============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 17 1.040 13.335 23.014 36.141 -99.200 -91.000 TRP6 17 1.020 12.651 20.986 37.142 -99.200 -91.000 TYR 21 0.840 23.436 11.279 41.247 -99.200 -91.000 PHE 36 1.000 23.286 13.940 24.750 -99.200 -91.000 TYR 39 0.840 27.851 21.274 35.132 -99.200 -91.000 PHE 40 1.000 18.721 20.147 31.672 -99.200 -91.000 PHE 45 1.000 8.583 21.681 31.769 -99.200 -91.000 PHE 54 1.000 15.028 20.305 27.329 -99.200 -91.000 TYR 55 0.840 16.641 28.874 27.178 -99.200 -91.000 PHE 56 1.000 22.017 21.856 26.883 -99.200 -91.000 TRP 64 1.040 32.498 25.976 31.373 -99.200 -91.000 TRP6 64 1.020 31.102 24.142 31.860 -99.200 -91.000 HIS 68 0.900 16.282 27.685 22.603 -99.200 -91.000 TYR 79 0.840 7.788 16.653 25.656 -99.200 -91.000 TYR 83 0.840 22.863 19.008 22.547 -99.200 -91.000 PHE 89 1.000 12.871 15.260 26.084 -99.200 -91.000 HIS 98 0.900 10.426 14.184 40.937 -99.200 -91.000 HIS 102 0.900 15.239 5.869 28.183 -99.200 -91.000 HIS 109 0.900 30.320 9.842 13.443 -99.200 -91.000 PHE 119 1.000 17.997 16.732 34.037 -99.200 -91.000 PHE 132 1.000 16.898 40.144 49.836 -99.200 -91.000 TRP 133 1.040 12.630 42.023 47.531 -99.200 -91.000 TRP6 133 1.020 14.481 43.286 46.719 -99.200 -91.000 PHE 149 1.000 25.269 37.168 44.526 -99.200 -91.000 HIS 155 0.900 19.924 34.735 32.248 -99.200 -91.000 HIS 157 0.900 30.477 30.665 31.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pboA1 ALA 1 HA 0.01 -0.03 0.19 -0.75 4.34 3.76 1pboA1 ALA 1 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1pboA1 GLN 2 H 0.01 0.24 0.13 -0.55 8.47 8.30 1pboA1 GLN 2 HA 0.01 0.12 0.69 -0.75 4.36 4.42 1pboA1 GLN 2 HB2 0.01 0.02 0.00 -0.04 2.15 2.14 1pboA1 GLN 2 HB3 0.01 0.09 -0.17 -0.04 2.02 1.90 1pboA1 GLN 2 HG2 0.01 0.01 -0.09 -0.04 2.40 2.29 1pboA1 GLN 2 HG3 0.01 -0.05 0.06 -0.04 2.39 2.37 1pboA1 GLN 2 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 1pboA1 GLN 2 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1pboA1 GLU 3 H 0.01 0.22 0.16 -0.55 8.60 8.44 1pboA1 GLU 3 HA 0.01 0.16 0.95 -0.75 4.29 4.66 1pboA1 GLU 3 HB2 0.01 -0.00 0.01 -0.04 2.09 2.06 1pboA1 GLU 3 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 1pboA1 GLU 3 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 1pboA1 GLU 3 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 1pboA1 GLU 4 H 0.01 0.22 0.15 -0.55 8.60 8.43 1pboA1 GLU 4 HA 0.01 0.17 0.83 -0.75 4.29 4.55 1pboA1 GLU 4 HB2 0.01 0.04 -0.07 -0.04 2.09 2.04 1pboA1 GLU 4 HB3 0.01 0.09 -0.19 -0.04 1.99 1.86 1pboA1 GLU 4 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 1pboA1 GLU 4 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.20 1pboA1 GLU 5 H 0.01 0.23 0.14 -0.55 8.60 8.43 1pboA1 GLU 5 HA 0.01 0.13 0.96 -0.75 4.29 4.64 1pboA1 GLU 5 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1pboA1 GLU 5 HB3 0.01 0.11 -0.04 -0.04 1.99 2.03 1pboA1 GLU 5 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1pboA1 GLU 5 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 1pboA1 ALA 6 H 0.01 0.11 0.14 -0.55 8.40 8.11 1pboA1 ALA 6 HA 0.01 0.05 0.54 -0.75 4.34 4.19 1pboA1 ALA 6 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1pboA1 GLU 7 H 0.01 0.10 0.17 -0.55 8.60 8.34 1pboA1 GLU 7 HA 0.01 0.03 0.53 -0.75 4.29 4.10 1pboA1 GLU 7 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1pboA1 GLU 7 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 1pboA1 GLU 7 HG2 0.01 0.07 -0.31 -0.04 2.34 2.07 1pboA1 GLU 7 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 1pboA1 GLN 8 H 0.01 0.10 0.22 -0.55 8.47 8.25 1pboA1 GLN 8 HA 0.02 0.11 0.58 -0.75 4.36 4.31 1pboA1 GLN 8 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 1pboA1 GLN 8 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 1pboA1 GLN 8 HG2 0.02 0.09 -0.00 -0.04 2.40 2.46 1pboA1 GLN 8 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 1pboA1 GLN 8 HE21 0.03 0.13 -0.15 -0.04 6.97 6.95 1pboA1 GLN 8 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1pboA1 ASN 9 H 0.01 0.34 0.20 -0.55 8.53 8.53 1pboA1 ASN 9 HA 0.00 0.11 0.38 -0.75 4.76 4.49 1pboA1 ASN 9 HB2 0.02 -0.12 0.09 -0.04 2.88 2.82 1pboA1 ASN 9 HB3 0.01 0.23 0.21 -0.04 2.79 3.21 1pboA1 ASN 9 HD21 0.02 0.10 -0.16 -0.04 7.03 6.95 1pboA1 ASN 9 HD22 0.02 0.10 -0.25 -0.04 7.74 7.57 1pboA1 LEU 10 H -0.01 0.23 0.12 -0.55 8.37 8.16 1pboA1 LEU 10 HA -0.17 0.12 0.28 -0.75 4.35 3.82 1pboA1 LEU 10 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 1pboA1 LEU 10 HB3 0.03 0.03 -0.09 -0.04 1.64 1.57 1pboA1 LEU 10 HG -0.00 0.01 0.04 -0.04 1.64 1.65 1pboA1 LEU 10 HD13 0.13 0.00 -0.12 -0.04 0.93 0.90 1pboA1 LEU 10 HD23 -0.19 0.02 -0.02 -0.04 0.89 0.66 1pboA1 SER 11 H 0.04 -0.00 -0.45 -0.55 8.46 7.50 1pboA1 SER 11 HA 0.11 0.15 0.51 -0.75 4.49 4.50 1pboA1 SER 11 HB2 0.04 -0.01 0.04 -0.04 3.95 3.99 1pboA1 SER 11 HB3 0.06 0.08 0.04 -0.04 3.93 4.07 1pboA1 GLU 12 H 0.04 0.24 -0.05 -0.55 8.60 8.29 1pboA1 GLU 12 HA 0.06 0.07 0.39 -0.75 4.29 4.06 1pboA1 GLU 12 HB2 0.03 -0.12 0.13 -0.04 2.09 2.09 1pboA1 GLU 12 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 1pboA1 GLU 12 HG2 0.03 -0.08 0.09 -0.04 2.34 2.34 1pboA1 GLU 12 HG3 0.02 0.09 -0.02 -0.04 2.34 2.38 1pboA1 LEU 13 H 0.07 0.22 -0.64 -0.55 8.37 7.48 1pboA1 LEU 13 HA 0.20 0.12 0.58 -0.75 4.35 4.49 1pboA1 LEU 13 HB2 -0.22 0.09 0.06 -0.04 1.64 1.53 1pboA1 LEU 13 HB3 0.18 -0.00 -0.02 -0.04 1.64 1.76 1pboA1 LEU 13 HG -0.07 -0.07 -0.18 -0.04 1.64 1.28 1pboA1 LEU 13 HD13 -0.31 -0.02 -0.14 -0.04 0.93 0.43 1pboA1 LEU 13 HD23 0.09 0.03 -0.23 -0.04 0.89 0.73 1pboA1 SER 14 H 0.26 0.24 -0.07 -0.55 8.46 8.35 1pboA1 SER 14 HA 0.38 0.10 0.48 -0.75 4.49 4.70 1pboA1 SER 14 HB2 0.15 0.08 0.18 -0.04 3.95 4.31 1pboA1 SER 14 HB3 0.13 0.01 0.27 -0.04 3.93 4.30 1pboA1 GLY 15 H 0.24 0.40 0.43 -0.55 8.43 8.96 1pboA1 GLY 15 HA2 0.09 -0.08 0.33 -0.51 4.01 3.84 1pboA1 GLY 15 HA3 0.09 0.24 0.89 -0.51 4.01 4.73 1pboA1 PRO 16 HA 0.12 0.37 0.87 -0.51 4.44 5.29 1pboA1 PRO 16 HB2 0.01 0.01 0.09 -0.04 2.28 2.34 1pboA1 PRO 16 HB3 0.01 -0.00 0.17 -0.04 2.02 2.16 1pboA1 PRO 16 HG2 -0.07 0.16 0.28 -0.04 2.03 2.35 1pboA1 PRO 16 HG3 -0.02 -0.07 0.13 -0.04 2.03 2.04 1pboA1 PRO 16 HD2 -0.00 0.15 0.33 -0.04 3.68 4.11 1pboA1 PRO 16 HD3 0.02 0.04 0.21 -0.04 3.65 3.88 1pboA1 TRP 17 H 0.31 0.63 0.13 -0.55 7.97 8.49 1pboA1 TRP 17 HA 0.14 0.13 0.76 -0.75 4.62 4.89 1pboA1 TRP 17 HB2 0.18 -0.08 -0.21 -0.04 3.23 3.08 1pboA1 TRP 17 HB3 0.31 -0.04 -0.20 -0.04 3.23 3.26 1pboA1 TRP 17 HD1 0.08 0.14 -0.23 -0.04 7.22 7.16 1pboA1 TRP 17 HE1 0.20 0.55 -0.03 -0.04 10.20 10.88 1pboA1 TRP 17 HE3 0.24 -0.02 -0.50 -0.04 7.59 7.27 1pboA1 TRP 17 HZ2 0.08 0.02 -0.11 -0.04 7.44 7.39 1pboA1 TRP 17 HZ3 0.15 0.02 -0.43 -0.04 7.13 6.83 1pboA1 TRP 17 HH2 0.03 0.06 -0.37 -0.04 7.19 6.86 1pboA1 ARG 18 H 0.38 0.65 0.29 -0.55 8.46 9.23 1pboA1 ARG 18 HA 0.31 0.31 0.89 -0.75 4.34 5.10 1pboA1 ARG 18 HB2 0.10 -0.03 0.01 -0.04 1.90 1.95 1pboA1 ARG 18 HB3 0.11 0.04 0.03 -0.04 1.80 1.94 1pboA1 ARG 18 HG2 0.10 -0.08 -0.48 -0.04 1.67 1.17 1pboA1 ARG 18 HG3 0.05 -0.06 -0.11 -0.04 1.67 1.51 1pboA1 ARG 18 HD2 0.13 -0.07 0.06 -0.04 3.22 3.30 1pboA1 ARG 18 HD3 0.19 0.42 0.15 -0.04 3.22 3.94 1pboA1 THR 19 H 0.17 0.18 0.24 -0.55 8.28 8.32 1pboA1 THR 19 HA -0.07 0.12 1.06 -0.75 4.39 4.75 1pboA1 THR 19 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 1pboA1 THR 19 HG23 -0.06 0.08 0.25 -0.04 1.22 1.45 1pboA1 VAL 20 H -0.31 0.62 0.48 -0.55 8.24 8.47 1pboA1 VAL 20 HA -0.23 0.13 0.84 -0.75 4.13 4.12 1pboA1 VAL 20 HB -0.23 -0.02 0.13 -0.04 2.12 1.95 1pboA1 VAL 20 HG13 -0.52 -0.01 -0.07 -0.04 0.97 0.33 1pboA1 VAL 20 HG23 -0.08 -0.01 -0.10 -0.04 0.95 0.73 1pboA1 TYR 21 H -0.26 0.36 0.39 -0.55 8.29 8.23 1pboA1 TYR 21 HA -0.15 0.26 0.98 -0.75 4.56 4.89 1pboA1 TYR 21 HB2 -0.15 -0.10 0.05 -0.04 3.06 2.82 1pboA1 TYR 21 HB3 -0.12 0.02 -0.15 -0.04 2.98 2.69 1pboA1 TYR 21 HD2 -0.07 0.01 0.00 -0.04 7.15 7.05 1pboA1 TYR 21 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.74 1pboA1 ILE 22 H 0.01 0.30 0.17 -0.55 8.25 8.18 1pboA1 ILE 22 HA -0.12 0.26 1.05 -0.75 4.18 4.62 1pboA1 ILE 22 HB -0.06 -0.01 0.11 -0.04 1.89 1.89 1pboA1 ILE 22 HG12 -0.16 -0.01 0.09 -0.04 1.49 1.38 1pboA1 ILE 22 HG13 -0.28 -0.08 -0.40 -0.04 1.21 0.40 1pboA1 ILE 22 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 1pboA1 ILE 22 HD13 -0.06 0.04 0.02 -0.04 0.88 0.83 1pboA1 GLY 23 H -0.06 0.67 0.35 -0.55 8.43 8.85 1pboA1 GLY 23 HA2 -0.05 0.18 0.91 -0.51 4.01 4.54 1pboA1 GLY 23 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.75 1pboA1 SER 24 H -0.04 0.25 0.13 -0.55 8.46 8.26 1pboA1 SER 24 HA -0.05 0.27 1.00 -0.75 4.49 4.95 1pboA1 SER 24 HB2 -0.05 0.07 -0.25 -0.04 3.95 3.69 1pboA1 SER 24 HB3 -0.02 -0.00 -0.10 -0.04 3.93 3.77 1pboA1 THR 25 H -0.04 0.54 0.31 -0.55 8.28 8.55 1pboA1 THR 25 HA -0.02 0.09 0.45 -0.75 4.39 4.15 1pboA1 THR 25 HB -0.01 0.04 0.15 -0.04 4.32 4.46 1pboA1 THR 25 HG23 -0.01 0.06 0.11 -0.04 1.22 1.34 1pboA1 ASN 26 H -0.03 0.06 -0.28 -0.55 8.53 7.73 1pboA1 ASN 26 HA -0.01 0.27 0.88 -0.75 4.76 5.15 1pboA1 ASN 26 HB2 -0.01 0.10 0.00 -0.04 2.88 2.93 1pboA1 ASN 26 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.81 1pboA1 ASN 26 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1pboA1 ASN 26 HD22 0.01 0.05 -0.05 -0.04 7.74 7.70 1pboA1 PRO 27 HA 0.00 0.09 0.45 -0.51 4.44 4.47 1pboA1 PRO 27 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 1pboA1 PRO 27 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1pboA1 PRO 27 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 1pboA1 PRO 27 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1pboA1 PRO 27 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 1pboA1 PRO 27 HD3 -0.01 0.27 -0.00 -0.04 3.65 3.87 1pboA1 GLU 28 H 0.01 0.11 -0.29 -0.55 8.60 7.89 1pboA1 GLU 28 HA 0.02 0.11 0.36 -0.75 4.29 4.02 1pboA1 GLU 28 HB2 0.03 -0.01 -0.05 -0.04 2.09 2.01 1pboA1 GLU 28 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1pboA1 GLU 28 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1pboA1 GLU 28 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1pboA1 LYS 29 H 0.03 0.26 -0.37 -0.55 8.42 7.79 1pboA1 LYS 29 HA 0.11 0.10 0.47 -0.75 4.32 4.25 1pboA1 LYS 29 HB2 0.02 0.12 0.01 -0.04 1.87 1.98 1pboA1 LYS 29 HB3 0.19 -0.02 -0.05 -0.04 1.79 1.87 1pboA1 LYS 29 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.37 1pboA1 LYS 29 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1pboA1 LYS 29 HD2 0.22 0.03 -0.02 -0.04 1.69 1.87 1pboA1 LYS 29 HD3 0.09 0.00 -0.14 -0.04 1.68 1.59 1pboA1 LYS 29 HE2 0.04 -0.03 -0.08 -0.04 2.99 2.88 1pboA1 LYS 29 HE3 0.06 0.03 -0.07 -0.04 2.99 2.98 1pboA1 ILE 30 H 0.04 0.23 -0.34 -0.55 8.25 7.64 1pboA1 ILE 30 HA 0.09 0.13 0.72 -0.75 4.18 4.36 1pboA1 ILE 30 HB 0.03 0.03 0.06 -0.04 1.89 1.97 1pboA1 ILE 30 HG12 0.01 -0.07 -0.05 -0.04 1.49 1.34 1pboA1 ILE 30 HG13 0.02 0.09 -0.19 -0.04 1.21 1.08 1pboA1 ILE 30 HG23 0.05 0.01 -0.37 -0.04 0.93 0.58 1pboA1 ILE 30 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1pboA1 GLN 31 H 0.04 0.16 -0.27 -0.55 8.47 7.85 1pboA1 GLN 31 HA 0.03 0.09 0.63 -0.75 4.36 4.35 1pboA1 GLN 31 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 1pboA1 GLN 31 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1pboA1 GLN 31 HG2 0.02 -0.04 0.05 -0.04 2.40 2.38 1pboA1 GLN 31 HG3 0.02 0.08 -0.02 -0.04 2.39 2.43 1pboA1 GLN 31 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1pboA1 GLN 31 HE22 0.01 0.05 -0.00 -0.04 7.69 7.71 1pboA1 GLU 32 H 0.02 0.07 0.13 -0.55 8.60 8.28 1pboA1 GLU 32 HA 0.01 0.05 0.39 -0.75 4.29 3.98 1pboA1 GLU 32 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1pboA1 GLU 32 HB3 -0.01 0.04 0.11 -0.04 1.99 2.08 1pboA1 GLU 32 HG2 0.01 -0.03 0.13 -0.04 2.34 2.41 1pboA1 GLU 32 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1pboA1 ASN 33 H -0.05 0.15 0.26 -0.55 8.53 8.34 1pboA1 ASN 33 HA -0.08 0.33 0.42 -0.75 4.76 4.68 1pboA1 ASN 33 HB2 -0.03 0.11 -0.54 -0.04 2.88 2.37 1pboA1 ASN 33 HB3 -0.02 -0.06 0.16 -0.04 2.79 2.83 1pboA1 ASN 33 HD21 -0.10 0.81 0.00 -0.04 7.03 7.70 1pboA1 ASN 33 HD22 -0.11 -0.11 -0.11 -0.04 7.74 7.36 1pboA1 GLY 34 H 0.02 0.68 -0.21 -0.55 8.43 8.37 1pboA1 GLY 34 HA2 0.03 0.05 0.53 -0.51 4.01 4.11 1pboA1 GLY 34 HA3 0.06 0.04 0.07 -0.51 4.01 3.66 1pboA1 PRO 35 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1pboA1 PRO 35 HB2 -0.39 -0.00 -0.03 -0.04 2.28 1.82 1pboA1 PRO 35 HB3 -0.13 -0.00 0.07 -0.04 2.02 1.91 1pboA1 PRO 35 HG2 0.23 0.03 -0.03 -0.04 2.03 2.21 1pboA1 PRO 35 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 1pboA1 PRO 35 HD2 0.10 0.08 0.28 -0.04 3.68 4.10 1pboA1 PRO 35 HD3 0.02 0.13 0.22 -0.04 3.65 3.98 1pboA1 PHE 36 H 0.19 0.61 -0.28 -0.55 8.34 8.31 1pboA1 PHE 36 HA 0.05 0.22 0.89 -0.75 4.62 5.03 1pboA1 PHE 36 HB2 0.01 0.01 -0.19 -0.04 3.15 2.94 1pboA1 PHE 36 HB3 -0.01 -0.05 0.00 -0.04 3.06 2.96 1pboA1 PHE 36 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.07 1pboA1 PHE 36 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.18 1pboA1 PHE 36 HZ 0.09 0.09 -0.20 -0.04 7.32 7.26 1pboA1 ARG 37 H 0.10 0.38 -0.29 -0.55 8.46 8.10 1pboA1 ARG 37 HA 0.05 0.08 0.56 -0.75 4.34 4.27 1pboA1 ARG 37 HB2 0.08 0.04 -0.01 -0.04 1.90 1.97 1pboA1 ARG 37 HB3 0.11 -0.03 0.18 -0.04 1.80 2.02 1pboA1 ARG 37 HG2 0.15 -0.05 -0.01 -0.04 1.67 1.72 1pboA1 ARG 37 HG3 0.06 0.10 0.02 -0.04 1.67 1.81 1pboA1 ARG 37 HD2 0.06 0.09 -0.52 -0.04 3.22 2.81 1pboA1 ARG 37 HD3 0.09 -0.12 -0.02 -0.04 3.22 3.13 1pboA1 THR 38 H 0.01 0.40 -0.41 -0.55 8.28 7.73 1pboA1 THR 38 HA 0.27 0.32 0.88 -0.75 4.39 5.11 1pboA1 THR 38 HB -0.45 -0.02 -0.28 -0.04 4.32 3.53 1pboA1 THR 38 HG23 -0.39 -0.04 -0.33 -0.04 1.22 0.42 1pboA1 TYR 39 H 0.61 0.62 0.29 -0.55 8.29 9.26 1pboA1 TYR 39 HA 0.21 0.04 0.68 -0.75 4.56 4.74 1pboA1 TYR 39 HB2 0.21 -0.02 0.25 -0.04 3.06 3.46 1pboA1 TYR 39 HB3 0.13 0.08 0.07 -0.04 2.98 3.22 1pboA1 TYR 39 HD2 0.27 0.08 0.04 -0.04 7.15 7.50 1pboA1 TYR 39 HE2 0.26 -0.00 -0.02 -0.04 6.85 7.05 1pboA1 PHE 40 H 0.45 0.05 0.17 -0.55 8.34 8.46 1pboA1 PHE 40 HA 0.27 0.07 0.57 -0.75 4.62 4.78 1pboA1 PHE 40 HB2 0.32 -0.15 -0.17 -0.04 3.15 3.11 1pboA1 PHE 40 HB3 0.25 0.08 -0.31 -0.04 3.06 3.04 1pboA1 PHE 40 HD2 -0.04 -0.03 -0.33 -0.04 7.28 6.84 1pboA1 PHE 40 HE2 -0.62 -0.01 -0.21 -0.04 7.38 6.49 1pboA1 PHE 40 HZ -0.64 -0.03 -0.19 -0.04 7.32 6.42 1pboA1 ARG 41 H 0.18 0.52 0.47 -0.55 8.46 9.09 1pboA1 ARG 41 HA 0.15 0.19 1.04 -0.75 4.34 4.97 1pboA1 ARG 41 HB2 0.09 -0.05 0.12 -0.04 1.90 2.01 1pboA1 ARG 41 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1pboA1 ARG 41 HG2 0.08 0.08 -0.03 -0.04 1.67 1.75 1pboA1 ARG 41 HG3 0.17 -0.05 -0.14 -0.04 1.67 1.60 1pboA1 ARG 41 HD2 -0.06 0.29 -0.12 -0.04 3.22 3.29 1pboA1 ARG 41 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.07 1pboA1 GLU 42 H 0.11 0.34 0.44 -0.55 8.60 8.94 1pboA1 GLU 42 HA 0.20 0.25 1.04 -0.75 4.29 5.03 1pboA1 GLU 42 HB2 -0.06 -0.03 -0.05 -0.04 2.09 1.91 1pboA1 GLU 42 HB3 0.01 -0.03 -0.16 -0.04 1.99 1.77 1pboA1 GLU 42 HG2 0.06 0.03 -0.34 -0.04 2.34 2.04 1pboA1 GLU 42 HG3 -0.04 0.08 -0.25 -0.04 2.34 2.09 1pboA1 LEU 43 H 0.20 0.57 0.36 -0.55 8.37 8.96 1pboA1 LEU 43 HA -0.32 0.30 1.02 -0.75 4.35 4.59 1pboA1 LEU 43 HB2 -0.33 0.08 0.02 -0.04 1.64 1.36 1pboA1 LEU 43 HB3 -0.87 -0.05 -0.08 -0.04 1.64 0.59 1pboA1 LEU 43 HG -0.37 -0.02 -0.27 -0.04 1.64 0.94 1pboA1 LEU 43 HD13 -1.13 -0.00 -0.18 -0.04 0.93 -0.42 1pboA1 LEU 43 HD23 -0.76 0.02 -0.05 -0.04 0.89 0.06 1pboA1 VAL 44 H -0.38 0.51 0.26 -0.55 8.24 8.07 1pboA1 VAL 44 HA -0.01 0.15 1.01 -0.75 4.13 4.52 1pboA1 VAL 44 HB -0.01 -0.07 0.15 -0.04 2.12 2.14 1pboA1 VAL 44 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 1pboA1 VAL 44 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 1pboA1 PHE 45 H 0.18 0.22 0.13 -0.55 8.34 8.31 1pboA1 PHE 45 HA -0.08 0.20 0.89 -0.75 4.62 4.89 1pboA1 PHE 45 HB2 0.01 0.18 0.04 -0.04 3.15 3.33 1pboA1 PHE 45 HB3 -0.01 -0.09 -0.09 -0.04 3.06 2.84 1pboA1 PHE 45 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.08 1pboA1 PHE 45 HE2 -0.24 0.08 -0.19 -0.04 7.38 6.99 1pboA1 PHE 45 HZ -0.48 0.02 -0.15 -0.04 7.32 6.67 1pboA1 ASP 46 H 0.10 0.79 0.27 -0.55 8.40 9.01 1pboA1 ASP 46 HA 0.08 0.14 0.96 -0.75 4.63 5.06 1pboA1 ASP 46 HB2 0.04 0.12 -0.12 -0.04 2.71 2.70 1pboA1 ASP 46 HB3 0.05 -0.08 0.16 -0.04 2.70 2.79 1pboA1 ASP 47 H 0.08 0.19 0.05 -0.55 8.40 8.18 1pboA1 ASP 47 HA 0.08 0.13 0.40 -0.75 4.63 4.48 1pboA1 ASP 47 HB2 0.04 -0.03 0.10 -0.04 2.71 2.79 1pboA1 ASP 47 HB3 0.04 0.10 -0.04 -0.04 2.70 2.76 1pboA1 GLU 48 H 0.04 0.04 -0.09 -0.55 8.60 8.04 1pboA1 GLU 48 HA 0.02 0.16 0.58 -0.75 4.29 4.30 1pboA1 GLU 48 HB2 0.03 -0.06 0.11 -0.04 2.09 2.13 1pboA1 GLU 48 HB3 0.03 0.03 -0.01 -0.04 1.99 1.99 1pboA1 GLU 48 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 1pboA1 GLU 48 HG3 0.02 0.00 0.04 -0.04 2.34 2.37 1pboA1 LYS 49 H 0.04 0.00 -0.15 -0.55 8.42 7.76 1pboA1 LYS 49 HA 0.02 0.21 0.67 -0.75 4.32 4.47 1pboA1 LYS 49 HB2 0.03 -0.04 -0.00 -0.04 1.87 1.82 1pboA1 LYS 49 HB3 0.03 0.06 0.07 -0.04 1.79 1.90 1pboA1 LYS 49 HG2 0.02 0.02 -0.14 -0.04 1.46 1.33 1pboA1 LYS 49 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.36 1pboA1 LYS 49 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1pboA1 LYS 49 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 1pboA1 LYS 49 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1pboA1 LYS 49 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1pboA1 GLY 50 H 0.05 0.10 -0.50 -0.55 8.43 7.53 1pboA1 GLY 50 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 1pboA1 GLY 50 HA3 0.01 0.05 0.40 -0.51 4.01 3.97 1pboA1 THR 51 H 0.09 0.26 0.09 -0.55 8.28 8.17 1pboA1 THR 51 HA 0.16 0.30 1.16 -0.75 4.39 5.26 1pboA1 THR 51 HB 0.03 0.04 -0.00 -0.04 4.32 4.35 1pboA1 THR 51 HG23 0.04 0.05 -0.17 -0.04 1.22 1.10 1pboA1 VAL 52 H 0.02 0.57 0.31 -0.55 8.24 8.59 1pboA1 VAL 52 HA -0.35 0.28 0.98 -0.75 4.13 4.28 1pboA1 VAL 52 HB -0.34 -0.03 0.01 -0.04 2.12 1.72 1pboA1 VAL 52 HG13 -1.31 0.00 -0.23 -0.04 0.97 -0.61 1pboA1 VAL 52 HG23 -0.29 -0.02 -0.21 -0.04 0.95 0.40 1pboA1 ASP 53 H -0.37 0.50 0.31 -0.55 8.40 8.30 1pboA1 ASP 53 HA -0.23 0.22 1.06 -0.75 4.63 4.93 1pboA1 ASP 53 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.76 1pboA1 ASP 53 HB3 -0.00 0.06 -0.06 -0.04 2.70 2.65 1pboA1 PHE 54 H -0.28 0.70 0.38 -0.55 8.34 8.58 1pboA1 PHE 54 HA -0.40 0.19 0.97 -0.75 4.62 4.63 1pboA1 PHE 54 HB2 -0.32 -0.06 0.07 -0.04 3.15 2.80 1pboA1 PHE 54 HB3 -0.35 0.03 -0.16 -0.04 3.06 2.54 1pboA1 PHE 54 HD2 -0.60 0.13 -0.13 -0.04 7.28 6.65 1pboA1 PHE 54 HE2 -0.19 -0.01 -0.20 -0.04 7.38 6.94 1pboA1 PHE 54 HZ -0.45 -0.03 -0.21 -0.04 7.32 6.59 1pboA1 TYR 55 H -0.09 0.47 0.36 -0.55 8.29 8.48 1pboA1 TYR 55 HA -0.16 0.38 1.10 -0.75 4.56 5.13 1pboA1 TYR 55 HB2 -0.08 -0.09 0.26 -0.04 3.06 3.11 1pboA1 TYR 55 HB3 -0.07 0.09 0.11 -0.04 2.98 3.06 1pboA1 TYR 55 HD2 -0.07 0.08 -0.16 -0.04 7.15 6.96 1pboA1 TYR 55 HE2 -0.13 -0.03 -0.14 -0.04 6.85 6.50 1pboA1 PHE 56 H -0.35 0.59 0.40 -0.55 8.34 8.44 1pboA1 PHE 56 HA 0.11 0.20 0.77 -0.75 4.62 4.95 1pboA1 PHE 56 HB2 0.25 0.05 -0.25 -0.04 3.15 3.16 1pboA1 PHE 56 HB3 -0.14 -0.04 -0.32 -0.04 3.06 2.51 1pboA1 PHE 56 HD2 -0.16 0.00 -0.51 -0.04 7.28 6.56 1pboA1 PHE 56 HE2 -0.36 -0.00 -0.26 -0.04 7.38 6.70 1pboA1 PHE 56 HZ -1.55 -0.01 -0.22 -0.04 7.32 5.50 1pboA1 SER 57 H 0.50 0.50 0.31 -0.55 8.46 9.22 1pboA1 SER 57 HA 0.30 0.48 1.14 -0.75 4.49 5.66 1pboA1 SER 57 HB2 0.20 -0.04 0.09 -0.04 3.95 4.15 1pboA1 SER 57 HB3 0.37 -0.05 -0.02 -0.04 3.93 4.19 1pboA1 VAL 58 H 0.43 0.54 0.33 -0.55 8.24 8.99 1pboA1 VAL 58 HA 0.46 0.24 0.75 -0.75 4.13 4.82 1pboA1 VAL 58 HB 0.19 -0.05 -0.21 -0.04 2.12 2.01 1pboA1 VAL 58 HG13 0.15 0.05 -0.25 -0.04 0.97 0.88 1pboA1 VAL 58 HG23 0.51 0.02 -0.37 -0.04 0.95 1.07 1pboA1 LYS 59 H -0.28 0.24 0.05 -0.55 8.42 7.87 1pboA1 LYS 59 HA -0.61 0.14 0.51 -0.75 4.32 3.60 1pboA1 LYS 59 HB2 -2.07 -0.02 0.02 -0.04 1.87 -0.24 1pboA1 LYS 59 HB3 -0.58 -0.07 0.16 -0.04 1.79 1.26 1pboA1 LYS 59 HG2 -0.49 0.11 -0.38 -0.04 1.46 0.66 1pboA1 LYS 59 HG3 -1.23 -0.07 -0.30 -0.04 1.46 -0.18 1pboA1 LYS 59 HD2 -0.73 -0.03 -0.04 -0.04 1.69 0.85 1pboA1 LYS 59 HD3 -0.34 -0.05 -0.05 -0.04 1.68 1.20 1pboA1 LYS 59 HE2 -0.20 0.10 -0.08 -0.04 2.99 2.77 1pboA1 LYS 59 HE3 -0.32 -0.02 -0.05 -0.04 2.99 2.56 1pboA1 ARG 60 H -0.13 0.46 0.16 -0.55 8.46 8.40 1pboA1 ARG 60 HA -0.08 0.21 0.86 -0.75 4.34 4.57 1pboA1 ARG 60 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.77 1pboA1 ARG 60 HB3 -0.03 -0.05 -0.07 -0.04 1.80 1.61 1pboA1 ARG 60 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.50 1pboA1 ARG 60 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 1pboA1 ARG 60 HD2 -0.02 0.06 -0.07 -0.04 3.22 3.15 1pboA1 ARG 60 HD3 -0.03 0.15 -0.17 -0.04 3.22 3.14 1pboA1 ASP 61 H -0.06 0.17 0.10 -0.55 8.40 8.07 1pboA1 ASP 61 HA -0.04 0.03 0.33 -0.75 4.63 4.19 1pboA1 ASP 61 HB2 -0.04 0.20 0.30 -0.04 2.71 3.12 1pboA1 ASP 61 HB3 -0.03 -0.04 0.21 -0.04 2.70 2.80 1pboA1 GLY 62 H -0.05 0.08 0.20 -0.55 8.43 8.11 1pboA1 GLY 62 HA2 -0.08 0.21 0.66 -0.51 4.01 4.28 1pboA1 GLY 62 HA3 -0.05 -0.04 0.30 -0.51 4.01 3.72 1pboA1 LYS 63 H -0.09 0.34 0.02 -0.55 8.42 8.13 1pboA1 LYS 63 HA -0.12 0.20 1.05 -0.75 4.32 4.70 1pboA1 LYS 63 HB2 0.00 0.08 0.05 -0.04 1.87 1.97 1pboA1 LYS 63 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 1pboA1 LYS 63 HG2 -0.03 -0.17 0.01 -0.04 1.46 1.23 1pboA1 LYS 63 HG3 -0.03 0.08 0.01 -0.04 1.46 1.48 1pboA1 LYS 63 HD2 0.00 0.05 -0.01 -0.04 1.69 1.70 1pboA1 LYS 63 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1pboA1 LYS 63 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1pboA1 LYS 63 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1pboA1 TRP 64 H 0.13 0.10 0.15 -0.55 7.97 7.80 1pboA1 TRP 64 HA -0.03 0.12 0.56 -0.75 4.62 4.52 1pboA1 TRP 64 HB2 -0.51 -0.03 0.07 -0.04 3.23 2.72 1pboA1 TRP 64 HB3 -0.18 0.05 -0.16 -0.04 3.23 2.90 1pboA1 TRP 64 HD1 0.12 -0.02 0.04 -0.04 7.22 7.32 1pboA1 TRP 64 HE1 0.04 0.00 -0.02 -0.04 10.20 10.18 1pboA1 TRP 64 HE3 0.09 0.00 -0.33 -0.04 7.59 7.31 1pboA1 TRP 64 HZ2 -0.06 -0.00 -0.03 -0.04 7.44 7.30 1pboA1 TRP 64 HZ3 0.20 0.14 -0.28 -0.04 7.13 7.15 1pboA1 TRP 64 HH2 -0.12 0.04 -0.04 -0.04 7.19 7.03 1pboA1 LYS 65 H 0.28 0.47 0.35 -0.55 8.42 8.96 1pboA1 LYS 65 HA 0.04 0.14 0.96 -0.75 4.32 4.71 1pboA1 LYS 65 HB2 0.10 -0.00 0.12 -0.04 1.87 2.05 1pboA1 LYS 65 HB3 0.05 0.04 0.01 -0.04 1.79 1.85 1pboA1 LYS 65 HG2 0.01 0.11 -0.07 -0.04 1.46 1.46 1pboA1 LYS 65 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 1pboA1 LYS 65 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1pboA1 LYS 65 HD3 0.01 0.14 -0.17 -0.04 1.68 1.62 1pboA1 LYS 65 HE2 -0.02 0.02 -0.16 -0.04 2.99 2.79 1pboA1 LYS 65 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1pboA1 ASN 66 H 0.04 0.16 0.21 -0.55 8.53 8.40 1pboA1 ASN 66 HA 0.07 0.24 0.87 -0.75 4.76 5.18 1pboA1 ASN 66 HB2 0.05 -0.05 0.14 -0.04 2.88 2.98 1pboA1 ASN 66 HB3 0.06 0.03 0.04 -0.04 2.79 2.87 1pboA1 ASN 66 HD21 0.17 0.28 -0.05 -0.04 7.03 7.39 1pboA1 ASN 66 HD22 0.09 -0.06 -0.00 -0.04 7.74 7.73 1pboA1 VAL 67 H -0.24 0.72 0.43 -0.55 8.24 8.60 1pboA1 VAL 67 HA -0.16 0.12 0.95 -0.75 4.13 4.28 1pboA1 VAL 67 HB -1.19 0.01 -0.08 -0.04 2.12 0.82 1pboA1 VAL 67 HG13 -0.44 -0.02 -0.22 -0.04 0.97 0.25 1pboA1 VAL 67 HG23 -0.01 -0.00 -0.34 -0.04 0.95 0.57 1pboA1 HIS 68 H -0.14 0.22 0.21 -0.55 8.41 8.14 1pboA1 HIS 68 HA -0.60 0.52 1.13 -0.75 4.63 4.93 1pboA1 HIS 68 HB2 -0.23 0.02 0.03 -0.04 3.26 3.04 1pboA1 HIS 68 HB3 -0.14 -0.05 0.13 -0.04 3.20 3.10 1pboA1 HIS 68 HD2 -1.40 0.07 -0.09 -0.04 6.97 5.51 1pboA1 HIS 68 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.54 1pboA1 VAL 69 H -0.59 0.54 0.30 -0.55 8.24 7.94 1pboA1 VAL 69 HA -0.39 0.16 0.85 -0.75 4.13 4.00 1pboA1 VAL 69 HB -0.17 -0.04 -0.04 -0.04 2.12 1.83 1pboA1 VAL 69 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 1pboA1 VAL 69 HG23 -0.23 0.01 -0.21 -0.04 0.95 0.48 1pboA1 LYS 70 H -0.23 0.20 0.19 -0.55 8.42 8.03 1pboA1 LYS 70 HA -0.09 0.21 1.07 -0.75 4.32 4.75 1pboA1 LYS 70 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.79 1pboA1 LYS 70 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 1pboA1 LYS 70 HG2 0.02 0.07 -0.27 -0.04 1.46 1.25 1pboA1 LYS 70 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1pboA1 LYS 70 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1pboA1 LYS 70 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1pboA1 LYS 70 HE2 0.13 -0.02 -0.04 -0.04 2.99 3.02 1pboA1 LYS 70 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.98 1pboA1 ALA 71 H 0.08 0.71 0.43 -0.55 8.40 9.08 1pboA1 ALA 71 HA 0.14 0.29 1.06 -0.75 4.34 5.07 1pboA1 ALA 71 HB3 0.39 -0.04 -0.09 -0.04 1.41 1.63 1pboA1 THR 72 H 0.08 0.51 0.40 -0.55 8.28 8.72 1pboA1 THR 72 HA 0.09 0.25 1.19 -0.75 4.39 5.16 1pboA1 THR 72 HB -0.01 -0.07 0.15 -0.04 4.32 4.35 1pboA1 THR 72 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 1pboA1 LYS 73 H -0.07 0.85 0.42 -0.55 8.42 9.07 1pboA1 LYS 73 HA -0.97 0.11 0.57 -0.75 4.32 3.27 1pboA1 LYS 73 HB2 -0.43 -0.06 0.07 -0.04 1.87 1.41 1pboA1 LYS 73 HB3 -0.20 -0.02 0.14 -0.04 1.79 1.67 1pboA1 LYS 73 HG2 -0.32 0.25 0.08 -0.04 1.46 1.42 1pboA1 LYS 73 HG3 -0.77 0.01 -0.01 -0.04 1.46 0.65 1pboA1 LYS 73 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.51 1pboA1 LYS 73 HD3 -0.12 0.02 0.02 -0.04 1.68 1.56 1pboA1 LYS 73 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.91 1pboA1 LYS 73 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1pboA1 GLN 74 H -0.38 0.56 0.32 -0.55 8.47 8.43 1pboA1 GLN 74 HA -0.12 0.21 0.88 -0.75 4.36 4.58 1pboA1 GLN 74 HB2 -0.14 -0.10 0.06 -0.04 2.15 1.92 1pboA1 GLN 74 HB3 -0.09 -0.15 0.14 -0.04 2.02 1.89 1pboA1 GLN 74 HG2 -0.09 0.07 -0.05 -0.04 2.40 2.28 1pboA1 GLN 74 HG3 -0.15 0.11 -0.25 -0.04 2.39 2.06 1pboA1 GLN 74 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 1pboA1 GLN 74 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 1pboA1 ASP 75 H -0.07 0.17 0.17 -0.55 8.40 8.12 1pboA1 ASP 75 HA -0.06 0.15 0.51 -0.75 4.63 4.48 1pboA1 ASP 75 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.73 1pboA1 ASP 75 HB3 -0.03 0.05 0.09 -0.04 2.70 2.77 1pboA1 ASP 76 H -0.06 0.04 -0.11 -0.55 8.40 7.73 1pboA1 ASP 76 HA -0.03 0.15 0.41 -0.75 4.63 4.41 1pboA1 ASP 76 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1pboA1 ASP 76 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1pboA1 GLY 77 H -0.10 0.35 -0.94 -0.55 8.43 7.20 1pboA1 GLY 77 HA2 -0.11 0.07 0.32 -0.51 4.01 3.77 1pboA1 GLY 77 HA3 -0.03 0.10 0.49 -0.51 4.01 4.05 1pboA1 THR 78 H -0.11 -0.11 -0.34 -0.55 8.28 7.17 1pboA1 THR 78 HA -0.02 0.22 0.83 -0.75 4.39 4.67 1pboA1 THR 78 HB -0.06 0.06 0.06 -0.04 4.32 4.33 1pboA1 THR 78 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1pboA1 TYR 79 H -0.24 0.51 0.34 -0.55 8.29 8.34 1pboA1 TYR 79 HA -0.24 0.33 0.92 -0.75 4.56 4.83 1pboA1 TYR 79 HB2 -1.90 -0.04 -0.01 -0.04 3.06 1.08 1pboA1 TYR 79 HB3 -0.57 0.01 -0.19 -0.04 2.98 2.19 1pboA1 TYR 79 HD2 -0.16 0.00 -0.34 -0.04 7.15 6.61 1pboA1 TYR 79 HE2 0.04 0.01 -0.22 -0.04 6.85 6.64 1pboA1 VAL 80 H -0.06 0.58 0.35 -0.55 8.24 8.56 1pboA1 VAL 80 HA -0.03 0.37 1.20 -0.75 4.13 4.92 1pboA1 VAL 80 HB 0.00 0.00 0.16 -0.04 2.12 2.25 1pboA1 VAL 80 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1pboA1 VAL 80 HG23 -0.02 0.03 0.08 -0.04 0.95 1.00 1pboA1 ALA 81 H 0.08 0.53 0.40 -0.55 8.40 8.87 1pboA1 ALA 81 HA 0.08 0.16 0.65 -0.75 4.34 4.48 1pboA1 ALA 81 HB3 0.19 0.00 -0.19 -0.04 1.41 1.37 1pboA1 ASP 82 H 0.06 0.26 0.17 -0.55 8.40 8.35 1pboA1 ASP 82 HA 0.07 0.25 0.96 -0.75 4.63 5.15 1pboA1 ASP 82 HB2 0.03 -0.03 0.04 -0.04 2.71 2.71 1pboA1 ASP 82 HB3 0.04 0.00 0.24 -0.04 2.70 2.94 1pboA1 TYR 83 H 0.11 0.64 0.11 -0.55 8.29 8.61 1pboA1 TYR 83 HA -0.02 0.02 0.60 -0.75 4.56 4.40 1pboA1 TYR 83 HB2 -0.02 0.10 -0.21 -0.04 3.06 2.89 1pboA1 TYR 83 HB3 -0.01 -0.03 -0.22 -0.04 2.98 2.68 1pboA1 TYR 83 HD2 -0.17 -0.01 -0.12 -0.04 7.15 6.80 1pboA1 TYR 83 HE2 -0.51 0.06 -0.13 -0.04 6.85 6.23 1pboA1 GLU 84 H -0.37 0.14 0.09 -0.55 8.60 7.92 1pboA1 GLU 84 HA -0.26 -0.01 0.32 -0.75 4.29 3.59 1pboA1 GLU 84 HB2 -0.56 0.17 -0.23 -0.04 2.09 1.43 1pboA1 GLU 84 HB3 -0.23 -0.05 0.16 -0.04 1.99 1.83 1pboA1 GLU 84 HG2 -1.42 -0.03 -0.09 -0.04 2.34 0.75 1pboA1 GLU 84 HG3 -0.77 0.06 -0.07 -0.04 2.34 1.53 1pboA1 GLY 85 H -0.07 0.03 -0.21 -0.55 8.43 7.64 1pboA1 GLY 85 HA2 -0.03 -0.05 0.26 -0.51 4.01 3.68 1pboA1 GLY 85 HA3 -0.00 0.32 0.94 -0.51 4.01 4.75 1pboA1 GLN 86 H 0.02 0.47 0.31 -0.55 8.47 8.72 1pboA1 GLN 86 HA 0.05 0.16 0.92 -0.75 4.36 4.73 1pboA1 GLN 86 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1pboA1 GLN 86 HB3 0.02 0.02 0.03 -0.04 2.02 2.06 1pboA1 GLN 86 HG2 0.01 -0.08 -0.08 -0.04 2.40 2.21 1pboA1 GLN 86 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1pboA1 GLN 86 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1pboA1 GLN 86 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1pboA1 ASN 87 H 0.08 0.42 0.41 -0.55 8.53 8.89 1pboA1 ASN 87 HA 0.07 0.38 1.19 -0.75 4.76 5.65 1pboA1 ASN 87 HB2 0.19 -0.02 0.06 -0.04 2.88 3.07 1pboA1 ASN 87 HB3 0.20 -0.04 -0.11 -0.04 2.79 2.80 1pboA1 ASN 87 HD21 0.25 0.61 -0.18 -0.04 7.03 7.67 1pboA1 ASN 87 HD22 0.18 0.08 -0.11 -0.04 7.74 7.84 1pboA1 VAL 88 H 0.04 0.61 0.41 -0.55 8.24 8.75 1pboA1 VAL 88 HA -0.01 0.33 1.09 -0.75 4.13 4.78 1pboA1 VAL 88 HB -0.01 -0.05 0.18 -0.04 2.12 2.21 1pboA1 VAL 88 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1pboA1 VAL 88 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 1pboA1 PHE 89 H -0.20 0.59 0.32 -0.55 8.34 8.50 1pboA1 PHE 89 HA -0.06 0.29 1.19 -0.75 4.62 5.29 1pboA1 PHE 89 HB2 0.00 0.07 -0.04 -0.04 3.15 3.14 1pboA1 PHE 89 HB3 -0.02 -0.07 -0.20 -0.04 3.06 2.73 1pboA1 PHE 89 HD2 0.04 -0.00 -0.43 -0.04 7.28 6.84 1pboA1 PHE 89 HE2 -0.08 -0.00 -0.26 -0.04 7.38 7.00 1pboA1 PHE 89 HZ 0.05 -0.00 -0.20 -0.04 7.32 7.12 1pboA1 LYS 90 H 0.23 0.73 0.40 -0.55 8.42 9.22 1pboA1 LYS 90 HA 0.20 0.16 0.90 -0.75 4.32 4.83 1pboA1 LYS 90 HB2 0.11 0.01 -0.03 -0.04 1.87 1.93 1pboA1 LYS 90 HB3 0.18 -0.00 0.13 -0.04 1.79 2.05 1pboA1 LYS 90 HG2 0.13 -0.03 -0.10 -0.04 1.46 1.42 1pboA1 LYS 90 HG3 0.15 -0.06 -0.55 -0.04 1.46 0.96 1pboA1 LYS 90 HD2 0.13 -0.01 0.04 -0.04 1.69 1.81 1pboA1 LYS 90 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.66 1pboA1 LYS 90 HE2 0.07 -0.06 -0.04 -0.04 2.99 2.92 1pboA1 LYS 90 HE3 0.10 0.01 -0.17 -0.04 2.99 2.89 1pboA1 ILE 91 H 0.24 0.26 0.12 -0.55 8.25 8.32 1pboA1 ILE 91 HA 0.17 0.12 0.83 -0.75 4.18 4.55 1pboA1 ILE 91 HB 0.16 0.03 0.13 -0.04 1.89 2.17 1pboA1 ILE 91 HG12 0.15 0.02 -0.11 -0.04 1.49 1.51 1pboA1 ILE 91 HG13 0.32 -0.04 -0.13 -0.04 1.21 1.31 1pboA1 ILE 91 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.73 1pboA1 ILE 91 HD13 0.11 0.01 -0.10 -0.04 0.88 0.86 1pboA1 VAL 92 H 0.14 0.37 0.26 -0.55 8.24 8.45 1pboA1 VAL 92 HA 0.10 0.14 0.64 -0.75 4.13 4.26 1pboA1 VAL 92 HB 0.08 -0.01 0.06 -0.04 2.12 2.21 1pboA1 VAL 92 HG13 0.11 0.00 -0.08 -0.04 0.97 0.96 1pboA1 VAL 92 HG23 0.10 0.02 -0.15 -0.04 0.95 0.87 1pboA1 SER 93 H 0.11 0.37 0.13 -0.55 8.46 8.52 1pboA1 SER 93 HA 0.10 0.16 0.74 -0.75 4.49 4.74 1pboA1 SER 93 HB2 0.17 0.04 -0.27 -0.04 3.95 3.85 1pboA1 SER 93 HB3 0.33 -0.10 0.01 -0.04 3.93 4.14 1pboA1 LEU 94 H 0.01 0.29 0.15 -0.55 8.37 8.28 1pboA1 LEU 94 HA -0.24 0.37 1.03 -0.75 4.35 4.75 1pboA1 LEU 94 HB2 -0.02 -0.06 -0.17 -0.04 1.64 1.35 1pboA1 LEU 94 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.44 1pboA1 LEU 94 HG -0.07 -0.02 -0.00 -0.04 1.64 1.50 1pboA1 LEU 94 HD13 -0.25 -0.02 -0.09 -0.04 0.93 0.53 1pboA1 LEU 94 HD23 -0.05 0.07 0.06 -0.04 0.89 0.93 1pboA1 SER 95 H -0.10 0.69 0.35 -0.55 8.46 8.84 1pboA1 SER 95 HA 0.03 0.13 0.58 -0.75 4.49 4.48 1pboA1 SER 95 HB2 0.11 -0.04 0.19 -0.04 3.95 4.17 1pboA1 SER 95 HB3 0.17 0.13 -0.14 -0.04 3.93 4.05 1pboA1 ARG 96 H 0.06 0.14 0.15 -0.55 8.46 8.26 1pboA1 ARG 96 HA 0.06 0.13 0.32 -0.75 4.34 4.10 1pboA1 ARG 96 HB2 0.03 -0.03 0.13 -0.04 1.90 1.98 1pboA1 ARG 96 HB3 0.03 -0.02 0.06 -0.04 1.80 1.82 1pboA1 ARG 96 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.59 1pboA1 ARG 96 HG3 0.01 0.08 0.07 -0.04 1.67 1.78 1pboA1 ARG 96 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1pboA1 ARG 96 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1pboA1 THR 97 H 0.11 -0.10 -0.31 -0.55 8.28 7.43 1pboA1 THR 97 HA -0.17 0.35 1.23 -0.75 4.39 5.04 1pboA1 THR 97 HB 0.01 0.03 0.07 -0.04 4.32 4.38 1pboA1 THR 97 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1pboA1 HIS 98 H 0.18 -0.00 0.02 -0.55 8.41 8.07 1pboA1 HIS 98 HA 0.36 0.40 1.15 -0.75 4.63 5.79 1pboA1 HIS 98 HB2 0.16 0.06 0.07 -0.04 3.26 3.50 1pboA1 HIS 98 HB3 0.10 -0.03 -0.19 -0.04 3.20 3.05 1pboA1 HIS 98 HD2 0.12 0.02 -0.29 -0.04 6.97 6.78 1pboA1 HIS 98 HE1 0.07 0.03 -0.22 -0.04 7.75 7.58 1pboA1 LEU 99 H 0.42 0.52 0.29 -0.55 8.37 9.05 1pboA1 LEU 99 HA -0.01 0.31 0.98 -0.75 4.35 4.87 1pboA1 LEU 99 HB2 -0.16 0.06 -0.10 -0.04 1.64 1.39 1pboA1 LEU 99 HB3 0.18 -0.02 -0.00 -0.04 1.64 1.75 1pboA1 LEU 99 HG 0.03 -0.05 -0.19 -0.04 1.64 1.39 1pboA1 LEU 99 HD13 0.05 -0.01 -0.29 -0.04 0.93 0.64 1pboA1 LEU 99 HD23 -0.42 -0.00 -0.15 -0.04 0.89 0.28 1pboA1 VAL 100 H 0.13 0.67 0.39 -0.55 8.24 8.88 1pboA1 VAL 100 HA 0.15 0.43 1.15 -0.75 4.13 5.11 1pboA1 VAL 100 HB 0.17 -0.10 0.18 -0.04 2.12 2.34 1pboA1 VAL 100 HG13 0.09 0.00 -0.02 -0.04 0.97 1.00 1pboA1 VAL 100 HG23 0.25 -0.01 -0.05 -0.04 0.95 1.10 1pboA1 ALA 101 H 0.14 0.60 0.43 -0.55 8.40 9.03 1pboA1 ALA 101 HA 0.16 0.10 1.26 -0.75 4.34 5.10 1pboA1 ALA 101 HB3 0.11 0.00 -0.13 -0.04 1.41 1.35 1pboA1 HIS 102 H 0.21 0.73 0.41 -0.55 8.41 9.22 1pboA1 HIS 102 HA 0.03 0.28 1.08 -0.75 4.63 5.28 1pboA1 HIS 102 HB2 0.05 -0.02 0.05 -0.04 3.26 3.29 1pboA1 HIS 102 HB3 0.08 -0.04 0.20 -0.04 3.20 3.39 1pboA1 HIS 102 HD2 -0.00 0.26 0.12 -0.04 6.97 7.30 1pboA1 HIS 102 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 1pboA1 ASN 103 H -0.04 0.66 0.35 -0.55 8.53 8.94 1pboA1 ASN 103 HA -0.05 0.23 1.11 -0.75 4.76 5.30 1pboA1 ASN 103 HB2 -0.06 -0.02 -0.17 -0.04 2.88 2.59 1pboA1 ASN 103 HB3 -0.13 -0.05 -0.01 -0.04 2.79 2.55 1pboA1 ASN 103 HD21 0.07 0.05 -0.27 -0.04 7.03 6.84 1pboA1 ASN 103 HD22 -0.31 -0.06 -0.26 -0.04 7.74 7.07 1pboA1 ILE 104 H -0.09 0.69 0.39 -0.55 8.25 8.69 1pboA1 ILE 104 HA -0.11 0.20 1.04 -0.75 4.18 4.56 1pboA1 ILE 104 HB -0.06 -0.00 0.27 -0.04 1.89 2.05 1pboA1 ILE 104 HG12 -0.04 0.00 0.04 -0.04 1.49 1.45 1pboA1 ILE 104 HG13 -0.37 -0.04 -0.23 -0.04 1.21 0.53 1pboA1 ILE 104 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1pboA1 ILE 104 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.82 1pboA1 ASN 105 H -0.10 0.66 0.33 -0.55 8.53 8.88 1pboA1 ASN 105 HA 0.02 0.32 1.05 -0.75 4.76 5.41 1pboA1 ASN 105 HB2 -0.19 -0.02 -0.10 -0.04 2.88 2.54 1pboA1 ASN 105 HB3 -0.18 -0.11 0.13 -0.04 2.79 2.59 1pboA1 ASN 105 HD21 0.20 0.29 -0.26 -0.04 7.03 7.22 1pboA1 ASN 105 HD22 0.25 -0.03 -0.25 -0.04 7.74 7.67 1pboA1 VAL 106 H 0.03 0.73 0.29 -0.55 8.24 8.73 1pboA1 VAL 106 HA 0.01 0.27 0.87 -0.75 4.13 4.53 1pboA1 VAL 106 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 1pboA1 VAL 106 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1pboA1 VAL 106 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1pboA1 ASP 107 H 0.01 0.57 0.16 -0.55 8.40 8.60 1pboA1 ASP 107 HA -0.01 0.33 0.92 -0.75 4.63 5.11 1pboA1 ASP 107 HB2 -0.06 -0.06 0.17 -0.04 2.71 2.72 1pboA1 ASP 107 HB3 0.02 0.12 0.09 -0.04 2.70 2.89 1pboA1 LYS 108 H -0.14 0.21 0.09 -0.55 8.42 8.03 1pboA1 LYS 108 HA -0.07 0.12 0.38 -0.75 4.32 4.00 1pboA1 LYS 108 HB2 -0.14 0.05 0.14 -0.04 1.87 1.87 1pboA1 LYS 108 HB3 -0.11 -0.00 0.09 -0.04 1.79 1.72 1pboA1 LYS 108 HG2 -0.57 -0.02 -0.08 -0.04 1.46 0.76 1pboA1 LYS 108 HG3 -0.28 0.04 -0.02 -0.04 1.46 1.17 1pboA1 LYS 108 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.48 1pboA1 LYS 108 HD3 -0.18 0.05 -0.00 -0.04 1.68 1.50 1pboA1 LYS 108 HE2 -0.11 0.04 0.00 -0.04 2.99 2.87 1pboA1 LYS 108 HE3 -0.11 -0.04 -0.04 -0.04 2.99 2.76 1pboA1 HIS 109 H -0.05 -0.06 -0.76 -0.55 8.41 7.00 1pboA1 HIS 109 HA -0.00 0.28 0.92 -0.75 4.63 5.07 1pboA1 HIS 109 HB2 0.00 -0.07 0.01 -0.04 3.26 3.16 1pboA1 HIS 109 HB3 -0.00 0.04 0.16 -0.04 3.20 3.35 1pboA1 HIS 109 HD2 -0.00 0.12 -0.02 -0.04 6.97 7.01 1pboA1 HIS 109 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1pboA1 GLY 110 H 0.03 0.56 -0.09 -0.55 8.43 8.39 1pboA1 GLY 110 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 1pboA1 GLY 110 HA3 0.04 0.13 0.53 -0.51 4.01 4.21 1pboA1 GLN 111 H 0.06 -0.06 -0.48 -0.55 8.47 7.46 1pboA1 GLN 111 HA 0.02 0.12 0.56 -0.75 4.36 4.30 1pboA1 GLN 111 HB2 0.04 -0.13 0.00 -0.04 2.15 2.03 1pboA1 GLN 111 HB3 0.03 0.08 -0.11 -0.04 2.02 1.98 1pboA1 GLN 111 HG2 0.04 0.07 -0.04 -0.04 2.40 2.44 1pboA1 GLN 111 HG3 0.10 -0.04 -0.09 -0.04 2.39 2.32 1pboA1 GLN 111 HE21 0.09 0.01 -0.03 -0.04 6.97 7.00 1pboA1 GLN 111 HE22 0.16 -0.00 -0.03 -0.04 7.69 7.78 1pboA1 LYS 112 H 0.01 0.16 0.22 -0.55 8.42 8.25 1pboA1 LYS 112 HA -0.00 0.38 0.98 -0.75 4.32 4.91 1pboA1 LYS 112 HB2 0.00 0.03 0.05 -0.04 1.87 1.92 1pboA1 LYS 112 HB3 0.00 -0.04 0.16 -0.04 1.79 1.86 1pboA1 LYS 112 HG2 -0.01 0.12 0.02 -0.04 1.46 1.55 1pboA1 LYS 112 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1pboA1 LYS 112 HD2 -0.00 -0.05 -0.43 -0.04 1.69 1.17 1pboA1 LYS 112 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 1pboA1 LYS 112 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1pboA1 LYS 112 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1pboA1 THR 113 H -0.04 0.75 0.43 -0.55 8.28 8.88 1pboA1 THR 113 HA -0.04 0.13 0.86 -0.75 4.39 4.59 1pboA1 THR 113 HB -0.15 0.02 0.09 -0.04 4.32 4.25 1pboA1 THR 113 HG23 -0.12 -0.02 -0.05 -0.04 1.22 0.99 1pboA1 GLU 114 H -0.03 0.11 0.21 -0.55 8.60 8.34 1pboA1 GLU 114 HA -0.03 0.37 1.19 -0.75 4.29 5.05 1pboA1 GLU 114 HB2 0.05 -0.07 0.15 -0.04 2.09 2.18 1pboA1 GLU 114 HB3 0.26 0.09 0.12 -0.04 1.99 2.42 1pboA1 GLU 114 HG2 0.02 0.05 -0.25 -0.04 2.34 2.13 1pboA1 GLU 114 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 1pboA1 LEU 115 H -0.05 0.70 0.37 -0.55 8.37 8.85 1pboA1 LEU 115 HA -0.04 0.24 1.23 -0.75 4.35 5.03 1pboA1 LEU 115 HB2 -0.17 -0.08 0.03 -0.04 1.64 1.38 1pboA1 LEU 115 HB3 -0.10 0.15 0.09 -0.04 1.64 1.74 1pboA1 LEU 115 HG -0.20 -0.08 -0.24 -0.04 1.64 1.07 1pboA1 LEU 115 HD13 -0.61 -0.00 -0.25 -0.04 0.93 0.02 1pboA1 LEU 115 HD23 -0.27 0.02 -0.15 -0.04 0.89 0.45 1pboA1 THR 116 H -0.02 0.63 0.41 -0.55 8.28 8.76 1pboA1 THR 116 HA 0.08 0.30 1.09 -0.75 4.39 5.11 1pboA1 THR 116 HB -0.00 0.03 0.11 -0.04 4.32 4.41 1pboA1 THR 116 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 1pboA1 GLY 117 H 0.04 0.51 0.39 -0.55 8.43 8.82 1pboA1 GLY 117 HA2 -0.20 0.25 1.04 -0.51 4.01 4.60 1pboA1 GLY 117 HA3 -0.13 0.03 0.35 -0.51 4.01 3.75 1pboA1 LEU 118 H -0.44 0.81 0.47 -0.55 8.37 8.66 1pboA1 LEU 118 HA -0.06 0.32 1.20 -0.75 4.35 5.06 1pboA1 LEU 118 HB2 0.02 -0.00 0.07 -0.04 1.64 1.68 1pboA1 LEU 118 HB3 -0.05 -0.12 0.24 -0.04 1.64 1.67 1pboA1 LEU 118 HG -0.02 -0.02 -0.26 -0.04 1.64 1.30 1pboA1 LEU 118 HD13 0.14 0.02 0.02 -0.04 0.93 1.07 1pboA1 LEU 118 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1pboA1 PHE 119 H 0.18 0.64 0.44 -0.55 8.34 9.05 1pboA1 PHE 119 HA 0.07 0.14 1.13 -0.75 4.62 5.20 1pboA1 PHE 119 HB2 0.20 -0.06 -0.03 -0.04 3.15 3.23 1pboA1 PHE 119 HB3 0.32 0.09 -0.07 -0.04 3.06 3.37 1pboA1 PHE 119 HD2 -0.31 0.07 -0.22 -0.04 7.28 6.78 1pboA1 PHE 119 HE2 -0.74 0.02 -0.16 -0.04 7.38 6.46 1pboA1 PHE 119 HZ -0.45 0.02 -0.14 -0.04 7.32 6.72 1pboA1 VAL 120 H 0.31 0.63 0.35 -0.55 8.24 8.98 1pboA1 VAL 120 HA 0.19 0.30 1.12 -0.75 4.13 4.98 1pboA1 VAL 120 HB 0.06 -0.08 -0.06 -0.04 2.12 2.00 1pboA1 VAL 120 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1pboA1 VAL 120 HG23 -0.04 0.06 -0.00 -0.04 0.95 0.93 1pboA1 LYS 121 H -0.49 0.53 0.25 -0.55 8.42 8.15 1pboA1 LYS 121 HA -1.19 0.15 0.77 -0.75 4.32 3.30 1pboA1 LYS 121 HB2 -2.91 -0.02 -0.03 -0.04 1.87 -1.14 1pboA1 LYS 121 HB3 -0.79 -0.07 0.22 -0.04 1.79 1.11 1pboA1 LYS 121 HG2 -0.40 0.13 0.03 -0.04 1.46 1.18 1pboA1 LYS 121 HG3 -0.44 -0.15 -0.41 -0.04 1.46 0.42 1pboA1 LYS 121 HD2 -0.88 0.33 0.03 -0.04 1.69 1.12 1pboA1 LYS 121 HD3 -0.63 0.09 -0.08 -0.04 1.68 1.02 1pboA1 LYS 121 HE2 -0.17 -0.08 -0.11 -0.04 2.99 2.59 1pboA1 LYS 121 HE3 -0.06 -0.06 -0.10 -0.04 2.99 2.72 1pboA1 LEU 122 H -0.33 0.58 0.10 -0.55 8.37 8.18 1pboA1 LEU 122 HA -0.13 0.08 0.83 -0.75 4.35 4.37 1pboA1 LEU 122 HB2 -0.09 0.01 0.16 -0.04 1.64 1.68 1pboA1 LEU 122 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 1pboA1 LEU 122 HG -0.02 0.04 -0.16 -0.04 1.64 1.45 1pboA1 LEU 122 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1pboA1 LEU 122 HD23 -0.05 -0.01 -0.28 -0.04 0.89 0.51 1pboA1 ASN 123 H -0.12 0.17 0.08 -0.55 8.53 8.12 1pboA1 ASN 123 HA -0.09 0.20 0.75 -0.75 4.76 4.87 1pboA1 ASN 123 HB2 -0.07 -0.03 0.09 -0.04 2.88 2.82 1pboA1 ASN 123 HB3 -0.05 -0.09 -0.06 -0.04 2.79 2.55 1pboA1 ASN 123 HD21 -0.09 0.15 0.01 -0.04 7.03 7.06 1pboA1 ASN 123 HD22 -0.06 -0.04 0.02 -0.04 7.74 7.62 1pboA1 VAL 124 H -0.03 0.30 0.12 -0.55 8.24 8.08 1pboA1 VAL 124 HA -0.03 0.14 0.87 -0.75 4.13 4.36 1pboA1 VAL 124 HB -0.00 0.01 0.16 -0.04 2.12 2.24 1pboA1 VAL 124 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.83 1pboA1 VAL 124 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.74 1pboA1 GLU 125 H -0.01 0.16 0.09 -0.55 8.60 8.29 1pboA1 GLU 125 HA 0.01 0.19 0.70 -0.75 4.29 4.44 1pboA1 GLU 125 HB2 0.01 -0.22 0.01 -0.04 2.09 1.85 1pboA1 GLU 125 HB3 0.01 0.07 0.15 -0.04 1.99 2.18 1pboA1 GLU 125 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 1pboA1 GLU 125 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1pboA1 ASP 126 H 0.03 0.22 0.21 -0.55 8.40 8.31 1pboA1 ASP 126 HA 0.07 0.13 0.46 -0.75 4.63 4.53 1pboA1 ASP 126 HB2 0.06 0.03 0.08 -0.04 2.71 2.85 1pboA1 ASP 126 HB3 0.05 0.10 0.14 -0.04 2.70 2.94 1pboA1 GLU 127 H 0.03 0.11 -0.10 -0.55 8.60 8.09 1pboA1 GLU 127 HA 0.05 0.10 0.33 -0.75 4.29 4.01 1pboA1 GLU 127 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1pboA1 GLU 127 HB3 0.02 0.07 -0.05 -0.04 1.99 2.00 1pboA1 GLU 127 HG2 0.03 0.01 0.08 -0.04 2.34 2.41 1pboA1 GLU 127 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1pboA1 ASP 128 H 0.03 0.13 -0.34 -0.55 8.40 7.67 1pboA1 ASP 128 HA 0.03 0.10 0.42 -0.75 4.63 4.42 1pboA1 ASP 128 HB2 0.00 0.11 0.03 -0.04 2.71 2.82 1pboA1 ASP 128 HB3 -0.00 0.04 0.04 -0.04 2.70 2.74 1pboA1 LEU 129 H 0.07 0.34 -0.11 -0.55 8.37 8.13 1pboA1 LEU 129 HA 0.08 0.06 0.56 -0.75 4.35 4.29 1pboA1 LEU 129 HB2 0.15 0.05 0.21 -0.04 1.64 2.01 1pboA1 LEU 129 HB3 0.35 -0.00 -0.01 -0.04 1.64 1.93 1pboA1 LEU 129 HG 0.05 0.02 -0.04 -0.04 1.64 1.63 1pboA1 LEU 129 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 1pboA1 LEU 129 HD23 0.10 -0.00 0.02 -0.04 0.89 0.96 1pboA1 GLU 130 H 0.15 0.77 -0.01 -0.55 8.60 8.96 1pboA1 GLU 130 HA 0.27 0.01 0.45 -0.75 4.29 4.26 1pboA1 GLU 130 HB2 0.09 0.11 0.13 -0.04 2.09 2.38 1pboA1 GLU 130 HB3 0.09 -0.02 0.05 -0.04 1.99 2.07 1pboA1 GLU 130 HG2 0.11 -0.03 0.03 -0.04 2.34 2.40 1pboA1 GLU 130 HG3 0.11 0.22 0.06 -0.04 2.34 2.70 1pboA1 LYS 131 H 0.09 0.34 -0.31 -0.55 8.42 7.99 1pboA1 LYS 131 HA 0.05 0.05 0.55 -0.75 4.32 4.22 1pboA1 LYS 131 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1pboA1 LYS 131 HB3 0.05 0.07 0.18 -0.04 1.79 2.05 1pboA1 LYS 131 HG2 0.03 0.01 -0.11 -0.04 1.46 1.35 1pboA1 LYS 131 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1pboA1 LYS 131 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1pboA1 LYS 131 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1pboA1 LYS 131 HE2 0.02 0.04 -0.03 -0.04 2.99 2.99 1pboA1 LYS 131 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1pboA1 PHE 132 H 0.13 0.43 -0.16 -0.55 8.34 8.19 1pboA1 PHE 132 HA -0.12 0.05 0.51 -0.75 4.62 4.31 1pboA1 PHE 132 HB2 -0.20 -0.00 0.13 -0.04 3.15 3.04 1pboA1 PHE 132 HB3 -0.31 0.08 0.24 -0.04 3.06 3.02 1pboA1 PHE 132 HD2 -0.91 0.02 -0.02 -0.04 7.28 6.32 1pboA1 PHE 132 HE2 -1.08 0.01 -0.04 -0.04 7.38 6.22 1pboA1 PHE 132 HZ -0.37 0.01 -0.03 -0.04 7.32 6.89 1pboA1 TRP 133 H 0.13 0.52 -0.13 -0.55 7.97 7.94 1pboA1 TRP 133 HA -0.38 0.06 0.49 -0.75 4.62 4.03 1pboA1 TRP 133 HB2 0.01 0.07 0.16 -0.04 3.23 3.44 1pboA1 TRP 133 HB3 -0.04 -0.03 0.02 -0.04 3.23 3.14 1pboA1 TRP 133 HD1 0.12 0.02 -0.15 -0.04 7.22 7.16 1pboA1 TRP 133 HE1 0.13 -0.04 -0.03 -0.04 10.20 10.23 1pboA1 TRP 133 HE3 -0.10 -0.02 0.02 -0.04 7.59 7.45 1pboA1 TRP 133 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.48 1pboA1 TRP 133 HZ3 0.06 -0.02 -0.05 -0.04 7.13 7.08 1pboA1 TRP 133 HH2 0.14 0.07 -0.04 -0.04 7.19 7.32 1pboA1 LYS 134 H 0.12 0.48 -0.09 -0.55 8.42 8.37 1pboA1 LYS 134 HA 0.04 -0.00 0.39 -0.75 4.32 4.00 1pboA1 LYS 134 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 1pboA1 LYS 134 HB3 0.03 0.09 0.16 -0.04 1.79 2.03 1pboA1 LYS 134 HG2 0.02 -0.00 0.00 -0.04 1.46 1.43 1pboA1 LYS 134 HG3 0.00 0.01 -0.22 -0.04 1.46 1.21 1pboA1 LYS 134 HD2 0.01 -0.06 0.12 -0.04 1.69 1.71 1pboA1 LYS 134 HD3 0.02 -0.00 0.05 -0.04 1.68 1.71 1pboA1 LYS 134 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1pboA1 LYS 134 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1pboA1 LEU 135 H -0.08 0.40 -0.32 -0.55 8.37 7.82 1pboA1 LEU 135 HA -0.05 0.02 0.46 -0.75 4.35 4.03 1pboA1 LEU 135 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 1pboA1 LEU 135 HB3 -0.16 0.11 0.12 -0.04 1.64 1.68 1pboA1 LEU 135 HG -0.09 0.01 -0.28 -0.04 1.64 1.23 1pboA1 LEU 135 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1pboA1 LEU 135 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1pboA1 THR 136 H -0.32 0.44 -0.22 -0.55 8.28 7.64 1pboA1 THR 136 HA -0.17 0.01 0.46 -0.75 4.39 3.94 1pboA1 THR 136 HB -0.22 0.11 0.19 -0.04 4.32 4.36 1pboA1 THR 136 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.01 1pboA1 GLU 137 H -0.01 0.57 -0.07 -0.55 8.60 8.55 1pboA1 GLU 137 HA 0.02 0.07 0.50 -0.75 4.29 4.13 1pboA1 GLU 137 HB2 0.02 0.09 0.19 -0.04 2.09 2.35 1pboA1 GLU 137 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1pboA1 GLU 137 HG2 0.03 -0.05 0.04 -0.04 2.34 2.31 1pboA1 GLU 137 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 1pboA1 ASP 138 H -0.02 0.61 -0.07 -0.55 8.40 8.37 1pboA1 ASP 138 HA -0.01 -0.03 0.30 -0.75 4.63 4.14 1pboA1 ASP 138 HB2 -0.03 0.17 0.17 -0.04 2.71 2.98 1pboA1 ASP 138 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.59 1pboA1 LYS 139 H -0.03 0.34 -0.47 -0.55 8.42 7.70 1pboA1 LYS 139 HA -0.01 0.08 0.71 -0.75 4.32 4.34 1pboA1 LYS 139 HB2 -0.02 0.03 -0.02 -0.04 1.87 1.82 1pboA1 LYS 139 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.80 1pboA1 LYS 139 HG2 -0.04 0.43 0.12 -0.04 1.46 1.93 1pboA1 LYS 139 HG3 -0.04 -0.09 0.00 -0.04 1.46 1.30 1pboA1 LYS 139 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.55 1pboA1 LYS 139 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 1pboA1 LYS 139 HE2 -0.02 -0.02 -0.40 -0.04 2.99 2.51 1pboA1 LYS 139 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1pboA1 GLY 140 H -0.01 0.77 -0.39 -0.55 8.43 8.27 1pboA1 GLY 140 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 1pboA1 GLY 140 HA3 0.00 -0.05 0.33 -0.51 4.01 3.78 1pboA1 ILE 141 H 0.00 0.68 0.02 -0.55 8.25 8.40 1pboA1 ILE 141 HA 0.02 0.09 0.80 -0.75 4.18 4.33 1pboA1 ILE 141 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1pboA1 ILE 141 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1pboA1 ILE 141 HG13 -0.01 0.06 -0.21 -0.04 1.21 1.01 1pboA1 ILE 141 HG23 0.05 -0.03 -0.18 -0.04 0.93 0.73 1pboA1 ILE 141 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 1pboA1 ASP 142 H 0.04 0.18 0.08 -0.55 8.40 8.15 1pboA1 ASP 142 HA 0.05 0.09 0.67 -0.75 4.63 4.68 1pboA1 ASP 142 HB2 0.02 0.11 0.06 -0.04 2.71 2.86 1pboA1 ASP 142 HB3 0.03 0.02 0.15 -0.04 2.70 2.86 1pboA1 LYS 143 H 0.08 0.19 0.10 -0.55 8.42 8.24 1pboA1 LYS 143 HA 0.36 0.10 0.26 -0.75 4.32 4.28 1pboA1 LYS 143 HB2 -0.00 -0.02 0.00 -0.04 1.87 1.81 1pboA1 LYS 143 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 1pboA1 LYS 143 HG2 0.08 0.05 0.04 -0.04 1.46 1.58 1pboA1 LYS 143 HG3 -0.05 -0.00 0.08 -0.04 1.46 1.44 1pboA1 LYS 143 HD2 -0.31 -0.00 -0.01 -0.04 1.69 1.34 1pboA1 LYS 143 HD3 -0.95 0.00 -0.00 -0.04 1.68 0.68 1pboA1 LYS 143 HE2 -0.24 0.00 0.00 -0.04 2.99 2.72 1pboA1 LYS 143 HE3 -0.57 -0.01 -0.01 -0.04 2.99 2.36 1pboA1 LYS 144 H 0.06 0.03 -0.39 -0.55 8.42 7.56 1pboA1 LYS 144 HA 0.05 0.09 0.49 -0.75 4.32 4.20 1pboA1 LYS 144 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1pboA1 LYS 144 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 1pboA1 LYS 144 HG2 0.03 0.05 -0.21 -0.04 1.46 1.29 1pboA1 LYS 144 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1pboA1 LYS 144 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1pboA1 LYS 144 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1pboA1 LYS 144 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 1pboA1 LYS 144 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 1pboA1 ASN 145 H 0.09 0.68 -0.34 -0.55 8.53 8.41 1pboA1 ASN 145 HA 0.05 0.12 0.55 -0.75 4.76 4.73 1pboA1 ASN 145 HB2 0.06 0.17 0.15 -0.04 2.88 3.23 1pboA1 ASN 145 HB3 0.05 -0.03 0.21 -0.04 2.79 2.98 1pboA1 ASN 145 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1pboA1 ASN 145 HD22 0.03 0.01 0.07 -0.04 7.74 7.81 1pboA1 VAL 146 H 0.12 0.42 -0.48 -0.55 8.24 7.75 1pboA1 VAL 146 HA 0.13 0.11 0.87 -0.75 4.13 4.48 1pboA1 VAL 146 HB 0.34 0.11 0.04 -0.04 2.12 2.57 1pboA1 VAL 146 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.89 1pboA1 VAL 146 HG23 0.24 -0.01 -0.29 -0.04 0.95 0.86 1pboA1 VAL 147 H 0.11 0.16 0.12 -0.55 8.24 8.08 1pboA1 VAL 147 HA -0.04 0.24 1.00 -0.75 4.13 4.57 1pboA1 VAL 147 HB -0.18 -0.03 0.03 -0.04 2.12 1.91 1pboA1 VAL 147 HG13 -0.56 -0.01 -0.22 -0.04 0.97 0.13 1pboA1 VAL 147 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 1pboA1 ASN 148 H -0.08 0.27 0.08 -0.55 8.53 8.25 1pboA1 ASN 148 HA 0.03 0.12 0.77 -0.75 4.76 4.92 1pboA1 ASN 148 HB2 0.05 0.11 0.05 -0.04 2.88 3.05 1pboA1 ASN 148 HB3 -0.01 0.04 0.19 -0.04 2.79 2.97 1pboA1 ASN 148 HD21 0.05 0.03 0.01 -0.04 7.03 7.08 1pboA1 ASN 148 HD22 0.08 0.08 0.01 -0.04 7.74 7.86 1pboA1 PHE 149 H 0.26 0.27 0.09 -0.55 8.34 8.41 1pboA1 PHE 149 HA -0.03 0.17 0.64 -0.75 4.62 4.63 1pboA1 PHE 149 HB2 -0.08 0.01 0.10 -0.04 3.15 3.13 1pboA1 PHE 149 HB3 -0.06 0.05 0.03 -0.04 3.06 3.04 1pboA1 PHE 149 HD2 -0.07 0.05 -0.01 -0.04 7.28 7.21 1pboA1 PHE 149 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 1pboA1 PHE 149 HZ -0.03 0.02 -0.02 -0.04 7.32 7.26 1pboA1 LEU 150 H 0.07 0.07 -0.01 -0.55 8.37 7.95 1pboA1 LEU 150 HA 0.03 0.15 0.37 -0.75 4.35 4.15 1pboA1 LEU 150 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1pboA1 LEU 150 HB3 0.02 -0.05 0.09 -0.04 1.64 1.65 1pboA1 LEU 150 HG 0.01 0.03 -0.19 -0.04 1.64 1.45 1pboA1 LEU 150 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 1pboA1 LEU 150 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1pboA1 GLU 151 H 0.03 0.04 -0.24 -0.55 8.60 7.89 1pboA1 GLU 151 HA 0.10 0.13 0.39 -0.75 4.29 4.15 1pboA1 GLU 151 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 1pboA1 GLU 151 HB3 0.11 0.08 -0.03 -0.04 1.99 2.11 1pboA1 GLU 151 HG2 0.05 -0.10 0.00 -0.04 2.34 2.25 1pboA1 GLU 151 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 1pboA1 ASN 152 H -0.00 0.07 -0.56 -0.55 8.53 7.50 1pboA1 ASN 152 HA 0.01 0.15 0.37 -0.75 4.76 4.53 1pboA1 ASN 152 HB2 -0.06 0.06 0.15 -0.04 2.88 2.99 1pboA1 ASN 152 HB3 -0.07 -0.01 -0.02 -0.04 2.79 2.65 1pboA1 ASN 152 HD21 -0.28 -0.05 -0.01 -0.04 7.03 6.64 1pboA1 ASN 152 HD22 -0.37 -0.06 0.01 -0.04 7.74 7.28 1pboA1 GLU 153 H 0.01 0.39 -0.18 -0.55 8.60 8.27 1pboA1 GLU 153 HA -0.06 0.01 0.34 -0.75 4.29 3.82 1pboA1 GLU 153 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1pboA1 GLU 153 HB3 -0.02 0.01 0.00 -0.04 1.99 1.95 1pboA1 GLU 153 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1pboA1 GLU 153 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 1pboA1 ASP 154 H -0.04 0.31 -0.28 -0.55 8.40 7.84 1pboA1 ASP 154 HA -0.11 0.07 0.57 -0.75 4.63 4.41 1pboA1 ASP 154 HB2 -0.22 0.00 0.02 -0.04 2.71 2.48 1pboA1 ASP 154 HB3 -0.44 -0.08 0.00 -0.04 2.70 2.15 1pboA1 HIS 155 H -0.03 0.31 -0.74 -0.55 8.41 7.41 1pboA1 HIS 155 HA -0.01 0.05 0.60 -0.75 4.63 4.52 1pboA1 HIS 155 HB2 -0.04 0.06 0.19 -0.04 3.26 3.43 1pboA1 HIS 155 HB3 -0.03 -0.06 0.11 -0.04 3.20 3.18 1pboA1 HIS 155 HD2 -0.08 -0.03 -0.01 -0.04 6.97 6.81 1pboA1 HIS 155 HE1 -0.06 -0.10 -0.07 -0.04 7.75 7.47 1pboA1 PRO 156 HA -0.10 0.12 0.54 -0.51 4.44 4.48 1pboA1 PRO 156 HB2 -0.42 -0.08 -0.10 -0.04 2.28 1.63 1pboA1 PRO 156 HB3 -0.20 0.08 0.06 -0.04 2.02 1.91 1pboA1 PRO 156 HG2 0.18 -0.04 -0.10 -0.04 2.03 2.02 1pboA1 PRO 156 HG3 -0.00 0.02 -0.07 -0.04 2.03 1.94 1pboA1 PRO 156 HD2 0.02 0.07 -0.12 -0.04 3.68 3.61 1pboA1 PRO 156 HD3 -0.05 0.29 -0.33 -0.04 3.65 3.52 1pboA1 HIS 157 H -0.38 0.04 0.05 -0.55 8.41 7.58 1pboA1 HIS 157 HA -0.02 0.01 0.19 -0.75 4.63 4.05 1pboA1 HIS 157 HB2 0.02 0.29 0.29 -0.04 3.26 3.82 1pboA1 HIS 157 HB3 0.03 -0.03 0.09 -0.04 3.20 3.25 1pboA1 HIS 157 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 1pboA1 HIS 157 HE1 -0.32 0.01 -0.16 -0.04 7.75 7.23