1 GLU 34 HG2 0.11 0.09 -0.13 -0.04 2.34 2.37 1u88A1 GLU 34 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 1u88A1 ARG 35 H -1.32 0.24 0.18 -0.55 8.46 7.00 1u88A1 ARG 35 HA -1.27 0.03 0.28 -0.75 4.34 2.62 1u88A1 ARG 35 HB2 -0.80 0.06 0.15 -0.04 1.90 1.27 1u88A1 ARG 35 HB3 -2.96 0.02 0.19 -0.04 1.80 -0.99 1u88A1 ARG 35 HG2 -0.59 -0.06 0.03 -0.04 1.67 1.00 1u88A1 ARG 35 HG3 -0.38 0.03 -0.19 -0.04 1.67 1.09 1u88A1 ARG 35 HD2 -0.46 0.04 0.05 -0.04 3.22 2.80 1u88A1 ARG 35 HD3 -0.22 0.03 -0.00 -0.04 3.22 2.99 1u88A1 ASP 36 H -0.16 0.03 -0.37 -0.55 8.40 7.35 1u88A1 ASP 36 HA -0.03 0.25 1.01 -0.75 4.63 5.10 1u88A1 ASP 36 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 1u88A1 ASP 36 HB3 -0.07 0.07 0.00 -0.04 2.70 2.65 1u88A1 GLU 37 H 0.04 0.25 0.24 -0.55 8.60 8.58 1u88A1 GLU 37 HA 0.10 0.03 0.36 -0.75 4.29 4.03 1u88A1 GLU 37 HB2 0.17 0.05 0.14 -0.04 2.09 2.42 1u88A1 GLU 37 HB3 0.16 -0.00 0.21 -0.04 1.99 2.32 1u88A1 GLU 37 HG2 0.04 0.06 0.12 -0.04 2.34 2.52 1u88A1 GLU 37 HG3 0.03 -0.03 0.18 -0.04 2.34 2.47 1u88A1 GLY 38 H 0.22 0.32 -1.16 -0.55 8.43 7.26 1u88A1 GLY 38 HA2 0.45 -0.00 0.22 -0.51 4.01 4.17 1u88A1 GLY 38 HA3 0.33 0.10 0.21 -0.51 4.01 4.14 1u88A1 ASP 39 H 0.14 0.14 -0.52 -0.55 8.40 7.61 1u88A1 ASP 39 HA 0.08 0.12 0.47 -0.75 4.63 4.55 1u88A1 ASP 39 HB2 0.06 0.05 -0.04 -0.04 2.71 2.74 1u88A1 ASP 39 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 1u88A1 LYS 40 H 0.14 0.13 0.02 -0.55 8.42 8.15 1u88A1 LYS 40 HA 0.12 0.06 0.28 -0.75 4.32 4.03 1u88A1 LYS 40 HB2 0.11 -0.03 0.14 -0.04 1.87 2.05 1u88A1 LYS 40 HB3 0.22 0.05 0.05 -0.04 1.79 2.07 1u88A1 LYS 40 HG2 0.21 0.01 -0.01 -0.04 1.46 1.62 1u88A1 LYS 40 HG3 0.11 -0.00 0.09 -0.04 1.46 1.62 1u88A1 LYS 40 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 1u88A1 LYS 40 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 1u88A1 LYS 40 HE2 0.11 0.02 -0.00 -0.04 2.99 3.07 1u88A1 LYS 40 HE3 0.07 -0.00 0.01 -0.04 2.99 3.02 1u88A1 TRP 41 H 0.31 0.24 -0.76 -0.55 7.97 7.21 1u88A1 TRP 41 HA -0.18 0.07 0.38 -0.75 4.62 4.13 1u88A1 TRP 41 HB2 -0.50 -0.03 -0.07 -0.04 3.23 2.59 1u88A1 TRP 41 HB3 -0.14 0.16 0.08 -0.04 3.23 3.28 1u88A1 TRP 41 HD1 -0.11 -0.02 -0.07 -0.04 7.22 6.99 1u88A1 TRP 41 HE1 -0.09 -0.02 -0.11 -0.04 10.20 9.94 1u88A1 TRP 41 HE3 -0.29 -0.00 0.02 -0.04 7.59 7.27 1u88A1 TRP 41 HZ2 -0.15 -0.09 -0.36 -0.04 7.44 6.80 1u88A1 TRP 41 HZ3 -0.29 0.05 -0.24 -0.04 7.13 6.60 1u88A1 TRP 41 HH2 -0.22 0.07 -0.16 -0.04 7.19 6.85 1u88A1 ARG 42 H -0.01 0.56 0.09 -0.55 8.46 8.55 1u88A1 ARG 42 HA -0.54 -0.04 0.27 -0.75 4.34 3.28 1u88A1 ARG 42 HB2 -0.02 0.06 0.18 -0.04 1.90 2.08 1u88A1 ARG 42 HB3 -0.06 -0.03 0.10 -0.04 1.80 1.77 1u88A1 ARG 42 HG2 -0.16 -0.03 0.06 -0.04 1.67 1.50 1u88A1 ARG 42 HG3 -0.09 0.03 0.11 -0.04 1.67 1.68 1u88A1 ARG 42 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 1u88A1 ARG 42 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1u88A1 ASN 43 H 0.02 -0.03 -1.93 -0.55 8.53 6.04 1u88A1 ASN 43 HA 0.01 0.06 0.58 -0.75 4.76 4.66 1u88A1 ASN 43 HB2 0.06 -0.02 -0.10 -0.04 2.88 2.78 1u88A1 ASN 43 HB3 0.10 0.27 0.25 -0.04 2.79 3.36 1u88A1 ASN 43 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 1u88A1 ASN 43 HD22 0.08 0.02 0.00 -0.04 7.74 7.80 1u88A1 LYS 44 H 0.11 0.52 0.23 -0.55 8.42 8.73 1u88A1 LYS 44 HA 0.04 0.06 0.46 -0.75 4.32 4.12 1u88A1 LYS 44 HB2 0.19 0.13 0.16 -0.04 1.87 2.31 1u88A1 LYS 44 HB3 0.10 -0.05 -0.00 -0.04 1.79 1.80 1u88A1 LYS 44 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 1u88A1 LYS 44 HG3 0.09 -0.00 0.02 -0.04 1.46 1.52 1u88A1 LYS 44 HD2 0.14 0.01 -0.02 -0.04 1.69 1.78 1u88A1 LYS 44 HD3 0.07 -0.00 -0.05 -0.04 1.68 1.66 1u88A1 LYS 44 HE2 0.06 0.03 -0.05 -0.04 2.99 2.98 1u88A1 LYS 44 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.98 1u88A1 LYS 45 H -0.32 0.56 -0.48 -0.55 8.42 7.62 1u88A1 LYS 45 HA -0.75 -0.04 0.17 -0.75 4.32 2.94 1u88A1 LYS 45 HB2 -1.51 0.02 -0.16 -0.04 1.87 0.18 1u88A1 LYS 45 HB3 -0.93 0.07 -0.11 -0.04 1.79 0.77 1u88A1 LYS 45 HG2 -1.36 0.01 -0.18 -0.04 1.46 -0.11 1u88A1 LYS 45 HG3 -1.45 -0.08 -0.15 -0.04 1.46 -0.27 1u88A1 LYS 45 HD2 -0.83 -0.05 -0.12 -0.04 1.69 0.64 1u88A1 LYS 45 HD3 -0.97 0.03 -0.10 -0.04 1.68 0.61 1u88A1 LYS 45 HE2 -0.52 0.03 -0.10 -0.04 2.99 2.36 1u88A1 LYS 45 HE3 -0.29 -0.04 -0.22 -0.04 2.99 2.41 1u88A1 PHE 46 H 0.08 0.22 -0.52 -0.55 8.34 7.57 1u88A1 PHE 46 HA -0.09 0.19 0.99 -0.75 4.62 4.95 1u88A1 PHE 46 HB2 -0.09 0.03 0.02 -0.04 3.15 3.07 1u88A1 PHE 46 HB3 -0.09 0.00 0.15 -0.04 3.06 3.09 1u88A1 PHE 46 HD2 -0.14 0.08 -0.05 -0.04 7.28 7.13 1u88A1 PHE 46 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.17 1u88A1 PHE 46 HZ -0.15 -0.03 -0.04 -0.04 7.32 7.06 1u88A1 GLU 47 H 0.00 0.86 0.02 -0.55 8.60 8.93 1u88A1 GLU 47 HA 0.03 0.20 0.91 -0.75 4.29 4.68 1u88A1 GLU 47 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1u88A1 GLU 47 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 1u88A1 GLU 47 HG2 0.04 0.02 -0.12 -0.04 2.34 2.24 1u88A1 GLU 47 HG3 0.03 -0.00 -0.05 -0.04 2.34 2.28 1u88A1 LEU 48 H -0.04 0.18 -0.03 -0.55 8.37 7.94 1u88A1 LEU 48 HA -0.03 0.17 0.53 -0.75 4.35 4.26 1u88A1 LEU 48 HB2 -0.14 -0.02 -0.04 -0.04 1.64 1.40 1u88A1 LEU 48 HB3 -0.15 0.04 -0.06 -0.04 1.64 1.43 1u88A1 LEU 48 HG -0.06 0.08 -0.03 -0.04 1.64 1.59 1u88A1 LEU 48 HD13 -0.45 -0.00 -0.12 -0.04 0.93 0.31 1u88A1 LEU 48 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.73 1u88A1 GLY 49 H -0.03 0.03 -0.21 -0.55 8.43 7.68 1u88A1 GLY 49 HA2 -0.01 0.02 0.15 -0.51 4.01 3.67 1u88A1 GLY 49 HA3 -0.02 0.22 0.76 -0.51 4.01 4.47 1u88A1 LEU 50 H -0.04 0.04 -0.01 -0.55 8.37 7.81 1u88A1 LEU 50 HA 0.02 0.22 0.71 -0.75 4.35 4.54 1u88A1 LEU 50 HB2 -0.02 0.02 -0.10 -0.04 1.64 1.51 1u88A1 LEU 50 HB3 0.05 -0.00 -0.24 -0.04 1.64 1.41 1u88A1 LEU 50 HG -0.09 -0.14 -0.23 -0.04 1.64 1.14 1u88A1 LEU 50 HD13 -0.11 0.03 -0.11 -0.04 0.93 0.70 1u88A1 LEU 50 HD23 -0.03 0.06 -0.38 -0.04 0.89 0.49 1u88A1 GLU 51 H 0.06 0.23 0.13 -0.55 8.60 8.46 1u88A1 GLU 51 HA -0.14 0.07 0.38 -0.75 4.29 3.84 1u88A1 GLU 51 HB2 0.29 -0.05 0.14 -0.04 2.09 2.44 1u88A1 GLU 51 HB3 -0.29 -0.01 0.04 -0.04 1.99 1.69 1u88A1 GLU 51 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1u88A1 GLU 51 HG3 0.10 0.01 0.10 -0.04 2.34 2.51 1u88A1 PHE 52 H 0.27 0.05 -0.21 -0.55 8.34 7.89 1u88A1 PHE 52 HA 0.02 0.27 0.90 -0.75 4.62 5.06 1u88A1 PHE 52 HB2 0.03 -0.01 0.14 -0.04 3.15 3.28 1u88A1 PHE 52 HB3 0.03 0.02 -0.01 -0.04 3.06 3.06 1u88A1 PHE 52 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.21 1u88A1 PHE 52 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1u88A1 PHE 52 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1u88A1 PRO 53 HA 0.02 -0.02 0.34 -0.51 4.44 4.27 1u88A1 PRO 53 HB2 -0.39 -0.08 0.05 -0.04 2.28 1.82 1u88A1 PRO 53 HB3 -0.55 0.21 0.04 -0.04 2.02 1.69 1u88A1 PRO 53 HG2 -0.22 -0.03 0.02 -0.04 2.03 1.76 1u88A1 PRO 53 HG3 -0.16 0.10 0.06 -0.04 2.03 2.00 1u88A1 PRO 53 HD2 -0.03 0.02 0.11 -0.04 3.68 3.74 1u88A1 PRO 53 HD3 -0.08 0.42 -0.18 -0.04 3.65 3.77 1u88A1 ASN 54 H 0.25 0.33 0.22 -0.55 8.53 8.78 1u88A1 ASN 54 HA 0.32 0.01 0.42 -0.75 4.76 4.76 1u88A1 ASN 54 HB2 0.16 0.18 -0.56 -0.04 2.88 2.62 1u88A1 ASN 54 HB3 0.16 -0.05 -0.20 -0.04 2.79 2.66 1u88A1 ASN 54 HD21 0.11 -0.07 0.00 -0.04 7.03 7.03 1u88A1 ASN 54 HD22 0.11 0.04 -0.08 -0.04 7.74 7.77 1u88A1 LEU 55 H 0.24 0.20 0.14 -0.55 8.37 8.40 1u88A1 LEU 55 HA -0.05 0.15 0.73 -0.75 4.35 4.43 1u88A1 LEU 55 HB2 -0.15 -0.02 0.07 -0.04 1.64 1.50 1u88A1 LEU 55 HB3 -0.46 -0.08 0.00 -0.04 1.64 1.06 1u88A1 LEU 55 HG -1.88 0.03 -0.27 -0.04 1.64 -0.52 1u88A1 LEU 55 HD13 -2.42 -0.03 -0.13 -0.04 0.93 -1.68 1u88A1 LEU 55 HD23 -0.92 0.02 -0.15 -0.04 0.89 -0.20 1u88A1 PRO 56 HA 0.01 0.11 0.46 -0.51 4.44 4.51 1u88A1 PRO 56 HB2 -0.03 0.13 0.12 -0.04 2.28 2.46 1u88A1 PRO 56 HB3 0.22 -0.07 0.21 -0.04 2.02 2.34 1u88A1 PRO 56 HG2 0.01 -0.05 -0.05 -0.04 2.03 1.89 1u88A1 PRO 56 HG3 -0.22 0.01 -0.03 -0.04 2.03 1.75 1u88A1 PRO 56 HD2 0.16 -0.01 0.40 -0.04 3.68 4.19 1u88A1 PRO 56 HD3 0.41 0.01 0.16 -0.04 3.65 4.18 1u88A1 TYR 57 H -0.32 0.44 0.34 -0.55 8.29 8.20 1u88A1 TYR 57 HA 0.06 0.17 0.97 -0.75 4.56 5.01 1u88A1 TYR 57 HB2 0.03 0.10 0.03 -0.04 3.06 3.18 1u88A1 TYR 57 HB3 -0.01 0.14 -0.06 -0.04 2.98 3.01 1u88A1 TYR 57 HD2 -0.21 0.04 -0.32 -0.04 7.15 6.62 1u88A1 TYR 57 HE2 -0.28 0.02 -0.16 -0.04 6.85 6.39 1u88A1 TYR 58 H 0.28 0.75 0.30 -0.55 8.29 9.07 1u88A1 TYR 58 HA 0.11 0.29 1.02 -0.75 4.56 5.22 1u88A1 TYR 58 HB2 0.04 -0.05 -0.17 -0.04 3.06 2.84 1u88A1 TYR 58 HB3 0.03 -0.11 0.00 -0.04 2.98 2.86 1u88A1 TYR 58 HD2 0.03 -0.04 -0.13 -0.04 7.15 6.97 1u88A1 TYR 58 HE2 0.25 -0.01 -0.13 -0.04 6.85 6.92 1u88A1 ILE 59 H -0.29 0.38 0.13 -0.55 8.25 7.92 1u88A1 ILE 59 HA -0.09 0.22 0.97 -0.75 4.18 4.52 1u88A1 ILE 59 HB 0.03 -0.01 0.15 -0.04 1.89 2.02 1u88A1 ILE 59 HG12 0.00 0.03 0.04 -0.04 1.49 1.52 1u88A1 ILE 59 HG13 0.12 -0.12 -0.56 -0.04 1.21 0.61 1u88A1 ILE 59 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1u88A1 ILE 59 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 1u88A1 ASP 60 H -0.12 0.47 0.07 -0.55 8.40 8.27 1u88A1 ASP 60 HA -0.09 0.19 0.64 -0.75 4.63 4.61 1u88A1 ASP 60 HB2 0.02 0.07 0.15 -0.04 2.71 2.92 1u88A1 ASP 60 HB3 -0.09 -0.03 -0.05 -0.04 2.70 2.48 1u88A1 GLY 61 H 0.02 0.10 0.09 -0.55 8.43 8.09 1u88A1 GLY 61 HA2 -0.00 0.18 0.53 -0.51 4.01 4.20 1u88A1 GLY 61 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 1u88A1 ASP 62 H 0.03 0.03 0.08 -0.55 8.40 8.00 1u88A1 ASP 62 HA 0.02 0.05 0.31 -0.75 4.63 4.25 1u88A1 ASP 62 HB2 0.06 -0.12 0.11 -0.04 2.71 2.71 1u88A1 ASP 62 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 1u88A1 VAL 63 H -0.04 -0.03 -0.15 -0.55 8.24 7.47 1u88A1 VAL 63 HA -0.03 0.34 1.10 -0.75 4.13 4.79 1u88A1 VAL 63 HB -0.13 -0.01 -0.12 -0.04 2.12 1.82 1u88A1 VAL 63 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 1u88A1 VAL 63 HG23 -0.36 -0.03 -0.08 -0.04 0.95 0.45 1u88A1 LYS 64 H -0.01 0.18 0.02 -0.55 8.42 8.05 1u88A1 LYS 64 HA 0.01 0.24 0.85 -0.75 4.32 4.66 1u88A1 LYS 64 HB2 0.01 -0.03 0.20 -0.04 1.87 2.01 1u88A1 LYS 64 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 1u88A1 LYS 64 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.46 1u88A1 LYS 64 HG3 -0.01 -0.04 -0.45 -0.04 1.46 0.92 1u88A1 LYS 64 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 1u88A1 LYS 64 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1u88A1 LYS 64 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1u88A1 LYS 64 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1u88A1 LEU 65 H 0.09 0.74 0.24 -0.55 8.37 8.89 1u88A1 LEU 65 HA 0.07 0.22 1.11 -0.75 4.35 4.99 1u88A1 LEU 65 HB2 0.10 -0.02 -0.06 -0.04 1.64 1.62 1u88A1 LEU 65 HB3 0.04 -0.04 -0.13 -0.04 1.64 1.47 1u88A1 LEU 65 HG -0.09 -0.06 -0.21 -0.04 1.64 1.24 1u88A1 LEU 65 HD13 -0.15 0.00 -0.13 -0.04 0.93 0.62 1u88A1 LEU 65 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 1u88A1 THR 66 H 0.08 0.25 0.08 -0.55 8.28 8.14 1u88A1 THR 66 HA 0.13 0.17 0.70 -0.75 4.39 4.64 1u88A1 THR 66 HB 0.15 0.03 -0.06 -0.04 4.32 4.40 1u88A1 THR 66 HG23 0.19 0.04 -0.05 -0.04 1.22 1.35 1u88A1 GLN 67 H 0.07 0.25 -0.20 -0.55 8.47 8.05 1u88A1 GLN 67 HA 0.04 0.06 0.31 -0.75 4.36 4.02 1u88A1 GLN 67 HB2 -0.01 0.12 -0.13 -0.04 2.15 2.09 1u88A1 GLN 67 HB3 -0.01 -0.25 0.08 -0.04 2.02 1.80 1u88A1 GLN 67 HG2 -0.06 0.27 0.21 -0.04 2.40 2.78 1u88A1 GLN 67 HG3 -0.09 -0.04 0.10 -0.04 2.39 2.33 1u88A1 GLN 67 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 1u88A1 GLN 67 HE22 0.01 0.11 -0.04 -0.04 7.69 7.73 1u88A1 SER 68 H 0.05 0.24 0.08 -0.55 8.46 8.29 1u88A1 SER 68 HA -0.03 0.10 0.29 -0.75 4.49 4.10 1u88A1 SER 68 HB2 -0.05 0.15 0.03 -0.04 3.95 4.04 1u88A1 SER 68 HB3 0.00 0.05 0.15 -0.04 3.93 4.09 1u88A1 MET 69 H 0.02 0.11 -0.18 -0.55 8.47 7.87 1u88A1 MET 69 HA -0.02 0.08 0.54 -0.75 4.52 4.37 1u88A1 MET 69 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 1u88A1 MET 69 HB3 0.02 0.03 -0.00 -0.04 2.03 2.04 1u88A1 MET 69 HG2 0.04 -0.03 0.03 -0.04 2.63 2.63 1u88A1 MET 69 HG3 0.05 0.06 -0.00 -0.04 2.56 2.63 1u88A1 MET 69 HE3 0.07 0.01 -0.06 -0.04 2.10 2.08 1u88A1 ALA 70 H -0.00 0.14 -0.08 -0.55 8.40 7.91 1u88A1 ALA 70 HA 0.00 0.02 0.24 -0.75 4.34 3.84 1u88A1 ALA 70 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 1u88A1 ILE 71 H -0.03 0.19 -1.27 -0.55 8.25 6.59 1u88A1 ILE 71 HA -0.03 0.13 0.62 -0.75 4.18 4.15 1u88A1 ILE 71 HB -0.08 0.19 -0.08 -0.04 1.89 1.87 1u88A1 ILE 71 HG12 0.05 -0.05 -0.43 -0.04 1.49 1.01 1u88A1 ILE 71 HG13 0.00 0.34 -0.43 -0.04 1.21 1.08 1u88A1 ILE 71 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.57 1u88A1 ILE 71 HD13 0.04 -0.10 -0.46 -0.04 0.88 0.32 1u88A1 ILE 72 H -0.08 0.49 0.22 -0.55 8.25 8.33 1u88A1 ILE 72 HA -0.18 0.16 0.81 -0.75 4.18 4.21 1u88A1 ILE 72 HB -0.10 0.10 0.14 -0.04 1.89 1.99 1u88A1 ILE 72 HG12 -0.13 -0.05 0.01 -0.04 1.49 1.27 1u88A1 ILE 72 HG13 -0.14 0.04 0.06 -0.04 1.21 1.13 1u88A1 ILE 72 HG23 -0.14 -0.01 -0.04 -0.04 0.93 0.70 1u88A1 ILE 72 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 1u88A1 ARG 73 H -0.11 0.73 0.12 -0.55 8.46 8.65 1u88A1 ARG 73 HA -0.34 -0.00 0.24 -0.75 4.34 3.48 1u88A1 ARG 73 HB2 -0.03 0.06 -0.12 -0.04 1.90 1.76 1u88A1 ARG 73 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 1u88A1 ARG 73 HG2 -0.13 -0.02 -0.03 -0.04 1.67 1.45 1u88A1 ARG 73 HG3 -0.06 -0.02 -0.04 -0.04 1.67 1.50 1u88A1 ARG 73 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 1u88A1 ARG 73 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.05 1u88A1 TYR 74 H -0.01 0.01 -1.47 -0.55 8.29 6.27 1u88A1 TYR 74 HA -0.03 0.15 0.66 -0.75 4.56 4.59 1u88A1 TYR 74 HB2 -0.02 0.18 -0.02 -0.04 3.06 3.15 1u88A1 TYR 74 HB3 -0.11 0.04 -0.01 -0.04 2.98 2.86 1u88A1 TYR 74 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 1u88A1 TYR 74 HE2 0.18 0.01 -0.09 -0.04 6.85 6.90 1u88A1 ILE 75 H -0.09 0.29 -0.08 -0.55 8.25 7.82 1u88A1 ILE 75 HA -0.23 0.05 0.30 -0.75 4.18 3.55 1u88A1 ILE 75 HB -0.20 -0.02 0.16 -0.04 1.89 1.78 1u88A1 ILE 75 HG12 -0.25 -0.01 0.03 -0.04 1.49 1.22 1u88A1 ILE 75 HG13 -0.25 -0.03 0.14 -0.04 1.21 1.02 1u88A1 ILE 75 HG23 -0.19 0.01 -0.19 -0.04 0.93 0.51 1u88A1 ILE 75 HD13 -0.48 -0.01 0.07 -0.04 0.88 0.42 1u88A1 ALA 76 H -0.18 0.52 -0.20 -0.55 8.40 7.99 1u88A1 ALA 76 HA -0.09 0.13 0.33 -0.75 4.34 3.95 1u88A1 ALA 76 HB3 -0.13 -0.04 -0.08 -0.04 1.41 1.11 1u88A1 ASP 77 H -0.11 0.15 -0.48 -0.55 8.40 7.40 1u88A1 ASP 77 HA -0.02 -0.24 0.15 -0.75 4.63 3.77 1u88A1 ASP 77 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1u88A1 ASP 77 HB3 -0.06 0.10 0.08 -0.04 2.70 2.78 1u88A1 LYS 78 H -0.19 0.59 -0.58 -0.55 8.42 7.68 1u88A1 LYS 78 HA -0.14 -0.05 0.42 -0.75 4.32 3.80 1u88A1 LYS 78 HB2 -0.11 0.23 0.11 -0.04 1.87 2.05 1u88A1 LYS 78 HB3 -0.19 -0.03 -0.04 -0.04 1.79 1.49 1u88A1 LYS 78 HG2 -0.83 -0.01 -0.09 -0.04 1.46 0.48 1u88A1 LYS 78 HG3 -0.34 -0.04 -0.05 -0.04 1.46 0.99 1u88A1 LYS 78 HD2 -0.13 0.01 0.02 -0.04 1.69 1.55 1u88A1 LYS 78 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 1u88A1 LYS 78 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.04 1u88A1 LYS 78 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.01 1u88A1 HIS 79 H 0.32 0.46 -0.11 -0.55 8.41 8.53 1u88A1 HIS 79 HA -0.04 0.07 0.67 -0.75 4.63 4.57 1u88A1 HIS 79 HB2 -0.03 0.01 0.20 -0.04 3.26 3.40 1u88A1 HIS 79 HB3 -0.03 -0.03 0.06 -0.04 3.20 3.16 1u88A1 HIS 79 HD2 -0.05 -0.00 0.01 -0.04 6.97 6.88 1u88A1 HIS 79 HE1 -0.08 -0.05 0.01 -0.04 7.75 7.59 1u88A1 ASN 80 H 0.01 0.33 -0.12 -0.55 8.53 8.19 1u88A1 ASN 80 HA 0.02 -0.08 0.25 -0.75 4.76 4.18 1u88A1 ASN 80 HB2 0.00 0.03 0.09 -0.04 2.88 2.97 1u88A1 ASN 80 HB3 0.00 -0.05 0.12 -0.04 2.79 2.82 1u88A1 ASN 80 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.99 1u88A1 ASN 80 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1u88A1 MET 81 H 0.03 -0.04 -0.15 -0.55 8.47 7.77 1u88A1 MET 81 HA 0.04 0.18 0.78 -0.75 4.52 4.77 1u88A1 MET 81 HB2 0.06 -0.11 -0.14 -0.04 2.15 1.93 1u88A1 MET 81 HB3 0.08 -0.14 0.06 -0.04 2.03 1.99 1u88A1 MET 81 HG2 0.08 -0.02 0.02 -0.04 2.63 2.67 1u88A1 MET 81 HG3 0.06 0.58 -0.01 -0.04 2.56 3.15 1u88A1 MET 81 HE3 0.25 0.01 -0.02 -0.04 2.10 2.30 1u88A1 LEU 82 H 0.04 -0.01 -0.03 -0.55 8.37 7.82 1u88A1 LEU 82 HA 0.10 0.08 0.49 -0.75 4.35 4.27 1u88A1 LEU 82 HB2 0.03 -0.01 0.03 -0.04 1.64 1.64 1u88A1 LEU 82 HB3 0.04 0.10 -0.05 -0.04 1.64 1.68 1u88A1 LEU 82 HG 0.02 -0.09 -0.08 -0.04 1.64 1.45 1u88A1 LEU 82 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 1u88A1 LEU 82 HD23 0.10 -0.01 0.05 -0.04 0.89 1.00 1u88A1 GLY 83 H 0.02 0.04 -0.46 -0.55 8.43 7.49 1u88A1 GLY 83 HA2 0.01 0.00 0.20 -0.51 4.01 3.72 1u88A1 GLY 83 HA3 0.02 0.17 0.44 -0.51 4.01 4.13 1u88A1 GLY 84 H 0.01 0.19 -0.03 -0.55 8.43 8.05 1u88A1 GLY 84 HA2 0.01 0.17 0.68 -0.51 4.01 4.35 1u88A1 GLY 84 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1u88A1 CYS 85 H 0.01 0.31 -0.29 -0.55 8.50 7.98 1u88A1 CYS 85 HA 0.01 0.11 0.31 -0.75 4.58 4.25 1u88A1 CYS 85 HB2 0.00 -0.04 0.06 -0.04 2.97 2.95 1u88A1 CYS 85 HB3 0.00 0.40 0.47 -0.04 2.97 3.80 1u88A1 PRO 86 HA 0.01 0.07 0.38 -0.51 4.44 4.39 1u88A1 PRO 86 HB2 0.01 -0.05 0.11 -0.04 2.28 2.30 1u88A1 PRO 86 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1u88A1 PRO 86 HG2 0.01 0.09 0.08 -0.04 2.03 2.16 1u88A1 PRO 86 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 1u88A1 PRO 86 HD2 0.01 0.15 0.14 -0.04 3.68 3.93 1u88A1 PRO 86 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1u88A1 LYS 87 H 0.01 0.12 -0.08 -0.55 8.42 7.91 1u88A1 LYS 87 HA 0.00 0.05 0.39 -0.75 4.32 4.02 1u88A1 LYS 87 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1u88A1 LYS 87 HB3 0.00 -0.04 0.15 -0.04 1.79 1.87 1u88A1 LYS 87 HG2 0.00 0.02 -0.19 -0.04 1.46 1.25 1u88A1 LYS 87 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 1u88A1 LYS 87 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1u88A1 LYS 87 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1u88A1 LYS 87 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1u88A1 LYS 87 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1u88A1 GLU 88 H 0.01 0.16 0.02 -0.55 8.60 8.24 1u88A1 GLU 88 HA 0.00 0.01 0.32 -0.75 4.29 3.88 1u88A1 GLU 88 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 1u88A1 GLU 88 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 1u88A1 GLU 88 HG2 0.01 0.05 -0.24 -0.04 2.34 2.12 1u88A1 GLU 88 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1u88A1 ARG 89 H 0.01 0.31 -0.65 -0.55 8.46 7.59 1u88A1 ARG 89 HA 0.03 0.27 0.54 -0.75 4.34 4.42 1u88A1 ARG 89 HB2 0.02 0.07 0.03 -0.04 1.90 1.98 1u88A1 ARG 89 HB3 0.02 -0.06 0.00 -0.04 1.80 1.73 1u88A1 ARG 89 HG2 0.02 0.44 0.00 -0.04 1.67 2.10 1u88A1 ARG 89 HG3 0.01 -0.34 -0.40 -0.04 1.67 0.90 1u88A1 ARG 89 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 1u88A1 ARG 89 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1u88A1 ALA 90 H 0.01 0.82 0.19 -0.55 8.40 8.88 1u88A1 ALA 90 HA 0.02 -0.01 0.55 -0.75 4.34 4.15 1u88A1 ALA 90 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1u88A1 GLU 91 H 0.01 0.56 -0.27 -0.55 8.60 8.35 1u88A1 GLU 91 HA -0.00 0.01 0.38 -0.75 4.29 3.92 1u88A1 GLU 91 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 1u88A1 GLU 91 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 1u88A1 GLU 91 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1u88A1 GLU 91 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1u88A1 ILE 92 H 0.01 0.45 -0.25 -0.55 8.25 7.91 1u88A1 ILE 92 HA -0.04 0.07 0.59 -0.75 4.18 4.05 1u88A1 ILE 92 HB 0.03 0.16 0.15 -0.04 1.89 2.19 1u88A1 ILE 92 HG12 -0.04 -0.09 0.01 -0.04 1.49 1.33 1u88A1 ILE 92 HG13 0.00 0.24 0.09 -0.04 1.21 1.51 1u88A1 ILE 92 HG23 -0.15 -0.05 -0.05 -0.04 0.93 0.65 1u88A1 ILE 92 HD13 0.04 0.03 0.02 -0.04 0.88 0.93 1u88A1 SER 93 H 0.02 0.43 -0.10 -0.55 8.46 8.26 1u88A1 SER 93 HA 0.04 -0.03 0.39 -0.75 4.49 4.14 1u88A1 SER 93 HB2 0.02 0.20 0.20 -0.04 3.95 4.33 1u88A1 SER 93 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 1u88A1 MET 94 H 0.01 0.34 -0.57 -0.55 8.47 7.71 1u88A1 MET 94 HA 0.01 0.06 0.54 -0.75 4.52 4.37 1u88A1 MET 94 HB2 0.00 0.14 0.09 -0.04 2.15 2.34 1u88A1 MET 94 HB3 -0.01 0.11 -0.01 -0.04 2.03 2.09 1u88A1 MET 94 HG2 -0.01 -0.06 0.07 -0.04 2.63 2.59 1u88A1 MET 94 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.52 1u88A1 MET 94 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1u88A1 LEU 95 H 0.00 0.31 -0.29 -0.55 8.37 7.85 1u88A1 LEU 95 HA 0.07 0.07 0.53 -0.75 4.35 4.27 1u88A1 LEU 95 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 1u88A1 LEU 95 HB3 0.03 -0.13 0.10 -0.04 1.64 1.61 1u88A1 LEU 95 HG 0.00 0.16 0.11 -0.04 1.64 1.87 1u88A1 LEU 95 HD13 -0.03 -0.06 -0.06 -0.04 0.93 0.75 1u88A1 LEU 95 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1u88A1 GLU 96 H 0.01 0.27 -0.47 -0.55 8.60 7.86 1u88A1 GLU 96 HA -0.00 0.02 0.57 -0.75 4.29 4.12 1u88A1 GLU 96 HB2 0.03 0.14 0.17 -0.04 2.09 2.40 1u88A1 GLU 96 HB3 0.05 0.03 0.06 -0.04 1.99 2.08 1u88A1 GLU 96 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.31 1u88A1 GLU 96 HG3 0.05 -0.04 -0.06 -0.04 2.34 2.25 1u88A1 GLY 97 H 0.04 0.55 0.04 -0.55 8.43 8.51 1u88A1 GLY 97 HA2 0.05 0.00 0.29 -0.51 4.01 3.85 1u88A1 GLY 97 HA3 0.04 0.13 0.30 -0.51 4.01 3.97 1u88A1 ALA 98 H 0.06 0.26 -0.58 -0.55 8.40 7.59 1u88A1 ALA 98 HA 0.07 0.09 0.50 -0.75 4.34 4.24 1u88A1 ALA 98 HB3 0.10 0.04 0.04 -0.04 1.41 1.55 1u88A1 VAL 99 H 0.11 0.36 -0.16 -0.55 8.24 8.01 1u88A1 VAL 99 HA 0.04 0.01 0.33 -0.75 4.13 3.76 1u88A1 VAL 99 HB -0.02 0.13 0.10 -0.04 2.12 2.29 1u88A1 VAL 99 HG13 -0.08 -0.08 -0.29 -0.04 0.97 0.48 1u88A1 VAL 99 HG23 -0.10 0.03 0.10 -0.04 0.95 0.94 1u88A1 LEU 100 H -0.00 0.31 -0.94 -0.55 8.37 7.18 1u88A1 LEU 100 HA -0.28 0.09 0.76 -0.75 4.35 4.17 1u88A1 LEU 100 HB2 -0.04 0.14 -0.02 -0.04 1.64 1.67 1u88A1 LEU 100 HB3 -0.47 -0.05 0.09 -0.04 1.64 1.17 1u88A1 LEU 100 HG -0.07 0.16 -0.14 -0.04 1.64 1.55 1u88A1 LEU 100 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.75 1u88A1 LEU 100 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.53 1u88A1 ASP 101 H 0.04 0.79 -0.05 -0.55 8.40 8.63 1u88A1 ASP 101 HA 0.14 0.09 0.69 -0.75 4.63 4.81 1u88A1 ASP 101 HB2 0.08 0.25 0.31 -0.04 2.71 3.31 1u88A1 ASP 101 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.70 1u88A1 ILE 102 H 0.06 0.27 -0.01 -0.55 8.25 8.02 1u88A1 ILE 102 HA 0.19 0.13 0.52 -0.75 4.18 4.26 1u88A1 ILE 102 HB 0.04 0.08 -0.01 -0.04 1.89 1.96 1u88A1 ILE 102 HG12 0.14 0.00 -0.05 -0.04 1.49 1.54 1u88A1 ILE 102 HG13 0.14 0.12 0.03 -0.04 1.21 1.46 1u88A1 ILE 102 HG23 0.12 0.01 0.00 -0.04 0.93 1.01 1u88A1 ILE 102 HD13 0.27 -0.00 -0.10 -0.04 0.88 1.00 1u88A1 ARG 103 H -0.05 0.09 -0.32 -0.55 8.46 7.63 1u88A1 ARG 103 HA -0.07 0.15 0.51 -0.75 4.34 4.18 1u88A1 ARG 103 HB2 -0.15 0.46 0.35 -0.04 1.90 2.51 1u88A1 ARG 103 HB3 -0.37 -0.03 0.03 -0.04 1.80 1.39 1u88A1 ARG 103 HG2 -0.10 0.03 0.09 -0.04 1.67 1.64 1u88A1 ARG 103 HG3 -0.16 -0.01 0.03 -0.04 1.67 1.49 1u88A1 ARG 103 HD2 -0.12 -0.08 0.07 -0.04 3.22 3.05 1u88A1 ARG 103 HD3 -0.09 -0.00 0.20 -0.04 3.22 3.28 1u88A1 TYR 104 H -0.03 0.31 -0.44 -0.55 8.29 7.58 1u88A1 TYR 104 HA -0.02 0.05 0.70 -0.75 4.56 4.53 1u88A1 TYR 104 HB2 0.02 0.18 0.21 -0.04 3.06 3.43 1u88A1 TYR 104 HB3 0.01 -0.07 0.06 -0.04 2.98 2.93 1u88A1 TYR 104 HD2 0.01 -0.00 0.06 -0.04 7.15 7.17 1u88A1 TYR 104 HE2 0.01 -0.03 0.00 -0.04 6.85 6.79 1u88A1 GLY 105 H 0.09 0.28 -0.49 -0.55 8.43 7.76 1u88A1 GLY 105 HA2 0.01 0.00 0.29 -0.51 4.01 3.80 1u88A1 GLY 105 HA3 0.04 0.15 0.28 -0.51 4.01 3.97 1u88A1 VAL 106 H -0.09 -0.01 -1.12 -0.55 8.24 6.47 1u88A1 VAL 106 HA -0.34 0.17 0.77 -0.75 4.13 3.98 1u88A1 VAL 106 HB -0.13 0.06 0.04 -0.04 2.12 2.05 1u88A1 VAL 106 HG13 -0.18 -0.01 -0.12 -0.04 0.97 0.62 1u88A1 VAL 106 HG23 -0.17 0.05 -0.14 -0.04 0.95 0.65 1u88A1 SER 107 H -0.03 0.24 0.03 -0.55 8.46 8.15 1u88A1 SER 107 HA -0.03 -0.01 0.33 -0.75 4.49 4.03 1u88A1 SER 107 HB2 0.19 0.03 0.23 -0.04 3.95 4.36 1u88A1 SER 107 HB3 0.14 -0.04 0.09 -0.04 3.93 4.07 1u88A1 ARG 108 H 0.03 0.62 -0.13 -0.55 8.46 8.42 1u88A1 ARG 108 HA 0.04 0.02 0.37 -0.75 4.34 4.01 1u88A1 ARG 108 HB2 0.01 -0.01 0.04 -0.04 1.90 1.89 1u88A1 ARG 108 HB3 0.02 0.01 -0.04 -0.04 1.80 1.75 1u88A1 ARG 108 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 1u88A1 ARG 108 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1u88A1 ARG 108 HD2 0.06 0.09 -0.28 -0.04 3.22 3.04 1u88A1 ARG 108 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 1u88A1 ILE 109 H -0.01 0.20 -0.13 -0.55 8.25 7.77 1u88A1 ILE 109 HA 0.06 0.04 0.50 -0.75 4.18 4.03 1u88A1 ILE 109 HB 0.15 0.05 0.01 -0.04 1.89 2.06 1u88A1 ILE 109 HG12 -0.06 0.05 -0.01 -0.04 1.49 1.43 1u88A1 ILE 109 HG13 0.06 0.06 -0.31 -0.04 1.21 0.98 1u88A1 ILE 109 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.91 1u88A1 ILE 109 HD13 0.21 -0.01 -0.03 -0.04 0.88 1.01 1u88A1 ALA 110 H -0.07 0.74 -0.28 -0.55 8.40 8.24 1u88A1 ALA 110 HA -0.34 -0.03 0.28 -0.75 4.34 3.50 1u88A1 ALA 110 HB3 -0.30 0.01 -0.06 -0.04 1.41 1.02 1u88A1 TYR 111 H 0.07 0.17 -0.90 -0.55 8.29 7.08 1u88A1 TYR 111 HA -0.05 -0.02 0.96 -0.75 4.56 4.70 1u88A1 TYR 111 HB2 -0.04 0.20 0.16 -0.04 3.06 3.34 1u88A1 TYR 111 HB3 -0.03 -0.04 0.01 -0.04 2.98 2.88 1u88A1 TYR 111 HD2 -0.06 0.21 0.05 -0.04 7.15 7.32 1u88A1 TYR 111 HE2 -0.11 -0.06 0.07 -0.04 6.85 6.71 1u88A1 SER 112 H 0.12 0.32 0.20 -0.55 8.46 8.55 1u88A1 SER 112 HA 0.07 -0.03 0.30 -0.75 4.49 4.08 1u88A1 SER 112 HB2 0.06 0.10 0.10 -0.04 3.95 4.17 1u88A1 SER 112 HB3 0.07 -0.03 0.18 -0.04 3.93 4.11 1u88A1 LYS 113 H 0.08 0.85 0.80 -0.55 8.42 9.59 1u88A1 LYS 113 HA 0.06 0.04 0.34 -0.75 4.32 4.01 1u88A1 LYS 113 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.85 1u88A1 LYS 113 HB3 0.05 -0.05 0.18 -0.04 1.79 1.93 1u88A1 LYS 113 HG2 0.05 0.06 0.10 -0.04 1.46 1.63 1u88A1 LYS 113 HG3 0.04 0.01 0.08 -0.04 1.46 1.55 1u88A1 LYS 113 HD2 0.05 -0.14 0.15 -0.04 1.69 1.70 1u88A1 LYS 113 HD3 0.06 0.08 0.01 -0.04 1.68 1.78 1u88A1 LYS 113 HE2 0.04 0.05 0.04 -0.04 2.99 3.08 1u88A1 LYS 113 HE3 0.04 0.00 0.05 -0.04 2.99 3.04 1u88A1 ASP 114 H 0.06 0.09 0.16 -0.55 8.40 8.15 1u88A1 ASP 114 HA 0.08 -0.06 0.39 -0.75 4.63 4.28 1u88A1 ASP 114 HB2 0.03 -0.09 0.12 -0.04 2.71 2.73 1u88A1 ASP 114 HB3 0.04 0.02 0.18 -0.04 2.70 2.90 1u88A1 PHE 115 H 0.21 0.05 0.15 -0.55 8.34 8.19 1u88A1 PHE 115 HA 0.01 0.16 0.49 -0.75 4.62 4.52 1u88A1 PHE 115 HB2 -0.01 0.15 0.07 -0.04 3.15 3.33 1u88A1 PHE 115 HB3 0.01 -0.09 0.18 -0.04 3.06 3.12 1u88A1 PHE 115 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 1u88A1 PHE 115 HE2 0.01 0.04 -0.00 -0.04 7.38 7.38 1u88A1 PHE 115 HZ 0.05 0.05 0.01 -0.04 7.32 7.39 1u88A1 GLU 116 H 0.02 0.11 0.05 -0.55 8.60 8.24 1u88A1 GLU 116 HA -0.47 0.08 0.36 -0.75 4.29 3.51 1u88A1 GLU 116 HB2 -0.05 0.00 0.02 -0.04 2.09 2.02 1u88A1 GLU 116 HB3 -0.07 0.07 0.07 -0.04 1.99 2.01 1u88A1 GLU 116 HG2 0.05 -0.13 0.12 -0.04 2.34 2.34 1u88A1 GLU 116 HG3 0.03 0.06 0.06 -0.04 2.34 2.44 1u88A1 THR 117 H -0.06 0.06 -0.31 -0.55 8.28 7.43 1u88A1 THR 117 HA -0.05 0.05 0.40 -0.75 4.39 4.04 1u88A1 THR 117 HB -0.01 0.12 0.05 -0.04 4.32 4.45 1u88A1 THR 117 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 1u88A1 LEU 118 H -0.05 0.34 -0.09 -0.55 8.37 8.02 1u88A1 LEU 118 HA 0.01 0.03 0.56 -0.75 4.35 4.20 1u88A1 LEU 118 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1u88A1 LEU 118 HB3 0.05 -0.06 0.06 -0.04 1.64 1.66 1u88A1 LEU 118 HG 0.03 0.29 0.30 -0.04 1.64 2.23 1u88A1 LEU 118 HD13 0.08 0.00 -0.03 -0.04 0.93 0.94 1u88A1 LEU 118 HD23 0.03 -0.08 -0.02 -0.04 0.89 0.78 1u88A1 LYS 119 H -0.23 0.73 0.08 -0.55 8.42 8.44 1u88A1 LYS 119 HA 0.11 0.00 0.37 -0.75 4.32 4.05 1u88A1 LYS 119 HB2 -1.20 -0.01 0.03 -0.04 1.87 0.65 1u88A1 LYS 119 HB3 -0.44 0.16 0.10 -0.04 1.79 1.56 1u88A1 LYS 119 HG2 0.02 -0.03 -0.36 -0.04 1.46 1.05 1u88A1 LYS 119 HG3 0.11 -0.01 -0.01 -0.04 1.46 1.52 1u88A1 LYS 119 HD2 -0.38 -0.03 0.02 -0.04 1.69 1.26 1u88A1 LYS 119 HD3 -0.16 0.01 0.03 -0.04 1.68 1.51 1u88A1 LYS 119 HE2 0.05 -0.08 0.01 -0.04 2.99 2.94 1u88A1 LYS 119 HE3 0.14 0.14 0.09 -0.04 2.99 3.31 1u88A1 VAL 120 H -0.07 0.28 -0.34 -0.55 8.24 7.56 1u88A1 VAL 120 HA 0.01 -0.02 0.35 -0.75 4.13 3.71 1u88A1 VAL 120 HB -0.01 0.01 0.12 -0.04 2.12 2.20 1u88A1 VAL 120 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1u88A1 VAL 120 HG23 -0.05 0.03 0.05 -0.04 0.95 0.94 1u88A1 ASP 121 H 0.02 0.25 0.04 -0.55 8.40 8.17 1u88A1 ASP 121 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 1u88A1 ASP 121 HB2 0.07 0.11 0.15 -0.04 2.71 3.00 1u88A1 ASP 121 HB3 0.05 -0.04 0.05 -0.04 2.70 2.72 1u88A1 PHE 122 H 0.20 0.40 -0.46 -0.55 8.34 7.93 1u88A1 PHE 122 HA 0.03 -0.01 0.50 -0.75 4.62 4.38 1u88A1 PHE 122 HB2 0.05 -0.08 0.08 -0.04 3.15 3.16 1u88A1 PHE 122 HB3 0.04 0.22 0.20 -0.04 3.06 3.47 1u88A1 PHE 122 HD2 0.06 0.01 0.06 -0.04 7.28 7.36 1u88A1 PHE 122 HE2 0.06 -0.04 -0.02 -0.04 7.38 7.34 1u88A1 PHE 122 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 1u88A1 LEU 123 H 0.09 0.83 0.33 -0.55 8.37 9.07 1u88A1 LEU 123 HA -0.75 -0.05 0.47 -0.75 4.35 3.27 1u88A1 LEU 123 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1u88A1 LEU 123 HB3 -0.05 -0.05 0.05 -0.04 1.64 1.54 1u88A1 LEU 123 HG 0.33 0.03 0.02 -0.04 1.64 1.99 1u88A1 LEU 123 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 1u88A1 LEU 123 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 1u88A1 SER 124 H -0.12 0.51 -0.65 -0.55 8.46 7.64 1u88A1 SER 124 HA -0.08 0.10 0.80 -0.75 4.49 4.56 1u88A1 SER 124 HB2 -0.04 0.16 0.04 -0.04 3.95 4.07 1u88A1 SER 124 HB3 -0.03 -0.06 0.20 -0.04 3.93 3.99 1u88A1 LYS 125 H -0.26 0.12 -0.10 -0.55 8.42 7.62 1u88A1 LYS 125 HA -0.06 0.07 0.80 -0.75 4.32 4.37 1u88A1 LYS 125 HB2 -0.10 0.10 0.11 -0.04 1.87 1.94 1u88A1 LYS 125 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1u88A1 LYS 125 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.31 1u88A1 LYS 125 HG3 -0.05 0.08 -0.21 -0.04 1.46 1.23 1u88A1 LYS 125 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1u88A1 LYS 125 HD3 0.04 -0.10 0.01 -0.04 1.68 1.59 1u88A1 LYS 125 HE2 0.02 -0.08 0.00 -0.04 2.99 2.89 1u88A1 LYS 125 HE3 0.03 0.36 0.04 -0.04 2.99 3.37 1u88A1 LEU 126 H -0.39 0.08 0.08 -0.55 8.37 7.61 1u88A1 LEU 126 HA -0.17 0.01 0.42 -0.75 4.35 3.86 1u88A1 LEU 126 HB2 -0.81 0.06 0.13 -0.04 1.64 0.99 1u88A1 LEU 126 HB3 -0.27 0.22 0.14 -0.04 1.64 1.68 1u88A1 LEU 126 HG -0.09 -0.02 -0.08 -0.04 1.64 1.40 1u88A1 LEU 126 HD13 0.06 -0.03 0.07 -0.04 0.93 0.99 1u88A1 LEU 126 HD23 0.01 0.01 -0.00 -0.04 0.89 0.88 1u88A1 PRO 127 HA -0.07 0.06 0.51 -0.51 4.44 4.43 1u88A1 PRO 127 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 1u88A1 PRO 127 HB3 0.13 0.04 -0.01 -0.04 2.02 2.13 1u88A1 PRO 127 HG2 0.01 0.09 0.01 -0.04 2.03 2.09 1u88A1 PRO 127 HG3 0.05 0.06 -0.01 -0.04 2.03 2.10 1u88A1 PRO 127 HD2 -0.09 0.06 -0.42 -0.04 3.68 3.19 1u88A1 PRO 127 HD3 -0.14 0.28 0.07 -0.04 3.65 3.82 1u88A1 GLU 128 H -0.04 0.28 -0.11 -0.55 8.60 8.19 1u88A1 GLU 128 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1u88A1 GLU 128 HB2 -0.04 0.09 -0.02 -0.04 2.09 2.08 1u88A1 GLU 128 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1u88A1 GLU 128 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 1u88A1 GLU 128 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.30 1u88A1 MET 129 H -0.07 0.13 -0.93 -0.55 8.47 7.05 1u88A1 MET 129 HA -0.08 0.07 0.51 -0.75 4.52 4.26 1u88A1 MET 129 HB2 -0.03 0.15 0.24 -0.04 2.15 2.47 1u88A1 MET 129 HB3 0.03 -0.08 -0.01 -0.04 2.03 1.93 1u88A1 MET 129 HG2 -0.02 -0.07 -0.10 -0.04 2.63 2.40 1u88A1 MET 129 HG3 -0.04 0.64 0.10 -0.04 2.56 3.21 1u88A1 MET 129 HE3 0.06 -0.01 -0.09 -0.04 2.10 2.02 1u88A1 LEU 130 H -0.11 0.83 0.26 -0.55 8.37 8.80 1u88A1 LEU 130 HA 0.07 -0.06 0.32 -0.75 4.35 3.93 1u88A1 LEU 130 HB2 -0.49 0.07 0.14 -0.04 1.64 1.32 1u88A1 LEU 130 HB3 -0.95 -0.02 -0.02 -0.04 1.64 0.61 1u88A1 LEU 130 HG -0.09 -0.01 0.09 -0.04 1.64 1.59 1u88A1 LEU 130 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.69 1u88A1 LEU 130 HD23 -0.11 -0.02 -0.00 -0.04 0.89 0.71 1u88A1 LYS 131 H -0.20 0.53 -0.51 -0.55 8.42 7.69 1u88A1 LYS 131 HA 0.04 -0.03 0.34 -0.75 4.32 3.91 1u88A1 LYS 131 HB2 0.04 0.11 0.07 -0.04 1.87 2.05 1u88A1 LYS 131 HB3 -0.06 0.09 0.02 -0.04 1.79 1.80 1u88A1 LYS 131 HG2 0.00 0.01 -0.00 -0.04 1.46 1.42 1u88A1 LYS 131 HG3 -0.02 -0.03 -0.20 -0.04 1.46 1.16 1u88A1 LYS 131 HD2 0.12 -0.07 -0.04 -0.04 1.69 1.66 1u88A1 LYS 131 HD3 0.13 0.02 -0.03 -0.04 1.68 1.76 1u88A1 LYS 131 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 1u88A1 LYS 131 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1u88A1 MET 132 H -0.14 0.36 -0.04 -0.55 8.47 8.11 1u88A1 MET 132 HA -0.14 -0.03 0.26 -0.75 4.52 3.86 1u88A1 MET 132 HB2 -0.50 0.11 0.03 -0.04 2.15 1.75 1u88A1 MET 132 HB3 -0.35 -0.06 0.03 -0.04 2.03 1.61 1u88A1 MET 132 HG2 -0.14 -0.07 0.10 -0.04 2.63 2.48 1u88A1 MET 132 HG3 -0.15 0.25 0.22 -0.04 2.56 2.84 1u88A1 MET 132 HE3 -0.14 0.02 0.07 -0.04 2.10 2.02 1u88A1 PHE 133 H -0.12 0.44 -0.66 -0.55 8.34 7.44 1u88A1 PHE 133 HA -0.12 0.05 0.67 -0.75 4.62 4.46 1u88A1 PHE 133 HB2 -0.15 0.26 0.12 -0.04 3.15 3.34 1u88A1 PHE 133 HB3 -0.18 -0.10 0.02 -0.04 3.06 2.76 1u88A1 PHE 133 HD2 -0.13 0.02 -0.05 -0.04 7.28 7.08 1u88A1 PHE 133 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.15 1u88A1 PHE 133 HZ -0.04 -0.11 -0.14 -0.04 7.32 6.98 1u88A1 GLU 134 H 0.03 1.04 0.38 -0.55 8.60 9.51 1u88A1 GLU 134 HA 0.04 -0.07 0.48 -0.75 4.29 3.98 1u88A1 GLU 134 HB2 0.26 -0.05 0.15 -0.04 2.09 2.41 1u88A1 GLU 134 HB3 0.13 0.19 0.25 -0.04 1.99 2.52 1u88A1 GLU 134 HG2 0.17 0.06 0.01 -0.04 2.34 2.54 1u88A1 GLU 134 HG3 0.05 0.00 -0.27 -0.04 2.34 2.08 1u88A1 ASP 135 H -0.02 0.34 -0.36 -0.55 8.40 7.80 1u88A1 ASP 135 HA -0.05 0.12 0.57 -0.75 4.63 4.53 1u88A1 ASP 135 HB2 -0.04 0.01 0.14 -0.04 2.71 2.78 1u88A1 ASP 135 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.61 1u88A1 ARG 136 H -0.04 0.21 -0.83 -0.55 8.46 7.24 1u88A1 ARG 136 HA -0.04 0.18 0.84 -0.75 4.34 4.56 1u88A1 ARG 136 HB2 -0.07 0.24 0.13 -0.04 1.90 2.16 1u88A1 ARG 136 HB3 -0.00 0.02 0.26 -0.04 1.80 2.04 1u88A1 ARG 136 HG2 0.03 -0.09 0.03 -0.04 1.67 1.60 1u88A1 ARG 136 HG3 -0.03 -0.02 -0.23 -0.04 1.67 1.35 1u88A1 ARG 136 HD2 -0.03 -0.02 0.10 -0.04 3.22 3.23 1u88A1 ARG 136 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.16 1u88A1 LEU 137 H -0.08 0.57 0.11 -0.55 8.37 8.43 1u88A1 LEU 137 HA -0.10 0.12 0.43 -0.75 4.35 4.04 1u88A1 LEU 137 HB2 -0.15 0.01 0.05 -0.04 1.64 1.51 1u88A1 LEU 137 HB3 -0.18 0.13 0.15 -0.04 1.64 1.70 1u88A1 LEU 137 HG -0.26 -0.01 0.06 -0.04 1.64 1.38 1u88A1 LEU 137 HD13 -0.97 -0.01 -0.02 -0.04 0.93 -0.12 1u88A1 LEU 137 HD23 -0.31 -0.00 -0.22 -0.04 0.89 0.31 1u88A1 CYS 138 H -0.08 -0.01 -1.08 -0.55 8.50 6.78 1u88A1 CYS 138 HA -0.17 0.07 0.40 -0.75 4.58 4.13 1u88A1 CYS 138 HB2 -0.12 0.10 0.12 -0.04 2.97 3.03 1u88A1 CYS 138 HB3 -0.15 0.03 -0.17 -0.04 2.97 2.63 1u88A1 HIS 139 H -0.02 0.22 -0.34 -0.55 8.41 7.72 1u88A1 HIS 139 HA -0.02 0.15 0.48 -0.75 4.63 4.49 1u88A1 HIS 139 HB2 -0.02 -0.01 -0.07 -0.04 3.26 3.13 1u88A1 HIS 139 HB3 -0.01 -0.04 0.15 -0.04 3.20 3.25 1u88A1 HIS 139 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.77 1u88A1 HIS 139 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.67 1u88A1 LYS 140 H -0.02 0.31 -0.27 -0.55 8.42 7.89 1u88A1 LYS 140 HA 0.02 0.07 0.71 -0.75 4.32 4.36 1u88A1 LYS 140 HB2 -0.03 0.09 -0.06 -0.04 1.87 1.83 1u88A1 LYS 140 HB3 -0.00 -0.02 -0.17 -0.04 1.79 1.56 1u88A1 LYS 140 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.38 1u88A1 LYS 140 HG3 0.03 -0.03 -0.39 -0.04 1.46 1.03 1u88A1 LYS 140 HD2 -0.01 0.10 -0.06 -0.04 1.69 1.68 1u88A1 LYS 140 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 1u88A1 LYS 140 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1u88A1 LYS 140 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1u88A1 THR 141 H 0.00 0.10 -0.01 -0.55 8.28 7.82 1u88A1 THR 141 HA -0.15 0.06 0.37 -0.75 4.39 3.92 1u88A1 THR 141 HB 0.06 0.24 0.10 -0.04 4.32 4.67 1u88A1 THR 141 HG23 -0.48 -0.01 -0.03 -0.04 1.22 0.66 1u88A1 TYR 142 H 0.10 0.43 -0.00 -0.55 8.29 8.27 1u88A1 TYR 142 HA -0.01 0.16 0.75 -0.75 4.56 4.70 1u88A1 TYR 142 HB2 -0.05 0.17 -0.22 -0.04 3.06 2.91 1u88A1 TYR 142 HB3 -0.05 -0.16 -0.00 -0.04 2.98 2.72 1u88A1 TYR 142 HD2 -0.02 0.15 -0.04 -0.04 7.15 7.20 1u88A1 TYR 142 HE2 -0.09 0.02 -0.03 -0.04 6.85 6.70 1u88A1 LEU 143 H -0.07 0.15 0.05 -0.55 8.37 7.95 1u88A1 LEU 143 HA -0.07 0.07 0.26 -0.75 4.35 3.85 1u88A1 LEU 143 HB2 -0.04 -0.11 0.00 -0.04 1.64 1.45 1u88A1 LEU 143 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 1u88A1 LEU 143 HG -0.14 0.01 0.06 -0.04 1.64 1.52 1u88A1 LEU 143 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 1u88A1 LEU 143 HD23 -0.12 0.02 0.02 -0.04 0.89 0.77 1u88A1 ASN 144 H 0.01 0.03 -0.49 -0.55 8.53 7.54 1u88A1 ASN 144 HA 0.00 0.23 1.05 -0.75 4.76 5.29 1u88A1 ASN 144 HB2 -0.03 -0.10 -0.06 -0.04 2.88 2.65 1u88A1 ASN 144 HB3 -0.01 0.05 0.07 -0.04 2.79 2.86 1u88A1 ASN 144 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.95 1u88A1 ASN 144 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 1u88A1 GLY 145 H 0.04 0.48 -0.14 -0.55 8.43 8.26 1u88A1 GLY 145 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 1u88A1 GLY 145 HA3 0.05 0.04 0.61 -0.51 4.01 4.20 1u88A1 ASP 146 H 0.09 0.12 0.18 -0.55 8.40 8.24 1u88A1 ASP 146 HA 0.12 0.01 0.41 -0.75 4.63 4.42 1u88A1 ASP 146 HB2 0.19 -0.06 0.20 -0.04 2.71 3.00 1u88A1 ASP 146 HB3 0.21 0.04 0.05 -0.04 2.70 2.95 1u88A1 HIS 147 H 0.22 0.05 -0.06 -0.55 8.41 8.08 1u88A1 HIS 147 HA -0.10 0.17 0.67 -0.75 4.63 4.62 1u88A1 HIS 147 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.20 1u88A1 HIS 147 HB3 -0.05 0.14 -0.09 -0.04 3.20 3.16 1u88A1 HIS 147 HD2 0.04 0.07 0.02 -0.04 6.97 7.06 1u88A1 HIS 147 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 1u88A1 VAL 148 H -0.36 0.14 0.12 -0.55 8.24 7.59 1u88A1 VAL 148 HA -0.52 -0.03 0.45 -0.75 4.13 3.27 1u88A1 VAL 148 HB -0.71 0.02 0.14 -0.04 2.12 1.52 1u88A1 VAL 148 HG13 -0.87 0.07 -0.11 -0.04 0.97 0.02 1u88A1 VAL 148 HG23 -1.17 0.00 0.06 -0.04 0.95 -0.21 1u88A1 THR 149 H -0.22 -0.05 0.11 -0.55 8.28 7.56 1u88A1 THR 149 HA -0.03 0.29 0.67 -0.75 4.39 4.57 1u88A1 THR 149 HB -0.10 -0.05 0.20 -0.04 4.32 4.33 1u88A1 THR 149 HG23 -0.04 0.07 -0.05 -0.04 1.22 1.16 1u88A1 HIS 150 H -0.14 0.17 0.11 -0.55 8.41 8.00 1u88A1 HIS 150 HA 0.12 0.32 0.85 -0.75 4.63 5.16 1u88A1 HIS 150 HB2 0.05 -0.02 0.01 -0.04 3.26 3.27 1u88A1 HIS 150 HB3 0.03 0.09 -0.06 -0.04 3.20 3.21 1u88A1 HIS 150 HD2 0.00 -0.05 -0.25 -0.04 6.97 6.63 1u88A1 HIS 150 HE1 0.00 0.06 -0.06 -0.04 7.75 7.70 1u88A1 PRO 151 HA -0.08 0.10 0.59 -0.51 4.44 4.54 1u88A1 PRO 151 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.11 1u88A1 PRO 151 HB3 -0.11 0.23 -0.03 -0.04 2.02 2.08 1u88A1 PRO 151 HG2 -0.27 0.12 0.00 -0.04 2.03 1.84 1u88A1 PRO 151 HG3 -0.56 0.06 -0.06 -0.04 2.03 1.42 1u88A1 PRO 151 HD2 -0.28 0.10 0.12 -0.04 3.68 3.58 1u88A1 PRO 151 HD3 -0.93 -0.02 0.18 -0.04 3.65 2.83 1u88A1 ASP 152 H -0.20 0.16 -0.44 -0.55 8.40 7.37 1u88A1 ASP 152 HA 0.01 0.04 0.27 -0.75 4.63 4.20 1u88A1 ASP 152 HB2 -0.43 0.14 -0.11 -0.04 2.71 2.27 1u88A1 ASP 152 HB3 -0.41 0.12 0.12 -0.04 2.70 2.50 1u88A1 PHE 153 H 0.01 -0.02 -1.21 -0.55 8.34 6.57 1u88A1 PHE 153 HA -0.00 0.20 0.73 -0.75 4.62 4.79 1u88A1 PHE 153 HB2 -0.04 0.10 -0.00 -0.04 3.15 3.16 1u88A1 PHE 153 HB3 -0.06 -0.01 -0.02 -0.04 3.06 2.93 1u88A1 PHE 153 HD2 -0.15 -0.02 -0.03 -0.04 7.28 7.04 1u88A1 PHE 153 HE2 -0.24 0.05 -0.08 -0.04 7.38 7.07 1u88A1 PHE 153 HZ -0.61 0.02 -0.07 -0.04 7.32 6.62 1u88A1 MET 154 H 0.11 0.14 0.11 -0.55 8.47 8.28 1u88A1 MET 154 HA 0.04 0.06 0.39 -0.75 4.52 4.26 1u88A1 MET 154 HB2 -0.01 0.08 0.23 -0.04 2.15 2.40 1u88A1 MET 154 HB3 -0.02 0.01 0.08 -0.04 2.03 2.06 1u88A1 MET 154 HG2 0.06 -0.01 0.06 -0.04 2.63 2.70 1u88A1 MET 154 HG3 0.09 0.23 0.31 -0.04 2.56 3.15 1u88A1 MET 154 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1u88A1 LEU 155 H 0.01 0.43 -0.17 -0.55 8.37 8.09 1u88A1 LEU 155 HA -0.11 0.09 0.62 -0.75 4.35 4.20 1u88A1 LEU 155 HB2 -0.19 0.05 0.08 -0.04 1.64 1.54 1u88A1 LEU 155 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 1u88A1 LEU 155 HG -0.08 0.01 -0.17 -0.04 1.64 1.36 1u88A1 LEU 155 HD13 -0.55 -0.01 0.01 -0.04 0.93 0.34 1u88A1 LEU 155 HD23 -0.80 0.01 -0.03 -0.04 0.89 0.03 1u88A1 TYR 156 H 0.13 0.09 -0.28 -0.55 8.29 7.68 1u88A1 TYR 156 HA -0.15 0.01 0.25 -0.75 4.56 3.90 1u88A1 TYR 156 HB2 -0.29 0.05 0.07 -0.04 3.06 2.85 1u88A1 TYR 156 HB3 0.01 0.04 0.07 -0.04 2.98 3.05 1u88A1 TYR 156 HD2 -0.14 0.01 -0.22 -0.04 7.15 6.76 1u88A1 TYR 156 HE2 -0.00 0.13 0.04 -0.04 6.85 6.97 1u88A1 ASP 157 H 0.11 0.28 -1.11 -0.55 8.40 7.14 1u88A1 ASP 157 HA 0.05 0.06 0.46 -0.75 4.63 4.44 1u88A1 ASP 157 HB2 0.12 -0.02 -0.05 -0.04 2.71 2.72 1u88A1 ASP 157 HB3 0.02 0.22 0.10 -0.04 2.70 2.99 1u88A1 ALA 158 H -0.04 0.42 0.15 -0.55 8.40 8.38 1u88A1 ALA 158 HA -0.05 -0.00 0.36 -0.75 4.34 3.89 1u88A1 ALA 158 HB3 -0.06 0.01 0.15 -0.04 1.41 1.46 1u88A1 LEU 159 H -0.11 0.58 -0.35 -0.55 8.37 7.93 1u88A1 LEU 159 HA -0.04 -0.03 0.35 -0.75 4.35 3.88 1u88A1 LEU 159 HB2 -0.26 0.13 0.03 -0.04 1.64 1.50 1u88A1 LEU 159 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.43 1u88A1 LEU 159 HG -0.08 0.17 -0.23 -0.04 1.64 1.45 1u88A1 LEU 159 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.84 1u88A1 LEU 159 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1u88A1 ASP 160 H -0.30 0.47 -0.11 -0.55 8.40 7.91 1u88A1 ASP 160 HA -0.09 -0.03 0.28 -0.75 4.63 4.04 1u88A1 ASP 160 HB2 -0.40 -0.01 0.17 -0.04 2.71 2.44 1u88A1 ASP 160 HB3 -0.18 0.09 0.28 -0.04 2.70 2.85 1u88A1 VAL 161 H -0.02 0.21 -1.15 -0.55 8.24 6.73 1u88A1 VAL 161 HA 0.07 0.10 0.68 -0.75 4.13 4.23 1u88A1 VAL 161 HB -0.02 0.17 0.10 -0.04 2.12 2.32 1u88A1 VAL 161 HG13 -0.09 -0.05 -0.12 -0.04 0.97 0.67 1u88A1 VAL 161 HG23 -0.07 0.06 -0.13 -0.04 0.95 0.77 1u88A1 VAL 162 H 0.04 0.49 0.20 -0.55 8.24 8.42 1u88A1 VAL 162 HA 0.12 0.01 0.41 -0.75 4.13 3.91 1u88A1 VAL 162 HB 0.06 0.07 0.13 -0.04 2.12 2.33 1u88A1 VAL 162 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.86 1u88A1 VAL 162 HG23 0.11 0.07 0.05 -0.04 0.95 1.13 1u88A1 LEU 163 H 0.06 0.55 -0.21 -0.55 8.37 8.23 1u88A1 LEU 163 HA 0.04 -0.03 0.19 -0.75 4.35 3.79 1u88A1 LEU 163 HB2 -0.01 0.12 -0.10 -0.04 1.64 1.61 1u88A1 LEU 163 HB3 -0.05 -0.01 0.16 -0.04 1.64 1.70 1u88A1 LEU 163 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 1u88A1 LEU 163 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 1u88A1 LEU 163 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1u88A1 TYR 164 H 0.19 0.12 -1.53 -0.55 8.29 6.52 1u88A1 TYR 164 HA 0.08 0.13 0.80 -0.75 4.56 4.81 1u88A1 TYR 164 HB2 0.06 0.50 0.00 -0.04 3.06 3.59 1u88A1 TYR 164 HB3 0.11 -0.11 -0.01 -0.04 2.98 2.94 1u88A1 TYR 164 HD2 0.12 0.10 0.03 -0.04 7.15 7.36 1u88A1 TYR 164 HE2 0.12 -0.01 0.01 -0.04 6.85 6.92 1u88A1 MET 165 H 0.17 0.67 0.24 -0.55 8.47 9.01 1u88A1 MET 165 HA 0.22 0.17 0.86 -0.75 4.52 5.01 1u88A1 MET 165 HB2 0.18 -0.00 0.01 -0.04 2.15 2.29 1u88A1 MET 165 HB3 0.20 0.06 0.14 -0.04 2.03 2.38 1u88A1 MET 165 HG2 0.27 -0.01 0.06 -0.04 2.63 2.90 1u88A1 MET 165 HG3 0.50 -0.03 0.08 -0.04 2.56 3.08 1u88A1 MET 165 HE3 0.18 -0.01 -0.00 -0.04 2.10 2.23 1u88A1 ASP 166 H 0.11 0.15 -0.08 -0.55 8.40 8.03 1u88A1 ASP 166 HA 0.07 0.06 0.33 -0.75 4.63 4.35 1u88A1 ASP 166 HB2 0.11 0.35 -0.07 -0.04 2.71 3.07 1u88A1 ASP 166 HB3 0.10 -0.05 0.04 -0.04 2.70 2.75 1u88A1 PRO 167 HA 0.01 0.05 0.32 -0.51 4.44 4.31 1u88A1 PRO 167 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 1u88A1 PRO 167 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 1u88A1 PRO 167 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.02 1u88A1 PRO 167 HG3 -0.03 0.30 -0.09 -0.04 2.03 2.17 1u88A1 PRO 167 HD2 0.04 0.11 0.01 -0.04 3.68 3.80 1u88A1 PRO 167 HD3 0.06 0.14 -0.12 -0.04 3.65 3.69 1u88A1 MET 168 H 0.03 0.04 -0.62 -0.55 8.47 7.37 1u88A1 MET 168 HA 0.02 0.09 0.51 -0.75 4.52 4.39 1u88A1 MET 168 HB2 0.02 0.01 0.05 -0.04 2.15 2.18 1u88A1 MET 168 HB3 0.03 -0.03 0.10 -0.04 2.03 2.09 1u88A1 MET 168 HG2 0.00 -0.03 -0.10 -0.04 2.63 2.46 1u88A1 MET 168 HG3 0.00 0.02 0.02 -0.04 2.56 2.56 1u88A1 MET 168 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1u88A1 CYS 169 H 0.06 0.21 0.07 -0.55 8.50 8.29 1u88A1 CYS 169 HA 0.10 -0.03 0.22 -0.75 4.58 4.11 1u88A1 CYS 169 HB2 0.10 -0.03 0.09 -0.04 2.97 3.09 1u88A1 CYS 169 HB3 0.08 0.09 0.14 -0.04 2.97 3.23 1u88A1 LEU 170 H 0.09 0.56 -0.06 -0.55 8.37 8.41 1u88A1 LEU 170 HA 0.35 0.10 0.78 -0.75 4.35 4.84 1u88A1 LEU 170 HB2 0.08 0.12 0.10 -0.04 1.64 1.89 1u88A1 LEU 170 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.67 1u88A1 LEU 170 HG 0.07 -0.03 -0.13 -0.04 1.64 1.52 1u88A1 LEU 170 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 1u88A1 LEU 170 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1u88A1 ASP 171 H 0.05 0.44 0.22 -0.55 8.40 8.56 1u88A1 ASP 171 HA -0.00 0.03 0.30 -0.75 4.63 4.21 1u88A1 ASP 171 HB2 -0.04 -0.06 0.00 -0.04 2.71 2.58 1u88A1 ASP 171 HB3 -0.05 0.01 -0.02 -0.04 2.70 2.60 1u88A1 ALA 172 H -0.26 0.11 -0.22 -0.55 8.40 7.48 1u88A1 ALA 172 HA -0.28 0.00 0.28 -0.75 4.34 3.58 1u88A1 ALA 172 HB3 -0.74 -0.00 0.03 -0.04 1.41 0.66 1u88A1 PHE 173 H -0.19 0.73 -0.96 -0.55 8.34 7.37 1u88A1 PHE 173 HA -0.00 0.11 0.91 -0.75 4.62 4.88 1u88A1 PHE 173 HB2 0.02 0.02 0.22 -0.04 3.15 3.37 1u88A1 PHE 173 HB3 0.02 -0.15 0.10 -0.04 3.06 2.98 1u88A1 PHE 173 HD2 0.01 0.05 0.06 -0.04 7.28 7.36 1u88A1 PHE 173 HE2 -0.00 0.07 -0.04 -0.04 7.38 7.37 1u88A1 PHE 173 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.17 1u88A1 PRO 174 HA 0.03 0.07 0.44 -0.51 4.44 4.47 1u88A1 PRO 174 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 1u88A1 PRO 174 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 1u88A1 PRO 174 HG2 0.00 -0.28 0.18 -0.04 2.03 1.89 1u88A1 PRO 174 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 1u88A1 PRO 174 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 1u88A1 PRO 174 HD3 -0.06 0.24 -0.09 -0.04 3.65 3.70 1u88A1 LYS 175 H 0.03 0.22 -0.01 -0.55 8.42 8.11 1u88A1 LYS 175 HA 0.02 0.09 0.34 -0.75 4.32 4.01 1u88A1 LYS 175 HB2 0.03 -0.09 0.10 -0.04 1.87 1.86 1u88A1 LYS 175 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.76 1u88A1 LYS 175 HG2 -0.01 -0.08 0.10 -0.04 1.46 1.43 1u88A1 LYS 175 HG3 -0.05 0.17 0.03 -0.04 1.46 1.57 1u88A1 LYS 175 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 1u88A1 LYS 175 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.56 1u88A1 LYS 175 HE2 -0.10 0.25 0.03 -0.04 2.99 3.13 1u88A1 LYS 175 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.90 1u88A1 LEU 176 H 0.12 0.09 -0.51 -0.55 8.37 7.53 1u88A1 LEU 176 HA 0.16 0.04 0.48 -0.75 4.35 4.28 1u88A1 LEU 176 HB2 0.17 0.17 0.10 -0.04 1.64 2.04 1u88A1 LEU 176 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.64 1u88A1 LEU 176 HG 0.08 -0.04 -0.04 -0.04 1.64 1.60 1u88A1 LEU 176 HD13 -0.10 0.05 0.01 -0.04 0.93 0.85 1u88A1 LEU 176 HD23 -0.04 -0.03 -0.16 -0.04 0.89 0.62 1u88A1 VAL 177 H 0.12 0.75 0.09 -0.55 8.24 8.65 1u88A1 VAL 177 HA 0.06 -0.04 0.29 -0.75 4.13 3.69 1u88A1 VAL 177 HB 0.05 0.03 0.08 -0.04 2.12 2.23 1u88A1 VAL 177 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 1u88A1 VAL 177 HG23 0.08 0.17 -0.12 -0.04 0.95 1.04 1u88A1 CYS 178 H 0.07 0.96 -0.28 -0.55 8.50 8.70 1u88A1 CYS 178 HA 0.03 0.01 0.44 -0.75 4.58 4.32 1u88A1 CYS 178 HB2 0.05 0.11 0.09 -0.04 2.97 3.17 1u88A1 CYS 178 HB3 0.03 -0.06 -0.02 -0.04 2.97 2.88 1u88A1 PHE 179 H 0.19 0.67 -0.02 -0.55 8.34 8.62 1u88A1 PHE 179 HA -0.06 -0.01 0.46 -0.75 4.62 4.26 1u88A1 PHE 179 HB2 -0.04 0.15 0.25 -0.04 3.15 3.48 1u88A1 PHE 179 HB3 -0.02 0.17 0.38 -0.04 3.06 3.54 1u88A1 PHE 179 HD2 -0.09 0.06 0.05 -0.04 7.28 7.26 1u88A1 PHE 179 HE2 -0.06 -0.07 -0.02 -0.04 7.38 7.20 1u88A1 PHE 179 HZ -0.08 -0.12 0.01 -0.04 7.32 7.09 1u88A1 LYS 180 H 0.05 0.57 -0.12 -0.55 8.42 8.37 1u88A1 LYS 180 HA -0.18 -0.08 0.32 -0.75 4.32 3.62 1u88A1 LYS 180 HB2 -0.10 -0.07 0.07 -0.04 1.87 1.72 1u88A1 LYS 180 HB3 -0.02 0.22 0.01 -0.04 1.79 1.95 1u88A1 LYS 180 HG2 0.03 0.02 -0.08 -0.04 1.46 1.38 1u88A1 LYS 180 HG3 -0.32 -0.04 0.10 -0.04 1.46 1.16 1u88A1 LYS 180 HD2 -0.15 -0.08 -0.07 -0.04 1.69 1.35 1u88A1 LYS 180 HD3 -0.04 0.04 -0.04 -0.04 1.68 1.60 1u88A1 LYS 180 HE2 -0.18 -0.00 0.01 -0.04 2.99 2.78 1u88A1 LYS 180 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1u88A1 LYS 181 H 0.01 0.65 -0.63 -0.55 8.42 7.89 1u88A1 LYS 181 HA 0.03 0.05 0.60 -0.75 4.32 4.24 1u88A1 LYS 181 HB2 0.01 0.15 0.22 -0.04 1.87 2.21 1u88A1 LYS 181 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.67 1u88A1 LYS 181 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1u88A1 LYS 181 HG3 0.02 0.21 0.12 -0.04 1.46 1.77 1u88A1 LYS 181 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1u88A1 LYS 181 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1u88A1 LYS 181 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1u88A1 LYS 181 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1u88A1 ARG 182 H -0.01 0.42 0.16 -0.55 8.46 8.47 1u88A1 ARG 182 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 1u88A1 ARG 182 HB2 -0.04 0.00 0.14 -0.04 1.90 1.97 1u88A1 ARG 182 HB3 -0.06 0.07 0.13 -0.04 1.80 1.89 1u88A1 ARG 182 HG2 -0.10 -0.04 0.02 -0.04 1.67 1.51 1u88A1 ARG 182 HG3 -0.09 -0.04 0.07 -0.04 1.67 1.56 1u88A1 ARG 182 HD2 -0.56 0.07 0.03 -0.04 3.22 2.72 1u88A1 ARG 182 HD3 -0.70 -0.07 -0.01 -0.04 3.22 2.39 1u88A1 ILE 183 H -0.08 0.36 -0.57 -0.55 8.25 7.40 1u88A1 ILE 183 HA 0.00 0.03 0.55 -0.75 4.18 4.01 1u88A1 ILE 183 HB -0.08 0.11 0.10 -0.04 1.89 1.98 1u88A1 ILE 183 HG12 -0.52 0.14 -0.04 -0.04 1.49 1.03 1u88A1 ILE 183 HG13 -0.43 -0.06 0.02 -0.04 1.21 0.70 1u88A1 ILE 183 HG23 -0.40 -0.01 -0.10 -0.04 0.93 0.37 1u88A1 ILE 183 HD13 0.01 -0.02 0.00 -0.04 0.88 0.84 1u88A1 GLU 184 H -0.00 0.41 0.06 -0.55 8.60 8.52 1u88A1 GLU 184 HA -0.07 -0.04 0.28 -0.75 4.29 3.71 1u88A1 GLU 184 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1u88A1 GLU 184 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 1u88A1 GLU 184 HG2 0.14 -0.08 0.07 -0.04 2.34 2.43 1u88A1 GLU 184 HG3 0.31 0.16 0.22 -0.04 2.34 3.00 1u88A1 ALA 185 H 0.00 -0.02 -1.69 -0.55 8.40 6.14 1u88A1 ALA 185 HA 0.01 0.04 0.56 -0.75 4.34 4.19 1u88A1 ALA 185 HB3 0.02 0.09 -0.02 -0.04 1.41 1.46 1u88A1 ILE 186 H 0.03 0.47 0.13 -0.55 8.25 8.34 1u88A1 ILE 186 HA 0.07 0.03 0.44 -0.75 4.18 3.97 1u88A1 ILE 186 HB 0.08 -0.10 0.25 -0.04 1.89 2.07 1u88A1 ILE 186 HG12 0.10 0.02 0.23 -0.04 1.49 1.80 1u88A1 ILE 186 HG13 0.05 0.28 0.51 -0.04 1.21 2.01 1u88A1 ILE 186 HG23 0.20 -0.04 0.06 -0.04 0.93 1.11 1u88A1 ILE 186 HD13 -0.04 -0.04 0.09 -0.04 0.88 0.85 1u88A1 PRO 187 HA 0.02 0.09 0.42 -0.51 4.44 4.45 1u88A1 PRO 187 HB2 0.02 -0.05 0.14 -0.04 2.28 2.34 1u88A1 PRO 187 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 1u88A1 PRO 187 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 1u88A1 PRO 187 HG3 0.02 0.09 0.18 -0.04 2.03 2.28 1u88A1 PRO 187 HD2 0.05 0.02 0.23 -0.04 3.68 3.95 1u88A1 PRO 187 HD3 0.04 0.25 0.26 -0.04 3.65 4.16 1u88A1 GLN 188 H 0.03 0.13 -0.19 -0.55 8.47 7.90 1u88A1 GLN 188 HA 0.01 0.03 0.38 -0.75 4.36 4.03 1u88A1 GLN 188 HB2 0.05 -0.05 0.02 -0.04 2.15 2.13 1u88A1 GLN 188 HB3 -0.04 0.22 -0.01 -0.04 2.02 2.14 1u88A1 GLN 188 HG2 -0.11 0.17 0.06 -0.04 2.40 2.48 1u88A1 GLN 188 HG3 -0.03 -0.04 0.06 -0.04 2.39 2.33 1u88A1 GLN 188 HE21 0.00 -0.05 0.05 -0.04 6.97 6.93 1u88A1 GLN 188 HE22 -0.18 0.17 0.06 -0.04 7.69 7.70 1u88A1 ILE 189 H 0.04 0.44 -0.13 -0.55 8.25 8.05 1u88A1 ILE 189 HA -0.02 -0.03 0.43 -0.75 4.18 3.80 1u88A1 ILE 189 HB -0.03 0.22 -0.05 -0.04 1.89 1.99 1u88A1 ILE 189 HG12 0.07 0.03 0.07 -0.04 1.49 1.62 1u88A1 ILE 189 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 1u88A1 ILE 189 HG23 -0.14 -0.04 -0.06 -0.04 0.93 0.65 1u88A1 ILE 189 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.56 1u88A1 ASP 190 H 0.01 0.34 -0.42 -0.55 8.40 7.78 1u88A1 ASP 190 HA -0.01 0.03 0.28 -0.75 4.63 4.17 1u88A1 ASP 190 HB2 0.00 0.09 -0.09 -0.04 2.71 2.67 1u88A1 ASP 190 HB3 0.01 0.07 0.17 -0.04 2.70 2.90 1u88A1 LYS 191 H 0.02 0.71 0.04 -0.55 8.42 8.63 1u88A1 LYS 191 HA 0.01 -0.03 0.29 -0.75 4.32 3.84 1u88A1 LYS 191 HB2 0.03 -0.02 0.09 -0.04 1.87 1.92 1u88A1 LYS 191 HB3 0.06 0.18 0.12 -0.04 1.79 2.10 1u88A1 LYS 191 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 1u88A1 LYS 191 HG3 0.05 -0.02 -0.18 -0.04 1.46 1.27 1u88A1 LYS 191 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1u88A1 LYS 191 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1u88A1 LYS 191 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1u88A1 LYS 191 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1u88A1 TYR 192 H 0.14 0.33 -0.61 -0.55 8.29 7.60 1u88A1 TYR 192 HA 0.01 -0.10 0.38 -0.75 4.56 4.09 1u88A1 TYR 192 HB2 -0.02 0.10 0.12 -0.04 3.06 3.21 1u88A1 TYR 192 HB3 -0.05 0.15 0.23 -0.04 2.98 3.27 1u88A1 TYR 192 HD2 0.04 0.05 -0.02 -0.04 7.15 7.18 1u88A1 TYR 192 HE2 0.16 0.01 -0.06 -0.04 6.85 6.92 1u88A1 LEU 193 H 0.04 0.60 0.17 -0.55 8.37 8.64 1u88A1 LEU 193 HA -0.84 -0.08 0.33 -0.75 4.35 3.02 1u88A1 LEU 193 HB2 -0.15 0.10 0.05 -0.04 1.64 1.60 1u88A1 LEU 193 HB3 -0.38 -0.06 0.10 -0.04 1.64 1.26 1u88A1 LEU 193 HG 0.02 0.27 0.13 -0.04 1.64 2.02 1u88A1 LEU 193 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1u88A1 LEU 193 HD23 0.03 -0.04 0.01 -0.04 0.89 0.84 1u88A1 LYS 194 H -0.13 0.40 -0.83 -0.55 8.42 7.30 1u88A1 LYS 194 HA -0.11 0.10 0.79 -0.75 4.32 4.35 1u88A1 LYS 194 HB2 -0.05 0.09 -0.03 -0.04 1.87 1.84 1u88A1 LYS 194 HB3 -0.04 -0.10 0.14 -0.04 1.79 1.75 1u88A1 LYS 194 HG2 -0.07 -0.01 -0.12 -0.04 1.46 1.22 1u88A1 LYS 194 HG3 -0.09 0.01 -0.25 -0.04 1.46 1.09 1u88A1 LYS 194 HD2 -0.03 0.00 -0.12 -0.04 1.69 1.51 1u88A1 LYS 194 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.51 1u88A1 LYS 194 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1u88A1 LYS 194 HE3 -0.03 0.04 -0.06 -0.04 2.99 2.90 1u88A1 SER 195 H -0.17 0.57 0.02 -0.55 8.46 8.34 1u88A1 SER 195 HA -0.03 0.13 0.78 -0.75 4.49 4.61 1u88A1 SER 195 HB2 -0.06 0.21 0.26 -0.04 3.95 4.32 1u88A1 SER 195 HB3 -0.22 -0.01 0.22 -0.04 3.93 3.88 1u88A1 SER 196 H -0.01 0.06 0.18 -0.55 8.46 8.14 1u88A1 SER 196 HA 0.02 0.18 0.62 -0.75 4.49 4.55 1u88A1 SER 196 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 1u88A1 SER 196 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1u88A1 LYS 197 H -0.04 -0.07 -0.03 -0.55 8.42 7.73 1u88A1 LYS 197 HA 0.01 0.06 0.42 -0.75 4.32 4.06 1u88A1 LYS 197 HB2 -0.08 -0.06 0.15 -0.04 1.87 1.85 1u88A1 LYS 197 HB3 0.07 0.01 -0.01 -0.04 1.79 1.81 1u88A1 LYS 197 HG2 0.05 0.01 0.01 -0.04 1.46 1.48 1u88A1 LYS 197 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 1u88A1 LYS 197 HD2 0.27 -0.00 -0.02 -0.04 1.69 1.90 1u88A1 LYS 197 HD3 0.09 0.02 0.01 -0.04 1.68 1.76 1u88A1 LYS 197 HE2 0.10 -0.03 0.03 -0.04 2.99 3.05 1u88A1 LYS 197 HE3 0.24 -0.02 0.03 -0.04 2.99 3.20 1u88A1 TYR 198 H -0.41 0.02 -0.08 -0.55 8.29 7.26 1u88A1 TYR 198 HA -0.32 -0.10 0.22 -0.75 4.56 3.61 1u88A1 TYR 198 HB2 -0.55 0.03 -0.14 -0.04 3.06 2.36 1u88A1 TYR 198 HB3 -0.19 0.13 -0.24 -0.04 2.98 2.64 1u88A1 TYR 198 HD2 -0.03 -0.04 -0.13 -0.04 7.15 6.92 1u88A1 TYR 198 HE2 0.09 -0.06 -0.06 -0.04 6.85 6.78 1u88A1 ILE 199 H -0.19 0.05 -0.02 -0.55 8.25 7.53 1u88A1 ILE 199 HA -0.11 0.19 0.83 -0.75 4.18 4.34 1u88A1 ILE 199 HB -0.08 -0.05 -0.02 -0.04 1.89 1.70 1u88A1 ILE 199 HG12 0.02 0.13 -0.16 -0.04 1.49 1.44 1u88A1 ILE 199 HG13 0.03 -0.13 -0.21 -0.04 1.21 0.86 1u88A1 ILE 199 HG23 0.00 0.03 -0.29 -0.04 0.93 0.62 1u88A1 ILE 199 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.79 1u88A1 ALA 200 H -0.16 0.17 0.02 -0.55 8.40 7.88 1u88A1 ALA 200 HA -0.37 0.05 0.33 -0.75 4.34 3.59 1u88A1 ALA 200 HB3 0.08 0.01 0.16 -0.04 1.41 1.62 1u88A1 TRP 201 H 0.25 0.03 0.10 -0.55 7.97 7.80 1u88A1 TRP 201 HA -0.17 -0.00 0.35 -0.75 4.62 4.05 1u88A1 TRP 201 HB2 -0.07 0.02 0.12 -0.04 3.23 3.26 1u88A1 TRP 201 HB3 -0.03 -0.00 0.09 -0.04 3.23 3.25 1u88A1 TRP 201 HD1 0.00 0.01 -0.19 -0.04 7.22 7.00 1u88A1 TRP 201 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 1u88A1 TRP 201 HE3 -0.38 0.06 0.02 -0.04 7.59 7.24 1u88A1 TRP 201 HZ2 -0.12 0.08 -0.00 -0.04 7.44 7.36 1u88A1 TRP 201 HZ3 -0.43 0.07 0.02 -0.04 7.13 6.75 1u88A1 TRP 201 HH2 -0.16 0.04 0.01 -0.04 7.19 7.04 1u88A1 PRO 202 HA -2.30 0.05 0.35 -0.51 4.44 2.02 1u88A1 PRO 202 HB2 -1.10 -0.17 -0.02 -0.04 2.28 0.95 1u88A1 PRO 202 HB3 -1.35 0.08 0.01 -0.04 2.02 0.71 1u88A1 PRO 202 HG2 -0.73 0.03 -0.04 -0.04 2.03 1.25 1u88A1 PRO 202 HG3 -0.77 -0.05 -0.07 -0.04 2.03 1.10 1u88A1 PRO 202 HD2 -0.21 0.21 0.53 -0.04 3.68 4.18 1u88A1 PRO 202 HD3 -0.01 0.07 -0.11 -0.04 3.65 3.56 1u88A1 LEU 203 H -1.19 0.07 0.15 -0.55 8.37 6.85 1u88A1 LEU 203 HA -0.40 0.19 0.86 -0.75 4.35 4.24 1u88A1 LEU 203 HB2 -0.55 -0.03 0.06 -0.04 1.64 1.07 1u88A1 LEU 203 HB3 -0.32 0.01 0.03 -0.04 1.64 1.32 1u88A1 LEU 203 HG -0.60 -0.04 -0.16 -0.04 1.64 0.80 1u88A1 LEU 203 HD13 -0.39 0.02 0.00 -0.04 0.93 0.52 1u88A1 LEU 203 HD23 -0.18 0.04 -0.06 -0.04 0.89 0.64 1u88A1 GLN 204 H -0.66 -0.01 0.03 -0.55 8.47 7.29 1u88A1 GLN 204 HA -0.27 0.17 0.81 -0.75 4.36 4.32 1u88A1 GLN 204 HB2 -0.52 0.08 0.12 -0.04 2.15 1.79 1u88A1 GLN 204 HB3 -0.59 -0.34 0.30 -0.04 2.02 1.35 1u88A1 GLN 204 HG2 -0.51 0.05 -0.02 -0.04 2.40 1.88 1u88A1 GLN 204 HG3 -0.27 0.01 0.05 -0.04 2.39 2.13 1u88A1 GLN 204 HE21 -0.26 0.05 -0.14 -0.04 6.97 6.57 1u88A1 GLN 204 HE22 -0.35 0.03 -0.11 -0.04 7.69 7.23 1u88A1 GLY 205 H -0.34 0.12 0.21 -0.55 8.43 7.87 1u88A1 GLY 205 HA2 -0.84 0.22 0.84 -0.51 4.01 3.72 1u88A1 GLY 205 HA3 -0.24 0.03 0.37 -0.51 4.01 3.67 1u88A1 TRP 206 H -0.38 0.14 0.14 -0.55 7.97 7.32 1u88A1 TRP 206 HA -0.04 0.15 0.36 -0.75 4.62 4.33 1u88A1 TRP 206 HB2 -0.07 0.00 0.11 -0.04 3.23 3.23 1u88A1 TRP 206 HB3 -0.01 0.08 0.21 -0.04 3.23 3.47 1u88A1 TRP 206 HD1 0.04 0.08 0.05 -0.04 7.22 7.34 1u88A1 TRP 206 HE1 0.02 0.18 0.08 -0.04 10.20 10.44 1u88A1 TRP 206 HE3 -0.31 0.04 0.09 -0.04 7.59 7.37 1u88A1 TRP 206 HZ2 0.11 0.09 0.07 -0.04 7.44 7.66 1u88A1 TRP 206 HZ3 -1.20 0.04 -0.04 -0.04 7.13 5.89 1u88A1 TRP 206 HH2 0.46 0.04 0.04 -0.04 7.19 7.69 1u88A1 GLN 207 H 0.02 -0.22 -1.27 -0.55 8.47 6.45 1u88A1 GLN 207 HA 0.10 0.22 0.89 -0.75 4.36 4.81 1u88A1 GLN 207 HB2 0.29 -0.18 0.11 -0.04 2.15 2.33 1u88A1 GLN 207 HB3 0.16 0.05 -0.01 -0.04 2.02 2.18 1u88A1 GLN 207 HG2 0.08 0.02 -0.01 -0.04 2.40 2.44 1u88A1 GLN 207 HG3 0.10 0.10 -0.05 -0.04 2.39 2.49 1u88A1 GLN 207 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.90 1u88A1 GLN 207 HE22 0.04 0.06 -0.03 -0.04 7.69 7.73 1u88A1 ALA 208 H -0.16 -0.19 0.12 -0.55 8.40 7.63 1u88A1 ALA 208 HA -0.45 -0.00 0.49 -0.75 4.34 3.62 1u88A1 ALA 208 HB3 -0.76 -0.01 0.13 -0.04 1.41 0.73 1u88A1 THR 209 H -0.20 0.44 0.29 -0.55 8.28 8.26 1u88A1 THR 209 HA -0.03 0.10 0.31 -0.75 4.39 4.02 1u88A1 THR 209 HB -0.10 0.06 0.04 -0.04 4.32 4.28 1u88A1 THR 209 HG23 0.09 -0.07 0.03 -0.04 1.22 1.23