============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 32.807 28.317 1.669 -99.200 -91.000 PHE 26 1.000 27.984 26.485 0.580 -99.200 -91.000 TYR 29 0.840 22.931 29.738 -2.424 -99.200 -91.000 TYR 30 0.840 29.751 32.581 -8.634 -99.200 -91.000 TRP 36 1.040 17.696 31.872 -11.753 -99.200 -91.000 TRP6 36 1.020 15.332 31.832 -11.760 -99.200 -91.000 TYR 52 0.840 32.339 29.728 -3.079 -99.200 -91.000 HIS 55 0.900 25.885 37.658 -0.890 -99.200 -91.000 PHE 56 1.000 27.755 30.750 -1.691 -99.200 -91.000 TYR 57 0.840 33.914 32.409 6.945 -99.200 -91.000 PHE 64 1.000 32.003 30.311 11.811 -99.200 -91.000 TYR 65 0.840 29.840 33.658 16.756 -99.200 -91.000 PHE 68 1.000 22.001 27.231 12.861 -99.200 -91.000 PHE 83 1.000 23.110 34.439 -0.023 -99.200 -91.000 PHE 92 1.000 25.365 22.926 10.931 -99.200 -91.000 HIS 94 0.900 20.176 19.034 11.613 -99.200 -91.000 HIS 96 0.900 12.335 19.106 8.815 -99.200 -91.000 PHE 109 1.000 18.023 32.512 -6.668 -99.200 -91.000 PHE 124 1.000 12.491 27.759 -0.733 -99.200 -91.000 HIS 126 0.900 4.332 36.674 -3.155 -99.200 -91.000 PHE 132 1.000 5.396 32.592 7.264 -99.200 -91.000 TYR 142 0.840 8.930 28.557 11.273 -99.200 -91.000 PHE 170 1.000 15.616 38.396 15.806 -99.200 -91.000 HIS 199 0.900 28.069 35.403 20.290 -99.200 -91.000 PHE 201 1.000 31.406 37.652 13.572 -99.200 -91.000 TYR 225 0.840 3.579 44.717 19.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdzA1 ASN 0 HA -0.05 -0.09 -0.00 -0.75 4.76 3.86 1xdzA1 ASN 0 HB2 -0.04 0.01 -0.01 -0.04 2.88 2.79 1xdzA1 ASN 0 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.69 1xdzA1 ASN 0 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1xdzA1 ASN 0 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.60 1xdzA1 MET 1 H -0.06 0.41 0.03 -0.55 8.47 8.30 1xdzA1 MET 1 HA -0.05 0.08 0.79 -0.75 4.52 4.59 1xdzA1 MET 1 HB2 -0.05 0.04 -0.03 -0.04 2.15 2.07 1xdzA1 MET 1 HB3 -0.00 -0.01 0.12 -0.04 2.03 2.09 1xdzA1 MET 1 HG2 0.10 0.02 -0.20 -0.04 2.63 2.50 1xdzA1 MET 1 HG3 -0.02 -0.04 -0.13 -0.04 2.56 2.33 1xdzA1 MET 1 HE3 -0.56 0.02 -0.14 -0.04 2.10 1.38 1xdzA1 ASN 2 H -0.05 0.16 0.11 -0.55 8.53 8.20 1xdzA1 ASN 2 HA -0.16 0.19 0.72 -0.75 4.76 4.75 1xdzA1 ASN 2 HB2 -0.08 -0.06 0.17 -0.04 2.88 2.87 1xdzA1 ASN 2 HB3 -0.07 0.12 0.07 -0.04 2.79 2.86 1xdzA1 ASN 2 HD21 -0.03 0.06 0.02 -0.04 7.03 7.05 1xdzA1 ASN 2 HD22 -0.04 0.08 0.03 -0.04 7.74 7.77 1xdzA1 ILE 3 H -0.16 0.19 0.15 -0.55 8.25 7.88 1xdzA1 ILE 3 HA -0.13 0.13 0.34 -0.75 4.18 3.77 1xdzA1 ILE 3 HB -0.06 -0.01 0.12 -0.04 1.89 1.90 1xdzA1 ILE 3 HG12 -0.29 -0.07 0.10 -0.04 1.49 1.19 1xdzA1 ILE 3 HG13 -0.14 0.07 0.04 -0.04 1.21 1.14 1xdzA1 ILE 3 HG23 0.06 0.03 -0.07 -0.04 0.93 0.90 1xdzA1 ILE 3 HD13 -0.62 0.02 -0.02 -0.04 0.88 0.23 1xdzA1 GLU 4 H -0.02 0.08 -0.12 -0.55 8.60 8.00 1xdzA1 GLU 4 HA 0.03 0.13 0.42 -0.75 4.29 4.12 1xdzA1 GLU 4 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 1xdzA1 GLU 4 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 1xdzA1 GLU 4 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1xdzA1 GLU 4 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 1xdzA1 GLU 5 H 0.01 0.03 -0.29 -0.55 8.60 7.80 1xdzA1 GLU 5 HA -0.00 0.10 0.45 -0.75 4.29 4.08 1xdzA1 GLU 5 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.15 1xdzA1 GLU 5 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 1xdzA1 GLU 5 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 1xdzA1 GLU 5 HG3 -0.02 -0.10 0.02 -0.04 2.34 2.20 1xdzA1 PHE 6 H 0.17 0.50 -0.21 -0.55 8.34 8.24 1xdzA1 PHE 6 HA 0.06 0.05 0.39 -0.75 4.62 4.37 1xdzA1 PHE 6 HB2 0.07 0.01 -0.03 -0.04 3.15 3.15 1xdzA1 PHE 6 HB3 0.04 0.09 0.15 -0.04 3.06 3.29 1xdzA1 PHE 6 HD2 0.18 -0.00 -0.06 -0.04 7.28 7.36 1xdzA1 PHE 6 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 1xdzA1 PHE 6 HZ -1.19 0.04 -0.10 -0.04 7.32 6.02 1xdzA1 THR 7 H 0.17 0.63 -0.02 -0.55 8.28 8.51 1xdzA1 THR 7 HA -0.09 0.04 0.41 -0.75 4.39 3.99 1xdzA1 THR 7 HB 0.05 -0.00 0.16 -0.04 4.32 4.48 1xdzA1 THR 7 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1xdzA1 SER 8 H 0.01 0.68 -0.07 -0.55 8.46 8.54 1xdzA1 SER 8 HA -0.02 0.04 0.46 -0.75 4.49 4.21 1xdzA1 SER 8 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 1xdzA1 SER 8 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.96 1xdzA1 GLY 9 H -0.00 0.59 -0.16 -0.55 8.43 8.31 1xdzA1 GLY 9 HA2 0.01 -0.01 0.43 -0.51 4.01 3.93 1xdzA1 GLY 9 HA3 0.06 0.07 0.32 -0.51 4.01 3.94 1xdzA1 LEU 10 H -0.04 0.47 -0.17 -0.55 8.37 8.09 1xdzA1 LEU 10 HA 0.03 0.04 0.43 -0.75 4.35 4.10 1xdzA1 LEU 10 HB2 -0.16 0.08 0.17 -0.04 1.64 1.69 1xdzA1 LEU 10 HB3 -0.07 0.01 0.04 -0.04 1.64 1.57 1xdzA1 LEU 10 HG -0.26 0.13 0.07 -0.04 1.64 1.54 1xdzA1 LEU 10 HD13 -0.69 -0.04 -0.09 -0.04 0.93 0.07 1xdzA1 LEU 10 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1xdzA1 ALA 11 H -0.05 0.42 -0.09 -0.55 8.40 8.14 1xdzA1 ALA 11 HA -0.04 0.01 0.23 -0.75 4.34 3.78 1xdzA1 ALA 11 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 1xdzA1 GLU 12 H -0.06 0.51 -0.23 -0.55 8.60 8.27 1xdzA1 GLU 12 HA -0.07 -0.02 0.38 -0.75 4.29 3.83 1xdzA1 GLU 12 HB2 -0.09 0.24 0.11 -0.04 2.09 2.31 1xdzA1 GLU 12 HB3 -0.10 -0.05 0.02 -0.04 1.99 1.82 1xdzA1 GLU 12 HG2 -0.05 -0.07 0.04 -0.04 2.34 2.23 1xdzA1 GLU 12 HG3 -0.04 0.14 0.08 -0.04 2.34 2.47 1xdzA1 LYS 13 H -0.18 0.35 -0.52 -0.55 8.42 7.51 1xdzA1 LYS 13 HA -0.31 0.13 0.78 -0.75 4.32 4.16 1xdzA1 LYS 13 HB2 -0.55 0.05 0.08 -0.04 1.87 1.41 1xdzA1 LYS 13 HB3 -1.00 -0.02 0.14 -0.04 1.79 0.87 1xdzA1 LYS 13 HG2 -0.49 0.06 -0.07 -0.04 1.46 0.91 1xdzA1 LYS 13 HG3 -1.87 -0.07 -0.03 -0.04 1.46 -0.54 1xdzA1 LYS 13 HD2 -0.92 0.03 0.03 -0.04 1.69 0.79 1xdzA1 LYS 13 HD3 -0.44 0.05 -0.09 -0.04 1.68 1.16 1xdzA1 LYS 13 HE2 -0.65 -0.03 -0.04 -0.04 2.99 2.24 1xdzA1 LYS 13 HE3 -0.33 -0.02 -0.03 -0.04 2.99 2.57 1xdzA1 GLY 14 H -0.09 0.41 -0.31 -0.55 8.43 7.90 1xdzA1 GLY 14 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.71 1xdzA1 GLY 14 HA3 -0.02 0.10 0.51 -0.51 4.01 4.09 1xdzA1 ILE 15 H -0.04 0.58 -0.11 -0.55 8.25 8.13 1xdzA1 ILE 15 HA -0.04 0.16 0.88 -0.75 4.18 4.44 1xdzA1 ILE 15 HB 0.03 -0.01 -0.01 -0.04 1.89 1.86 1xdzA1 ILE 15 HG12 0.04 0.02 -0.10 -0.04 1.49 1.42 1xdzA1 ILE 15 HG13 0.13 0.07 -0.50 -0.04 1.21 0.87 1xdzA1 ILE 15 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.59 1xdzA1 ILE 15 HD13 0.32 -0.01 -0.14 -0.04 0.88 1.01 1xdzA1 SER 16 H -0.05 0.27 0.03 -0.55 8.46 8.16 1xdzA1 SER 16 HA -0.03 0.10 0.76 -0.75 4.49 4.56 1xdzA1 SER 16 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 1xdzA1 SER 16 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.83 1xdzA1 LEU 17 H -0.01 0.15 0.11 -0.55 8.37 8.07 1xdzA1 LEU 17 HA 0.01 0.13 0.54 -0.75 4.35 4.28 1xdzA1 LEU 17 HB2 0.08 -0.05 0.06 -0.04 1.64 1.68 1xdzA1 LEU 17 HB3 0.13 -0.03 -0.04 -0.04 1.64 1.65 1xdzA1 LEU 17 HG -0.03 0.07 -0.07 -0.04 1.64 1.57 1xdzA1 LEU 17 HD13 0.16 -0.02 -0.13 -0.04 0.93 0.91 1xdzA1 LEU 17 HD23 0.08 0.02 -0.19 -0.04 0.89 0.77 1xdzA1 SER 18 H 0.02 0.15 0.21 -0.55 8.46 8.29 1xdzA1 SER 18 HA 0.02 0.21 0.62 -0.75 4.49 4.59 1xdzA1 SER 18 HB2 0.01 0.03 0.19 -0.04 3.95 4.13 1xdzA1 SER 18 HB3 -0.00 0.16 0.16 -0.04 3.93 4.22 1xdzA1 PRO 19 HA 0.05 0.07 0.53 -0.51 4.44 4.58 1xdzA1 PRO 19 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 1xdzA1 PRO 19 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1xdzA1 PRO 19 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 1xdzA1 PRO 19 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1xdzA1 PRO 19 HD2 0.02 0.11 0.24 -0.04 3.68 4.00 1xdzA1 PRO 19 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 1xdzA1 ARG 20 H 0.02 0.15 -0.16 -0.55 8.46 7.91 1xdzA1 ARG 20 HA 0.01 0.09 0.43 -0.75 4.34 4.12 1xdzA1 ARG 20 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1xdzA1 ARG 20 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1xdzA1 ARG 20 HG2 -0.04 0.04 -0.28 -0.04 1.67 1.35 1xdzA1 ARG 20 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1xdzA1 ARG 20 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.16 1xdzA1 ARG 20 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1xdzA1 GLN 21 H 0.02 0.05 -0.21 -0.55 8.47 7.79 1xdzA1 GLN 21 HA -0.06 0.15 0.37 -0.75 4.36 4.06 1xdzA1 GLN 21 HB2 0.06 -0.08 0.14 -0.04 2.15 2.23 1xdzA1 GLN 21 HB3 0.10 0.03 -0.06 -0.04 2.02 2.05 1xdzA1 GLN 21 HG2 -0.05 0.29 0.03 -0.04 2.40 2.63 1xdzA1 GLN 21 HG3 -0.02 -0.12 0.07 -0.04 2.39 2.27 1xdzA1 GLN 21 HE21 -0.12 0.09 0.11 -0.04 6.97 7.01 1xdzA1 GLN 21 HE22 -0.08 0.60 0.22 -0.04 7.69 8.39 1xdzA1 LEU 22 H 0.12 0.50 -0.22 -0.55 8.37 8.22 1xdzA1 LEU 22 HA 0.38 0.01 0.45 -0.75 4.35 4.44 1xdzA1 LEU 22 HB2 0.12 0.10 0.11 -0.04 1.64 1.94 1xdzA1 LEU 22 HB3 0.18 -0.07 0.00 -0.04 1.64 1.71 1xdzA1 LEU 22 HG 0.19 0.02 -0.09 -0.04 1.64 1.72 1xdzA1 LEU 22 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.86 1xdzA1 LEU 22 HD23 0.32 -0.02 -0.02 -0.04 0.89 1.13 1xdzA1 GLU 23 H 0.08 0.57 -0.12 -0.55 8.60 8.58 1xdzA1 GLU 23 HA 0.11 -0.04 0.47 -0.75 4.29 4.08 1xdzA1 GLU 23 HB2 0.04 0.13 0.19 -0.04 2.09 2.40 1xdzA1 GLU 23 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 1xdzA1 GLU 23 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 1xdzA1 GLU 23 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 1xdzA1 GLN 24 H -0.01 0.57 -0.20 -0.55 8.47 8.27 1xdzA1 GLN 24 HA -0.07 0.03 0.43 -0.75 4.36 4.00 1xdzA1 GLN 24 HB2 -0.25 0.13 0.19 -0.04 2.15 2.18 1xdzA1 GLN 24 HB3 -0.29 -0.06 0.02 -0.04 2.02 1.65 1xdzA1 GLN 24 HG2 -0.11 0.04 0.08 -0.04 2.40 2.37 1xdzA1 GLN 24 HG3 -0.07 0.09 0.06 -0.04 2.39 2.43 1xdzA1 GLN 24 HE21 -0.10 -0.03 -0.05 -0.04 6.97 6.75 1xdzA1 GLN 24 HE22 -0.10 0.55 0.07 -0.04 7.69 8.16 1xdzA1 PHE 25 H 0.01 0.48 -0.17 -0.55 8.34 8.11 1xdzA1 PHE 25 HA -0.26 0.03 0.50 -0.75 4.62 4.14 1xdzA1 PHE 25 HB2 0.05 0.10 0.13 -0.04 3.15 3.39 1xdzA1 PHE 25 HB3 -0.52 -0.11 0.01 -0.04 3.06 2.40 1xdzA1 PHE 25 HD2 -0.93 -0.02 -0.04 -0.04 7.28 6.25 1xdzA1 PHE 25 HE2 -0.12 -0.03 -0.07 -0.04 7.38 7.13 1xdzA1 PHE 25 HZ 0.04 0.14 0.01 -0.04 7.32 7.47 1xdzA1 GLU 26 H 0.24 0.49 -0.18 -0.55 8.60 8.60 1xdzA1 GLU 26 HA 0.41 -0.04 0.47 -0.75 4.29 4.38 1xdzA1 GLU 26 HB2 0.17 0.18 0.18 -0.04 2.09 2.58 1xdzA1 GLU 26 HB3 0.20 -0.06 0.03 -0.04 1.99 2.12 1xdzA1 GLU 26 HG2 0.27 0.10 0.06 -0.04 2.34 2.73 1xdzA1 GLU 26 HG3 0.15 -0.01 -0.00 -0.04 2.34 2.43 1xdzA1 LEU 27 H 0.14 0.63 -0.11 -0.55 8.37 8.48 1xdzA1 LEU 27 HA 0.14 -0.02 0.45 -0.75 4.35 4.17 1xdzA1 LEU 27 HB2 0.03 0.16 0.12 -0.04 1.64 1.91 1xdzA1 LEU 27 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.53 1xdzA1 LEU 27 HG 0.07 -0.01 0.04 -0.04 1.64 1.70 1xdzA1 LEU 27 HD13 0.00 0.02 -0.10 -0.04 0.93 0.82 1xdzA1 LEU 27 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1xdzA1 TYR 28 H 0.20 0.62 -0.14 -0.55 8.29 8.42 1xdzA1 TYR 28 HA 0.06 0.01 0.41 -0.75 4.56 4.29 1xdzA1 TYR 28 HB2 -0.13 0.24 0.13 -0.04 3.06 3.26 1xdzA1 TYR 28 HB3 0.11 0.05 0.11 -0.04 2.98 3.20 1xdzA1 TYR 28 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 1xdzA1 TYR 28 HE2 0.07 -0.00 -0.12 -0.04 6.85 6.75 1xdzA1 TYR 29 H 0.56 0.59 -0.21 -0.55 8.29 8.69 1xdzA1 TYR 29 HA 0.31 -0.03 0.36 -0.75 4.56 4.45 1xdzA1 TYR 29 HB2 0.34 -0.02 0.10 -0.04 3.06 3.43 1xdzA1 TYR 29 HB3 0.32 0.16 0.20 -0.04 2.98 3.61 1xdzA1 TYR 29 HD2 0.10 0.03 -0.03 -0.04 7.15 7.20 1xdzA1 TYR 29 HE2 0.06 0.04 -0.13 -0.04 6.85 6.78 1xdzA1 ASP 30 H 0.29 0.64 -0.03 -0.55 8.40 8.75 1xdzA1 ASP 30 HA -0.09 -0.04 0.43 -0.75 4.63 4.17 1xdzA1 ASP 30 HB2 0.14 0.13 0.19 -0.04 2.71 3.13 1xdzA1 ASP 30 HB3 0.10 -0.05 -0.01 -0.04 2.70 2.71 1xdzA1 MET 31 H 0.17 0.72 -0.11 -0.55 8.47 8.70 1xdzA1 MET 31 HA 0.29 -0.01 0.46 -0.75 4.52 4.51 1xdzA1 MET 31 HB2 0.12 0.07 0.08 -0.04 2.15 2.38 1xdzA1 MET 31 HB3 0.11 -0.07 0.03 -0.04 2.03 2.06 1xdzA1 MET 31 HG2 0.13 -0.10 0.01 -0.04 2.63 2.63 1xdzA1 MET 31 HG3 0.08 0.49 0.10 -0.04 2.56 3.19 1xdzA1 MET 31 HE3 -0.02 -0.02 -0.11 -0.04 2.10 1.91 1xdzA1 LEU 32 H 0.27 0.67 -0.10 -0.55 8.37 8.66 1xdzA1 LEU 32 HA 0.04 -0.01 0.40 -0.75 4.35 4.02 1xdzA1 LEU 32 HB2 0.46 0.07 0.10 -0.04 1.64 2.23 1xdzA1 LEU 32 HB3 0.17 0.08 0.18 -0.04 1.64 2.03 1xdzA1 LEU 32 HG 0.04 -0.03 -0.21 -0.04 1.64 1.40 1xdzA1 LEU 32 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1xdzA1 LEU 32 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 1xdzA1 VAL 33 H -0.12 0.62 -0.04 -0.55 8.24 8.15 1xdzA1 VAL 33 HA -0.04 0.02 0.40 -0.75 4.13 3.75 1xdzA1 VAL 33 HB -0.10 -0.06 0.05 -0.04 2.12 1.97 1xdzA1 VAL 33 HG13 -0.31 0.01 0.08 -0.04 0.97 0.71 1xdzA1 VAL 33 HG23 -0.30 0.07 0.08 -0.04 0.95 0.75 1xdzA1 GLU 34 H 0.06 0.53 -0.15 -0.55 8.60 8.49 1xdzA1 GLU 34 HA 0.00 0.02 0.48 -0.75 4.29 4.04 1xdzA1 GLU 34 HB2 0.07 0.05 0.14 -0.04 2.09 2.31 1xdzA1 GLU 34 HB3 0.26 0.07 0.18 -0.04 1.99 2.45 1xdzA1 GLU 34 HG2 -0.12 -0.03 -0.15 -0.04 2.34 1.99 1xdzA1 GLU 34 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 1xdzA1 TRP 35 H 0.42 0.70 -0.01 -0.55 7.97 8.53 1xdzA1 TRP 35 HA -0.04 0.01 0.51 -0.75 4.62 4.34 1xdzA1 TRP 35 HB2 -0.24 0.17 0.15 -0.04 3.23 3.27 1xdzA1 TRP 35 HB3 -0.19 -0.08 0.06 -0.04 3.23 2.98 1xdzA1 TRP 35 HD1 0.11 0.15 0.13 -0.04 7.22 7.57 1xdzA1 TRP 35 HE1 0.06 -0.01 -0.01 -0.04 10.20 10.19 1xdzA1 TRP 35 HE3 0.04 -0.01 0.02 -0.04 7.59 7.59 1xdzA1 TRP 35 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1xdzA1 TRP 35 HZ3 0.03 -0.02 -0.06 -0.04 7.13 7.03 1xdzA1 TRP 35 HH2 -0.00 -0.01 -0.08 -0.04 7.19 7.06 1xdzA1 ASN 36 H 0.03 0.41 -0.35 -0.55 8.53 8.08 1xdzA1 ASN 36 HA -0.04 0.25 0.58 -0.75 4.76 4.79 1xdzA1 ASN 36 HB2 -0.04 0.06 0.14 -0.04 2.88 3.00 1xdzA1 ASN 36 HB3 -0.01 0.11 0.10 -0.04 2.79 2.94 1xdzA1 ASN 36 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1xdzA1 ASN 36 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 1xdzA1 GLU 37 H -0.02 0.35 -0.44 -0.55 8.60 7.94 1xdzA1 GLU 37 HA -0.03 0.02 0.57 -0.75 4.29 4.10 1xdzA1 GLU 37 HB2 -0.07 0.14 0.12 -0.04 2.09 2.24 1xdzA1 GLU 37 HB3 -0.05 -0.09 0.03 -0.04 1.99 1.84 1xdzA1 GLU 37 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.22 1xdzA1 GLU 37 HG3 -0.02 0.21 0.12 -0.04 2.34 2.61 1xdzA1 LYS 38 H -0.07 0.20 -0.17 -0.55 8.42 7.83 1xdzA1 LYS 38 HA -0.08 0.04 0.58 -0.75 4.32 4.10 1xdzA1 LYS 38 HB2 -0.15 0.13 0.22 -0.04 1.87 2.04 1xdzA1 LYS 38 HB3 -0.12 -0.08 0.00 -0.04 1.79 1.56 1xdzA1 LYS 38 HG2 -0.21 -0.04 0.03 -0.04 1.46 1.19 1xdzA1 LYS 38 HG3 -0.20 -0.01 -0.01 -0.04 1.46 1.21 1xdzA1 LYS 38 HD2 -0.49 -0.02 -0.01 -0.04 1.69 1.13 1xdzA1 LYS 38 HD3 -0.69 0.03 0.04 -0.04 1.68 1.02 1xdzA1 LYS 38 HE2 -0.56 0.00 0.01 -0.04 2.99 2.40 1xdzA1 LYS 38 HE3 -0.45 -0.03 -0.00 -0.04 2.99 2.47 1xdzA1 ILE 39 H -0.00 0.67 0.12 -0.55 8.25 8.49 1xdzA1 ILE 39 HA -0.01 0.13 0.76 -0.75 4.18 4.31 1xdzA1 ILE 39 HB 0.01 -0.03 -0.06 -0.04 1.89 1.77 1xdzA1 ILE 39 HG12 0.13 0.00 -0.05 -0.04 1.49 1.53 1xdzA1 ILE 39 HG13 0.01 0.04 -0.23 -0.04 1.21 1.00 1xdzA1 ILE 39 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.71 1xdzA1 ILE 39 HD13 0.10 -0.03 -0.20 -0.04 0.88 0.72 1xdzA1 ASN 40 H -0.01 0.08 0.08 -0.55 8.53 8.14 1xdzA1 ASN 40 HA -0.01 0.10 0.54 -0.75 4.76 4.63 1xdzA1 ASN 40 HB2 -0.00 0.04 0.09 -0.04 2.88 2.97 1xdzA1 ASN 40 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 1xdzA1 ASN 40 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.90 1xdzA1 ASN 40 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1xdzA1 LEU 41 H -0.04 0.10 0.29 -0.55 8.37 8.17 1xdzA1 LEU 41 HA -0.08 0.17 0.81 -0.75 4.35 4.50 1xdzA1 LEU 41 HB2 -0.17 0.08 0.04 -0.04 1.64 1.55 1xdzA1 LEU 41 HB3 -0.26 -0.05 -0.03 -0.04 1.64 1.26 1xdzA1 LEU 41 HG -0.18 0.03 -0.48 -0.04 1.64 0.97 1xdzA1 LEU 41 HD13 -0.95 -0.01 -0.13 -0.04 0.93 -0.20 1xdzA1 LEU 41 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.56 1xdzA1 THR 42 H -0.00 0.16 0.21 -0.55 8.28 8.09 1xdzA1 THR 42 HA 0.09 0.11 0.75 -0.75 4.39 4.58 1xdzA1 THR 42 HB 0.07 0.09 -0.18 -0.04 4.32 4.26 1xdzA1 THR 42 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1xdzA1 SER 43 H 0.11 0.17 0.13 -0.55 8.46 8.32 1xdzA1 SER 43 HA 0.03 0.17 0.63 -0.75 4.49 4.56 1xdzA1 SER 43 HB2 0.03 0.00 0.02 -0.04 3.95 3.97 1xdzA1 SER 43 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 1xdzA1 ILE 44 H 0.11 0.09 -0.24 -0.55 8.25 7.66 1xdzA1 ILE 44 HA 0.00 0.12 0.75 -0.75 4.18 4.30 1xdzA1 ILE 44 HB -0.10 -0.00 -0.00 -0.04 1.89 1.75 1xdzA1 ILE 44 HG12 -0.05 -0.09 -0.30 -0.04 1.49 1.01 1xdzA1 ILE 44 HG13 -0.17 0.05 -0.11 -0.04 1.21 0.95 1xdzA1 ILE 44 HG23 -0.12 0.01 -0.30 -0.04 0.93 0.49 1xdzA1 ILE 44 HD13 -0.05 0.04 -0.05 -0.04 0.88 0.78 1xdzA1 THR 45 H 0.03 0.02 0.14 -0.55 8.28 7.93 1xdzA1 THR 45 HA 0.11 0.27 0.94 -0.75 4.39 4.95 1xdzA1 THR 45 HB 0.06 0.01 0.03 -0.04 4.32 4.37 1xdzA1 THR 45 HG23 0.03 0.02 -0.26 -0.04 1.22 0.97 1xdzA1 GLU 46 H 0.04 -0.02 0.12 -0.55 8.60 8.19 1xdzA1 GLU 46 HA 0.09 0.14 0.55 -0.75 4.29 4.31 1xdzA1 GLU 46 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.09 1xdzA1 GLU 46 HB3 -0.00 0.01 0.09 -0.04 1.99 2.04 1xdzA1 GLU 46 HG2 0.02 -0.08 0.11 -0.04 2.34 2.35 1xdzA1 GLU 46 HG3 -0.00 0.07 0.06 -0.04 2.34 2.43 1xdzA1 LYS 47 H -0.01 0.19 0.19 -0.55 8.42 8.24 1xdzA1 LYS 47 HA -0.57 0.14 0.23 -0.75 4.32 3.35 1xdzA1 LYS 47 HB2 -0.43 0.09 0.16 -0.04 1.87 1.66 1xdzA1 LYS 47 HB3 -0.25 -0.06 0.16 -0.04 1.79 1.60 1xdzA1 LYS 47 HG2 -0.41 -0.02 -0.14 -0.04 1.46 0.86 1xdzA1 LYS 47 HG3 -1.12 0.03 0.04 -0.04 1.46 0.36 1xdzA1 LYS 47 HD2 -0.28 0.06 0.03 -0.04 1.69 1.45 1xdzA1 LYS 47 HD3 -0.21 -0.02 0.02 -0.04 1.68 1.44 1xdzA1 LYS 47 HE2 -0.37 -0.05 -0.03 -0.04 2.99 2.50 1xdzA1 LYS 47 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1xdzA1 LYS 48 H -0.12 0.09 -0.08 -0.55 8.42 7.76 1xdzA1 LYS 48 HA -0.14 0.22 0.39 -0.75 4.32 4.04 1xdzA1 LYS 48 HB2 -0.08 0.00 -0.02 -0.04 1.87 1.73 1xdzA1 LYS 48 HB3 -0.09 -0.06 -0.15 -0.04 1.79 1.44 1xdzA1 LYS 48 HG2 -0.17 0.07 -0.10 -0.04 1.46 1.22 1xdzA1 LYS 48 HG3 -0.13 -0.08 0.00 -0.04 1.46 1.21 1xdzA1 LYS 48 HD2 -0.08 -0.00 -0.32 -0.04 1.69 1.24 1xdzA1 LYS 48 HD3 -0.08 -0.01 -0.08 -0.04 1.68 1.47 1xdzA1 LYS 48 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 1xdzA1 LYS 48 HE3 -0.06 0.04 -0.11 -0.04 2.99 2.82 1xdzA1 GLU 49 H -0.07 0.04 -0.37 -0.55 8.60 7.65 1xdzA1 GLU 49 HA -0.09 0.17 0.56 -0.75 4.29 4.18 1xdzA1 GLU 49 HB2 -0.06 0.07 0.06 -0.04 2.09 2.11 1xdzA1 GLU 49 HB3 -0.10 -0.00 -0.02 -0.04 1.99 1.82 1xdzA1 GLU 49 HG2 -0.06 0.13 0.00 -0.04 2.34 2.38 1xdzA1 GLU 49 HG3 -0.05 -0.10 0.00 -0.04 2.34 2.15 1xdzA1 VAL 50 H -0.10 0.58 -0.16 -0.55 8.24 8.01 1xdzA1 VAL 50 HA -0.35 0.00 0.41 -0.75 4.13 3.44 1xdzA1 VAL 50 HB -0.10 0.12 0.04 -0.04 2.12 2.14 1xdzA1 VAL 50 HG13 -0.59 -0.01 -0.16 -0.04 0.97 0.17 1xdzA1 VAL 50 HG23 0.13 0.03 -0.24 -0.04 0.95 0.82 1xdzA1 TYR 51 H -0.07 0.63 -0.06 -0.55 8.29 8.24 1xdzA1 TYR 51 HA -0.46 -0.01 0.47 -0.75 4.56 3.81 1xdzA1 TYR 51 HB2 -0.26 0.14 0.15 -0.04 3.06 3.04 1xdzA1 TYR 51 HB3 -0.34 -0.02 -0.05 -0.04 2.98 2.53 1xdzA1 TYR 51 HD2 -1.11 0.11 -0.01 -0.04 7.15 6.10 1xdzA1 TYR 51 HE2 -0.25 0.01 -0.04 -0.04 6.85 6.52 1xdzA1 LEU 52 H -0.07 0.44 -0.23 -0.55 8.37 7.96 1xdzA1 LEU 52 HA 0.08 0.04 0.49 -0.75 4.35 4.21 1xdzA1 LEU 52 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.62 1xdzA1 LEU 52 HB3 -0.07 0.09 0.21 -0.04 1.64 1.83 1xdzA1 LEU 52 HG -0.01 -0.01 -0.27 -0.04 1.64 1.30 1xdzA1 LEU 52 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.77 1xdzA1 LEU 52 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1xdzA1 LYS 53 H -0.21 0.70 0.05 -0.55 8.42 8.42 1xdzA1 LYS 53 HA -0.09 0.10 0.31 -0.75 4.32 3.89 1xdzA1 LYS 53 HB2 -0.40 0.07 0.05 -0.04 1.87 1.55 1xdzA1 LYS 53 HB3 -0.29 -0.03 0.04 -0.04 1.79 1.47 1xdzA1 LYS 53 HG2 -0.09 -0.00 -0.06 -0.04 1.46 1.27 1xdzA1 LYS 53 HG3 -0.13 0.05 0.08 -0.04 1.46 1.42 1xdzA1 LYS 53 HD2 -0.14 -0.05 -0.02 -0.04 1.69 1.44 1xdzA1 LYS 53 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.53 1xdzA1 LYS 53 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 1xdzA1 LYS 53 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 1xdzA1 HIS 54 H -0.36 0.38 -0.16 -0.55 8.41 7.72 1xdzA1 HIS 54 HA -0.55 0.18 0.93 -0.75 4.63 4.43 1xdzA1 HIS 54 HB2 -0.91 0.15 0.14 -0.04 3.26 2.60 1xdzA1 HIS 54 HB3 -1.90 -0.02 -0.07 -0.04 3.20 1.17 1xdzA1 HIS 54 HD2 -0.25 0.03 -0.03 -0.04 6.97 6.67 1xdzA1 HIS 54 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.61 1xdzA1 PHE 55 H -0.41 0.46 0.11 -0.55 8.34 7.95 1xdzA1 PHE 55 HA -0.06 0.05 0.38 -0.75 4.62 4.24 1xdzA1 PHE 55 HB2 -0.47 0.11 0.26 -0.04 3.15 3.01 1xdzA1 PHE 55 HB3 -0.52 0.01 0.01 -0.04 3.06 2.52 1xdzA1 PHE 55 HD2 -1.06 -0.03 -0.11 -0.04 7.28 6.04 1xdzA1 PHE 55 HE2 -0.83 0.03 -0.09 -0.04 7.38 6.45 1xdzA1 PHE 55 HZ -0.04 -0.03 -0.18 -0.04 7.32 7.02 1xdzA1 TYR 56 H 0.32 0.79 0.17 -0.55 8.29 9.02 1xdzA1 TYR 56 HA 0.18 0.03 0.36 -0.75 4.56 4.38 1xdzA1 TYR 56 HB2 0.39 -0.02 0.13 -0.04 3.06 3.52 1xdzA1 TYR 56 HB3 0.14 0.16 0.23 -0.04 2.98 3.47 1xdzA1 TYR 56 HD2 0.08 0.03 -0.14 -0.04 7.15 7.07 1xdzA1 TYR 56 HE2 0.17 0.00 -0.14 -0.04 6.85 6.83 1xdzA1 ASP 57 H 0.17 0.38 -0.31 -0.55 8.40 8.09 1xdzA1 ASP 57 HA 0.13 0.02 0.30 -0.75 4.63 4.33 1xdzA1 ASP 57 HB2 0.06 0.05 0.03 -0.04 2.71 2.81 1xdzA1 ASP 57 HB3 0.01 0.08 -0.27 -0.04 2.70 2.48 1xdzA1 SER 58 H 0.04 0.42 -0.48 -0.55 8.46 7.90 1xdzA1 SER 58 HA 0.07 -0.04 0.45 -0.75 4.49 4.22 1xdzA1 SER 58 HB2 0.17 0.19 0.20 -0.04 3.95 4.48 1xdzA1 SER 58 HB3 0.18 0.00 0.10 -0.04 3.93 4.17 1xdzA1 ILE 59 H -0.05 0.50 -0.15 -0.55 8.25 8.00 1xdzA1 ILE 59 HA -0.07 0.00 0.28 -0.75 4.18 3.65 1xdzA1 ILE 59 HB -0.23 0.08 0.05 -0.04 1.89 1.74 1xdzA1 ILE 59 HG12 0.13 0.02 -0.23 -0.04 1.49 1.37 1xdzA1 ILE 59 HG13 0.10 0.05 -0.03 -0.04 1.21 1.29 1xdzA1 ILE 59 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.77 1xdzA1 ILE 59 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.72 1xdzA1 THR 60 H -0.41 0.40 -0.46 -0.55 8.28 7.26 1xdzA1 THR 60 HA -2.23 0.04 0.30 -0.75 4.39 1.74 1xdzA1 THR 60 HB -0.31 -0.06 -0.05 -0.04 4.32 3.86 1xdzA1 THR 60 HG23 -0.28 0.07 -0.04 -0.04 1.22 0.92 1xdzA1 ALA 61 H -0.09 0.39 -0.39 -0.55 8.40 7.77 1xdzA1 ALA 61 HA 0.16 0.00 0.37 -0.75 4.34 4.12 1xdzA1 ALA 61 HB3 0.17 0.01 0.00 -0.04 1.41 1.55 1xdzA1 ALA 62 H -0.04 0.52 -0.28 -0.55 8.40 8.06 1xdzA1 ALA 62 HA 0.33 0.13 0.41 -0.75 4.34 4.45 1xdzA1 ALA 62 HB3 0.22 0.01 0.08 -0.04 1.41 1.68 1xdzA1 PHE 63 H -0.23 0.45 -0.52 -0.55 8.34 7.48 1xdzA1 PHE 63 HA -0.26 0.14 0.57 -0.75 4.62 4.31 1xdzA1 PHE 63 HB2 -1.13 0.10 0.01 -0.04 3.15 2.10 1xdzA1 PHE 63 HB3 -0.79 -0.06 0.06 -0.04 3.06 2.23 1xdzA1 PHE 63 HD2 -0.29 0.00 -0.14 -0.04 7.28 6.81 1xdzA1 PHE 63 HE2 -0.18 -0.04 -0.11 -0.04 7.38 7.01 1xdzA1 PHE 63 HZ -0.54 -0.07 -0.15 -0.04 7.32 6.52 1xdzA1 TYR 64 H -0.04 0.36 -0.22 -0.55 8.29 7.84 1xdzA1 TYR 64 HA -0.17 0.17 0.84 -0.75 4.56 4.66 1xdzA1 TYR 64 HB2 -0.13 0.04 -0.04 -0.04 3.06 2.89 1xdzA1 TYR 64 HB3 -0.52 -0.07 -0.00 -0.04 2.98 2.35 1xdzA1 TYR 64 HD2 -0.42 0.05 -0.07 -0.04 7.15 6.68 1xdzA1 TYR 64 HE2 -0.40 -0.03 -0.13 -0.04 6.85 6.25 1xdzA1 VAL 65 H -0.01 0.36 0.11 -0.55 8.24 8.14 1xdzA1 VAL 65 HA -0.10 0.14 0.73 -0.75 4.13 4.14 1xdzA1 VAL 65 HB -0.36 0.00 -0.09 -0.04 2.12 1.64 1xdzA1 VAL 65 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.68 1xdzA1 VAL 65 HG23 -0.57 0.06 -0.18 -0.04 0.95 0.21 1xdzA1 ASP 66 H -0.17 0.18 0.01 -0.55 8.40 7.87 1xdzA1 ASP 66 HA -0.10 0.20 0.67 -0.75 4.63 4.65 1xdzA1 ASP 66 HB2 -0.05 0.09 0.02 -0.04 2.71 2.73 1xdzA1 ASP 66 HB3 -0.07 0.01 0.16 -0.04 2.70 2.76 1xdzA1 PHE 67 H -0.22 0.34 0.15 -0.55 8.34 8.05 1xdzA1 PHE 67 HA -0.14 0.09 0.39 -0.75 4.62 4.22 1xdzA1 PHE 67 HB2 -1.51 0.04 0.04 -0.04 3.15 1.69 1xdzA1 PHE 67 HB3 -0.46 0.06 -0.00 -0.04 3.06 2.61 1xdzA1 PHE 67 HD2 -0.28 0.06 -0.06 -0.04 7.28 6.96 1xdzA1 PHE 67 HE2 -0.06 -0.04 -0.31 -0.04 7.38 6.93 1xdzA1 PHE 67 HZ -0.02 -0.05 -0.19 -0.04 7.32 7.02 1xdzA1 ASN 68 H 0.03 0.05 -0.25 -0.55 8.53 7.81 1xdzA1 ASN 68 HA 0.14 0.16 0.56 -0.75 4.76 4.86 1xdzA1 ASN 68 HB2 0.07 -0.03 0.02 -0.04 2.88 2.90 1xdzA1 ASN 68 HB3 0.03 0.02 0.04 -0.04 2.79 2.83 1xdzA1 ASN 68 HD21 0.32 0.05 0.03 -0.04 7.03 7.39 1xdzA1 ASN 68 HD22 0.17 -0.01 0.02 -0.04 7.74 7.89 1xdzA1 GLN 69 H 0.00 0.24 -0.42 -0.55 8.47 7.75 1xdzA1 GLN 69 HA 0.01 0.11 0.51 -0.75 4.36 4.23 1xdzA1 GLN 69 HB2 -0.04 0.13 0.02 -0.04 2.15 2.23 1xdzA1 GLN 69 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1xdzA1 GLN 69 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.25 1xdzA1 GLN 69 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.34 1xdzA1 GLN 69 HE21 0.00 0.01 -0.11 -0.04 6.97 6.84 1xdzA1 GLN 69 HE22 0.01 -0.07 -0.13 -0.04 7.69 7.46 1xdzA1 VAL 70 H 0.13 0.29 -0.43 -0.55 8.24 7.68 1xdzA1 VAL 70 HA 0.06 0.23 0.98 -0.75 4.13 4.64 1xdzA1 VAL 70 HB 0.07 -0.17 0.09 -0.04 2.12 2.07 1xdzA1 VAL 70 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 1xdzA1 VAL 70 HG23 0.10 -0.01 -0.19 -0.04 0.95 0.81 1xdzA1 ASN 71 H 0.09 -0.02 0.20 -0.55 8.53 8.25 1xdzA1 ASN 71 HA 0.21 0.31 1.01 -0.75 4.76 5.54 1xdzA1 ASN 71 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1xdzA1 ASN 71 HB3 -0.01 0.02 0.04 -0.04 2.79 2.80 1xdzA1 ASN 71 HD21 0.12 -0.02 -0.12 -0.04 7.03 6.97 1xdzA1 ASN 71 HD22 0.26 0.07 -0.01 -0.04 7.74 8.02 1xdzA1 THR 72 H 0.09 -0.02 0.27 -0.55 8.28 8.07 1xdzA1 THR 72 HA 0.15 0.40 1.23 -0.75 4.39 5.42 1xdzA1 THR 72 HB 0.23 0.09 0.07 -0.04 4.32 4.68 1xdzA1 THR 72 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 1xdzA1 ILE 73 H 0.16 0.81 0.46 -0.55 8.25 9.13 1xdzA1 ILE 73 HA 0.13 0.34 1.06 -0.75 4.18 4.96 1xdzA1 ILE 73 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 1xdzA1 ILE 73 HG12 0.11 0.04 -0.32 -0.04 1.49 1.28 1xdzA1 ILE 73 HG13 0.10 -0.02 -0.18 -0.04 1.21 1.07 1xdzA1 ILE 73 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 1xdzA1 ILE 73 HD13 0.27 0.07 -0.27 -0.04 0.88 0.91 1xdzA1 CYS 74 H -0.08 0.58 0.45 -0.55 8.50 8.90 1xdzA1 CYS 74 HA -0.30 0.29 1.04 -0.75 4.58 4.84 1xdzA1 CYS 74 HB2 -2.11 0.04 0.00 -0.04 2.97 0.86 1xdzA1 CYS 74 HB3 -0.47 -0.01 0.13 -0.04 2.97 2.58 1xdzA1 ASP 75 H -0.11 0.66 0.41 -0.55 8.40 8.81 1xdzA1 ASP 75 HA 0.01 0.27 0.98 -0.75 4.63 5.14 1xdzA1 ASP 75 HB2 0.00 0.04 -0.04 -0.04 2.71 2.67 1xdzA1 ASP 75 HB3 -0.00 -0.10 0.16 -0.04 2.70 2.72 1xdzA1 VAL 76 H 0.03 0.63 0.25 -0.55 8.24 8.60 1xdzA1 VAL 76 HA -0.04 0.13 0.94 -0.75 4.13 4.40 1xdzA1 VAL 76 HB 0.02 0.01 0.22 -0.04 2.12 2.33 1xdzA1 VAL 76 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 1xdzA1 VAL 76 HG23 -0.02 0.04 -0.10 -0.04 0.95 0.83 1xdzA1 GLY 77 H -0.01 0.34 0.12 -0.55 8.43 8.34 1xdzA1 GLY 77 HA2 0.05 0.21 0.43 -0.51 4.01 4.19 1xdzA1 GLY 77 HA3 0.02 -0.12 0.29 -0.51 4.01 3.69 1xdzA1 ALA 78 H 0.05 0.19 0.25 -0.55 8.40 8.34 1xdzA1 ALA 78 HA 0.03 0.19 0.86 -0.75 4.34 4.66 1xdzA1 ALA 78 HB3 0.07 0.03 0.20 -0.04 1.41 1.66 1xdzA1 GLY 79 H -0.00 0.00 -0.13 -0.55 8.43 7.75 1xdzA1 GLY 79 HA2 -0.02 0.02 0.21 -0.51 4.01 3.70 1xdzA1 GLY 79 HA3 -0.01 0.19 0.48 -0.51 4.01 4.16 1xdzA1 ALA 80 H -0.07 -0.02 -0.12 -0.55 8.40 7.64 1xdzA1 ALA 80 HA 0.04 0.28 0.80 -0.75 4.34 4.70 1xdzA1 ALA 80 HB3 -0.13 0.04 0.06 -0.04 1.41 1.34 1xdzA1 GLY 81 H -0.14 -0.09 -0.08 -0.55 8.43 7.57 1xdzA1 GLY 81 HA2 -0.09 0.03 0.17 -0.51 4.01 3.61 1xdzA1 GLY 81 HA3 -0.18 0.23 0.40 -0.51 4.01 3.94 1xdzA1 PHE 82 H -0.20 -0.01 -0.10 -0.55 8.34 7.47 1xdzA1 PHE 82 HA 0.12 0.15 0.72 -0.75 4.62 4.85 1xdzA1 PHE 82 HB2 0.04 -0.04 0.07 -0.04 3.15 3.18 1xdzA1 PHE 82 HB3 0.09 0.13 0.02 -0.04 3.06 3.26 1xdzA1 PHE 82 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 1xdzA1 PHE 82 HE2 -0.40 0.01 -0.11 -0.04 7.38 6.84 1xdzA1 PHE 82 HZ -0.21 0.01 -0.09 -0.04 7.32 6.99 1xdzA1 PRO 83 HA 0.32 0.07 0.39 -0.51 4.44 4.71 1xdzA1 PRO 83 HB2 0.10 0.19 0.07 -0.04 2.28 2.60 1xdzA1 PRO 83 HB3 0.14 0.05 0.10 -0.04 2.02 2.27 1xdzA1 PRO 83 HG2 0.10 0.07 -0.11 -0.04 2.03 2.06 1xdzA1 PRO 83 HG3 0.11 0.06 -0.02 -0.04 2.03 2.14 1xdzA1 PRO 83 HD2 0.11 0.04 0.03 -0.04 3.68 3.82 1xdzA1 PRO 83 HD3 0.13 0.04 0.43 -0.04 3.65 4.21 1xdzA1 SER 84 H 0.10 0.08 -0.14 -0.55 8.46 7.94 1xdzA1 SER 84 HA 0.00 0.10 0.14 -0.75 4.49 3.98 1xdzA1 SER 84 HB2 -0.00 0.08 -0.08 -0.04 3.95 3.91 1xdzA1 SER 84 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.84 1xdzA1 LEU 85 H 0.11 0.66 -0.02 -0.55 8.37 8.57 1xdzA1 LEU 85 HA 0.02 0.13 0.50 -0.75 4.35 4.24 1xdzA1 LEU 85 HB2 0.17 0.06 0.06 -0.04 1.64 1.89 1xdzA1 LEU 85 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 1xdzA1 LEU 85 HG 0.01 -0.08 -0.01 -0.04 1.64 1.52 1xdzA1 LEU 85 HD13 -0.24 0.00 -0.09 -0.04 0.93 0.56 1xdzA1 LEU 85 HD23 0.03 0.02 -0.16 -0.04 0.89 0.73 1xdzA1 PRO 86 HA 0.31 0.05 0.50 -0.51 4.44 4.79 1xdzA1 PRO 86 HB2 0.26 0.09 -0.03 -0.04 2.28 2.56 1xdzA1 PRO 86 HB3 0.43 0.01 0.05 -0.04 2.02 2.47 1xdzA1 PRO 86 HG2 0.57 0.07 -0.03 -0.04 2.03 2.59 1xdzA1 PRO 86 HG3 0.49 -0.00 -0.06 -0.04 2.03 2.43 1xdzA1 PRO 86 HD2 0.35 0.07 -0.18 -0.04 3.68 3.88 1xdzA1 PRO 86 HD3 0.50 0.10 -0.05 -0.04 3.65 4.15 1xdzA1 ILE 87 H 0.08 0.39 -0.38 -0.55 8.25 7.79 1xdzA1 ILE 87 HA 0.06 0.02 0.37 -0.75 4.18 3.88 1xdzA1 ILE 87 HB -0.19 0.05 0.03 -0.04 1.89 1.74 1xdzA1 ILE 87 HG12 -0.20 -0.04 -0.06 -0.04 1.49 1.15 1xdzA1 ILE 87 HG13 -0.02 0.02 -0.14 -0.04 1.21 1.03 1xdzA1 ILE 87 HG23 -0.95 0.00 -0.17 -0.04 0.93 -0.22 1xdzA1 ILE 87 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.51 1xdzA1 LYS 88 H -0.01 0.58 -0.13 -0.55 8.42 8.31 1xdzA1 LYS 88 HA -0.03 0.13 0.26 -0.75 4.32 3.92 1xdzA1 LYS 88 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.76 1xdzA1 LYS 88 HB3 -0.03 -0.02 0.16 -0.04 1.79 1.86 1xdzA1 LYS 88 HG2 -0.07 -0.10 -0.09 -0.04 1.46 1.16 1xdzA1 LYS 88 HG3 -0.08 -0.02 -0.34 -0.04 1.46 0.98 1xdzA1 LYS 88 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 1xdzA1 LYS 88 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 1xdzA1 LYS 88 HE2 -0.11 -0.06 -0.04 -0.04 2.99 2.74 1xdzA1 LYS 88 HE3 -0.09 -0.20 0.01 -0.04 2.99 2.67 1xdzA1 ILE 89 H -0.03 0.49 -0.29 -0.55 8.25 7.87 1xdzA1 ILE 89 HA -0.13 0.03 0.36 -0.75 4.18 3.69 1xdzA1 ILE 89 HB -0.26 0.09 0.11 -0.04 1.89 1.79 1xdzA1 ILE 89 HG12 -0.30 -0.01 -0.03 -0.04 1.49 1.10 1xdzA1 ILE 89 HG13 -0.19 0.10 -0.02 -0.04 1.21 1.06 1xdzA1 ILE 89 HG23 -0.50 -0.03 -0.11 -0.04 0.93 0.25 1xdzA1 ILE 89 HD13 -0.56 -0.05 -0.18 -0.04 0.88 0.05 1xdzA1 CYS 90 H 0.04 0.40 -0.28 -0.55 8.50 8.12 1xdzA1 CYS 90 HA -0.14 -0.05 0.45 -0.75 4.58 4.09 1xdzA1 CYS 90 HB2 0.08 0.12 0.09 -0.04 2.97 3.21 1xdzA1 CYS 90 HB3 -0.42 -0.06 0.00 -0.04 2.97 2.45 1xdzA1 PHE 91 H 0.06 0.43 -0.40 -0.55 8.34 7.87 1xdzA1 PHE 91 HA 0.11 0.09 0.79 -0.75 4.62 4.85 1xdzA1 PHE 91 HB2 -0.12 0.05 0.04 -0.04 3.15 3.08 1xdzA1 PHE 91 HB3 0.04 -0.03 0.04 -0.04 3.06 3.08 1xdzA1 PHE 91 HD2 0.07 0.08 -0.08 -0.04 7.28 7.32 1xdzA1 PHE 91 HE2 0.09 -0.03 -0.03 -0.04 7.38 7.37 1xdzA1 PHE 91 HZ 0.13 0.08 -0.03 -0.04 7.32 7.45 1xdzA1 PRO 92 HA -0.03 0.23 0.38 -0.51 4.44 4.51 1xdzA1 PRO 92 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.25 1xdzA1 PRO 92 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1xdzA1 PRO 92 HG2 0.03 -0.05 0.03 -0.04 2.03 2.00 1xdzA1 PRO 92 HG3 -0.02 -0.02 0.05 -0.04 2.03 2.00 1xdzA1 PRO 92 HD2 0.03 0.05 0.07 -0.04 3.68 3.78 1xdzA1 PRO 92 HD3 -0.06 0.26 -0.41 -0.04 3.65 3.40 1xdzA1 HIS 93 H 0.26 0.04 -0.38 -0.55 8.41 7.78 1xdzA1 HIS 93 HA 0.04 0.04 0.58 -0.75 4.63 4.53 1xdzA1 HIS 93 HB2 0.10 -0.03 0.10 -0.04 3.26 3.39 1xdzA1 HIS 93 HB3 0.08 -0.08 0.08 -0.04 3.20 3.23 1xdzA1 HIS 93 HD2 0.12 -0.08 -0.08 -0.04 6.97 6.89 1xdzA1 HIS 93 HE1 0.27 -0.13 -0.22 -0.04 7.75 7.63 1xdzA1 LEU 94 H -0.29 0.40 -0.21 -0.55 8.37 7.72 1xdzA1 LEU 94 HA -0.08 0.12 0.33 -0.75 4.35 3.97 1xdzA1 LEU 94 HB2 -0.12 0.03 0.03 -0.04 1.64 1.54 1xdzA1 LEU 94 HB3 -0.05 -0.08 -0.20 -0.04 1.64 1.28 1xdzA1 LEU 94 HG -0.55 0.03 0.01 -0.04 1.64 1.09 1xdzA1 LEU 94 HD13 -0.15 -0.04 -0.16 -0.04 0.93 0.54 1xdzA1 LEU 94 HD23 0.02 0.01 -0.22 -0.04 0.89 0.65 1xdzA1 HIS 95 H 0.26 0.73 0.47 -0.55 8.41 9.33 1xdzA1 HIS 95 HA -0.03 0.31 0.98 -0.75 4.63 5.14 1xdzA1 HIS 95 HB2 0.04 -0.07 0.29 -0.04 3.26 3.48 1xdzA1 HIS 95 HB3 0.02 -0.06 0.08 -0.04 3.20 3.19 1xdzA1 HIS 95 HD2 -0.00 -0.07 0.02 -0.04 6.97 6.87 1xdzA1 HIS 95 HE1 0.04 -0.01 0.03 -0.04 7.75 7.76 1xdzA1 VAL 96 H -0.06 0.64 0.35 -0.55 8.24 8.62 1xdzA1 VAL 96 HA 0.02 0.22 1.08 -0.75 4.13 4.69 1xdzA1 VAL 96 HB -0.09 0.00 0.05 -0.04 2.12 2.04 1xdzA1 VAL 96 HG13 -0.04 -0.05 -0.30 -0.04 0.97 0.54 1xdzA1 VAL 96 HG23 -0.04 0.03 -0.26 -0.04 0.95 0.64 1xdzA1 THR 97 H -0.04 0.72 0.43 -0.55 8.28 8.84 1xdzA1 THR 97 HA -0.17 0.30 1.06 -0.75 4.39 4.82 1xdzA1 THR 97 HB -0.13 -0.02 0.21 -0.04 4.32 4.34 1xdzA1 THR 97 HG23 0.05 -0.03 -0.19 -0.04 1.22 1.01 1xdzA1 ILE 98 H -0.12 0.63 0.36 -0.55 8.25 8.57 1xdzA1 ILE 98 HA -0.07 0.20 1.01 -0.75 4.18 4.58 1xdzA1 ILE 98 HB 0.32 -0.02 0.11 -0.04 1.89 2.26 1xdzA1 ILE 98 HG12 0.03 0.01 -0.08 -0.04 1.49 1.41 1xdzA1 ILE 98 HG13 0.07 0.06 -0.35 -0.04 1.21 0.95 1xdzA1 ILE 98 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.74 1xdzA1 ILE 98 HD13 0.13 -0.03 -0.11 -0.04 0.88 0.83 1xdzA1 VAL 99 H -0.17 0.52 0.30 -0.55 8.24 8.34 1xdzA1 VAL 99 HA -0.26 0.28 1.03 -0.75 4.13 4.43 1xdzA1 VAL 99 HB -1.12 0.03 -0.01 -0.04 2.12 0.98 1xdzA1 VAL 99 HG13 -0.20 0.00 0.04 -0.04 0.97 0.78 1xdzA1 VAL 99 HG23 -0.30 -0.00 -0.22 -0.04 0.95 0.39 1xdzA1 ASP 100 H -0.05 0.63 0.35 -0.55 8.40 8.78 1xdzA1 ASP 100 HA -0.01 0.13 0.72 -0.75 4.63 4.72 1xdzA1 ASP 100 HB2 -0.01 0.01 -0.26 -0.04 2.71 2.41 1xdzA1 ASP 100 HB3 0.02 0.00 -0.06 -0.04 2.70 2.62 1xdzA1 SER 101 H 0.03 0.16 0.16 -0.55 8.46 8.27 1xdzA1 SER 101 HA 0.04 0.12 0.39 -0.75 4.49 4.29 1xdzA1 SER 101 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 1xdzA1 SER 101 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 1xdzA1 LEU 102 H 0.08 0.10 -0.19 -0.55 8.37 7.81 1xdzA1 LEU 102 HA 0.09 0.25 1.03 -0.75 4.35 4.96 1xdzA1 LEU 102 HB2 0.01 -0.02 0.15 -0.04 1.64 1.73 1xdzA1 LEU 102 HB3 0.01 -0.02 0.07 -0.04 1.64 1.67 1xdzA1 LEU 102 HG 0.04 -0.09 -0.12 -0.04 1.64 1.43 1xdzA1 LEU 102 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1xdzA1 LEU 102 HD23 0.04 0.06 -0.04 -0.04 0.89 0.91 1xdzA1 ASN 103 H -0.29 0.28 0.12 -0.55 8.53 8.09 1xdzA1 ASN 103 HA -0.42 0.08 0.35 -0.75 4.76 4.01 1xdzA1 ASN 103 HB2 -1.03 0.06 0.11 -0.04 2.88 1.98 1xdzA1 ASN 103 HB3 -0.26 0.04 0.05 -0.04 2.79 2.58 1xdzA1 ASN 103 HD21 -0.06 0.05 -0.02 -0.04 7.03 6.96 1xdzA1 ASN 103 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.56 1xdzA1 LYS 104 H -0.07 0.09 -0.21 -0.55 8.42 7.68 1xdzA1 LYS 104 HA 0.03 0.12 0.45 -0.75 4.32 4.16 1xdzA1 LYS 104 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1xdzA1 LYS 104 HB3 0.07 0.09 -0.01 -0.04 1.79 1.89 1xdzA1 LYS 104 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1xdzA1 LYS 104 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.38 1xdzA1 LYS 104 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1xdzA1 LYS 104 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1xdzA1 LYS 104 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1xdzA1 LYS 104 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1xdzA1 ARG 105 H -0.02 0.13 -0.29 -0.55 8.46 7.73 1xdzA1 ARG 105 HA 0.03 0.13 0.56 -0.75 4.34 4.31 1xdzA1 ARG 105 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 1xdzA1 ARG 105 HB3 -0.01 0.14 0.15 -0.04 1.80 2.04 1xdzA1 ARG 105 HG2 -0.01 0.07 -0.04 -0.04 1.67 1.65 1xdzA1 ARG 105 HG3 -0.00 -0.14 0.03 -0.04 1.67 1.52 1xdzA1 ARG 105 HD2 -0.02 0.08 0.10 -0.04 3.22 3.33 1xdzA1 ARG 105 HD3 -0.01 0.08 0.06 -0.04 3.22 3.30 1xdzA1 ILE 106 H -0.06 0.37 -0.09 -0.55 8.25 7.92 1xdzA1 ILE 106 HA -0.15 0.01 0.39 -0.75 4.18 3.68 1xdzA1 ILE 106 HB -0.09 0.07 0.11 -0.04 1.89 1.94 1xdzA1 ILE 106 HG12 0.01 0.02 -0.12 -0.04 1.49 1.37 1xdzA1 ILE 106 HG13 0.09 -0.03 -0.19 -0.04 1.21 1.03 1xdzA1 ILE 106 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 1xdzA1 ILE 106 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1xdzA1 THR 107 H -0.06 0.55 -0.22 -0.55 8.28 8.01 1xdzA1 THR 107 HA -0.09 0.01 0.42 -0.75 4.39 3.97 1xdzA1 THR 107 HB 0.13 0.13 0.13 -0.04 4.32 4.67 1xdzA1 THR 107 HG23 0.16 -0.01 -0.05 -0.04 1.22 1.28 1xdzA1 PHE 108 H -0.05 0.42 -0.12 -0.55 8.34 8.04 1xdzA1 PHE 108 HA -1.58 -0.00 0.45 -0.75 4.62 2.74 1xdzA1 PHE 108 HB2 -0.35 -0.01 0.11 -0.04 3.15 2.86 1xdzA1 PHE 108 HB3 -0.32 0.16 0.22 -0.04 3.06 3.08 1xdzA1 PHE 108 HD2 -1.05 0.08 0.02 -0.04 7.28 6.28 1xdzA1 PHE 108 HE2 -0.30 0.01 -0.19 -0.04 7.38 6.86 1xdzA1 PHE 108 HZ -0.06 0.01 -0.08 -0.04 7.32 7.14 1xdzA1 LEU 109 H -0.41 0.60 -0.13 -0.55 8.37 7.88 1xdzA1 LEU 109 HA -1.05 -0.01 0.30 -0.75 4.35 2.84 1xdzA1 LEU 109 HB2 -0.87 0.09 0.10 -0.04 1.64 0.92 1xdzA1 LEU 109 HB3 -1.62 -0.05 -0.07 -0.04 1.64 -0.13 1xdzA1 LEU 109 HG -0.22 0.29 -0.02 -0.04 1.64 1.65 1xdzA1 LEU 109 HD13 -0.16 -0.07 -0.17 -0.04 0.93 0.49 1xdzA1 LEU 109 HD23 -0.35 -0.06 -0.26 -0.04 0.89 0.17 1xdzA1 GLU 110 H -0.56 0.64 -0.12 -0.55 8.60 8.01 1xdzA1 GLU 110 HA -0.24 0.02 0.46 -0.75 4.29 3.77 1xdzA1 GLU 110 HB2 -0.18 0.11 0.16 -0.04 2.09 2.14 1xdzA1 GLU 110 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.85 1xdzA1 GLU 110 HG2 0.14 -0.03 0.03 -0.04 2.34 2.44 1xdzA1 GLU 110 HG3 -0.15 0.08 0.04 -0.04 2.34 2.27 1xdzA1 LYS 111 H -0.47 0.55 -0.11 -0.55 8.42 7.83 1xdzA1 LYS 111 HA -0.17 0.01 0.39 -0.75 4.32 3.79 1xdzA1 LYS 111 HB2 -0.71 0.10 0.15 -0.04 1.87 1.37 1xdzA1 LYS 111 HB3 -0.11 -0.06 0.03 -0.04 1.79 1.62 1xdzA1 LYS 111 HG2 -0.17 0.28 0.09 -0.04 1.46 1.61 1xdzA1 LYS 111 HG3 0.27 -0.05 -0.01 -0.04 1.46 1.63 1xdzA1 LYS 111 HD2 0.10 -0.02 0.01 -0.04 1.69 1.74 1xdzA1 LYS 111 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1xdzA1 LYS 111 HE2 0.16 -0.02 -0.02 -0.04 2.99 3.08 1xdzA1 LYS 111 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1xdzA1 LEU 112 H -0.84 0.69 -0.07 -0.55 8.37 7.61 1xdzA1 LEU 112 HA -0.48 -0.01 0.41 -0.75 4.35 3.52 1xdzA1 LEU 112 HB2 -1.42 0.01 0.03 -0.04 1.64 0.23 1xdzA1 LEU 112 HB3 -0.98 0.09 0.13 -0.04 1.64 0.84 1xdzA1 LEU 112 HG -0.68 -0.00 -0.28 -0.04 1.64 0.64 1xdzA1 LEU 112 HD13 -0.54 -0.02 -0.02 -0.04 0.93 0.31 1xdzA1 LEU 112 HD23 -1.09 -0.01 -0.10 -0.04 0.89 -0.35 1xdzA1 SER 113 H -0.43 0.71 -0.12 -0.55 8.46 8.07 1xdzA1 SER 113 HA -0.18 -0.02 0.34 -0.75 4.49 3.87 1xdzA1 SER 113 HB2 0.10 -0.00 0.05 -0.04 3.95 4.06 1xdzA1 SER 113 HB3 0.04 0.12 0.11 -0.04 3.93 4.16 1xdzA1 GLU 114 H -0.16 0.46 -0.24 -0.55 8.60 8.11 1xdzA1 GLU 114 HA -0.06 0.05 0.46 -0.75 4.29 3.99 1xdzA1 GLU 114 HB2 -0.07 0.06 0.13 -0.04 2.09 2.17 1xdzA1 GLU 114 HB3 -0.08 0.07 0.15 -0.04 1.99 2.08 1xdzA1 GLU 114 HG2 -0.04 -0.00 -0.08 -0.04 2.34 2.18 1xdzA1 GLU 114 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1xdzA1 ALA 115 H -0.14 0.56 -0.07 -0.55 8.40 8.20 1xdzA1 ALA 115 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 1xdzA1 ALA 115 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.38 1xdzA1 LEU 116 H -0.16 0.51 -0.23 -0.55 8.37 7.95 1xdzA1 LEU 116 HA -0.10 0.02 0.47 -0.75 4.35 3.98 1xdzA1 LEU 116 HB2 -0.20 0.06 0.04 -0.04 1.64 1.50 1xdzA1 LEU 116 HB3 -0.17 -0.05 0.03 -0.04 1.64 1.41 1xdzA1 LEU 116 HG -0.26 0.12 -0.02 -0.04 1.64 1.45 1xdzA1 LEU 116 HD13 -0.44 -0.04 -0.12 -0.04 0.93 0.29 1xdzA1 LEU 116 HD23 -0.13 -0.04 0.00 -0.04 0.89 0.67 1xdzA1 GLN 117 H -0.08 0.27 -0.62 -0.55 8.47 7.49 1xdzA1 GLN 117 HA -0.06 0.06 0.30 -0.75 4.36 3.91 1xdzA1 GLN 117 HB2 -0.05 0.12 0.04 -0.04 2.15 2.21 1xdzA1 GLN 117 HB3 -0.04 -0.09 0.18 -0.04 2.02 2.02 1xdzA1 GLN 117 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 1xdzA1 GLN 117 HG3 -0.04 0.15 -0.23 -0.04 2.39 2.22 1xdzA1 GLN 117 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.82 1xdzA1 GLN 117 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 1xdzA1 LEU 118 H -0.09 0.42 -0.05 -0.55 8.37 8.10 1xdzA1 LEU 118 HA -0.08 0.11 0.60 -0.75 4.35 4.23 1xdzA1 LEU 118 HB2 -0.07 -0.10 0.01 -0.04 1.64 1.44 1xdzA1 LEU 118 HB3 -0.09 0.11 -0.05 -0.04 1.64 1.57 1xdzA1 LEU 118 HG -0.14 -0.03 -0.10 -0.04 1.64 1.33 1xdzA1 LEU 118 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.65 1xdzA1 LEU 118 HD23 -0.12 0.04 -0.16 -0.04 0.89 0.60 1xdzA1 GLU 119 H -0.08 0.22 0.18 -0.55 8.60 8.38 1xdzA1 GLU 119 HA -0.08 0.08 0.84 -0.75 4.29 4.38 1xdzA1 GLU 119 HB2 -0.09 0.10 0.09 -0.04 2.09 2.15 1xdzA1 GLU 119 HB3 -0.09 -0.05 0.07 -0.04 1.99 1.88 1xdzA1 GLU 119 HG2 -0.05 0.10 -0.08 -0.04 2.34 2.26 1xdzA1 GLU 119 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.24 1xdzA1 ASN 120 H -0.12 0.09 0.13 -0.55 8.53 8.09 1xdzA1 ASN 120 HA -0.15 -0.02 0.32 -0.75 4.76 4.17 1xdzA1 ASN 120 HB2 -0.43 0.35 -0.12 -0.04 2.88 2.64 1xdzA1 ASN 120 HB3 -0.68 -0.07 0.23 -0.04 2.79 2.23 1xdzA1 ASN 120 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.93 1xdzA1 ASN 120 HD22 -0.10 -0.01 0.06 -0.04 7.74 7.65 1xdzA1 THR 121 H -0.16 0.09 -0.15 -0.55 8.28 7.50 1xdzA1 THR 121 HA -0.27 0.38 1.06 -0.75 4.39 4.81 1xdzA1 THR 121 HB -0.69 -0.05 -0.07 -0.04 4.32 3.47 1xdzA1 THR 121 HG23 -0.11 0.02 -0.21 -0.04 1.22 0.89 1xdzA1 THR 122 H -0.45 0.77 0.39 -0.55 8.28 8.44 1xdzA1 THR 122 HA -0.29 0.13 0.87 -0.75 4.39 4.34 1xdzA1 THR 122 HB -0.08 -0.03 0.09 -0.04 4.32 4.25 1xdzA1 THR 122 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 1xdzA1 PHE 123 H -0.11 0.24 0.13 -0.55 8.34 8.04 1xdzA1 PHE 123 HA -0.08 0.26 1.08 -0.75 4.62 5.13 1xdzA1 PHE 123 HB2 -0.07 -0.00 0.07 -0.04 3.15 3.10 1xdzA1 PHE 123 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.92 1xdzA1 PHE 123 HD2 -0.11 -0.00 -0.07 -0.04 7.28 7.06 1xdzA1 PHE 123 HE2 -0.15 0.01 -0.16 -0.04 7.38 7.03 1xdzA1 PHE 123 HZ -0.19 0.03 -0.15 -0.04 7.32 6.97 1xdzA1 CYS 124 H -0.00 0.65 0.31 -0.55 8.50 8.91 1xdzA1 CYS 124 HA 0.05 0.16 0.91 -0.75 4.58 4.95 1xdzA1 CYS 124 HB2 -0.40 -0.04 0.09 -0.04 2.97 2.57 1xdzA1 CYS 124 HB3 -0.04 0.03 -0.11 -0.04 2.97 2.82 1xdzA1 HIS 125 H 0.13 0.19 0.12 -0.55 8.41 8.32 1xdzA1 HIS 125 HA -0.02 0.24 0.75 -0.75 4.63 4.84 1xdzA1 HIS 125 HB2 0.01 -0.03 0.07 -0.04 3.26 3.26 1xdzA1 HIS 125 HB3 0.02 0.02 0.18 -0.04 3.20 3.38 1xdzA1 HIS 125 HD2 -0.00 0.10 -0.36 -0.04 6.97 6.66 1xdzA1 HIS 125 HE1 0.01 0.02 -0.00 -0.04 7.75 7.74 1xdzA1 ASP 126 H -0.06 0.63 0.20 -0.55 8.40 8.63 1xdzA1 ASP 126 HA -0.18 0.04 0.59 -0.75 4.63 4.33 1xdzA1 ASP 126 HB2 -0.03 -0.01 -0.78 -0.04 2.71 1.85 1xdzA1 ASP 126 HB3 -0.03 -0.02 -0.29 -0.04 2.70 2.32 1xdzA1 ARG 127 H -0.05 0.17 0.14 -0.55 8.46 8.17 1xdzA1 ARG 127 HA -0.01 0.10 0.75 -0.75 4.34 4.43 1xdzA1 ARG 127 HB2 0.00 0.02 0.19 -0.04 1.90 2.07 1xdzA1 ARG 127 HB3 0.01 -0.08 0.10 -0.04 1.80 1.79 1xdzA1 ARG 127 HG2 -0.03 0.02 0.05 -0.04 1.67 1.67 1xdzA1 ARG 127 HG3 -0.01 0.08 0.08 -0.04 1.67 1.78 1xdzA1 ARG 127 HD2 0.01 -0.07 0.10 -0.04 3.22 3.21 1xdzA1 ARG 127 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1xdzA1 ALA 128 H 0.01 0.16 0.11 -0.55 8.40 8.14 1xdzA1 ALA 128 HA 0.09 0.11 0.30 -0.75 4.34 4.09 1xdzA1 ALA 128 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1xdzA1 GLU 129 H 0.04 -0.06 -0.23 -0.55 8.60 7.80 1xdzA1 GLU 129 HA 0.05 0.21 0.36 -0.75 4.29 4.15 1xdzA1 GLU 129 HB2 0.03 -0.19 -0.00 -0.04 2.09 1.88 1xdzA1 GLU 129 HB3 0.03 0.41 -0.13 -0.04 1.99 2.26 1xdzA1 GLU 129 HG2 0.03 0.13 -0.22 -0.04 2.34 2.24 1xdzA1 GLU 129 HG3 0.03 0.07 -0.08 -0.04 2.34 2.31 1xdzA1 THR 130 H 0.05 -0.02 -0.31 -0.55 8.28 7.45 1xdzA1 THR 130 HA 0.03 0.16 0.54 -0.75 4.39 4.36 1xdzA1 THR 130 HB 0.05 0.00 0.15 -0.04 4.32 4.48 1xdzA1 THR 130 HG23 0.03 0.01 -0.04 -0.04 1.22 1.19 1xdzA1 PHE 131 H 0.20 0.49 -0.07 -0.55 8.34 8.41 1xdzA1 PHE 131 HA 0.01 -0.02 0.28 -0.75 4.62 4.13 1xdzA1 PHE 131 HB2 0.00 -0.06 -0.06 -0.04 3.15 2.99 1xdzA1 PHE 131 HB3 0.01 0.12 0.04 -0.04 3.06 3.18 1xdzA1 PHE 131 HD2 0.02 0.02 -0.12 -0.04 7.28 7.15 1xdzA1 PHE 131 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 1xdzA1 PHE 131 HZ 0.13 0.02 -0.13 -0.04 7.32 7.31 1xdzA1 GLY 132 H 0.11 0.47 -0.26 -0.55 8.43 8.20 1xdzA1 GLY 132 HA2 -0.04 0.01 0.16 -0.51 4.01 3.64 1xdzA1 GLY 132 HA3 0.03 0.10 0.23 -0.51 4.01 3.86 1xdzA1 GLN 133 H -0.01 0.24 -0.50 -0.55 8.47 7.65 1xdzA1 GLN 133 HA -0.02 0.24 0.78 -0.75 4.36 4.60 1xdzA1 GLN 133 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 1xdzA1 GLN 133 HB3 -0.02 -0.13 0.07 -0.04 2.02 1.90 1xdzA1 GLN 133 HG2 0.01 0.07 -0.10 -0.04 2.40 2.34 1xdzA1 GLN 133 HG3 -0.00 -0.12 -0.03 -0.04 2.39 2.20 1xdzA1 GLN 133 HE21 -0.02 0.29 -0.41 -0.04 6.97 6.79 1xdzA1 GLN 133 HE22 0.01 0.46 -0.32 -0.04 7.69 7.80 1xdzA1 ARG 134 H -0.11 0.40 -0.18 -0.55 8.46 8.01 1xdzA1 ARG 134 HA -0.06 -0.03 0.41 -0.75 4.34 3.91 1xdzA1 ARG 134 HB2 -0.27 0.13 0.18 -0.04 1.90 1.90 1xdzA1 ARG 134 HB3 -0.11 -0.16 0.05 -0.04 1.80 1.53 1xdzA1 ARG 134 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.56 1xdzA1 ARG 134 HG3 -0.06 0.23 0.06 -0.04 1.67 1.87 1xdzA1 ARG 134 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 1xdzA1 ARG 134 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 1xdzA1 LYS 135 H -0.05 0.10 0.21 -0.55 8.42 8.13 1xdzA1 LYS 135 HA -0.06 0.19 0.32 -0.75 4.32 4.01 1xdzA1 LYS 135 HB2 -0.04 0.01 0.17 -0.04 1.87 1.97 1xdzA1 LYS 135 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.70 1xdzA1 LYS 135 HG2 -0.04 0.06 0.02 -0.04 1.46 1.46 1xdzA1 LYS 135 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 1xdzA1 LYS 135 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.61 1xdzA1 LYS 135 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 1xdzA1 LYS 135 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1xdzA1 LYS 135 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 1xdzA1 ASP 136 H -0.08 -0.03 -0.25 -0.55 8.40 7.49 1xdzA1 ASP 136 HA -0.07 0.11 0.38 -0.75 4.63 4.30 1xdzA1 ASP 136 HB2 -0.07 -0.07 0.02 -0.04 2.71 2.56 1xdzA1 ASP 136 HB3 -0.06 0.04 -0.05 -0.04 2.70 2.59 1xdzA1 VAL 137 H -0.18 0.16 -0.27 -0.55 8.24 7.40 1xdzA1 VAL 137 HA -0.19 0.22 0.79 -0.75 4.13 4.19 1xdzA1 VAL 137 HB -0.06 -0.04 -0.02 -0.04 2.12 1.96 1xdzA1 VAL 137 HG13 -0.07 -0.04 -0.19 -0.04 0.97 0.63 1xdzA1 VAL 137 HG23 -1.07 -0.03 -0.09 -0.04 0.95 -0.28 1xdzA1 ARG 138 H -0.13 0.38 -0.06 -0.55 8.46 8.09 1xdzA1 ARG 138 HA -0.04 0.02 0.38 -0.75 4.34 3.94 1xdzA1 ARG 138 HB2 -0.07 0.07 -0.14 -0.04 1.90 1.72 1xdzA1 ARG 138 HB3 -0.05 -0.10 -0.01 -0.04 1.80 1.59 1xdzA1 ARG 138 HG2 -0.02 -0.06 -0.09 -0.04 1.67 1.47 1xdzA1 ARG 138 HG3 -0.02 0.19 0.14 -0.04 1.67 1.94 1xdzA1 ARG 138 HD2 -0.03 0.06 0.01 -0.04 3.22 3.22 1xdzA1 ARG 138 HD3 -0.03 -0.15 -0.06 -0.04 3.22 2.94 1xdzA1 GLU 139 H 0.02 0.41 0.39 -0.55 8.60 8.87 1xdzA1 GLU 139 HA 0.03 -0.00 -0.50 -0.75 4.29 3.06 1xdzA1 GLU 139 HB2 -0.02 0.01 -0.24 -0.04 2.09 1.80 1xdzA1 GLU 139 HB3 -0.00 -0.16 0.08 -0.04 1.99 1.88 1xdzA1 GLU 139 HG2 0.02 0.21 -0.04 -0.04 2.34 2.49 1xdzA1 GLU 139 HG3 0.01 0.24 0.05 -0.04 2.34 2.60 1xdzA1 SER 140 H -0.02 0.30 -0.17 -0.55 8.46 8.02 1xdzA1 SER 140 HA -0.13 0.15 0.83 -0.75 4.49 4.59 1xdzA1 SER 140 HB2 -0.30 -0.12 0.08 -0.04 3.95 3.57 1xdzA1 SER 140 HB3 -0.20 0.16 -0.31 -0.04 3.93 3.55 1xdzA1 TYR 141 H 0.12 0.45 0.11 -0.55 8.29 8.43 1xdzA1 TYR 141 HA 0.02 0.14 0.87 -0.75 4.56 4.84 1xdzA1 TYR 141 HB2 0.05 0.08 -0.08 -0.04 3.06 3.07 1xdzA1 TYR 141 HB3 0.06 -0.00 -0.15 -0.04 2.98 2.85 1xdzA1 TYR 141 HD2 0.05 0.09 -0.13 -0.04 7.15 7.13 1xdzA1 TYR 141 HE2 0.07 0.01 -0.08 -0.04 6.85 6.81 1xdzA1 ASP 142 H 0.13 0.15 0.25 -0.55 8.40 8.39 1xdzA1 ASP 142 HA 0.06 0.09 0.53 -0.75 4.63 4.55 1xdzA1 ASP 142 HB2 0.10 0.20 0.31 -0.04 2.71 3.27 1xdzA1 ASP 142 HB3 0.05 0.02 0.10 -0.04 2.70 2.83 1xdzA1 ILE 143 H 0.16 0.41 0.16 -0.55 8.25 8.43 1xdzA1 ILE 143 HA 0.10 0.36 0.96 -0.75 4.18 4.85 1xdzA1 ILE 143 HB 0.16 -0.04 0.02 -0.04 1.89 2.00 1xdzA1 ILE 143 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.51 1xdzA1 ILE 143 HG13 0.02 -0.10 -0.47 -0.04 1.21 0.62 1xdzA1 ILE 143 HG23 0.12 -0.03 -0.24 -0.04 0.93 0.75 1xdzA1 ILE 143 HD13 -0.27 -0.01 -0.18 -0.04 0.88 0.38 1xdzA1 VAL 144 H 0.16 0.68 0.37 -0.55 8.24 8.90 1xdzA1 VAL 144 HA 0.05 0.21 1.07 -0.75 4.13 4.70 1xdzA1 VAL 144 HB 0.11 -0.03 0.11 -0.04 2.12 2.26 1xdzA1 VAL 144 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1xdzA1 VAL 144 HG23 0.05 -0.00 -0.24 -0.04 0.95 0.72 1xdzA1 THR 145 H 0.09 0.59 0.38 -0.55 8.28 8.79 1xdzA1 THR 145 HA 0.19 0.36 1.13 -0.75 4.39 5.32 1xdzA1 THR 145 HB 0.13 -0.03 0.04 -0.04 4.32 4.43 1xdzA1 THR 145 HG23 0.19 0.01 -0.17 -0.04 1.22 1.22 1xdzA1 ALA 146 H 0.16 0.56 0.35 -0.55 8.40 8.92 1xdzA1 ALA 146 HA 0.11 0.05 0.49 -0.75 4.34 4.23 1xdzA1 ALA 146 HB3 0.20 0.02 0.04 -0.04 1.41 1.63 1xdzA1 ARG 147 H 0.11 0.23 0.17 -0.55 8.46 8.42 1xdzA1 ARG 147 HA 0.08 0.32 1.08 -0.75 4.34 5.06 1xdzA1 ARG 147 HB2 0.11 -0.02 0.07 -0.04 1.90 2.02 1xdzA1 ARG 147 HB3 0.14 -0.01 0.13 -0.04 1.80 2.01 1xdzA1 ARG 147 HG2 0.09 -0.05 -0.18 -0.04 1.67 1.49 1xdzA1 ARG 147 HG3 0.07 0.13 0.00 -0.04 1.67 1.83 1xdzA1 ARG 147 HD2 0.08 0.06 -0.11 -0.04 3.22 3.21 1xdzA1 ARG 147 HD3 0.11 -0.02 -0.10 -0.04 3.22 3.17 1xdzA1 ALA 148 H 0.07 0.51 0.19 -0.55 8.40 8.63 1xdzA1 ALA 148 HA 0.06 0.12 0.88 -0.75 4.34 4.65 1xdzA1 ALA 148 HB3 0.07 -0.00 -0.10 -0.04 1.41 1.34 1xdzA1 VAL 149 H 0.04 0.14 0.17 -0.55 8.24 8.05 1xdzA1 VAL 149 HA 0.03 0.14 0.69 -0.75 4.13 4.23 1xdzA1 VAL 149 HB 0.03 0.01 0.11 -0.04 2.12 2.23 1xdzA1 VAL 149 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1xdzA1 VAL 149 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 1xdzA1 ALA 150 H 0.04 -0.03 -0.13 -0.55 8.40 7.73 1xdzA1 ALA 150 HA 0.03 -0.01 0.25 -0.75 4.34 3.86 1xdzA1 ALA 150 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1xdzA1 ARG 151 H 0.02 0.10 0.15 -0.55 8.46 8.18 1xdzA1 ARG 151 HA 0.02 0.12 0.52 -0.75 4.34 4.24 1xdzA1 ARG 151 HB2 0.02 -0.07 0.14 -0.04 1.90 1.95 1xdzA1 ARG 151 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1xdzA1 ARG 151 HG2 0.01 0.06 0.10 -0.04 1.67 1.80 1xdzA1 ARG 151 HG3 0.02 -0.01 0.15 -0.04 1.67 1.79 1xdzA1 ARG 151 HD2 0.01 -0.00 0.05 -0.04 3.22 3.24 1xdzA1 ARG 151 HD3 0.01 0.06 0.05 -0.04 3.22 3.30 1xdzA1 LEU 152 H 0.03 0.19 0.17 -0.55 8.37 8.21 1xdzA1 LEU 152 HA 0.08 0.12 0.33 -0.75 4.35 4.13 1xdzA1 LEU 152 HB2 0.03 0.06 0.08 -0.04 1.64 1.76 1xdzA1 LEU 152 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 1xdzA1 LEU 152 HG 0.06 -0.01 -0.18 -0.04 1.64 1.47 1xdzA1 LEU 152 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 1xdzA1 LEU 152 HD23 0.00 0.02 -0.04 -0.04 0.89 0.84 1xdzA1 SER 153 H 0.02 0.09 -0.25 -0.55 8.46 7.78 1xdzA1 SER 153 HA 0.01 0.15 0.38 -0.75 4.49 4.28 1xdzA1 SER 153 HB2 -0.01 -0.10 -0.03 -0.04 3.95 3.76 1xdzA1 SER 153 HB3 0.00 0.06 -0.14 -0.04 3.93 3.81 1xdzA1 VAL 154 H 0.02 0.13 -0.29 -0.55 8.24 7.54 1xdzA1 VAL 154 HA -0.00 0.09 0.46 -0.75 4.13 3.92 1xdzA1 VAL 154 HB 0.02 0.07 0.05 -0.04 2.12 2.21 1xdzA1 VAL 154 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 1xdzA1 VAL 154 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1xdzA1 LEU 155 H 0.04 0.63 -0.15 -0.55 8.37 8.34 1xdzA1 LEU 155 HA 0.02 -0.01 0.23 -0.75 4.35 3.84 1xdzA1 LEU 155 HB2 0.09 0.03 -0.14 -0.04 1.64 1.57 1xdzA1 LEU 155 HB3 0.17 0.06 -0.03 -0.04 1.64 1.80 1xdzA1 LEU 155 HG 0.31 0.02 -0.17 -0.04 1.64 1.76 1xdzA1 LEU 155 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.91 1xdzA1 LEU 155 HD23 0.18 0.01 -0.11 -0.04 0.89 0.92 1xdzA1 SER 156 H 0.05 0.57 -0.30 -0.55 8.46 8.24 1xdzA1 SER 156 HA -0.28 -0.01 0.34 -0.75 4.49 3.79 1xdzA1 SER 156 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 1xdzA1 SER 156 HB3 0.01 0.02 -0.09 -0.04 3.93 3.83 1xdzA1 GLU 157 H -0.06 0.30 -0.30 -0.55 8.60 8.00 1xdzA1 GLU 157 HA -0.11 0.11 0.34 -0.75 4.29 3.87 1xdzA1 GLU 157 HB2 -0.08 0.00 0.15 -0.04 2.09 2.12 1xdzA1 GLU 157 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 1xdzA1 GLU 157 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.26 1xdzA1 GLU 157 HG3 -0.02 0.08 0.09 -0.04 2.34 2.44 1xdzA1 LEU 158 H -0.06 0.32 -0.30 -0.55 8.37 7.79 1xdzA1 LEU 158 HA -0.01 0.05 0.40 -0.75 4.35 4.04 1xdzA1 LEU 158 HB2 -0.04 0.13 0.04 -0.04 1.64 1.73 1xdzA1 LEU 158 HB3 -0.01 -0.10 -0.03 -0.04 1.64 1.46 1xdzA1 LEU 158 HG -0.01 0.25 -0.05 -0.04 1.64 1.79 1xdzA1 LEU 158 HD13 0.01 -0.05 -0.07 -0.04 0.93 0.78 1xdzA1 LEU 158 HD23 0.02 -0.05 -0.13 -0.04 0.89 0.68 1xdzA1 CYS 159 H -0.27 0.29 -0.24 -0.55 8.50 7.73 1xdzA1 CYS 159 HA -0.16 0.10 0.57 -0.75 4.58 4.34 1xdzA1 CYS 159 HB2 -1.29 0.01 0.03 -0.04 2.97 1.68 1xdzA1 CYS 159 HB3 -0.69 -0.03 -0.12 -0.04 2.97 2.09 1xdzA1 LEU 160 H -0.38 0.49 0.13 -0.55 8.37 8.07 1xdzA1 LEU 160 HA -0.12 -0.04 0.29 -0.75 4.35 3.72 1xdzA1 LEU 160 HB2 -0.12 0.15 0.09 -0.04 1.64 1.72 1xdzA1 LEU 160 HB3 -0.04 0.18 -0.07 -0.04 1.64 1.67 1xdzA1 LEU 160 HG -0.15 -0.12 -0.01 -0.04 1.64 1.31 1xdzA1 LEU 160 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 1xdzA1 LEU 160 HD23 0.11 0.00 -0.16 -0.04 0.89 0.79 1xdzA1 PRO 161 HA 0.01 0.11 0.48 -0.51 4.44 4.53 1xdzA1 PRO 161 HB2 0.01 -0.03 -0.07 -0.04 2.28 2.15 1xdzA1 PRO 161 HB3 0.03 0.19 0.08 -0.04 2.02 2.27 1xdzA1 PRO 161 HG2 0.03 0.09 -0.10 -0.04 2.03 2.00 1xdzA1 PRO 161 HG3 0.03 -0.02 -0.12 -0.04 2.03 1.88 1xdzA1 PRO 161 HD2 -0.06 0.08 -0.67 -0.04 3.68 2.99 1xdzA1 PRO 161 HD3 -0.09 0.07 -0.08 -0.04 3.65 3.51 1xdzA1 LEU 162 H -0.00 0.47 -0.45 -0.55 8.37 7.85 1xdzA1 LEU 162 HA 0.09 -0.00 0.84 -0.75 4.35 4.53 1xdzA1 LEU 162 HB2 0.06 0.15 0.06 -0.04 1.64 1.87 1xdzA1 LEU 162 HB3 0.23 -0.10 0.06 -0.04 1.64 1.78 1xdzA1 LEU 162 HG 0.08 0.07 -0.11 -0.04 1.64 1.63 1xdzA1 LEU 162 HD13 0.15 -0.04 -0.04 -0.04 0.93 0.96 1xdzA1 LEU 162 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.71 1xdzA1 VAL 163 H 0.04 0.44 -0.15 -0.55 8.24 8.02 1xdzA1 VAL 163 HA 0.13 0.07 0.47 -0.75 4.13 4.05 1xdzA1 VAL 163 HB 0.05 0.09 -0.01 -0.04 2.12 2.21 1xdzA1 VAL 163 HG13 0.08 0.07 -0.35 -0.04 0.97 0.74 1xdzA1 VAL 163 HG23 0.08 -0.02 -0.18 -0.04 0.95 0.78 1xdzA1 LYS 164 H 0.07 0.60 0.09 -0.55 8.42 8.63 1xdzA1 LYS 164 HA 0.01 0.21 0.37 -0.75 4.32 4.16 1xdzA1 LYS 164 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 1xdzA1 LYS 164 HB3 -0.00 -0.07 -0.32 -0.04 1.79 1.36 1xdzA1 LYS 164 HG2 0.04 0.05 -0.13 -0.04 1.46 1.38 1xdzA1 LYS 164 HG3 0.02 0.14 -0.46 -0.04 1.46 1.12 1xdzA1 LYS 164 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 1xdzA1 LYS 164 HD3 0.00 -0.07 -0.21 -0.04 1.68 1.35 1xdzA1 LYS 164 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.87 1xdzA1 LYS 164 HE3 0.01 0.14 -0.13 -0.04 2.99 2.97 1xdzA1 LYS 165 H 0.01 0.11 0.11 -0.55 8.42 8.10 1xdzA1 LYS 165 HA 0.02 0.10 0.36 -0.75 4.32 4.05 1xdzA1 LYS 165 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1xdzA1 LYS 165 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1xdzA1 LYS 165 HG2 0.01 0.04 -0.10 -0.04 1.46 1.37 1xdzA1 LYS 165 HG3 0.01 0.02 -0.22 -0.04 1.46 1.23 1xdzA1 LYS 165 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1xdzA1 LYS 165 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1xdzA1 LYS 165 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 1xdzA1 LYS 165 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xdzA1 ASN 166 H 0.02 0.82 0.37 -0.55 8.53 9.19 1xdzA1 ASN 166 HA 0.02 0.01 0.39 -0.75 4.76 4.42 1xdzA1 ASN 166 HB2 0.01 0.14 0.16 -0.04 2.88 3.15 1xdzA1 ASN 166 HB3 0.01 -0.09 0.17 -0.04 2.79 2.84 1xdzA1 ASN 166 HD21 0.00 -0.06 -0.11 -0.04 7.03 6.82 1xdzA1 ASN 166 HD22 0.00 0.08 -0.16 -0.04 7.74 7.62 1xdzA1 GLY 167 H 0.03 0.57 -0.41 -0.55 8.43 8.07 1xdzA1 GLY 167 HA2 0.03 0.05 0.67 -0.51 4.01 4.25 1xdzA1 GLY 167 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 1xdzA1 LEU 168 H 0.06 0.60 0.41 -0.55 8.37 8.89 1xdzA1 LEU 168 HA 0.07 0.32 1.14 -0.75 4.35 5.12 1xdzA1 LEU 168 HB2 0.01 -0.07 0.08 -0.04 1.64 1.62 1xdzA1 LEU 168 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.51 1xdzA1 LEU 168 HG -0.01 0.04 -0.16 -0.04 1.64 1.47 1xdzA1 LEU 168 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1xdzA1 LEU 168 HD23 0.01 0.03 -0.16 -0.04 0.89 0.72 1xdzA1 PHE 169 H 0.17 0.66 0.32 -0.55 8.34 8.94 1xdzA1 PHE 169 HA 0.04 0.23 0.86 -0.75 4.62 5.00 1xdzA1 PHE 169 HB2 0.03 0.06 -0.04 -0.04 3.15 3.15 1xdzA1 PHE 169 HB3 0.02 -0.02 0.10 -0.04 3.06 3.11 1xdzA1 PHE 169 HD2 0.02 0.13 -0.09 -0.04 7.28 7.29 1xdzA1 PHE 169 HE2 0.02 -0.03 -0.20 -0.04 7.38 7.13 1xdzA1 PHE 169 HZ 0.02 -0.09 -0.24 -0.04 7.32 6.96 1xdzA1 VAL 170 H 0.20 0.76 0.31 -0.55 8.24 8.96 1xdzA1 VAL 170 HA -0.19 0.35 1.13 -0.75 4.13 4.67 1xdzA1 VAL 170 HB 0.09 -0.06 0.10 -0.04 2.12 2.21 1xdzA1 VAL 170 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1xdzA1 VAL 170 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1xdzA1 ALA 171 H -0.32 0.60 0.32 -0.55 8.40 8.46 1xdzA1 ALA 171 HA -0.04 0.24 1.01 -0.75 4.34 4.80 1xdzA1 ALA 171 HB3 -0.31 -0.02 0.04 -0.04 1.41 1.07 1xdzA1 LEU 172 H 0.05 0.62 0.41 -0.55 8.37 8.90 1xdzA1 LEU 172 HA 0.04 0.19 1.05 -0.75 4.35 4.87 1xdzA1 LEU 172 HB2 0.08 -0.09 0.24 -0.04 1.64 1.82 1xdzA1 LEU 172 HB3 0.07 0.04 0.03 -0.04 1.64 1.73 1xdzA1 LEU 172 HG 0.11 0.06 -0.00 -0.04 1.64 1.77 1xdzA1 LEU 172 HD13 0.09 -0.03 -0.24 -0.04 0.93 0.71 1xdzA1 LEU 172 HD23 0.09 0.01 0.00 -0.04 0.89 0.94 1xdzA1 LYS 173 H -0.01 0.87 0.45 -0.55 8.42 9.17 1xdzA1 LYS 173 HA 0.00 0.21 0.91 -0.75 4.32 4.69 1xdzA1 LYS 173 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 1xdzA1 LYS 173 HB3 -0.02 -0.21 0.15 -0.04 1.79 1.67 1xdzA1 LYS 173 HG2 0.02 0.24 -0.06 -0.04 1.46 1.62 1xdzA1 LYS 173 HG3 -0.01 -0.05 -0.46 -0.04 1.46 0.91 1xdzA1 LYS 173 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1xdzA1 LYS 173 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1xdzA1 LYS 173 HE2 0.02 -0.16 -0.02 -0.04 2.99 2.78 1xdzA1 LYS 173 HE3 0.01 -0.10 -0.00 -0.04 2.99 2.86 1xdzA1 ALA 174 H -0.02 0.14 0.16 -0.55 8.40 8.14 1xdzA1 ALA 174 HA -0.08 0.29 1.06 -0.75 4.34 4.85 1xdzA1 ALA 174 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 1xdzA1 ALA 175 H -0.04 -0.02 -0.13 -0.55 8.40 7.66 1xdzA1 ALA 175 HA -0.06 0.13 0.07 -0.75 4.34 3.73 1xdzA1 ALA 175 HB3 -0.03 0.08 -0.03 -0.04 1.41 1.39 1xdzA1 ALA 177 HA -0.01 0.22 1.82 -0.75 4.34 5.60 1xdzA1 ALA 177 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 1xdzA1 GLU 178 H -0.01 0.18 0.18 -0.55 8.60 8.40 1xdzA1 GLU 178 HA -0.01 0.10 0.46 -0.75 4.29 4.09 1xdzA1 GLU 178 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 1xdzA1 GLU 178 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 1xdzA1 GLU 178 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1xdzA1 GLU 178 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1xdzA1 GLU 179 H -0.00 0.11 -0.16 -0.55 8.60 8.01 1xdzA1 GLU 179 HA -0.00 0.14 0.49 -0.75 4.29 4.16 1xdzA1 GLU 179 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 1xdzA1 GLU 179 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 1xdzA1 GLU 179 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.24 1xdzA1 GLU 179 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1xdzA1 GLU 180 H -0.00 0.26 -0.11 -0.55 8.60 8.20 1xdzA1 GLU 180 HA 0.00 0.08 0.54 -0.75 4.29 4.16 1xdzA1 GLU 180 HB2 -0.00 0.24 0.09 -0.04 2.09 2.39 1xdzA1 GLU 180 HB3 0.00 -0.16 0.07 -0.04 1.99 1.87 1xdzA1 GLU 180 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1xdzA1 GLU 180 HG3 0.00 0.02 0.07 -0.04 2.34 2.40 1xdzA1 LEU 181 H -0.01 0.50 -0.22 -0.55 8.37 8.09 1xdzA1 LEU 181 HA -0.01 0.01 0.50 -0.75 4.35 4.11 1xdzA1 LEU 181 HB2 -0.01 0.17 0.03 -0.04 1.64 1.79 1xdzA1 LEU 181 HB3 -0.01 0.08 0.07 -0.04 1.64 1.74 1xdzA1 LEU 181 HG -0.02 -0.02 -0.14 -0.04 1.64 1.42 1xdzA1 LEU 181 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1xdzA1 LEU 181 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 1xdzA1 ASN 182 H -0.01 0.42 -0.22 -0.55 8.53 8.18 1xdzA1 ASN 182 HA -0.00 0.04 0.39 -0.75 4.76 4.43 1xdzA1 ASN 182 HB2 -0.00 0.24 0.22 -0.04 2.88 3.30 1xdzA1 ASN 182 HB3 -0.00 0.08 0.11 -0.04 2.79 2.93 1xdzA1 ASN 182 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 1xdzA1 ASN 182 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1xdzA1 ALA 183 H -0.00 0.42 -0.15 -0.55 8.40 8.12 1xdzA1 ALA 183 HA -0.00 0.11 0.52 -0.75 4.34 4.21 1xdzA1 ALA 183 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1xdzA1 GLY 184 H 0.00 0.48 -0.35 -0.55 8.43 8.02 1xdzA1 GLY 184 HA2 0.01 -0.11 0.25 -0.51 4.01 3.65 1xdzA1 GLY 184 HA3 0.01 0.08 0.26 -0.51 4.01 3.86 1xdzA1 LYS 185 H -0.00 0.77 -0.07 -0.55 8.42 8.57 1xdzA1 LYS 185 HA 0.00 -0.02 0.34 -0.75 4.32 3.89 1xdzA1 LYS 185 HB2 -0.00 0.14 0.13 -0.04 1.87 2.09 1xdzA1 LYS 185 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 1xdzA1 LYS 185 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1xdzA1 LYS 185 HG3 -0.01 0.10 -0.00 -0.04 1.46 1.50 1xdzA1 LYS 185 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1xdzA1 LYS 185 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1xdzA1 LYS 185 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1xdzA1 LYS 185 HE3 -0.02 -0.05 -0.16 -0.04 2.99 2.72 1xdzA1 LYS 186 H -0.00 0.34 -0.36 -0.55 8.42 7.84 1xdzA1 LYS 186 HA -0.00 0.06 0.46 -0.75 4.32 4.08 1xdzA1 LYS 186 HB2 -0.01 0.07 0.12 -0.04 1.87 2.02 1xdzA1 LYS 186 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1xdzA1 LYS 186 HG2 -0.00 0.23 0.10 -0.04 1.46 1.74 1xdzA1 LYS 186 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1xdzA1 LYS 186 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.51 1xdzA1 LYS 186 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1xdzA1 LYS 186 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1xdzA1 LYS 186 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1xdzA1 ALA 187 H -0.02 0.45 -0.09 -0.55 8.40 8.20 1xdzA1 ALA 187 HA -0.08 0.04 0.41 -0.75 4.34 3.96 1xdzA1 ALA 187 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 1xdzA1 ILE 188 H 0.00 0.63 -0.18 -0.55 8.25 8.15 1xdzA1 ILE 188 HA 0.02 -0.00 0.27 -0.75 4.18 3.71 1xdzA1 ILE 188 HB 0.02 0.12 0.07 -0.04 1.89 2.06 1xdzA1 ILE 188 HG12 0.15 -0.03 -0.09 -0.04 1.49 1.48 1xdzA1 ILE 188 HG13 0.07 0.01 -0.05 -0.04 1.21 1.20 1xdzA1 ILE 188 HG23 0.04 0.02 -0.38 -0.04 0.93 0.57 1xdzA1 ILE 188 HD13 0.04 -0.04 -0.22 -0.04 0.88 0.62 1xdzA1 THR 189 H -0.00 0.41 -0.21 -0.55 8.28 7.93 1xdzA1 THR 189 HA 0.01 0.23 0.45 -0.75 4.39 4.32 1xdzA1 THR 189 HB -0.00 0.08 0.17 -0.04 4.32 4.52 1xdzA1 THR 189 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1xdzA1 THR 190 H -0.03 0.45 -0.13 -0.55 8.28 8.02 1xdzA1 THR 190 HA 0.00 0.00 0.42 -0.75 4.39 4.06 1xdzA1 THR 190 HB -0.11 0.07 0.17 -0.04 4.32 4.41 1xdzA1 THR 190 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.02 1xdzA1 LEU 191 H -0.06 0.43 -0.33 -0.55 8.37 7.86 1xdzA1 LEU 191 HA -0.04 0.08 0.48 -0.75 4.35 4.10 1xdzA1 LEU 191 HB2 -0.06 0.01 0.01 -0.04 1.64 1.57 1xdzA1 LEU 191 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.56 1xdzA1 LEU 191 HG -0.30 -0.02 -0.07 -0.04 1.64 1.22 1xdzA1 LEU 191 HD13 -0.14 -0.01 -0.39 -0.04 0.93 0.35 1xdzA1 LEU 191 HD23 -0.30 0.00 -0.04 -0.04 0.89 0.51 1xdzA1 GLY 192 H 0.00 0.37 -0.47 -0.55 8.43 7.78 1xdzA1 GLY 192 HA2 0.02 -0.02 0.19 -0.51 4.01 3.69 1xdzA1 GLY 192 HA3 0.02 0.26 0.37 -0.51 4.01 4.15 1xdzA1 GLY 193 H 0.02 0.57 0.03 -0.55 8.43 8.50 1xdzA1 GLY 193 HA2 0.04 0.22 0.93 -0.51 4.01 4.69 1xdzA1 GLY 193 HA3 0.06 -0.10 0.18 -0.51 4.01 3.64 1xdzA1 GLU 194 H 0.04 0.55 0.25 -0.55 8.60 8.89 1xdzA1 GLU 194 HA 0.01 0.09 0.63 -0.75 4.29 4.27 1xdzA1 GLU 194 HB2 0.01 0.07 -0.10 -0.04 2.09 2.03 1xdzA1 GLU 194 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1xdzA1 GLU 194 HG2 0.00 0.09 -0.29 -0.04 2.34 2.10 1xdzA1 GLU 194 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1xdzA1 LEU 195 H 0.00 0.14 0.07 -0.55 8.37 8.03 1xdzA1 LEU 195 HA -0.02 0.04 0.58 -0.75 4.35 4.19 1xdzA1 LEU 195 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.60 1xdzA1 LEU 195 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 1xdzA1 LEU 195 HG -0.05 0.03 -0.33 -0.04 1.64 1.24 1xdzA1 LEU 195 HD13 -0.07 0.03 -0.09 -0.04 0.93 0.76 1xdzA1 LEU 195 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 1xdzA1 GLU 196 H -0.03 0.64 0.57 -0.55 8.60 9.23 1xdzA1 GLU 196 HA -0.02 0.14 0.83 -0.75 4.29 4.48 1xdzA1 GLU 196 HB2 -0.02 0.07 0.14 -0.04 2.09 2.25 1xdzA1 GLU 196 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1xdzA1 GLU 196 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1xdzA1 GLU 196 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1xdzA1 ASN 197 H -0.09 0.35 0.33 -0.55 8.53 8.57 1xdzA1 ASN 197 HA -0.16 0.14 0.77 -0.75 4.76 4.76 1xdzA1 ASN 197 HB2 -0.18 -0.04 -0.01 -0.04 2.88 2.61 1xdzA1 ASN 197 HB3 -0.83 0.02 -0.15 -0.04 2.79 1.79 1xdzA1 ASN 197 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1xdzA1 ASN 197 HD22 -0.14 -0.04 0.09 -0.04 7.74 7.61 1xdzA1 ILE 198 H -0.21 0.26 0.15 -0.55 8.25 7.90 1xdzA1 ILE 198 HA -0.20 0.26 0.83 -0.75 4.18 4.31 1xdzA1 ILE 198 HB -0.10 -0.01 0.11 -0.04 1.89 1.86 1xdzA1 ILE 198 HG12 -0.10 0.01 -0.00 -0.04 1.49 1.36 1xdzA1 ILE 198 HG13 -0.10 -0.05 -0.27 -0.04 1.21 0.75 1xdzA1 ILE 198 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.59 1xdzA1 ILE 198 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 1xdzA1 HIS 199 H -0.15 0.75 0.25 -0.55 8.41 8.71 1xdzA1 HIS 199 HA -0.05 0.15 0.88 -0.75 4.63 4.85 1xdzA1 HIS 199 HB2 -0.52 -0.07 0.12 -0.04 3.26 2.76 1xdzA1 HIS 199 HB3 -0.50 0.05 -0.03 -0.04 3.20 2.68 1xdzA1 HIS 199 HD2 -0.23 0.01 -0.12 -0.04 6.97 6.58 1xdzA1 HIS 199 HE1 0.06 0.03 -0.04 -0.04 7.75 7.75 1xdzA1 SER 200 H 0.12 0.24 0.16 -0.55 8.46 8.43 1xdzA1 SER 200 HA -0.04 0.30 1.04 -0.75 4.49 5.03 1xdzA1 SER 200 HB2 0.04 -0.02 0.10 -0.04 3.95 4.02 1xdzA1 SER 200 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 1xdzA1 PHE 201 H -0.34 0.64 0.34 -0.55 8.34 8.42 1xdzA1 PHE 201 HA 0.07 0.09 0.63 -0.75 4.62 4.66 1xdzA1 PHE 201 HB2 0.15 -0.00 0.05 -0.04 3.15 3.31 1xdzA1 PHE 201 HB3 0.15 0.09 -0.27 -0.04 3.06 2.99 1xdzA1 PHE 201 HD2 0.09 0.03 -0.52 -0.04 7.28 6.84 1xdzA1 PHE 201 HE2 0.03 -0.02 -0.23 -0.04 7.38 7.12 1xdzA1 PHE 201 HZ 0.09 -0.00 -0.21 -0.04 7.32 7.16 1xdzA1 LYS 202 H 0.28 0.17 0.09 -0.55 8.42 8.41 1xdzA1 LYS 202 HA -0.01 0.29 0.80 -0.75 4.32 4.65 1xdzA1 LYS 202 HB2 0.10 -0.06 -0.07 -0.04 1.87 1.79 1xdzA1 LYS 202 HB3 0.05 -0.01 -0.26 -0.04 1.79 1.53 1xdzA1 LYS 202 HG2 0.00 0.04 -0.33 -0.04 1.46 1.14 1xdzA1 LYS 202 HG3 0.04 -0.11 -0.32 -0.04 1.46 1.03 1xdzA1 LYS 202 HD2 0.04 -0.07 -0.07 -0.04 1.69 1.55 1xdzA1 LYS 202 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 1xdzA1 LYS 202 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.83 1xdzA1 LYS 202 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 1xdzA1 LEU 203 H 0.05 0.66 0.09 -0.55 8.37 8.62 1xdzA1 LEU 203 HA 0.28 0.14 0.58 -0.75 4.35 4.59 1xdzA1 LEU 203 HB2 0.07 0.11 0.07 -0.04 1.64 1.85 1xdzA1 LEU 203 HB3 0.05 -0.18 0.04 -0.04 1.64 1.51 1xdzA1 LEU 203 HG 0.11 0.03 -0.02 -0.04 1.64 1.72 1xdzA1 LEU 203 HD13 0.32 0.02 -0.05 -0.04 0.93 1.18 1xdzA1 LEU 203 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 1xdzA1 PRO 204 HA 0.03 0.07 0.35 -0.51 4.44 4.38 1xdzA1 PRO 204 HB2 -0.17 -0.03 -0.04 -0.04 2.28 2.00 1xdzA1 PRO 204 HB3 -0.06 0.03 0.08 -0.04 2.02 2.02 1xdzA1 PRO 204 HG2 -0.36 0.04 0.03 -0.04 2.03 1.71 1xdzA1 PRO 204 HG3 0.09 0.11 0.06 -0.04 2.03 2.25 1xdzA1 PRO 204 HD2 0.06 0.06 0.14 -0.04 3.68 3.90 1xdzA1 PRO 204 HD3 0.33 0.26 0.24 -0.04 3.65 4.44 1xdzA1 ILE 205 H -0.01 0.16 0.07 -0.55 8.25 7.92 1xdzA1 ILE 205 HA -0.02 0.03 0.36 -0.75 4.18 3.80 1xdzA1 ILE 205 HB -0.04 0.10 -0.02 -0.04 1.89 1.90 1xdzA1 ILE 205 HG12 -0.04 0.03 -0.06 -0.04 1.49 1.37 1xdzA1 ILE 205 HG13 -0.06 -0.12 -0.25 -0.04 1.21 0.75 1xdzA1 ILE 205 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 1xdzA1 ILE 205 HD13 -0.07 0.02 -0.32 -0.04 0.88 0.47 1xdzA1 GLU 206 H -0.02 0.56 0.19 -0.55 8.60 8.78 1xdzA1 GLU 206 HA -0.02 0.07 0.47 -0.75 4.29 4.07 1xdzA1 GLU 206 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1xdzA1 GLU 206 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1xdzA1 GLU 206 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1xdzA1 GLU 206 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 1xdzA1 GLU 207 H 0.01 0.45 -0.34 -0.55 8.60 8.17 1xdzA1 GLU 207 HA 0.03 0.13 0.14 -0.75 4.29 3.84 1xdzA1 GLU 207 HB2 0.00 0.12 0.06 -0.04 2.09 2.23 1xdzA1 GLU 207 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1xdzA1 GLU 207 HG2 0.00 0.21 -0.64 -0.04 2.34 1.87 1xdzA1 GLU 207 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.13 1xdzA1 SER 208 H 0.00 -0.00 -0.29 -0.55 8.46 7.62 1xdzA1 SER 208 HA -0.02 0.11 0.57 -0.75 4.49 4.39 1xdzA1 SER 208 HB2 -0.03 0.08 0.02 -0.04 3.95 3.98 1xdzA1 SER 208 HB3 -0.02 0.02 0.01 -0.04 3.93 3.89 1xdzA1 ASP 209 H -0.04 0.08 0.20 -0.55 8.40 8.08 1xdzA1 ASP 209 HA -0.10 0.16 0.49 -0.75 4.63 4.42 1xdzA1 ASP 209 HB2 -0.06 0.02 0.15 -0.04 2.71 2.78 1xdzA1 ASP 209 HB3 -0.09 0.03 0.03 -0.04 2.70 2.63 1xdzA1 ARG 210 H -0.35 0.71 0.43 -0.55 8.46 8.70 1xdzA1 ARG 210 HA -0.23 0.15 0.86 -0.75 4.34 4.36 1xdzA1 ARG 210 HB2 -1.32 -0.03 -0.12 -0.04 1.90 0.40 1xdzA1 ARG 210 HB3 -0.60 0.02 -0.02 -0.04 1.80 1.16 1xdzA1 ARG 210 HG2 -0.14 0.05 -0.46 -0.04 1.67 1.08 1xdzA1 ARG 210 HG3 -0.02 -0.06 -0.16 -0.04 1.67 1.40 1xdzA1 ARG 210 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1xdzA1 ARG 210 HD3 -0.09 0.11 0.14 -0.04 3.22 3.33 1xdzA1 ASN 211 H -0.18 0.69 0.19 -0.55 8.53 8.69 1xdzA1 ASN 211 HA -0.15 0.40 0.76 -0.75 4.76 5.01 1xdzA1 ASN 211 HB2 -0.08 -0.22 -0.07 -0.04 2.88 2.46 1xdzA1 ASN 211 HB3 -0.07 0.02 -0.09 -0.04 2.79 2.61 1xdzA1 ASN 211 HD21 -0.08 0.08 -0.29 -0.04 7.03 6.70 1xdzA1 ASN 211 HD22 -0.09 -0.17 -0.65 -0.04 7.74 6.78 1xdzA1 ILE 212 H 0.05 0.63 0.28 -0.55 8.25 8.66 1xdzA1 ILE 212 HA 0.01 0.31 1.10 -0.75 4.18 4.85 1xdzA1 ILE 212 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1xdzA1 ILE 212 HG12 0.14 -0.00 0.03 -0.04 1.49 1.62 1xdzA1 ILE 212 HG13 0.37 -0.06 -0.32 -0.04 1.21 1.16 1xdzA1 ILE 212 HG23 0.08 0.01 -0.23 -0.04 0.93 0.75 1xdzA1 ILE 212 HD13 0.25 0.01 -0.23 -0.04 0.88 0.88 1xdzA1 MET 213 H -0.08 0.62 0.33 -0.55 8.47 8.80 1xdzA1 MET 213 HA -0.12 0.25 0.96 -0.75 4.52 4.85 1xdzA1 MET 213 HB2 -0.21 -0.06 0.15 -0.04 2.15 1.99 1xdzA1 MET 213 HB3 -0.13 0.03 0.05 -0.04 2.03 1.93 1xdzA1 MET 213 HG2 -0.08 0.01 -0.14 -0.04 2.63 2.37 1xdzA1 MET 213 HG3 -0.08 0.03 -0.10 -0.04 2.56 2.36 1xdzA1 MET 213 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.94 1xdzA1 VAL 214 H -0.11 0.67 0.39 -0.55 8.24 8.64 1xdzA1 VAL 214 HA -0.09 0.26 1.08 -0.75 4.13 4.62 1xdzA1 VAL 214 HB 0.00 -0.09 0.18 -0.04 2.12 2.17 1xdzA1 VAL 214 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1xdzA1 VAL 214 HG23 0.11 0.02 -0.20 -0.04 0.95 0.84 1xdzA1 ILE 215 H -0.07 0.74 0.34 -0.55 8.25 8.71 1xdzA1 ILE 215 HA -0.01 0.10 0.97 -0.75 4.18 4.49 1xdzA1 ILE 215 HB 0.07 0.04 0.10 -0.04 1.89 2.07 1xdzA1 ILE 215 HG12 0.01 -0.04 -0.19 -0.04 1.49 1.23 1xdzA1 ILE 215 HG13 -0.09 -0.08 -0.50 -0.04 1.21 0.50 1xdzA1 ILE 215 HG23 0.13 -0.00 -0.28 -0.04 0.93 0.73 1xdzA1 ILE 215 HD13 -0.17 0.01 -0.16 -0.04 0.88 0.51 1xdzA1 ARG 216 H 0.02 0.64 0.36 -0.55 8.46 8.93 1xdzA1 ARG 216 HA 0.04 0.31 0.86 -0.75 4.34 4.79 1xdzA1 ARG 216 HB2 0.01 -0.03 0.06 -0.04 1.90 1.89 1xdzA1 ARG 216 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 1xdzA1 ARG 216 HG2 0.01 -0.06 -0.10 -0.04 1.67 1.48 1xdzA1 ARG 216 HG3 0.02 0.03 -0.47 -0.04 1.67 1.21 1xdzA1 ARG 216 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1xdzA1 ARG 216 HD3 0.02 0.28 -0.07 -0.04 3.22 3.41 1xdzA1 LYS 217 H 0.04 0.75 0.15 -0.55 8.42 8.81 1xdzA1 LYS 217 HA 0.04 0.13 0.70 -0.75 4.32 4.44 1xdzA1 LYS 217 HB2 0.06 -0.06 -0.12 -0.04 1.87 1.71 1xdzA1 LYS 217 HB3 0.04 -0.07 0.17 -0.04 1.79 1.88 1xdzA1 LYS 217 HG2 0.03 0.22 -0.39 -0.04 1.46 1.28 1xdzA1 LYS 217 HG3 0.03 -0.10 -0.23 -0.04 1.46 1.12 1xdzA1 LYS 217 HD2 0.03 0.05 -0.17 -0.04 1.69 1.56 1xdzA1 LYS 217 HD3 0.04 -0.11 -0.10 -0.04 1.68 1.46 1xdzA1 LYS 217 HE2 0.02 0.13 0.06 -0.04 2.99 3.16 1xdzA1 LYS 217 HE3 0.02 0.13 -0.00 -0.04 2.99 3.09 1xdzA1 ILE 218 H 0.03 0.43 0.31 -0.55 8.25 8.46 1xdzA1 ILE 218 HA 0.02 0.09 0.70 -0.75 4.18 4.23 1xdzA1 ILE 218 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1xdzA1 ILE 218 HG12 0.02 -0.02 -0.29 -0.04 1.49 1.16 1xdzA1 ILE 218 HG13 0.02 0.12 -0.20 -0.04 1.21 1.11 1xdzA1 ILE 218 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1xdzA1 ILE 218 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1xdzA1 LYS 219 H 0.02 0.64 0.20 -0.55 8.42 8.73 1xdzA1 LYS 219 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1xdzA1 LYS 219 HB2 0.01 -0.09 0.16 -0.04 1.87 1.91 1xdzA1 LYS 219 HB3 0.01 0.00 -0.14 -0.04 1.79 1.62 1xdzA1 LYS 219 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 1xdzA1 LYS 219 HG3 0.02 0.32 -0.34 -0.04 1.46 1.42 1xdzA1 LYS 219 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 1xdzA1 LYS 219 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1xdzA1 LYS 219 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 1xdzA1 LYS 219 HE3 0.01 0.02 -0.07 -0.04 2.99 2.92 1xdzA1 ASN 220 H 0.01 0.03 0.11 -0.55 8.53 8.13 1xdzA1 ASN 220 HA 0.02 0.11 0.43 -0.75 4.76 4.57 1xdzA1 ASN 220 HB2 0.01 -0.08 0.06 -0.04 2.88 2.83 1xdzA1 ASN 220 HB3 0.01 0.13 0.02 -0.04 2.79 2.91 1xdzA1 ASN 220 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1xdzA1 ASN 220 HD22 0.00 -0.04 0.06 -0.04 7.74 7.72 1xdzA1 THR 221 H 0.02 0.12 0.15 -0.55 8.28 8.02 1xdzA1 THR 221 HA 0.05 0.17 0.45 -0.75 4.39 4.30 1xdzA1 THR 221 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 1xdzA1 THR 221 HG23 0.10 0.03 -0.07 -0.04 1.22 1.24 1xdzA1 PRO 222 HA 0.03 -0.01 0.48 -0.51 4.44 4.44 1xdzA1 PRO 222 HB2 0.14 -0.09 0.02 -0.04 2.28 2.31 1xdzA1 PRO 222 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 1xdzA1 PRO 222 HG2 0.23 0.05 0.12 -0.04 2.03 2.38 1xdzA1 PRO 222 HG3 0.09 0.02 0.12 -0.04 2.03 2.21 1xdzA1 PRO 222 HD2 0.19 0.04 0.23 -0.04 3.68 4.09 1xdzA1 PRO 222 HD3 0.08 0.29 0.23 -0.04 3.65 4.22 1xdzA1 LYS 223 H -0.02 0.06 0.16 -0.55 8.42 8.08 1xdzA1 LYS 223 HA -0.01 0.24 0.28 -0.75 4.32 4.08 1xdzA1 LYS 223 HB2 -0.04 -0.08 0.06 -0.04 1.87 1.76 1xdzA1 LYS 223 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1xdzA1 LYS 223 HG2 -0.01 0.11 0.06 -0.04 1.46 1.58 1xdzA1 LYS 223 HG3 -0.01 -0.06 0.13 -0.04 1.46 1.48 1xdzA1 LYS 223 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1xdzA1 LYS 223 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1xdzA1 LYS 223 HE2 -0.02 0.04 0.01 -0.04 2.99 2.99 1xdzA1 LYS 223 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1xdzA1 LYS 224 H -0.16 -0.02 -0.33 -0.55 8.42 7.35 1xdzA1 LYS 224 HA -0.15 0.07 0.35 -0.75 4.32 3.83 1xdzA1 LYS 224 HB2 -0.34 -0.04 0.04 -0.04 1.87 1.49 1xdzA1 LYS 224 HB3 -0.22 -0.05 0.03 -0.04 1.79 1.51 1xdzA1 LYS 224 HG2 -0.41 -0.05 -0.07 -0.04 1.46 0.89 1xdzA1 LYS 224 HG3 -1.56 0.06 -0.23 -0.04 1.46 -0.31 1xdzA1 LYS 224 HD2 -0.21 -0.03 -0.02 -0.04 1.69 1.38 1xdzA1 LYS 224 HD3 -0.25 0.02 -0.04 -0.04 1.68 1.37 1xdzA1 LYS 224 HE2 -0.66 0.01 -0.10 -0.04 2.99 2.20 1xdzA1 LYS 224 HE3 -0.27 -0.02 -0.05 -0.04 2.99 2.61 1xdzA1 TYR 225 H -0.06 0.52 -0.45 -0.55 8.29 7.74 1xdzA1 TYR 225 HA -0.01 -0.11 0.60 -0.75 4.56 4.29 1xdzA1 TYR 225 HB2 -0.01 0.17 0.01 -0.04 3.06 3.20 1xdzA1 TYR 225 HB3 -0.01 -0.02 -0.00 -0.04 2.98 2.90 1xdzA1 TYR 225 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.07 1xdzA1 TYR 225 HE2 0.00 0.00 -0.06 -0.04 6.85 6.75 1xdzA1 PRO 226 HA 0.19 -0.10 0.37 -0.51 4.44 4.39 1xdzA1 PRO 226 HB2 0.05 -0.07 -0.04 -0.04 2.28 2.18 1xdzA1 PRO 226 HB3 0.05 0.21 0.01 -0.04 2.02 2.24 1xdzA1 PRO 226 HG2 0.04 0.19 0.07 -0.04 2.03 2.29 1xdzA1 PRO 226 HG3 0.04 -0.02 0.06 -0.04 2.03 2.07 1xdzA1 PRO 226 HD2 0.03 0.14 -0.06 -0.04 3.68 3.74 1xdzA1 PRO 226 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 1xdzA1 ARG 227 H 0.15 -0.04 0.11 -0.55 8.46 8.12 1xdzA1 ARG 227 HA 0.01 0.28 0.60 -0.75 4.34 4.47 1xdzA1 ARG 227 HB2 0.08 -0.10 0.04 -0.04 1.90 1.88 1xdzA1 ARG 227 HB3 0.03 -0.11 0.13 -0.04 1.80 1.81 1xdzA1 ARG 227 HG2 -0.05 0.04 0.05 -0.04 1.67 1.67 1xdzA1 ARG 227 HG3 0.06 0.07 -0.01 -0.04 1.67 1.75 1xdzA1 ARG 227 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 1xdzA1 ARG 227 HD3 0.10 0.01 -0.05 -0.04 3.22 3.24 1xdzA1 LYS 228 H 0.01 0.08 0.11 -0.55 8.42 8.07 1xdzA1 LYS 228 HA 0.01 0.16 0.24 -0.75 4.32 3.98 1xdzA1 LYS 228 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 1xdzA1 LYS 228 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 1xdzA1 LYS 228 HG2 -0.00 0.03 0.09 -0.04 1.46 1.53 1xdzA1 LYS 228 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1xdzA1 LYS 228 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 1xdzA1 LYS 228 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1xdzA1 LYS 228 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1xdzA1 LYS 228 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.01 1xdzA1 PRO 229 HA 0.02 -0.09 0.42 -0.51 4.44 4.28 1xdzA1 PRO 229 HB2 0.01 0.07 0.15 -0.04 2.28 2.47 1xdzA1 PRO 229 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 1xdzA1 PRO 229 HG2 0.01 0.08 0.08 -0.04 2.03 2.15 1xdzA1 PRO 229 HG3 0.02 -0.11 0.05 -0.04 2.03 1.94 1xdzA1 PRO 229 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 1xdzA1 PRO 229 HD3 0.02 0.27 0.03 -0.04 3.65 3.92 1xdzA1 GLY 230 H 0.02 0.08 0.17 -0.55 8.43 8.16 1xdzA1 GLY 230 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 1xdzA1 GLY 230 HA3 0.02 0.24 0.77 -0.51 4.01 4.53 1xdzA1 THR 231 H 0.02 0.77 -0.19 -0.55 8.28 8.33 1xdzA1 THR 231 HA 0.02 0.05 0.46 -0.75 4.39 4.16 1xdzA1 THR 231 HB 0.03 0.06 -0.03 -0.04 4.32 4.34 1xdzA1 THR 231 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1xdzA1 PRO 232 HA 0.04 0.17 0.28 -0.51 4.44 4.42 1xdzA1 PRO 232 HB2 0.02 -0.05 -0.09 -0.04 2.28 2.13 1xdzA1 PRO 232 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 1xdzA1 PRO 232 HG2 0.03 0.05 -0.06 -0.04 2.03 2.01 1xdzA1 PRO 232 HG3 0.06 0.03 -0.01 -0.04 2.03 2.07 1xdzA1 PRO 232 HD2 0.03 -0.19 -0.04 -0.04 3.68 3.43 1xdzA1 PRO 232 HD3 0.04 0.31 -0.09 -0.04 3.65 3.87 1xdzA1 ASN 233 H 0.02 0.06 -0.48 -0.55 8.53 7.59 1xdzA1 ASN 233 HA 0.02 0.01 0.44 -0.75 4.76 4.47 1xdzA1 ASN 233 HB2 0.02 0.15 0.05 -0.04 2.88 3.06 1xdzA1 ASN 233 HB3 0.02 0.00 0.00 -0.04 2.79 2.77 1xdzA1 ASN 233 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.96 1xdzA1 ASN 233 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1xdzA1 LYS 234 H 0.02 0.34 -0.14 -0.55 8.42 8.09 1xdzA1 LYS 234 HA 0.01 0.02 0.52 -0.75 4.32 4.13 1xdzA1 LYS 234 HB2 0.02 0.04 0.17 -0.04 1.87 2.05 1xdzA1 LYS 234 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 1xdzA1 LYS 234 HG2 0.01 -0.05 0.01 -0.04 1.46 1.40 1xdzA1 LYS 234 HG3 0.01 0.12 0.03 -0.04 1.46 1.58 1xdzA1 LYS 234 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1xdzA1 LYS 234 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1xdzA1 LYS 234 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1xdzA1 LYS 234 HE3 0.01 -0.01 -0.15 -0.04 2.99 2.80 1xdzA1 SER 235 H 0.02 0.63 -0.15 -0.55 8.46 8.41 1xdzA1 SER 235 HA 0.02 0.17 0.75 -0.75 4.49 4.67 1xdzA1 SER 235 HB2 0.03 -0.03 0.10 -0.04 3.95 4.01 1xdzA1 SER 235 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 1xdzA1 PRO 236 HA 0.01 0.06 0.40 -0.51 4.44 4.40 1xdzA1 PRO 236 HB2 0.01 -0.13 -0.10 -0.04 2.28 2.02 1xdzA1 PRO 236 HB3 0.01 -0.15 -0.03 -0.04 2.02 1.80 1xdzA1 PRO 236 HG2 0.01 -0.05 0.00 -0.04 2.03 1.96 1xdzA1 PRO 236 HG3 0.01 0.11 0.04 -0.04 2.03 2.15 1xdzA1 PRO 236 HD2 0.01 0.07 -0.00 -0.04 3.68 3.72 1xdzA1 PRO 236 HD3 0.02 0.24 -0.57 -0.04 3.65 3.29 1xdzA1 ILE 237 H -0.02 0.11 0.10 -0.55 8.25 7.89 1xdzA1 ILE 237 HA 0.02 0.12 0.32 -0.75 4.18 3.88 1xdzA1 ILE 237 HB -0.09 -0.12 0.11 -0.04 1.89 1.76 1xdzA1 ILE 237 HG12 -0.11 0.05 0.05 -0.04 1.49 1.43 1xdzA1 ILE 237 HG13 -0.12 -0.05 0.10 -0.04 1.21 1.10 1xdzA1 ILE 237 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 1xdzA1 ILE 237 HD13 -0.70 0.02 -0.00 -0.04 0.88 0.16 1xdzA1 GLU 238 H -0.01 -0.08 -0.35 -0.55 8.60 7.62 1xdzA1 GLU 238 HA 0.00 0.31 0.70 -0.75 4.29 4.55 1xdzA1 GLU 238 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 1xdzA1 GLU 238 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 1xdzA1 GLU 238 HG2 -0.03 -0.10 -0.41 -0.04 2.34 1.76 1xdzA1 GLU 238 HG3 -0.01 -0.08 -0.10 -0.04 2.34 2.10