============================================================================= 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 87.633 -34.689 -42.795 -99.200 -91.000 TRP 8 1.040 84.961 -37.801 -45.879 -99.200 -91.000 TRP6 8 1.020 83.894 -38.108 -47.952 -99.200 -91.000 TYR 23 0.840 92.030 -18.996 -29.337 -99.200 -91.000 TYR 28 0.840 86.566 -21.743 -41.346 -99.200 -91.000 HIS 31 0.900 85.072 -26.497 -51.734 -99.200 -91.000 TYR 33 0.840 84.086 -32.824 -50.820 -99.200 -91.000 TRP 41 1.040 87.654 -37.353 -52.168 -99.200 -91.000 TRP6 41 1.020 89.051 -35.457 -52.029 -99.200 -91.000 PHE 46 1.000 94.293 -37.944 -58.540 -99.200 -91.000 PHE 52 1.000 102.956 -36.069 -51.082 -99.200 -91.000 TYR 57 0.840 90.162 -29.828 -50.397 -99.200 -91.000 TYR 58 0.840 94.065 -23.634 -44.669 -99.200 -91.000 TYR 74 0.840 99.950 -22.416 -43.752 -99.200 -91.000 HIS 79 0.900 97.114 -17.074 -36.468 -99.200 -91.000 TYR 104 0.840 95.732 -40.505 -35.393 -99.200 -91.000 TYR 111 0.840 86.427 -45.616 -39.336 -99.200 -91.000 PHE 115 1.000 82.849 -49.339 -29.545 -99.200 -91.000 PHE 122 1.000 90.656 -46.214 -25.913 -99.200 -91.000 PHE 133 1.000 96.723 -35.167 -22.467 -99.200 -91.000 HIS 139 0.900 99.677 -26.795 -8.784 -99.200 -91.000 TYR 142 0.840 93.189 -22.184 -21.540 -99.200 -91.000 HIS 147 0.900 100.535 -16.646 -23.064 -99.200 -91.000 HIS 150 0.900 98.887 -26.955 -32.285 -99.200 -91.000 PHE 153 1.000 91.021 -24.028 -29.128 -99.200 -91.000 TYR 156 0.840 85.684 -29.049 -26.662 -99.200 -91.000 TYR 164 0.840 79.008 -37.666 -27.879 -99.200 -91.000 PHE 173 1.000 91.515 -39.834 -14.494 -99.200 -91.000 PHE 179 1.000 92.065 -28.206 -21.526 -99.200 -91.000 TYR 192 0.840 82.322 -23.892 -35.054 -99.200 -91.000 TYR 198 0.840 78.889 -28.537 -32.627 -99.200 -91.000 TRP 201 1.040 76.589 -38.817 -34.620 -99.200 -91.000 TRP6 201 1.020 77.638 -39.312 -32.563 -99.200 -91.000 TRP 206 1.040 77.872 -39.343 -42.511 -99.200 -91.000 TRP6 206 1.020 79.493 -38.249 -43.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u87A1 MET 1 HA 0.02 -0.06 0.12 -0.75 4.52 3.84 1u87A1 MET 1 HB2 0.02 0.00 -0.13 -0.04 2.15 1.99 1u87A1 MET 1 HB3 0.02 -0.14 0.07 -0.04 2.03 1.94 1u87A1 MET 1 HG2 0.02 -0.02 0.02 -0.04 2.63 2.60 1u87A1 MET 1 HG3 0.01 -0.00 0.00 -0.04 2.56 2.53 1u87A1 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1u87A1 SER 2 H 0.03 0.08 0.04 -0.55 8.46 8.05 1u87A1 SER 2 HA 0.04 0.23 0.87 -0.75 4.49 4.87 1u87A1 SER 2 HB2 0.06 0.02 -0.12 -0.04 3.95 3.86 1u87A1 SER 2 HB3 0.04 0.00 0.00 -0.04 3.93 3.93 1u87A1 PRO 3 HA -0.10 0.08 0.45 -0.51 4.44 4.35 1u87A1 PRO 3 HB2 0.18 0.16 0.17 -0.04 2.28 2.75 1u87A1 PRO 3 HB3 0.07 -0.08 0.04 -0.04 2.02 2.01 1u87A1 PRO 3 HG2 0.12 0.04 0.13 -0.04 2.03 2.28 1u87A1 PRO 3 HG3 0.06 -0.02 0.15 -0.04 2.03 2.19 1u87A1 PRO 3 HD2 0.07 0.10 0.24 -0.04 3.68 4.05 1u87A1 PRO 3 HD3 0.04 0.29 0.30 -0.04 3.65 4.23 1u87A1 ILE 4 H -0.22 0.37 0.21 -0.55 8.25 8.07 1u87A1 ILE 4 HA 0.11 0.23 1.11 -0.75 4.18 4.87 1u87A1 ILE 4 HB 0.07 -0.10 0.22 -0.04 1.89 2.03 1u87A1 ILE 4 HG12 0.08 0.01 -0.08 -0.04 1.49 1.45 1u87A1 ILE 4 HG13 0.03 -0.00 -0.75 -0.04 1.21 0.44 1u87A1 ILE 4 HG23 0.24 -0.02 -0.12 -0.04 0.93 0.99 1u87A1 ILE 4 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.76 1u87A1 LEU 5 H 0.23 0.52 0.26 -0.55 8.37 8.83 1u87A1 LEU 5 HA 0.25 0.19 1.08 -0.75 4.35 5.11 1u87A1 LEU 5 HB2 0.49 -0.03 -0.02 -0.04 1.64 2.03 1u87A1 LEU 5 HB3 0.42 0.04 0.04 -0.04 1.64 2.09 1u87A1 LEU 5 HG 0.15 -0.03 -0.39 -0.04 1.64 1.33 1u87A1 LEU 5 HD13 0.11 0.00 0.05 -0.04 0.93 1.05 1u87A1 LEU 5 HD23 0.13 -0.02 -0.17 -0.04 0.89 0.79 1u87A1 GLY 6 H -0.17 0.71 0.44 -0.55 8.43 8.86 1u87A1 GLY 6 HA2 -0.02 0.22 1.05 -0.51 4.01 4.75 1u87A1 GLY 6 HA3 -0.74 -0.01 0.35 -0.51 4.01 3.11 1u87A1 PHE 7 H -0.02 0.76 0.42 -0.55 8.34 8.95 1u87A1 PHE 7 HA -0.54 -0.08 0.46 -0.75 4.62 3.71 1u87A1 PHE 7 HB2 -0.16 0.14 0.05 -0.04 3.15 3.13 1u87A1 PHE 7 HB3 -0.06 0.14 -0.17 -0.04 3.06 2.93 1u87A1 PHE 7 HD2 -0.11 0.08 -0.16 -0.04 7.28 7.06 1u87A1 PHE 7 HE2 -0.03 0.07 -0.32 -0.04 7.38 7.06 1u87A1 PHE 7 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.25 1u87A1 TRP 8 H -2.02 0.01 0.06 -0.55 7.97 5.48 1u87A1 TRP 8 HA -0.18 0.03 0.41 -0.75 4.62 4.13 1u87A1 TRP 8 HB2 -0.79 -0.06 -0.07 -0.04 3.23 2.27 1u87A1 TRP 8 HB3 -0.06 -0.06 0.10 -0.04 3.23 3.17 1u87A1 TRP 8 HD1 -0.76 -0.03 -0.04 -0.04 7.22 6.35 1u87A1 TRP 8 HE1 -0.26 0.02 -0.01 -0.04 10.20 9.91 1u87A1 TRP 8 HE3 0.11 0.13 -0.04 -0.04 7.59 7.75 1u87A1 TRP 8 HZ2 -0.10 0.03 -0.02 -0.04 7.44 7.32 1u87A1 TRP 8 HZ3 0.10 -0.06 -0.30 -0.04 7.13 6.83 1u87A1 TRP 8 HH2 0.06 -0.02 -0.02 -0.04 7.19 7.17 1u87A1 LYS 9 H 0.69 0.20 0.05 -0.55 8.42 8.82 1u87A1 LYS 9 HA 0.25 0.25 0.87 -0.75 4.32 4.93 1u87A1 LYS 9 HB2 0.33 -0.06 -0.13 -0.04 1.87 1.97 1u87A1 LYS 9 HB3 0.59 -0.04 0.16 -0.04 1.79 2.46 1u87A1 LYS 9 HG2 0.25 0.03 0.03 -0.04 1.46 1.73 1u87A1 LYS 9 HG3 0.17 0.08 -0.04 -0.04 1.46 1.62 1u87A1 LYS 9 HD2 0.16 -0.01 -0.10 -0.04 1.69 1.70 1u87A1 LYS 9 HD3 0.21 -0.11 -0.04 -0.04 1.68 1.70 1u87A1 LYS 9 HE2 0.13 0.01 -0.00 -0.04 2.99 3.08 1u87A1 LYS 9 HE3 0.09 0.09 -0.05 -0.04 2.99 3.09 1u87A1 ILE 10 H 0.16 0.21 -0.30 -0.55 8.25 7.76 1u87A1 ILE 10 HA -0.22 0.26 0.34 -0.75 4.18 3.80 1u87A1 ILE 10 HB -0.44 -0.05 -0.09 -0.04 1.89 1.27 1u87A1 ILE 10 HG12 -0.16 -0.15 -0.39 -0.04 1.49 0.74 1u87A1 ILE 10 HG13 0.20 -0.01 -0.45 -0.04 1.21 0.91 1u87A1 ILE 10 HG23 -1.27 0.04 -0.18 -0.04 0.93 -0.53 1u87A1 ILE 10 HD13 -0.30 -0.04 -0.38 -0.04 0.88 0.12 1u87A1 LYS 11 H -0.23 0.17 -0.04 -0.55 8.42 7.77 1u87A1 LYS 11 HA -0.06 0.16 0.93 -0.75 4.32 4.60 1u87A1 LYS 11 HB2 -0.22 0.06 0.22 -0.04 1.87 1.89 1u87A1 LYS 11 HB3 -0.11 -0.05 -0.02 -0.04 1.79 1.58 1u87A1 LYS 11 HG2 -0.10 0.04 -0.19 -0.04 1.46 1.16 1u87A1 LYS 11 HG3 -0.24 0.13 -0.30 -0.04 1.46 1.01 1u87A1 LYS 11 HD2 -0.19 -0.06 -0.15 -0.04 1.69 1.24 1u87A1 LYS 11 HD3 -0.04 -0.08 -0.09 -0.04 1.68 1.43 1u87A1 LYS 11 HE2 -0.07 0.10 -0.02 -0.04 2.99 2.96 1u87A1 LYS 11 HE3 -0.14 -0.02 -0.33 -0.04 2.99 2.46 1u87A1 GLY 12 H -0.14 0.52 0.16 -0.55 8.43 8.42 1u87A1 GLY 12 HA2 -0.05 0.10 0.43 -0.51 4.01 3.98 1u87A1 GLY 12 HA3 0.08 -0.12 0.34 -0.51 4.01 3.80 1u87A1 LEU 13 H -0.31 0.04 0.20 -0.55 8.37 7.76 1u87A1 LEU 13 HA -0.14 0.26 0.96 -0.75 4.35 4.69 1u87A1 LEU 13 HB2 -0.10 -0.05 0.15 -0.04 1.64 1.60 1u87A1 LEU 13 HB3 -0.04 0.05 0.02 -0.04 1.64 1.62 1u87A1 LEU 13 HG -0.20 0.04 0.06 -0.04 1.64 1.49 1u87A1 LEU 13 HD13 0.10 -0.01 0.06 -0.04 0.93 1.04 1u87A1 LEU 13 HD23 0.10 -0.05 0.03 -0.04 0.89 0.93 1u87A1 VAL 14 H -0.50 0.33 0.11 -0.55 8.24 7.63 1u87A1 VAL 14 HA -0.29 0.13 0.68 -0.75 4.13 3.90 1u87A1 VAL 14 HB -0.99 -0.07 0.00 -0.04 2.12 1.01 1u87A1 VAL 14 HG13 -0.24 0.05 -0.12 -0.04 0.97 0.63 1u87A1 VAL 14 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 1u87A1 GLN 15 H -0.15 0.45 -0.03 -0.55 8.47 8.19 1u87A1 GLN 15 HA -0.01 0.04 0.30 -0.75 4.36 3.94 1u87A1 GLN 15 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 1u87A1 GLN 15 HB3 -0.03 0.05 -0.03 -0.04 2.02 1.96 1u87A1 GLN 15 HG2 0.07 0.06 -0.09 -0.04 2.40 2.40 1u87A1 GLN 15 HG3 0.09 -0.07 -0.22 -0.04 2.39 2.15 1u87A1 GLN 15 HE21 0.41 0.02 -0.05 -0.04 6.97 7.31 1u87A1 GLN 15 HE22 0.26 -0.06 -0.07 -0.04 7.69 7.78 1u87A1 PRO 16 HA 0.03 0.09 0.20 -0.51 4.44 4.26 1u87A1 PRO 16 HB2 -0.03 0.04 -0.12 -0.04 2.28 2.13 1u87A1 PRO 16 HB3 0.03 -0.04 -0.09 -0.04 2.02 1.88 1u87A1 PRO 16 HG2 -0.06 0.05 -0.02 -0.04 2.03 1.96 1u87A1 PRO 16 HG3 -0.02 0.08 0.00 -0.04 2.03 2.05 1u87A1 PRO 16 HD2 -0.10 0.16 -0.56 -0.04 3.68 3.13 1u87A1 PRO 16 HD3 -0.07 0.14 -0.10 -0.04 3.65 3.58 1u87A1 THR 17 H -0.10 0.29 -0.61 -0.55 8.28 7.31 1u87A1 THR 17 HA -0.12 -0.02 0.37 -0.75 4.39 3.86 1u87A1 THR 17 HB -0.13 0.12 0.01 -0.04 4.32 4.28 1u87A1 THR 17 HG23 -0.17 -0.04 -0.11 -0.04 1.22 0.86 1u87A1 ARG 18 H -0.10 0.42 -0.03 -0.55 8.46 8.20 1u87A1 ARG 18 HA -0.16 0.00 0.28 -0.75 4.34 3.71 1u87A1 ARG 18 HB2 -0.02 0.04 0.17 -0.04 1.90 2.05 1u87A1 ARG 18 HB3 -0.07 0.00 -0.09 -0.04 1.80 1.60 1u87A1 ARG 18 HG2 0.21 0.02 -0.09 -0.04 1.67 1.77 1u87A1 ARG 18 HG3 0.06 -0.04 -0.13 -0.04 1.67 1.52 1u87A1 ARG 18 HD2 0.04 -0.11 -0.21 -0.04 3.22 2.90 1u87A1 ARG 18 HD3 0.18 0.04 -0.07 -0.04 3.22 3.33 1u87A1 LEU 19 H -0.18 0.62 -0.11 -0.55 8.37 8.15 1u87A1 LEU 19 HA -0.47 0.01 0.24 -0.75 4.35 3.38 1u87A1 LEU 19 HB2 -0.25 0.05 0.04 -0.04 1.64 1.44 1u87A1 LEU 19 HB3 -0.50 -0.04 -0.05 -0.04 1.64 1.01 1u87A1 LEU 19 HG -0.01 0.11 -0.06 -0.04 1.64 1.63 1u87A1 LEU 19 HD13 0.28 -0.00 -0.12 -0.04 0.93 1.05 1u87A1 LEU 19 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1u87A1 LEU 20 H -0.37 0.48 -0.24 -0.55 8.37 7.69 1u87A1 LEU 20 HA -0.73 -0.05 0.30 -0.75 4.35 3.11 1u87A1 LEU 20 HB2 -0.08 -0.07 0.09 -0.04 1.64 1.54 1u87A1 LEU 20 HB3 -0.18 0.11 0.14 -0.04 1.64 1.67 1u87A1 LEU 20 HG -0.11 0.08 -0.37 -0.04 1.64 1.20 1u87A1 LEU 20 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 1u87A1 LEU 20 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 1u87A1 LEU 21 H -0.29 0.57 -0.10 -0.55 8.37 8.01 1u87A1 LEU 21 HA -0.23 -0.01 0.27 -0.75 4.35 3.63 1u87A1 LEU 21 HB2 -0.50 0.16 0.11 -0.04 1.64 1.37 1u87A1 LEU 21 HB3 -0.56 -0.02 -0.12 -0.04 1.64 0.89 1u87A1 LEU 21 HG -0.28 0.06 -0.02 -0.04 1.64 1.36 1u87A1 LEU 21 HD13 -0.56 -0.02 -0.16 -0.04 0.93 0.15 1u87A1 LEU 21 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.60 1u87A1 GLU 22 H -0.37 0.64 -0.17 -0.55 8.60 8.15 1u87A1 GLU 22 HA -0.15 -0.01 0.30 -0.75 4.29 3.67 1u87A1 GLU 22 HB2 -0.46 0.17 0.07 -0.04 2.09 1.83 1u87A1 GLU 22 HB3 -0.26 -0.07 -0.16 -0.04 1.99 1.46 1u87A1 GLU 22 HG2 -0.38 0.05 -0.07 -0.04 2.34 1.90 1u87A1 GLU 22 HG3 -1.43 -0.07 -0.13 -0.04 2.34 0.67 1u87A1 TYR 23 H -0.27 0.66 -0.17 -0.55 8.29 7.96 1u87A1 TYR 23 HA -0.16 -0.12 0.41 -0.75 4.56 3.93 1u87A1 TYR 23 HB2 -0.51 -0.09 0.05 -0.04 3.06 2.47 1u87A1 TYR 23 HB3 -0.47 0.26 0.20 -0.04 2.98 2.93 1u87A1 TYR 23 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.08 1u87A1 TYR 23 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1u87A1 LEU 24 H -0.23 0.57 -0.21 -0.55 8.37 7.95 1u87A1 LEU 24 HA -0.52 0.05 0.61 -0.75 4.35 3.75 1u87A1 LEU 24 HB2 -0.26 0.07 0.03 -0.04 1.64 1.43 1u87A1 LEU 24 HB3 -0.42 -0.03 0.11 -0.04 1.64 1.26 1u87A1 LEU 24 HG -0.10 0.05 -0.08 -0.04 1.64 1.47 1u87A1 LEU 24 HD13 -0.46 -0.03 -0.13 -0.04 0.93 0.28 1u87A1 LEU 24 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 1u87A1 GLU 25 H -0.18 0.43 -0.53 -0.55 8.60 7.77 1u87A1 GLU 25 HA -0.06 0.03 0.33 -0.75 4.29 3.83 1u87A1 GLU 25 HB2 -0.09 0.09 -0.09 -0.04 2.09 1.96 1u87A1 GLU 25 HB3 -0.04 -0.07 0.17 -0.04 1.99 2.01 1u87A1 GLU 25 HG2 -0.05 -0.03 0.04 -0.04 2.34 2.27 1u87A1 GLU 25 HG3 -0.13 0.08 -0.07 -0.04 2.34 2.18 1u87A1 GLU 26 H -0.08 0.20 -0.20 -0.55 8.60 7.98 1u87A1 GLU 26 HA 0.01 0.18 0.77 -0.75 4.29 4.50 1u87A1 GLU 26 HB2 -0.11 -0.00 -0.07 -0.04 2.09 1.86 1u87A1 GLU 26 HB3 0.00 0.01 -0.13 -0.04 1.99 1.83 1u87A1 GLU 26 HG2 -0.06 0.11 -0.15 -0.04 2.34 2.20 1u87A1 GLU 26 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.22 1u87A1 LYS 27 H 0.08 0.16 0.13 -0.55 8.42 8.24 1u87A1 LYS 27 HA 0.16 0.13 0.75 -0.75 4.32 4.60 1u87A1 LYS 27 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 1u87A1 LYS 27 HB3 0.08 -0.01 0.09 -0.04 1.79 1.91 1u87A1 LYS 27 HG2 0.07 0.00 -0.08 -0.04 1.46 1.40 1u87A1 LYS 27 HG3 0.07 0.02 0.01 -0.04 1.46 1.51 1u87A1 LYS 27 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 1u87A1 LYS 27 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1u87A1 LYS 27 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1u87A1 LYS 27 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1u87A1 TYR 28 H 0.25 0.25 0.12 -0.55 8.29 8.36 1u87A1 TYR 28 HA 0.05 0.30 0.39 -0.75 4.56 4.55 1u87A1 TYR 28 HB2 0.12 -0.04 -0.10 -0.04 3.06 2.99 1u87A1 TYR 28 HB3 0.10 0.07 -0.48 -0.04 2.98 2.62 1u87A1 TYR 28 HD2 0.09 -0.00 -0.19 -0.04 7.15 7.01 1u87A1 TYR 28 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.73 1u87A1 GLU 29 H 0.06 0.63 0.35 -0.55 8.60 9.09 1u87A1 GLU 29 HA -0.19 0.11 0.88 -0.75 4.29 4.34 1u87A1 GLU 29 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 1u87A1 GLU 29 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 1u87A1 GLU 29 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.12 1u87A1 GLU 29 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 1u87A1 GLU 30 H -0.12 0.15 0.17 -0.55 8.60 8.25 1u87A1 GLU 30 HA 0.06 0.43 1.19 -0.75 4.29 5.22 1u87A1 GLU 30 HB2 -0.11 -0.02 0.04 -0.04 2.09 1.96 1u87A1 GLU 30 HB3 0.03 -0.03 -0.11 -0.04 1.99 1.84 1u87A1 GLU 30 HG2 0.14 0.05 -0.09 -0.04 2.34 2.40 1u87A1 GLU 30 HG3 0.10 -0.01 -0.18 -0.04 2.34 2.20 1u87A1 HIS 31 H 0.18 0.61 0.35 -0.55 8.41 9.00 1u87A1 HIS 31 HA 0.01 0.12 0.78 -0.75 4.63 4.79 1u87A1 HIS 31 HB2 0.08 0.05 0.13 -0.04 3.26 3.48 1u87A1 HIS 31 HB3 0.22 -0.08 0.05 -0.04 3.20 3.34 1u87A1 HIS 31 HD2 -0.05 -0.04 -0.08 -0.04 6.97 6.76 1u87A1 HIS 31 HE1 0.09 0.02 -0.08 -0.04 7.75 7.73 1u87A1 LEU 32 H 0.02 0.23 0.08 -0.55 8.37 8.15 1u87A1 LEU 32 HA 0.31 0.41 1.08 -0.75 4.35 5.40 1u87A1 LEU 32 HB2 0.10 -0.03 0.03 -0.04 1.64 1.70 1u87A1 LEU 32 HB3 0.21 -0.01 -0.14 -0.04 1.64 1.65 1u87A1 LEU 32 HG 0.17 0.13 -0.18 -0.04 1.64 1.72 1u87A1 LEU 32 HD13 0.06 -0.07 -0.41 -0.04 0.93 0.47 1u87A1 LEU 32 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.90 1u87A1 TYR 33 H 0.65 0.26 0.10 -0.55 8.29 8.75 1u87A1 TYR 33 HA 0.18 0.10 0.75 -0.75 4.56 4.84 1u87A1 TYR 33 HB2 0.53 -0.06 0.01 -0.04 3.06 3.50 1u87A1 TYR 33 HB3 0.40 -0.02 -0.08 -0.04 2.98 3.24 1u87A1 TYR 33 HD2 0.12 0.04 -0.12 -0.04 7.15 7.14 1u87A1 TYR 33 HE2 0.22 0.07 -0.20 -0.04 6.85 6.91 1u87A1 GLU 34 H 0.15 0.06 0.16 -0.55 8.60 8.42 1u87A1 GLU 34 HA -0.04 0.28 0.54 -0.75 4.29 4.32 1u87A1 GLU 34 HB2 -0.10 -0.25 0.17 -0.04 2.09 1.86 1u87A1 GLU 34 HB3 -0.18 0.01 0.25 -0.04 1.99 2.03 1u87A1 GLU 34 HG2 0.03 -0.00 0.13 -0.04 2.34 2.45 1u87A1 GLU 34 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 1u87A1 ARG 35 H -0.70 0.24 0.20 -0.55 8.46 7.65 1u87A1 ARG 35 HA -1.56 0.10 0.51 -0.75 4.34 2.64 1u87A1 ARG 35 HB2 -1.67 0.07 0.17 -0.04 1.90 0.43 1u87A1 ARG 35 HB3 -0.61 0.01 0.11 -0.04 1.80 1.26 1u87A1 ARG 35 HG2 -0.40 0.01 0.03 -0.04 1.67 1.27 1u87A1 ARG 35 HG3 -0.65 -0.06 0.11 -0.04 1.67 1.03 1u87A1 ARG 35 HD2 -0.41 0.03 0.05 -0.04 3.22 2.84 1u87A1 ARG 35 HD3 -0.24 0.00 -0.00 -0.04 3.22 2.94 1u87A1 ASP 36 H -0.26 -0.04 -0.14 -0.55 8.40 7.41 1u87A1 ASP 36 HA -0.12 0.29 0.90 -0.75 4.63 4.95 1u87A1 ASP 36 HB2 -0.05 0.05 0.06 -0.04 2.71 2.73 1u87A1 ASP 36 HB3 -0.11 0.08 0.02 -0.04 2.70 2.64 1u87A1 GLU 37 H -0.02 0.02 -0.19 -0.55 8.60 7.86 1u87A1 GLU 37 HA 0.11 0.15 0.51 -0.75 4.29 4.31 1u87A1 GLU 37 HB2 0.29 0.01 0.13 -0.04 2.09 2.47 1u87A1 GLU 37 HB3 0.17 0.05 0.22 -0.04 1.99 2.40 1u87A1 GLU 37 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1u87A1 GLU 37 HG3 0.02 -0.15 0.15 -0.04 2.34 2.32 1u87A1 GLY 38 H 0.11 0.25 -1.06 -0.55 8.43 7.19 1u87A1 GLY 38 HA2 0.75 0.05 0.22 -0.51 4.01 4.52 1u87A1 GLY 38 HA3 0.26 0.13 0.21 -0.51 4.01 4.10 1u87A1 ASP 39 H 0.22 -0.03 -0.80 -0.55 8.40 7.24 1u87A1 ASP 39 HA 0.18 0.17 0.88 -0.75 4.63 5.11 1u87A1 ASP 39 HB2 0.08 0.04 -0.08 -0.04 2.71 2.71 1u87A1 ASP 39 HB3 0.09 0.07 -0.02 -0.04 2.70 2.81 1u87A1 LYS 40 H 0.23 0.09 0.03 -0.55 8.42 8.22 1u87A1 LYS 40 HA 0.13 0.08 0.38 -0.75 4.32 4.16 1u87A1 LYS 40 HB2 0.14 -0.07 0.20 -0.04 1.87 2.10 1u87A1 LYS 40 HB3 0.30 0.10 0.14 -0.04 1.79 2.29 1u87A1 LYS 40 HG2 0.08 0.02 -0.04 -0.04 1.46 1.48 1u87A1 LYS 40 HG3 0.07 0.02 0.09 -0.04 1.46 1.60 1u87A1 LYS 40 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1u87A1 LYS 40 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 1u87A1 LYS 40 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 1u87A1 LYS 40 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1u87A1 TRP 41 H 0.50 0.14 -0.60 -0.55 7.97 7.47 1u87A1 TRP 41 HA 0.30 0.10 0.37 -0.75 4.62 4.63 1u87A1 TRP 41 HB2 -0.37 0.00 -0.08 -0.04 3.23 2.74 1u87A1 TRP 41 HB3 0.03 0.02 -0.10 -0.04 3.23 3.14 1u87A1 TRP 41 HD1 -0.03 0.07 -0.06 -0.04 7.22 7.16 1u87A1 TRP 41 HE1 -0.10 0.02 -0.12 -0.04 10.20 9.96 1u87A1 TRP 41 HE3 -0.12 0.00 -0.13 -0.04 7.59 7.30 1u87A1 TRP 41 HZ2 -0.12 -0.02 -0.22 -0.04 7.44 7.04 1u87A1 TRP 41 HZ3 0.13 0.03 -0.17 -0.04 7.13 7.07 1u87A1 TRP 41 HH2 -0.04 0.07 -0.07 -0.04 7.19 7.11 1u87A1 ARG 42 H 0.20 0.16 -0.13 -0.55 8.46 8.13 1u87A1 ARG 42 HA -0.44 0.01 0.27 -0.75 4.34 3.42 1u87A1 ARG 42 HB2 0.03 0.07 0.10 -0.04 1.90 2.06 1u87A1 ARG 42 HB3 -0.02 0.01 0.08 -0.04 1.80 1.82 1u87A1 ARG 42 HG2 0.13 -0.03 0.10 -0.04 1.67 1.84 1u87A1 ARG 42 HG3 0.26 0.10 0.25 -0.04 1.67 2.24 1u87A1 ARG 42 HD2 0.12 -0.14 0.13 -0.04 3.22 3.29 1u87A1 ARG 42 HD3 0.08 -0.02 0.04 -0.04 3.22 3.28 1u87A1 ASN 43 H -0.03 0.23 -1.03 -0.55 8.53 7.16 1u87A1 ASN 43 HA -0.08 0.08 0.57 -0.75 4.76 4.58 1u87A1 ASN 43 HB2 0.00 0.00 0.02 -0.04 2.88 2.87 1u87A1 ASN 43 HB3 0.02 0.07 0.13 -0.04 2.79 2.97 1u87A1 ASN 43 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1u87A1 ASN 43 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1u87A1 LYS 44 H -0.03 0.34 0.15 -0.55 8.42 8.33 1u87A1 LYS 44 HA -0.06 -0.01 0.47 -0.75 4.32 3.96 1u87A1 LYS 44 HB2 0.09 0.07 0.06 -0.04 1.87 2.04 1u87A1 LYS 44 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1u87A1 LYS 44 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1u87A1 LYS 44 HG3 0.07 0.09 0.12 -0.04 1.46 1.70 1u87A1 LYS 44 HD2 0.15 0.00 -0.01 -0.04 1.69 1.80 1u87A1 LYS 44 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 1u87A1 LYS 44 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 1u87A1 LYS 44 HE3 0.08 0.00 0.01 -0.04 2.99 3.04 1u87A1 LYS 45 H -0.52 0.41 -0.75 -0.55 8.42 7.00 1u87A1 LYS 45 HA -1.28 -0.04 0.13 -0.75 4.32 2.38 1u87A1 LYS 45 HB2 -1.33 -0.05 -0.22 -0.04 1.87 0.22 1u87A1 LYS 45 HB3 -0.17 0.15 -0.13 -0.04 1.79 1.59 1u87A1 LYS 45 HG2 -0.64 0.01 -0.07 -0.04 1.46 0.73 1u87A1 LYS 45 HG3 -0.83 -0.08 -0.10 -0.04 1.46 0.40 1u87A1 LYS 45 HD2 -0.22 -0.06 -0.09 -0.04 1.69 1.28 1u87A1 LYS 45 HD3 0.14 0.05 -0.09 -0.04 1.68 1.75 1u87A1 LYS 45 HE2 -0.21 0.04 -0.11 -0.04 2.99 2.67 1u87A1 LYS 45 HE3 0.12 -0.05 -0.17 -0.04 2.99 2.85 1u87A1 PHE 46 H 0.03 0.06 -0.67 -0.55 8.34 7.20 1u87A1 PHE 46 HA -0.16 0.19 1.00 -0.75 4.62 4.89 1u87A1 PHE 46 HB2 -0.14 0.03 0.05 -0.04 3.15 3.04 1u87A1 PHE 46 HB3 -0.11 -0.00 -0.02 -0.04 3.06 2.89 1u87A1 PHE 46 HD2 -0.17 -0.04 -0.17 -0.04 7.28 6.85 1u87A1 PHE 46 HE2 -0.12 -0.01 -0.06 -0.04 7.38 7.15 1u87A1 PHE 46 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.15 1u87A1 GLU 47 H 0.00 0.07 0.07 -0.55 8.60 8.20 1u87A1 GLU 47 HA -0.01 0.04 0.31 -0.75 4.29 3.86 1u87A1 GLU 47 HB2 -0.05 0.00 0.09 -0.04 2.09 2.10 1u87A1 GLU 47 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 1u87A1 GLU 47 HG2 -0.03 0.02 0.13 -0.04 2.34 2.42 1u87A1 GLU 47 HG3 -0.03 -0.05 -0.09 -0.04 2.34 2.13 1u87A1 LEU 48 H -0.12 0.20 -0.72 -0.55 8.37 7.18 1u87A1 LEU 48 HA -0.10 0.09 0.42 -0.75 4.35 4.01 1u87A1 LEU 48 HB2 -0.24 0.01 -0.08 -0.04 1.64 1.29 1u87A1 LEU 48 HB3 -0.25 -0.04 -0.14 -0.04 1.64 1.18 1u87A1 LEU 48 HG -0.16 -0.00 -0.08 -0.04 1.64 1.36 1u87A1 LEU 48 HD13 -0.59 -0.01 -0.15 -0.04 0.93 0.14 1u87A1 LEU 48 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 1u87A1 GLY 49 H -0.10 0.37 0.01 -0.55 8.43 8.16 1u87A1 GLY 49 HA2 -0.06 0.03 0.23 -0.51 4.01 3.70 1u87A1 GLY 49 HA3 -0.06 0.18 0.76 -0.51 4.01 4.38 1u87A1 LEU 50 H -0.13 0.08 0.04 -0.55 8.37 7.81 1u87A1 LEU 50 HA -0.04 0.16 0.59 -0.75 4.35 4.31 1u87A1 LEU 50 HB2 -0.11 0.05 0.04 -0.04 1.64 1.57 1u87A1 LEU 50 HB3 -0.01 -0.03 -0.18 -0.04 1.64 1.38 1u87A1 LEU 50 HG -0.16 -0.09 -0.21 -0.04 1.64 1.13 1u87A1 LEU 50 HD13 -0.18 0.03 -0.07 -0.04 0.93 0.67 1u87A1 LEU 50 HD23 -0.08 0.04 -0.29 -0.04 0.89 0.52 1u87A1 GLU 51 H -0.01 0.22 0.13 -0.55 8.60 8.39 1u87A1 GLU 51 HA -0.20 0.14 0.52 -0.75 4.29 3.99 1u87A1 GLU 51 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1u87A1 GLU 51 HB3 -0.30 0.00 0.14 -0.04 1.99 1.79 1u87A1 GLU 51 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.24 1u87A1 GLU 51 HG3 -0.02 0.04 0.08 -0.04 2.34 2.39 1u87A1 PHE 52 H 0.05 -0.07 -0.53 -0.55 8.34 7.24 1u87A1 PHE 52 HA -0.06 0.22 0.58 -0.75 4.62 4.61 1u87A1 PHE 52 HB2 -0.02 -0.10 -0.03 -0.04 3.15 2.96 1u87A1 PHE 52 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.08 1u87A1 PHE 52 HD2 -0.02 -0.05 -0.10 -0.04 7.28 7.07 1u87A1 PHE 52 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 1u87A1 PHE 52 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.24 1u87A1 PRO 53 HA 0.02 -0.07 0.37 -0.51 4.44 4.25 1u87A1 PRO 53 HB2 -0.43 -0.07 0.06 -0.04 2.28 1.80 1u87A1 PRO 53 HB3 -0.36 0.27 0.19 -0.04 2.02 2.07 1u87A1 PRO 53 HG2 -0.71 0.03 0.15 -0.04 2.03 1.46 1u87A1 PRO 53 HG3 -0.29 -0.12 0.18 -0.04 2.03 1.76 1u87A1 PRO 53 HD2 -0.28 0.10 -0.07 -0.04 3.68 3.39 1u87A1 PRO 53 HD3 -0.19 0.29 -0.41 -0.04 3.65 3.29 1u87A1 ASN 54 H 0.28 0.32 0.23 -0.55 8.53 8.81 1u87A1 ASN 54 HA 0.27 0.04 0.35 -0.75 4.76 4.67 1u87A1 ASN 54 HB2 0.12 0.38 -0.29 -0.04 2.88 3.05 1u87A1 ASN 54 HB3 0.11 -0.13 -0.08 -0.04 2.79 2.65 1u87A1 ASN 54 HD21 0.07 -0.04 0.06 -0.04 7.03 7.08 1u87A1 ASN 54 HD22 0.08 0.09 0.04 -0.04 7.74 7.91 1u87A1 LEU 55 H 0.01 0.21 0.16 -0.55 8.37 8.20 1u87A1 LEU 55 HA -0.08 0.18 0.88 -0.75 4.35 4.57 1u87A1 LEU 55 HB2 -0.50 -0.01 0.06 -0.04 1.64 1.16 1u87A1 LEU 55 HB3 -0.45 -0.06 -0.00 -0.04 1.64 1.08 1u87A1 LEU 55 HG -1.74 0.05 -0.34 -0.04 1.64 -0.44 1u87A1 LEU 55 HD13 -2.42 -0.04 -0.09 -0.04 0.93 -1.66 1u87A1 LEU 55 HD23 -0.79 0.01 -0.01 -0.04 0.89 0.06 1u87A1 PRO 56 HA 0.03 0.05 0.52 -0.51 4.44 4.52 1u87A1 PRO 56 HB2 -0.02 0.26 0.12 -0.04 2.28 2.60 1u87A1 PRO 56 HB3 -0.01 -0.10 0.17 -0.04 2.02 2.04 1u87A1 PRO 56 HG2 -0.06 0.02 -0.11 -0.04 2.03 1.84 1u87A1 PRO 56 HG3 -0.29 0.02 -0.02 -0.04 2.03 1.70 1u87A1 PRO 56 HD2 -0.02 -0.08 0.32 -0.04 3.68 3.86 1u87A1 PRO 56 HD3 -0.25 0.02 0.20 -0.04 3.65 3.58 1u87A1 TYR 57 H -0.23 0.54 0.34 -0.55 8.29 8.39 1u87A1 TYR 57 HA 0.09 0.33 1.00 -0.75 4.56 5.22 1u87A1 TYR 57 HB2 0.09 0.05 0.07 -0.04 3.06 3.22 1u87A1 TYR 57 HB3 0.09 0.06 -0.03 -0.04 2.98 3.05 1u87A1 TYR 57 HD2 0.06 0.07 -0.24 -0.04 7.15 7.00 1u87A1 TYR 57 HE2 0.14 0.01 -0.15 -0.04 6.85 6.81 1u87A1 TYR 58 H 0.33 0.53 0.27 -0.55 8.29 8.87 1u87A1 TYR 58 HA 0.18 0.28 0.96 -0.75 4.56 5.23 1u87A1 TYR 58 HB2 0.08 0.00 -0.30 -0.04 3.06 2.81 1u87A1 TYR 58 HB3 0.08 -0.09 0.02 -0.04 2.98 2.96 1u87A1 TYR 58 HD2 0.12 -0.05 -0.15 -0.04 7.15 7.03 1u87A1 TYR 58 HE2 0.25 0.01 -0.14 -0.04 6.85 6.93 1u87A1 ILE 59 H -0.11 0.66 0.29 -0.55 8.25 8.54 1u87A1 ILE 59 HA -0.03 0.28 1.17 -0.75 4.18 4.85 1u87A1 ILE 59 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1u87A1 ILE 59 HG12 0.18 -0.06 0.01 -0.04 1.49 1.58 1u87A1 ILE 59 HG13 0.05 0.03 0.20 -0.04 1.21 1.45 1u87A1 ILE 59 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 1u87A1 ILE 59 HD13 0.04 0.00 -0.05 -0.04 0.88 0.84 1u87A1 ASP 60 H -0.04 0.60 0.35 -0.55 8.40 8.76 1u87A1 ASP 60 HA -0.11 0.21 0.74 -0.75 4.63 4.72 1u87A1 ASP 60 HB2 0.20 0.03 0.02 -0.04 2.71 2.92 1u87A1 ASP 60 HB3 0.11 -0.31 0.11 -0.04 2.70 2.57 1u87A1 GLY 61 H -0.02 0.17 0.02 -0.55 8.43 8.05 1u87A1 GLY 61 HA2 -0.00 0.02 0.27 -0.51 4.01 3.80 1u87A1 GLY 61 HA3 0.01 0.23 0.43 -0.51 4.01 4.17 1u87A1 ASP 62 H 0.03 -0.43 -0.74 -0.55 8.40 6.71 1u87A1 ASP 62 HA 0.03 0.20 0.72 -0.75 4.63 4.83 1u87A1 ASP 62 HB2 0.10 0.04 -0.06 -0.04 2.71 2.75 1u87A1 ASP 62 HB3 0.11 -0.05 -0.09 -0.04 2.70 2.63 1u87A1 VAL 63 H 0.02 -0.24 0.17 -0.55 8.24 7.64 1u87A1 VAL 63 HA -0.03 0.23 0.62 -0.75 4.13 4.20 1u87A1 VAL 63 HB -0.16 -0.01 -0.01 -0.04 2.12 1.90 1u87A1 VAL 63 HG13 -0.11 0.02 -0.25 -0.04 0.97 0.59 1u87A1 VAL 63 HG23 -0.24 -0.01 -0.14 -0.04 0.95 0.51 1u87A1 LYS 64 H -0.03 0.25 0.07 -0.55 8.42 8.16 1u87A1 LYS 64 HA 0.02 0.23 0.97 -0.75 4.32 4.79 1u87A1 LYS 64 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.00 1u87A1 LYS 64 HB3 -0.02 0.01 -0.06 -0.04 1.79 1.69 1u87A1 LYS 64 HG2 -0.02 -0.02 -0.36 -0.04 1.46 1.02 1u87A1 LYS 64 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.24 1u87A1 LYS 64 HD2 -0.04 0.19 -0.10 -0.04 1.69 1.70 1u87A1 LYS 64 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.49 1u87A1 LYS 64 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1u87A1 LYS 64 HE3 -0.03 0.15 0.04 -0.04 2.99 3.10 1u87A1 LEU 65 H 0.11 0.73 0.28 -0.55 8.37 8.94 1u87A1 LEU 65 HA 0.04 0.19 1.10 -0.75 4.35 4.93 1u87A1 LEU 65 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 1u87A1 LEU 65 HB3 0.02 0.14 -0.04 -0.04 1.64 1.72 1u87A1 LEU 65 HG -0.11 -0.11 -0.21 -0.04 1.64 1.16 1u87A1 LEU 65 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.49 1u87A1 LEU 65 HD23 -0.10 0.03 -0.08 -0.04 0.89 0.70 1u87A1 THR 66 H 0.06 0.22 0.22 -0.55 8.28 8.23 1u87A1 THR 66 HA 0.13 0.30 0.78 -0.75 4.39 4.84 1u87A1 THR 66 HB 0.08 -0.01 -0.06 -0.04 4.32 4.29 1u87A1 THR 66 HG23 0.14 0.07 -0.14 -0.04 1.22 1.25 1u87A1 GLN 67 H 0.05 0.18 -0.04 -0.55 8.47 8.12 1u87A1 GLN 67 HA 0.01 -0.00 0.38 -0.75 4.36 3.99 1u87A1 GLN 67 HB2 -0.03 0.41 0.47 -0.04 2.15 2.96 1u87A1 GLN 67 HB3 -0.02 -0.16 0.10 -0.04 2.02 1.89 1u87A1 GLN 67 HG2 -0.06 0.02 -0.27 -0.04 2.40 2.05 1u87A1 GLN 67 HG3 -0.11 0.03 -0.05 -0.04 2.39 2.22 1u87A1 GLN 67 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1u87A1 GLN 67 HE22 -0.04 0.08 -0.03 -0.04 7.69 7.66 1u87A1 SER 68 H 0.01 0.18 0.09 -0.55 8.46 8.20 1u87A1 SER 68 HA -0.05 0.13 0.28 -0.75 4.49 4.10 1u87A1 SER 68 HB2 -0.06 0.11 -0.03 -0.04 3.95 3.92 1u87A1 SER 68 HB3 -0.12 0.05 0.07 -0.04 3.93 3.88 1u87A1 MET 69 H 0.01 0.11 -0.11 -0.55 8.47 7.93 1u87A1 MET 69 HA -0.01 0.09 0.35 -0.75 4.52 4.19 1u87A1 MET 69 HB2 0.03 -0.01 0.06 -0.04 2.15 2.18 1u87A1 MET 69 HB3 0.02 0.05 -0.06 -0.04 2.03 2.00 1u87A1 MET 69 HG2 0.06 -0.02 0.02 -0.04 2.63 2.65 1u87A1 MET 69 HG3 0.06 0.05 -0.01 -0.04 2.56 2.61 1u87A1 MET 69 HE3 0.08 -0.00 -0.04 -0.04 2.10 2.10 1u87A1 ALA 70 H -0.01 0.15 -0.35 -0.55 8.40 7.63 1u87A1 ALA 70 HA -0.01 0.02 0.37 -0.75 4.34 3.96 1u87A1 ALA 70 HB3 -0.02 0.09 0.09 -0.04 1.41 1.53 1u87A1 ILE 71 H -0.03 0.38 -0.36 -0.55 8.25 7.68 1u87A1 ILE 71 HA -0.05 0.04 0.31 -0.75 4.18 3.73 1u87A1 ILE 71 HB -0.09 0.12 0.03 -0.04 1.89 1.91 1u87A1 ILE 71 HG12 0.04 -0.06 -0.23 -0.04 1.49 1.19 1u87A1 ILE 71 HG13 0.01 0.22 -0.36 -0.04 1.21 1.04 1u87A1 ILE 71 HG23 -0.32 -0.01 -0.31 -0.04 0.93 0.25 1u87A1 ILE 71 HD13 0.06 0.01 -0.46 -0.04 0.88 0.44 1u87A1 ILE 72 H -0.09 0.44 -0.12 -0.55 8.25 7.93 1u87A1 ILE 72 HA -0.16 0.08 0.40 -0.75 4.18 3.75 1u87A1 ILE 72 HB -0.09 0.04 0.03 -0.04 1.89 1.82 1u87A1 ILE 72 HG12 -0.15 -0.05 -0.16 -0.04 1.49 1.10 1u87A1 ILE 72 HG13 -0.11 0.03 -0.01 -0.04 1.21 1.08 1u87A1 ILE 72 HG23 -0.07 0.05 -0.07 -0.04 0.93 0.80 1u87A1 ILE 72 HD13 0.02 0.00 -0.29 -0.04 0.88 0.57 1u87A1 ARG 73 H -0.09 0.45 -0.23 -0.55 8.46 8.04 1u87A1 ARG 73 HA -0.31 0.01 0.35 -0.75 4.34 3.64 1u87A1 ARG 73 HB2 -0.02 0.10 0.06 -0.04 1.90 2.00 1u87A1 ARG 73 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 1u87A1 ARG 73 HG2 -0.06 -0.08 -0.02 -0.04 1.67 1.47 1u87A1 ARG 73 HG3 -0.03 0.55 0.10 -0.04 1.67 2.25 1u87A1 ARG 73 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.08 1u87A1 ARG 73 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 1u87A1 TYR 74 H 0.06 0.45 -0.32 -0.55 8.29 7.93 1u87A1 TYR 74 HA -0.05 -0.01 0.32 -0.75 4.56 4.07 1u87A1 TYR 74 HB2 -0.04 0.08 0.10 -0.04 3.06 3.16 1u87A1 TYR 74 HB3 -0.13 0.18 0.15 -0.04 2.98 3.14 1u87A1 TYR 74 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.04 1u87A1 TYR 74 HE2 0.18 -0.01 -0.09 -0.04 6.85 6.89 1u87A1 ILE 75 H -0.11 0.49 -0.13 -0.55 8.25 7.95 1u87A1 ILE 75 HA -0.25 0.03 0.22 -0.75 4.18 3.43 1u87A1 ILE 75 HB -0.16 0.05 0.03 -0.04 1.89 1.77 1u87A1 ILE 75 HG12 -0.29 -0.02 -0.02 -0.04 1.49 1.13 1u87A1 ILE 75 HG13 -0.33 0.22 0.09 -0.04 1.21 1.14 1u87A1 ILE 75 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.69 1u87A1 ILE 75 HD13 -0.36 -0.04 -0.10 -0.04 0.88 0.34 1u87A1 ALA 76 H -0.13 0.31 -0.72 -0.55 8.40 7.32 1u87A1 ALA 76 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1u87A1 ALA 76 HB3 -0.16 0.02 0.01 -0.04 1.41 1.24 1u87A1 ASP 77 H -0.07 0.98 0.14 -0.55 8.40 8.90 1u87A1 ASP 77 HA -0.01 -0.18 0.30 -0.75 4.63 3.98 1u87A1 ASP 77 HB2 -0.00 0.08 0.08 -0.04 2.71 2.83 1u87A1 ASP 77 HB3 -0.03 0.09 0.01 -0.04 2.70 2.73 1u87A1 LYS 78 H -0.20 0.48 -0.78 -0.55 8.42 7.37 1u87A1 LYS 78 HA -0.22 0.03 0.57 -0.75 4.32 3.95 1u87A1 LYS 78 HB2 -0.42 0.17 0.03 -0.04 1.87 1.60 1u87A1 LYS 78 HB3 -0.44 -0.03 0.18 -0.04 1.79 1.46 1u87A1 LYS 78 HG2 -0.39 -0.07 -0.14 -0.04 1.46 0.82 1u87A1 LYS 78 HG3 -0.93 -0.03 -0.17 -0.04 1.46 0.29 1u87A1 LYS 78 HD2 -0.28 -0.06 -0.06 -0.04 1.69 1.25 1u87A1 LYS 78 HD3 -0.25 0.03 -0.00 -0.04 1.68 1.41 1u87A1 LYS 78 HE2 -0.17 0.03 0.03 -0.04 2.99 2.84 1u87A1 LYS 78 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1u87A1 HIS 79 H -0.04 0.07 -0.65 -0.55 8.41 7.25 1u87A1 HIS 79 HA -0.03 0.11 0.55 -0.75 4.63 4.51 1u87A1 HIS 79 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 1u87A1 HIS 79 HB3 -0.00 -0.08 0.23 -0.04 3.20 3.31 1u87A1 HIS 79 HD2 -0.04 -0.09 0.13 -0.04 6.97 6.93 1u87A1 HIS 79 HE1 -0.08 -0.10 -0.01 -0.04 7.75 7.52 1u87A1 ASN 80 H -0.00 0.30 0.08 -0.55 8.53 8.36 1u87A1 ASN 80 HA 0.01 0.02 0.43 -0.75 4.76 4.47 1u87A1 ASN 80 HB2 0.04 0.26 -0.12 -0.04 2.88 3.02 1u87A1 ASN 80 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 1u87A1 ASN 80 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1u87A1 ASN 80 HD22 0.03 0.06 -0.13 -0.04 7.74 7.66 1u87A1 MET 81 H 0.09 0.24 -1.09 -0.55 8.47 7.16 1u87A1 MET 81 HA 0.05 0.10 0.26 -0.75 4.52 4.17 1u87A1 MET 81 HB2 0.09 -0.03 -0.09 -0.04 2.15 2.08 1u87A1 MET 81 HB3 0.10 -0.11 0.12 -0.04 2.03 2.10 1u87A1 MET 81 HG2 0.10 0.02 0.03 -0.04 2.63 2.73 1u87A1 MET 81 HG3 0.13 0.18 0.02 -0.04 2.56 2.86 1u87A1 MET 81 HE3 0.19 -0.01 -0.12 -0.04 2.10 2.12 1u87A1 LEU 82 H 0.03 0.10 -0.71 -0.55 8.37 7.24 1u87A1 LEU 82 HA 0.09 0.10 0.63 -0.75 4.35 4.42 1u87A1 LEU 82 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.55 1u87A1 LEU 82 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 1u87A1 LEU 82 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 1u87A1 LEU 82 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1u87A1 LEU 82 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 1u87A1 GLY 83 H 0.02 0.44 0.06 -0.55 8.43 8.40 1u87A1 GLY 83 HA2 0.01 0.07 0.19 -0.51 4.01 3.77 1u87A1 GLY 83 HA3 0.01 -0.07 0.42 -0.51 4.01 3.87 1u87A1 GLY 84 H 0.00 -0.23 0.24 -0.55 8.43 7.89 1u87A1 GLY 84 HA2 -0.00 0.24 0.78 -0.51 4.01 4.52 1u87A1 GLY 84 HA3 -0.01 0.04 0.34 -0.51 4.01 3.88 1u87A1 CYS 85 H 0.00 -0.06 0.31 -0.55 8.50 8.20 1u87A1 CYS 85 HA 0.00 0.26 0.64 -0.75 4.58 4.74 1u87A1 CYS 85 HB2 0.00 0.07 0.14 -0.04 2.97 3.14 1u87A1 CYS 85 HB3 0.00 0.19 -0.20 -0.04 2.97 2.92 1u87A1 PRO 86 HA 0.01 0.06 0.38 -0.51 4.44 4.37 1u87A1 PRO 86 HB2 0.00 -0.01 0.12 -0.04 2.28 2.34 1u87A1 PRO 86 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1u87A1 PRO 86 HG2 0.00 0.10 0.10 -0.04 2.03 2.19 1u87A1 PRO 86 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1u87A1 PRO 86 HD2 0.00 0.14 0.21 -0.04 3.68 3.98 1u87A1 PRO 86 HD3 0.00 0.20 0.23 -0.04 3.65 4.05 1u87A1 LYS 87 H 0.00 0.11 -0.20 -0.55 8.42 7.77 1u87A1 LYS 87 HA -0.00 0.10 0.39 -0.75 4.32 4.05 1u87A1 LYS 87 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1u87A1 LYS 87 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 1u87A1 LYS 87 HG2 -0.00 0.02 -0.20 -0.04 1.46 1.23 1u87A1 LYS 87 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 1u87A1 LYS 87 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 1u87A1 LYS 87 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1u87A1 LYS 87 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1u87A1 LYS 87 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1u87A1 GLU 88 H -0.00 0.12 0.01 -0.55 8.60 8.18 1u87A1 GLU 88 HA -0.00 0.15 0.51 -0.75 4.29 4.19 1u87A1 GLU 88 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1u87A1 GLU 88 HB3 -0.00 -0.26 0.24 -0.04 1.99 1.93 1u87A1 GLU 88 HG2 -0.00 0.03 -0.18 -0.04 2.34 2.14 1u87A1 GLU 88 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 1u87A1 ARG 89 H 0.01 0.35 0.01 -0.55 8.46 8.27 1u87A1 ARG 89 HA 0.02 0.26 0.53 -0.75 4.34 4.40 1u87A1 ARG 89 HB2 0.01 0.02 -0.01 -0.04 1.90 1.88 1u87A1 ARG 89 HB3 0.02 0.01 -0.07 -0.04 1.80 1.72 1u87A1 ARG 89 HG2 0.03 0.31 -0.30 -0.04 1.67 1.66 1u87A1 ARG 89 HG3 0.01 -0.29 -0.02 -0.04 1.67 1.34 1u87A1 ARG 89 HD2 0.02 0.03 -0.15 -0.04 3.22 3.08 1u87A1 ARG 89 HD3 0.02 0.01 -0.25 -0.04 3.22 2.96 1u87A1 ALA 90 H 0.01 0.57 -0.16 -0.55 8.40 8.27 1u87A1 ALA 90 HA 0.01 0.01 0.52 -0.75 4.34 4.13 1u87A1 ALA 90 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1u87A1 GLU 91 H 0.00 0.39 -0.61 -0.55 8.60 7.83 1u87A1 GLU 91 HA -0.01 0.06 0.62 -0.75 4.29 4.21 1u87A1 GLU 91 HB2 -0.01 0.12 0.23 -0.04 2.09 2.40 1u87A1 GLU 91 HB3 -0.01 0.12 0.20 -0.04 1.99 2.26 1u87A1 GLU 91 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1u87A1 GLU 91 HG3 -0.01 -0.04 0.10 -0.04 2.34 2.35 1u87A1 ILE 92 H 0.01 0.41 0.06 -0.55 8.25 8.17 1u87A1 ILE 92 HA -0.03 0.07 0.49 -0.75 4.18 3.96 1u87A1 ILE 92 HB 0.04 0.14 0.19 -0.04 1.89 2.21 1u87A1 ILE 92 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 1u87A1 ILE 92 HG13 0.01 0.10 0.07 -0.04 1.21 1.34 1u87A1 ILE 92 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.75 1u87A1 ILE 92 HD13 0.04 0.06 -0.04 -0.04 0.88 0.90 1u87A1 SER 93 H 0.02 0.47 -0.15 -0.55 8.46 8.25 1u87A1 SER 93 HA 0.04 -0.01 0.38 -0.75 4.49 4.14 1u87A1 SER 93 HB2 0.02 0.14 0.12 -0.04 3.95 4.19 1u87A1 SER 93 HB3 0.03 -0.05 0.03 -0.04 3.93 3.89 1u87A1 MET 94 H 0.00 0.43 -0.37 -0.55 8.47 7.99 1u87A1 MET 94 HA -0.00 -0.02 0.33 -0.75 4.52 4.07 1u87A1 MET 94 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 1u87A1 MET 94 HB3 -0.02 0.18 0.19 -0.04 2.03 2.35 1u87A1 MET 94 HG2 -0.05 0.00 -0.26 -0.04 2.63 2.29 1u87A1 MET 94 HG3 -0.03 -0.06 -0.00 -0.04 2.56 2.43 1u87A1 MET 94 HE3 -0.03 0.02 0.06 -0.04 2.10 2.11 1u87A1 LEU 95 H -0.01 0.57 -0.19 -0.55 8.37 8.19 1u87A1 LEU 95 HA 0.03 0.02 0.38 -0.75 4.35 4.03 1u87A1 LEU 95 HB2 -0.03 0.10 0.20 -0.04 1.64 1.87 1u87A1 LEU 95 HB3 0.03 -0.12 -0.01 -0.04 1.64 1.50 1u87A1 LEU 95 HG -0.01 0.05 0.08 -0.04 1.64 1.73 1u87A1 LEU 95 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1u87A1 LEU 95 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1u87A1 GLU 96 H -0.01 0.81 -0.25 -0.55 8.60 8.60 1u87A1 GLU 96 HA -0.01 -0.08 0.41 -0.75 4.29 3.85 1u87A1 GLU 96 HB2 0.02 0.20 0.21 -0.04 2.09 2.47 1u87A1 GLU 96 HB3 0.04 0.01 0.29 -0.04 1.99 2.29 1u87A1 GLU 96 HG2 0.06 -0.06 -0.06 -0.04 2.34 2.23 1u87A1 GLU 96 HG3 0.07 -0.06 -0.01 -0.04 2.34 2.30 1u87A1 GLY 97 H 0.03 0.82 0.16 -0.55 8.43 8.89 1u87A1 GLY 97 HA2 0.04 -0.08 0.35 -0.51 4.01 3.82 1u87A1 GLY 97 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1u87A1 ALA 98 H 0.04 0.33 -1.02 -0.55 8.40 7.21 1u87A1 ALA 98 HA 0.00 0.02 0.57 -0.75 4.34 4.18 1u87A1 ALA 98 HB3 -0.07 0.07 0.08 -0.04 1.41 1.45 1u87A1 VAL 99 H 0.15 0.65 0.18 -0.55 8.24 8.67 1u87A1 VAL 99 HA 0.20 0.01 0.45 -0.75 4.13 4.04 1u87A1 VAL 99 HB 0.01 0.09 0.16 -0.04 2.12 2.34 1u87A1 VAL 99 HG13 -0.07 -0.07 -0.21 -0.04 0.97 0.57 1u87A1 VAL 99 HG23 -0.02 0.08 0.08 -0.04 0.95 1.05 1u87A1 LEU 100 H 0.02 0.46 -0.31 -0.55 8.37 7.99 1u87A1 LEU 100 HA -0.22 -0.04 0.34 -0.75 4.35 3.67 1u87A1 LEU 100 HB2 0.03 0.18 0.09 -0.04 1.64 1.90 1u87A1 LEU 100 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1u87A1 LEU 100 HG -0.06 0.12 -0.06 -0.04 1.64 1.60 1u87A1 LEU 100 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 1u87A1 LEU 100 HD23 -0.50 -0.02 -0.01 -0.04 0.89 0.31 1u87A1 ASP 101 H 0.06 0.44 -0.21 -0.55 8.40 8.13 1u87A1 ASP 101 HA 0.11 -0.05 0.29 -0.75 4.63 4.23 1u87A1 ASP 101 HB2 0.06 0.24 0.12 -0.04 2.71 3.10 1u87A1 ASP 101 HB3 0.08 -0.04 -0.01 -0.04 2.70 2.69 1u87A1 ILE 102 H 0.09 0.30 -0.47 -0.55 8.25 7.62 1u87A1 ILE 102 HA 0.23 0.05 0.48 -0.75 4.18 4.17 1u87A1 ILE 102 HB 0.06 0.07 0.24 -0.04 1.89 2.22 1u87A1 ILE 102 HG12 0.13 -0.03 0.01 -0.04 1.49 1.55 1u87A1 ILE 102 HG13 0.17 0.13 0.06 -0.04 1.21 1.52 1u87A1 ILE 102 HG23 0.14 -0.02 -0.07 -0.04 0.93 0.94 1u87A1 ILE 102 HD13 0.16 -0.01 -0.02 -0.04 0.88 0.97 1u87A1 ARG 103 H -0.02 0.40 0.13 -0.55 8.46 8.42 1u87A1 ARG 103 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1u87A1 ARG 103 HB2 -0.13 0.07 0.19 -0.04 1.90 1.99 1u87A1 ARG 103 HB3 -0.33 -0.04 0.16 -0.04 1.80 1.55 1u87A1 ARG 103 HG2 -0.17 0.01 -0.01 -0.04 1.67 1.46 1u87A1 ARG 103 HG3 -0.12 -0.05 -0.13 -0.04 1.67 1.32 1u87A1 ARG 103 HD2 -0.06 -0.03 0.05 -0.04 3.22 3.14 1u87A1 ARG 103 HD3 -0.08 -0.03 0.04 -0.04 3.22 3.11 1u87A1 TYR 104 H -0.15 0.58 0.01 -0.55 8.29 8.18 1u87A1 TYR 104 HA -0.02 -0.04 0.44 -0.75 4.56 4.20 1u87A1 TYR 104 HB2 0.01 0.12 -0.01 -0.04 3.06 3.14 1u87A1 TYR 104 HB3 0.00 -0.03 -0.01 -0.04 2.98 2.91 1u87A1 TYR 104 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 1u87A1 TYR 104 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1u87A1 GLY 105 H 0.09 0.46 -0.38 -0.55 8.43 8.06 1u87A1 GLY 105 HA2 -0.03 -0.08 0.37 -0.51 4.01 3.76 1u87A1 GLY 105 HA3 -0.01 0.18 0.39 -0.51 4.01 4.06 1u87A1 VAL 106 H -0.09 0.50 -0.51 -0.55 8.24 7.59 1u87A1 VAL 106 HA -0.41 0.03 0.52 -0.75 4.13 3.51 1u87A1 VAL 106 HB -0.07 0.23 0.15 -0.04 2.12 2.39 1u87A1 VAL 106 HG13 -0.05 -0.04 -0.02 -0.04 0.97 0.82 1u87A1 VAL 106 HG23 0.03 0.07 -0.07 -0.04 0.95 0.94 1u87A1 SER 107 H -0.04 0.55 -0.02 -0.55 8.46 8.41 1u87A1 SER 107 HA -0.18 0.11 1.07 -0.75 4.49 4.74 1u87A1 SER 107 HB2 -0.09 -0.07 0.05 -0.04 3.95 3.80 1u87A1 SER 107 HB3 -0.12 0.01 -0.02 -0.04 3.93 3.76 1u87A1 ARG 108 H -0.01 0.72 0.14 -0.55 8.46 8.77 1u87A1 ARG 108 HA 0.04 0.00 0.33 -0.75 4.34 3.96 1u87A1 ARG 108 HB2 -0.02 0.10 0.06 -0.04 1.90 2.01 1u87A1 ARG 108 HB3 0.00 -0.01 0.06 -0.04 1.80 1.80 1u87A1 ARG 108 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 1u87A1 ARG 108 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 1u87A1 ARG 108 HD2 0.03 0.02 -0.11 -0.04 3.22 3.13 1u87A1 ARG 108 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1u87A1 ILE 109 H -0.04 -0.14 -1.53 -0.55 8.25 5.99 1u87A1 ILE 109 HA 0.04 0.14 0.88 -0.75 4.18 4.50 1u87A1 ILE 109 HB 0.05 -0.09 -0.14 -0.04 1.89 1.68 1u87A1 ILE 109 HG12 -0.16 0.18 -0.17 -0.04 1.49 1.30 1u87A1 ILE 109 HG13 0.01 -0.45 0.08 -0.04 1.21 0.81 1u87A1 ILE 109 HG23 -0.05 0.01 -0.22 -0.04 0.93 0.63 1u87A1 ILE 109 HD13 -0.23 -0.01 -0.02 -0.04 0.88 0.58 1u87A1 ALA 110 H -0.01 0.33 0.03 -0.55 8.40 8.21 1u87A1 ALA 110 HA 0.05 -0.02 0.34 -0.75 4.34 3.95 1u87A1 ALA 110 HB3 -0.25 0.04 0.21 -0.04 1.41 1.37 1u87A1 TYR 111 H 0.02 0.17 -0.53 -0.55 8.29 7.39 1u87A1 TYR 111 HA -0.02 -0.05 0.83 -0.75 4.56 4.56 1u87A1 TYR 111 HB2 0.00 0.06 0.06 -0.04 3.06 3.14 1u87A1 TYR 111 HB3 -0.00 -0.00 0.00 -0.04 2.98 2.94 1u87A1 TYR 111 HD2 -0.02 0.08 0.02 -0.04 7.15 7.19 1u87A1 TYR 111 HE2 -0.04 -0.04 0.05 -0.04 6.85 6.77 1u87A1 SER 112 H 0.13 0.41 0.15 -0.55 8.46 8.61 1u87A1 SER 112 HA 0.08 0.03 0.34 -0.75 4.49 4.20 1u87A1 SER 112 HB2 0.08 0.08 0.19 -0.04 3.95 4.25 1u87A1 SER 112 HB3 0.09 0.03 0.07 -0.04 3.93 4.08 1u87A1 LYS 113 H 0.07 0.02 0.17 -0.55 8.42 8.13 1u87A1 LYS 113 HA 0.08 0.33 0.97 -0.75 4.32 4.94 1u87A1 LYS 113 HB2 0.05 -0.02 0.13 -0.04 1.87 1.98 1u87A1 LYS 113 HB3 0.05 -0.00 -0.01 -0.04 1.79 1.78 1u87A1 LYS 113 HG2 0.05 0.10 0.00 -0.04 1.46 1.57 1u87A1 LYS 113 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 1u87A1 LYS 113 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1u87A1 LYS 113 HD3 0.05 0.01 0.15 -0.04 1.68 1.86 1u87A1 LYS 113 HE2 0.03 0.06 0.04 -0.04 2.99 3.08 1u87A1 LYS 113 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1u87A1 ASP 114 H 0.06 0.09 0.07 -0.55 8.40 8.08 1u87A1 ASP 114 HA 0.06 0.20 0.55 -0.75 4.63 4.69 1u87A1 ASP 114 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 1u87A1 ASP 114 HB3 0.03 0.00 0.15 -0.04 2.70 2.84 1u87A1 PHE 115 H 0.21 0.46 -0.85 -0.55 8.34 7.61 1u87A1 PHE 115 HA 0.01 0.05 0.25 -0.75 4.62 4.17 1u87A1 PHE 115 HB2 0.01 0.16 -0.09 -0.04 3.15 3.19 1u87A1 PHE 115 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 1u87A1 PHE 115 HD2 0.00 -0.06 -0.04 -0.04 7.28 7.14 1u87A1 PHE 115 HE2 0.02 0.05 0.02 -0.04 7.38 7.42 1u87A1 PHE 115 HZ 0.06 0.08 0.03 -0.04 7.32 7.44 1u87A1 GLU 116 H 0.35 0.26 0.03 -0.55 8.60 8.69 1u87A1 GLU 116 HA -0.10 0.07 0.33 -0.75 4.29 3.83 1u87A1 GLU 116 HB2 0.09 0.01 -0.01 -0.04 2.09 2.14 1u87A1 GLU 116 HB3 0.07 0.05 0.11 -0.04 1.99 2.18 1u87A1 GLU 116 HG2 0.37 -0.06 0.14 -0.04 2.34 2.75 1u87A1 GLU 116 HG3 0.15 0.05 0.07 -0.04 2.34 2.57 1u87A1 THR 117 H -0.01 -0.00 -1.49 -0.55 8.28 6.23 1u87A1 THR 117 HA -0.02 0.17 0.91 -0.75 4.39 4.69 1u87A1 THR 117 HB 0.01 0.05 0.08 -0.04 4.32 4.41 1u87A1 THR 117 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 1u87A1 LEU 118 H -0.08 0.70 0.47 -0.55 8.37 8.92 1u87A1 LEU 118 HA -0.02 0.12 0.85 -0.75 4.35 4.55 1u87A1 LEU 118 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 1u87A1 LEU 118 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.55 1u87A1 LEU 118 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 1u87A1 LEU 118 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1u87A1 LEU 118 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1u87A1 LYS 119 H -0.32 0.79 0.13 -0.55 8.42 8.47 1u87A1 LYS 119 HA -0.06 0.07 0.41 -0.75 4.32 3.98 1u87A1 LYS 119 HB2 -0.27 0.03 0.06 -0.04 1.87 1.64 1u87A1 LYS 119 HB3 -1.15 -0.01 0.00 -0.04 1.79 0.60 1u87A1 LYS 119 HG2 -0.35 0.04 -0.08 -0.04 1.46 1.04 1u87A1 LYS 119 HG3 -0.15 0.02 -0.26 -0.04 1.46 1.02 1u87A1 LYS 119 HD2 -0.11 0.07 -0.00 -0.04 1.69 1.61 1u87A1 LYS 119 HD3 -0.72 -0.06 -0.06 -0.04 1.68 0.79 1u87A1 LYS 119 HE2 -0.05 0.02 0.06 -0.04 2.99 2.97 1u87A1 LYS 119 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1u87A1 VAL 120 H -0.09 0.23 -0.38 -0.55 8.24 7.44 1u87A1 VAL 120 HA -0.02 0.06 0.36 -0.75 4.13 3.78 1u87A1 VAL 120 HB -0.02 0.11 0.01 -0.04 2.12 2.17 1u87A1 VAL 120 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 1u87A1 VAL 120 HG23 -0.04 0.02 0.04 -0.04 0.95 0.93 1u87A1 ASP 121 H 0.00 0.18 -0.42 -0.55 8.40 7.61 1u87A1 ASP 121 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1u87A1 ASP 121 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1u87A1 ASP 121 HB3 0.04 0.14 0.09 -0.04 2.70 2.93 1u87A1 PHE 122 H 0.14 0.24 -0.69 -0.55 8.34 7.47 1u87A1 PHE 122 HA -0.01 0.09 0.69 -0.75 4.62 4.64 1u87A1 PHE 122 HB2 -0.02 0.03 0.06 -0.04 3.15 3.18 1u87A1 PHE 122 HB3 -0.05 0.10 0.29 -0.04 3.06 3.36 1u87A1 PHE 122 HD2 0.00 0.00 0.03 -0.04 7.28 7.27 1u87A1 PHE 122 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1u87A1 PHE 122 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1u87A1 LEU 123 H 0.06 0.91 0.25 -0.55 8.37 9.03 1u87A1 LEU 123 HA -0.32 -0.06 0.38 -0.75 4.35 3.59 1u87A1 LEU 123 HB2 -0.02 0.08 0.14 -0.04 1.64 1.79 1u87A1 LEU 123 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.61 1u87A1 LEU 123 HG 0.09 0.14 0.13 -0.04 1.64 1.97 1u87A1 LEU 123 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1u87A1 LEU 123 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.83 1u87A1 SER 124 H -0.05 0.22 -0.81 -0.55 8.46 7.28 1u87A1 SER 124 HA -0.04 0.05 0.50 -0.75 4.49 4.25 1u87A1 SER 124 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 1u87A1 SER 124 HB3 -0.01 0.11 0.05 -0.04 3.93 4.04 1u87A1 LYS 125 H -0.10 0.51 -0.03 -0.55 8.42 8.25 1u87A1 LYS 125 HA -0.05 0.10 0.73 -0.75 4.32 4.35 1u87A1 LYS 125 HB2 -0.03 0.09 0.11 -0.04 1.87 2.01 1u87A1 LYS 125 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 1u87A1 LYS 125 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.35 1u87A1 LYS 125 HG3 -0.00 0.06 0.02 -0.04 1.46 1.49 1u87A1 LYS 125 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 1u87A1 LYS 125 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1u87A1 LYS 125 HE2 0.06 0.27 0.14 -0.04 2.99 3.43 1u87A1 LYS 125 HE3 0.09 -0.02 0.09 -0.04 2.99 3.11 1u87A1 LEU 126 H -0.31 0.32 -0.15 -0.55 8.37 7.68 1u87A1 LEU 126 HA -0.33 0.01 0.35 -0.75 4.35 3.62 1u87A1 LEU 126 HB2 -0.87 -0.01 -0.03 -0.04 1.64 0.70 1u87A1 LEU 126 HB3 -0.26 0.17 0.14 -0.04 1.64 1.64 1u87A1 LEU 126 HG -0.11 -0.01 -0.20 -0.04 1.64 1.27 1u87A1 LEU 126 HD13 -0.16 -0.02 -0.01 -0.04 0.93 0.69 1u87A1 LEU 126 HD23 -0.12 0.00 -0.01 -0.04 0.89 0.72 1u87A1 PRO 127 HA -0.06 -0.04 0.37 -0.51 4.44 4.20 1u87A1 PRO 127 HB2 0.08 0.08 -0.04 -0.04 2.28 2.36 1u87A1 PRO 127 HB3 0.37 0.01 0.05 -0.04 2.02 2.41 1u87A1 PRO 127 HG2 0.05 0.10 0.07 -0.04 2.03 2.20 1u87A1 PRO 127 HG3 0.13 0.01 0.09 -0.04 2.03 2.22 1u87A1 PRO 127 HD2 -0.06 0.26 -0.24 -0.04 3.68 3.60 1u87A1 PRO 127 HD3 -0.11 0.09 0.13 -0.04 3.65 3.73 1u87A1 GLU 128 H -0.05 0.32 -0.53 -0.55 8.60 7.79 1u87A1 GLU 128 HA -0.04 0.03 0.43 -0.75 4.29 3.96 1u87A1 GLU 128 HB2 -0.04 0.11 0.11 -0.04 2.09 2.23 1u87A1 GLU 128 HB3 -0.05 0.00 -0.05 -0.04 1.99 1.85 1u87A1 GLU 128 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.32 1u87A1 GLU 128 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1u87A1 MET 129 H -0.09 0.61 -0.09 -0.55 8.47 8.35 1u87A1 MET 129 HA -0.12 0.09 0.62 -0.75 4.52 4.35 1u87A1 MET 129 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 1u87A1 MET 129 HB3 -0.03 -0.02 0.06 -0.04 2.03 1.99 1u87A1 MET 129 HG2 -0.04 -0.05 0.03 -0.04 2.63 2.52 1u87A1 MET 129 HG3 -0.08 0.36 0.29 -0.04 2.56 3.10 1u87A1 MET 129 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.06 1u87A1 LEU 130 H -0.11 0.41 0.06 -0.55 8.37 8.18 1u87A1 LEU 130 HA 0.06 -0.00 0.31 -0.75 4.35 3.97 1u87A1 LEU 130 HB2 -0.34 0.01 0.07 -0.04 1.64 1.34 1u87A1 LEU 130 HB3 -0.60 0.02 -0.06 -0.04 1.64 0.96 1u87A1 LEU 130 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 1u87A1 LEU 130 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 1u87A1 LEU 130 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.75 1u87A1 LYS 131 H -0.48 0.60 -0.20 -0.55 8.42 7.78 1u87A1 LYS 131 HA -0.49 -0.06 0.31 -0.75 4.32 3.33 1u87A1 LYS 131 HB2 -0.19 0.18 0.11 -0.04 1.87 1.93 1u87A1 LYS 131 HB3 -0.11 0.07 -0.02 -0.04 1.79 1.69 1u87A1 LYS 131 HG2 -0.00 -0.09 -0.04 -0.04 1.46 1.28 1u87A1 LYS 131 HG3 0.25 -0.01 0.01 -0.04 1.46 1.67 1u87A1 LYS 131 HD2 0.12 -0.01 -0.03 -0.04 1.69 1.73 1u87A1 LYS 131 HD3 0.10 0.03 -0.03 -0.04 1.68 1.74 1u87A1 LYS 131 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1u87A1 LYS 131 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.89 1u87A1 MET 132 H -0.19 0.38 -0.34 -0.55 8.47 7.77 1u87A1 MET 132 HA -0.15 -0.03 0.33 -0.75 4.52 3.92 1u87A1 MET 132 HB2 -0.41 0.11 0.11 -0.04 2.15 1.92 1u87A1 MET 132 HB3 -0.28 -0.08 0.04 -0.04 2.03 1.67 1u87A1 MET 132 HG2 -0.13 -0.09 0.11 -0.04 2.63 2.47 1u87A1 MET 132 HG3 -0.16 0.34 0.30 -0.04 2.56 2.99 1u87A1 MET 132 HE3 -0.09 -0.02 0.02 -0.04 2.10 1.97 1u87A1 PHE 133 H -0.16 0.44 -0.27 -0.55 8.34 7.79 1u87A1 PHE 133 HA -0.13 0.01 0.41 -0.75 4.62 4.15 1u87A1 PHE 133 HB2 -0.17 0.29 0.19 -0.04 3.15 3.42 1u87A1 PHE 133 HB3 -0.17 -0.09 -0.05 -0.04 3.06 2.71 1u87A1 PHE 133 HD2 -0.13 -0.01 -0.03 -0.04 7.28 7.07 1u87A1 PHE 133 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.19 1u87A1 PHE 133 HZ -0.05 -0.04 -0.22 -0.04 7.32 6.96 1u87A1 GLU 134 H -0.06 0.42 -0.03 -0.55 8.60 8.39 1u87A1 GLU 134 HA -0.03 -0.10 0.27 -0.75 4.29 3.68 1u87A1 GLU 134 HB2 -0.12 -0.05 0.09 -0.04 2.09 1.96 1u87A1 GLU 134 HB3 -0.05 0.21 0.22 -0.04 1.99 2.34 1u87A1 GLU 134 HG2 0.20 0.04 0.00 -0.04 2.34 2.54 1u87A1 GLU 134 HG3 0.03 0.03 -0.17 -0.04 2.34 2.19 1u87A1 ASP 135 H -0.06 0.59 -0.16 -0.55 8.40 8.23 1u87A1 ASP 135 HA -0.05 -0.04 0.30 -0.75 4.63 4.08 1u87A1 ASP 135 HB2 -0.07 0.19 0.05 -0.04 2.71 2.85 1u87A1 ASP 135 HB3 -0.05 -0.05 0.02 -0.04 2.70 2.59 1u87A1 ARG 136 H -0.05 0.59 -0.60 -0.55 8.46 7.84 1u87A1 ARG 136 HA -0.05 0.03 0.55 -0.75 4.34 4.12 1u87A1 ARG 136 HB2 -0.05 0.01 0.14 -0.04 1.90 1.96 1u87A1 ARG 136 HB3 -0.01 0.08 0.21 -0.04 1.80 2.04 1u87A1 ARG 136 HG2 0.01 -0.10 -0.00 -0.04 1.67 1.53 1u87A1 ARG 136 HG3 -0.04 -0.03 -0.25 -0.04 1.67 1.31 1u87A1 ARG 136 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 1u87A1 ARG 136 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.10 1u87A1 LEU 137 H -0.09 0.46 0.02 -0.55 8.37 8.21 1u87A1 LEU 137 HA -0.11 0.04 0.21 -0.75 4.35 3.74 1u87A1 LEU 137 HB2 -0.15 -0.00 -0.05 -0.04 1.64 1.39 1u87A1 LEU 137 HB3 -0.15 0.06 0.04 -0.04 1.64 1.54 1u87A1 LEU 137 HG -0.33 -0.04 -0.14 -0.04 1.64 1.09 1u87A1 LEU 137 HD13 -0.82 -0.02 -0.10 -0.04 0.93 -0.05 1u87A1 LEU 137 HD23 -0.34 -0.00 -0.39 -0.04 0.89 0.12 1u87A1 CYS 138 H -0.10 0.21 -1.03 -0.55 8.50 7.03 1u87A1 CYS 138 HA -0.17 -0.01 0.39 -0.75 4.58 4.03 1u87A1 CYS 138 HB2 -0.14 0.05 0.02 -0.04 2.97 2.86 1u87A1 CYS 138 HB3 -0.27 -0.01 0.04 -0.04 2.97 2.69 1u87A1 HIS 139 H -0.07 0.25 -0.15 -0.55 8.41 7.90 1u87A1 HIS 139 HA -0.03 0.21 0.85 -0.75 4.63 4.90 1u87A1 HIS 139 HB2 -0.02 0.02 0.12 -0.04 3.26 3.34 1u87A1 HIS 139 HB3 -0.02 -0.04 0.16 -0.04 3.20 3.27 1u87A1 HIS 139 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 1u87A1 HIS 139 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1u87A1 LYS 140 H -0.04 0.51 -0.48 -0.55 8.42 7.86 1u87A1 LYS 140 HA 0.00 0.02 0.47 -0.75 4.32 4.06 1u87A1 LYS 140 HB2 -0.04 0.04 -0.26 -0.04 1.87 1.56 1u87A1 LYS 140 HB3 -0.01 0.00 -0.10 -0.04 1.79 1.65 1u87A1 LYS 140 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1u87A1 LYS 140 HG3 0.02 -0.05 -0.62 -0.04 1.46 0.77 1u87A1 LYS 140 HD2 -0.01 0.07 -0.22 -0.04 1.69 1.49 1u87A1 LYS 140 HD3 0.01 -0.03 -0.35 -0.04 1.68 1.27 1u87A1 LYS 140 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1u87A1 LYS 140 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1u87A1 THR 141 H -0.06 0.18 0.11 -0.55 8.28 7.96 1u87A1 THR 141 HA -0.19 0.15 0.68 -0.75 4.39 4.27 1u87A1 THR 141 HB -0.34 0.13 0.14 -0.04 4.32 4.21 1u87A1 THR 141 HG23 -0.47 -0.01 0.02 -0.04 1.22 0.72 1u87A1 TYR 142 H 0.01 0.37 0.20 -0.55 8.29 8.33 1u87A1 TYR 142 HA 0.10 0.17 0.68 -0.75 4.56 4.75 1u87A1 TYR 142 HB2 0.02 0.09 -0.06 -0.04 3.06 3.05 1u87A1 TYR 142 HB3 0.04 -0.14 0.03 -0.04 2.98 2.88 1u87A1 TYR 142 HD2 0.20 0.05 -0.20 -0.04 7.15 7.15 1u87A1 TYR 142 HE2 -0.09 0.05 -0.11 -0.04 6.85 6.65 1u87A1 LEU 143 H -0.05 0.14 0.03 -0.55 8.37 7.94 1u87A1 LEU 143 HA -0.08 0.10 0.11 -0.75 4.35 3.73 1u87A1 LEU 143 HB2 -0.03 -0.09 -0.03 -0.04 1.64 1.46 1u87A1 LEU 143 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 1u87A1 LEU 143 HG -0.02 0.06 0.01 -0.04 1.64 1.65 1u87A1 LEU 143 HD13 -0.47 -0.01 -0.00 -0.04 0.93 0.41 1u87A1 LEU 143 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1u87A1 ASN 144 H 0.07 -0.06 -0.72 -0.55 8.53 7.28 1u87A1 ASN 144 HA 0.01 0.24 1.01 -0.75 4.76 5.27 1u87A1 ASN 144 HB2 -0.00 -0.09 -0.23 -0.04 2.88 2.52 1u87A1 ASN 144 HB3 0.03 0.04 -0.15 -0.04 2.79 2.67 1u87A1 ASN 144 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 1u87A1 ASN 144 HD22 -0.02 0.02 -0.14 -0.04 7.74 7.57 1u87A1 GLY 145 H 0.12 0.17 0.09 -0.55 8.43 8.25 1u87A1 GLY 145 HA2 0.06 0.10 0.38 -0.51 4.01 4.04 1u87A1 GLY 145 HA3 0.11 0.01 0.55 -0.51 4.01 4.17 1u87A1 ASP 146 H 0.24 0.10 0.18 -0.55 8.40 8.37 1u87A1 ASP 146 HA 0.08 0.13 0.78 -0.75 4.63 4.86 1u87A1 ASP 146 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1u87A1 ASP 146 HB3 -0.06 0.04 0.02 -0.04 2.70 2.66 1u87A1 HIS 147 H 0.56 -0.05 0.06 -0.55 8.41 8.43 1u87A1 HIS 147 HA 0.08 0.10 0.51 -0.75 4.63 4.57 1u87A1 HIS 147 HB2 0.04 0.06 -0.03 -0.04 3.26 3.29 1u87A1 HIS 147 HB3 0.05 0.04 0.10 -0.04 3.20 3.35 1u87A1 HIS 147 HD2 0.04 0.05 0.01 -0.04 6.97 7.03 1u87A1 HIS 147 HE1 0.03 0.00 0.03 -0.04 7.75 7.77 1u87A1 VAL 148 H 0.04 0.10 0.10 -0.55 8.24 7.92 1u87A1 VAL 148 HA -0.45 0.12 0.52 -0.75 4.13 3.57 1u87A1 VAL 148 HB -0.41 0.02 -0.02 -0.04 2.12 1.67 1u87A1 VAL 148 HG13 -1.03 -0.09 0.03 -0.04 0.97 -0.17 1u87A1 VAL 148 HG23 -0.48 0.03 0.01 -0.04 0.95 0.47 1u87A1 THR 149 H -0.33 0.19 0.06 -0.55 8.28 7.64 1u87A1 THR 149 HA 0.04 0.13 0.40 -0.75 4.39 4.21 1u87A1 THR 149 HB 0.00 0.22 0.08 -0.04 4.32 4.58 1u87A1 THR 149 HG23 -0.05 -0.02 -0.47 -0.04 1.22 0.64 1u87A1 HIS 150 H 0.29 0.26 0.07 -0.55 8.41 8.48 1u87A1 HIS 150 HA 0.18 0.01 0.23 -0.75 4.63 4.30 1u87A1 HIS 150 HB2 0.04 -0.01 -0.02 -0.04 3.26 3.24 1u87A1 HIS 150 HB3 0.04 0.08 0.06 -0.04 3.20 3.35 1u87A1 HIS 150 HD2 0.00 -0.05 -0.19 -0.04 6.97 6.69 1u87A1 HIS 150 HE1 0.01 0.06 -0.03 -0.04 7.75 7.74 1u87A1 PRO 151 HA -0.15 0.01 0.34 -0.51 4.44 4.14 1u87A1 PRO 151 HB2 -0.13 0.04 -0.09 -0.04 2.28 2.06 1u87A1 PRO 151 HB3 -0.12 0.06 -0.07 -0.04 2.02 1.85 1u87A1 PRO 151 HG2 -0.27 0.08 -0.02 -0.04 2.03 1.78 1u87A1 PRO 151 HG3 -0.58 0.03 -0.03 -0.04 2.03 1.42 1u87A1 PRO 151 HD2 -0.27 0.08 -0.42 -0.04 3.68 3.03 1u87A1 PRO 151 HD3 -1.39 0.08 -0.06 -0.04 3.65 2.24 1u87A1 ASP 152 H -0.16 0.77 -0.22 -0.55 8.40 8.23 1u87A1 ASP 152 HA 0.15 0.01 0.41 -0.75 4.63 4.45 1u87A1 ASP 152 HB2 -0.63 0.01 0.12 -0.04 2.71 2.17 1u87A1 ASP 152 HB3 -0.40 0.06 0.02 -0.04 2.70 2.34 1u87A1 PHE 153 H -0.18 0.28 -0.12 -0.55 8.34 7.77 1u87A1 PHE 153 HA -0.05 0.08 0.44 -0.75 4.62 4.34 1u87A1 PHE 153 HB2 -0.06 0.09 0.13 -0.04 3.15 3.27 1u87A1 PHE 153 HB3 -0.05 0.00 0.02 -0.04 3.06 2.98 1u87A1 PHE 153 HD2 -0.19 -0.02 -0.06 -0.04 7.28 6.97 1u87A1 PHE 153 HE2 -0.58 0.03 -0.08 -0.04 7.38 6.71 1u87A1 PHE 153 HZ -0.86 0.04 -0.04 -0.04 7.32 6.42 1u87A1 MET 154 H 0.07 0.47 -0.16 -0.55 8.47 8.30 1u87A1 MET 154 HA 0.03 0.00 0.39 -0.75 4.52 4.19 1u87A1 MET 154 HB2 -0.02 0.14 0.09 -0.04 2.15 2.31 1u87A1 MET 154 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.93 1u87A1 MET 154 HG2 0.05 -0.05 -0.07 -0.04 2.63 2.52 1u87A1 MET 154 HG3 0.07 0.16 -0.18 -0.04 2.56 2.57 1u87A1 MET 154 HE3 -0.03 -0.01 -0.05 -0.04 2.10 1.97 1u87A1 LEU 155 H 0.00 0.51 -0.29 -0.55 8.37 8.04 1u87A1 LEU 155 HA -0.13 0.00 0.55 -0.75 4.35 4.02 1u87A1 LEU 155 HB2 -0.16 0.08 0.13 -0.04 1.64 1.64 1u87A1 LEU 155 HB3 0.21 0.16 0.14 -0.04 1.64 2.11 1u87A1 LEU 155 HG -0.08 -0.00 -0.12 -0.04 1.64 1.40 1u87A1 LEU 155 HD13 -0.61 -0.03 0.05 -0.04 0.93 0.31 1u87A1 LEU 155 HD23 -0.77 0.00 -0.02 -0.04 0.89 0.06 1u87A1 TYR 156 H 0.10 0.52 -0.04 -0.55 8.29 8.31 1u87A1 TYR 156 HA -0.07 0.00 0.30 -0.75 4.56 4.04 1u87A1 TYR 156 HB2 -0.24 0.03 0.11 -0.04 3.06 2.92 1u87A1 TYR 156 HB3 -0.01 0.13 0.12 -0.04 2.98 3.18 1u87A1 TYR 156 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.03 1u87A1 TYR 156 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1u87A1 ASP 157 H -0.01 0.12 -1.22 -0.55 8.40 6.73 1u87A1 ASP 157 HA -0.16 0.09 0.48 -0.75 4.63 4.28 1u87A1 ASP 157 HB2 0.01 0.02 0.03 -0.04 2.71 2.72 1u87A1 ASP 157 HB3 -0.05 0.24 0.22 -0.04 2.70 3.08 1u87A1 ALA 158 H -0.07 0.42 0.17 -0.55 8.40 8.37 1u87A1 ALA 158 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1u87A1 ALA 158 HB3 -0.05 0.02 0.17 -0.04 1.41 1.50 1u87A1 LEU 159 H -0.11 0.53 -0.54 -0.55 8.37 7.70 1u87A1 LEU 159 HA -0.03 -0.04 0.40 -0.75 4.35 3.92 1u87A1 LEU 159 HB2 -0.14 0.10 -0.00 -0.04 1.64 1.55 1u87A1 LEU 159 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.44 1u87A1 LEU 159 HG -0.07 0.00 -0.06 -0.04 1.64 1.48 1u87A1 LEU 159 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.77 1u87A1 LEU 159 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1u87A1 ASP 160 H -0.30 0.44 -0.03 -0.55 8.40 7.97 1u87A1 ASP 160 HA -0.11 -0.01 0.31 -0.75 4.63 4.07 1u87A1 ASP 160 HB2 -0.42 0.04 0.17 -0.04 2.71 2.45 1u87A1 ASP 160 HB3 -0.19 0.05 0.16 -0.04 2.70 2.68 1u87A1 VAL 161 H -0.02 0.45 -0.62 -0.55 8.24 7.50 1u87A1 VAL 161 HA 0.22 0.05 0.42 -0.75 4.13 4.06 1u87A1 VAL 161 HB 0.01 0.14 0.12 -0.04 2.12 2.35 1u87A1 VAL 161 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1u87A1 VAL 161 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.75 1u87A1 VAL 162 H 0.06 0.68 0.17 -0.55 8.24 8.61 1u87A1 VAL 162 HA 0.15 -0.04 0.40 -0.75 4.13 3.89 1u87A1 VAL 162 HB 0.09 -0.08 0.01 -0.04 2.12 2.10 1u87A1 VAL 162 HG13 0.14 0.03 0.07 -0.04 0.97 1.16 1u87A1 VAL 162 HG23 0.03 0.08 0.17 -0.04 0.95 1.18 1u87A1 LEU 163 H 0.01 0.69 -0.43 -0.55 8.37 8.10 1u87A1 LEU 163 HA -0.01 -0.08 0.15 -0.75 4.35 3.66 1u87A1 LEU 163 HB2 -0.15 0.20 -0.04 -0.04 1.64 1.60 1u87A1 LEU 163 HB3 -0.15 -0.04 0.13 -0.04 1.64 1.54 1u87A1 LEU 163 HG -0.03 0.12 -0.08 -0.04 1.64 1.61 1u87A1 LEU 163 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1u87A1 LEU 163 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 1u87A1 TYR 164 H 0.19 0.27 -0.72 -0.55 8.29 7.48 1u87A1 TYR 164 HA 0.10 0.12 0.80 -0.75 4.56 4.82 1u87A1 TYR 164 HB2 0.16 0.18 0.12 -0.04 3.06 3.48 1u87A1 TYR 164 HB3 0.24 -0.10 0.08 -0.04 2.98 3.16 1u87A1 TYR 164 HD2 0.11 0.02 0.15 -0.04 7.15 7.39 1u87A1 TYR 164 HE2 0.11 -0.04 -0.00 -0.04 6.85 6.88 1u87A1 MET 165 H 0.19 0.46 0.18 -0.55 8.47 8.75 1u87A1 MET 165 HA 0.24 0.11 0.73 -0.75 4.52 4.84 1u87A1 MET 165 HB2 0.24 -0.05 0.11 -0.04 2.15 2.41 1u87A1 MET 165 HB3 0.19 0.10 0.20 -0.04 2.03 2.49 1u87A1 MET 165 HG2 0.20 -0.01 0.06 -0.04 2.63 2.83 1u87A1 MET 165 HG3 0.39 -0.02 0.13 -0.04 2.56 3.02 1u87A1 MET 165 HE3 0.29 -0.02 0.04 -0.04 2.10 2.37 1u87A1 ASP 166 H 0.09 0.17 -0.18 -0.55 8.40 7.94 1u87A1 ASP 166 HA 0.06 0.11 0.30 -0.75 4.63 4.35 1u87A1 ASP 166 HB2 0.07 0.38 0.31 -0.04 2.71 3.43 1u87A1 ASP 166 HB3 0.06 -0.08 -0.01 -0.04 2.70 2.63 1u87A1 PRO 167 HA -0.01 0.06 0.39 -0.51 4.44 4.38 1u87A1 PRO 167 HB2 -0.00 -0.00 0.11 -0.04 2.28 2.35 1u87A1 PRO 167 HB3 -0.03 0.07 0.18 -0.04 2.02 2.20 1u87A1 PRO 167 HG2 -0.01 0.05 0.04 -0.04 2.03 2.08 1u87A1 PRO 167 HG3 -0.04 0.42 0.00 -0.04 2.03 2.38 1u87A1 PRO 167 HD2 0.03 0.12 0.05 -0.04 3.68 3.83 1u87A1 PRO 167 HD3 0.05 0.14 -0.12 -0.04 3.65 3.68 1u87A1 MET 168 H 0.02 0.36 -0.42 -0.55 8.47 7.88 1u87A1 MET 168 HA -0.00 0.21 0.93 -0.75 4.52 4.91 1u87A1 MET 168 HB2 0.00 0.03 -0.08 -0.04 2.15 2.06 1u87A1 MET 168 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.02 1u87A1 MET 168 HG2 -0.00 0.18 -0.27 -0.04 2.63 2.50 1u87A1 MET 168 HG3 0.01 -0.05 -0.37 -0.04 2.56 2.11 1u87A1 MET 168 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1u87A1 CYS 169 H 0.03 0.36 0.21 -0.55 8.50 8.55 1u87A1 CYS 169 HA 0.05 0.08 0.38 -0.75 4.58 4.33 1u87A1 CYS 169 HB2 0.08 -0.02 0.07 -0.04 2.97 3.05 1u87A1 CYS 169 HB3 0.04 0.05 0.15 -0.04 2.97 3.16 1u87A1 LEU 170 H 0.05 0.03 -0.67 -0.55 8.37 7.24 1u87A1 LEU 170 HA 0.27 0.19 0.80 -0.75 4.35 4.86 1u87A1 LEU 170 HB2 0.05 0.04 -0.13 -0.04 1.64 1.56 1u87A1 LEU 170 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 1u87A1 LEU 170 HG 0.05 -0.04 -0.17 -0.04 1.64 1.44 1u87A1 LEU 170 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 1u87A1 LEU 170 HD23 0.10 0.01 -0.24 -0.04 0.89 0.73 1u87A1 ASP 171 H -0.02 0.38 -0.13 -0.55 8.40 8.09 1u87A1 ASP 171 HA -0.03 0.08 0.33 -0.75 4.63 4.26 1u87A1 ASP 171 HB2 -0.08 -0.04 0.16 -0.04 2.71 2.71 1u87A1 ASP 171 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 1u87A1 ALA 172 H -0.23 0.16 -0.11 -0.55 8.40 7.68 1u87A1 ALA 172 HA -0.25 0.04 0.28 -0.75 4.34 3.65 1u87A1 ALA 172 HB3 -0.66 0.01 0.02 -0.04 1.41 0.74 1u87A1 PHE 173 H -0.16 0.15 -1.23 -0.55 8.34 6.55 1u87A1 PHE 173 HA -0.01 0.15 0.87 -0.75 4.62 4.88 1u87A1 PHE 173 HB2 -0.00 0.02 0.14 -0.04 3.15 3.27 1u87A1 PHE 173 HB3 -0.00 -0.11 0.01 -0.04 3.06 2.92 1u87A1 PHE 173 HD2 -0.01 0.12 0.02 -0.04 7.28 7.37 1u87A1 PHE 173 HE2 -0.02 0.02 0.00 -0.04 7.38 7.34 1u87A1 PHE 173 HZ -0.02 0.00 -0.01 -0.04 7.32 7.24 1u87A1 PRO 174 HA 0.03 0.12 0.48 -0.51 4.44 4.56 1u87A1 PRO 174 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 1u87A1 PRO 174 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1u87A1 PRO 174 HG2 0.02 -0.21 0.16 -0.04 2.03 1.96 1u87A1 PRO 174 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1u87A1 PRO 174 HD2 0.08 0.10 0.26 -0.04 3.68 4.08 1u87A1 PRO 174 HD3 -0.02 0.27 -0.09 -0.04 3.65 3.78 1u87A1 LYS 175 H 0.03 0.20 0.01 -0.55 8.42 8.11 1u87A1 LYS 175 HA 0.01 0.08 0.32 -0.75 4.32 3.98 1u87A1 LYS 175 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.72 1u87A1 LYS 175 HB3 -0.04 0.18 -0.01 -0.04 1.79 1.89 1u87A1 LYS 175 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1u87A1 LYS 175 HG3 -0.06 0.10 -0.07 -0.04 1.46 1.39 1u87A1 LYS 175 HD2 -0.04 0.12 0.05 -0.04 1.69 1.78 1u87A1 LYS 175 HD3 -0.02 -0.11 -0.00 -0.04 1.68 1.51 1u87A1 LYS 175 HE2 -0.10 0.11 0.06 -0.04 2.99 3.02 1u87A1 LYS 175 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1u87A1 LEU 176 H 0.07 0.14 -0.51 -0.55 8.37 7.52 1u87A1 LEU 176 HA 0.06 0.05 0.41 -0.75 4.35 4.12 1u87A1 LEU 176 HB2 0.10 0.25 0.05 -0.04 1.64 2.00 1u87A1 LEU 176 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 1u87A1 LEU 176 HG 0.01 -0.04 -0.07 -0.04 1.64 1.50 1u87A1 LEU 176 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.80 1u87A1 LEU 176 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1u87A1 VAL 177 H 0.08 0.43 -0.06 -0.55 8.24 8.14 1u87A1 VAL 177 HA 0.07 -0.02 0.35 -0.75 4.13 3.77 1u87A1 VAL 177 HB 0.04 0.13 0.10 -0.04 2.12 2.35 1u87A1 VAL 177 HG13 0.03 -0.03 0.03 -0.04 0.97 0.96 1u87A1 VAL 177 HG23 0.05 0.06 0.01 -0.04 0.95 1.03 1u87A1 CYS 178 H 0.07 0.30 -0.68 -0.55 8.50 7.64 1u87A1 CYS 178 HA 0.04 0.08 0.69 -0.75 4.58 4.64 1u87A1 CYS 178 HB2 0.04 0.20 0.14 -0.04 2.97 3.31 1u87A1 CYS 178 HB3 0.03 -0.03 0.00 -0.04 2.97 2.93 1u87A1 PHE 179 H 0.19 0.45 0.06 -0.55 8.34 8.50 1u87A1 PHE 179 HA -0.02 0.07 0.40 -0.75 4.62 4.31 1u87A1 PHE 179 HB2 -0.02 0.09 0.18 -0.04 3.15 3.35 1u87A1 PHE 179 HB3 -0.01 0.11 0.18 -0.04 3.06 3.31 1u87A1 PHE 179 HD2 -0.03 0.09 0.01 -0.04 7.28 7.31 1u87A1 PHE 179 HE2 0.11 -0.03 0.08 -0.04 7.38 7.50 1u87A1 PHE 179 HZ -0.11 -0.16 0.11 -0.04 7.32 7.12 1u87A1 LYS 180 H 0.13 0.43 -0.36 -0.55 8.42 8.07 1u87A1 LYS 180 HA 0.07 -0.01 0.37 -0.75 4.32 4.00 1u87A1 LYS 180 HB2 0.08 -0.01 0.03 -0.04 1.87 1.93 1u87A1 LYS 180 HB3 0.07 0.10 0.04 -0.04 1.79 1.95 1u87A1 LYS 180 HG2 0.14 0.03 -0.19 -0.04 1.46 1.40 1u87A1 LYS 180 HG3 0.27 -0.03 0.02 -0.04 1.46 1.68 1u87A1 LYS 180 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 1u87A1 LYS 180 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1u87A1 LYS 180 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1u87A1 LYS 180 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1u87A1 LYS 181 H 0.04 0.29 -0.17 -0.55 8.42 8.02 1u87A1 LYS 181 HA 0.01 0.01 0.32 -0.75 4.32 3.90 1u87A1 LYS 181 HB2 0.02 0.06 0.17 -0.04 1.87 2.07 1u87A1 LYS 181 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.70 1u87A1 LYS 181 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1u87A1 LYS 181 HG3 0.03 0.10 0.11 -0.04 1.46 1.66 1u87A1 LYS 181 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1u87A1 LYS 181 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1u87A1 LYS 181 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1u87A1 LYS 181 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1u87A1 ARG 182 H 0.00 1.01 -0.10 -0.55 8.46 8.82 1u87A1 ARG 182 HA -0.01 -0.03 0.24 -0.75 4.34 3.79 1u87A1 ARG 182 HB2 0.01 0.02 0.01 -0.04 1.90 1.90 1u87A1 ARG 182 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 1u87A1 ARG 182 HG2 0.08 -0.04 -0.15 -0.04 1.67 1.52 1u87A1 ARG 182 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.57 1u87A1 ARG 182 HD2 -0.28 0.19 0.05 -0.04 3.22 3.13 1u87A1 ARG 182 HD3 -0.39 -0.08 -0.00 -0.04 3.22 2.71 1u87A1 ILE 183 H -0.18 0.60 -0.27 -0.55 8.25 7.85 1u87A1 ILE 183 HA -0.19 -0.03 0.49 -0.75 4.18 3.70 1u87A1 ILE 183 HB -0.35 0.21 0.25 -0.04 1.89 1.96 1u87A1 ILE 183 HG12 -0.76 0.06 0.03 -0.04 1.49 0.78 1u87A1 ILE 183 HG13 -0.62 -0.06 -0.02 -0.04 1.21 0.47 1u87A1 ILE 183 HG23 -0.72 -0.03 -0.13 -0.04 0.93 0.02 1u87A1 ILE 183 HD13 -0.62 -0.04 -0.02 -0.04 0.88 0.16 1u87A1 GLU 184 H -0.16 0.69 0.09 -0.55 8.60 8.67 1u87A1 GLU 184 HA -0.18 -0.06 0.26 -0.75 4.29 3.56 1u87A1 GLU 184 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 1u87A1 GLU 184 HB3 -0.04 -0.06 0.12 -0.04 1.99 1.98 1u87A1 GLU 184 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.19 1u87A1 GLU 184 HG3 -0.01 0.23 0.10 -0.04 2.34 2.62 1u87A1 ALA 185 H -0.06 0.21 -1.57 -0.55 8.40 6.44 1u87A1 ALA 185 HA -0.01 0.11 0.82 -0.75 4.34 4.49 1u87A1 ALA 185 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1u87A1 ILE 186 H -0.02 0.52 -0.02 -0.55 8.25 8.17 1u87A1 ILE 186 HA 0.04 0.14 0.73 -0.75 4.18 4.34 1u87A1 ILE 186 HB 0.05 -0.09 0.19 -0.04 1.89 2.00 1u87A1 ILE 186 HG12 0.06 -0.01 0.06 -0.04 1.49 1.56 1u87A1 ILE 186 HG13 -0.01 0.31 0.21 -0.04 1.21 1.69 1u87A1 ILE 186 HG23 0.17 -0.06 -0.02 -0.04 0.93 0.98 1u87A1 ILE 186 HD13 -0.10 -0.04 0.05 -0.04 0.88 0.74 1u87A1 PRO 187 HA 0.01 0.07 0.30 -0.51 4.44 4.31 1u87A1 PRO 187 HB2 0.01 -0.07 0.15 -0.04 2.28 2.33 1u87A1 PRO 187 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1u87A1 PRO 187 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 1u87A1 PRO 187 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 1u87A1 PRO 187 HD2 0.05 0.05 0.17 -0.04 3.68 3.90 1u87A1 PRO 187 HD3 0.03 0.27 0.32 -0.04 3.65 4.23 1u87A1 GLN 188 H 0.02 0.14 -0.13 -0.55 8.47 7.95 1u87A1 GLN 188 HA 0.01 0.03 0.33 -0.75 4.36 3.98 1u87A1 GLN 188 HB2 0.06 -0.12 0.09 -0.04 2.15 2.13 1u87A1 GLN 188 HB3 -0.03 0.15 -0.07 -0.04 2.02 2.02 1u87A1 GLN 188 HG2 -0.11 0.27 0.15 -0.04 2.40 2.66 1u87A1 GLN 188 HG3 -0.06 0.02 0.08 -0.04 2.39 2.39 1u87A1 GLN 188 HE21 -0.00 -0.01 0.06 -0.04 6.97 6.98 1u87A1 GLN 188 HE22 -0.02 0.05 0.03 -0.04 7.69 7.71 1u87A1 ILE 189 H 0.04 0.09 -0.14 -0.55 8.25 7.69 1u87A1 ILE 189 HA -0.03 -0.06 0.27 -0.75 4.18 3.60 1u87A1 ILE 189 HB -0.04 0.18 0.01 -0.04 1.89 1.99 1u87A1 ILE 189 HG12 0.09 -0.04 0.08 -0.04 1.49 1.57 1u87A1 ILE 189 HG13 0.09 0.00 -0.01 -0.04 1.21 1.25 1u87A1 ILE 189 HG23 -0.16 -0.03 -0.08 -0.04 0.93 0.62 1u87A1 ILE 189 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.58 1u87A1 ASP 190 H 0.01 0.57 -0.52 -0.55 8.40 7.90 1u87A1 ASP 190 HA -0.02 0.02 0.44 -0.75 4.63 4.32 1u87A1 ASP 190 HB2 -0.01 0.04 -0.10 -0.04 2.71 2.60 1u87A1 ASP 190 HB3 0.01 0.07 0.16 -0.04 2.70 2.89 1u87A1 LYS 191 H 0.03 0.55 0.11 -0.55 8.42 8.55 1u87A1 LYS 191 HA 0.02 -0.03 0.26 -0.75 4.32 3.81 1u87A1 LYS 191 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1u87A1 LYS 191 HB3 0.06 0.10 0.08 -0.04 1.79 1.98 1u87A1 LYS 191 HG2 0.06 -0.02 -0.11 -0.04 1.46 1.34 1u87A1 LYS 191 HG3 0.03 -0.03 0.05 -0.04 1.46 1.46 1u87A1 LYS 191 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1u87A1 LYS 191 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 1u87A1 LYS 191 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.95 1u87A1 LYS 191 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1u87A1 TYR 192 H 0.15 0.38 -0.66 -0.55 8.29 7.60 1u87A1 TYR 192 HA 0.03 -0.03 0.45 -0.75 4.56 4.25 1u87A1 TYR 192 HB2 0.01 0.04 -0.02 -0.04 3.06 3.04 1u87A1 TYR 192 HB3 -0.02 0.04 0.14 -0.04 2.98 3.10 1u87A1 TYR 192 HD2 0.08 0.03 -0.09 -0.04 7.15 7.13 1u87A1 TYR 192 HE2 0.23 -0.00 -0.15 -0.04 6.85 6.88 1u87A1 LEU 193 H 0.13 0.41 0.11 -0.55 8.37 8.48 1u87A1 LEU 193 HA -0.62 -0.08 0.27 -0.75 4.35 3.16 1u87A1 LEU 193 HB2 -0.11 0.12 0.12 -0.04 1.64 1.73 1u87A1 LEU 193 HB3 -0.34 -0.06 0.06 -0.04 1.64 1.27 1u87A1 LEU 193 HG 0.03 0.18 0.20 -0.04 1.64 2.01 1u87A1 LEU 193 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1u87A1 LEU 193 HD23 -0.16 -0.04 -0.00 -0.04 0.89 0.65 1u87A1 LYS 194 H -0.05 0.38 -0.76 -0.55 8.42 7.43 1u87A1 LYS 194 HA -0.05 0.11 0.78 -0.75 4.32 4.40 1u87A1 LYS 194 HB2 -0.02 0.08 -0.07 -0.04 1.87 1.82 1u87A1 LYS 194 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 1u87A1 LYS 194 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1u87A1 LYS 194 HG3 -0.04 0.01 -0.14 -0.04 1.46 1.24 1u87A1 LYS 194 HD2 -0.01 0.00 -0.14 -0.04 1.69 1.50 1u87A1 LYS 194 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.53 1u87A1 LYS 194 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1u87A1 LYS 194 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 1u87A1 SER 195 H -0.07 1.13 0.07 -0.55 8.46 9.04 1u87A1 SER 195 HA -0.01 0.13 0.78 -0.75 4.49 4.64 1u87A1 SER 195 HB2 -0.02 -0.36 0.30 -0.04 3.95 3.83 1u87A1 SER 195 HB3 -0.01 0.20 0.22 -0.04 3.93 4.30 1u87A1 SER 196 H -0.02 0.04 0.20 -0.55 8.46 8.12 1u87A1 SER 196 HA 0.01 0.25 0.75 -0.75 4.49 4.75 1u87A1 SER 196 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 1u87A1 SER 196 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1u87A1 LYS 197 H -0.06 0.02 0.09 -0.55 8.42 7.90 1u87A1 LYS 197 HA -0.02 0.05 0.34 -0.75 4.32 3.94 1u87A1 LYS 197 HB2 -0.20 0.02 -0.04 -0.04 1.87 1.61 1u87A1 LYS 197 HB3 0.08 0.01 0.01 -0.04 1.79 1.85 1u87A1 LYS 197 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1u87A1 LYS 197 HG3 -0.01 -0.10 0.12 -0.04 1.46 1.43 1u87A1 LYS 197 HD2 0.16 0.02 -0.00 -0.04 1.69 1.83 1u87A1 LYS 197 HD3 0.13 0.02 -0.01 -0.04 1.68 1.79 1u87A1 LYS 197 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1u87A1 LYS 197 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 1u87A1 TYR 198 H -0.18 0.05 -0.65 -0.55 8.29 6.96 1u87A1 TYR 198 HA -0.28 -0.05 0.26 -0.75 4.56 3.73 1u87A1 TYR 198 HB2 -0.51 -0.06 -0.31 -0.04 3.06 2.14 1u87A1 TYR 198 HB3 -0.17 0.18 -0.21 -0.04 2.98 2.74 1u87A1 TYR 198 HD2 0.10 -0.02 -0.16 -0.04 7.15 7.04 1u87A1 TYR 198 HE2 0.14 -0.05 -0.10 -0.04 6.85 6.80 1u87A1 ILE 199 H -0.28 0.11 0.06 -0.55 8.25 7.58 1u87A1 ILE 199 HA -0.19 0.16 0.76 -0.75 4.18 4.15 1u87A1 ILE 199 HB -0.13 -0.03 0.02 -0.04 1.89 1.71 1u87A1 ILE 199 HG12 -0.00 0.05 -0.13 -0.04 1.49 1.36 1u87A1 ILE 199 HG13 0.00 0.10 -0.06 -0.04 1.21 1.21 1u87A1 ILE 199 HG23 -0.09 -0.03 -0.32 -0.04 0.93 0.44 1u87A1 ILE 199 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1u87A1 ALA 200 H -0.20 0.21 0.07 -0.55 8.40 7.93 1u87A1 ALA 200 HA -0.29 0.16 0.61 -0.75 4.34 4.07 1u87A1 ALA 200 HB3 0.19 0.02 0.02 -0.04 1.41 1.60 1u87A1 TRP 201 H 0.01 0.21 -0.07 -0.55 7.97 7.58 1u87A1 TRP 201 HA -0.18 0.00 0.35 -0.75 4.62 4.04 1u87A1 TRP 201 HB2 -0.10 0.15 -0.42 -0.04 3.23 2.81 1u87A1 TRP 201 HB3 -0.06 -0.02 -0.08 -0.04 3.23 3.02 1u87A1 TRP 201 HD1 -0.05 0.02 -0.10 -0.04 7.22 7.04 1u87A1 TRP 201 HE1 -0.11 0.05 0.02 -0.04 10.20 10.12 1u87A1 TRP 201 HE3 -0.36 0.28 0.11 -0.04 7.59 7.58 1u87A1 TRP 201 HZ2 -0.18 0.03 0.02 -0.04 7.44 7.27 1u87A1 TRP 201 HZ3 -1.68 0.08 0.03 -0.04 7.13 5.52 1u87A1 TRP 201 HH2 -0.35 0.03 0.02 -0.04 7.19 6.85 1u87A1 PRO 202 HA -2.83 0.13 0.35 -0.51 4.44 1.58 1u87A1 PRO 202 HB2 -0.81 -0.14 -0.00 -0.04 2.28 1.28 1u87A1 PRO 202 HB3 -0.52 0.10 0.06 -0.04 2.02 1.62 1u87A1 PRO 202 HG2 -0.93 0.14 0.00 -0.04 2.03 1.20 1u87A1 PRO 202 HG3 -0.98 -0.03 0.03 -0.04 2.03 1.00 1u87A1 PRO 202 HD2 -0.48 0.20 0.55 -0.04 3.68 3.91 1u87A1 PRO 202 HD3 -0.07 0.09 0.04 -0.04 3.65 3.67 1u87A1 LEU 203 H -1.42 0.18 0.11 -0.55 8.37 6.69 1u87A1 LEU 203 HA -0.51 0.14 0.54 -0.75 4.35 3.77 1u87A1 LEU 203 HB2 -0.53 -0.01 0.03 -0.04 1.64 1.09 1u87A1 LEU 203 HB3 -0.36 0.01 0.05 -0.04 1.64 1.30 1u87A1 LEU 203 HG -1.82 -0.06 0.06 -0.04 1.64 -0.22 1u87A1 LEU 203 HD13 -0.28 0.02 0.01 -0.04 0.93 0.63 1u87A1 LEU 203 HD23 -0.42 0.04 -0.12 -0.04 0.89 0.35 1u87A1 GLN 204 H -0.57 0.11 -0.13 -0.55 8.47 7.34 1u87A1 GLN 204 HA -0.22 0.08 0.80 -0.75 4.36 4.26 1u87A1 GLN 204 HB2 -0.37 0.09 0.00 -0.04 2.15 1.82 1u87A1 GLN 204 HB3 -0.21 -0.29 0.21 -0.04 2.02 1.70 1u87A1 GLN 204 HG2 -0.44 0.02 -0.03 -0.04 2.40 1.91 1u87A1 GLN 204 HG3 -0.17 0.00 0.03 -0.04 2.39 2.22 1u87A1 GLN 204 HE21 -0.18 0.03 -0.14 -0.04 6.97 6.64 1u87A1 GLN 204 HE22 -0.16 -0.00 -0.12 -0.04 7.69 7.37 1u87A1 GLY 205 H 0.06 0.13 0.10 -0.55 8.43 8.18 1u87A1 GLY 205 HA2 -0.51 0.07 0.48 -0.51 4.01 3.55 1u87A1 GLY 205 HA3 -0.06 0.04 0.35 -0.51 4.01 3.82 1u87A1 TRP 206 H -0.35 0.14 0.19 -0.55 7.97 7.40 1u87A1 TRP 206 HA -0.08 0.09 0.35 -0.75 4.62 4.23 1u87A1 TRP 206 HB2 -0.16 -0.07 0.15 -0.04 3.23 3.11 1u87A1 TRP 206 HB3 -0.07 0.08 0.08 -0.04 3.23 3.27 1u87A1 TRP 206 HD1 -0.02 0.04 0.07 -0.04 7.22 7.28 1u87A1 TRP 206 HE1 -0.03 0.10 0.11 -0.04 10.20 10.34 1u87A1 TRP 206 HE3 -0.51 -0.07 0.11 -0.04 7.59 7.08 1u87A1 TRP 206 HZ2 -0.03 0.21 0.12 -0.04 7.44 7.70 1u87A1 TRP 206 HZ3 -1.25 -0.03 -0.05 -0.04 7.13 5.76 1u87A1 TRP 206 HH2 -0.01 -0.12 0.06 -0.04 7.19 7.08 1u87A1 GLN 207 H 0.13 -0.10 -0.37 -0.55 8.47 7.58 1u87A1 GLN 207 HA 0.07 0.06 0.35 -0.75 4.36 4.09 1u87A1 GLN 207 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.07 1u87A1 GLN 207 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 1u87A1 GLN 207 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 1u87A1 GLN 207 HG3 0.04 -0.04 0.06 -0.04 2.39 2.42 1u87A1 GLN 207 HE21 -0.21 -0.04 0.04 -0.04 6.97 6.71 1u87A1 GLN 207 HE22 -0.15 0.06 0.04 -0.04 7.69 7.61 1u87A1 ALA 208 H 0.15 0.23 -0.22 -0.55 8.40 8.01 1u87A1 ALA 208 HA 0.29 -0.00 0.35 -0.75 4.34 4.22 1u87A1 ALA 208 HB3 -0.07 -0.06 0.02 -0.04 1.41 1.26 1u87A1 THR 209 H -0.03 0.35 0.26 -0.55 8.28 8.30 1u87A1 THR 209 HA -0.02 0.19 0.55 -0.75 4.39 4.35 1u87A1 THR 209 HB -0.15 0.07 0.21 -0.04 4.32 4.41 1u87A1 THR 209 HG23 -0.06 -0.04 0.11 -0.04 1.22 1.19