============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 11 1.000 3.418 21.431 9.109 -99.200 -91.000 PHE 19 1.000 5.693 16.545 9.649 -99.200 -91.000 TRP 23 1.040 6.170 1.643 9.125 -99.200 -91.000 TRP6 23 1.020 6.932 2.619 11.146 -99.200 -91.000 TYR 46 0.840 -0.734 27.815 4.151 -99.200 -91.000 PHE 54 1.000 -7.339 7.984 17.553 -99.200 -91.000 TRP 60 1.040 -0.315 1.630 21.022 -99.200 -91.000 TRP6 60 1.020 -0.024 3.263 22.689 -99.200 -91.000 TRP 68 1.040 12.323 10.936 5.245 -99.200 -91.000 TRP6 68 1.020 14.088 9.630 6.134 -99.200 -91.000 PHE 77 1.000 19.432 18.262 10.991 -99.200 -91.000 PHE 79 1.000 18.766 15.073 14.585 -99.200 -91.000 TYR 82 0.840 20.094 21.614 15.024 -99.200 -91.000 PHE 87 1.000 4.852 17.786 20.551 -99.200 -91.000 PHE 90 1.000 -2.699 24.284 17.714 -99.200 -91.000 TYR 93 0.840 -13.196 21.556 25.646 -99.200 -91.000 PHE 96 1.000 -9.355 14.749 22.687 -99.200 -91.000 PHE 103 1.000 -4.331 12.411 21.132 -99.200 -91.000 TYR 105 0.840 2.298 13.522 22.591 -99.200 -91.000 TRP 113 1.040 10.524 3.239 18.050 -99.200 -91.000 TRP6 113 1.020 9.174 4.258 16.403 -99.200 -91.000 PHE 120 1.000 1.986 6.212 27.275 -99.200 -91.000 TYR 137 0.840 -9.377 24.241 17.148 -99.200 -91.000 HIS 141 0.900 4.576 24.742 23.627 -99.200 -91.000 PHE 144 1.000 8.330 15.168 24.605 -99.200 -91.000 PHE 150 1.000 19.701 8.892 18.984 -99.200 -91.000 PHE 160 1.000 5.748 14.865 15.738 -99.200 -91.000 PHE 162 1.000 -0.316 12.085 16.181 -99.200 -91.000 TYR 169 0.840 -11.278 13.450 17.641 -99.200 -91.000 TYR 174 0.840 -6.713 21.084 12.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmjX1 GLU 1 HA 0.00 -0.08 0.18 -0.75 4.29 3.64 1pmjX1 GLU 1 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1pmjX1 GLU 1 HB3 0.02 -0.03 -0.06 -0.04 1.99 1.88 1pmjX1 GLU 1 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 1pmjX1 GLU 1 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1pmjX1 SER 2 H -0.00 0.16 0.04 -0.55 8.46 8.11 1pmjX1 SER 2 HA -0.01 0.14 0.82 -0.75 4.49 4.69 1pmjX1 SER 2 HB2 -0.02 0.02 0.03 -0.04 3.95 3.95 1pmjX1 SER 2 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 1pmjX1 SER 3 H 0.01 0.23 0.08 -0.55 8.46 8.23 1pmjX1 SER 3 HA 0.00 0.18 0.78 -0.75 4.49 4.69 1pmjX1 SER 3 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.91 1pmjX1 SER 3 HB3 0.03 -0.02 0.07 -0.04 3.93 3.98 1pmjX1 VAL 4 H -0.03 0.13 0.05 -0.55 8.24 7.84 1pmjX1 VAL 4 HA -0.10 0.28 0.41 -0.75 4.13 3.97 1pmjX1 VAL 4 HB -0.57 0.13 0.06 -0.04 2.12 1.70 1pmjX1 VAL 4 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 1pmjX1 VAL 4 HG23 -0.15 -0.03 0.09 -0.04 0.95 0.83 1pmjX1 ASN 5 H 0.10 0.00 -0.18 -0.55 8.53 7.91 1pmjX1 ASN 5 HA 0.05 0.05 0.36 -0.75 4.76 4.46 1pmjX1 ASN 5 HB2 0.12 -0.02 -0.01 -0.04 2.88 2.93 1pmjX1 ASN 5 HB3 0.08 0.11 -0.01 -0.04 2.79 2.93 1pmjX1 ASN 5 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.00 1pmjX1 ASN 5 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 1pmjX1 PRO 6 HA 0.25 0.22 0.55 -0.51 4.44 4.95 1pmjX1 PRO 6 HB2 0.08 -0.05 -0.00 -0.04 2.28 2.26 1pmjX1 PRO 6 HB3 0.10 0.01 0.04 -0.04 2.02 2.13 1pmjX1 PRO 6 HG2 0.05 -0.00 0.09 -0.04 2.03 2.13 1pmjX1 PRO 6 HG3 0.06 0.04 0.15 -0.04 2.03 2.24 1pmjX1 PRO 6 HD2 0.06 0.03 0.21 -0.04 3.68 3.94 1pmjX1 PRO 6 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 1pmjX1 VAL 7 H 0.18 0.62 0.33 -0.55 8.24 8.81 1pmjX1 VAL 7 HA 0.05 0.12 0.85 -0.75 4.13 4.39 1pmjX1 VAL 7 HB -0.09 -0.07 0.25 -0.04 2.12 2.17 1pmjX1 VAL 7 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.70 1pmjX1 VAL 7 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.91 1pmjX1 VAL 8 H 0.02 0.23 0.04 -0.55 8.24 7.98 1pmjX1 VAL 8 HA 0.02 0.26 0.92 -0.75 4.13 4.57 1pmjX1 VAL 8 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1pmjX1 VAL 8 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.70 1pmjX1 VAL 8 HG23 0.05 0.03 -0.28 -0.04 0.95 0.70 1pmjX1 LEU 9 H -0.01 0.97 0.23 -0.55 8.37 9.01 1pmjX1 LEU 9 HA -0.21 0.00 0.76 -0.75 4.35 4.15 1pmjX1 LEU 9 HB2 0.01 0.02 0.23 -0.04 1.64 1.86 1pmjX1 LEU 9 HB3 -0.13 -0.01 0.09 -0.04 1.64 1.55 1pmjX1 LEU 9 HG 0.00 0.08 -0.11 -0.04 1.64 1.56 1pmjX1 LEU 9 HD13 0.09 0.02 -0.07 -0.04 0.93 0.93 1pmjX1 LEU 9 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.65 1pmjX1 ASP 10 H -0.22 0.26 0.05 -0.55 8.40 7.95 1pmjX1 ASP 10 HA -0.09 0.01 0.91 -0.75 4.63 4.71 1pmjX1 ASP 10 HB2 0.02 0.08 0.17 -0.04 2.71 2.94 1pmjX1 ASP 10 HB3 -0.02 0.05 -0.09 -0.04 2.70 2.60 1pmjX1 PHE 11 H -0.57 0.08 -0.00 -0.55 8.34 7.29 1pmjX1 PHE 11 HA -0.03 0.06 0.28 -0.75 4.62 4.18 1pmjX1 PHE 11 HB2 0.02 0.25 -0.35 -0.04 3.15 3.03 1pmjX1 PHE 11 HB3 -0.04 0.03 -0.03 -0.04 3.06 2.97 1pmjX1 PHE 11 HD2 -0.05 0.14 -0.13 -0.04 7.28 7.20 1pmjX1 PHE 11 HE2 -0.17 0.10 -0.18 -0.04 7.38 7.08 1pmjX1 PHE 11 HZ -1.01 0.03 -0.10 -0.04 7.32 6.20 1pmjX1 GLU 12 H 0.01 0.04 -0.37 -0.55 8.60 7.73 1pmjX1 GLU 12 HA 0.31 0.10 0.26 -0.75 4.29 4.20 1pmjX1 GLU 12 HB2 0.04 -0.02 0.04 -0.04 2.09 2.12 1pmjX1 GLU 12 HB3 0.09 0.04 0.11 -0.04 1.99 2.19 1pmjX1 GLU 12 HG2 0.06 0.08 -0.03 -0.04 2.34 2.42 1pmjX1 GLU 12 HG3 0.04 0.08 0.05 -0.04 2.34 2.47 1pmjX1 ASP 13 H -0.02 -0.02 -0.31 -0.55 8.40 7.50 1pmjX1 ASP 13 HA -0.01 0.24 0.78 -0.75 4.63 4.89 1pmjX1 ASP 13 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 1pmjX1 ASP 13 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1pmjX1 GLY 14 H -0.36 0.43 -0.31 -0.55 8.43 7.64 1pmjX1 GLY 14 HA2 -1.64 0.06 0.25 -0.51 4.01 2.17 1pmjX1 GLY 14 HA3 -0.72 0.09 0.37 -0.51 4.01 3.24 1pmjX1 THR 15 H -0.11 -0.03 -0.28 -0.55 8.28 7.31 1pmjX1 THR 15 HA -0.05 0.30 0.92 -0.75 4.39 4.80 1pmjX1 THR 15 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1pmjX1 THR 15 HG23 -0.03 0.07 -0.17 -0.04 1.22 1.04 1pmjX1 VAL 16 H 0.06 0.21 0.11 -0.55 8.24 8.07 1pmjX1 VAL 16 HA 0.19 0.19 0.54 -0.75 4.13 4.30 1pmjX1 VAL 16 HB 0.14 0.09 0.10 -0.04 2.12 2.40 1pmjX1 VAL 16 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 1pmjX1 VAL 16 HG23 0.10 -0.02 -0.04 -0.04 0.95 0.95 1pmjX1 MET 17 H 0.14 0.03 -0.37 -0.55 8.47 7.72 1pmjX1 MET 17 HA 0.10 0.04 0.27 -0.75 4.52 4.18 1pmjX1 MET 17 HB2 0.16 0.12 -0.23 -0.04 2.15 2.15 1pmjX1 MET 17 HB3 0.06 0.04 0.14 -0.04 2.03 2.23 1pmjX1 MET 17 HG2 -0.01 0.05 -0.00 -0.04 2.63 2.63 1pmjX1 MET 17 HG3 0.03 0.09 -0.15 -0.04 2.56 2.49 1pmjX1 MET 17 HE3 -0.08 0.01 0.05 -0.04 2.10 2.04 1pmjX1 SER 18 H 0.15 0.01 -0.23 -0.55 8.46 7.84 1pmjX1 SER 18 HA 0.12 0.02 0.21 -0.75 4.49 4.09 1pmjX1 SER 18 HB2 0.07 0.22 -0.15 -0.04 3.95 4.05 1pmjX1 SER 18 HB3 0.16 -0.09 0.22 -0.04 3.93 4.18 1pmjX1 PHE 19 H 0.43 0.37 -0.44 -0.55 8.34 8.14 1pmjX1 PHE 19 HA 0.07 0.37 0.76 -0.75 4.62 5.07 1pmjX1 PHE 19 HB2 0.11 0.06 0.10 -0.04 3.15 3.37 1pmjX1 PHE 19 HB3 0.03 -0.05 -0.09 -0.04 3.06 2.91 1pmjX1 PHE 19 HD2 0.15 0.11 -0.09 -0.04 7.28 7.41 1pmjX1 PHE 19 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.24 1pmjX1 PHE 19 HZ 0.16 -0.03 -0.09 -0.04 7.32 7.32 1pmjX1 GLY 20 H 0.10 0.67 0.36 -0.55 8.43 9.01 1pmjX1 GLY 20 HA2 0.06 0.01 0.38 -0.51 4.01 3.95 1pmjX1 GLY 20 HA3 0.07 0.03 0.38 -0.51 4.01 3.97 1pmjX1 GLU 21 H 0.02 0.09 0.15 -0.55 8.60 8.31 1pmjX1 GLU 21 HA -0.10 0.15 0.59 -0.75 4.29 4.18 1pmjX1 GLU 21 HB2 -0.12 0.01 0.21 -0.04 2.09 2.14 1pmjX1 GLU 21 HB3 -0.04 -0.02 0.19 -0.04 1.99 2.08 1pmjX1 GLU 21 HG2 0.04 0.00 0.05 -0.04 2.34 2.39 1pmjX1 GLU 21 HG3 0.04 -0.01 -0.33 -0.04 2.34 2.01 1pmjX1 ALA 22 H -0.32 0.44 0.22 -0.55 8.40 8.19 1pmjX1 ALA 22 HA -0.05 0.10 0.57 -0.75 4.34 4.21 1pmjX1 ALA 22 HB3 -0.46 -0.00 -0.21 -0.04 1.41 0.69 1pmjX1 TRP 23 H -0.48 0.15 0.01 -0.55 7.97 7.11 1pmjX1 TRP 23 HA 0.11 0.14 0.22 -0.75 4.62 4.33 1pmjX1 TRP 23 HB2 0.06 -0.04 0.11 -0.04 3.23 3.33 1pmjX1 TRP 23 HB3 0.09 0.15 0.08 -0.04 3.23 3.51 1pmjX1 TRP 23 HD1 0.03 0.28 -0.28 -0.04 7.22 7.22 1pmjX1 TRP 23 HE1 0.01 0.06 -0.11 -0.04 10.20 10.12 1pmjX1 TRP 23 HE3 0.11 0.16 -0.31 -0.04 7.59 7.51 1pmjX1 TRP 23 HZ2 -0.05 0.04 -0.08 -0.04 7.44 7.31 1pmjX1 TRP 23 HZ3 0.30 0.00 -0.14 -0.04 7.13 7.25 1pmjX1 TRP 23 HH2 -0.20 0.01 -0.11 -0.04 7.19 6.85 1pmjX1 GLY 24 H 0.31 0.17 0.08 -0.55 8.43 8.45 1pmjX1 GLY 24 HA2 0.12 -0.02 0.42 -0.51 4.01 4.02 1pmjX1 GLY 24 HA3 0.17 0.08 0.36 -0.51 4.01 4.11 1pmjX1 ASP 25 H 0.06 0.10 0.26 -0.55 8.40 8.27 1pmjX1 ASP 25 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 1pmjX1 ASP 25 HB2 0.08 -0.05 -0.12 -0.04 2.71 2.58 1pmjX1 ASP 25 HB3 0.12 0.17 0.11 -0.04 2.70 3.06 1pmjX1 SER 26 H -0.12 0.42 -0.14 -0.55 8.46 8.07 1pmjX1 SER 26 HA -0.04 0.18 0.48 -0.75 4.49 4.35 1pmjX1 SER 26 HB2 -1.18 -0.02 0.13 -0.04 3.95 2.84 1pmjX1 SER 26 HB3 -1.80 0.03 -0.00 -0.04 3.93 2.12 1pmjX1 LEU 27 H -0.08 0.02 -0.13 -0.55 8.37 7.63 1pmjX1 LEU 27 HA -0.08 0.01 0.31 -0.75 4.35 3.83 1pmjX1 LEU 27 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.61 1pmjX1 LEU 27 HB3 -0.06 0.28 -0.03 -0.04 1.64 1.79 1pmjX1 LEU 27 HG -0.08 -0.15 0.08 -0.04 1.64 1.44 1pmjX1 LEU 27 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1pmjX1 LEU 27 HD23 -0.05 0.03 -0.22 -0.04 0.89 0.60 1pmjX1 LYS 28 H -0.02 0.03 -0.10 -0.55 8.42 7.78 1pmjX1 LYS 28 HA 0.01 0.00 0.32 -0.75 4.32 3.90 1pmjX1 LYS 28 HB2 0.04 0.16 -0.02 -0.04 1.87 2.00 1pmjX1 LYS 28 HB3 0.05 0.00 0.15 -0.04 1.79 1.95 1pmjX1 LYS 28 HG2 0.05 -0.04 0.06 -0.04 1.46 1.49 1pmjX1 LYS 28 HG3 0.04 -0.02 -0.17 -0.04 1.46 1.28 1pmjX1 LYS 28 HD2 0.11 0.03 -0.01 -0.04 1.69 1.77 1pmjX1 LYS 28 HD3 0.09 -0.04 0.04 -0.04 1.68 1.73 1pmjX1 LYS 28 HE2 0.18 -0.01 0.02 -0.04 2.99 3.13 1pmjX1 LYS 28 HE3 0.14 -0.06 0.01 -0.04 2.99 3.04 1pmjX1 CYS 29 H 0.04 0.31 0.18 -0.55 8.50 8.48 1pmjX1 CYS 29 HA -0.00 0.09 0.49 -0.75 4.58 4.41 1pmjX1 CYS 29 HB2 0.14 -0.06 0.01 -0.04 2.97 3.02 1pmjX1 CYS 29 HB3 0.17 -0.02 0.01 -0.04 2.97 3.09 1pmjX1 ILE 30 H -0.05 0.58 -0.23 -0.55 8.25 8.00 1pmjX1 ILE 30 HA -0.21 0.11 0.63 -0.75 4.18 3.95 1pmjX1 ILE 30 HB -0.09 -0.04 0.02 -0.04 1.89 1.73 1pmjX1 ILE 30 HG12 -0.31 0.00 -0.13 -0.04 1.49 1.01 1pmjX1 ILE 30 HG13 -0.09 -0.01 -0.06 -0.04 1.21 1.01 1pmjX1 ILE 30 HG23 -0.17 -0.04 -0.26 -0.04 0.93 0.42 1pmjX1 ILE 30 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.62 1pmjX1 LYS 31 H -0.17 0.77 0.32 -0.55 8.42 8.79 1pmjX1 LYS 31 HA -0.08 0.12 0.50 -0.75 4.32 4.11 1pmjX1 LYS 31 HB2 -0.13 -0.00 -0.02 -0.04 1.87 1.68 1pmjX1 LYS 31 HB3 -0.09 -0.07 0.05 -0.04 1.79 1.64 1pmjX1 LYS 31 HG2 -0.15 0.13 -0.05 -0.04 1.46 1.35 1pmjX1 LYS 31 HG3 -0.11 -0.06 -0.09 -0.04 1.46 1.16 1pmjX1 LYS 31 HD2 -0.06 -0.09 -0.05 -0.04 1.69 1.44 1pmjX1 LYS 31 HD3 -0.07 0.12 -0.40 -0.04 1.68 1.29 1pmjX1 LYS 31 HE2 -0.07 0.09 0.06 -0.04 2.99 3.02 1pmjX1 LYS 31 HE3 -0.06 -0.09 -0.02 -0.04 2.99 2.78 1pmjX1 LYS 32 H -0.14 0.28 0.04 -0.55 8.42 8.05 1pmjX1 LYS 32 HA -0.08 0.09 0.53 -0.75 4.32 4.11 1pmjX1 LYS 32 HB2 -0.09 0.13 -0.24 -0.04 1.87 1.63 1pmjX1 LYS 32 HB3 -0.12 -0.10 -0.07 -0.04 1.79 1.46 1pmjX1 LYS 32 HG2 -0.08 0.02 -0.31 -0.04 1.46 1.05 1pmjX1 LYS 32 HG3 -0.06 0.02 0.07 -0.04 1.46 1.44 1pmjX1 LYS 32 HD2 -0.06 0.02 -0.05 -0.04 1.69 1.56 1pmjX1 LYS 32 HD3 -0.08 -0.05 -0.12 -0.04 1.68 1.39 1pmjX1 LYS 32 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 1pmjX1 LYS 32 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1pmjX1 VAL 33 H -0.07 0.22 0.14 -0.55 8.24 7.98 1pmjX1 VAL 33 HA -0.15 0.29 0.90 -0.75 4.13 4.42 1pmjX1 VAL 33 HB -0.04 -0.03 0.12 -0.04 2.12 2.13 1pmjX1 VAL 33 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.69 1pmjX1 VAL 33 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.63 1pmjX1 SER 34 H -0.16 0.61 0.30 -0.55 8.46 8.66 1pmjX1 SER 34 HA -0.07 0.09 0.67 -0.75 4.49 4.42 1pmjX1 SER 34 HB2 -0.05 0.05 0.09 -0.04 3.95 4.00 1pmjX1 SER 34 HB3 -0.07 0.05 -0.19 -0.04 3.93 3.68 1pmjX1 VAL 35 H -0.06 0.16 0.15 -0.55 8.24 7.94 1pmjX1 VAL 35 HA -0.14 0.22 0.86 -0.75 4.13 4.31 1pmjX1 VAL 35 HB -0.06 -0.09 -0.34 -0.04 2.12 1.59 1pmjX1 VAL 35 HG13 -0.06 0.05 -0.04 -0.04 0.97 0.88 1pmjX1 VAL 35 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 1pmjX1 SER 36 H 0.01 0.59 0.38 -0.55 8.46 8.89 1pmjX1 SER 36 HA 0.05 0.18 0.93 -0.75 4.49 4.89 1pmjX1 SER 36 HB2 0.02 0.06 -0.19 -0.04 3.95 3.80 1pmjX1 SER 36 HB3 0.08 0.05 0.00 -0.04 3.93 4.03 1pmjX1 GLN 37 H 0.02 0.20 0.17 -0.55 8.47 8.31 1pmjX1 GLN 37 HA -0.14 0.41 0.95 -0.75 4.36 4.82 1pmjX1 GLN 37 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 1pmjX1 GLN 37 HB3 -0.14 0.03 0.23 -0.04 2.02 2.10 1pmjX1 GLN 37 HG2 -0.48 0.13 0.02 -0.04 2.40 2.04 1pmjX1 GLN 37 HG3 0.05 -0.08 -0.12 -0.04 2.39 2.20 1pmjX1 GLN 37 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.87 1pmjX1 GLN 37 HE22 -0.15 0.02 0.04 -0.04 7.69 7.56 1pmjX1 ASP 38 H -0.04 0.04 -0.18 -0.55 8.40 7.66 1pmjX1 ASP 38 HA -0.07 0.10 0.27 -0.75 4.63 4.18 1pmjX1 ASP 38 HB2 -0.17 -0.03 -0.05 -0.04 2.71 2.42 1pmjX1 ASP 38 HB3 -0.08 0.08 -0.04 -0.04 2.70 2.62 1pmjX1 LEU 39 H -0.30 0.03 -0.50 -0.55 8.37 7.04 1pmjX1 LEU 39 HA -0.34 0.19 0.53 -0.75 4.35 3.97 1pmjX1 LEU 39 HB2 -0.51 0.01 -0.22 -0.04 1.64 0.88 1pmjX1 LEU 39 HB3 -0.62 0.02 -0.05 -0.04 1.64 0.95 1pmjX1 LEU 39 HG -1.01 -0.13 -0.24 -0.04 1.64 0.22 1pmjX1 LEU 39 HD13 -1.18 0.00 -0.20 -0.04 0.93 -0.49 1pmjX1 LEU 39 HD23 -1.02 0.04 -0.32 -0.04 0.89 -0.45 1pmjX1 GLN 40 H -0.19 0.40 -0.42 -0.55 8.47 7.71 1pmjX1 GLN 40 HA -0.20 0.12 0.45 -0.75 4.36 3.98 1pmjX1 GLN 40 HB2 -0.21 0.06 0.27 -0.04 2.15 2.23 1pmjX1 GLN 40 HB3 -0.14 0.01 0.15 -0.04 2.02 1.99 1pmjX1 GLN 40 HG2 -0.12 -0.04 -0.30 -0.04 2.40 1.90 1pmjX1 GLN 40 HG3 -0.19 -0.07 0.02 -0.04 2.39 2.11 1pmjX1 GLN 40 HE21 -0.11 -0.03 -0.02 -0.04 6.97 6.78 1pmjX1 GLN 40 HE22 -0.12 -0.03 -0.06 -0.04 7.69 7.44 1pmjX1 ARG 41 H -0.13 0.49 0.22 -0.55 8.46 8.48 1pmjX1 ARG 41 HA -0.08 0.04 0.59 -0.75 4.34 4.13 1pmjX1 ARG 41 HB2 -0.07 -0.06 0.12 -0.04 1.90 1.85 1pmjX1 ARG 41 HB3 -0.11 0.07 -0.22 -0.04 1.80 1.50 1pmjX1 ARG 41 HG2 -0.14 0.18 0.02 -0.04 1.67 1.68 1pmjX1 ARG 41 HG3 -0.09 0.05 -0.16 -0.04 1.67 1.43 1pmjX1 ARG 41 HD2 -0.09 -0.08 -0.04 -0.04 3.22 2.97 1pmjX1 ARG 41 HD3 -0.19 0.08 -0.08 -0.04 3.22 3.00 1pmjX1 PRO 42 HA -0.05 -0.04 0.47 -0.51 4.44 4.32 1pmjX1 PRO 42 HB2 -0.03 0.04 0.07 -0.04 2.28 2.32 1pmjX1 PRO 42 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1pmjX1 PRO 42 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 1pmjX1 PRO 42 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1pmjX1 PRO 42 HD2 -0.05 0.13 0.20 -0.04 3.68 3.92 1pmjX1 PRO 42 HD3 -0.05 0.13 0.19 -0.04 3.65 3.88 1pmjX1 GLY 43 H -0.04 0.09 0.19 -0.55 8.43 8.13 1pmjX1 GLY 43 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.81 1pmjX1 GLY 43 HA3 -0.02 0.11 0.42 -0.51 4.01 4.01 1pmjX1 ASN 44 H -0.07 0.53 -0.32 -0.55 8.53 8.13 1pmjX1 ASN 44 HA -0.03 0.01 0.76 -0.75 4.76 4.75 1pmjX1 ASN 44 HB2 -0.05 0.06 -0.39 -0.04 2.88 2.47 1pmjX1 ASN 44 HB3 -0.10 0.05 -0.04 -0.04 2.79 2.66 1pmjX1 ASN 44 HD21 -0.05 -0.06 -0.08 -0.04 7.03 6.80 1pmjX1 ASN 44 HD22 -0.05 0.01 -0.10 -0.04 7.74 7.56 1pmjX1 LYS 45 H -0.05 0.11 0.11 -0.55 8.42 8.04 1pmjX1 LYS 45 HA -0.23 0.07 0.54 -0.75 4.32 3.94 1pmjX1 LYS 45 HB2 -0.20 -0.02 0.06 -0.04 1.87 1.67 1pmjX1 LYS 45 HB3 -0.31 0.02 0.09 -0.04 1.79 1.55 1pmjX1 LYS 45 HG2 -1.51 0.00 -0.17 -0.04 1.46 -0.25 1pmjX1 LYS 45 HG3 -0.45 -0.01 0.07 -0.04 1.46 1.04 1pmjX1 LYS 45 HD2 -0.18 -0.02 -0.01 -0.04 1.69 1.44 1pmjX1 LYS 45 HD3 -0.21 0.03 -0.02 -0.04 1.68 1.44 1pmjX1 LYS 45 HE2 -0.27 0.00 -0.04 -0.04 2.99 2.65 1pmjX1 LYS 45 HE3 -0.24 -0.01 -0.01 -0.04 2.99 2.69 1pmjX1 TYR 46 H 0.06 0.12 0.03 -0.55 8.29 7.95 1pmjX1 TYR 46 HA -0.06 0.37 1.05 -0.75 4.56 5.17 1pmjX1 TYR 46 HB2 0.07 0.05 -0.08 -0.04 3.06 3.05 1pmjX1 TYR 46 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 1pmjX1 TYR 46 HD2 0.00 -0.04 -0.13 -0.04 7.15 6.94 1pmjX1 TYR 46 HE2 -0.00 0.05 -0.09 -0.04 6.85 6.77 1pmjX1 ALA 47 H 0.02 0.55 0.37 -0.55 8.40 8.79 1pmjX1 ALA 47 HA -0.03 0.13 0.55 -0.75 4.34 4.23 1pmjX1 ALA 47 HB3 -0.15 0.02 -0.13 -0.04 1.41 1.10 1pmjX1 LEU 48 H -0.63 0.69 0.31 -0.55 8.37 8.20 1pmjX1 LEU 48 HA -0.52 0.18 0.93 -0.75 4.35 4.18 1pmjX1 LEU 48 HB2 -2.11 -0.02 0.07 -0.04 1.64 -0.46 1pmjX1 LEU 48 HB3 -0.77 -0.05 0.24 -0.04 1.64 1.02 1pmjX1 LEU 48 HG -0.42 0.05 -0.17 -0.04 1.64 1.05 1pmjX1 LEU 48 HD13 -0.36 0.02 -0.10 -0.04 0.93 0.45 1pmjX1 LEU 48 HD23 -0.65 -0.01 -0.08 -0.04 0.89 0.11 1pmjX1 ARG 49 H -0.22 0.71 0.36 -0.55 8.46 8.76 1pmjX1 ARG 49 HA -0.47 0.14 0.81 -0.75 4.34 4.06 1pmjX1 ARG 49 HB2 -0.06 -0.07 -0.07 -0.04 1.90 1.66 1pmjX1 ARG 49 HB3 -0.16 -0.00 0.04 -0.04 1.80 1.64 1pmjX1 ARG 49 HG2 -0.30 -0.00 -0.41 -0.04 1.67 0.91 1pmjX1 ARG 49 HG3 -0.71 0.01 -0.15 -0.04 1.67 0.78 1pmjX1 ARG 49 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.07 1pmjX1 ARG 49 HD3 -0.07 -0.01 -0.12 -0.04 3.22 2.98 1pmjX1 LEU 50 H -0.46 0.69 0.30 -0.55 8.37 8.35 1pmjX1 LEU 50 HA -0.28 0.25 0.96 -0.75 4.35 4.52 1pmjX1 LEU 50 HB2 -0.50 -0.00 0.23 -0.04 1.64 1.33 1pmjX1 LEU 50 HB3 -0.42 -0.02 0.00 -0.04 1.64 1.16 1pmjX1 LEU 50 HG -0.37 0.06 -0.12 -0.04 1.64 1.17 1pmjX1 LEU 50 HD13 -0.60 -0.01 -0.10 -0.04 0.93 0.17 1pmjX1 LEU 50 HD23 -0.24 0.00 -0.16 -0.04 0.89 0.45 1pmjX1 ASP 51 H -0.23 0.56 0.19 -0.55 8.40 8.36 1pmjX1 ASP 51 HA -0.27 0.12 0.71 -0.75 4.63 4.43 1pmjX1 ASP 51 HB2 -0.17 -0.06 0.13 -0.04 2.71 2.57 1pmjX1 ASP 51 HB3 -0.19 0.05 -0.04 -0.04 2.70 2.49 1pmjX1 VAL 52 H -0.34 0.65 0.28 -0.55 8.24 8.28 1pmjX1 VAL 52 HA -0.33 0.30 1.10 -0.75 4.13 4.44 1pmjX1 VAL 52 HB -0.83 0.00 -0.11 -0.04 2.12 1.15 1pmjX1 VAL 52 HG13 -0.45 0.00 -0.25 -0.04 0.97 0.23 1pmjX1 VAL 52 HG23 -0.64 0.06 -0.18 -0.04 0.95 0.15 1pmjX1 GLU 53 H -0.33 0.61 0.21 -0.55 8.60 8.55 1pmjX1 GLU 53 HA -0.30 0.14 0.78 -0.75 4.29 4.16 1pmjX1 GLU 53 HB2 -0.11 0.00 0.16 -0.04 2.09 2.10 1pmjX1 GLU 53 HB3 -0.10 0.00 0.04 -0.04 1.99 1.89 1pmjX1 GLU 53 HG2 -0.18 0.02 0.00 -0.04 2.34 2.15 1pmjX1 GLU 53 HG3 -0.19 -0.06 -0.44 -0.04 2.34 1.61 1pmjX1 PHE 54 H -0.13 0.65 0.07 -0.55 8.34 8.39 1pmjX1 PHE 54 HA -0.01 0.11 1.02 -0.75 4.62 4.98 1pmjX1 PHE 54 HB2 0.07 -0.06 -0.19 -0.04 3.15 2.93 1pmjX1 PHE 54 HB3 0.05 -0.00 -0.01 -0.04 3.06 3.05 1pmjX1 PHE 54 HD2 0.07 0.01 -0.02 -0.04 7.28 7.29 1pmjX1 PHE 54 HE2 -0.11 0.04 -0.15 -0.04 7.38 7.12 1pmjX1 PHE 54 HZ -0.25 -0.01 -0.20 -0.04 7.32 6.82 1pmjX1 ASN 55 H 0.17 0.07 0.19 -0.55 8.53 8.41 1pmjX1 ASN 55 HA 0.08 0.23 0.86 -0.75 4.76 5.17 1pmjX1 ASN 55 HB2 0.06 0.07 0.02 -0.04 2.88 3.00 1pmjX1 ASN 55 HB3 0.08 -0.07 0.18 -0.04 2.79 2.93 1pmjX1 ASN 55 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 1pmjX1 ASN 55 HD22 0.04 0.07 0.01 -0.04 7.74 7.81 1pmjX1 PRO 56 HA 0.08 0.02 -0.12 -0.51 4.44 3.91 1pmjX1 PRO 56 HB2 0.05 0.03 -0.11 -0.04 2.28 2.22 1pmjX1 PRO 56 HB3 0.07 -0.00 -0.32 -0.04 2.02 1.73 1pmjX1 PRO 56 HG2 0.05 -0.02 -0.02 -0.04 2.03 2.00 1pmjX1 PRO 56 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 1pmjX1 PRO 56 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 1pmjX1 PRO 56 HD3 0.08 0.26 0.19 -0.04 3.65 4.14 1pmjX1 ASN 57 H 0.05 0.08 -0.35 -0.55 8.53 7.77 1pmjX1 ASN 57 HA 0.05 0.19 0.77 -0.75 4.76 5.01 1pmjX1 ASN 57 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 1pmjX1 ASN 57 HB3 0.04 -0.00 0.11 -0.04 2.79 2.90 1pmjX1 ASN 57 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1pmjX1 ASN 57 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 1pmjX1 ASN 58 H 0.06 0.55 -0.26 -0.55 8.53 8.33 1pmjX1 ASN 58 HA 0.08 0.13 0.81 -0.75 4.76 5.02 1pmjX1 ASN 58 HB2 0.07 -0.02 0.00 -0.04 2.88 2.89 1pmjX1 ASN 58 HB3 0.06 0.08 0.23 -0.04 2.79 3.12 1pmjX1 ASN 58 HD21 0.09 0.06 -0.01 -0.04 7.03 7.13 1pmjX1 ASN 58 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 1pmjX1 GLY 59 H 0.11 0.23 0.10 -0.55 8.43 8.32 1pmjX1 GLY 59 HA2 0.11 -0.01 0.52 -0.51 4.01 4.12 1pmjX1 GLY 59 HA3 0.14 0.06 0.30 -0.51 4.01 4.01 1pmjX1 TRP 60 H 0.20 0.01 -0.39 -0.55 7.97 7.25 1pmjX1 TRP 60 HA 0.03 0.20 0.44 -0.75 4.62 4.53 1pmjX1 TRP 60 HB2 0.05 0.04 -0.18 -0.04 3.23 3.11 1pmjX1 TRP 60 HB3 0.05 -0.04 0.14 -0.04 3.23 3.34 1pmjX1 TRP 60 HD1 0.07 -0.03 0.00 -0.04 7.22 7.22 1pmjX1 TRP 60 HE1 0.10 -0.01 -0.11 -0.04 10.20 10.14 1pmjX1 TRP 60 HE3 0.10 0.20 0.06 -0.04 7.59 7.91 1pmjX1 TRP 60 HZ2 0.05 -0.01 -0.18 -0.04 7.44 7.25 1pmjX1 TRP 60 HZ3 0.31 -0.03 -0.06 -0.04 7.13 7.31 1pmjX1 TRP 60 HH2 -0.16 -0.01 -0.13 -0.04 7.19 6.85 1pmjX1 ASP 61 H -0.20 0.76 0.10 -0.55 8.40 8.51 1pmjX1 ASP 61 HA 0.03 0.10 0.63 -0.75 4.63 4.64 1pmjX1 ASP 61 HB2 0.01 0.09 0.21 -0.04 2.71 2.98 1pmjX1 ASP 61 HB3 -0.10 -0.17 0.40 -0.04 2.70 2.80 1pmjX1 GLN 62 H 0.02 0.28 0.24 -0.55 8.47 8.46 1pmjX1 GLN 62 HA -0.15 0.35 0.75 -0.75 4.36 4.56 1pmjX1 GLN 62 HB2 -0.17 0.00 -0.06 -0.04 2.15 1.88 1pmjX1 GLN 62 HB3 0.17 0.02 0.12 -0.04 2.02 2.29 1pmjX1 GLN 62 HG2 0.17 0.00 -0.30 -0.04 2.40 2.23 1pmjX1 GLN 62 HG3 0.19 0.01 -0.08 -0.04 2.39 2.46 1pmjX1 GLN 62 HE21 0.25 -0.01 -0.08 -0.04 6.97 7.09 1pmjX1 GLN 62 HE22 0.32 -0.01 -0.12 -0.04 7.69 7.83 1pmjX1 GLY 63 H 0.08 0.63 0.47 -0.55 8.43 9.07 1pmjX1 GLY 63 HA2 0.04 0.22 0.51 -0.51 4.01 4.26 1pmjX1 GLY 63 HA3 0.05 0.11 0.55 -0.51 4.01 4.22 1pmjX1 ASP 64 H -0.11 0.56 0.15 -0.55 8.40 8.46 1pmjX1 ASP 64 HA 0.07 0.24 1.09 -0.75 4.63 5.28 1pmjX1 ASP 64 HB2 -0.75 -0.06 0.09 -0.04 2.71 1.94 1pmjX1 ASP 64 HB3 -0.36 -0.00 -0.10 -0.04 2.70 2.20 1pmjX1 LEU 65 H 0.13 0.76 0.33 -0.55 8.37 9.05 1pmjX1 LEU 65 HA 0.01 0.17 0.83 -0.75 4.35 4.61 1pmjX1 LEU 65 HB2 0.14 -0.03 -0.02 -0.04 1.64 1.69 1pmjX1 LEU 65 HB3 0.34 0.06 0.23 -0.04 1.64 2.24 1pmjX1 LEU 65 HG 0.39 0.06 -0.17 -0.04 1.64 1.89 1pmjX1 LEU 65 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 1pmjX1 LEU 65 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 1pmjX1 GLY 66 H -0.02 0.62 0.17 -0.55 8.43 8.65 1pmjX1 GLY 66 HA2 -0.10 0.31 1.13 -0.51 4.01 4.84 1pmjX1 GLY 66 HA3 -0.16 -0.02 0.30 -0.51 4.01 3.62 1pmjX1 THR 67 H -0.39 0.63 0.37 -0.55 8.28 8.33 1pmjX1 THR 67 HA -0.32 0.36 0.39 -0.75 4.39 4.07 1pmjX1 THR 67 HB -2.07 -0.02 -0.10 -0.04 4.32 2.09 1pmjX1 THR 67 HG23 -0.43 -0.01 -0.14 -0.04 1.22 0.59 1pmjX1 TRP 68 H 0.05 0.24 0.08 -0.55 7.97 7.79 1pmjX1 TRP 68 HA -0.05 0.36 0.95 -0.75 4.62 5.12 1pmjX1 TRP 68 HB2 -0.03 -0.04 -0.09 -0.04 3.23 3.03 1pmjX1 TRP 68 HB3 -0.02 0.10 -0.36 -0.04 3.23 2.91 1pmjX1 TRP 68 HD1 -0.01 0.08 -0.16 -0.04 7.22 7.09 1pmjX1 TRP 68 HE1 0.04 0.06 -0.10 -0.04 10.20 10.16 1pmjX1 TRP 68 HE3 0.03 0.17 -0.12 -0.04 7.59 7.63 1pmjX1 TRP 68 HZ2 0.09 0.09 -0.00 -0.04 7.44 7.57 1pmjX1 TRP 68 HZ3 0.07 0.04 -0.01 -0.04 7.13 7.19 1pmjX1 TRP 68 HH2 0.09 0.08 0.03 -0.04 7.19 7.35 1pmjX1 ILE 69 H -0.00 0.81 0.24 -0.55 8.25 8.75 1pmjX1 ILE 69 HA -0.15 0.00 0.48 -0.75 4.18 3.75 1pmjX1 ILE 69 HB -0.39 0.03 0.15 -0.04 1.89 1.64 1pmjX1 ILE 69 HG12 -0.23 0.00 -0.06 -0.04 1.49 1.16 1pmjX1 ILE 69 HG13 -0.16 0.00 -0.04 -0.04 1.21 0.96 1pmjX1 ILE 69 HG23 -1.11 0.00 -0.09 -0.04 0.93 -0.31 1pmjX1 ILE 69 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 1pmjX1 GLY 70 H -0.04 0.15 0.19 -0.55 8.43 8.19 1pmjX1 GLY 70 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1pmjX1 GLY 70 HA3 0.09 0.22 0.78 -0.51 4.01 4.58 1pmjX1 GLY 71 H 0.12 0.56 -0.33 -0.55 8.43 8.22 1pmjX1 GLY 71 HA2 0.12 0.02 0.30 -0.51 4.01 3.94 1pmjX1 GLY 71 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 1pmjX1 VAL 72 H 0.06 0.13 -0.84 -0.55 8.24 7.04 1pmjX1 VAL 72 HA -0.12 0.11 0.67 -0.75 4.13 4.04 1pmjX1 VAL 72 HB -0.02 -0.04 0.01 -0.04 2.12 2.03 1pmjX1 VAL 72 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.69 1pmjX1 VAL 72 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.93 1pmjX1 VAL 73 H -0.37 0.20 0.15 -0.55 8.24 7.67 1pmjX1 VAL 73 HA -2.44 0.04 0.36 -0.75 4.13 1.33 1pmjX1 VAL 73 HB -0.40 0.01 0.11 -0.04 2.12 1.80 1pmjX1 VAL 73 HG13 -0.50 0.01 -0.09 -0.04 0.97 0.35 1pmjX1 VAL 73 HG23 -0.41 0.04 0.01 -0.04 0.95 0.55 1pmjX1 GLU 74 H -2.71 0.14 0.15 -0.55 8.60 5.63 1pmjX1 GLU 74 HA -0.17 0.01 0.33 -0.75 4.29 3.70 1pmjX1 GLU 74 HB2 -0.19 0.18 0.12 -0.04 2.09 2.16 1pmjX1 GLU 74 HB3 -0.05 -0.02 0.20 -0.04 1.99 2.09 1pmjX1 GLU 74 HG2 -0.21 -0.08 -0.18 -0.04 2.34 1.83 1pmjX1 GLU 74 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.24 1pmjX1 GLY 75 H -0.38 0.26 -0.64 -0.55 8.43 7.12 1pmjX1 GLY 75 HA2 -0.01 0.05 0.53 -0.51 4.01 4.07 1pmjX1 GLY 75 HA3 0.02 0.10 0.20 -0.51 4.01 3.83 1pmjX1 GLN 76 H 0.07 0.13 0.15 -0.55 8.47 8.27 1pmjX1 GLN 76 HA 0.17 0.24 0.80 -0.75 4.36 4.82 1pmjX1 GLN 76 HB2 0.04 -0.03 0.02 -0.04 2.15 2.14 1pmjX1 GLN 76 HB3 0.06 -0.02 -0.09 -0.04 2.02 1.93 1pmjX1 GLN 76 HG2 0.07 0.02 -0.17 -0.04 2.40 2.28 1pmjX1 GLN 76 HG3 0.04 -0.00 -0.07 -0.04 2.39 2.32 1pmjX1 GLN 76 HE21 0.09 -0.08 -0.11 -0.04 6.97 6.84 1pmjX1 GLN 76 HE22 0.11 0.08 -0.19 -0.04 7.69 7.65 1pmjX1 PHE 77 H 0.19 0.69 0.30 -0.55 8.34 8.96 1pmjX1 PHE 77 HA -0.12 0.15 0.82 -0.75 4.62 4.71 1pmjX1 PHE 77 HB2 -0.15 0.12 -0.05 -0.04 3.15 3.03 1pmjX1 PHE 77 HB3 -0.46 -0.01 0.01 -0.04 3.06 2.56 1pmjX1 PHE 77 HD2 -1.30 0.01 -0.22 -0.04 7.28 5.73 1pmjX1 PHE 77 HE2 -0.69 -0.01 -0.13 -0.04 7.38 6.51 1pmjX1 PHE 77 HZ -0.62 0.05 -0.10 -0.04 7.32 6.61 1pmjX1 ASP 78 H -0.87 0.22 0.06 -0.55 8.40 7.26 1pmjX1 ASP 78 HA -0.13 0.04 0.46 -0.75 4.63 4.24 1pmjX1 ASP 78 HB2 -0.20 -0.01 0.04 -0.04 2.71 2.51 1pmjX1 ASP 78 HB3 -0.32 0.10 0.17 -0.04 2.70 2.61 1pmjX1 PHE 79 H 0.20 0.64 0.10 -0.55 8.34 8.73 1pmjX1 PHE 79 HA 0.25 0.12 0.48 -0.75 4.62 4.72 1pmjX1 PHE 79 HB2 0.14 0.18 0.30 -0.04 3.15 3.72 1pmjX1 PHE 79 HB3 0.22 -0.01 0.14 -0.04 3.06 3.37 1pmjX1 PHE 79 HD2 0.15 0.09 0.03 -0.04 7.28 7.51 1pmjX1 PHE 79 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 1pmjX1 PHE 79 HZ -0.04 -0.06 -0.15 -0.04 7.32 7.04 1pmjX1 THR 80 H 0.10 -0.06 -0.61 -0.55 8.28 7.16 1pmjX1 THR 80 HA 0.12 0.14 0.26 -0.75 4.39 4.16 1pmjX1 THR 80 HB 0.03 0.00 -0.04 -0.04 4.32 4.27 1pmjX1 THR 80 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1pmjX1 GLY 81 H 0.08 0.13 0.17 -0.55 8.43 8.27 1pmjX1 GLY 81 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.78 1pmjX1 GLY 81 HA3 -0.08 0.05 0.34 -0.51 4.01 3.81 1pmjX1 TYR 82 H 0.32 0.55 -0.49 -0.55 8.29 8.11 1pmjX1 TYR 82 HA 0.13 0.14 0.78 -0.75 4.56 4.85 1pmjX1 TYR 82 HB2 0.38 0.06 0.02 -0.04 3.06 3.48 1pmjX1 TYR 82 HB3 0.28 -0.08 -0.12 -0.04 2.98 3.02 1pmjX1 TYR 82 HD2 0.16 -0.05 -0.46 -0.04 7.15 6.76 1pmjX1 TYR 82 HE2 0.04 0.08 -0.14 -0.04 6.85 6.79 1pmjX1 LYS 83 H 0.19 0.63 0.29 -0.55 8.42 8.97 1pmjX1 LYS 83 HA 0.12 0.24 0.96 -0.75 4.32 4.88 1pmjX1 LYS 83 HB2 0.07 0.17 -0.52 -0.04 1.87 1.55 1pmjX1 LYS 83 HB3 0.06 -0.16 -0.01 -0.04 1.79 1.64 1pmjX1 LYS 83 HG2 0.07 -0.00 -0.29 -0.04 1.46 1.20 1pmjX1 LYS 83 HG3 0.05 0.09 -0.45 -0.04 1.46 1.11 1pmjX1 LYS 83 HD2 0.03 0.10 -0.09 -0.04 1.69 1.69 1pmjX1 LYS 83 HD3 0.03 -0.11 -0.06 -0.04 1.68 1.50 1pmjX1 LYS 83 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.87 1pmjX1 LYS 83 HE3 0.01 0.09 -0.04 -0.04 2.99 3.01 1pmjX1 SER 84 H 0.17 0.35 0.26 -0.55 8.46 8.69 1pmjX1 SER 84 HA 0.10 0.12 0.65 -0.75 4.49 4.60 1pmjX1 SER 84 HB2 0.06 -0.03 -0.15 -0.04 3.95 3.79 1pmjX1 SER 84 HB3 0.07 -0.09 -0.33 -0.04 3.93 3.54 1pmjX1 VAL 85 H 0.12 0.66 0.27 -0.55 8.24 8.74 1pmjX1 VAL 85 HA 0.14 0.37 0.98 -0.75 4.13 4.87 1pmjX1 VAL 85 HB 0.13 -0.05 0.08 -0.04 2.12 2.25 1pmjX1 VAL 85 HG13 0.16 -0.00 -0.16 -0.04 0.97 0.93 1pmjX1 VAL 85 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.83 1pmjX1 GLU 86 H 0.15 0.58 0.37 -0.55 8.60 9.15 1pmjX1 GLU 86 HA -0.04 0.30 1.06 -0.75 4.29 4.85 1pmjX1 GLU 86 HB2 0.04 -0.06 -0.01 -0.04 2.09 2.03 1pmjX1 GLU 86 HB3 0.09 -0.04 0.10 -0.04 1.99 2.10 1pmjX1 GLU 86 HG2 0.12 0.07 -0.02 -0.04 2.34 2.47 1pmjX1 GLU 86 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1pmjX1 PHE 87 H -0.32 0.49 0.40 -0.55 8.34 8.36 1pmjX1 PHE 87 HA 0.11 0.31 0.50 -0.75 4.62 4.78 1pmjX1 PHE 87 HB2 0.10 0.01 0.02 -0.04 3.15 3.24 1pmjX1 PHE 87 HB3 0.28 0.04 -0.18 -0.04 3.06 3.15 1pmjX1 PHE 87 HD2 0.04 0.03 -0.45 -0.04 7.28 6.85 1pmjX1 PHE 87 HE2 -0.27 -0.02 -0.24 -0.04 7.38 6.82 1pmjX1 PHE 87 HZ 0.02 -0.02 -0.22 -0.04 7.32 7.05 1pmjX1 GLU 88 H 0.20 0.58 0.27 -0.55 8.60 9.11 1pmjX1 GLU 88 HA -0.13 0.33 1.03 -0.75 4.29 4.77 1pmjX1 GLU 88 HB2 0.14 -0.06 -0.01 -0.04 2.09 2.11 1pmjX1 GLU 88 HB3 -0.39 0.03 -0.04 -0.04 1.99 1.55 1pmjX1 GLU 88 HG2 -0.32 0.04 -0.02 -0.04 2.34 1.99 1pmjX1 GLU 88 HG3 -0.13 -0.03 -0.30 -0.04 2.34 1.83 1pmjX1 MET 89 H -0.12 0.62 0.36 -0.55 8.47 8.79 1pmjX1 MET 89 HA 0.15 0.41 1.06 -0.75 4.52 5.39 1pmjX1 MET 89 HB2 0.13 -0.10 0.03 -0.04 2.15 2.17 1pmjX1 MET 89 HB3 0.17 0.02 -0.05 -0.04 2.03 2.13 1pmjX1 MET 89 HG2 0.16 0.04 -0.08 -0.04 2.63 2.71 1pmjX1 MET 89 HG3 0.25 -0.06 -0.36 -0.04 2.56 2.35 1pmjX1 MET 89 HE3 0.53 0.00 -0.17 -0.04 2.10 2.42 1pmjX1 PHE 90 H 0.35 0.57 0.30 -0.55 8.34 9.01 1pmjX1 PHE 90 HA 0.15 0.39 0.99 -0.75 4.62 5.40 1pmjX1 PHE 90 HB2 0.03 -0.11 0.01 -0.04 3.15 3.04 1pmjX1 PHE 90 HB3 -0.09 0.01 -0.11 -0.04 3.06 2.83 1pmjX1 PHE 90 HD2 -0.07 0.05 -0.26 -0.04 7.28 6.95 1pmjX1 PHE 90 HE2 -0.06 -0.01 -0.23 -0.04 7.38 7.03 1pmjX1 PHE 90 HZ -0.09 0.00 -0.18 -0.04 7.32 7.02 1pmjX1 ILE 91 H 0.32 0.66 0.24 -0.55 8.25 8.92 1pmjX1 ILE 91 HA 0.17 0.27 0.93 -0.75 4.18 4.79 1pmjX1 ILE 91 HB -0.05 -0.05 0.00 -0.04 1.89 1.75 1pmjX1 ILE 91 HG12 -0.26 0.00 -0.16 -0.04 1.49 1.03 1pmjX1 ILE 91 HG13 0.00 0.02 -0.48 -0.04 1.21 0.71 1pmjX1 ILE 91 HG23 -0.82 0.06 -0.07 -0.04 0.93 0.06 1pmjX1 ILE 91 HD13 0.24 0.04 -0.26 -0.04 0.88 0.85 1pmjX1 PRO 92 HA -0.39 0.16 0.57 -0.51 4.44 4.27 1pmjX1 PRO 92 HB2 0.08 -0.13 0.09 -0.04 2.28 2.28 1pmjX1 PRO 92 HB3 -0.10 0.06 0.11 -0.04 2.02 2.06 1pmjX1 PRO 92 HG2 0.20 0.04 0.12 -0.04 2.03 2.36 1pmjX1 PRO 92 HG3 0.29 0.04 0.07 -0.04 2.03 2.39 1pmjX1 PRO 92 HD2 0.19 0.31 0.25 -0.04 3.68 4.40 1pmjX1 PRO 92 HD3 0.46 0.12 0.07 -0.04 3.65 4.26 1pmjX1 TYR 93 H -0.00 0.75 0.36 -0.55 8.29 8.84 1pmjX1 TYR 93 HA 0.15 0.10 0.12 -0.75 4.56 4.17 1pmjX1 TYR 93 HB2 0.04 -0.03 -0.29 -0.04 3.06 2.74 1pmjX1 TYR 93 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.85 1pmjX1 TYR 93 HD2 0.04 0.02 -0.16 -0.04 7.15 7.02 1pmjX1 TYR 93 HE2 0.01 0.09 -0.14 -0.04 6.85 6.77 1pmjX1 ASP 94 H 0.13 0.13 0.03 -0.55 8.40 8.14 1pmjX1 ASP 94 HA 0.01 0.10 0.35 -0.75 4.63 4.33 1pmjX1 ASP 94 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 1pmjX1 ASP 94 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1pmjX1 GLU 95 H 0.08 0.07 -0.20 -0.55 8.60 8.00 1pmjX1 GLU 95 HA 0.09 0.08 0.39 -0.75 4.29 4.09 1pmjX1 GLU 95 HB2 0.18 0.01 0.07 -0.04 2.09 2.31 1pmjX1 GLU 95 HB3 0.21 0.07 0.00 -0.04 1.99 2.23 1pmjX1 GLU 95 HG2 0.05 -0.09 0.02 -0.04 2.34 2.28 1pmjX1 GLU 95 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 1pmjX1 PHE 96 H 0.20 0.46 -0.23 -0.55 8.34 8.22 1pmjX1 PHE 96 HA -0.02 0.00 0.29 -0.75 4.62 4.14 1pmjX1 PHE 96 HB2 -0.19 0.07 -0.03 -0.04 3.15 2.95 1pmjX1 PHE 96 HB3 -0.13 0.05 0.03 -0.04 3.06 2.96 1pmjX1 PHE 96 HD2 -0.12 0.01 -0.10 -0.04 7.28 7.03 1pmjX1 PHE 96 HE2 0.12 0.05 -0.32 -0.04 7.38 7.19 1pmjX1 PHE 96 HZ 0.14 0.09 -0.41 -0.04 7.32 7.09 1pmjX1 SER 97 H -0.15 0.51 -0.24 -0.55 8.46 8.04 1pmjX1 SER 97 HA -0.33 -0.07 0.32 -0.75 4.49 3.65 1pmjX1 SER 97 HB2 -0.30 0.00 0.06 -0.04 3.95 3.67 1pmjX1 SER 97 HB3 -0.81 0.00 0.09 -0.04 3.93 3.18 1pmjX1 LYS 98 H -0.01 0.30 -0.31 -0.55 8.42 7.85 1pmjX1 LYS 98 HA -0.01 0.05 0.64 -0.75 4.32 4.25 1pmjX1 LYS 98 HB2 0.05 0.12 0.10 -0.04 1.87 2.10 1pmjX1 LYS 98 HB3 0.03 -0.08 0.06 -0.04 1.79 1.77 1pmjX1 LYS 98 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1pmjX1 LYS 98 HG3 0.00 0.10 0.03 -0.04 1.46 1.55 1pmjX1 LYS 98 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1pmjX1 LYS 98 HD3 0.02 -0.03 0.00 -0.04 1.68 1.64 1pmjX1 LYS 98 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1pmjX1 LYS 98 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1pmjX1 SER 99 H 0.08 0.32 -0.33 -0.55 8.46 7.98 1pmjX1 SER 99 HA 0.11 0.00 0.48 -0.75 4.49 4.32 1pmjX1 SER 99 HB2 0.28 -0.22 0.01 -0.04 3.95 3.97 1pmjX1 SER 99 HB3 0.36 0.02 0.03 -0.04 3.93 4.29 1pmjX1 GLN 100 H 0.10 -0.04 0.17 -0.55 8.47 8.16 1pmjX1 GLN 100 HA 0.03 0.15 0.74 -0.75 4.36 4.53 1pmjX1 GLN 100 HB2 0.07 -0.10 0.12 -0.04 2.15 2.20 1pmjX1 GLN 100 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 1pmjX1 GLN 100 HG2 0.03 0.00 0.06 -0.04 2.40 2.45 1pmjX1 GLN 100 HG3 0.04 0.00 0.04 -0.04 2.39 2.44 1pmjX1 GLN 100 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 1pmjX1 GLN 100 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 1pmjX1 GLY 101 H 0.03 0.06 0.17 -0.55 8.43 8.15 1pmjX1 GLY 101 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 1pmjX1 GLY 101 HA3 0.07 0.21 0.15 -0.51 4.01 3.93 1pmjX1 GLY 102 H 0.08 0.40 0.25 -0.55 8.43 8.61 1pmjX1 GLY 102 HA2 0.16 0.19 0.56 -0.51 4.01 4.40 1pmjX1 GLY 102 HA3 0.06 -0.04 0.22 -0.51 4.01 3.74 1pmjX1 PHE 103 H 0.02 0.56 0.29 -0.55 8.34 8.67 1pmjX1 PHE 103 HA -0.17 0.17 0.69 -0.75 4.62 4.55 1pmjX1 PHE 103 HB2 -0.21 0.03 -0.02 -0.04 3.15 2.91 1pmjX1 PHE 103 HB3 -0.02 -0.01 -0.08 -0.04 3.06 2.90 1pmjX1 PHE 103 HD2 0.16 0.10 -0.21 -0.04 7.28 7.29 1pmjX1 PHE 103 HE2 0.02 0.00 -0.23 -0.04 7.38 7.13 1pmjX1 PHE 103 HZ 0.12 -0.01 -0.20 -0.04 7.32 7.19 1pmjX1 ALA 104 H -0.05 0.62 0.37 -0.55 8.40 8.79 1pmjX1 ALA 104 HA -0.22 0.21 1.01 -0.75 4.34 4.58 1pmjX1 ALA 104 HB3 -0.28 -0.02 0.08 -0.04 1.41 1.16 1pmjX1 TYR 105 H -0.53 0.53 0.40 -0.55 8.29 8.14 1pmjX1 TYR 105 HA -0.19 0.35 0.72 -0.75 4.56 4.69 1pmjX1 TYR 105 HB2 -0.45 0.10 0.15 -0.04 3.06 2.83 1pmjX1 TYR 105 HB3 -0.03 -0.03 -0.06 -0.04 2.98 2.83 1pmjX1 TYR 105 HD2 -0.04 0.03 -0.31 -0.04 7.15 6.79 1pmjX1 TYR 105 HE2 0.29 0.00 -0.21 -0.04 6.85 6.89 1pmjX1 LYS 106 H -0.06 0.51 0.37 -0.55 8.42 8.68 1pmjX1 LYS 106 HA -0.20 0.22 0.90 -0.75 4.32 4.49 1pmjX1 LYS 106 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.75 1pmjX1 LYS 106 HB3 -0.16 0.05 0.03 -0.04 1.79 1.68 1pmjX1 LYS 106 HG2 -0.11 0.06 -0.05 -0.04 1.46 1.31 1pmjX1 LYS 106 HG3 0.05 -0.07 -0.38 -0.04 1.46 1.02 1pmjX1 LYS 106 HD2 0.37 -0.02 -0.13 -0.04 1.69 1.87 1pmjX1 LYS 106 HD3 0.17 0.01 -0.10 -0.04 1.68 1.72 1pmjX1 LYS 106 HE2 0.21 0.00 -0.09 -0.04 2.99 3.07 1pmjX1 LYS 106 HE3 0.12 0.02 -0.08 -0.04 2.99 3.01 1pmjX1 VAL 107 H -0.23 0.67 0.34 -0.55 8.24 8.47 1pmjX1 VAL 107 HA -0.60 0.30 1.01 -0.75 4.13 4.09 1pmjX1 VAL 107 HB -0.00 -0.06 0.10 -0.04 2.12 2.11 1pmjX1 VAL 107 HG13 -0.38 0.01 -0.15 -0.04 0.97 0.40 1pmjX1 VAL 107 HG23 -0.24 0.00 -0.21 -0.04 0.95 0.45 1pmjX1 VAL 108 H -0.50 0.59 0.31 -0.55 8.24 8.10 1pmjX1 VAL 108 HA -0.50 0.23 0.91 -0.75 4.13 4.02 1pmjX1 VAL 108 HB -0.75 -0.02 -0.03 -0.04 2.12 1.29 1pmjX1 VAL 108 HG13 -1.28 -0.02 -0.56 -0.04 0.97 -0.93 1pmjX1 VAL 108 HG23 -0.89 -0.02 -0.40 -0.04 0.95 -0.40 1pmjX1 ILE 109 H -0.36 0.55 0.27 -0.55 8.25 8.16 1pmjX1 ILE 109 HA -0.17 0.22 0.97 -0.75 4.18 4.44 1pmjX1 ILE 109 HB -0.19 0.01 0.23 -0.04 1.89 1.90 1pmjX1 ILE 109 HG12 -0.23 0.01 -0.01 -0.04 1.49 1.22 1pmjX1 ILE 109 HG13 -0.27 -0.05 -0.03 -0.04 1.21 0.82 1pmjX1 ILE 109 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1pmjX1 ILE 109 HD13 -0.57 0.02 -0.04 -0.04 0.88 0.24 1pmjX1 ASN 110 H -0.10 0.84 0.17 -0.55 8.53 8.89 1pmjX1 ASN 110 HA 0.07 -0.09 0.50 -0.75 4.76 4.48 1pmjX1 ASN 110 HB2 0.09 0.00 -0.05 -0.04 2.88 2.88 1pmjX1 ASN 110 HB3 0.05 0.06 0.16 -0.04 2.79 3.01 1pmjX1 ASN 110 HD21 0.41 -0.00 -0.04 -0.04 7.03 7.36 1pmjX1 ASN 110 HD22 0.42 0.05 -0.03 -0.04 7.74 8.14 1pmjX1 ASP 111 H 0.15 0.56 -0.29 -0.55 8.40 8.27 1pmjX1 ASP 111 HA 0.15 0.09 0.59 -0.75 4.63 4.71 1pmjX1 ASP 111 HB2 0.14 0.12 0.13 -0.04 2.71 3.06 1pmjX1 ASP 111 HB3 0.14 0.08 0.21 -0.04 2.70 3.09 1pmjX1 GLY 112 H 0.16 0.16 -0.01 -0.55 8.43 8.19 1pmjX1 GLY 112 HA2 0.15 0.02 0.29 -0.51 4.01 3.96 1pmjX1 GLY 112 HA3 0.17 0.16 0.61 -0.51 4.01 4.44 1pmjX1 TRP 113 H 0.27 -0.06 -0.25 -0.55 7.97 7.39 1pmjX1 TRP 113 HA 0.02 -0.03 0.18 -0.75 4.62 4.03 1pmjX1 TRP 113 HB2 0.01 -0.06 -0.15 -0.04 3.23 2.99 1pmjX1 TRP 113 HB3 -0.00 0.15 -0.09 -0.04 3.23 3.25 1pmjX1 TRP 113 HD1 -0.01 0.03 0.02 -0.04 7.22 7.22 1pmjX1 TRP 113 HE1 0.03 -0.00 -0.09 -0.04 10.20 10.09 1pmjX1 TRP 113 HE3 0.11 -0.02 -0.09 -0.04 7.59 7.55 1pmjX1 TRP 113 HZ2 0.13 -0.01 -0.13 -0.04 7.44 7.39 1pmjX1 TRP 113 HZ3 0.42 0.00 -0.14 -0.04 7.13 7.37 1pmjX1 TRP 113 HH2 0.23 -0.02 -0.16 -0.04 7.19 7.21 1pmjX1 LYS 114 H -0.16 0.48 0.01 -0.55 8.42 8.20 1pmjX1 LYS 114 HA -0.23 0.15 0.69 -0.75 4.32 4.18 1pmjX1 LYS 114 HB2 -0.33 0.08 0.01 -0.04 1.87 1.60 1pmjX1 LYS 114 HB3 -0.54 -0.02 0.25 -0.04 1.79 1.43 1pmjX1 LYS 114 HG2 -1.77 -0.03 -0.03 -0.04 1.46 -0.40 1pmjX1 LYS 114 HG3 -0.61 0.07 -0.30 -0.04 1.46 0.57 1pmjX1 LYS 114 HD2 -0.29 0.02 0.03 -0.04 1.69 1.41 1pmjX1 LYS 114 HD3 -0.34 0.01 -0.02 -0.04 1.68 1.29 1pmjX1 LYS 114 HE2 -0.58 -0.05 -0.04 -0.04 2.99 2.28 1pmjX1 LYS 114 HE3 -0.33 0.05 -0.01 -0.04 2.99 2.67 1pmjX1 GLU 115 H -0.29 0.22 0.16 -0.55 8.60 8.14 1pmjX1 GLU 115 HA -0.45 0.06 0.63 -0.75 4.29 3.77 1pmjX1 GLU 115 HB2 -0.25 0.00 0.05 -0.04 2.09 1.85 1pmjX1 GLU 115 HB3 -0.20 0.00 0.11 -0.04 1.99 1.86 1pmjX1 GLU 115 HG2 -0.31 -0.06 -0.15 -0.04 2.34 1.79 1pmjX1 GLU 115 HG3 -0.27 -0.02 -0.02 -0.04 2.34 2.00 1pmjX1 LEU 116 H -0.35 0.62 0.53 -0.55 8.37 8.62 1pmjX1 LEU 116 HA -0.25 0.16 0.84 -0.75 4.35 4.35 1pmjX1 LEU 116 HB2 -0.13 -0.03 0.01 -0.04 1.64 1.44 1pmjX1 LEU 116 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.57 1pmjX1 LEU 116 HG -0.27 -0.07 -0.02 -0.04 1.64 1.23 1pmjX1 LEU 116 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.63 1pmjX1 LEU 116 HD23 -0.28 0.05 -0.05 -0.04 0.89 0.56 1pmjX1 GLY 117 H -0.49 0.34 0.30 -0.55 8.43 8.03 1pmjX1 GLY 117 HA2 -0.65 0.10 0.39 -0.51 4.01 3.33 1pmjX1 GLY 117 HA3 -2.37 0.05 0.39 -0.51 4.01 1.57 1pmjX1 SER 118 H -0.42 0.37 0.25 -0.55 8.46 8.11 1pmjX1 SER 118 HA -0.43 0.16 0.82 -0.75 4.49 4.28 1pmjX1 SER 118 HB2 -0.46 0.11 0.12 -0.04 3.95 3.69 1pmjX1 SER 118 HB3 -0.24 -0.02 -0.15 -0.04 3.93 3.49 1pmjX1 GLU 119 H -0.93 0.54 0.36 -0.55 8.60 8.02 1pmjX1 GLU 119 HA -0.06 0.14 0.57 -0.75 4.29 4.19 1pmjX1 GLU 119 HB2 -0.49 -0.06 0.02 -0.04 2.09 1.52 1pmjX1 GLU 119 HB3 -0.07 0.08 0.02 -0.04 1.99 1.99 1pmjX1 GLU 119 HG2 0.07 0.10 0.15 -0.04 2.34 2.62 1pmjX1 GLU 119 HG3 0.15 -0.06 -0.27 -0.04 2.34 2.11 1pmjX1 PHE 120 H 0.21 0.25 0.18 -0.55 8.34 8.42 1pmjX1 PHE 120 HA -0.02 0.13 0.99 -0.75 4.62 4.97 1pmjX1 PHE 120 HB2 0.01 0.03 -0.00 -0.04 3.15 3.14 1pmjX1 PHE 120 HB3 0.07 0.01 0.02 -0.04 3.06 3.12 1pmjX1 PHE 120 HD2 0.15 -0.00 -0.08 -0.04 7.28 7.31 1pmjX1 PHE 120 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.21 1pmjX1 PHE 120 HZ -0.03 0.01 -0.10 -0.04 7.32 7.17 1pmjX1 ASN 121 H 0.14 0.13 0.00 -0.55 8.53 8.26 1pmjX1 ASN 121 HA 0.05 0.02 0.25 -0.75 4.76 4.32 1pmjX1 ASN 121 HB2 0.06 0.16 -0.06 -0.04 2.88 2.99 1pmjX1 ASN 121 HB3 0.04 0.02 0.08 -0.04 2.79 2.89 1pmjX1 ASN 121 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 1pmjX1 ASN 121 HD22 0.06 0.06 -0.18 -0.04 7.74 7.64 1pmjX1 ILE 122 H -0.15 0.44 -0.11 -0.55 8.25 7.88 1pmjX1 ILE 122 HA -0.05 0.03 0.63 -0.75 4.18 4.04 1pmjX1 ILE 122 HB -0.93 -0.01 0.06 -0.04 1.89 0.97 1pmjX1 ILE 122 HG12 -0.22 0.00 -0.16 -0.04 1.49 1.07 1pmjX1 ILE 122 HG13 -0.17 0.00 -0.14 -0.04 1.21 0.86 1pmjX1 ILE 122 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1pmjX1 ILE 122 HD13 0.04 0.00 -0.11 -0.04 0.88 0.78 1pmjX1 THR 123 H -0.04 0.15 0.21 -0.55 8.28 8.06 1pmjX1 THR 123 HA -0.55 0.23 0.63 -0.75 4.39 3.95 1pmjX1 THR 123 HB -0.31 -0.01 0.15 -0.04 4.32 4.11 1pmjX1 THR 123 HG23 -0.08 0.11 -0.15 -0.04 1.22 1.06 1pmjX1 ALA 124 H -0.75 0.30 0.04 -0.55 8.40 7.44 1pmjX1 ALA 124 HA -0.04 0.06 0.17 -0.75 4.34 3.77 1pmjX1 ALA 124 HB3 -0.54 0.01 -0.04 -0.04 1.41 0.80 1pmjX1 ASN 125 H -0.11 0.00 -0.39 -0.55 8.53 7.48 1pmjX1 ASN 125 HA 0.13 0.16 0.56 -0.75 4.76 4.86 1pmjX1 ASN 125 HB2 -0.02 -0.02 -0.03 -0.04 2.88 2.78 1pmjX1 ASN 125 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 1pmjX1 ASN 125 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 1pmjX1 ASN 125 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1pmjX1 ALA 126 H 0.03 0.37 -0.29 -0.55 8.40 7.96 1pmjX1 ALA 126 HA 0.04 0.06 0.59 -0.75 4.34 4.28 1pmjX1 ALA 126 HB3 0.06 -0.03 0.06 -0.04 1.41 1.47 1pmjX1 GLY 127 H 0.05 0.03 0.15 -0.55 8.43 8.11 1pmjX1 GLY 127 HA2 0.03 -0.05 0.41 -0.51 4.01 3.89 1pmjX1 GLY 127 HA3 0.05 0.21 0.49 -0.51 4.01 4.25 1pmjX1 LYS 128 H 0.04 0.43 0.42 -0.55 8.42 8.75 1pmjX1 LYS 128 HA 0.03 0.17 0.78 -0.75 4.32 4.55 1pmjX1 LYS 128 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 1pmjX1 LYS 128 HB3 0.02 0.02 -0.06 -0.04 1.79 1.72 1pmjX1 LYS 128 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1pmjX1 LYS 128 HG3 0.02 -0.02 -0.24 -0.04 1.46 1.18 1pmjX1 LYS 128 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1pmjX1 LYS 128 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1pmjX1 LYS 128 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.79 1pmjX1 LYS 128 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1pmjX1 LYS 129 H 0.01 0.16 0.19 -0.55 8.42 8.22 1pmjX1 LYS 129 HA 0.06 0.40 0.99 -0.75 4.32 5.02 1pmjX1 LYS 129 HB2 -0.11 0.08 0.01 -0.04 1.87 1.81 1pmjX1 LYS 129 HB3 -0.10 -0.04 0.14 -0.04 1.79 1.75 1pmjX1 LYS 129 HG2 -0.12 0.00 -0.21 -0.04 1.46 1.09 1pmjX1 LYS 129 HG3 -0.38 0.00 -0.12 -0.04 1.46 0.93 1pmjX1 LYS 129 HD2 -0.25 0.00 -0.04 -0.04 1.69 1.36 1pmjX1 LYS 129 HD3 -0.27 -0.05 -0.09 -0.04 1.68 1.23 1pmjX1 LYS 129 HE2 -1.43 -0.08 -0.09 -0.04 2.99 1.34 1pmjX1 LYS 129 HE3 -1.40 0.08 -0.07 -0.04 2.99 1.56 1pmjX1 VAL 130 H 0.12 0.62 0.36 -0.55 8.24 8.79 1pmjX1 VAL 130 HA 0.04 0.14 0.88 -0.75 4.13 4.44 1pmjX1 VAL 130 HB 0.17 -0.01 -0.01 -0.04 2.12 2.22 1pmjX1 VAL 130 HG13 0.07 0.02 -0.16 -0.04 0.97 0.86 1pmjX1 VAL 130 HG23 0.05 0.01 -0.27 -0.04 0.95 0.70 1pmjX1 LYS 131 H 0.04 0.17 0.11 -0.55 8.42 8.19 1pmjX1 LYS 131 HA 0.11 0.22 0.74 -0.75 4.32 4.64 1pmjX1 LYS 131 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.82 1pmjX1 LYS 131 HB3 0.02 -0.00 0.02 -0.04 1.79 1.79 1pmjX1 LYS 131 HG2 0.03 -0.14 -0.35 -0.04 1.46 0.96 1pmjX1 LYS 131 HG3 0.03 0.00 -0.56 -0.04 1.46 0.89 1pmjX1 LYS 131 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 1pmjX1 LYS 131 HD3 0.01 0.09 -0.23 -0.04 1.68 1.50 1pmjX1 LYS 131 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.80 1pmjX1 LYS 131 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1pmjX1 ILE 132 H 0.23 0.82 0.24 -0.55 8.25 8.99 1pmjX1 ILE 132 HA 0.00 0.09 0.62 -0.75 4.18 4.14 1pmjX1 ILE 132 HB -0.08 0.01 0.02 -0.04 1.89 1.80 1pmjX1 ILE 132 HG12 -0.07 0.06 -0.10 -0.04 1.49 1.35 1pmjX1 ILE 132 HG13 0.05 -0.09 -0.71 -0.04 1.21 0.42 1pmjX1 ILE 132 HG23 -0.21 0.02 -0.16 -0.04 0.93 0.54 1pmjX1 ILE 132 HD13 -0.31 -0.00 -0.16 -0.04 0.88 0.37 1pmjX1 ASN 133 H -0.01 0.18 0.06 -0.55 8.53 8.21 1pmjX1 ASN 133 HA -0.01 0.02 0.34 -0.75 4.76 4.36 1pmjX1 ASN 133 HB2 -0.01 0.13 -0.16 -0.04 2.88 2.80 1pmjX1 ASN 133 HB3 -0.01 -0.02 0.22 -0.04 2.79 2.93 1pmjX1 ASN 133 HD21 -0.12 0.55 -0.19 -0.04 7.03 7.24 1pmjX1 ASN 133 HD22 -0.11 0.25 -0.02 -0.04 7.74 7.82 1pmjX1 GLY 134 H 0.02 0.03 -0.31 -0.55 8.43 7.62 1pmjX1 GLY 134 HA2 0.01 -0.03 0.23 -0.51 4.01 3.72 1pmjX1 GLY 134 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 1pmjX1 LYS 135 H 0.09 0.52 -0.40 -0.55 8.42 8.08 1pmjX1 LYS 135 HA -0.02 0.08 0.79 -0.75 4.32 4.41 1pmjX1 LYS 135 HB2 0.02 0.06 -0.07 -0.04 1.87 1.84 1pmjX1 LYS 135 HB3 0.08 0.10 0.06 -0.04 1.79 1.99 1pmjX1 LYS 135 HG2 -0.47 0.08 -0.04 -0.04 1.46 0.98 1pmjX1 LYS 135 HG3 -0.10 -0.07 0.08 -0.04 1.46 1.34 1pmjX1 LYS 135 HD2 0.03 0.06 -0.02 -0.04 1.69 1.72 1pmjX1 LYS 135 HD3 -0.12 -0.08 0.01 -0.04 1.68 1.46 1pmjX1 LYS 135 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1pmjX1 LYS 135 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1pmjX1 ASP 136 H -0.04 0.11 0.18 -0.55 8.40 8.10 1pmjX1 ASP 136 HA 0.05 0.22 0.77 -0.75 4.63 4.92 1pmjX1 ASP 136 HB2 -0.02 -0.11 0.12 -0.04 2.71 2.66 1pmjX1 ASP 136 HB3 -0.12 0.06 -0.08 -0.04 2.70 2.52 1pmjX1 TYR 137 H 0.21 0.62 0.35 -0.55 8.29 8.92 1pmjX1 TYR 137 HA 0.21 0.06 0.93 -0.75 4.56 5.00 1pmjX1 TYR 137 HB2 0.20 0.05 0.03 -0.04 3.06 3.29 1pmjX1 TYR 137 HB3 0.26 0.04 -0.14 -0.04 2.98 3.09 1pmjX1 TYR 137 HD2 0.14 0.02 -0.32 -0.04 7.15 6.95 1pmjX1 TYR 137 HE2 0.05 0.11 -0.09 -0.04 6.85 6.88 1pmjX1 THR 138 H 0.33 0.48 0.26 -0.55 8.28 8.80 1pmjX1 THR 138 HA 0.23 0.25 0.82 -0.75 4.39 4.93 1pmjX1 THR 138 HB 0.35 -0.12 0.12 -0.04 4.32 4.62 1pmjX1 THR 138 HG23 0.26 0.07 -0.23 -0.04 1.22 1.28 1pmjX1 VAL 139 H 0.08 0.72 0.34 -0.55 8.24 8.84 1pmjX1 VAL 139 HA -0.19 0.35 1.09 -0.75 4.13 4.62 1pmjX1 VAL 139 HB -0.05 -0.04 0.07 -0.04 2.12 2.05 1pmjX1 VAL 139 HG13 -0.49 -0.01 -0.19 -0.04 0.97 0.25 1pmjX1 VAL 139 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 1pmjX1 ILE 140 H -0.12 0.65 0.29 -0.55 8.25 8.53 1pmjX1 ILE 140 HA 0.02 0.08 0.74 -0.75 4.18 4.26 1pmjX1 ILE 140 HB 0.07 -0.06 0.09 -0.04 1.89 1.95 1pmjX1 ILE 140 HG12 0.14 0.05 -0.24 -0.04 1.49 1.40 1pmjX1 ILE 140 HG13 0.19 -0.02 -0.16 -0.04 1.21 1.18 1pmjX1 ILE 140 HG23 0.14 -0.00 -0.18 -0.04 0.93 0.84 1pmjX1 ILE 140 HD13 0.12 0.03 -0.26 -0.04 0.88 0.73 1pmjX1 HIS 141 H -0.05 0.26 0.11 -0.55 8.41 8.18 1pmjX1 HIS 141 HA -0.44 0.34 0.98 -0.75 4.63 4.75 1pmjX1 HIS 141 HB2 -0.20 0.02 -0.12 -0.04 3.26 2.91 1pmjX1 HIS 141 HB3 -0.15 -0.04 0.04 -0.04 3.20 3.01 1pmjX1 HIS 141 HD2 -0.30 0.30 0.05 -0.04 6.97 6.97 1pmjX1 HIS 141 HE1 -0.07 -0.02 -0.09 -0.04 7.75 7.52 1pmjX1 LYS 142 H -0.94 0.49 0.28 -0.55 8.42 7.70 1pmjX1 LYS 142 HA -0.51 0.16 0.82 -0.75 4.32 4.02 1pmjX1 LYS 142 HB2 -0.67 -0.03 -0.08 -0.04 1.87 1.06 1pmjX1 LYS 142 HB3 -0.85 0.04 -0.06 -0.04 1.79 0.88 1pmjX1 LYS 142 HG2 -0.14 -0.01 -0.45 -0.04 1.46 0.83 1pmjX1 LYS 142 HG3 0.18 -0.03 -0.16 -0.04 1.46 1.41 1pmjX1 LYS 142 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1pmjX1 LYS 142 HD3 -0.15 0.06 0.13 -0.04 1.68 1.68 1pmjX1 LYS 142 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.98 1pmjX1 LYS 142 HE3 0.17 -0.01 -0.01 -0.04 2.99 3.10 1pmjX1 ALA 143 H -0.40 0.23 0.18 -0.55 8.40 7.86 1pmjX1 ALA 143 HA -0.23 0.32 0.80 -0.75 4.34 4.48 1pmjX1 ALA 143 HB3 -0.12 -0.01 0.01 -0.04 1.41 1.25 1pmjX1 PHE 144 H -0.00 0.73 0.28 -0.55 8.34 8.79 1pmjX1 PHE 144 HA 0.01 0.14 1.00 -0.75 4.62 5.02 1pmjX1 PHE 144 HB2 0.02 -0.04 -0.02 -0.04 3.15 3.07 1pmjX1 PHE 144 HB3 -0.01 0.30 -0.05 -0.04 3.06 3.25 1pmjX1 PHE 144 HD2 0.07 0.05 -0.07 -0.04 7.28 7.28 1pmjX1 PHE 144 HE2 0.23 0.02 -0.15 -0.04 7.38 7.44 1pmjX1 PHE 144 HZ 0.30 0.01 -0.24 -0.04 7.32 7.34 1pmjX1 ALA 145 H 0.14 0.13 0.21 -0.55 8.40 8.34 1pmjX1 ALA 145 HA 0.07 0.19 0.67 -0.75 4.34 4.52 1pmjX1 ALA 145 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 1pmjX1 ILE 146 H 0.07 0.55 -0.06 -0.55 8.25 8.26 1pmjX1 ILE 146 HA -0.05 0.12 0.69 -0.75 4.18 4.17 1pmjX1 ILE 146 HB 0.11 0.06 -0.08 -0.04 1.89 1.94 1pmjX1 ILE 146 HG12 -0.06 -0.01 -0.17 -0.04 1.49 1.22 1pmjX1 ILE 146 HG13 0.07 -0.11 -0.40 -0.04 1.21 0.73 1pmjX1 ILE 146 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 1pmjX1 ILE 146 HD13 0.20 -0.01 -0.29 -0.04 0.88 0.73 1pmjX1 PRO 147 HA 0.02 0.07 0.41 -0.51 4.44 4.43 1pmjX1 PRO 147 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 1pmjX1 PRO 147 HB3 -0.04 0.08 0.09 -0.04 2.02 2.11 1pmjX1 PRO 147 HG2 -0.09 -0.07 0.02 -0.04 2.03 1.85 1pmjX1 PRO 147 HG3 -0.18 0.11 0.05 -0.04 2.03 1.96 1pmjX1 PRO 147 HD2 -0.18 0.07 0.15 -0.04 3.68 3.69 1pmjX1 PRO 147 HD3 -0.13 0.31 0.11 -0.04 3.65 3.90 1pmjX1 GLU 148 H 0.04 0.12 0.18 -0.55 8.60 8.40 1pmjX1 GLU 148 HA 0.07 0.17 0.37 -0.75 4.29 4.14 1pmjX1 GLU 148 HB2 0.04 0.03 0.18 -0.04 2.09 2.30 1pmjX1 GLU 148 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 1pmjX1 GLU 148 HG2 0.04 0.01 -0.08 -0.04 2.34 2.26 1pmjX1 GLU 148 HG3 0.05 0.04 0.10 -0.04 2.34 2.49 1pmjX1 ASP 149 H 0.08 0.04 -0.21 -0.55 8.40 7.77 1pmjX1 ASP 149 HA 0.07 0.09 0.42 -0.75 4.63 4.46 1pmjX1 ASP 149 HB2 0.11 0.04 0.03 -0.04 2.71 2.84 1pmjX1 ASP 149 HB3 0.08 -0.03 0.06 -0.04 2.70 2.77 1pmjX1 PHE 150 H 0.24 0.44 -0.47 -0.55 8.34 7.99 1pmjX1 PHE 150 HA 0.00 0.16 0.78 -0.75 4.62 4.81 1pmjX1 PHE 150 HB2 -0.07 0.03 0.00 -0.04 3.15 3.07 1pmjX1 PHE 150 HB3 -0.16 -0.01 0.02 -0.04 3.06 2.87 1pmjX1 PHE 150 HD2 -0.14 -0.07 -0.15 -0.04 7.28 6.88 1pmjX1 PHE 150 HE2 -0.06 -0.05 0.01 -0.04 7.38 7.24 1pmjX1 PHE 150 HZ -0.02 0.18 0.07 -0.04 7.32 7.50 1pmjX1 ARG 151 H 0.12 0.42 -0.32 -0.55 8.46 8.13 1pmjX1 ARG 151 HA 0.24 0.15 0.39 -0.75 4.34 4.37 1pmjX1 ARG 151 HB2 0.10 0.06 0.24 -0.04 1.90 2.26 1pmjX1 ARG 151 HB3 0.14 -0.20 0.14 -0.04 1.80 1.84 1pmjX1 ARG 151 HG2 0.18 0.28 0.01 -0.04 1.67 2.11 1pmjX1 ARG 151 HG3 0.13 0.07 -0.15 -0.04 1.67 1.68 1pmjX1 ARG 151 HD2 0.08 -0.14 0.06 -0.04 3.22 3.17 1pmjX1 ARG 151 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.23 1pmjX1 THR 152 H 0.19 0.65 -0.08 -0.55 8.28 8.49 1pmjX1 THR 152 HA 0.06 0.02 0.51 -0.75 4.39 4.23 1pmjX1 THR 152 HB 0.02 0.13 -0.45 -0.04 4.32 3.99 1pmjX1 THR 152 HG23 -0.06 0.05 -0.31 -0.04 1.22 0.85 1pmjX1 LYS 153 H 0.01 0.12 0.12 -0.55 8.42 8.13 1pmjX1 LYS 153 HA 0.04 0.18 0.61 -0.75 4.32 4.40 1pmjX1 LYS 153 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 1pmjX1 LYS 153 HB3 0.02 0.01 -0.10 -0.04 1.79 1.68 1pmjX1 LYS 153 HG2 -0.05 -0.00 -0.13 -0.04 1.46 1.24 1pmjX1 LYS 153 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.38 1pmjX1 LYS 153 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1pmjX1 LYS 153 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 1pmjX1 LYS 153 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.88 1pmjX1 LYS 153 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1pmjX1 LYS 154 H 0.19 0.55 0.40 -0.55 8.42 9.01 1pmjX1 LYS 154 HA 0.05 0.09 0.82 -0.75 4.32 4.52 1pmjX1 LYS 154 HB2 0.47 0.04 0.04 -0.04 1.87 2.38 1pmjX1 LYS 154 HB3 0.12 -0.02 0.05 -0.04 1.79 1.90 1pmjX1 LYS 154 HG2 -0.05 0.01 -0.62 -0.04 1.46 0.75 1pmjX1 LYS 154 HG3 -0.27 0.06 -0.02 -0.04 1.46 1.18 1pmjX1 LYS 154 HD2 -0.47 -0.04 0.06 -0.04 1.69 1.20 1pmjX1 LYS 154 HD3 -0.21 0.01 0.10 -0.04 1.68 1.54 1pmjX1 LYS 154 HE2 -0.50 0.03 -0.07 -0.04 2.99 2.42 1pmjX1 LYS 154 HE3 -2.09 -0.02 0.01 -0.04 2.99 0.84 1pmjX1 ARG 155 H 0.13 0.10 0.17 -0.55 8.46 8.31 1pmjX1 ARG 155 HA 0.26 0.19 0.59 -0.75 4.34 4.63 1pmjX1 ARG 155 HB2 0.17 -0.01 0.19 -0.04 1.90 2.21 1pmjX1 ARG 155 HB3 0.17 -0.02 0.23 -0.04 1.80 2.14 1pmjX1 ARG 155 HG2 0.34 -0.06 -0.10 -0.04 1.67 1.82 1pmjX1 ARG 155 HG3 0.41 0.04 0.05 -0.04 1.67 2.14 1pmjX1 ARG 155 HD2 0.21 -0.04 0.09 -0.04 3.22 3.44 1pmjX1 ARG 155 HD3 0.20 0.17 0.19 -0.04 3.22 3.75 1pmjX1 ALA 156 H 0.51 0.58 0.23 -0.55 8.40 9.18 1pmjX1 ALA 156 HA 0.28 0.12 -0.01 -0.75 4.34 3.98 1pmjX1 ALA 156 HB3 0.31 -0.02 -0.02 -0.04 1.41 1.64 1pmjX1 GLN 157 H -0.11 0.40 -0.21 -0.55 8.47 8.01 1pmjX1 GLN 157 HA -0.88 0.35 0.96 -0.75 4.36 4.04 1pmjX1 GLN 157 HB2 -1.79 -0.07 -0.02 -0.04 2.15 0.23 1pmjX1 GLN 157 HB3 -0.40 -0.02 0.12 -0.04 2.02 1.67 1pmjX1 GLN 157 HG2 -0.46 -0.00 -0.24 -0.04 2.40 1.66 1pmjX1 GLN 157 HG3 -1.28 0.06 -0.05 -0.04 2.39 1.08 1pmjX1 GLN 157 HE21 0.15 0.49 0.15 -0.04 6.97 7.72 1pmjX1 GLN 157 HE22 -0.26 -0.03 -0.03 -0.04 7.69 7.32 1pmjX1 LEU 158 H -0.34 0.47 0.33 -0.55 8.37 8.29 1pmjX1 LEU 158 HA -0.20 0.24 1.01 -0.75 4.35 4.65 1pmjX1 LEU 158 HB2 -0.09 0.00 0.01 -0.04 1.64 1.52 1pmjX1 LEU 158 HB3 -0.14 -0.06 0.12 -0.04 1.64 1.53 1pmjX1 LEU 158 HG -0.22 0.01 -0.23 -0.04 1.64 1.16 1pmjX1 LEU 158 HD13 -0.19 0.05 -0.09 -0.04 0.93 0.65 1pmjX1 LEU 158 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 1pmjX1 VAL 159 H -0.29 0.75 0.37 -0.55 8.24 8.52 1pmjX1 VAL 159 HA -0.04 0.33 1.16 -0.75 4.13 4.83 1pmjX1 VAL 159 HB -0.24 -0.07 0.01 -0.04 2.12 1.79 1pmjX1 VAL 159 HG13 0.17 -0.01 -0.32 -0.04 0.97 0.77 1pmjX1 VAL 159 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.73 1pmjX1 PHE 160 H 0.26 0.70 0.34 -0.55 8.34 9.10 1pmjX1 PHE 160 HA -0.17 0.34 1.04 -0.75 4.62 5.08 1pmjX1 PHE 160 HB2 0.16 -0.04 0.17 -0.04 3.15 3.40 1pmjX1 PHE 160 HB3 -0.33 0.02 -0.01 -0.04 3.06 2.71 1pmjX1 PHE 160 HD2 -0.17 0.03 -0.13 -0.04 7.28 6.96 1pmjX1 PHE 160 HE2 -0.41 -0.01 -0.16 -0.04 7.38 6.76 1pmjX1 PHE 160 HZ 0.04 0.02 -0.13 -0.04 7.32 7.21 1pmjX1 GLN 161 H -0.07 0.48 0.26 -0.55 8.47 8.60 1pmjX1 GLN 161 HA 0.16 0.28 1.13 -0.75 4.36 5.17 1pmjX1 GLN 161 HB2 0.32 -0.03 0.00 -0.04 2.15 2.40 1pmjX1 GLN 161 HB3 0.14 -0.11 0.10 -0.04 2.02 2.12 1pmjX1 GLN 161 HG2 0.14 -0.01 -0.33 -0.04 2.40 2.15 1pmjX1 GLN 161 HG3 0.22 0.10 -0.03 -0.04 2.39 2.64 1pmjX1 GLN 161 HE21 0.48 0.00 -0.11 -0.04 6.97 7.30 1pmjX1 GLN 161 HE22 0.53 -0.01 -0.12 -0.04 7.69 8.05 1pmjX1 PHE 162 H 0.27 0.67 0.39 -0.55 8.34 9.12 1pmjX1 PHE 162 HA 0.11 0.30 1.06 -0.75 4.62 5.33 1pmjX1 PHE 162 HB2 0.03 -0.02 0.11 -0.04 3.15 3.22 1pmjX1 PHE 162 HB3 0.04 0.00 -0.01 -0.04 3.06 3.04 1pmjX1 PHE 162 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 1pmjX1 PHE 162 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.18 1pmjX1 PHE 162 HZ -0.18 -0.01 -0.14 -0.04 7.32 6.95 1pmjX1 ALA 163 H -0.08 0.61 0.25 -0.55 8.40 8.64 1pmjX1 ALA 163 HA -0.40 0.37 0.63 -0.75 4.34 4.19 1pmjX1 ALA 163 HB3 -1.64 -0.02 -0.23 -0.04 1.41 -0.52 1pmjX1 GLY 164 H -0.69 0.53 0.20 -0.55 8.43 7.92 1pmjX1 GLY 164 HA2 -0.88 0.16 0.79 -0.51 4.01 3.57 1pmjX1 GLY 164 HA3 -1.10 0.03 0.42 -0.51 4.01 2.85 1pmjX1 GLN 165 H -0.13 0.80 0.32 -0.55 8.47 8.91 1pmjX1 GLN 165 HA 0.06 0.27 0.77 -0.75 4.36 4.70 1pmjX1 GLN 165 HB2 0.06 -0.06 0.05 -0.04 2.15 2.15 1pmjX1 GLN 165 HB3 0.12 0.02 0.07 -0.04 2.02 2.18 1pmjX1 GLN 165 HG2 0.29 0.20 -0.07 -0.04 2.40 2.77 1pmjX1 GLN 165 HG3 -0.05 0.03 -0.23 -0.04 2.39 2.11 1pmjX1 GLN 165 HE21 0.33 -0.05 -0.03 -0.04 6.97 7.18 1pmjX1 GLN 165 HE22 0.33 0.11 -0.01 -0.04 7.69 8.07 1pmjX1 ASN 166 H 0.04 0.50 0.10 -0.55 8.53 8.63 1pmjX1 ASN 166 HA 0.05 0.09 0.15 -0.75 4.76 4.30 1pmjX1 ASN 166 HB2 0.06 0.01 0.03 -0.04 2.88 2.93 1pmjX1 ASN 166 HB3 0.05 0.09 0.22 -0.04 2.79 3.11 1pmjX1 ASN 166 HD21 0.06 -0.09 -0.28 -0.04 7.03 6.68 1pmjX1 ASN 166 HD22 0.05 0.57 -0.05 -0.04 7.74 8.27 1pmjX1 SER 167 H 0.02 0.01 -0.39 -0.55 8.46 7.56 1pmjX1 SER 167 HA 0.14 0.45 0.62 -0.75 4.49 4.94 1pmjX1 SER 167 HB2 0.12 0.20 0.05 -0.04 3.95 4.28 1pmjX1 SER 167 HB3 0.07 -0.13 0.01 -0.04 3.93 3.84 1pmjX1 ASN 168 H 0.18 0.22 0.12 -0.55 8.53 8.51 1pmjX1 ASN 168 HA 0.14 0.37 0.65 -0.75 4.76 5.16 1pmjX1 ASN 168 HB2 0.06 0.02 0.20 -0.04 2.88 3.13 1pmjX1 ASN 168 HB3 0.08 -0.01 0.04 -0.04 2.79 2.86 1pmjX1 ASN 168 HD21 0.06 0.07 0.06 -0.04 7.03 7.18 1pmjX1 ASN 168 HD22 0.05 0.01 0.05 -0.04 7.74 7.80 1pmjX1 TYR 169 H 0.42 0.03 -0.13 -0.55 8.29 8.07 1pmjX1 TYR 169 HA 0.08 0.09 0.41 -0.75 4.56 4.40 1pmjX1 TYR 169 HB2 0.31 0.06 0.01 -0.04 3.06 3.39 1pmjX1 TYR 169 HB3 0.30 -0.06 -0.02 -0.04 2.98 3.16 1pmjX1 TYR 169 HD2 -0.09 0.00 -0.24 -0.04 7.15 6.78 1pmjX1 TYR 169 HE2 -0.15 -0.01 -0.37 -0.04 6.85 6.28 1pmjX1 LYS 170 H -0.48 0.25 0.18 -0.55 8.42 7.81 1pmjX1 LYS 170 HA -0.46 0.26 0.83 -0.75 4.32 4.19 1pmjX1 LYS 170 HB2 -0.18 0.04 0.05 -0.04 1.87 1.74 1pmjX1 LYS 170 HB3 -0.21 -0.03 0.19 -0.04 1.79 1.70 1pmjX1 LYS 170 HG2 -0.24 -0.02 -0.18 -0.04 1.46 0.98 1pmjX1 LYS 170 HG3 -0.22 0.06 0.10 -0.04 1.46 1.36 1pmjX1 LYS 170 HD2 -0.11 0.00 0.01 -0.04 1.69 1.55 1pmjX1 LYS 170 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.51 1pmjX1 LYS 170 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.75 1pmjX1 LYS 170 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.80 1pmjX1 GLY 171 H -0.55 0.60 0.27 -0.55 8.43 8.21 1pmjX1 GLY 171 HA2 -0.30 0.02 0.48 -0.51 4.01 3.70 1pmjX1 GLY 171 HA3 -0.57 0.08 0.30 -0.51 4.01 3.32 1pmjX1 PRO 172 HA -0.32 0.31 0.73 -0.51 4.44 4.65 1pmjX1 PRO 172 HB2 -0.87 0.01 -0.11 -0.04 2.28 1.27 1pmjX1 PRO 172 HB3 -0.34 -0.02 -0.01 -0.04 2.02 1.61 1pmjX1 PRO 172 HG2 0.12 0.03 0.09 -0.04 2.03 2.23 1pmjX1 PRO 172 HG3 0.06 0.02 0.04 -0.04 2.03 2.12 1pmjX1 PRO 172 HD2 0.00 0.11 0.25 -0.04 3.68 3.99 1pmjX1 PRO 172 HD3 -0.10 0.11 0.18 -0.04 3.65 3.81 1pmjX1 ILE 173 H -0.40 0.69 0.41 -0.55 8.25 8.41 1pmjX1 ILE 173 HA -0.13 0.24 0.64 -0.75 4.18 4.18 1pmjX1 ILE 173 HB -0.50 -0.04 0.10 -0.04 1.89 1.41 1pmjX1 ILE 173 HG12 -0.41 0.04 -0.02 -0.04 1.49 1.05 1pmjX1 ILE 173 HG13 -0.30 0.02 -0.30 -0.04 1.21 0.59 1pmjX1 ILE 173 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.55 1pmjX1 ILE 173 HD13 -0.73 -0.02 -0.14 -0.04 0.88 -0.04 1pmjX1 TYR 174 H 0.21 0.78 0.29 -0.55 8.29 9.02 1pmjX1 TYR 174 HA -0.15 0.32 1.07 -0.75 4.56 5.05 1pmjX1 TYR 174 HB2 0.03 -0.05 0.04 -0.04 3.06 3.04 1pmjX1 TYR 174 HB3 -0.15 0.01 -0.10 -0.04 2.98 2.69 1pmjX1 TYR 174 HD2 -0.05 0.12 -0.23 -0.04 7.15 6.95 1pmjX1 TYR 174 HE2 0.05 -0.03 -0.14 -0.04 6.85 6.69 1pmjX1 LEU 175 H -0.15 0.61 0.39 -0.55 8.37 8.68 1pmjX1 LEU 175 HA 0.08 0.34 1.06 -0.75 4.35 5.08 1pmjX1 LEU 175 HB2 -0.19 -0.00 -0.00 -0.04 1.64 1.41 1pmjX1 LEU 175 HB3 -0.36 -0.07 0.15 -0.04 1.64 1.32 1pmjX1 LEU 175 HG -0.17 -0.02 -0.11 -0.04 1.64 1.31 1pmjX1 LEU 175 HD13 -0.26 0.06 -0.01 -0.04 0.93 0.68 1pmjX1 LEU 175 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.01 1pmjX1 ASP 176 H 0.20 0.71 0.34 -0.55 8.40 9.10 1pmjX1 ASP 176 HA 0.38 0.05 0.61 -0.75 4.63 4.91 1pmjX1 ASP 176 HB2 0.11 -0.03 -0.34 -0.04 2.71 2.42 1pmjX1 ASP 176 HB3 0.28 0.02 -0.11 -0.04 2.70 2.85 1pmjX1 ASN 177 H 0.15 0.13 0.23 -0.55 8.53 8.50 1pmjX1 ASN 177 HA 0.05 -0.01 0.19 -0.75 4.76 4.24 1pmjX1 ASN 177 HB2 0.09 0.06 -0.38 -0.04 2.88 2.61 1pmjX1 ASN 177 HB3 0.04 0.01 0.05 -0.04 2.79 2.86 1pmjX1 ASN 177 HD21 0.03 0.06 -0.07 -0.04 7.03 7.01 1pmjX1 ASN 177 HD22 0.05 0.01 -0.13 -0.04 7.74 7.63 1pmjX1 VAL 178 H 0.08 0.38 -0.04 -0.55 8.24 8.11 1pmjX1 VAL 178 HA 0.26 0.36 0.88 -0.75 4.13 4.88 1pmjX1 VAL 178 HB 0.18 -0.05 0.20 -0.04 2.12 2.40 1pmjX1 VAL 178 HG13 0.40 -0.00 -0.12 -0.04 0.97 1.20 1pmjX1 VAL 178 HG23 0.17 -0.02 -0.07 -0.04 0.95 0.99 1pmjX1 ARG 179 H 0.17 0.65 0.36 -0.55 8.46 9.09 1pmjX1 ARG 179 HA 0.08 0.27 1.08 -0.75 4.34 5.02 1pmjX1 ARG 179 HB2 0.10 -0.07 0.04 -0.04 1.90 1.93 1pmjX1 ARG 179 HB3 0.09 0.01 -0.13 -0.04 1.80 1.73 1pmjX1 ARG 179 HG2 0.06 -0.07 -0.41 -0.04 1.67 1.22 1pmjX1 ARG 179 HG3 0.08 0.22 -0.32 -0.04 1.67 1.61 1pmjX1 ARG 179 HD2 0.06 -0.00 -0.11 -0.04 3.22 3.13 1pmjX1 ARG 179 HD3 0.06 -0.01 -0.14 -0.04 3.22 3.09 1pmjX1 ILE 180 H 0.07 0.65 0.34 -0.55 8.25 8.76 1pmjX1 ILE 180 HA 0.15 0.21 1.01 -0.75 4.18 4.80 1pmjX1 ILE 180 HB -0.09 -0.07 0.25 -0.04 1.89 1.93 1pmjX1 ILE 180 HG12 0.05 0.00 -0.05 -0.04 1.49 1.46 1pmjX1 ILE 180 HG13 0.01 0.00 -0.07 -0.04 1.21 1.10 1pmjX1 ILE 180 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 1pmjX1 ILE 180 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.52 1pmjX1 ARG 181 H 0.24 0.73 0.31 -0.55 8.46 9.19 1pmjX1 ARG 181 HA 0.21 0.16 0.69 -0.75 4.34 4.65 1pmjX1 ARG 181 HB2 0.12 0.09 -0.01 -0.04 1.90 2.07 1pmjX1 ARG 181 HB3 0.10 -0.15 -0.03 -0.04 1.80 1.68 1pmjX1 ARG 181 HG2 0.11 -0.01 -0.27 -0.04 1.67 1.45 1pmjX1 ARG 181 HG3 0.12 0.08 -0.37 -0.04 1.67 1.46 1pmjX1 ARG 181 HD2 0.07 -0.01 -0.11 -0.04 3.22 3.13 1pmjX1 ARG 181 HD3 0.08 -0.02 -0.12 -0.04 3.22 3.12 1pmjX1 PRO 182 HA -0.05 0.25 0.88 -0.51 4.44 5.01 1pmjX1 PRO 182 HB2 -0.06 -0.06 0.08 -0.04 2.28 2.21 1pmjX1 PRO 182 HB3 -0.21 0.20 0.21 -0.04 2.02 2.18 1pmjX1 PRO 182 HG2 0.00 -0.06 0.09 -0.04 2.03 2.02 1pmjX1 PRO 182 HG3 -0.03 0.13 0.14 -0.04 2.03 2.22 1pmjX1 PRO 182 HD2 0.08 -0.00 0.27 -0.04 3.68 3.99 1pmjX1 PRO 182 HD3 0.10 0.22 0.16 -0.04 3.65 4.08 1pmjX1 GLU 183 H 0.05 0.02 -0.17 -0.55 8.60 7.95 1pmjX1 GLU 183 HA 0.02 0.05 0.50 -0.75 4.29 4.10 1pmjX1 GLU 183 HB2 0.04 -0.04 -0.05 -0.04 2.09 2.00 1pmjX1 GLU 183 HB3 0.03 0.11 -0.03 -0.04 1.99 2.07 1pmjX1 GLU 183 HG2 0.02 0.01 -0.01 -0.04 2.34 2.33 1pmjX1 GLU 183 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1pmjX1 ASP 184 H 0.02 0.06 0.10 -0.55 8.40 8.04 1pmjX1 ASP 184 HA 0.04 0.10 0.37 -0.75 4.63 4.38 1pmjX1 ASP 184 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 1pmjX1 ASP 184 HB3 0.02 0.14 -0.05 -0.04 2.70 2.78 1pmjX1 ALA 185 H 0.04 0.13 -0.04 -0.55 8.40 7.98 1pmjX1 ALA 185 HA 0.01 0.11 0.17 -0.75 4.34 3.87 1pmjX1 ALA 185 HB3 0.04 0.06 -0.11 -0.04 1.41 1.35