============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 10 0.840 7.268 9.618 8.157 -99.200 -91.000 PHE 18 1.000 20.935 2.852 -12.973 -99.200 -91.000 TRP 21 1.040 14.470 -0.957 -1.498 -99.200 -91.000 TRP6 21 1.020 12.363 -1.605 -0.557 -99.200 -91.000 TRP 25 1.040 2.043 11.298 2.456 -99.200 -91.000 TRP6 25 1.020 2.619 11.670 4.753 -99.200 -91.000 PHE 35 1.000 2.829 3.868 -3.905 -99.200 -91.000 TYR 36 0.840 -0.093 10.800 -3.585 -99.200 -91.000 PHE 62 1.000 15.419 -5.024 -2.881 -99.200 -91.000 PHE 67 1.000 11.260 -3.270 11.234 -99.200 -91.000 PHE 69 1.000 4.016 -3.613 1.576 -99.200 -91.000 HIS 79 0.900 3.341 -1.126 -6.380 -99.200 -91.000 PHE 80 1.000 9.276 -5.559 -4.911 -99.200 -91.000 PHE 81 1.000 5.188 0.451 2.628 -99.200 -91.000 PHE 85 1.000 9.005 2.931 14.786 -99.200 -91.000 TRP 92 1.040 1.790 1.844 6.580 -99.200 -91.000 TRP6 92 1.020 0.848 2.861 4.624 -99.200 -91.000 HIS 108 0.900 -26.289 -8.424 -4.864 -99.200 -91.000 HIS 109 0.900 -20.244 -12.238 -6.428 -99.200 -91.000 HIS 110 0.900 -22.073 -11.795 3.139 -99.200 -91.000 HIS 111 0.900 -18.525 -16.752 -0.293 -99.200 -91.000 HIS 112 0.900 -23.356 -17.873 5.072 -99.200 -91.000 HIS 113 0.900 -19.017 -24.677 0.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA20 MET 1 HA 0.03 -0.09 0.11 -0.75 4.52 3.82 1plsA20 MET 1 HB2 0.01 0.02 -0.03 -0.04 2.15 2.11 1plsA20 MET 1 HB3 0.02 0.02 0.09 -0.04 2.03 2.11 1plsA20 MET 1 HG2 0.02 -0.03 0.03 -0.04 2.63 2.61 1plsA20 MET 1 HG3 0.01 -0.00 0.01 -0.04 2.56 2.54 1plsA20 MET 1 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 1plsA20 GLU 2 H 0.01 0.20 0.07 -0.55 8.60 8.34 1plsA20 GLU 2 HA 0.01 0.08 0.46 -0.75 4.29 4.08 1plsA20 GLU 2 HB2 0.01 -0.02 0.18 -0.04 2.09 2.21 1plsA20 GLU 2 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 1plsA20 GLU 2 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1plsA20 GLU 2 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 1plsA20 PRO 3 HA 0.01 0.11 0.42 -0.51 4.44 4.47 1plsA20 PRO 3 HB2 0.02 0.03 -0.15 -0.04 2.28 2.14 1plsA20 PRO 3 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 1plsA20 PRO 3 HG2 0.04 -0.01 -0.05 -0.04 2.03 1.96 1plsA20 PRO 3 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 1plsA20 PRO 3 HD2 0.02 -0.01 0.15 -0.04 3.68 3.80 1plsA20 PRO 3 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1plsA20 LYS 4 H 0.02 -0.02 -0.46 -0.55 8.42 7.41 1plsA20 LYS 4 HA 0.03 -0.07 0.24 -0.75 4.32 3.77 1plsA20 LYS 4 HB2 0.01 0.14 -0.63 -0.04 1.87 1.35 1plsA20 LYS 4 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 1plsA20 LYS 4 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.35 1plsA20 LYS 4 HG3 0.01 0.27 -0.08 -0.04 1.46 1.61 1plsA20 LYS 4 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1plsA20 LYS 4 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1plsA20 LYS 4 HE2 0.01 0.08 -0.00 -0.04 2.99 3.04 1plsA20 LYS 4 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1plsA20 ARG 5 H 0.05 0.09 0.01 -0.55 8.46 8.05 1plsA20 ARG 5 HA 0.01 0.03 0.64 -0.75 4.34 4.27 1plsA20 ARG 5 HB2 0.06 0.03 -0.12 -0.04 1.90 1.83 1plsA20 ARG 5 HB3 0.03 0.03 -0.24 -0.04 1.80 1.59 1plsA20 ARG 5 HG2 0.11 0.04 -0.10 -0.04 1.67 1.68 1plsA20 ARG 5 HG3 0.07 -0.08 -0.26 -0.04 1.67 1.35 1plsA20 ARG 5 HD2 0.10 -0.06 0.01 -0.04 3.22 3.23 1plsA20 ARG 5 HD3 0.18 0.04 -0.03 -0.04 3.22 3.36 1plsA20 ILE 6 H -0.04 0.05 0.26 -0.55 8.25 7.97 1plsA20 ILE 6 HA -0.06 0.07 0.42 -0.75 4.18 3.87 1plsA20 ILE 6 HB -0.11 0.08 0.20 -0.04 1.89 2.02 1plsA20 ILE 6 HG12 -0.05 0.01 0.06 -0.04 1.49 1.47 1plsA20 ILE 6 HG13 -0.05 0.03 0.06 -0.04 1.21 1.21 1plsA20 ILE 6 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1plsA20 ILE 6 HD13 -0.03 -0.04 0.12 -0.04 0.88 0.89 1plsA20 ARG 7 H -0.20 0.42 0.09 -0.55 8.46 8.22 1plsA20 ARG 7 HA -0.26 0.22 0.93 -0.75 4.34 4.47 1plsA20 ARG 7 HB2 -0.63 0.02 -0.01 -0.04 1.90 1.24 1plsA20 ARG 7 HB3 -1.20 -0.16 0.03 -0.04 1.80 0.44 1plsA20 ARG 7 HG2 -2.00 -0.06 -0.05 -0.04 1.67 -0.48 1plsA20 ARG 7 HG3 -0.52 -0.06 0.08 -0.04 1.67 1.13 1plsA20 ARG 7 HD2 -0.55 0.01 -0.06 -0.04 3.22 2.58 1plsA20 ARG 7 HD3 -0.56 -0.05 -0.07 -0.04 3.22 2.50 1plsA20 GLU 8 H -0.13 0.21 0.09 -0.55 8.60 8.23 1plsA20 GLU 8 HA -0.04 0.19 0.77 -0.75 4.29 4.45 1plsA20 GLU 8 HB2 0.32 0.01 -0.01 -0.04 2.09 2.36 1plsA20 GLU 8 HB3 0.14 0.07 -0.04 -0.04 1.99 2.12 1plsA20 GLU 8 HG2 0.12 -0.03 0.12 -0.04 2.34 2.51 1plsA20 GLU 8 HG3 0.20 0.00 -0.06 -0.04 2.34 2.44 1plsA20 GLY 9 H -0.62 0.56 0.25 -0.55 8.43 8.07 1plsA20 GLY 9 HA2 -0.58 0.13 0.54 -0.51 4.01 3.59 1plsA20 GLY 9 HA3 -0.29 -0.05 0.39 -0.51 4.01 3.54 1plsA20 TYR 10 H -0.76 0.13 0.08 -0.55 8.29 7.19 1plsA20 TYR 10 HA -0.23 0.32 1.14 -0.75 4.56 5.03 1plsA20 TYR 10 HB2 0.11 0.01 0.01 -0.04 3.06 3.16 1plsA20 TYR 10 HB3 0.52 -0.00 -0.13 -0.04 2.98 3.33 1plsA20 TYR 10 HD2 0.15 -0.03 -0.02 -0.04 7.15 7.21 1plsA20 TYR 10 HE2 0.10 0.02 0.04 -0.04 6.85 6.97 1plsA20 LEU 11 H -0.55 0.17 0.08 -0.55 8.37 7.53 1plsA20 LEU 11 HA -0.31 0.15 0.92 -0.75 4.35 4.36 1plsA20 LEU 11 HB2 -1.59 -0.01 -0.14 -0.04 1.64 -0.15 1plsA20 LEU 11 HB3 -0.40 0.22 -0.17 -0.04 1.64 1.25 1plsA20 LEU 11 HG -0.54 -0.10 -0.09 -0.04 1.64 0.87 1plsA20 LEU 11 HD13 -0.55 0.02 -0.38 -0.04 0.93 -0.03 1plsA20 LEU 11 HD23 -2.63 0.00 -0.15 -0.04 0.89 -1.92 1plsA20 VAL 12 H 0.00 0.55 0.28 -0.55 8.24 8.52 1plsA20 VAL 12 HA -0.06 0.20 0.68 -0.75 4.13 4.20 1plsA20 VAL 12 HB 0.09 -0.04 -0.30 -0.04 2.12 1.83 1plsA20 VAL 12 HG13 0.23 -0.04 0.08 -0.04 0.97 1.21 1plsA20 VAL 12 HG23 0.25 0.07 -0.59 -0.04 0.95 0.64 1plsA20 LYS 13 H -0.18 0.57 0.18 -0.55 8.42 8.44 1plsA20 LYS 13 HA -0.39 0.17 1.00 -0.75 4.32 4.34 1plsA20 LYS 13 HB2 -0.49 -0.02 -0.28 -0.04 1.87 1.03 1plsA20 LYS 13 HB3 -0.38 0.02 -0.07 -0.04 1.79 1.32 1plsA20 LYS 13 HG2 -0.34 0.08 -0.06 -0.04 1.46 1.09 1plsA20 LYS 13 HG3 -0.33 0.22 0.08 -0.04 1.46 1.39 1plsA20 LYS 13 HD2 -0.81 -0.02 -0.22 -0.04 1.69 0.60 1plsA20 LYS 13 HD3 -0.95 -0.01 -0.15 -0.04 1.68 0.53 1plsA20 LYS 13 HE2 0.11 -0.05 -0.19 -0.04 2.99 2.82 1plsA20 LYS 13 HE3 0.06 0.04 -0.67 -0.04 2.99 2.38 1plsA20 LYS 14 H -1.07 0.46 0.27 -0.55 8.42 7.53 1plsA20 LYS 14 HA -1.33 0.22 0.62 -0.75 4.32 3.07 1plsA20 LYS 14 HB2 -1.01 0.00 0.22 -0.04 1.87 1.04 1plsA20 LYS 14 HB3 -0.34 -0.02 0.05 -0.04 1.79 1.44 1plsA20 LYS 14 HG2 -0.33 -0.03 0.16 -0.04 1.46 1.21 1plsA20 LYS 14 HG3 -1.23 0.19 0.18 -0.04 1.46 0.56 1plsA20 LYS 14 HD2 -0.63 -0.02 0.00 -0.04 1.69 0.99 1plsA20 LYS 14 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 1plsA20 LYS 14 HE2 0.19 -0.02 -0.00 -0.04 2.99 3.12 1plsA20 LYS 14 HE3 0.03 0.06 0.01 -0.04 2.99 3.06 1plsA20 GLY 15 H -0.32 0.14 0.21 -0.55 8.43 7.91 1plsA20 GLY 15 HA2 -0.14 0.25 0.76 -0.51 4.01 4.37 1plsA20 GLY 15 HA3 -0.10 -0.02 0.29 -0.51 4.01 3.67 1plsA20 SER 16 H -0.05 0.21 0.07 -0.55 8.46 8.13 1plsA20 SER 16 HA -0.06 0.14 0.64 -0.75 4.49 4.45 1plsA20 SER 16 HB2 -0.04 0.01 0.17 -0.04 3.95 4.05 1plsA20 SER 16 HB3 -0.05 0.03 0.28 -0.04 3.93 4.15 1plsA20 VAL 17 H -0.04 0.20 -0.56 -0.55 8.24 7.29 1plsA20 VAL 17 HA -0.14 0.27 0.90 -0.75 4.13 4.41 1plsA20 VAL 17 HB 0.32 0.06 0.03 -0.04 2.12 2.49 1plsA20 VAL 17 HG13 0.07 0.02 -0.12 -0.04 0.97 0.90 1plsA20 VAL 17 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 1plsA20 PHE 18 H 0.21 0.10 -0.07 -0.55 8.34 8.03 1plsA20 PHE 18 HA 0.04 0.23 0.82 -0.75 4.62 4.96 1plsA20 PHE 18 HB2 0.03 -0.03 0.07 -0.04 3.15 3.19 1plsA20 PHE 18 HB3 0.04 0.04 0.17 -0.04 3.06 3.26 1plsA20 PHE 18 HD2 0.02 -0.06 -0.10 -0.04 7.28 7.10 1plsA20 PHE 18 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1plsA20 PHE 18 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 1plsA20 ASN 19 H 0.06 0.13 -0.15 -0.55 8.53 8.02 1plsA20 ASN 19 HA 0.18 0.01 0.40 -0.75 4.76 4.60 1plsA20 ASN 19 HB2 0.18 -0.03 -0.08 -0.04 2.88 2.91 1plsA20 ASN 19 HB3 0.20 0.26 0.11 -0.04 2.79 3.32 1plsA20 ASN 19 HD21 0.14 -0.00 -0.01 -0.04 7.03 7.11 1plsA20 ASN 19 HD22 0.20 -0.02 -0.04 -0.04 7.74 7.84 1plsA20 THR 20 H 0.03 0.12 0.19 -0.55 8.28 8.07 1plsA20 THR 20 HA 0.23 0.27 0.79 -0.75 4.39 4.93 1plsA20 THR 20 HB 0.09 -0.00 0.04 -0.04 4.32 4.41 1plsA20 THR 20 HG23 0.13 0.08 -0.39 -0.04 1.22 1.00 1plsA20 TRP 21 H 0.22 0.22 0.02 -0.55 7.97 7.87 1plsA20 TRP 21 HA -0.06 0.18 0.57 -0.75 4.62 4.55 1plsA20 TRP 21 HB2 -0.03 -0.02 -0.03 -0.04 3.23 3.11 1plsA20 TRP 21 HB3 -0.05 0.01 -0.08 -0.04 3.23 3.07 1plsA20 TRP 21 HD1 -0.15 -0.13 -0.61 -0.04 7.22 6.29 1plsA20 TRP 21 HE1 -2.28 -0.06 -0.07 -0.04 10.20 7.75 1plsA20 TRP 21 HE3 -0.05 -0.01 -0.27 -0.04 7.59 7.23 1plsA20 TRP 21 HZ2 -0.62 -0.07 -0.09 -0.04 7.44 6.62 1plsA20 TRP 21 HZ3 0.04 -0.21 -0.22 -0.04 7.13 6.70 1plsA20 TRP 21 HH2 0.12 -0.10 -0.48 -0.04 7.19 6.69 1plsA20 LYS 22 H -0.05 0.36 0.11 -0.55 8.42 8.29 1plsA20 LYS 22 HA 0.09 0.20 1.00 -0.75 4.32 4.86 1plsA20 LYS 22 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1plsA20 LYS 22 HB3 0.04 0.03 0.10 -0.04 1.79 1.91 1plsA20 LYS 22 HG2 0.07 0.06 -0.27 -0.04 1.46 1.27 1plsA20 LYS 22 HG3 0.02 -0.13 -0.15 -0.04 1.46 1.16 1plsA20 LYS 22 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 1plsA20 LYS 22 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1plsA20 LYS 22 HE2 0.03 -0.11 -0.07 -0.04 2.99 2.79 1plsA20 LYS 22 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1plsA20 PRO 23 HA 0.03 0.00 0.10 -0.51 4.44 4.06 1plsA20 PRO 23 HB2 0.10 0.02 -0.09 -0.04 2.28 2.27 1plsA20 PRO 23 HB3 0.13 0.07 -0.01 -0.04 2.02 2.16 1plsA20 PRO 23 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 1plsA20 PRO 23 HG3 0.09 0.04 0.06 -0.04 2.03 2.18 1plsA20 PRO 23 HD2 0.06 0.09 0.20 -0.04 3.68 4.00 1plsA20 PRO 23 HD3 0.08 0.19 0.25 -0.04 3.65 4.13 1plsA20 MET 24 H 0.01 0.25 -0.10 -0.55 8.47 8.08 1plsA20 MET 24 HA 0.11 0.01 0.52 -0.75 4.52 4.41 1plsA20 MET 24 HB2 0.04 0.00 0.22 -0.04 2.15 2.37 1plsA20 MET 24 HB3 -0.05 0.11 -0.26 -0.04 2.03 1.79 1plsA20 MET 24 HG2 -0.29 -0.16 -0.18 -0.04 2.63 1.96 1plsA20 MET 24 HG3 -0.25 0.08 -0.26 -0.04 2.56 2.09 1plsA20 MET 24 HE3 -0.49 -0.07 -0.15 -0.04 2.10 1.36 1plsA20 TRP 25 H 0.31 0.27 0.27 -0.55 7.97 8.27 1plsA20 TRP 25 HA 0.09 0.15 0.90 -0.75 4.62 5.00 1plsA20 TRP 25 HB2 0.10 -0.06 -0.54 -0.04 3.23 2.69 1plsA20 TRP 25 HB3 0.21 -0.06 -0.51 -0.04 3.23 2.83 1plsA20 TRP 25 HD1 0.32 -0.03 -0.28 -0.04 7.22 7.20 1plsA20 TRP 25 HE1 0.14 0.03 0.01 -0.04 10.20 10.33 1plsA20 TRP 25 HE3 0.17 -0.03 -0.21 -0.04 7.59 7.47 1plsA20 TRP 25 HZ2 0.11 0.02 -0.13 -0.04 7.44 7.40 1plsA20 TRP 25 HZ3 0.26 -0.05 -0.19 -0.04 7.13 7.12 1plsA20 TRP 25 HH2 0.17 0.02 -0.08 -0.04 7.19 7.25 1plsA20 VAL 26 H -0.95 0.52 0.23 -0.55 8.24 7.50 1plsA20 VAL 26 HA 0.06 0.02 0.80 -0.75 4.13 4.26 1plsA20 VAL 26 HB -0.42 0.16 -0.22 -0.04 2.12 1.61 1plsA20 VAL 26 HG13 -1.03 -0.01 -0.13 -0.04 0.97 -0.24 1plsA20 VAL 26 HG23 -0.44 -0.00 -0.31 -0.04 0.95 0.16 1plsA20 VAL 27 H 0.15 0.48 0.14 -0.55 8.24 8.46 1plsA20 VAL 27 HA 0.15 0.18 1.05 -0.75 4.13 4.77 1plsA20 VAL 27 HB 0.15 0.00 0.05 -0.04 2.12 2.28 1plsA20 VAL 27 HG13 0.32 -0.01 -0.01 -0.04 0.97 1.23 1plsA20 VAL 27 HG23 0.33 -0.05 0.23 -0.04 0.95 1.43 1plsA20 LEU 28 H -0.10 0.20 0.02 -0.55 8.37 7.94 1plsA20 LEU 28 HA 0.11 0.01 0.81 -0.75 4.35 4.53 1plsA20 LEU 28 HB2 0.04 0.09 0.01 -0.04 1.64 1.74 1plsA20 LEU 28 HB3 0.17 -0.04 0.02 -0.04 1.64 1.75 1plsA20 LEU 28 HG -0.46 -0.11 0.28 -0.04 1.64 1.31 1plsA20 LEU 28 HD13 -0.15 0.03 -0.33 -0.04 0.93 0.43 1plsA20 LEU 28 HD23 -1.18 0.00 0.00 -0.04 0.89 -0.33 1plsA20 LEU 29 H 0.02 0.25 0.45 -0.55 8.37 8.54 1plsA20 LEU 29 HA -0.02 -0.11 0.84 -0.75 4.35 4.31 1plsA20 LEU 29 HB2 0.01 0.04 -0.08 -0.04 1.64 1.57 1plsA20 LEU 29 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1plsA20 LEU 29 HG 0.04 -0.04 -0.26 -0.04 1.64 1.34 1plsA20 LEU 29 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1plsA20 LEU 29 HD23 0.05 0.03 -0.21 -0.04 0.89 0.72 1plsA20 GLU 30 H -0.02 0.20 0.26 -0.55 8.60 8.49 1plsA20 GLU 30 HA -0.02 0.10 0.52 -0.75 4.29 4.14 1plsA20 GLU 30 HB2 -0.02 0.01 0.22 -0.04 2.09 2.26 1plsA20 GLU 30 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1plsA20 GLU 30 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 1plsA20 GLU 30 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1plsA20 ASP 31 H -0.00 0.01 -0.22 -0.55 8.40 7.64 1plsA20 ASP 31 HA 0.00 0.27 0.82 -0.75 4.63 4.97 1plsA20 ASP 31 HB2 0.00 0.02 0.17 -0.04 2.71 2.86 1plsA20 ASP 31 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 1plsA20 GLY 32 H 0.00 0.39 -0.47 -0.55 8.43 7.80 1plsA20 GLY 32 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.70 1plsA20 GLY 32 HA3 -0.01 0.08 0.55 -0.51 4.01 4.12 1plsA20 ILE 33 H -0.04 0.42 0.20 -0.55 8.25 8.28 1plsA20 ILE 33 HA 0.02 -0.06 0.95 -0.75 4.18 4.33 1plsA20 ILE 33 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1plsA20 ILE 33 HG12 0.15 -0.08 -0.04 -0.04 1.49 1.48 1plsA20 ILE 33 HG13 0.05 0.24 0.12 -0.04 1.21 1.58 1plsA20 ILE 33 HG23 0.18 0.00 -0.15 -0.04 0.93 0.92 1plsA20 ILE 33 HD13 0.05 -0.02 -0.34 -0.04 0.88 0.53 1plsA20 GLU 34 H -0.04 0.55 0.27 -0.55 8.60 8.84 1plsA20 GLU 34 HA -0.59 0.20 1.01 -0.75 4.29 4.15 1plsA20 GLU 34 HB2 -0.40 0.03 -0.03 -0.04 2.09 1.64 1plsA20 GLU 34 HB3 -0.18 0.03 -0.09 -0.04 1.99 1.71 1plsA20 GLU 34 HG2 0.01 -0.01 0.17 -0.04 2.34 2.47 1plsA20 GLU 34 HG3 0.19 0.01 0.06 -0.04 2.34 2.56 1plsA20 PHE 35 H -1.47 0.54 0.32 -0.55 8.34 7.18 1plsA20 PHE 35 HA -0.20 0.02 1.07 -0.75 4.62 4.75 1plsA20 PHE 35 HB2 -0.22 0.40 0.17 -0.04 3.15 3.47 1plsA20 PHE 35 HB3 -0.24 -0.20 0.05 -0.04 3.06 2.62 1plsA20 PHE 35 HD2 -0.17 -0.04 -0.12 -0.04 7.28 6.91 1plsA20 PHE 35 HE2 -0.20 -0.03 -0.17 -0.04 7.38 6.94 1plsA20 PHE 35 HZ -0.19 -0.02 -0.14 -0.04 7.32 6.93 1plsA20 TYR 36 H 0.49 0.26 -0.01 -0.55 8.29 8.48 1plsA20 TYR 36 HA 0.17 0.03 0.95 -0.75 4.56 4.96 1plsA20 TYR 36 HB2 0.16 -0.11 -0.19 -0.04 3.06 2.88 1plsA20 TYR 36 HB3 0.09 0.15 0.06 -0.04 2.98 3.24 1plsA20 TYR 36 HD2 0.23 0.00 -0.54 -0.04 7.15 6.80 1plsA20 TYR 36 HE2 0.11 0.04 -0.12 -0.04 6.85 6.85 1plsA20 LYS 37 H 0.27 0.13 0.12 -0.55 8.42 8.39 1plsA20 LYS 37 HA 0.17 0.16 0.86 -0.75 4.32 4.75 1plsA20 LYS 37 HB2 0.11 0.04 0.17 -0.04 1.87 2.15 1plsA20 LYS 37 HB3 0.08 -0.04 0.08 -0.04 1.79 1.86 1plsA20 LYS 37 HG2 0.07 0.00 0.06 -0.04 1.46 1.55 1plsA20 LYS 37 HG3 0.07 0.07 0.07 -0.04 1.46 1.63 1plsA20 LYS 37 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1plsA20 LYS 37 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1plsA20 LYS 37 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 1plsA20 LYS 37 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 1plsA20 LYS 38 H 0.10 -0.01 0.02 -0.55 8.42 7.97 1plsA20 LYS 38 HA -0.03 0.29 0.73 -0.75 4.32 4.56 1plsA20 LYS 38 HB2 -0.09 -0.06 0.12 -0.04 1.87 1.80 1plsA20 LYS 38 HB3 -0.22 -0.09 0.17 -0.04 1.79 1.60 1plsA20 LYS 38 HG2 -0.11 0.04 0.04 -0.04 1.46 1.39 1plsA20 LYS 38 HG3 -0.04 0.12 -0.07 -0.04 1.46 1.43 1plsA20 LYS 38 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.59 1plsA20 LYS 38 HD3 -0.04 0.04 0.02 -0.04 1.68 1.65 1plsA20 LYS 38 HE2 0.02 -0.01 -0.14 -0.04 2.99 2.82 1plsA20 LYS 38 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1plsA20 LYS 39 H -0.64 0.18 0.10 -0.55 8.42 7.50 1plsA20 LYS 39 HA -3.53 0.11 0.26 -0.75 4.32 0.41 1plsA20 LYS 39 HB2 -1.05 0.05 0.10 -0.04 1.87 0.92 1plsA20 LYS 39 HB3 -0.53 -0.07 0.08 -0.04 1.79 1.23 1plsA20 LYS 39 HG2 -0.25 -0.02 -0.22 -0.04 1.46 0.93 1plsA20 LYS 39 HG3 -0.20 0.04 0.06 -0.04 1.46 1.32 1plsA20 LYS 39 HD2 -0.20 -0.01 -0.02 -0.04 1.69 1.43 1plsA20 LYS 39 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 1plsA20 LYS 39 HE2 -0.63 -0.01 0.01 -0.04 2.99 2.33 1plsA20 LYS 39 HE3 -0.35 -0.02 0.01 -0.04 2.99 2.59 1plsA20 SER 40 H -0.33 -0.24 -0.80 -0.55 8.46 6.54 1plsA20 SER 40 HA -1.00 0.24 0.59 -0.75 4.49 3.57 1plsA20 SER 40 HB2 -0.28 -0.11 -0.04 -0.04 3.95 3.48 1plsA20 SER 40 HB3 -0.45 0.08 -0.01 -0.04 3.93 3.51 1plsA20 ASP 41 H -0.20 0.07 0.02 -0.55 8.40 7.74 1plsA20 ASP 41 HA -0.06 0.05 0.37 -0.75 4.63 4.24 1plsA20 ASP 41 HB2 0.05 -0.31 0.11 -0.04 2.71 2.52 1plsA20 ASP 41 HB3 0.13 0.37 -0.11 -0.04 2.70 3.06 1plsA20 ASN 42 H -0.24 -0.03 -1.14 -0.55 8.53 6.58 1plsA20 ASN 42 HA -0.08 -0.01 0.25 -0.75 4.76 4.17 1plsA20 ASN 42 HB2 -0.01 0.20 0.35 -0.04 2.88 3.37 1plsA20 ASN 42 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 1plsA20 ASN 42 HD21 -0.02 0.06 -0.06 -0.04 7.03 6.97 1plsA20 ASN 42 HD22 -0.04 -0.07 -0.12 -0.04 7.74 7.47 1plsA20 SER 43 H 0.06 0.32 -0.79 -0.55 8.46 7.50 1plsA20 SER 43 HA 0.10 0.22 0.92 -0.75 4.49 4.97 1plsA20 SER 43 HB2 0.07 0.04 -0.05 -0.04 3.95 3.97 1plsA20 SER 43 HB3 0.05 0.00 0.00 -0.04 3.93 3.94 1plsA20 PRO 44 HA -0.03 0.08 0.40 -0.51 4.44 4.38 1plsA20 PRO 44 HB2 -0.35 -0.01 -0.16 -0.04 2.28 1.72 1plsA20 PRO 44 HB3 -0.43 -0.00 -0.08 -0.04 2.02 1.47 1plsA20 PRO 44 HG2 -0.04 0.03 0.00 -0.04 2.03 1.98 1plsA20 PRO 44 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1plsA20 PRO 44 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 1plsA20 PRO 44 HD3 0.22 0.23 0.06 -0.04 3.65 4.12 1plsA20 LYS 45 H -0.04 0.51 0.42 -0.55 8.42 8.75 1plsA20 LYS 45 HA 0.05 0.13 0.68 -0.75 4.32 4.43 1plsA20 LYS 45 HB2 0.30 0.03 0.04 -0.04 1.87 2.20 1plsA20 LYS 45 HB3 0.11 -0.04 0.08 -0.04 1.79 1.89 1plsA20 LYS 45 HG2 0.15 -0.03 0.19 -0.04 1.46 1.73 1plsA20 LYS 45 HG3 0.13 0.02 -0.07 -0.04 1.46 1.50 1plsA20 LYS 45 HD2 0.07 0.03 -0.03 -0.04 1.69 1.72 1plsA20 LYS 45 HD3 0.10 0.06 -0.05 -0.04 1.68 1.75 1plsA20 LYS 45 HE2 0.06 0.03 -0.04 -0.04 2.99 3.01 1plsA20 LYS 45 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1plsA20 GLY 46 H -0.41 0.25 0.16 -0.55 8.43 7.89 1plsA20 GLY 46 HA2 -0.07 0.13 0.59 -0.51 4.01 4.15 1plsA20 GLY 46 HA3 0.24 0.02 0.24 -0.51 4.01 4.00 1plsA20 MET 47 H -0.24 0.23 0.08 -0.55 8.47 8.00 1plsA20 MET 47 HA -0.59 0.21 1.12 -0.75 4.52 4.51 1plsA20 MET 47 HB2 -0.16 -0.04 0.11 -0.04 2.15 2.02 1plsA20 MET 47 HB3 -0.21 0.09 0.08 -0.04 2.03 1.94 1plsA20 MET 47 HG2 -0.33 -0.01 -0.10 -0.04 2.63 2.15 1plsA20 MET 47 HG3 -0.36 -0.21 -0.64 -0.04 2.56 1.32 1plsA20 MET 47 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.94 1plsA20 ILE 48 H -0.23 0.25 0.14 -0.55 8.25 7.86 1plsA20 ILE 48 HA -0.08 0.13 0.74 -0.75 4.18 4.22 1plsA20 ILE 48 HB 0.00 -0.04 0.06 -0.04 1.89 1.88 1plsA20 ILE 48 HG12 -0.11 -0.03 -0.08 -0.04 1.49 1.23 1plsA20 ILE 48 HG13 -0.37 -0.01 -0.23 -0.04 1.21 0.57 1plsA20 ILE 48 HG23 0.02 0.02 -0.04 -0.04 0.93 0.88 1plsA20 ILE 48 HD13 0.15 0.01 -0.12 -0.04 0.88 0.87 1plsA20 PRO 49 HA -0.02 0.12 0.48 -0.51 4.44 4.52 1plsA20 PRO 49 HB2 0.00 -0.04 0.04 -0.04 2.28 2.23 1plsA20 PRO 49 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 1plsA20 PRO 49 HG2 0.01 -0.16 0.15 -0.04 2.03 1.98 1plsA20 PRO 49 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 1plsA20 PRO 49 HD2 -0.00 -0.02 0.30 -0.04 3.68 3.91 1plsA20 PRO 49 HD3 -0.02 0.36 0.32 -0.04 3.65 4.27 1plsA20 LEU 50 H -0.00 0.26 0.10 -0.55 8.37 8.17 1plsA20 LEU 50 HA 0.02 0.09 0.43 -0.75 4.35 4.13 1plsA20 LEU 50 HB2 0.00 0.12 -0.63 -0.04 1.64 1.09 1plsA20 LEU 50 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 1plsA20 LEU 50 HG 0.01 0.13 -0.44 -0.04 1.64 1.30 1plsA20 LEU 50 HD13 0.01 0.03 -0.29 -0.04 0.93 0.64 1plsA20 LEU 50 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 1plsA20 LYS 51 H 0.01 0.05 -0.90 -0.55 8.42 7.02 1plsA20 LYS 51 HA 0.02 0.21 0.57 -0.75 4.32 4.36 1plsA20 LYS 51 HB2 0.01 -0.19 0.14 -0.04 1.87 1.80 1plsA20 LYS 51 HB3 0.02 0.09 0.04 -0.04 1.79 1.90 1plsA20 LYS 51 HG2 0.01 0.10 -0.07 -0.04 1.46 1.46 1plsA20 LYS 51 HG3 0.01 -0.12 -0.05 -0.04 1.46 1.25 1plsA20 LYS 51 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1plsA20 LYS 51 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1plsA20 LYS 51 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1plsA20 LYS 51 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 1plsA20 GLY 52 H 0.02 -0.01 0.00 -0.55 8.43 7.89 1plsA20 GLY 52 HA2 0.02 0.24 0.62 -0.51 4.01 4.39 1plsA20 GLY 52 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 1plsA20 SER 53 H 0.03 0.14 -0.07 -0.55 8.46 8.01 1plsA20 SER 53 HA 0.02 0.03 0.38 -0.75 4.49 4.16 1plsA20 SER 53 HB2 0.03 -0.08 -0.01 -0.04 3.95 3.85 1plsA20 SER 53 HB3 0.04 0.10 0.01 -0.04 3.93 4.04 1plsA20 THR 54 H 0.01 -0.12 -0.12 -0.55 8.28 7.50 1plsA20 THR 54 HA 0.02 0.21 0.81 -0.75 4.39 4.67 1plsA20 THR 54 HB -0.00 -0.03 -0.02 -0.04 4.32 4.22 1plsA20 THR 54 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1plsA20 LEU 55 H 0.03 0.23 0.02 -0.55 8.37 8.10 1plsA20 LEU 55 HA -0.04 0.01 0.64 -0.75 4.35 4.21 1plsA20 LEU 55 HB2 0.11 -0.05 0.00 -0.04 1.64 1.66 1plsA20 LEU 55 HB3 0.07 0.04 0.12 -0.04 1.64 1.83 1plsA20 LEU 55 HG 0.19 0.02 -0.04 -0.04 1.64 1.78 1plsA20 LEU 55 HD13 0.09 -0.00 -0.47 -0.04 0.93 0.50 1plsA20 LEU 55 HD23 0.22 -0.02 -0.10 -0.04 0.89 0.94 1plsA20 THR 56 H -0.08 0.37 0.15 -0.55 8.28 8.18 1plsA20 THR 56 HA 0.03 0.14 0.89 -0.75 4.39 4.69 1plsA20 THR 56 HB -0.00 0.20 0.26 -0.04 4.32 4.74 1plsA20 THR 56 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 1plsA20 SER 57 H 0.04 0.23 0.10 -0.55 8.46 8.29 1plsA20 SER 57 HA 0.08 -0.10 0.60 -0.75 4.49 4.31 1plsA20 SER 57 HB2 0.08 -0.00 -0.08 -0.04 3.95 3.91 1plsA20 SER 57 HB3 0.08 0.01 -0.07 -0.04 3.93 3.90 1plsA20 PRO 58 HA 0.07 0.08 0.32 -0.51 4.44 4.40 1plsA20 PRO 58 HB2 0.02 -0.05 -0.08 -0.04 2.28 2.13 1plsA20 PRO 58 HB3 0.03 0.09 0.09 -0.04 2.02 2.20 1plsA20 PRO 58 HG2 0.02 0.04 -0.13 -0.04 2.03 1.92 1plsA20 PRO 58 HG3 0.02 0.03 0.00 -0.04 2.03 2.04 1plsA20 PRO 58 HD2 0.03 0.11 0.25 -0.04 3.68 4.02 1plsA20 PRO 58 HD3 0.03 0.07 0.19 -0.04 3.65 3.89 1plsA20 CYS 59 H 0.06 0.16 0.06 -0.55 8.50 8.23 1plsA20 CYS 59 HA 0.07 0.25 0.69 -0.75 4.58 4.84 1plsA20 CYS 59 HB2 0.16 0.07 -0.20 -0.04 2.97 2.95 1plsA20 CYS 59 HB3 0.13 -0.02 0.14 -0.04 2.97 3.18 1plsA20 GLN 60 H 0.05 -0.17 0.12 -0.55 8.47 7.92 1plsA20 GLN 60 HA -0.02 0.34 0.64 -0.75 4.36 4.56 1plsA20 GLN 60 HB2 0.00 0.05 -0.18 -0.04 2.15 1.98 1plsA20 GLN 60 HB3 -0.08 -0.13 0.16 -0.04 2.02 1.94 1plsA20 GLN 60 HG2 -0.00 0.17 0.02 -0.04 2.40 2.54 1plsA20 GLN 60 HG3 -0.03 0.03 0.03 -0.04 2.39 2.38 1plsA20 GLN 60 HE21 -0.02 0.16 0.04 -0.04 6.97 7.12 1plsA20 GLN 60 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 1plsA20 ASP 61 H -0.12 0.23 0.11 -0.55 8.40 8.08 1plsA20 ASP 61 HA -0.15 0.11 0.31 -0.75 4.63 4.15 1plsA20 ASP 61 HB2 -0.31 -0.04 0.09 -0.04 2.71 2.41 1plsA20 ASP 61 HB3 -0.37 0.06 0.02 -0.04 2.70 2.37 1plsA20 PHE 62 H -0.09 -0.15 -0.83 -0.55 8.34 6.72 1plsA20 PHE 62 HA -0.27 0.21 0.65 -0.75 4.62 4.46 1plsA20 PHE 62 HB2 -0.17 -0.12 0.03 -0.04 3.15 2.85 1plsA20 PHE 62 HB3 -0.22 0.07 -0.12 -0.04 3.06 2.75 1plsA20 PHE 62 HD2 -0.41 0.00 -0.03 -0.04 7.28 6.80 1plsA20 PHE 62 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 1plsA20 PHE 62 HZ 0.22 0.01 -0.08 -0.04 7.32 7.43 1plsA20 GLY 63 H 0.05 -0.28 0.05 -0.55 8.43 7.71 1plsA20 GLY 63 HA2 -0.02 0.28 0.57 -0.51 4.01 4.32 1plsA20 GLY 63 HA3 0.04 -0.32 0.45 -0.51 4.01 3.67 1plsA20 LYS 64 H -0.07 0.18 -0.89 -0.55 8.42 7.09 1plsA20 LYS 64 HA -0.04 0.02 0.35 -0.75 4.32 3.90 1plsA20 LYS 64 HB2 -0.06 -0.05 0.03 -0.04 1.87 1.74 1plsA20 LYS 64 HB3 -0.07 -0.04 -0.13 -0.04 1.79 1.51 1plsA20 LYS 64 HG2 -0.12 0.20 -0.17 -0.04 1.46 1.33 1plsA20 LYS 64 HG3 -0.10 -0.05 -0.39 -0.04 1.46 0.87 1plsA20 LYS 64 HD2 -0.09 -0.08 -0.02 -0.04 1.69 1.46 1plsA20 LYS 64 HD3 -0.15 -0.03 0.15 -0.04 1.68 1.61 1plsA20 LYS 64 HE2 -0.10 -0.04 -0.07 -0.04 2.99 2.74 1plsA20 LYS 64 HE3 -0.10 -0.07 -0.01 -0.04 2.99 2.77 1plsA20 ARG 65 H -0.11 0.29 -0.50 -0.55 8.46 7.58 1plsA20 ARG 65 HA -0.11 0.11 0.67 -0.75 4.34 4.25 1plsA20 ARG 65 HB2 -0.13 0.01 -0.14 -0.04 1.90 1.60 1plsA20 ARG 65 HB3 -0.16 -0.07 0.00 -0.04 1.80 1.53 1plsA20 ARG 65 HG2 -0.10 -0.09 0.10 -0.04 1.67 1.54 1plsA20 ARG 65 HG3 -0.09 0.24 -0.02 -0.04 1.67 1.77 1plsA20 ARG 65 HD2 -0.10 0.01 -0.06 -0.04 3.22 3.02 1plsA20 ARG 65 HD3 -0.09 -0.04 -0.00 -0.04 3.22 3.05 1plsA20 MET 66 H -0.25 0.06 0.11 -0.55 8.47 7.84 1plsA20 MET 66 HA -0.67 -0.01 0.33 -0.75 4.52 3.42 1plsA20 MET 66 HB2 -0.29 0.15 -0.43 -0.04 2.15 1.54 1plsA20 MET 66 HB3 -0.30 -0.08 0.05 -0.04 2.03 1.66 1plsA20 MET 66 HG2 -0.30 -0.01 0.07 -0.04 2.63 2.35 1plsA20 MET 66 HG3 -0.22 -0.01 -0.04 -0.04 2.56 2.25 1plsA20 MET 66 HE3 -0.28 0.01 -0.10 -0.04 2.10 1.69 1plsA20 PHE 67 H -0.52 0.16 0.02 -0.55 8.34 7.44 1plsA20 PHE 67 HA -0.04 0.23 0.68 -0.75 4.62 4.73 1plsA20 PHE 67 HB2 -0.07 0.01 0.00 -0.04 3.15 3.05 1plsA20 PHE 67 HB3 -0.05 -0.05 -0.03 -0.04 3.06 2.89 1plsA20 PHE 67 HD2 -0.01 0.30 -0.15 -0.04 7.28 7.38 1plsA20 PHE 67 HE2 0.06 0.10 0.04 -0.04 7.38 7.55 1plsA20 PHE 67 HZ 0.06 0.06 0.04 -0.04 7.32 7.45 1plsA20 VAL 68 H -0.05 0.56 -0.27 -0.55 8.24 7.93 1plsA20 VAL 68 HA 0.01 0.22 0.78 -0.75 4.13 4.39 1plsA20 VAL 68 HB -0.30 -0.05 -0.24 -0.04 2.12 1.48 1plsA20 VAL 68 HG13 -0.24 0.03 -0.05 -0.04 0.97 0.66 1plsA20 VAL 68 HG23 0.09 -0.05 -0.35 -0.04 0.95 0.60 1plsA20 PHE 69 H 0.19 0.52 0.27 -0.55 8.34 8.76 1plsA20 PHE 69 HA 0.01 0.19 0.82 -0.75 4.62 4.89 1plsA20 PHE 69 HB2 -0.03 0.08 0.06 -0.04 3.15 3.22 1plsA20 PHE 69 HB3 -0.14 -0.04 -0.02 -0.04 3.06 2.82 1plsA20 PHE 69 HD2 -0.13 -0.09 0.08 -0.04 7.28 7.10 1plsA20 PHE 69 HE2 0.07 -0.02 -0.10 -0.04 7.38 7.29 1plsA20 PHE 69 HZ 0.30 -0.02 -0.11 -0.04 7.32 7.46 1plsA20 LYS 70 H -0.12 0.52 0.16 -0.55 8.42 8.43 1plsA20 LYS 70 HA -0.22 0.20 0.75 -0.75 4.32 4.30 1plsA20 LYS 70 HB2 0.42 -0.09 -0.12 -0.04 1.87 2.05 1plsA20 LYS 70 HB3 0.10 0.06 0.11 -0.04 1.79 2.02 1plsA20 LYS 70 HG2 0.03 0.09 -0.28 -0.04 1.46 1.26 1plsA20 LYS 70 HG3 0.18 -0.05 -0.12 -0.04 1.46 1.42 1plsA20 LYS 70 HD2 0.34 0.03 -0.09 -0.04 1.69 1.92 1plsA20 LYS 70 HD3 0.42 -0.12 -0.09 -0.04 1.68 1.84 1plsA20 LYS 70 HE2 0.11 -0.07 -0.17 -0.04 2.99 2.81 1plsA20 LYS 70 HE3 0.09 0.04 -0.00 -0.04 2.99 3.08 1plsA20 ILE 71 H -0.70 0.44 0.20 -0.55 8.25 7.64 1plsA20 ILE 71 HA -0.20 0.36 0.89 -0.75 4.18 4.48 1plsA20 ILE 71 HB -0.25 0.05 0.12 -0.04 1.89 1.77 1plsA20 ILE 71 HG12 -0.03 0.01 -0.18 -0.04 1.49 1.25 1plsA20 ILE 71 HG13 -0.63 -0.05 -0.10 -0.04 1.21 0.40 1plsA20 ILE 71 HG23 0.01 -0.05 -0.18 -0.04 0.93 0.68 1plsA20 ILE 71 HD13 0.35 0.00 -0.12 -0.04 0.88 1.08 1plsA20 THR 72 H -0.04 0.08 0.12 -0.55 8.28 7.90 1plsA20 THR 72 HA -0.04 0.16 0.51 -0.75 4.39 4.27 1plsA20 THR 72 HB -0.01 0.02 0.08 -0.04 4.32 4.37 1plsA20 THR 72 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 1plsA20 THR 73 H 0.06 0.42 0.02 -0.55 8.28 8.23 1plsA20 THR 73 HA 0.03 -0.04 0.38 -0.75 4.39 4.00 1plsA20 THR 73 HB 0.03 0.05 0.13 -0.04 4.32 4.48 1plsA20 THR 73 HG23 0.12 0.07 0.11 -0.04 1.22 1.48 1plsA20 THR 74 H 0.02 -0.01 -0.03 -0.55 8.28 7.71 1plsA20 THR 74 HA 0.01 0.18 0.35 -0.75 4.39 4.18 1plsA20 THR 74 HB 0.01 0.15 0.08 -0.04 4.32 4.53 1plsA20 THR 74 HG23 0.01 -0.06 0.08 -0.04 1.22 1.22 1plsA20 LYS 75 H 0.01 0.31 0.21 -0.55 8.42 8.39 1plsA20 LYS 75 HA 0.01 0.02 0.35 -0.75 4.32 3.94 1plsA20 LYS 75 HB2 0.01 -0.01 -0.60 -0.04 1.87 1.23 1plsA20 LYS 75 HB3 0.01 -0.08 -0.02 -0.04 1.79 1.65 1plsA20 LYS 75 HG2 0.01 0.11 0.22 -0.04 1.46 1.76 1plsA20 LYS 75 HG3 0.01 -0.07 0.06 -0.04 1.46 1.42 1plsA20 LYS 75 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1plsA20 LYS 75 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1plsA20 LYS 75 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1plsA20 LYS 75 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1plsA20 GLN 76 H 0.00 0.02 -0.01 -0.55 8.47 7.94 1plsA20 GLN 76 HA -0.00 0.06 0.27 -0.75 4.36 3.93 1plsA20 GLN 76 HB2 -0.00 -0.06 0.23 -0.04 2.15 2.27 1plsA20 GLN 76 HB3 0.00 0.29 0.31 -0.04 2.02 2.59 1plsA20 GLN 76 HG2 0.00 -0.14 -0.63 -0.04 2.40 1.59 1plsA20 GLN 76 HG3 -0.01 -0.02 -0.17 -0.04 2.39 2.15 1plsA20 GLN 76 HE21 0.00 0.14 -0.09 -0.04 6.97 6.98 1plsA20 GLN 76 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 1plsA20 GLN 77 H -0.00 0.13 0.02 -0.55 8.47 8.07 1plsA20 GLN 77 HA -0.09 0.23 0.84 -0.75 4.36 4.59 1plsA20 GLN 77 HB2 0.04 -0.08 0.12 -0.04 2.15 2.19 1plsA20 GLN 77 HB3 0.12 -0.01 0.13 -0.04 2.02 2.22 1plsA20 GLN 77 HG2 -0.02 0.05 -0.05 -0.04 2.40 2.34 1plsA20 GLN 77 HG3 0.04 0.01 -0.01 -0.04 2.39 2.39 1plsA20 GLN 77 HE21 -0.21 0.03 0.05 -0.04 6.97 6.79 1plsA20 GLN 77 HE22 -0.30 0.02 -0.03 -0.04 7.69 7.34 1plsA20 ASP 78 H -0.15 0.26 -0.01 -0.55 8.40 7.95 1plsA20 ASP 78 HA -0.22 0.40 0.58 -0.75 4.63 4.64 1plsA20 ASP 78 HB2 -0.53 -0.06 -0.04 -0.04 2.71 2.04 1plsA20 ASP 78 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1plsA20 HIS 79 H -0.41 0.44 0.18 -0.55 8.41 8.08 1plsA20 HIS 79 HA -0.52 0.19 0.85 -0.75 4.63 4.40 1plsA20 HIS 79 HB2 -0.16 -0.10 0.08 -0.04 3.26 3.04 1plsA20 HIS 79 HB3 -0.05 0.00 -0.05 -0.04 3.20 3.06 1plsA20 HIS 79 HD2 -0.06 0.10 -0.16 -0.04 6.97 6.80 1plsA20 HIS 79 HE1 0.14 0.01 -0.07 -0.04 7.75 7.78 1plsA20 PHE 80 H -0.91 0.19 0.06 -0.55 8.34 7.13 1plsA20 PHE 80 HA 0.13 0.46 1.00 -0.75 4.62 5.45 1plsA20 PHE 80 HB2 0.18 -0.05 0.08 -0.04 3.15 3.32 1plsA20 PHE 80 HB3 0.46 0.03 0.02 -0.04 3.06 3.53 1plsA20 PHE 80 HD2 -0.05 0.02 -0.00 -0.04 7.28 7.20 1plsA20 PHE 80 HE2 0.00 0.05 -0.06 -0.04 7.38 7.33 1plsA20 PHE 80 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 1plsA20 PHE 81 H 0.66 0.39 0.26 -0.55 8.34 9.10 1plsA20 PHE 81 HA 0.17 0.12 0.81 -0.75 4.62 4.97 1plsA20 PHE 81 HB2 -0.24 0.20 -0.05 -0.04 3.15 3.02 1plsA20 PHE 81 HB3 0.00 -0.10 -0.41 -0.04 3.06 2.51 1plsA20 PHE 81 HD2 -0.07 0.15 -0.41 -0.04 7.28 6.91 1plsA20 PHE 81 HE2 -0.65 -0.06 -0.31 -0.04 7.38 6.32 1plsA20 PHE 81 HZ -1.55 -0.05 -0.13 -0.04 7.32 5.55 1plsA20 GLN 82 H 0.62 0.41 0.19 -0.55 8.47 9.14 1plsA20 GLN 82 HA -0.07 0.35 1.14 -0.75 4.36 5.02 1plsA20 GLN 82 HB2 -0.01 -0.06 -0.22 -0.04 2.15 1.81 1plsA20 GLN 82 HB3 0.17 -0.03 0.05 -0.04 2.02 2.17 1plsA20 GLN 82 HG2 0.08 0.15 -0.13 -0.04 2.40 2.47 1plsA20 GLN 82 HG3 -0.03 -0.33 -0.37 -0.04 2.39 1.62 1plsA20 GLN 82 HE21 0.17 0.19 0.04 -0.04 6.97 7.32 1plsA20 GLN 82 HE22 0.02 -0.08 0.05 -0.04 7.69 7.64 1plsA20 ALA 83 H -0.08 0.31 0.16 -0.55 8.40 8.25 1plsA20 ALA 83 HA -0.10 0.11 0.65 -0.75 4.34 4.25 1plsA20 ALA 83 HB3 -0.16 -0.01 -0.02 -0.04 1.41 1.18 1plsA20 ALA 84 H -0.25 0.03 0.05 -0.55 8.40 7.68 1plsA20 ALA 84 HA -0.32 0.19 0.57 -0.75 4.34 4.03 1plsA20 ALA 84 HB3 -1.10 -0.00 0.19 -0.04 1.41 0.45 1plsA20 PHE 85 H -0.87 -0.01 0.16 -0.55 8.34 7.07 1plsA20 PHE 85 HA -0.14 0.33 0.83 -0.75 4.62 4.90 1plsA20 PHE 85 HB2 -0.23 -0.23 0.10 -0.04 3.15 2.75 1plsA20 PHE 85 HB3 -0.12 0.12 0.17 -0.04 3.06 3.18 1plsA20 PHE 85 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 1plsA20 PHE 85 HE2 0.03 0.07 0.02 -0.04 7.38 7.46 1plsA20 PHE 85 HZ 0.05 0.07 0.03 -0.04 7.32 7.42 1plsA20 LEU 86 H -1.29 0.25 0.14 -0.55 8.37 6.93 1plsA20 LEU 86 HA -0.84 0.10 0.37 -0.75 4.35 3.23 1plsA20 LEU 86 HB2 -0.44 0.08 0.09 -0.04 1.64 1.33 1plsA20 LEU 86 HB3 -0.31 -0.00 0.09 -0.04 1.64 1.38 1plsA20 LEU 86 HG -0.10 -0.01 -0.19 -0.04 1.64 1.30 1plsA20 LEU 86 HD13 0.02 -0.01 0.09 -0.04 0.93 0.98 1plsA20 LEU 86 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 1plsA20 GLU 87 H -0.14 0.02 -0.40 -0.55 8.60 7.53 1plsA20 GLU 87 HA -0.04 0.17 0.41 -0.75 4.29 4.08 1plsA20 GLU 87 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1plsA20 GLU 87 HB3 0.10 -0.00 0.06 -0.04 1.99 2.11 1plsA20 GLU 87 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1plsA20 GLU 87 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1plsA20 GLU 88 H 0.10 0.04 -0.02 -0.55 8.60 8.17 1plsA20 GLU 88 HA 0.08 0.12 0.36 -0.75 4.29 4.10 1plsA20 GLU 88 HB2 -0.02 -0.09 0.20 -0.04 2.09 2.14 1plsA20 GLU 88 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 1plsA20 GLU 88 HG2 0.15 0.01 0.05 -0.04 2.34 2.51 1plsA20 GLU 88 HG3 0.12 0.06 0.09 -0.04 2.34 2.57 1plsA20 ARG 89 H -0.10 0.29 -0.76 -0.55 8.46 7.35 1plsA20 ARG 89 HA -0.05 0.02 0.42 -0.75 4.34 3.98 1plsA20 ARG 89 HB2 -0.07 0.06 -0.02 -0.04 1.90 1.82 1plsA20 ARG 89 HB3 -0.11 0.10 0.20 -0.04 1.80 1.94 1plsA20 ARG 89 HG2 -0.07 -0.06 -0.17 -0.04 1.67 1.32 1plsA20 ARG 89 HG3 0.06 0.09 -0.11 -0.04 1.67 1.67 1plsA20 ARG 89 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 1plsA20 ARG 89 HD3 0.06 0.01 -0.20 -0.04 3.22 3.05 1plsA20 ASP 90 H -0.03 0.61 0.09 -0.55 8.40 8.52 1plsA20 ASP 90 HA 0.04 0.01 0.37 -0.75 4.63 4.29 1plsA20 ASP 90 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1plsA20 ASP 90 HB3 0.00 0.06 0.03 -0.04 2.70 2.76 1plsA20 ALA 91 H 0.04 0.20 -1.01 -0.55 8.40 7.09 1plsA20 ALA 91 HA -0.01 0.09 0.51 -0.75 4.34 4.18 1plsA20 ALA 91 HB3 -0.01 0.07 0.03 -0.04 1.41 1.46 1plsA20 TRP 92 H 0.21 0.55 -0.05 -0.55 7.97 8.13 1plsA20 TRP 92 HA -0.03 0.04 0.54 -0.75 4.62 4.42 1plsA20 TRP 92 HB2 -0.13 0.20 0.27 -0.04 3.23 3.53 1plsA20 TRP 92 HB3 -0.13 -0.04 -0.05 -0.04 3.23 2.97 1plsA20 TRP 92 HD1 -0.08 0.17 0.05 -0.04 7.22 7.33 1plsA20 TRP 92 HE1 -0.19 -0.04 -0.07 -0.04 10.20 9.85 1plsA20 TRP 92 HE3 0.11 -0.01 -0.06 -0.04 7.59 7.58 1plsA20 TRP 92 HZ2 -0.34 -0.05 -0.12 -0.04 7.44 6.89 1plsA20 TRP 92 HZ3 -0.04 -0.00 -0.21 -0.04 7.13 6.84 1plsA20 TRP 92 HH2 -0.23 0.10 -0.65 -0.04 7.19 6.36 1plsA20 VAL 93 H 0.11 0.50 -0.12 -0.55 8.24 8.18 1plsA20 VAL 93 HA 0.27 0.03 0.42 -0.75 4.13 4.09 1plsA20 VAL 93 HB 0.21 -0.00 -0.05 -0.04 2.12 2.24 1plsA20 VAL 93 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1plsA20 VAL 93 HG23 0.08 0.04 -0.07 -0.04 0.95 0.96 1plsA20 ARG 94 H 0.05 0.36 -0.38 -0.55 8.46 7.94 1plsA20 ARG 94 HA 0.04 0.09 0.51 -0.75 4.34 4.23 1plsA20 ARG 94 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1plsA20 ARG 94 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 1plsA20 ARG 94 HG2 -0.00 0.18 0.24 -0.04 1.67 2.05 1plsA20 ARG 94 HG3 -0.03 0.08 -0.04 -0.04 1.67 1.64 1plsA20 ARG 94 HD2 -0.04 -0.01 -0.14 -0.04 3.22 2.99 1plsA20 ARG 94 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 1plsA20 ASP 95 H -0.01 0.21 -0.47 -0.55 8.40 7.58 1plsA20 ASP 95 HA -0.07 0.11 0.54 -0.75 4.63 4.47 1plsA20 ASP 95 HB2 -0.23 0.36 0.23 -0.04 2.71 3.02 1plsA20 ASP 95 HB3 -0.27 -0.04 0.03 -0.04 2.70 2.38 1plsA20 ILE 96 H 0.07 0.53 -0.04 -0.55 8.25 8.26 1plsA20 ILE 96 HA 0.06 0.11 0.40 -0.75 4.18 4.00 1plsA20 ILE 96 HB 0.30 0.11 0.10 -0.04 1.89 2.36 1plsA20 ILE 96 HG12 0.21 -0.00 -0.02 -0.04 1.49 1.64 1plsA20 ILE 96 HG13 0.24 0.00 0.03 -0.04 1.21 1.44 1plsA20 ILE 96 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.89 1plsA20 ILE 96 HD13 0.65 -0.01 -0.09 -0.04 0.88 1.39 1plsA20 ASN 97 H 0.11 0.34 -0.32 -0.55 8.53 8.12 1plsA20 ASN 97 HA 0.07 0.01 0.36 -0.75 4.76 4.44 1plsA20 ASN 97 HB2 0.10 -0.07 0.09 -0.04 2.88 2.95 1plsA20 ASN 97 HB3 0.07 0.15 0.11 -0.04 2.79 3.07 1plsA20 ASN 97 HD21 0.05 -0.05 0.02 -0.04 7.03 7.00 1plsA20 ASN 97 HD22 0.04 0.05 -0.00 -0.04 7.74 7.78 1plsA20 LYS 98 H 0.03 0.18 -0.68 -0.55 8.42 7.40 1plsA20 LYS 98 HA 0.02 0.04 0.43 -0.75 4.32 4.05 1plsA20 LYS 98 HB2 0.00 0.04 0.18 -0.04 1.87 2.05 1plsA20 LYS 98 HB3 -0.01 0.04 0.26 -0.04 1.79 2.04 1plsA20 LYS 98 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 1plsA20 LYS 98 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 1plsA20 LYS 98 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1plsA20 LYS 98 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 1plsA20 LYS 98 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1plsA20 LYS 98 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1plsA20 ALA 99 H 0.01 0.50 -0.17 -0.55 8.40 8.19 1plsA20 ALA 99 HA 0.00 0.03 0.46 -0.75 4.34 4.08 1plsA20 ALA 99 HB3 -0.00 0.04 0.14 -0.04 1.41 1.54 1plsA20 ILE 100 H 0.03 0.41 -0.26 -0.55 8.25 7.89 1plsA20 ILE 100 HA 0.02 0.14 0.35 -0.75 4.18 3.94 1plsA20 ILE 100 HB 0.04 0.08 0.05 -0.04 1.89 2.01 1plsA20 ILE 100 HG12 0.03 -0.22 -0.08 -0.04 1.49 1.18 1plsA20 ILE 100 HG13 0.03 0.01 -0.07 -0.04 1.21 1.14 1plsA20 ILE 100 HG23 0.03 0.04 -0.32 -0.04 0.93 0.63 1plsA20 ILE 100 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.75 1plsA20 LYS 101 H 0.02 0.41 -0.40 -0.55 8.42 7.91 1plsA20 LYS 101 HA 0.02 0.05 0.51 -0.75 4.32 4.14 1plsA20 LYS 101 HB2 0.02 0.30 0.21 -0.04 1.87 2.36 1plsA20 LYS 101 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1plsA20 LYS 101 HG2 0.02 -0.00 0.09 -0.04 1.46 1.53 1plsA20 LYS 101 HG3 0.03 -0.02 0.03 -0.04 1.46 1.45 1plsA20 LYS 101 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1plsA20 LYS 101 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1plsA20 LYS 101 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1plsA20 LYS 101 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1plsA20 CYS 102 H 0.02 0.27 -0.62 -0.55 8.50 7.61 1plsA20 CYS 102 HA 0.02 0.08 0.73 -0.75 4.58 4.66 1plsA20 CYS 102 HB2 0.01 0.21 0.15 -0.04 2.97 3.30 1plsA20 CYS 102 HB3 0.01 0.04 0.07 -0.04 2.97 3.05 1plsA20 ILE 103 H 0.02 0.42 0.00 -0.55 8.25 8.14 1plsA20 ILE 103 HA 0.01 0.04 0.68 -0.75 4.18 4.16 1plsA20 ILE 103 HB 0.02 0.16 0.31 -0.04 1.89 2.33 1plsA20 ILE 103 HG12 0.01 0.14 0.17 -0.04 1.49 1.76 1plsA20 ILE 103 HG13 0.01 -0.07 0.16 -0.04 1.21 1.26 1plsA20 ILE 103 HG23 0.02 -0.06 0.12 -0.04 0.93 0.97 1plsA20 ILE 103 HD13 0.01 -0.04 0.08 -0.04 0.88 0.89 1plsA20 GLU 104 H 0.02 0.32 -0.20 -0.55 8.60 8.19 1plsA20 GLU 104 HA 0.03 0.05 0.44 -0.75 4.29 4.06 1plsA20 GLU 104 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 1plsA20 GLU 104 HB3 0.03 -0.09 0.12 -0.04 1.99 2.01 1plsA20 GLU 104 HG2 0.03 0.07 0.12 -0.04 2.34 2.51 1plsA20 GLU 104 HG3 0.02 0.34 0.24 -0.04 2.34 2.90 1plsA20 GLY 105 H 0.02 0.17 -0.97 -0.55 8.43 7.10 1plsA20 GLY 105 HA2 0.03 0.21 0.86 -0.51 4.01 4.60 1plsA20 GLY 105 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 1plsA20 LEU 106 H 0.03 0.41 -0.27 -0.55 8.37 7.99 1plsA20 LEU 106 HA 0.00 0.09 0.92 -0.75 4.35 4.60 1plsA20 LEU 106 HB2 0.01 0.17 0.31 -0.04 1.64 2.08 1plsA20 LEU 106 HB3 0.01 -0.04 0.34 -0.04 1.64 1.91 1plsA20 LEU 106 HG -0.00 -0.03 0.06 -0.04 1.64 1.63 1plsA20 LEU 106 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 1plsA20 LEU 106 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 1plsA20 GLU 107 H 0.04 0.11 -0.34 -0.55 8.60 7.86 1plsA20 GLU 107 HA 0.03 0.14 0.58 -0.75 4.29 4.28 1plsA20 GLU 107 HB2 0.07 0.01 -0.11 -0.04 2.09 2.02 1plsA20 GLU 107 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 1plsA20 GLU 107 HG2 0.03 0.20 -0.12 -0.04 2.34 2.41 1plsA20 GLU 107 HG3 0.04 -0.07 -0.70 -0.04 2.34 1.57 1plsA20 HIS 108 H 0.03 0.09 0.05 -0.55 8.41 8.04 1plsA20 HIS 108 HA -0.05 -0.00 0.31 -0.75 4.63 4.14 1plsA20 HIS 108 HB2 -0.07 -0.07 -0.29 -0.04 3.26 2.80 1plsA20 HIS 108 HB3 -0.14 0.23 0.45 -0.04 3.20 3.68 1plsA20 HIS 108 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1plsA20 HIS 108 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.71 1plsA20 HIS 109 H 0.04 0.06 -0.13 -0.55 8.41 7.83 1plsA20 HIS 109 HA -0.03 0.18 0.82 -0.75 4.63 4.84 1plsA20 HIS 109 HB2 0.01 -0.05 -0.17 -0.04 3.26 3.00 1plsA20 HIS 109 HB3 -0.04 0.03 0.13 -0.04 3.20 3.28 1plsA20 HIS 109 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 1plsA20 HIS 109 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 1plsA20 HIS 110 H 0.03 0.20 0.01 -0.55 8.41 8.10 1plsA20 HIS 110 HA -0.30 0.21 1.01 -0.75 4.63 4.79 1plsA20 HIS 110 HB2 -0.15 -0.07 0.03 -0.04 3.26 3.03 1plsA20 HIS 110 HB3 -0.15 -0.00 0.00 -0.04 3.20 3.01 1plsA20 HIS 110 HD2 -0.15 0.13 0.08 -0.04 6.97 6.98 1plsA20 HIS 110 HE1 -0.06 -0.03 0.03 -0.04 7.75 7.64 1plsA20 HIS 111 H -0.78 0.23 0.19 -0.55 8.41 7.50 1plsA20 HIS 111 HA -0.12 0.18 0.73 -0.75 4.63 4.67 1plsA20 HIS 111 HB2 -0.03 -0.12 0.08 -0.04 3.26 3.15 1plsA20 HIS 111 HB3 -0.05 0.08 -0.17 -0.04 3.20 3.02 1plsA20 HIS 111 HD2 -0.10 0.02 -0.12 -0.04 6.97 6.72 1plsA20 HIS 111 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.62 1plsA20 HIS 112 H 0.12 0.18 -0.00 -0.55 8.41 8.15 1plsA20 HIS 112 HA 0.05 0.18 0.81 -0.75 4.63 4.91 1plsA20 HIS 112 HB2 -0.04 -0.02 0.08 -0.04 3.26 3.24 1plsA20 HIS 112 HB3 -0.06 -0.00 0.17 -0.04 3.20 3.26 1plsA20 HIS 112 HD2 -0.02 -0.02 0.06 -0.04 6.97 6.94 1plsA20 HIS 112 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.66 1plsA20 HIS 113 H 0.04 0.23 -0.12 -0.55 8.41 8.02 1plsA20 HIS 113 HA -0.02 0.17 0.39 -0.75 4.63 4.41 1plsA20 HIS 113 HB2 -0.12 -0.09 -0.36 -0.04 3.26 2.65 1plsA20 HIS 113 HB3 -0.18 0.02 0.01 -0.04 3.20 3.01 1plsA20 HIS 113 HD2 -0.03 -0.02 0.08 -0.04 6.97 6.96 1plsA20 HIS 113 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.69