============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 9 1.040 -20.230 -8.893 8.033 -99.200 -91.000 TRP6 9 1.020 -21.206 -6.747 7.922 -99.200 -91.000 TYR 15 0.840 -5.172 -12.396 -5.087 -99.200 -91.000 TYR 28 0.840 0.110 -6.390 10.437 -99.200 -91.000 TRP 29 1.040 -8.010 -9.295 10.876 -99.200 -91.000 TRP6 29 1.020 -9.484 -9.965 12.592 -99.200 -91.000 HIS 31 0.900 -4.003 -0.937 18.027 -99.200 -91.000 PHE 39 1.000 -4.327 0.513 0.298 -99.200 -91.000 TYR 47 0.840 -11.325 9.150 -5.856 -99.200 -91.000 TYR 48 0.840 -4.395 1.261 -4.771 -99.200 -91.000 PHE 53 1.000 3.355 1.542 -6.917 -99.200 -91.000 HIS 54 0.900 5.040 8.911 -6.235 -99.200 -91.000 PHE 60 1.000 15.053 3.368 1.756 -99.200 -91.000 TYR 78 0.840 -11.595 6.543 8.377 -99.200 -91.000 PHE 82 1.000 -5.613 9.472 9.091 -99.200 -91.000 HIS 87 0.900 0.550 0.557 19.562 -99.200 -91.000 PHE 92 1.000 8.505 -0.880 10.521 -99.200 -91.000 PHE 112 1.000 0.653 1.960 -0.576 -99.200 -91.000 PHE 113 1.000 8.006 3.230 3.684 -99.200 -91.000 TRP 121 1.040 18.424 2.464 7.587 -99.200 -91.000 TRP6 121 1.020 20.103 1.134 6.597 -99.200 -91.000 HIS 126 0.900 8.905 6.529 6.363 -99.200 -91.000 PHE 129 1.000 -0.426 -0.588 4.354 -99.200 -91.000 TYR 163 0.840 -10.584 -8.476 -7.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwnA7 MET 1 HA 0.00 -0.10 0.20 -0.75 4.52 3.87 1xwnA7 MET 1 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 1xwnA7 MET 1 HB3 0.00 0.02 -0.15 -0.04 2.03 1.86 1xwnA7 MET 1 HG2 0.00 -0.08 0.03 -0.04 2.63 2.54 1xwnA7 MET 1 HG3 0.00 -0.00 0.07 -0.04 2.56 2.59 1xwnA7 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1xwnA7 ALA 2 H 0.00 -0.02 0.10 -0.55 8.40 7.94 1xwnA7 ALA 2 HA 0.01 0.24 0.77 -0.75 4.34 4.61 1xwnA7 ALA 2 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.35 1xwnA7 ALA 3 H 0.01 -0.09 0.04 -0.55 8.40 7.81 1xwnA7 ALA 3 HA 0.01 -0.06 0.34 -0.75 4.34 3.87 1xwnA7 ALA 3 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1xwnA7 ILE 4 H 0.01 -0.01 0.05 -0.55 8.25 7.75 1xwnA7 ILE 4 HA 0.01 -0.00 0.31 -0.75 4.18 3.74 1xwnA7 ILE 4 HB 0.03 0.21 0.16 -0.04 1.89 2.25 1xwnA7 ILE 4 HG12 0.01 -0.12 -0.32 -0.04 1.49 1.02 1xwnA7 ILE 4 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1xwnA7 ILE 4 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 1xwnA7 ILE 4 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 1xwnA7 PRO 5 HA 0.02 0.14 0.29 -0.51 4.44 4.37 1xwnA7 PRO 5 HB2 0.01 -0.00 0.11 -0.04 2.28 2.35 1xwnA7 PRO 5 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 1xwnA7 PRO 5 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1xwnA7 PRO 5 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.97 1xwnA7 PRO 5 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 1xwnA7 PRO 5 HD3 0.01 -0.12 0.06 -0.04 3.65 3.55 1xwnA7 PRO 6 HA 0.05 0.04 0.44 -0.51 4.44 4.47 1xwnA7 PRO 6 HB2 0.15 -0.05 -0.05 -0.04 2.28 2.28 1xwnA7 PRO 6 HB3 0.17 0.06 0.11 -0.04 2.02 2.32 1xwnA7 PRO 6 HG2 0.05 -0.02 0.01 -0.04 2.03 2.03 1xwnA7 PRO 6 HG3 0.07 0.04 0.07 -0.04 2.03 2.18 1xwnA7 PRO 6 HD2 0.03 0.00 0.20 -0.04 3.68 3.87 1xwnA7 PRO 6 HD3 0.05 0.46 0.29 -0.04 3.65 4.41 1xwnA7 ASP 7 H 0.05 0.05 0.18 -0.55 8.40 8.14 1xwnA7 ASP 7 HA 0.02 0.22 0.90 -0.75 4.63 5.01 1xwnA7 ASP 7 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.63 1xwnA7 ASP 7 HB3 -0.01 0.09 -0.07 -0.04 2.70 2.67 1xwnA7 SER 8 H 0.03 0.18 0.24 -0.55 8.46 8.37 1xwnA7 SER 8 HA 0.09 0.12 0.48 -0.75 4.49 4.42 1xwnA7 SER 8 HB2 -0.06 -0.06 0.01 -0.04 3.95 3.80 1xwnA7 SER 8 HB3 -0.03 0.18 -0.08 -0.04 3.93 3.95 1xwnA7 TRP 9 H 0.12 0.05 0.12 -0.55 7.97 7.71 1xwnA7 TRP 9 HA -0.05 0.22 0.90 -0.75 4.62 4.93 1xwnA7 TRP 9 HB2 -0.07 -0.05 0.06 -0.04 3.23 3.13 1xwnA7 TRP 9 HB3 -0.04 0.04 -0.03 -0.04 3.23 3.15 1xwnA7 TRP 9 HD1 -0.04 -0.12 -0.43 -0.04 7.22 6.60 1xwnA7 TRP 9 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1xwnA7 TRP 9 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.52 1xwnA7 TRP 9 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1xwnA7 TRP 9 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 1xwnA7 TRP 9 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 1xwnA7 GLN 10 H 0.01 0.01 0.14 -0.55 8.47 8.09 1xwnA7 GLN 10 HA 0.01 0.26 0.84 -0.75 4.36 4.71 1xwnA7 GLN 10 HB2 -0.29 -0.05 0.20 -0.04 2.15 1.96 1xwnA7 GLN 10 HB3 -0.11 0.04 0.00 -0.04 2.02 1.92 1xwnA7 GLN 10 HG2 0.14 -0.04 -0.13 -0.04 2.40 2.33 1xwnA7 GLN 10 HG3 0.10 0.01 0.03 -0.04 2.39 2.49 1xwnA7 GLN 10 HE21 0.12 0.08 -0.03 -0.04 6.97 7.10 1xwnA7 GLN 10 HE22 0.13 -0.03 -0.01 -0.04 7.69 7.74 1xwnA7 PRO 11 HA -0.13 0.02 0.39 -0.51 4.44 4.22 1xwnA7 PRO 11 HB2 -0.03 0.20 0.03 -0.04 2.28 2.43 1xwnA7 PRO 11 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.91 1xwnA7 PRO 11 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 1xwnA7 PRO 11 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1xwnA7 PRO 11 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1xwnA7 PRO 11 HD3 -0.04 0.33 0.10 -0.04 3.65 4.00 1xwnA7 PRO 12 HA -0.02 0.09 0.49 -0.51 4.44 4.49 1xwnA7 PRO 12 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 1xwnA7 PRO 12 HB3 -0.12 0.03 0.17 -0.04 2.02 2.05 1xwnA7 PRO 12 HG2 -0.07 -0.04 0.13 -0.04 2.03 2.01 1xwnA7 PRO 12 HG3 -0.13 0.05 0.12 -0.04 2.03 2.03 1xwnA7 PRO 12 HD2 -0.13 0.02 0.23 -0.04 3.68 3.76 1xwnA7 PRO 12 HD3 -0.31 0.32 0.33 -0.04 3.65 3.95 1xwnA7 ASN 13 H -0.05 0.06 -0.06 -0.55 8.53 7.93 1xwnA7 ASN 13 HA -0.08 0.15 1.02 -0.75 4.76 5.09 1xwnA7 ASN 13 HB2 -0.02 -0.05 0.13 -0.04 2.88 2.90 1xwnA7 ASN 13 HB3 -0.04 0.09 0.16 -0.04 2.79 2.96 1xwnA7 ASN 13 HD21 -0.12 0.28 -0.07 -0.04 7.03 7.08 1xwnA7 ASN 13 HD22 -0.09 -0.09 -0.10 -0.04 7.74 7.41 1xwnA7 VAL 14 H -0.11 0.47 0.36 -0.55 8.24 8.41 1xwnA7 VAL 14 HA -0.01 -0.08 0.79 -0.75 4.13 4.09 1xwnA7 VAL 14 HB -0.09 0.09 -0.27 -0.04 2.12 1.80 1xwnA7 VAL 14 HG13 -0.20 0.04 -0.16 -0.04 0.97 0.61 1xwnA7 VAL 14 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 1xwnA7 TYR 15 H 0.01 0.50 0.33 -0.55 8.29 8.59 1xwnA7 TYR 15 HA -0.12 0.17 1.09 -0.75 4.56 4.94 1xwnA7 TYR 15 HB2 -0.23 0.07 0.06 -0.04 3.06 2.92 1xwnA7 TYR 15 HB3 -0.39 -0.06 -0.06 -0.04 2.98 2.42 1xwnA7 TYR 15 HD2 -0.07 -0.01 -0.15 -0.04 7.15 6.89 1xwnA7 TYR 15 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 1xwnA7 LEU 16 H -0.08 0.51 0.27 -0.55 8.37 8.52 1xwnA7 LEU 16 HA 0.01 0.17 1.05 -0.75 4.35 4.82 1xwnA7 LEU 16 HB2 0.02 0.06 0.16 -0.04 1.64 1.83 1xwnA7 LEU 16 HB3 0.15 -0.02 0.03 -0.04 1.64 1.76 1xwnA7 LEU 16 HG -0.04 0.00 -0.36 -0.04 1.64 1.20 1xwnA7 LEU 16 HD13 0.13 -0.01 -0.16 -0.04 0.93 0.84 1xwnA7 LEU 16 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 1xwnA7 GLU 17 H -0.01 0.29 0.04 -0.55 8.60 8.37 1xwnA7 GLU 17 HA 0.07 0.05 0.68 -0.75 4.29 4.34 1xwnA7 GLU 17 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 1xwnA7 GLU 17 HB3 0.08 -0.01 0.11 -0.04 1.99 2.13 1xwnA7 GLU 17 HG2 0.08 0.02 -0.04 -0.04 2.34 2.37 1xwnA7 GLU 17 HG3 0.07 0.01 -0.01 -0.04 2.34 2.37 1xwnA7 THR 18 H 0.09 0.38 0.13 -0.55 8.28 8.33 1xwnA7 THR 18 HA 0.09 -0.04 0.95 -0.75 4.39 4.64 1xwnA7 THR 18 HB 0.12 -0.11 0.09 -0.04 4.32 4.38 1xwnA7 THR 18 HG23 0.18 0.01 -0.16 -0.04 1.22 1.21 1xwnA7 SER 19 H 0.07 0.59 0.31 -0.55 8.46 8.88 1xwnA7 SER 19 HA 0.05 0.08 0.38 -0.75 4.49 4.25 1xwnA7 SER 19 HB2 0.04 0.00 -0.01 -0.04 3.95 3.94 1xwnA7 SER 19 HB3 0.05 -0.10 0.05 -0.04 3.93 3.89 1xwnA7 MET 20 H 0.07 0.09 -0.02 -0.55 8.47 8.07 1xwnA7 MET 20 HA 0.03 0.15 0.47 -0.75 4.52 4.42 1xwnA7 MET 20 HB2 0.06 -0.11 0.17 -0.04 2.15 2.23 1xwnA7 MET 20 HB3 0.06 0.00 0.00 -0.04 2.03 2.06 1xwnA7 MET 20 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.49 1xwnA7 MET 20 HG3 0.01 0.02 -0.05 -0.04 2.56 2.50 1xwnA7 MET 20 HE3 -0.00 -0.02 -0.09 -0.04 2.10 1.94 1xwnA7 GLY 21 H 0.06 0.07 -0.47 -0.55 8.43 7.54 1xwnA7 GLY 21 HA2 0.04 0.04 0.28 -0.51 4.01 3.85 1xwnA7 GLY 21 HA3 0.03 0.09 0.48 -0.51 4.01 4.09 1xwnA7 ILE 22 H 0.04 0.11 0.15 -0.55 8.25 8.01 1xwnA7 ILE 22 HA 0.06 0.18 0.80 -0.75 4.18 4.47 1xwnA7 ILE 22 HB 0.08 0.02 0.11 -0.04 1.89 2.05 1xwnA7 ILE 22 HG12 0.14 -0.01 -0.21 -0.04 1.49 1.37 1xwnA7 ILE 22 HG13 0.15 0.02 -0.03 -0.04 1.21 1.31 1xwnA7 ILE 22 HG23 0.06 -0.00 0.03 -0.04 0.93 0.98 1xwnA7 ILE 22 HD13 0.24 -0.00 -0.07 -0.04 0.88 1.01 1xwnA7 ILE 23 H 0.00 0.40 0.34 -0.55 8.25 8.44 1xwnA7 ILE 23 HA -0.07 0.15 0.83 -0.75 4.18 4.34 1xwnA7 ILE 23 HB -0.05 -0.07 0.02 -0.04 1.89 1.74 1xwnA7 ILE 23 HG12 0.05 0.14 0.00 -0.04 1.49 1.64 1xwnA7 ILE 23 HG13 -0.00 -0.05 0.05 -0.04 1.21 1.16 1xwnA7 ILE 23 HG23 -0.01 0.06 -0.11 -0.04 0.93 0.84 1xwnA7 ILE 23 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.75 1xwnA7 VAL 24 H -0.18 0.90 0.46 -0.55 8.24 8.87 1xwnA7 VAL 24 HA -0.47 0.26 1.15 -0.75 4.13 4.32 1xwnA7 VAL 24 HB -0.26 -0.10 0.22 -0.04 2.12 1.93 1xwnA7 VAL 24 HG13 -0.36 0.04 0.04 -0.04 0.97 0.65 1xwnA7 VAL 24 HG23 -0.78 0.01 -0.06 -0.04 0.95 0.08 1xwnA7 LEU 25 H -0.24 0.56 0.35 -0.55 8.37 8.50 1xwnA7 LEU 25 HA -0.17 -0.04 1.02 -0.75 4.35 4.41 1xwnA7 LEU 25 HB2 -0.23 0.16 0.14 -0.04 1.64 1.68 1xwnA7 LEU 25 HB3 -0.16 -0.09 -0.04 -0.04 1.64 1.31 1xwnA7 LEU 25 HG -0.20 0.05 -0.02 -0.04 1.64 1.44 1xwnA7 LEU 25 HD13 -0.25 -0.00 -0.20 -0.04 0.93 0.43 1xwnA7 LEU 25 HD23 -0.10 0.01 -0.26 -0.04 0.89 0.50 1xwnA7 GLU 26 H -0.22 0.41 0.32 -0.55 8.60 8.57 1xwnA7 GLU 26 HA -0.15 0.25 1.09 -0.75 4.29 4.72 1xwnA7 GLU 26 HB2 -0.18 -0.09 0.04 -0.04 2.09 1.82 1xwnA7 GLU 26 HB3 -0.31 -0.05 -0.02 -0.04 1.99 1.57 1xwnA7 GLU 26 HG2 -0.10 0.18 0.06 -0.04 2.34 2.44 1xwnA7 GLU 26 HG3 -0.11 -0.04 -0.03 -0.04 2.34 2.11 1xwnA7 LEU 27 H -0.11 0.70 0.35 -0.55 8.37 8.76 1xwnA7 LEU 27 HA -0.17 0.12 1.05 -0.75 4.35 4.60 1xwnA7 LEU 27 HB2 0.04 0.09 -0.02 -0.04 1.64 1.71 1xwnA7 LEU 27 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 1xwnA7 LEU 27 HG -0.13 -0.10 -0.48 -0.04 1.64 0.88 1xwnA7 LEU 27 HD13 -0.07 0.03 -0.20 -0.04 0.93 0.64 1xwnA7 LEU 27 HD23 -0.16 0.02 -0.22 -0.04 0.89 0.48 1xwnA7 TYR 28 H 0.14 0.40 0.19 -0.55 8.29 8.47 1xwnA7 TYR 28 HA -0.04 0.10 0.59 -0.75 4.56 4.46 1xwnA7 TYR 28 HB2 0.00 0.05 0.25 -0.04 3.06 3.32 1xwnA7 TYR 28 HB3 -0.08 -0.11 0.13 -0.04 2.98 2.87 1xwnA7 TYR 28 HD2 -0.11 0.16 -0.08 -0.04 7.15 7.08 1xwnA7 TYR 28 HE2 -0.16 0.02 -0.14 -0.04 6.85 6.53 1xwnA7 TRP 29 H 0.15 0.34 0.26 -0.55 7.97 8.16 1xwnA7 TRP 29 HA 0.07 0.09 0.41 -0.75 4.62 4.44 1xwnA7 TRP 29 HB2 0.04 0.01 0.14 -0.04 3.23 3.38 1xwnA7 TRP 29 HB3 0.03 0.12 -0.02 -0.04 3.23 3.31 1xwnA7 TRP 29 HD1 -0.04 0.21 0.21 -0.04 7.22 7.55 1xwnA7 TRP 29 HE1 -0.03 -0.02 0.05 -0.04 10.20 10.17 1xwnA7 TRP 29 HE3 0.03 0.01 0.07 -0.04 7.59 7.65 1xwnA7 TRP 29 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.41 1xwnA7 TRP 29 HZ3 0.01 0.01 0.03 -0.04 7.13 7.13 1xwnA7 TRP 29 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1xwnA7 LYS 30 H -0.12 -0.07 -0.74 -0.55 8.42 6.94 1xwnA7 LYS 30 HA -0.30 0.27 0.86 -0.75 4.32 4.39 1xwnA7 LYS 30 HB2 -0.20 -0.12 0.13 -0.04 1.87 1.64 1xwnA7 LYS 30 HB3 -0.34 0.09 0.04 -0.04 1.79 1.54 1xwnA7 LYS 30 HG2 -0.94 -0.13 -0.14 -0.04 1.46 0.21 1xwnA7 LYS 30 HG3 -0.35 0.00 0.01 -0.04 1.46 1.08 1xwnA7 LYS 30 HD2 -0.51 0.01 -0.01 -0.04 1.69 1.13 1xwnA7 LYS 30 HD3 -0.45 0.04 -0.01 -0.04 1.68 1.22 1xwnA7 LYS 30 HE2 -1.59 0.07 -0.14 -0.04 2.99 1.29 1xwnA7 LYS 30 HE3 -2.25 -0.02 -0.06 -0.04 2.99 0.62 1xwnA7 HIS 31 H 0.03 0.02 0.11 -0.55 8.41 8.02 1xwnA7 HIS 31 HA 0.00 0.24 0.81 -0.75 4.63 4.93 1xwnA7 HIS 31 HB2 -0.08 -0.07 0.09 -0.04 3.26 3.17 1xwnA7 HIS 31 HB3 0.01 0.05 -0.00 -0.04 3.20 3.21 1xwnA7 HIS 31 HD2 -0.19 -0.02 -0.02 -0.04 6.97 6.70 1xwnA7 HIS 31 HE1 0.07 0.01 0.02 -0.04 7.75 7.80 1xwnA7 ALA 32 H 0.14 0.05 0.02 -0.55 8.40 8.06 1xwnA7 ALA 32 HA 0.14 0.15 0.80 -0.75 4.34 4.68 1xwnA7 ALA 32 HB3 0.22 -0.02 0.18 -0.04 1.41 1.74 1xwnA7 PRO 33 HA 0.18 0.04 0.27 -0.51 4.44 4.42 1xwnA7 PRO 33 HB2 0.11 0.03 -0.10 -0.04 2.28 2.28 1xwnA7 PRO 33 HB3 0.16 0.05 0.01 -0.04 2.02 2.20 1xwnA7 PRO 33 HG2 0.10 0.21 -0.12 -0.04 2.03 2.17 1xwnA7 PRO 33 HG3 0.20 0.21 -0.22 -0.04 2.03 2.17 1xwnA7 PRO 33 HD2 0.12 0.16 -0.76 -0.04 3.68 3.16 1xwnA7 PRO 33 HD3 0.12 -0.20 -0.60 -0.04 3.65 2.93 1xwnA7 LYS 34 H 0.08 0.17 -0.59 -0.55 8.42 7.53 1xwnA7 LYS 34 HA -0.03 0.08 0.35 -0.75 4.32 3.97 1xwnA7 LYS 34 HB2 -0.05 0.06 0.05 -0.04 1.87 1.89 1xwnA7 LYS 34 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.71 1xwnA7 LYS 34 HG2 -0.38 0.06 -0.04 -0.04 1.46 1.06 1xwnA7 LYS 34 HG3 -0.77 -0.02 -0.07 -0.04 1.46 0.55 1xwnA7 LYS 34 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.38 1xwnA7 LYS 34 HD3 -0.20 0.03 -0.01 -0.04 1.68 1.46 1xwnA7 LYS 34 HE2 -0.80 0.02 -0.02 -0.04 2.99 2.15 1xwnA7 LYS 34 HE3 -1.06 -0.02 -0.02 -0.04 2.99 1.85 1xwnA7 THR 35 H 0.09 0.18 -0.00 -0.55 8.28 8.00 1xwnA7 THR 35 HA 0.13 0.07 0.42 -0.75 4.39 4.26 1xwnA7 THR 35 HB 0.10 -0.00 0.04 -0.04 4.32 4.42 1xwnA7 THR 35 HG23 0.16 0.01 0.06 -0.04 1.22 1.41 1xwnA7 CYS 36 H 0.17 0.68 -0.24 -0.55 8.50 8.56 1xwnA7 CYS 36 HA 0.17 0.01 0.31 -0.75 4.58 4.32 1xwnA7 CYS 36 HB2 0.18 0.09 -0.23 -0.04 2.97 2.97 1xwnA7 CYS 36 HB3 0.16 0.06 -0.04 -0.04 2.97 3.11 1xwnA7 LYS 37 H 0.17 0.75 -0.09 -0.55 8.42 8.69 1xwnA7 LYS 37 HA 0.10 0.01 0.41 -0.75 4.32 4.10 1xwnA7 LYS 37 HB2 0.17 0.22 0.19 -0.04 1.87 2.41 1xwnA7 LYS 37 HB3 0.21 0.02 0.03 -0.04 1.79 2.01 1xwnA7 LYS 37 HG2 0.07 -0.06 0.09 -0.04 1.46 1.51 1xwnA7 LYS 37 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 1xwnA7 LYS 37 HD2 0.08 0.00 -0.05 -0.04 1.69 1.68 1xwnA7 LYS 37 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1xwnA7 LYS 37 HE2 0.15 0.02 -0.02 -0.04 2.99 3.10 1xwnA7 LYS 37 HE3 0.17 -0.01 -0.03 -0.04 2.99 3.09 1xwnA7 ASN 38 H 0.21 0.39 -0.33 -0.55 8.53 8.25 1xwnA7 ASN 38 HA -0.03 -0.02 0.44 -0.75 4.76 4.40 1xwnA7 ASN 38 HB2 0.32 0.07 0.11 -0.04 2.88 3.34 1xwnA7 ASN 38 HB3 0.15 0.14 0.13 -0.04 2.79 3.18 1xwnA7 ASN 38 HD21 0.03 0.07 -0.16 -0.04 7.03 6.93 1xwnA7 ASN 38 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 1xwnA7 PHE 39 H 0.21 0.60 -0.16 -0.55 8.34 8.44 1xwnA7 PHE 39 HA -0.03 0.01 0.42 -0.75 4.62 4.27 1xwnA7 PHE 39 HB2 -0.06 0.15 0.09 -0.04 3.15 3.28 1xwnA7 PHE 39 HB3 -0.04 0.04 0.01 -0.04 3.06 3.03 1xwnA7 PHE 39 HD2 -0.34 0.00 -0.18 -0.04 7.28 6.72 1xwnA7 PHE 39 HE2 -1.06 -0.03 -0.16 -0.04 7.38 6.09 1xwnA7 PHE 39 HZ -0.18 -0.01 -0.15 -0.04 7.32 6.93 1xwnA7 ALA 40 H 0.17 0.70 -0.04 -0.55 8.40 8.68 1xwnA7 ALA 40 HA 0.10 0.02 0.38 -0.75 4.34 4.09 1xwnA7 ALA 40 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1xwnA7 GLU 41 H 0.04 0.60 -0.12 -0.55 8.60 8.57 1xwnA7 GLU 41 HA 0.00 0.04 0.47 -0.75 4.29 4.04 1xwnA7 GLU 41 HB2 -0.05 0.21 0.24 -0.04 2.09 2.45 1xwnA7 GLU 41 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.85 1xwnA7 GLU 41 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 1xwnA7 GLU 41 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31 1xwnA7 LEU 42 H -0.01 0.56 -0.10 -0.55 8.37 8.27 1xwnA7 LEU 42 HA -0.04 0.03 0.42 -0.75 4.35 4.01 1xwnA7 LEU 42 HB2 -0.06 0.26 0.25 -0.04 1.64 2.05 1xwnA7 LEU 42 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 1xwnA7 LEU 42 HG -0.08 -0.01 0.10 -0.04 1.64 1.61 1xwnA7 LEU 42 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.89 1xwnA7 LEU 42 HD23 0.07 0.01 -0.01 -0.04 0.89 0.91 1xwnA7 ALA 43 H 0.07 0.44 -0.41 -0.55 8.40 7.95 1xwnA7 ALA 43 HA 0.22 -0.18 0.71 -0.75 4.34 4.33 1xwnA7 ALA 43 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 1xwnA7 ARG 44 H 0.07 0.56 0.09 -0.55 8.46 8.62 1xwnA7 ARG 44 HA 0.08 0.09 0.63 -0.75 4.34 4.38 1xwnA7 ARG 44 HB2 0.04 0.19 0.21 -0.04 1.90 2.29 1xwnA7 ARG 44 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 1xwnA7 ARG 44 HG2 0.02 -0.00 0.13 -0.04 1.67 1.78 1xwnA7 ARG 44 HG3 0.04 -0.03 0.11 -0.04 1.67 1.75 1xwnA7 ARG 44 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1xwnA7 ARG 44 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1xwnA7 ARG 45 H 0.04 0.73 0.06 -0.55 8.46 8.73 1xwnA7 ARG 45 HA 0.02 0.03 0.45 -0.75 4.34 4.08 1xwnA7 ARG 45 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 1xwnA7 ARG 45 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 1xwnA7 ARG 45 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 1xwnA7 ARG 45 HG3 -0.06 0.06 -0.02 -0.04 1.67 1.61 1xwnA7 ARG 45 HD2 -0.13 -0.06 -0.04 -0.04 3.22 2.95 1xwnA7 ARG 45 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 1xwnA7 GLY 46 H 0.12 0.03 -0.43 -0.55 8.43 7.61 1xwnA7 GLY 46 HA2 0.12 0.02 0.23 -0.51 4.01 3.87 1xwnA7 GLY 46 HA3 0.11 0.20 0.89 -0.51 4.01 4.70 1xwnA7 TYR 47 H 0.25 0.20 0.24 -0.55 8.29 8.43 1xwnA7 TYR 47 HA 0.02 0.23 0.85 -0.75 4.56 4.90 1xwnA7 TYR 47 HB2 0.03 -0.02 0.23 -0.04 3.06 3.26 1xwnA7 TYR 47 HB3 0.02 0.05 0.07 -0.04 2.98 3.08 1xwnA7 TYR 47 HD2 0.00 -0.00 -0.20 -0.04 7.15 6.91 1xwnA7 TYR 47 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.70 1xwnA7 TYR 48 H 0.28 0.33 0.20 -0.55 8.29 8.54 1xwnA7 TYR 48 HA 0.03 0.02 0.36 -0.75 4.56 4.21 1xwnA7 TYR 48 HB2 0.06 0.01 -0.13 -0.04 3.06 2.96 1xwnA7 TYR 48 HB3 0.10 -0.01 0.04 -0.04 2.98 3.08 1xwnA7 TYR 48 HD2 0.02 0.01 -0.19 -0.04 7.15 6.95 1xwnA7 TYR 48 HE2 0.20 -0.01 -0.15 -0.04 6.85 6.85 1xwnA7 ASN 49 H 0.21 0.09 -0.15 -0.55 8.53 8.13 1xwnA7 ASN 49 HA 0.07 -0.11 0.13 -0.75 4.76 4.09 1xwnA7 ASN 49 HB2 0.08 0.27 -0.51 -0.04 2.88 2.68 1xwnA7 ASN 49 HB3 0.15 -0.20 -0.23 -0.04 2.79 2.47 1xwnA7 ASN 49 HD21 0.09 0.10 0.06 -0.04 7.03 7.25 1xwnA7 ASN 49 HD22 0.08 0.02 0.03 -0.04 7.74 7.83 1xwnA7 GLY 50 H -0.02 0.15 0.05 -0.55 8.43 8.06 1xwnA7 GLY 50 HA2 -0.02 -0.00 0.43 -0.51 4.01 3.91 1xwnA7 GLY 50 HA3 -0.04 0.21 0.81 -0.51 4.01 4.49 1xwnA7 THR 51 H -0.13 0.34 -0.15 -0.55 8.28 7.78 1xwnA7 THR 51 HA -0.11 0.12 0.48 -0.75 4.39 4.13 1xwnA7 THR 51 HB -0.29 -0.07 -0.05 -0.04 4.32 3.87 1xwnA7 THR 51 HG23 -0.15 -0.02 0.02 -0.04 1.22 1.04 1xwnA7 LYS 52 H -0.13 0.28 0.21 -0.55 8.42 8.22 1xwnA7 LYS 52 HA -0.07 -0.06 0.67 -0.75 4.32 4.11 1xwnA7 LYS 52 HB2 0.05 0.27 0.28 -0.04 1.87 2.42 1xwnA7 LYS 52 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1xwnA7 LYS 52 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1xwnA7 LYS 52 HG3 -0.01 0.03 0.03 -0.04 1.46 1.48 1xwnA7 LYS 52 HD2 0.03 0.07 0.03 -0.04 1.69 1.78 1xwnA7 LYS 52 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1xwnA7 LYS 52 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1xwnA7 LYS 52 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1xwnA7 PHE 53 H 0.20 0.14 0.10 -0.55 8.34 8.23 1xwnA7 PHE 53 HA 0.04 0.00 0.49 -0.75 4.62 4.39 1xwnA7 PHE 53 HB2 -0.01 0.04 0.01 -0.04 3.15 3.15 1xwnA7 PHE 53 HB3 -0.07 -0.02 -0.03 -0.04 3.06 2.91 1xwnA7 PHE 53 HD2 -0.06 0.11 -0.24 -0.04 7.28 7.05 1xwnA7 PHE 53 HE2 0.01 -0.02 -0.22 -0.04 7.38 7.11 1xwnA7 PHE 53 HZ 0.20 -0.01 -0.16 -0.04 7.32 7.31 1xwnA7 HIS 54 H -0.02 0.11 0.24 -0.55 8.41 8.19 1xwnA7 HIS 54 HA 0.05 0.24 0.93 -0.75 4.63 5.09 1xwnA7 HIS 54 HB2 0.02 -0.00 0.05 -0.04 3.26 3.29 1xwnA7 HIS 54 HB3 0.00 0.11 0.00 -0.04 3.20 3.27 1xwnA7 HIS 54 HD2 -0.06 0.02 0.17 -0.04 6.97 7.06 1xwnA7 HIS 54 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 1xwnA7 ARG 55 H -0.88 0.14 0.28 -0.55 8.46 7.44 1xwnA7 ARG 55 HA -0.03 0.31 0.97 -0.75 4.34 4.84 1xwnA7 ARG 55 HB2 -0.30 -0.05 0.28 -0.04 1.90 1.79 1xwnA7 ARG 55 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.78 1xwnA7 ARG 55 HG2 0.06 0.13 -0.03 -0.04 1.67 1.80 1xwnA7 ARG 55 HG3 0.16 -0.03 0.01 -0.04 1.67 1.78 1xwnA7 ARG 55 HD2 0.03 -0.05 0.00 -0.04 3.22 3.17 1xwnA7 ARG 55 HD3 0.04 0.05 -0.00 -0.04 3.22 3.26 1xwnA7 ILE 56 H -0.02 0.36 0.09 -0.55 8.25 8.13 1xwnA7 ILE 56 HA -0.07 0.09 0.94 -0.75 4.18 4.39 1xwnA7 ILE 56 HB -0.03 0.06 0.02 -0.04 1.89 1.90 1xwnA7 ILE 56 HG12 -0.10 0.06 -0.20 -0.04 1.49 1.20 1xwnA7 ILE 56 HG13 -0.21 -0.02 -0.15 -0.04 1.21 0.80 1xwnA7 ILE 56 HG23 -0.05 0.02 -0.38 -0.04 0.93 0.48 1xwnA7 ILE 56 HD13 -0.01 0.06 -0.53 -0.04 0.88 0.36 1xwnA7 ILE 57 H -0.00 0.44 0.09 -0.55 8.25 8.23 1xwnA7 ILE 57 HA 0.04 0.19 0.93 -0.75 4.18 4.59 1xwnA7 ILE 57 HB 0.14 -0.01 0.31 -0.04 1.89 2.28 1xwnA7 ILE 57 HG12 0.06 0.08 -0.07 -0.04 1.49 1.52 1xwnA7 ILE 57 HG13 0.04 -0.07 -0.14 -0.04 1.21 1.00 1xwnA7 ILE 57 HG23 0.15 -0.04 -0.10 -0.04 0.93 0.90 1xwnA7 ILE 57 HD13 0.15 -0.01 -0.02 -0.04 0.88 0.96 1xwnA7 LYS 58 H 0.03 0.36 0.01 -0.55 8.42 8.26 1xwnA7 LYS 58 HA 0.02 0.08 0.30 -0.75 4.32 3.96 1xwnA7 LYS 58 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 1xwnA7 LYS 58 HB3 0.01 -0.11 -0.14 -0.04 1.79 1.50 1xwnA7 LYS 58 HG2 0.02 0.29 -0.17 -0.04 1.46 1.56 1xwnA7 LYS 58 HG3 0.03 -0.15 0.03 -0.04 1.46 1.33 1xwnA7 LYS 58 HD2 0.04 -0.04 -0.34 -0.04 1.69 1.31 1xwnA7 LYS 58 HD3 0.03 -0.02 -0.21 -0.04 1.68 1.44 1xwnA7 LYS 58 HE2 0.02 0.06 -0.05 -0.04 2.99 2.98 1xwnA7 LYS 58 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1xwnA7 ASP 59 H 0.08 0.05 -0.43 -0.55 8.40 7.55 1xwnA7 ASP 59 HA 0.10 0.18 0.58 -0.75 4.63 4.73 1xwnA7 ASP 59 HB2 0.07 -0.03 0.04 -0.04 2.71 2.75 1xwnA7 ASP 59 HB3 0.09 0.01 0.15 -0.04 2.70 2.91 1xwnA7 PHE 60 H 0.16 0.33 -0.74 -0.55 8.34 7.53 1xwnA7 PHE 60 HA 0.11 0.06 0.44 -0.75 4.62 4.48 1xwnA7 PHE 60 HB2 0.10 0.19 -0.13 -0.04 3.15 3.27 1xwnA7 PHE 60 HB3 0.08 -0.11 0.04 -0.04 3.06 3.03 1xwnA7 PHE 60 HD2 0.13 0.02 -0.00 -0.04 7.28 7.39 1xwnA7 PHE 60 HE2 0.18 -0.02 -0.06 -0.04 7.38 7.43 1xwnA7 PHE 60 HZ 0.24 -0.04 -0.07 -0.04 7.32 7.42 1xwnA7 MET 61 H 0.07 0.23 0.24 -0.55 8.47 8.46 1xwnA7 MET 61 HA -0.07 0.11 0.65 -0.75 4.52 4.45 1xwnA7 MET 61 HB2 0.02 -0.03 -0.18 -0.04 2.15 1.92 1xwnA7 MET 61 HB3 -0.31 0.05 -0.07 -0.04 2.03 1.66 1xwnA7 MET 61 HG2 -0.86 0.02 -0.19 -0.04 2.63 1.56 1xwnA7 MET 61 HG3 -0.94 -0.07 -0.13 -0.04 2.56 1.38 1xwnA7 MET 61 HE3 0.04 -0.01 -0.14 -0.04 2.10 1.96 1xwnA7 ILE 62 H -0.00 0.40 0.20 -0.55 8.25 8.29 1xwnA7 ILE 62 HA -0.03 0.20 1.02 -0.75 4.18 4.61 1xwnA7 ILE 62 HB -0.18 0.13 0.13 -0.04 1.89 1.93 1xwnA7 ILE 62 HG12 -0.18 0.09 0.00 -0.04 1.49 1.36 1xwnA7 ILE 62 HG13 -0.05 -0.10 0.24 -0.04 1.21 1.26 1xwnA7 ILE 62 HG23 -0.09 0.02 -0.27 -0.04 0.93 0.55 1xwnA7 ILE 62 HD13 -0.51 0.00 -0.17 -0.04 0.88 0.16 1xwnA7 GLN 63 H -0.06 0.47 0.35 -0.55 8.47 8.68 1xwnA7 GLN 63 HA 0.09 0.20 1.31 -0.75 4.36 5.21 1xwnA7 GLN 63 HB2 0.02 0.08 0.06 -0.04 2.15 2.28 1xwnA7 GLN 63 HB3 0.05 -0.07 -0.06 -0.04 2.02 1.89 1xwnA7 GLN 63 HG2 -0.21 -0.01 0.25 -0.04 2.40 2.39 1xwnA7 GLN 63 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.27 1xwnA7 GLN 63 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1xwnA7 GLN 63 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.57 1xwnA7 GLY 64 H -0.33 0.48 0.28 -0.55 8.43 8.31 1xwnA7 GLY 64 HA2 -0.10 0.10 0.95 -0.51 4.01 4.45 1xwnA7 GLY 64 HA3 -0.66 0.03 0.25 -0.51 4.01 3.12 1xwnA7 GLY 65 H -0.01 0.30 0.17 -0.55 8.43 8.34 1xwnA7 GLY 65 HA2 -0.11 0.27 0.61 -0.51 4.01 4.27 1xwnA7 GLY 65 HA3 -0.06 -0.08 0.30 -0.51 4.01 3.65 1xwnA7 ASP 66 H -0.04 0.15 0.04 -0.55 8.40 8.00 1xwnA7 ASP 66 HA -0.03 0.02 0.29 -0.75 4.63 4.15 1xwnA7 ASP 66 HB2 -0.12 -0.06 -0.28 -0.04 2.71 2.21 1xwnA7 ASP 66 HB3 -0.12 0.15 0.42 -0.04 2.70 3.10 1xwnA7 PRO 67 HA -0.13 0.13 0.38 -0.51 4.44 4.32 1xwnA7 PRO 67 HB2 0.08 0.11 -0.34 -0.04 2.28 2.09 1xwnA7 PRO 67 HB3 -0.10 -0.01 -0.04 -0.04 2.02 1.83 1xwnA7 PRO 67 HG2 0.14 0.04 -0.04 -0.04 2.03 2.13 1xwnA7 PRO 67 HG3 0.10 0.04 -0.02 -0.04 2.03 2.10 1xwnA7 PRO 67 HD2 0.03 0.04 0.06 -0.04 3.68 3.77 1xwnA7 PRO 67 HD3 -0.01 0.04 0.06 -0.04 3.65 3.69 1xwnA7 THR 68 H -0.11 0.42 -0.11 -0.55 8.28 7.93 1xwnA7 THR 68 HA -0.55 0.28 0.85 -0.75 4.39 4.21 1xwnA7 THR 68 HB -0.09 -0.00 0.01 -0.04 4.32 4.19 1xwnA7 THR 68 HG23 0.17 0.03 -0.25 -0.04 1.22 1.12 1xwnA7 GLY 69 H -0.10 0.08 0.18 -0.55 8.43 8.05 1xwnA7 GLY 69 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 1xwnA7 GLY 69 HA3 -0.10 0.20 0.51 -0.51 4.01 4.10 1xwnA7 THR 70 H -0.07 -0.06 -0.06 -0.55 8.28 7.55 1xwnA7 THR 70 HA -0.05 0.30 0.82 -0.75 4.39 4.71 1xwnA7 THR 70 HB -0.02 -0.13 0.04 -0.04 4.32 4.17 1xwnA7 THR 70 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1xwnA7 GLY 71 H -0.03 0.06 0.08 -0.55 8.43 7.99 1xwnA7 GLY 71 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 1xwnA7 GLY 71 HA3 -0.02 0.27 0.71 -0.51 4.01 4.45 1xwnA7 ARG 72 H -0.01 0.20 -0.61 -0.55 8.46 7.49 1xwnA7 ARG 72 HA -0.00 0.22 0.80 -0.75 4.34 4.60 1xwnA7 ARG 72 HB2 -0.00 0.04 0.01 -0.04 1.90 1.90 1xwnA7 ARG 72 HB3 0.00 -0.00 0.17 -0.04 1.80 1.93 1xwnA7 ARG 72 HG2 -0.00 0.05 -0.07 -0.04 1.67 1.61 1xwnA7 ARG 72 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.57 1xwnA7 ARG 72 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1xwnA7 ARG 72 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1xwnA7 GLY 73 H 0.00 0.07 -0.37 -0.55 8.43 7.58 1xwnA7 GLY 73 HA2 0.02 0.11 0.54 -0.51 4.01 4.17 1xwnA7 GLY 73 HA3 0.03 0.07 0.22 -0.51 4.01 3.83 1xwnA7 GLY 74 H 0.03 0.21 -0.06 -0.55 8.43 8.06 1xwnA7 GLY 74 HA2 0.04 0.13 0.68 -0.51 4.01 4.35 1xwnA7 GLY 74 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 1xwnA7 ALA 75 H 0.06 0.26 0.02 -0.55 8.40 8.20 1xwnA7 ALA 75 HA 0.05 0.15 0.71 -0.75 4.34 4.49 1xwnA7 ALA 75 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 1xwnA7 SER 76 H 0.07 0.61 0.23 -0.55 8.46 8.81 1xwnA7 SER 76 HA -0.03 0.20 0.81 -0.75 4.49 4.71 1xwnA7 SER 76 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1xwnA7 SER 76 HB3 0.08 0.02 -0.09 -0.04 3.93 3.91 1xwnA7 ILE 77 H -0.11 0.16 0.14 -0.55 8.25 7.89 1xwnA7 ILE 77 HA -0.14 0.13 0.44 -0.75 4.18 3.86 1xwnA7 ILE 77 HB -0.33 0.03 0.06 -0.04 1.89 1.61 1xwnA7 ILE 77 HG12 -0.23 0.02 0.12 -0.04 1.49 1.36 1xwnA7 ILE 77 HG13 -0.58 -0.06 0.00 -0.04 1.21 0.53 1xwnA7 ILE 77 HG23 -0.17 0.02 0.04 -0.04 0.93 0.77 1xwnA7 ILE 77 HD13 -0.63 0.00 -0.12 -0.04 0.88 0.09 1xwnA7 TYR 78 H -0.04 0.04 -0.29 -0.55 8.29 7.45 1xwnA7 TYR 78 HA -0.06 0.19 0.68 -0.75 4.56 4.62 1xwnA7 TYR 78 HB2 -0.25 -0.00 -0.02 -0.04 3.06 2.75 1xwnA7 TYR 78 HB3 -0.33 0.02 0.10 -0.04 2.98 2.72 1xwnA7 TYR 78 HD2 -0.15 0.02 -0.04 -0.04 7.15 6.94 1xwnA7 TYR 78 HE2 -0.05 0.11 0.01 -0.04 6.85 6.88 1xwnA7 GLY 79 H 0.04 0.30 -0.71 -0.55 8.43 7.52 1xwnA7 GLY 79 HA2 0.06 0.05 0.25 -0.51 4.01 3.87 1xwnA7 GLY 79 HA3 0.12 0.08 0.59 -0.51 4.01 4.29 1xwnA7 LYS 80 H 0.11 0.09 0.23 -0.55 8.42 8.30 1xwnA7 LYS 80 HA 0.09 0.09 0.99 -0.75 4.32 4.73 1xwnA7 LYS 80 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 1xwnA7 LYS 80 HB3 0.05 0.01 0.07 -0.04 1.79 1.88 1xwnA7 LYS 80 HG2 0.06 -0.05 0.17 -0.04 1.46 1.60 1xwnA7 LYS 80 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 1xwnA7 LYS 80 HD2 0.05 -0.07 0.02 -0.04 1.69 1.66 1xwnA7 LYS 80 HD3 0.05 0.03 0.11 -0.04 1.68 1.83 1xwnA7 LYS 80 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1xwnA7 LYS 80 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1xwnA7 GLN 81 H 0.12 0.04 0.26 -0.55 8.47 8.35 1xwnA7 GLN 81 HA -0.10 0.46 0.86 -0.75 4.36 4.82 1xwnA7 GLN 81 HB2 -0.06 0.03 0.18 -0.04 2.15 2.26 1xwnA7 GLN 81 HB3 -0.03 0.05 -0.07 -0.04 2.02 1.93 1xwnA7 GLN 81 HG2 0.01 0.00 -0.04 -0.04 2.40 2.34 1xwnA7 GLN 81 HG3 0.05 -0.12 0.11 -0.04 2.39 2.39 1xwnA7 GLN 81 HE21 0.04 -0.05 0.01 -0.04 6.97 6.92 1xwnA7 GLN 81 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 1xwnA7 PHE 82 H -0.40 0.01 0.22 -0.55 8.34 7.61 1xwnA7 PHE 82 HA 0.01 0.10 0.51 -0.75 4.62 4.48 1xwnA7 PHE 82 HB2 -0.02 -0.04 0.11 -0.04 3.15 3.16 1xwnA7 PHE 82 HB3 0.02 0.22 -0.01 -0.04 3.06 3.25 1xwnA7 PHE 82 HD2 0.02 0.23 -0.43 -0.04 7.28 7.06 1xwnA7 PHE 82 HE2 0.05 0.01 -0.21 -0.04 7.38 7.18 1xwnA7 PHE 82 HZ 0.06 0.01 -0.15 -0.04 7.32 7.19 1xwnA7 GLU 83 H 0.19 0.13 0.15 -0.55 8.60 8.52 1xwnA7 GLU 83 HA 0.02 -0.05 0.53 -0.75 4.29 4.04 1xwnA7 GLU 83 HB2 0.08 -0.02 0.20 -0.04 2.09 2.31 1xwnA7 GLU 83 HB3 0.04 0.14 0.06 -0.04 1.99 2.19 1xwnA7 GLU 83 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 1xwnA7 GLU 83 HG3 0.02 -0.01 0.12 -0.04 2.34 2.43 1xwnA7 ASP 84 H -0.00 -0.02 0.28 -0.55 8.40 8.10 1xwnA7 ASP 84 HA 0.05 0.11 0.39 -0.75 4.63 4.43 1xwnA7 ASP 84 HB2 0.04 -0.03 0.14 -0.04 2.71 2.81 1xwnA7 ASP 84 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 1xwnA7 GLU 85 H 0.09 0.13 0.10 -0.55 8.60 8.38 1xwnA7 GLU 85 HA -0.00 0.28 0.84 -0.75 4.29 4.65 1xwnA7 GLU 85 HB2 0.10 -0.01 0.16 -0.04 2.09 2.30 1xwnA7 GLU 85 HB3 0.03 0.05 0.18 -0.04 1.99 2.21 1xwnA7 GLU 85 HG2 0.15 -0.02 -0.17 -0.04 2.34 2.26 1xwnA7 GLU 85 HG3 0.13 -0.08 0.05 -0.04 2.34 2.40 1xwnA7 LEU 86 H 0.01 0.07 -0.33 -0.55 8.37 7.57 1xwnA7 LEU 86 HA 0.08 -0.04 0.44 -0.75 4.35 4.08 1xwnA7 LEU 86 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 1xwnA7 LEU 86 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.57 1xwnA7 LEU 86 HG 0.08 -0.08 -0.07 -0.04 1.64 1.53 1xwnA7 LEU 86 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 1xwnA7 LEU 86 HD23 0.04 0.03 -0.10 -0.04 0.89 0.81 1xwnA7 HIS 87 H 0.12 0.08 0.10 -0.55 8.41 8.16 1xwnA7 HIS 87 HA -0.02 0.18 0.57 -0.75 4.63 4.62 1xwnA7 HIS 87 HB2 -0.11 0.11 -0.28 -0.04 3.26 2.94 1xwnA7 HIS 87 HB3 -0.05 -0.13 0.09 -0.04 3.20 3.06 1xwnA7 HIS 87 HD2 -0.01 0.04 -0.10 -0.04 6.97 6.86 1xwnA7 HIS 87 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 1xwnA7 PRO 88 HA 0.11 0.06 0.38 -0.51 4.44 4.48 1xwnA7 PRO 88 HB2 0.07 0.03 0.22 -0.04 2.28 2.56 1xwnA7 PRO 88 HB3 0.06 0.06 0.09 -0.04 2.02 2.19 1xwnA7 PRO 88 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1xwnA7 PRO 88 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1xwnA7 PRO 88 HD2 0.13 0.13 0.09 -0.04 3.68 3.99 1xwnA7 PRO 88 HD3 0.03 0.12 -0.01 -0.04 3.65 3.76 1xwnA7 ASP 89 H 0.06 0.28 0.47 -0.55 8.40 8.66 1xwnA7 ASP 89 HA -0.00 0.17 0.77 -0.75 4.63 4.81 1xwnA7 ASP 89 HB2 -0.09 -0.00 -0.28 -0.04 2.71 2.29 1xwnA7 ASP 89 HB3 -0.11 -0.06 0.01 -0.04 2.70 2.50 1xwnA7 LEU 90 H -0.06 0.12 0.25 -0.55 8.37 8.14 1xwnA7 LEU 90 HA -0.11 0.11 0.68 -0.75 4.35 4.27 1xwnA7 LEU 90 HB2 -0.30 -0.02 0.11 -0.04 1.64 1.38 1xwnA7 LEU 90 HB3 -0.31 0.06 0.08 -0.04 1.64 1.43 1xwnA7 LEU 90 HG -0.22 0.03 -0.02 -0.04 1.64 1.40 1xwnA7 LEU 90 HD13 -0.25 -0.01 0.08 -0.04 0.93 0.70 1xwnA7 LEU 90 HD23 -0.65 -0.01 0.00 -0.04 0.89 0.19 1xwnA7 LYS 91 H -0.12 0.11 0.18 -0.55 8.42 8.05 1xwnA7 LYS 91 HA 0.12 0.20 0.73 -0.75 4.32 4.62 1xwnA7 LYS 91 HB2 -0.00 0.07 0.03 -0.04 1.87 1.93 1xwnA7 LYS 91 HB3 -0.03 -0.04 0.00 -0.04 1.79 1.68 1xwnA7 LYS 91 HG2 0.04 -0.04 -0.18 -0.04 1.46 1.24 1xwnA7 LYS 91 HG3 0.08 0.05 0.03 -0.04 1.46 1.58 1xwnA7 LYS 91 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1xwnA7 LYS 91 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1xwnA7 LYS 91 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1xwnA7 LYS 91 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1xwnA7 PHE 92 H 0.32 0.22 0.05 -0.55 8.34 8.39 1xwnA7 PHE 92 HA -0.04 0.15 0.88 -0.75 4.62 4.85 1xwnA7 PHE 92 HB2 -0.01 0.04 0.17 -0.04 3.15 3.30 1xwnA7 PHE 92 HB3 -0.02 0.01 0.00 -0.04 3.06 3.02 1xwnA7 PHE 92 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.13 1xwnA7 PHE 92 HE2 0.04 0.06 -0.19 -0.04 7.38 7.25 1xwnA7 PHE 92 HZ 0.05 -0.08 -0.08 -0.04 7.32 7.17 1xwnA7 THR 93 H -0.03 0.26 -0.07 -0.55 8.28 7.89 1xwnA7 THR 93 HA -0.02 0.08 0.32 -0.75 4.39 4.01 1xwnA7 THR 93 HB -0.03 0.03 0.00 -0.04 4.32 4.28 1xwnA7 THR 93 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.15 1xwnA7 GLY 94 H 0.00 0.05 -0.43 -0.55 8.43 7.51 1xwnA7 GLY 94 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 1xwnA7 GLY 94 HA3 -0.05 0.03 0.77 -0.51 4.01 4.26 1xwnA7 ALA 95 H -0.03 0.04 -0.60 -0.55 8.40 7.26 1xwnA7 ALA 95 HA -0.03 0.18 0.62 -0.75 4.34 4.37 1xwnA7 ALA 95 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1xwnA7 GLY 96 H -0.04 0.58 0.37 -0.55 8.43 8.79 1xwnA7 GLY 96 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 1xwnA7 GLY 96 HA3 -0.06 0.14 0.62 -0.51 4.01 4.20 1xwnA7 ILE 97 H -0.08 0.42 0.07 -0.55 8.25 8.11 1xwnA7 ILE 97 HA -0.14 0.11 0.96 -0.75 4.18 4.36 1xwnA7 ILE 97 HB -0.05 -0.01 0.02 -0.04 1.89 1.81 1xwnA7 ILE 97 HG12 -0.06 0.00 -0.82 -0.04 1.49 0.57 1xwnA7 ILE 97 HG13 -0.05 -0.31 -0.14 -0.04 1.21 0.67 1xwnA7 ILE 97 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 1xwnA7 ILE 97 HD13 -0.10 0.07 -0.05 -0.04 0.88 0.76 1xwnA7 LEU 98 H -0.22 0.31 0.17 -0.55 8.37 8.07 1xwnA7 LEU 98 HA -0.12 0.20 0.79 -0.75 4.35 4.46 1xwnA7 LEU 98 HB2 -0.47 -0.05 -0.46 -0.04 1.64 0.61 1xwnA7 LEU 98 HB3 -1.01 -0.03 -0.15 -0.04 1.64 0.40 1xwnA7 LEU 98 HG -0.06 -0.05 -0.29 -0.04 1.64 1.20 1xwnA7 LEU 98 HD13 -0.20 0.02 -0.26 -0.04 0.93 0.44 1xwnA7 LEU 98 HD23 0.27 0.03 -0.23 -0.04 0.89 0.91 1xwnA7 ALA 99 H -0.24 0.49 0.27 -0.55 8.40 8.37 1xwnA7 ALA 99 HA 0.21 -0.09 1.02 -0.75 4.34 4.73 1xwnA7 ALA 99 HB3 0.15 -0.02 -0.16 -0.04 1.41 1.33 1xwnA7 MET 100 H 0.41 0.20 -0.15 -0.55 8.47 8.38 1xwnA7 MET 100 HA 0.28 0.03 0.64 -0.75 4.52 4.71 1xwnA7 MET 100 HB2 0.27 0.10 -0.00 -0.04 2.15 2.49 1xwnA7 MET 100 HB3 0.19 -0.05 0.01 -0.04 2.03 2.15 1xwnA7 MET 100 HG2 0.02 0.11 0.02 -0.04 2.63 2.73 1xwnA7 MET 100 HG3 -0.24 -0.06 -0.07 -0.04 2.56 2.15 1xwnA7 MET 100 HE3 0.13 0.01 -0.08 -0.04 2.10 2.12 1xwnA7 ALA 101 H 0.31 0.22 0.31 -0.55 8.40 8.69 1xwnA7 ALA 101 HA 0.33 0.09 0.65 -0.75 4.34 4.65 1xwnA7 ALA 101 HB3 0.12 -0.01 -0.04 -0.04 1.41 1.44 1xwnA7 ASN 102 H 0.18 0.26 0.17 -0.55 8.53 8.60 1xwnA7 ASN 102 HA 0.02 0.03 0.77 -0.75 4.76 4.84 1xwnA7 ASN 102 HB2 -0.03 0.19 0.04 -0.04 2.88 3.04 1xwnA7 ASN 102 HB3 0.02 0.00 -0.19 -0.04 2.79 2.58 1xwnA7 ASN 102 HD21 -0.01 0.30 -0.13 -0.04 7.03 7.14 1xwnA7 ASN 102 HD22 0.01 0.00 -0.22 -0.04 7.74 7.49 1xwnA7 ALA 103 H -0.02 0.41 0.31 -0.55 8.40 8.56 1xwnA7 ALA 103 HA 0.02 0.10 0.64 -0.75 4.34 4.34 1xwnA7 ALA 103 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.42 1xwnA7 GLY 104 H -0.02 0.30 0.16 -0.55 8.43 8.32 1xwnA7 GLY 104 HA2 -0.01 0.15 0.51 -0.51 4.01 4.15 1xwnA7 GLY 104 HA3 -0.02 0.06 0.25 -0.51 4.01 3.80 1xwnA7 PRO 105 HA -0.02 -0.02 0.41 -0.51 4.44 4.30 1xwnA7 PRO 105 HB2 -0.01 0.04 0.10 -0.04 2.28 2.37 1xwnA7 PRO 105 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1xwnA7 PRO 105 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1xwnA7 PRO 105 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1xwnA7 PRO 105 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 1xwnA7 PRO 105 HD3 -0.01 0.16 0.19 -0.04 3.65 3.94 1xwnA7 ASP 106 H -0.03 0.09 0.26 -0.55 8.40 8.17 1xwnA7 ASP 106 HA -0.04 -0.24 0.49 -0.75 4.63 4.08 1xwnA7 ASP 106 HB2 -0.01 0.19 -0.22 -0.04 2.71 2.63 1xwnA7 ASP 106 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 1xwnA7 THR 107 H -0.08 0.23 -0.11 -0.55 8.28 7.77 1xwnA7 THR 107 HA -0.15 0.05 0.81 -0.75 4.39 4.35 1xwnA7 THR 107 HB -0.05 -0.16 0.03 -0.04 4.32 4.11 1xwnA7 THR 107 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.07 1xwnA7 ASN 108 H -0.56 0.12 0.19 -0.55 8.53 7.73 1xwnA7 ASN 108 HA -0.16 0.05 1.02 -0.75 4.76 4.92 1xwnA7 ASN 108 HB2 -1.13 0.04 -0.00 -0.04 2.88 1.74 1xwnA7 ASN 108 HB3 -0.24 0.06 0.02 -0.04 2.79 2.58 1xwnA7 ASN 108 HD21 0.06 -0.05 -0.19 -0.04 7.03 6.80 1xwnA7 ASN 108 HD22 0.04 0.07 -0.03 -0.04 7.74 7.78 1xwnA7 GLY 109 H -0.03 0.10 0.09 -0.55 8.43 8.04 1xwnA7 GLY 109 HA2 0.06 0.38 0.86 -0.51 4.01 4.80 1xwnA7 GLY 109 HA3 0.02 -0.07 0.36 -0.51 4.01 3.82 1xwnA7 SER 110 H 0.04 0.09 0.10 -0.55 8.46 8.15 1xwnA7 SER 110 HA 0.06 0.21 0.63 -0.75 4.49 4.64 1xwnA7 SER 110 HB2 0.03 -0.08 0.03 -0.04 3.95 3.89 1xwnA7 SER 110 HB3 -0.01 0.04 0.16 -0.04 3.93 4.08 1xwnA7 GLN 111 H 0.08 0.09 0.10 -0.55 8.47 8.19 1xwnA7 GLN 111 HA 0.01 0.35 1.03 -0.75 4.36 5.00 1xwnA7 GLN 111 HB2 0.02 -0.09 -0.05 -0.04 2.15 1.99 1xwnA7 GLN 111 HB3 0.06 0.01 -0.10 -0.04 2.02 1.96 1xwnA7 GLN 111 HG2 -0.06 0.05 -0.23 -0.04 2.40 2.11 1xwnA7 GLN 111 HG3 0.03 -0.03 -0.16 -0.04 2.39 2.19 1xwnA7 GLN 111 HE21 0.10 0.01 -0.40 -0.04 6.97 6.64 1xwnA7 GLN 111 HE22 0.03 0.01 -0.19 -0.04 7.69 7.50 1xwnA7 PHE 112 H -0.24 0.36 0.20 -0.55 8.34 8.11 1xwnA7 PHE 112 HA 0.26 -0.02 0.66 -0.75 4.62 4.76 1xwnA7 PHE 112 HB2 0.31 0.06 0.05 -0.04 3.15 3.53 1xwnA7 PHE 112 HB3 0.07 0.07 -0.17 -0.04 3.06 2.99 1xwnA7 PHE 112 HD2 0.19 -0.03 -0.38 -0.04 7.28 7.02 1xwnA7 PHE 112 HE2 0.31 0.00 -0.14 -0.04 7.38 7.52 1xwnA7 PHE 112 HZ 0.57 -0.01 -0.14 -0.04 7.32 7.70 1xwnA7 PHE 113 H 0.41 0.49 0.27 -0.55 8.34 8.97 1xwnA7 PHE 113 HA 0.10 0.25 1.01 -0.75 4.62 5.22 1xwnA7 PHE 113 HB2 -0.06 0.01 -0.23 -0.04 3.15 2.83 1xwnA7 PHE 113 HB3 -0.05 -0.02 -0.27 -0.04 3.06 2.69 1xwnA7 PHE 113 HD2 -0.10 -0.06 -0.14 -0.04 7.28 6.93 1xwnA7 PHE 113 HE2 -0.07 0.02 -0.17 -0.04 7.38 7.11 1xwnA7 PHE 113 HZ 0.12 -0.00 -0.10 -0.04 7.32 7.29 1xwnA7 VAL 114 H 0.16 0.69 0.31 -0.55 8.24 8.85 1xwnA7 VAL 114 HA -0.07 0.25 0.93 -0.75 4.13 4.49 1xwnA7 VAL 114 HB 0.04 0.01 0.14 -0.04 2.12 2.26 1xwnA7 VAL 114 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 1xwnA7 VAL 114 HG23 0.27 -0.02 -0.17 -0.04 0.95 0.99 1xwnA7 THR 115 H -0.16 0.50 0.28 -0.55 8.28 8.35 1xwnA7 THR 115 HA -0.08 0.06 0.77 -0.75 4.39 4.39 1xwnA7 THR 115 HB -0.03 0.34 0.12 -0.04 4.32 4.71 1xwnA7 THR 115 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 1xwnA7 LEU 116 H -0.04 0.29 0.44 -0.55 8.37 8.52 1xwnA7 LEU 116 HA -0.03 -0.19 1.08 -0.75 4.35 4.46 1xwnA7 LEU 116 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.62 1xwnA7 LEU 116 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 1xwnA7 LEU 116 HG 0.01 0.11 0.07 -0.04 1.64 1.78 1xwnA7 LEU 116 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 1xwnA7 LEU 116 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1xwnA7 ALA 117 H 0.02 0.15 0.27 -0.55 8.40 8.29 1xwnA7 ALA 117 HA 0.03 0.16 0.77 -0.75 4.34 4.54 1xwnA7 ALA 117 HB3 0.12 0.00 -0.01 -0.04 1.41 1.49 1xwnA7 PRO 118 HA -0.07 0.24 0.53 -0.51 4.44 4.63 1xwnA7 PRO 118 HB2 -0.08 -0.03 0.07 -0.04 2.28 2.19 1xwnA7 PRO 118 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 1xwnA7 PRO 118 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 1xwnA7 PRO 118 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1xwnA7 PRO 118 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 1xwnA7 PRO 118 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 1xwnA7 THR 119 H -0.18 0.30 0.08 -0.55 8.28 7.94 1xwnA7 THR 119 HA -1.24 0.05 0.70 -0.75 4.39 3.15 1xwnA7 THR 119 HB -0.59 -0.15 0.02 -0.04 4.32 3.56 1xwnA7 THR 119 HG23 0.09 0.06 -0.13 -0.04 1.22 1.19 1xwnA7 GLN 120 H -0.61 0.18 0.11 -0.55 8.47 7.60 1xwnA7 GLN 120 HA -0.11 0.28 0.79 -0.75 4.36 4.57 1xwnA7 GLN 120 HB2 -0.11 -0.00 0.10 -0.04 2.15 2.10 1xwnA7 GLN 120 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1xwnA7 GLN 120 HG2 -0.01 0.00 -0.00 -0.04 2.40 2.35 1xwnA7 GLN 120 HG3 -0.08 0.03 -0.06 -0.04 2.39 2.25 1xwnA7 GLN 120 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.90 1xwnA7 GLN 120 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1xwnA7 TRP 121 H -0.54 0.07 0.02 -0.55 7.97 6.97 1xwnA7 TRP 121 HA 0.01 0.13 0.37 -0.75 4.62 4.39 1xwnA7 TRP 121 HB2 0.00 0.06 0.02 -0.04 3.23 3.27 1xwnA7 TRP 121 HB3 0.01 0.02 0.10 -0.04 3.23 3.32 1xwnA7 TRP 121 HD1 0.05 0.05 -0.33 -0.04 7.22 6.95 1xwnA7 TRP 121 HE1 0.04 0.04 -0.05 -0.04 10.20 10.19 1xwnA7 TRP 121 HE3 0.02 -0.01 0.05 -0.04 7.59 7.61 1xwnA7 TRP 121 HZ2 -0.01 0.06 0.02 -0.04 7.44 7.46 1xwnA7 TRP 121 HZ3 0.02 0.01 0.04 -0.04 7.13 7.16 1xwnA7 TRP 121 HH2 0.02 0.06 0.05 -0.04 7.19 7.27 1xwnA7 LEU 122 H -0.17 0.08 -0.59 -0.55 8.37 7.14 1xwnA7 LEU 122 HA 0.19 0.15 0.52 -0.75 4.35 4.45 1xwnA7 LEU 122 HB2 0.24 -0.06 0.08 -0.04 1.64 1.86 1xwnA7 LEU 122 HB3 0.45 0.01 -0.03 -0.04 1.64 2.03 1xwnA7 LEU 122 HG -0.06 0.17 -0.13 -0.04 1.64 1.59 1xwnA7 LEU 122 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 1xwnA7 LEU 122 HD23 0.31 -0.01 -0.04 -0.04 0.89 1.11 1xwnA7 ASP 123 H -0.05 0.45 -0.51 -0.55 8.40 7.74 1xwnA7 ASP 123 HA -0.68 -0.01 0.42 -0.75 4.63 3.61 1xwnA7 ASP 123 HB2 0.03 -0.04 0.23 -0.04 2.71 2.89 1xwnA7 ASP 123 HB3 0.01 0.12 0.25 -0.04 2.70 3.04 1xwnA7 GLY 124 H -0.36 0.29 0.36 -0.55 8.43 8.17 1xwnA7 GLY 124 HA2 -0.04 -0.03 0.26 -0.51 4.01 3.68 1xwnA7 GLY 124 HA3 -0.04 0.17 0.60 -0.51 4.01 4.23 1xwnA7 LYS 125 H -0.11 0.39 0.02 -0.55 8.42 8.17 1xwnA7 LYS 125 HA -0.12 0.07 0.46 -0.75 4.32 3.97 1xwnA7 LYS 125 HB2 -0.18 -0.00 0.19 -0.04 1.87 1.84 1xwnA7 LYS 125 HB3 -0.38 -0.01 0.00 -0.04 1.79 1.35 1xwnA7 LYS 125 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.33 1xwnA7 LYS 125 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1xwnA7 LYS 125 HD2 -0.12 -0.00 -0.00 -0.04 1.69 1.52 1xwnA7 LYS 125 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 1xwnA7 LYS 125 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 1xwnA7 LYS 125 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1xwnA7 HIS 126 H -0.06 0.15 0.07 -0.55 8.41 8.03 1xwnA7 HIS 126 HA 0.10 0.16 0.83 -0.75 4.63 4.97 1xwnA7 HIS 126 HB2 0.41 -0.03 -0.04 -0.04 3.26 3.56 1xwnA7 HIS 126 HB3 0.49 0.10 -0.12 -0.04 3.20 3.62 1xwnA7 HIS 126 HD2 0.05 -0.06 0.02 -0.04 6.97 6.95 1xwnA7 HIS 126 HE1 -0.19 0.01 -0.07 -0.04 7.75 7.46 1xwnA7 THR 127 H 0.29 0.26 0.16 -0.55 8.28 8.44 1xwnA7 THR 127 HA 0.24 0.06 0.60 -0.75 4.39 4.53 1xwnA7 THR 127 HB 0.20 0.18 0.11 -0.04 4.32 4.76 1xwnA7 THR 127 HG23 0.14 -0.02 -0.20 -0.04 1.22 1.09 1xwnA7 ILE 128 H 0.24 0.10 0.17 -0.55 8.25 8.21 1xwnA7 ILE 128 HA 0.20 0.12 0.71 -0.75 4.18 4.46 1xwnA7 ILE 128 HB -0.07 0.04 0.09 -0.04 1.89 1.91 1xwnA7 ILE 128 HG12 -0.24 -0.06 0.10 -0.04 1.49 1.25 1xwnA7 ILE 128 HG13 -0.19 0.13 0.12 -0.04 1.21 1.24 1xwnA7 ILE 128 HG23 -0.18 0.00 -0.05 -0.04 0.93 0.67 1xwnA7 ILE 128 HD13 -0.68 -0.00 -0.07 -0.04 0.88 0.09 1xwnA7 PHE 129 H -0.03 0.24 0.32 -0.55 8.34 8.32 1xwnA7 PHE 129 HA 0.08 0.03 0.46 -0.75 4.62 4.44 1xwnA7 PHE 129 HB2 0.10 -0.01 0.13 -0.04 3.15 3.33 1xwnA7 PHE 129 HB3 0.10 -0.02 -0.41 -0.04 3.06 2.69 1xwnA7 PHE 129 HD2 0.03 -0.10 -0.50 -0.04 7.28 6.67 1xwnA7 PHE 129 HE2 -0.32 -0.01 -0.28 -0.04 7.38 6.72 1xwnA7 PHE 129 HZ -0.65 0.01 -0.23 -0.04 7.32 6.41 1xwnA7 GLY 130 H -0.67 0.68 0.40 -0.55 8.43 8.30 1xwnA7 GLY 130 HA2 -0.23 0.03 0.74 -0.51 4.01 4.04 1xwnA7 GLY 130 HA3 -0.90 0.11 0.43 -0.51 4.01 3.13 1xwnA7 ARG 131 H -0.34 0.62 0.38 -0.55 8.46 8.56 1xwnA7 ARG 131 HA -0.20 -0.01 0.93 -0.75 4.34 4.30 1xwnA7 ARG 131 HB2 -0.23 -0.03 0.02 -0.04 1.90 1.62 1xwnA7 ARG 131 HB3 -0.15 0.02 0.04 -0.04 1.80 1.67 1xwnA7 ARG 131 HG2 -0.12 0.04 0.24 -0.04 1.67 1.79 1xwnA7 ARG 131 HG3 -0.01 -0.01 -0.12 -0.04 1.67 1.48 1xwnA7 ARG 131 HD2 -0.09 0.09 0.06 -0.04 3.22 3.24 1xwnA7 ARG 131 HD3 -0.05 0.01 0.03 -0.04 3.22 3.17 1xwnA7 VAL 132 H -0.13 0.48 0.08 -0.55 8.24 8.12 1xwnA7 VAL 132 HA -0.14 0.15 0.97 -0.75 4.13 4.36 1xwnA7 VAL 132 HB -0.08 -0.13 -0.13 -0.04 2.12 1.75 1xwnA7 VAL 132 HG13 -0.09 0.04 -0.35 -0.04 0.97 0.53 1xwnA7 VAL 132 HG23 -0.08 0.05 -0.11 -0.04 0.95 0.77 1xwnA7 CYS 133 H -0.12 0.19 0.13 -0.55 8.50 8.15 1xwnA7 CYS 133 HA -0.07 0.21 0.78 -0.75 4.58 4.75 1xwnA7 CYS 133 HB2 -0.09 -0.02 0.15 -0.04 2.97 2.97 1xwnA7 CYS 133 HB3 -0.07 0.05 0.01 -0.04 2.97 2.93 1xwnA7 GLN 134 H -0.10 0.23 0.13 -0.55 8.47 8.19 1xwnA7 GLN 134 HA -0.05 0.18 0.97 -0.75 4.36 4.70 1xwnA7 GLN 134 HB2 -0.09 0.01 0.22 -0.04 2.15 2.24 1xwnA7 GLN 134 HB3 -0.07 0.02 0.19 -0.04 2.02 2.12 1xwnA7 GLN 134 HG2 -0.03 0.03 0.04 -0.04 2.40 2.40 1xwnA7 GLN 134 HG3 -0.04 0.03 -0.12 -0.04 2.39 2.22 1xwnA7 GLN 134 HE21 -0.06 -0.10 -0.01 -0.04 6.97 6.76 1xwnA7 GLN 134 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 1xwnA7 GLY 135 H -0.05 0.15 -0.02 -0.55 8.43 7.96 1xwnA7 GLY 135 HA2 -0.04 0.17 0.42 -0.51 4.01 4.05 1xwnA7 GLY 135 HA3 -0.06 0.13 0.39 -0.51 4.01 3.96 1xwnA7 ILE 136 H -0.05 0.20 -0.05 -0.55 8.25 7.79 1xwnA7 ILE 136 HA -0.04 0.07 0.31 -0.75 4.18 3.77 1xwnA7 ILE 136 HB -0.05 0.14 0.13 -0.04 1.89 2.07 1xwnA7 ILE 136 HG12 -0.03 -0.01 -0.15 -0.04 1.49 1.27 1xwnA7 ILE 136 HG13 -0.04 -0.04 0.07 -0.04 1.21 1.17 1xwnA7 ILE 136 HG23 -0.03 -0.02 0.04 -0.04 0.93 0.87 1xwnA7 ILE 136 HD13 -0.03 0.04 -0.09 -0.04 0.88 0.76 1xwnA7 GLY 137 H -0.03 0.04 -0.33 -0.55 8.43 7.57 1xwnA7 GLY 137 HA2 -0.02 0.10 0.36 -0.51 4.01 3.94 1xwnA7 GLY 137 HA3 -0.02 0.08 0.25 -0.51 4.01 3.81 1xwnA7 MET 138 H -0.02 0.31 -0.27 -0.55 8.47 7.95 1xwnA7 MET 138 HA -0.01 0.09 0.43 -0.75 4.52 4.27 1xwnA7 MET 138 HB2 -0.00 0.01 0.00 -0.04 2.15 2.11 1xwnA7 MET 138 HB3 -0.01 0.10 -0.01 -0.04 2.03 2.07 1xwnA7 MET 138 HG2 -0.00 -0.03 -0.12 -0.04 2.63 2.44 1xwnA7 MET 138 HG3 0.01 -0.03 -0.20 -0.04 2.56 2.30 1xwnA7 MET 138 HE3 -0.02 -0.03 -0.25 -0.04 2.10 1.76 1xwnA7 VAL 139 H -0.03 0.29 -0.23 -0.55 8.24 7.72 1xwnA7 VAL 139 HA -0.11 0.07 0.37 -0.75 4.13 3.71 1xwnA7 VAL 139 HB -0.05 0.10 0.01 -0.04 2.12 2.15 1xwnA7 VAL 139 HG13 -0.10 -0.01 -0.05 -0.04 0.97 0.77 1xwnA7 VAL 139 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.73 1xwnA7 ASN 140 H -0.03 0.40 -0.28 -0.55 8.53 8.06 1xwnA7 ASN 140 HA -0.03 0.07 0.47 -0.75 4.76 4.52 1xwnA7 ASN 140 HB2 -0.02 0.10 0.11 -0.04 2.88 3.03 1xwnA7 ASN 140 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.75 1xwnA7 ASN 140 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1xwnA7 ASN 140 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.65 1xwnA7 ARG 141 H -0.03 0.39 -0.17 -0.55 8.46 8.10 1xwnA7 ARG 141 HA -0.01 0.03 0.45 -0.75 4.34 4.05 1xwnA7 ARG 141 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.87 1xwnA7 ARG 141 HB3 -0.01 0.03 0.11 -0.04 1.80 1.88 1xwnA7 ARG 141 HG2 -0.01 -0.03 0.16 -0.04 1.67 1.74 1xwnA7 ARG 141 HG3 -0.02 0.15 0.06 -0.04 1.67 1.82 1xwnA7 ARG 141 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 1xwnA7 ARG 141 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1xwnA7 VAL 142 H -0.05 0.29 -0.46 -0.55 8.24 7.47 1xwnA7 VAL 142 HA -0.04 0.04 0.28 -0.75 4.13 3.65 1xwnA7 VAL 142 HB -0.14 0.09 -0.06 -0.04 2.12 1.97 1xwnA7 VAL 142 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 1xwnA7 VAL 142 HG23 -0.11 -0.02 0.02 -0.04 0.95 0.80 1xwnA7 GLY 143 H -0.04 0.23 -0.55 -0.55 8.43 7.51 1xwnA7 GLY 143 HA2 -0.02 0.16 0.60 -0.51 4.01 4.24 1xwnA7 GLY 143 HA3 -0.02 -0.09 0.14 -0.51 4.01 3.53 1xwnA7 MET 144 H -0.01 0.25 -0.06 -0.55 8.47 8.10 1xwnA7 MET 144 HA 0.00 -0.01 0.39 -0.75 4.52 4.15 1xwnA7 MET 144 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.26 1xwnA7 MET 144 HB3 0.00 -0.05 0.01 -0.04 2.03 1.96 1xwnA7 MET 144 HG2 -0.00 0.16 0.05 -0.04 2.63 2.80 1xwnA7 MET 144 HG3 -0.00 -0.07 -0.06 -0.04 2.56 2.39 1xwnA7 MET 144 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1xwnA7 VAL 145 H -0.01 0.33 -0.39 -0.55 8.24 7.62 1xwnA7 VAL 145 HA 0.00 -0.01 0.34 -0.75 4.13 3.71 1xwnA7 VAL 145 HB 0.00 -0.14 0.10 -0.04 2.12 2.05 1xwnA7 VAL 145 HG13 -0.00 -0.02 0.00 -0.04 0.97 0.91 1xwnA7 VAL 145 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1xwnA7 GLU 146 H 0.00 0.03 0.13 -0.55 8.60 8.22 1xwnA7 GLU 146 HA 0.01 0.07 0.47 -0.75 4.29 4.07 1xwnA7 GLU 146 HB2 0.01 -0.03 0.18 -0.04 2.09 2.20 1xwnA7 GLU 146 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 1xwnA7 GLU 146 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 1xwnA7 GLU 146 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1xwnA7 THR 147 H 0.01 0.16 0.28 -0.55 8.28 8.18 1xwnA7 THR 147 HA 0.01 -0.05 1.01 -0.75 4.39 4.61 1xwnA7 THR 147 HB 0.01 -0.11 0.06 -0.04 4.32 4.24 1xwnA7 THR 147 HG23 0.00 0.09 -0.04 -0.04 1.22 1.24 1xwnA7 ASN 148 H 0.01 0.17 0.13 -0.55 8.53 8.30 1xwnA7 ASN 148 HA 0.01 0.17 0.59 -0.75 4.76 4.78 1xwnA7 ASN 148 HB2 0.02 -0.04 0.34 -0.04 2.88 3.15 1xwnA7 ASN 148 HB3 0.01 -0.12 0.14 -0.04 2.79 2.78 1xwnA7 ASN 148 HD21 0.01 0.11 -0.04 -0.04 7.03 7.07 1xwnA7 ASN 148 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1xwnA7 SER 149 H 0.01 0.17 0.12 -0.55 8.46 8.21 1xwnA7 SER 149 HA 0.01 0.21 0.63 -0.75 4.49 4.59 1xwnA7 SER 149 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 1xwnA7 SER 149 HB3 0.01 0.01 0.24 -0.04 3.93 4.15 1xwnA7 GLN 150 H 0.01 0.26 -0.75 -0.55 8.47 7.45 1xwnA7 GLN 150 HA 0.01 0.11 0.41 -0.75 4.36 4.14 1xwnA7 GLN 150 HB2 0.02 0.03 -0.04 -0.04 2.15 2.12 1xwnA7 GLN 150 HB3 0.01 0.19 0.13 -0.04 2.02 2.30 1xwnA7 GLN 150 HG2 0.01 -0.21 -0.41 -0.04 2.40 1.76 1xwnA7 GLN 150 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.26 1xwnA7 GLN 150 HE21 0.02 0.01 -0.07 -0.04 6.97 6.88 1xwnA7 GLN 150 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1xwnA7 ASP 151 H 0.02 0.04 0.02 -0.55 8.40 7.93 1xwnA7 ASP 151 HA 0.02 0.12 0.36 -0.75 4.63 4.37 1xwnA7 ASP 151 HB2 0.03 -0.03 -0.38 -0.04 2.71 2.29 1xwnA7 ASP 151 HB3 0.03 0.00 0.26 -0.04 2.70 2.95 1xwnA7 ARG 152 H 0.02 -0.05 0.13 -0.55 8.46 8.01 1xwnA7 ARG 152 HA 0.03 0.43 1.06 -0.75 4.34 5.11 1xwnA7 ARG 152 HB2 0.02 -0.15 0.02 -0.04 1.90 1.75 1xwnA7 ARG 152 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 1xwnA7 ARG 152 HG2 0.03 0.16 0.02 -0.04 1.67 1.84 1xwnA7 ARG 152 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1xwnA7 ARG 152 HD2 0.02 -0.10 -0.00 -0.04 3.22 3.09 1xwnA7 ARG 152 HD3 0.02 0.06 -0.02 -0.04 3.22 3.23 1xwnA7 PRO 153 HA 0.01 0.04 0.47 -0.51 4.44 4.45 1xwnA7 PRO 153 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 1xwnA7 PRO 153 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1xwnA7 PRO 153 HG2 0.03 0.01 -0.06 -0.04 2.03 1.97 1xwnA7 PRO 153 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 1xwnA7 PRO 153 HD2 0.04 0.16 0.20 -0.04 3.68 4.04 1xwnA7 PRO 153 HD3 0.02 0.24 0.06 -0.04 3.65 3.93 1xwnA7 VAL 154 H 0.01 0.39 0.44 -0.55 8.24 8.54 1xwnA7 VAL 154 HA 0.01 0.02 0.41 -0.75 4.13 3.82 1xwnA7 VAL 154 HB 0.01 0.05 0.03 -0.04 2.12 2.17 1xwnA7 VAL 154 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1xwnA7 VAL 154 HG23 0.01 -0.05 -0.29 -0.04 0.95 0.57 1xwnA7 ASP 155 H 0.01 0.08 -0.20 -0.55 8.40 7.73 1xwnA7 ASP 155 HA 0.01 0.07 0.43 -0.75 4.63 4.39 1xwnA7 ASP 155 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 1xwnA7 ASP 155 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 1xwnA7 ASP 156 H 0.02 0.12 0.07 -0.55 8.40 8.07 1xwnA7 ASP 156 HA 0.03 0.26 0.92 -0.75 4.63 5.08 1xwnA7 ASP 156 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1xwnA7 ASP 156 HB3 0.02 -0.04 -0.04 -0.04 2.70 2.61 1xwnA7 VAL 157 H 0.05 0.33 0.03 -0.55 8.24 8.10 1xwnA7 VAL 157 HA 0.07 0.10 0.95 -0.75 4.13 4.49 1xwnA7 VAL 157 HB 0.04 0.05 -0.12 -0.04 2.12 2.05 1xwnA7 VAL 157 HG13 0.11 0.00 0.04 -0.04 0.97 1.08 1xwnA7 VAL 157 HG23 0.16 -0.03 -0.07 -0.04 0.95 0.97 1xwnA7 LYS 158 H 0.07 0.10 0.18 -0.55 8.42 8.22 1xwnA7 LYS 158 HA 0.04 0.15 0.86 -0.75 4.32 4.62 1xwnA7 LYS 158 HB2 0.00 0.26 0.11 -0.04 1.87 2.20 1xwnA7 LYS 158 HB3 0.02 0.04 -0.19 -0.04 1.79 1.62 1xwnA7 LYS 158 HG2 0.04 -0.22 -0.11 -0.04 1.46 1.13 1xwnA7 LYS 158 HG3 0.02 0.11 -0.18 -0.04 1.46 1.37 1xwnA7 LYS 158 HD2 0.01 0.09 -0.11 -0.04 1.69 1.64 1xwnA7 LYS 158 HD3 0.03 -0.07 -0.27 -0.04 1.68 1.32 1xwnA7 LYS 158 HE2 0.03 -0.06 -0.10 -0.04 2.99 2.81 1xwnA7 LYS 158 HE3 0.02 0.04 -0.08 -0.04 2.99 2.92 1xwnA7 ILE 159 H -0.02 0.85 0.23 -0.55 8.25 8.75 1xwnA7 ILE 159 HA 0.07 -0.02 1.02 -0.75 4.18 4.49 1xwnA7 ILE 159 HB -0.08 -0.01 0.05 -0.04 1.89 1.82 1xwnA7 ILE 159 HG12 0.03 -0.01 -0.21 -0.04 1.49 1.26 1xwnA7 ILE 159 HG13 -0.03 -0.15 -0.43 -0.04 1.21 0.56 1xwnA7 ILE 159 HG23 0.16 -0.04 -0.21 -0.04 0.93 0.80 1xwnA7 ILE 159 HD13 -0.50 0.06 -0.27 -0.04 0.88 0.12 1xwnA7 ILE 160 H 0.07 0.25 0.31 -0.55 8.25 8.33 1xwnA7 ILE 160 HA 0.04 0.24 0.93 -0.75 4.18 4.63 1xwnA7 ILE 160 HB 0.05 0.02 -0.01 -0.04 1.89 1.91 1xwnA7 ILE 160 HG12 0.07 0.25 0.15 -0.04 1.49 1.92 1xwnA7 ILE 160 HG13 0.06 -0.01 -0.09 -0.04 1.21 1.12 1xwnA7 ILE 160 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1xwnA7 ILE 160 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.72 1xwnA7 LYS 161 H 0.10 0.28 0.28 -0.55 8.42 8.53 1xwnA7 LYS 161 HA 0.14 0.17 0.62 -0.75 4.32 4.50 1xwnA7 LYS 161 HB2 0.25 -0.02 0.01 -0.04 1.87 2.08 1xwnA7 LYS 161 HB3 0.14 0.15 -0.04 -0.04 1.79 2.00 1xwnA7 LYS 161 HG2 0.10 0.14 0.16 -0.04 1.46 1.83 1xwnA7 LYS 161 HG3 0.18 -0.05 -0.05 -0.04 1.46 1.50 1xwnA7 LYS 161 HD2 0.10 0.09 -0.18 -0.04 1.69 1.67 1xwnA7 LYS 161 HD3 0.08 -0.02 -0.12 -0.04 1.68 1.58 1xwnA7 LYS 161 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.95 1xwnA7 LYS 161 HE3 0.16 -0.02 -0.05 -0.04 2.99 3.03 1xwnA7 ALA 162 H 0.20 0.31 0.07 -0.55 8.40 8.43 1xwnA7 ALA 162 HA -0.00 0.05 0.77 -0.75 4.34 4.40 1xwnA7 ALA 162 HB3 0.21 0.01 -0.05 -0.04 1.41 1.54 1xwnA7 TYR 163 H -0.36 0.36 0.25 -0.55 8.29 7.99 1xwnA7 TYR 163 HA 0.03 0.19 0.78 -0.75 4.56 4.80 1xwnA7 TYR 163 HB2 0.01 0.10 0.11 -0.04 3.06 3.24 1xwnA7 TYR 163 HB3 0.03 0.05 -0.09 -0.04 2.98 2.93 1xwnA7 TYR 163 HD2 0.02 0.12 -0.26 -0.04 7.15 6.99 1xwnA7 TYR 163 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.65 1xwnA7 PRO 164 HA 0.05 -0.04 0.68 -0.51 4.44 4.62 1xwnA7 PRO 164 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.25 1xwnA7 PRO 164 HB3 0.01 0.13 0.15 -0.04 2.02 2.28 1xwnA7 PRO 164 HG2 0.03 0.06 0.10 -0.04 2.03 2.17 1xwnA7 PRO 164 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1xwnA7 PRO 164 HD2 0.13 0.11 0.24 -0.04 3.68 4.12 1xwnA7 PRO 164 HD3 0.13 0.17 0.28 -0.04 3.65 4.18 1xwnA7 SER 165 H 0.08 0.30 0.03 -0.55 8.46 8.32 1xwnA7 SER 165 HA 0.06 0.03 0.42 -0.75 4.49 4.25 1xwnA7 SER 165 HB2 0.08 0.07 -0.15 -0.04 3.95 3.91 1xwnA7 SER 165 HB3 0.11 0.08 0.07 -0.04 3.93 4.15 1xwnA7 GLY 166 H 0.02 0.13 0.00 -0.55 8.43 8.04 1xwnA7 GLY 166 HA2 0.03 0.19 0.68 -0.51 4.01 4.40 1xwnA7 GLY 166 HA3 -0.00 0.07 0.16 -0.51 4.01 3.73