============================================================================= 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. TYR 6 0.840 56.694 1.884 -22.095 -99.200 -91.000 PHE 7 1.000 48.977 0.430 -25.393 -99.200 -91.000 TRP 11 1.040 53.821 -8.130 -28.848 -99.200 -91.000 TRP6 11 1.020 54.993 -6.414 -27.717 -99.200 -91.000 PHE 12 1.000 54.682 -10.791 -25.377 -99.200 -91.000 TYR 20 0.840 48.804 -3.260 -28.580 -99.200 -91.000 TYR 39 0.840 58.881 3.696 -26.794 -99.200 -91.000 TYR 46 0.840 68.864 -1.662 -33.566 -99.200 -91.000 HIS 54 0.900 61.416 -10.207 -39.915 -99.200 -91.000 TYR 57 0.840 66.891 -9.236 -36.562 -99.200 -91.000 HIS 59 0.900 69.821 -17.599 -29.891 -99.200 -91.000 TRP 63 1.040 65.688 -6.666 -32.192 -99.200 -91.000 TRP6 63 1.020 64.469 -7.520 -30.352 -99.200 -91.000 TYR 68 0.840 66.718 -3.129 -20.550 -99.200 -91.000 TYR 85 0.840 48.612 -6.844 -13.813 -99.200 -91.000 TYR 100 0.840 63.436 2.700 -16.097 -99.200 -91.000 TYR 107 0.840 48.408 8.030 -11.694 -99.200 -91.000 TYR 117 0.840 38.504 -3.023 -11.255 -99.200 -91.000 TRP 126 1.040 46.849 -3.679 -3.900 -99.200 -91.000 TRP6 126 1.020 47.837 -3.177 -1.808 -99.200 -91.000 PHE 141 1.000 42.946 8.214 -14.638 -99.200 -91.000 PHE 143 1.000 45.588 8.891 -18.275 -99.200 -91.000 PHE 148 1.000 47.038 4.951 -3.183 -99.200 -91.000 PHE 150 1.000 44.453 1.432 -0.503 -99.200 -91.000 TYR 151 0.840 42.176 -5.128 -8.234 -99.200 -91.000 TYR 156 0.840 48.866 -13.824 -7.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f8yA1 PRO 2 HA 0.01 -0.07 0.19 -0.51 4.44 4.05 1f8yA1 PRO 2 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.15 1f8yA1 PRO 2 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1f8yA1 PRO 2 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1f8yA1 PRO 2 HG3 0.00 -0.03 0.04 -0.04 2.03 2.01 1f8yA1 PRO 2 HD2 0.00 -0.02 0.03 -0.04 3.68 3.65 1f8yA1 PRO 2 HD3 0.00 -0.03 0.03 -0.04 3.65 3.61 1f8yA1 LYS 3 H 0.01 0.23 0.14 -0.55 8.42 8.25 1f8yA1 LYS 3 HA 0.04 0.27 0.73 -0.75 4.32 4.61 1f8yA1 LYS 3 HB2 0.01 -0.11 -0.07 -0.04 1.87 1.67 1f8yA1 LYS 3 HB3 0.01 -0.04 -0.28 -0.04 1.79 1.43 1f8yA1 LYS 3 HG2 0.02 0.08 -0.27 -0.04 1.46 1.26 1f8yA1 LYS 3 HG3 0.02 0.06 -0.30 -0.04 1.46 1.19 1f8yA1 LYS 3 HD2 0.01 -0.10 -0.11 -0.04 1.69 1.44 1f8yA1 LYS 3 HD3 0.00 -0.09 -0.18 -0.04 1.68 1.38 1f8yA1 LYS 3 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1f8yA1 LYS 3 HE3 0.00 -0.13 -0.02 -0.04 2.99 2.81 1f8yA1 LYS 4 H 0.02 0.70 0.34 -0.55 8.42 8.92 1f8yA1 LYS 4 HA 0.01 0.18 0.97 -0.75 4.32 4.73 1f8yA1 LYS 4 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1f8yA1 LYS 4 HB3 0.02 0.00 0.12 -0.04 1.79 1.89 1f8yA1 LYS 4 HG2 0.07 -0.09 -0.33 -0.04 1.46 1.07 1f8yA1 LYS 4 HG3 0.12 0.20 -0.16 -0.04 1.46 1.59 1f8yA1 LYS 4 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 1f8yA1 LYS 4 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1f8yA1 LYS 4 HE2 0.04 0.12 -0.02 -0.04 2.99 3.09 1f8yA1 LYS 4 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1f8yA1 THR 5 H 0.00 0.15 0.28 -0.55 8.28 8.16 1f8yA1 THR 5 HA -0.03 0.21 0.90 -0.75 4.39 4.71 1f8yA1 THR 5 HB 0.02 0.11 0.05 -0.04 4.32 4.46 1f8yA1 THR 5 HG23 0.00 0.04 -0.09 -0.04 1.22 1.14 1f8yA1 ILE 6 H -0.01 0.20 0.21 -0.55 8.25 8.10 1f8yA1 ILE 6 HA 0.03 0.26 1.05 -0.75 4.18 4.76 1f8yA1 ILE 6 HB 0.01 0.05 -0.02 -0.04 1.89 1.89 1f8yA1 ILE 6 HG12 -0.11 0.02 -0.14 -0.04 1.49 1.22 1f8yA1 ILE 6 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.08 1f8yA1 ILE 6 HG23 -0.28 -0.01 -0.27 -0.04 0.93 0.32 1f8yA1 ILE 6 HD13 0.09 -0.01 -0.38 -0.04 0.88 0.53 1f8yA1 TYR 7 H 0.19 0.58 0.37 -0.55 8.29 8.88 1f8yA1 TYR 7 HA 0.16 0.19 0.89 -0.75 4.56 5.04 1f8yA1 TYR 7 HB2 0.02 0.26 -0.01 -0.04 3.06 3.29 1f8yA1 TYR 7 HB3 0.04 -0.04 0.24 -0.04 2.98 3.17 1f8yA1 TYR 7 HD2 -0.07 -0.02 -0.31 -0.04 7.15 6.71 1f8yA1 TYR 7 HE2 -0.06 -0.07 -0.08 -0.04 6.85 6.61 1f8yA1 PHE 8 H -0.10 0.64 0.22 -0.55 8.34 8.54 1f8yA1 PHE 8 HA -0.08 0.10 0.61 -0.75 4.62 4.49 1f8yA1 PHE 8 HB2 -0.17 0.07 0.05 -0.04 3.15 3.06 1f8yA1 PHE 8 HB3 -0.22 -0.10 0.32 -0.04 3.06 3.01 1f8yA1 PHE 8 HD2 -0.24 -0.02 -0.04 -0.04 7.28 6.93 1f8yA1 PHE 8 HE2 -1.04 -0.03 -0.12 -0.04 7.38 6.15 1f8yA1 PHE 8 HZ -0.40 0.05 0.01 -0.04 7.32 6.94 1f8yA1 GLY 9 H -0.01 0.70 0.30 -0.55 8.43 8.88 1f8yA1 GLY 9 HA2 0.17 -0.03 0.51 -0.51 4.01 4.15 1f8yA1 GLY 9 HA3 0.16 0.06 0.42 -0.51 4.01 4.14 1f8yA1 ALA 10 H 0.06 0.30 0.25 -0.55 8.40 8.46 1f8yA1 ALA 10 HA -0.07 0.07 0.73 -0.75 4.34 4.32 1f8yA1 ALA 10 HB3 -0.39 0.03 -0.08 -0.04 1.41 0.93 1f8yA1 GLY 11 H -0.01 0.14 0.17 -0.55 8.43 8.19 1f8yA1 GLY 11 HA2 -0.51 0.12 0.60 -0.51 4.01 3.71 1f8yA1 GLY 11 HA3 -0.24 -0.05 0.36 -0.51 4.01 3.57 1f8yA1 TRP 12 H -2.17 0.13 0.10 -0.55 7.97 5.48 1f8yA1 TRP 12 HA -0.21 0.12 0.58 -0.75 4.62 4.36 1f8yA1 TRP 12 HB2 -0.27 0.03 0.15 -0.04 3.23 3.10 1f8yA1 TRP 12 HB3 -0.22 0.14 -0.18 -0.04 3.23 2.92 1f8yA1 TRP 12 HD1 -0.08 0.02 0.04 -0.04 7.22 7.16 1f8yA1 TRP 12 HE1 0.18 -0.05 -0.02 -0.04 10.20 10.27 1f8yA1 TRP 12 HE3 0.01 0.23 -0.07 -0.04 7.59 7.72 1f8yA1 TRP 12 HZ2 0.26 -0.03 -0.03 -0.04 7.44 7.60 1f8yA1 TRP 12 HZ3 0.11 0.08 0.05 -0.04 7.13 7.33 1f8yA1 TRP 12 HH2 0.19 0.03 -0.07 -0.04 7.19 7.30 1f8yA1 PHE 13 H -0.36 0.05 0.03 -0.55 8.34 7.50 1f8yA1 PHE 13 HA -0.02 0.30 0.89 -0.75 4.62 5.04 1f8yA1 PHE 13 HB2 -0.11 0.00 0.02 -0.04 3.15 3.02 1f8yA1 PHE 13 HB3 -0.10 0.09 0.14 -0.04 3.06 3.15 1f8yA1 PHE 13 HD2 -0.25 0.09 -0.04 -0.04 7.28 7.05 1f8yA1 PHE 13 HE2 -0.59 0.02 -0.00 -0.04 7.38 6.77 1f8yA1 PHE 13 HZ -0.98 0.08 -0.00 -0.04 7.32 6.38 1f8yA1 THR 14 H 0.05 0.11 0.04 -0.55 8.28 7.92 1f8yA1 THR 14 HA 0.06 0.30 0.66 -0.75 4.39 4.66 1f8yA1 THR 14 HB 0.04 0.01 0.17 -0.04 4.32 4.50 1f8yA1 THR 14 HG23 0.06 0.04 -0.15 -0.04 1.22 1.13 1f8yA1 ASP 15 H 0.04 0.25 0.14 -0.55 8.40 8.28 1f8yA1 ASP 15 HA 0.04 0.16 0.46 -0.75 4.63 4.53 1f8yA1 ASP 15 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 1f8yA1 ASP 15 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 1f8yA1 ARG 16 H 0.04 0.11 -0.08 -0.55 8.46 7.98 1f8yA1 ARG 16 HA 0.05 0.14 0.41 -0.75 4.34 4.18 1f8yA1 ARG 16 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 1f8yA1 ARG 16 HB3 0.04 0.04 0.02 -0.04 1.80 1.86 1f8yA1 ARG 16 HG2 0.04 0.06 0.02 -0.04 1.67 1.74 1f8yA1 ARG 16 HG3 0.03 -0.06 0.05 -0.04 1.67 1.65 1f8yA1 ARG 16 HD2 0.03 0.07 -0.01 -0.04 3.22 3.27 1f8yA1 ARG 16 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1f8yA1 GLN 17 H 0.04 0.02 -0.34 -0.55 8.47 7.64 1f8yA1 GLN 17 HA 0.06 0.08 0.28 -0.75 4.36 4.03 1f8yA1 GLN 17 HB2 0.03 -0.13 0.04 -0.04 2.15 2.05 1f8yA1 GLN 17 HB3 0.03 0.27 -0.22 -0.04 2.02 2.06 1f8yA1 GLN 17 HG2 0.01 0.08 0.00 -0.04 2.40 2.44 1f8yA1 GLN 17 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.32 1f8yA1 GLN 17 HE21 0.09 -0.00 -0.04 -0.04 6.97 6.98 1f8yA1 GLN 17 HE22 0.00 0.25 0.06 -0.04 7.69 7.97 1f8yA1 ASN 18 H 0.06 0.42 -0.17 -0.55 8.53 8.29 1f8yA1 ASN 18 HA 0.08 0.08 0.40 -0.75 4.76 4.56 1f8yA1 ASN 18 HB2 0.03 0.03 0.11 -0.04 2.88 3.02 1f8yA1 ASN 18 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 1f8yA1 ASN 18 HD21 0.07 0.08 -0.21 -0.04 7.03 6.93 1f8yA1 ASN 18 HD22 0.04 -0.07 -0.22 -0.04 7.74 7.44 1f8yA1 LYS 19 H 0.07 0.41 -0.33 -0.55 8.42 8.01 1f8yA1 LYS 19 HA 0.07 0.07 0.51 -0.75 4.32 4.22 1f8yA1 LYS 19 HB2 0.05 0.04 0.11 -0.04 1.87 2.03 1f8yA1 LYS 19 HB3 0.06 0.08 0.23 -0.04 1.79 2.12 1f8yA1 LYS 19 HG2 0.06 -0.04 -0.18 -0.04 1.46 1.26 1f8yA1 LYS 19 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1f8yA1 LYS 19 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1f8yA1 LYS 19 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 1f8yA1 LYS 19 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 1f8yA1 LYS 19 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1f8yA1 ALA 20 H 0.10 0.58 0.01 -0.55 8.40 8.54 1f8yA1 ALA 20 HA 0.10 -0.04 0.38 -0.75 4.34 4.02 1f8yA1 ALA 20 HB3 0.09 0.02 0.09 -0.04 1.41 1.56 1f8yA1 TYR 21 H 0.25 0.47 -0.33 -0.55 8.29 8.14 1f8yA1 TYR 21 HA 0.26 -0.00 0.32 -0.75 4.56 4.38 1f8yA1 TYR 21 HB2 0.14 0.14 0.09 -0.04 3.06 3.38 1f8yA1 TYR 21 HB3 0.10 0.13 0.14 -0.04 2.98 3.32 1f8yA1 TYR 21 HD2 0.15 0.07 -0.36 -0.04 7.15 6.98 1f8yA1 TYR 21 HE2 0.00 0.00 -0.06 -0.04 6.85 6.75 1f8yA1 LYS 22 H 0.24 0.43 -0.18 -0.55 8.42 8.36 1f8yA1 LYS 22 HA 0.19 0.05 0.46 -0.75 4.32 4.27 1f8yA1 LYS 22 HB2 0.09 0.09 0.19 -0.04 1.87 2.20 1f8yA1 LYS 22 HB3 0.07 -0.03 0.03 -0.04 1.79 1.81 1f8yA1 LYS 22 HG2 0.07 -0.03 0.04 -0.04 1.46 1.49 1f8yA1 LYS 22 HG3 0.08 0.23 0.14 -0.04 1.46 1.87 1f8yA1 LYS 22 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1f8yA1 LYS 22 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1f8yA1 LYS 22 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.92 1f8yA1 LYS 22 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 1f8yA1 GLU 23 H 0.11 0.50 -0.08 -0.55 8.60 8.59 1f8yA1 GLU 23 HA 0.06 0.04 0.39 -0.75 4.29 4.03 1f8yA1 GLU 23 HB2 0.09 0.06 0.13 -0.04 2.09 2.33 1f8yA1 GLU 23 HB3 0.07 -0.06 0.01 -0.04 1.99 1.97 1f8yA1 GLU 23 HG2 0.06 -0.00 0.02 -0.04 2.34 2.38 1f8yA1 GLU 23 HG3 0.08 0.30 0.06 -0.04 2.34 2.74 1f8yA1 ALA 24 H 0.13 0.64 -0.14 -0.55 8.40 8.49 1f8yA1 ALA 24 HA 0.10 -0.01 0.37 -0.75 4.34 4.05 1f8yA1 ALA 24 HB3 0.22 0.02 0.05 -0.04 1.41 1.65 1f8yA1 MET 25 H 0.05 0.45 -0.25 -0.55 8.47 8.17 1f8yA1 MET 25 HA -0.23 0.02 0.31 -0.75 4.52 3.86 1f8yA1 MET 25 HB2 -0.23 0.11 0.13 -0.04 2.15 2.12 1f8yA1 MET 25 HB3 -0.04 0.08 0.09 -0.04 2.03 2.12 1f8yA1 MET 25 HG2 -0.14 -0.03 -0.03 -0.04 2.63 2.40 1f8yA1 MET 25 HG3 -0.15 -0.00 -0.05 -0.04 2.56 2.31 1f8yA1 MET 25 HE3 -0.60 -0.01 -0.04 -0.04 2.10 1.42 1f8yA1 GLU 26 H 0.02 0.42 -0.28 -0.55 8.60 8.21 1f8yA1 GLU 26 HA -0.01 0.05 0.48 -0.75 4.29 4.06 1f8yA1 GLU 26 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 1f8yA1 GLU 26 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 1f8yA1 GLU 26 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1f8yA1 GLU 26 HG3 0.02 0.12 0.04 -0.04 2.34 2.47 1f8yA1 ALA 27 H 0.04 0.52 -0.06 -0.55 8.40 8.36 1f8yA1 ALA 27 HA 0.05 0.02 0.39 -0.75 4.34 4.04 1f8yA1 ALA 27 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 1f8yA1 LEU 28 H 0.03 0.56 -0.21 -0.55 8.37 8.21 1f8yA1 LEU 28 HA 0.06 0.06 0.32 -0.75 4.35 4.03 1f8yA1 LEU 28 HB2 -0.05 0.09 0.07 -0.04 1.64 1.70 1f8yA1 LEU 28 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.47 1f8yA1 LEU 28 HG 0.09 0.05 -0.03 -0.04 1.64 1.71 1f8yA1 LEU 28 HD13 0.09 -0.03 -0.15 -0.04 0.93 0.79 1f8yA1 LEU 28 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1f8yA1 LYS 29 H -0.01 0.33 -0.36 -0.55 8.42 7.82 1f8yA1 LYS 29 HA -0.02 0.02 0.47 -0.75 4.32 4.03 1f8yA1 LYS 29 HB2 -0.01 0.11 0.13 -0.04 1.87 2.05 1f8yA1 LYS 29 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.75 1f8yA1 LYS 29 HG2 -0.06 -0.09 0.02 -0.04 1.46 1.30 1f8yA1 LYS 29 HG3 -0.06 0.45 0.14 -0.04 1.46 1.95 1f8yA1 LYS 29 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1f8yA1 LYS 29 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 1f8yA1 LYS 29 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1f8yA1 LYS 29 HE3 -0.07 -0.03 -0.13 -0.04 2.99 2.73 1f8yA1 GLU 30 H 0.02 0.31 -0.44 -0.55 8.60 7.95 1f8yA1 GLU 30 HA 0.02 0.08 0.67 -0.75 4.29 4.31 1f8yA1 GLU 30 HB2 0.04 0.10 0.16 -0.04 2.09 2.34 1f8yA1 GLU 30 HB3 0.03 -0.07 0.13 -0.04 1.99 2.04 1f8yA1 GLU 30 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 1f8yA1 GLU 30 HG3 0.02 0.15 -0.01 -0.04 2.34 2.45 1f8yA1 ASN 31 H 0.05 0.20 -0.25 -0.55 8.53 7.98 1f8yA1 ASN 31 HA 0.08 0.28 0.65 -0.75 4.76 5.03 1f8yA1 ASN 31 HB2 0.14 0.05 0.10 -0.04 2.88 3.12 1f8yA1 ASN 31 HB3 0.10 -0.05 0.17 -0.04 2.79 2.98 1f8yA1 ASN 31 HD21 0.35 0.39 -0.11 -0.04 7.03 7.62 1f8yA1 ASN 31 HD22 0.29 0.23 -0.02 -0.04 7.74 8.20 1f8yA1 PRO 32 HA 0.03 0.12 0.45 -0.51 4.44 4.53 1f8yA1 PRO 32 HB2 0.02 -0.00 0.07 -0.04 2.28 2.33 1f8yA1 PRO 32 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1f8yA1 PRO 32 HG2 0.04 -0.02 0.09 -0.04 2.03 2.09 1f8yA1 PRO 32 HG3 0.03 -0.00 0.12 -0.04 2.03 2.13 1f8yA1 PRO 32 HD2 0.07 0.14 0.32 -0.04 3.68 4.16 1f8yA1 PRO 32 HD3 0.04 0.32 0.38 -0.04 3.65 4.35 1f8yA1 THR 33 H 0.11 0.11 -0.27 -0.55 8.28 7.68 1f8yA1 THR 33 HA 0.06 0.33 0.80 -0.75 4.39 4.82 1f8yA1 THR 33 HB 0.13 -0.05 0.15 -0.04 4.32 4.51 1f8yA1 THR 33 HG23 0.05 0.01 -0.00 -0.04 1.22 1.24 1f8yA1 ILE 34 H 0.05 0.47 -0.30 -0.55 8.25 7.92 1f8yA1 ILE 34 HA -0.04 0.20 0.99 -0.75 4.18 4.57 1f8yA1 ILE 34 HB -0.01 0.23 0.12 -0.04 1.89 2.19 1f8yA1 ILE 34 HG12 0.05 -0.08 -0.21 -0.04 1.49 1.21 1f8yA1 ILE 34 HG13 -0.18 -0.03 -0.07 -0.04 1.21 0.90 1f8yA1 ILE 34 HG23 -0.10 -0.05 -0.24 -0.04 0.93 0.49 1f8yA1 ILE 34 HD13 -0.77 0.00 -0.16 -0.04 0.88 -0.09 1f8yA1 ASP 35 H -0.04 0.77 0.15 -0.55 8.40 8.74 1f8yA1 ASP 35 HA -0.02 0.13 0.76 -0.75 4.63 4.75 1f8yA1 ASP 35 HB2 -0.01 0.06 -0.10 -0.04 2.71 2.61 1f8yA1 ASP 35 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 1f8yA1 LEU 36 H -0.03 0.33 -0.07 -0.55 8.37 8.05 1f8yA1 LEU 36 HA -0.06 0.07 0.46 -0.75 4.35 4.06 1f8yA1 LEU 36 HB2 -0.06 0.14 -0.04 -0.04 1.64 1.64 1f8yA1 LEU 36 HB3 -0.06 0.01 0.01 -0.04 1.64 1.56 1f8yA1 LEU 36 HG -0.11 -0.01 -0.11 -0.04 1.64 1.38 1f8yA1 LEU 36 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.70 1f8yA1 LEU 36 HD23 -0.11 0.00 -0.13 -0.04 0.89 0.62 1f8yA1 GLU 37 H -0.03 0.09 -0.10 -0.55 8.60 8.01 1f8yA1 GLU 37 HA -0.04 0.08 0.37 -0.75 4.29 3.94 1f8yA1 GLU 37 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.11 1f8yA1 GLU 37 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1f8yA1 GLU 37 HG2 -0.02 0.06 -0.17 -0.04 2.34 2.17 1f8yA1 GLU 37 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 1f8yA1 ASN 38 H -0.02 0.07 -0.33 -0.55 8.53 7.70 1f8yA1 ASN 38 HA -0.00 0.21 0.77 -0.75 4.76 4.98 1f8yA1 ASN 38 HB2 0.00 0.00 0.03 -0.04 2.88 2.87 1f8yA1 ASN 38 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 1f8yA1 ASN 38 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 1f8yA1 ASN 38 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 1f8yA1 SER 39 H -0.02 0.27 -0.55 -0.55 8.46 7.61 1f8yA1 SER 39 HA 0.04 0.09 0.73 -0.75 4.49 4.60 1f8yA1 SER 39 HB2 -0.04 0.11 0.09 -0.04 3.95 4.07 1f8yA1 SER 39 HB3 0.01 0.15 0.20 -0.04 3.93 4.25 1f8yA1 TYR 40 H 0.14 0.54 0.33 -0.55 8.29 8.76 1f8yA1 TYR 40 HA -0.03 0.18 0.89 -0.75 4.56 4.84 1f8yA1 TYR 40 HB2 0.04 0.11 -0.02 -0.04 3.06 3.15 1f8yA1 TYR 40 HB3 0.06 0.01 0.20 -0.04 2.98 3.21 1f8yA1 TYR 40 HD2 -0.15 -0.03 -0.22 -0.04 7.15 6.70 1f8yA1 TYR 40 HE2 0.04 -0.07 -0.13 -0.04 6.85 6.65 1f8yA1 VAL 41 H -0.39 0.31 0.05 -0.55 8.24 7.66 1f8yA1 VAL 41 HA -0.10 0.17 0.87 -0.75 4.13 4.31 1f8yA1 VAL 41 HB -0.21 -0.01 0.10 -0.04 2.12 1.96 1f8yA1 VAL 41 HG13 -0.14 -0.04 -0.04 -0.04 0.97 0.71 1f8yA1 VAL 41 HG23 -0.20 0.05 -0.17 -0.04 0.95 0.59 1f8yA1 PRO 42 HA 0.00 0.12 0.33 -0.51 4.44 4.38 1f8yA1 PRO 42 HB2 0.24 -0.04 0.11 -0.04 2.28 2.55 1f8yA1 PRO 42 HB3 0.35 0.01 0.02 -0.04 2.02 2.36 1f8yA1 PRO 42 HG2 0.07 0.07 0.06 -0.04 2.03 2.20 1f8yA1 PRO 42 HG3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1f8yA1 PRO 42 HD2 0.07 0.13 0.28 -0.04 3.68 4.12 1f8yA1 PRO 42 HD3 -0.18 0.24 0.23 -0.04 3.65 3.90 1f8yA1 LEU 43 H -0.16 0.18 -0.11 -0.55 8.37 7.73 1f8yA1 LEU 43 HA -0.41 0.00 0.28 -0.75 4.35 3.48 1f8yA1 LEU 43 HB2 -0.43 0.00 0.08 -0.04 1.64 1.25 1f8yA1 LEU 43 HB3 -0.26 0.08 -0.06 -0.04 1.64 1.36 1f8yA1 LEU 43 HG -0.46 0.04 0.01 -0.04 1.64 1.19 1f8yA1 LEU 43 HD13 -1.55 -0.01 0.02 -0.04 0.93 -0.65 1f8yA1 LEU 43 HD23 -0.74 0.01 -0.02 -0.04 0.89 0.10 1f8yA1 ASP 44 H -0.20 0.29 -0.52 -0.55 8.40 7.41 1f8yA1 ASP 44 HA -0.13 0.14 0.75 -0.75 4.63 4.64 1f8yA1 ASP 44 HB2 -0.20 0.10 0.04 -0.04 2.71 2.62 1f8yA1 ASP 44 HB3 -0.13 0.01 0.18 -0.04 2.70 2.72 1f8yA1 ASN 45 H -0.14 0.61 -0.24 -0.55 8.53 8.22 1f8yA1 ASN 45 HA -0.09 0.19 0.83 -0.75 4.76 4.93 1f8yA1 ASN 45 HB2 -0.44 -0.01 -0.01 -0.04 2.88 2.37 1f8yA1 ASN 45 HB3 -0.05 -0.08 0.10 -0.04 2.79 2.72 1f8yA1 ASN 45 HD21 -0.47 -0.02 -0.08 -0.04 7.03 6.43 1f8yA1 ASN 45 HD22 -0.78 0.54 -0.15 -0.04 7.74 7.32 1f8yA1 GLN 46 H 0.00 0.13 -0.11 -0.55 8.47 7.95 1f8yA1 GLN 46 HA 0.02 0.00 0.43 -0.75 4.36 4.07 1f8yA1 GLN 46 HB2 0.19 -0.01 -0.26 -0.04 2.15 2.04 1f8yA1 GLN 46 HB3 0.44 0.04 0.04 -0.04 2.02 2.50 1f8yA1 GLN 46 HG2 0.07 0.11 -0.03 -0.04 2.40 2.50 1f8yA1 GLN 46 HG3 0.28 -0.11 -0.07 -0.04 2.39 2.46 1f8yA1 GLN 46 HE21 0.33 -0.05 -0.14 -0.04 6.97 7.06 1f8yA1 GLN 46 HE22 0.12 0.37 -0.22 -0.04 7.69 7.92 1f8yA1 TYR 47 H -0.26 0.05 0.17 -0.55 8.29 7.71 1f8yA1 TYR 47 HA -0.08 0.09 0.34 -0.75 4.56 4.16 1f8yA1 TYR 47 HB2 -0.35 -0.01 0.13 -0.04 3.06 2.78 1f8yA1 TYR 47 HB3 -0.56 -0.02 0.16 -0.04 2.98 2.52 1f8yA1 TYR 47 HD2 0.09 -0.00 -0.04 -0.04 7.15 7.16 1f8yA1 TYR 47 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 1f8yA1 LYS 48 H -0.42 0.17 0.15 -0.55 8.42 7.76 1f8yA1 LYS 48 HA -0.30 0.05 0.32 -0.75 4.32 3.64 1f8yA1 LYS 48 HB2 -0.18 0.11 -0.28 -0.04 1.87 1.47 1f8yA1 LYS 48 HB3 -0.18 0.02 0.16 -0.04 1.79 1.75 1f8yA1 LYS 48 HG2 -0.33 0.04 0.04 -0.04 1.46 1.18 1f8yA1 LYS 48 HG3 -1.30 -0.05 -0.04 -0.04 1.46 0.02 1f8yA1 LYS 48 HD2 0.09 -0.05 -0.09 -0.04 1.69 1.60 1f8yA1 LYS 48 HD3 0.01 0.02 -0.03 -0.04 1.68 1.65 1f8yA1 LYS 48 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 1f8yA1 LYS 48 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1f8yA1 GLY 49 H -0.04 0.45 -0.60 -0.55 8.43 7.70 1f8yA1 GLY 49 HA2 -0.02 0.07 0.14 -0.51 4.01 3.68 1f8yA1 GLY 49 HA3 -0.05 0.03 0.35 -0.51 4.01 3.83 1f8yA1 ILE 50 H 0.05 0.41 -0.45 -0.55 8.25 7.72 1f8yA1 ILE 50 HA -0.02 0.22 1.06 -0.75 4.18 4.68 1f8yA1 ILE 50 HB -0.39 -0.03 -0.04 -0.04 1.89 1.39 1f8yA1 ILE 50 HG12 -1.10 -0.02 -0.07 -0.04 1.49 0.25 1f8yA1 ILE 50 HG13 -0.10 0.15 0.02 -0.04 1.21 1.25 1f8yA1 ILE 50 HG23 -0.31 0.06 -0.17 -0.04 0.93 0.46 1f8yA1 ILE 50 HD13 -0.93 -0.05 -0.41 -0.04 0.88 -0.54 1f8yA1 ARG 51 H 0.12 0.21 0.13 -0.55 8.46 8.37 1f8yA1 ARG 51 HA 0.29 0.13 0.73 -0.75 4.34 4.74 1f8yA1 ARG 51 HB2 0.10 0.00 0.15 -0.04 1.90 2.11 1f8yA1 ARG 51 HB3 0.19 -0.12 0.04 -0.04 1.80 1.87 1f8yA1 ARG 51 HG2 0.05 0.00 0.02 -0.04 1.67 1.70 1f8yA1 ARG 51 HG3 0.04 0.11 -0.06 -0.04 1.67 1.72 1f8yA1 ARG 51 HD2 -0.19 0.08 0.02 -0.04 3.22 3.09 1f8yA1 ARG 51 HD3 -0.04 0.04 0.03 -0.04 3.22 3.21 1f8yA1 VAL 52 H 0.06 0.22 0.08 -0.55 8.24 8.05 1f8yA1 VAL 52 HA -0.21 0.19 0.18 -0.75 4.13 3.54 1f8yA1 VAL 52 HB -0.21 0.02 -0.10 -0.04 2.12 1.79 1f8yA1 VAL 52 HG13 -1.34 0.02 -0.12 -0.04 0.97 -0.51 1f8yA1 VAL 52 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 1f8yA1 ASP 53 H 0.14 0.06 -0.34 -0.55 8.40 7.71 1f8yA1 ASP 53 HA 0.04 0.17 0.56 -0.75 4.63 4.65 1f8yA1 ASP 53 HB2 0.12 0.06 0.10 -0.04 2.71 2.94 1f8yA1 ASP 53 HB3 0.19 -0.04 0.03 -0.04 2.70 2.84 1f8yA1 GLU 54 H 0.04 0.26 -0.40 -0.55 8.60 7.95 1f8yA1 GLU 54 HA -0.10 0.16 0.68 -0.75 4.29 4.27 1f8yA1 GLU 54 HB2 0.05 0.09 0.08 -0.04 2.09 2.27 1f8yA1 GLU 54 HB3 -0.27 0.02 0.04 -0.04 1.99 1.74 1f8yA1 GLU 54 HG2 0.02 -0.12 -0.14 -0.04 2.34 2.05 1f8yA1 GLU 54 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1f8yA1 HIS 55 H 0.04 0.14 -0.23 -0.55 8.41 7.81 1f8yA1 HIS 55 HA 0.04 0.19 0.71 -0.75 4.63 4.82 1f8yA1 HIS 55 HB2 -0.02 -0.02 0.07 -0.04 3.26 3.26 1f8yA1 HIS 55 HB3 0.20 -0.05 0.09 -0.04 3.20 3.39 1f8yA1 HIS 55 HD2 -0.05 -0.04 -0.07 -0.04 6.97 6.76 1f8yA1 HIS 55 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1f8yA1 PRO 56 HA -0.00 0.15 0.39 -0.51 4.44 4.47 1f8yA1 PRO 56 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1f8yA1 PRO 56 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1f8yA1 PRO 56 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.02 1f8yA1 PRO 56 HG3 -0.00 0.10 -0.01 -0.04 2.03 2.08 1f8yA1 PRO 56 HD2 0.00 0.10 0.00 -0.04 3.68 3.74 1f8yA1 PRO 56 HD3 -0.04 0.17 -0.63 -0.04 3.65 3.11 1f8yA1 GLU 57 H 0.08 0.11 -0.61 -0.55 8.60 7.63 1f8yA1 GLU 57 HA -0.02 0.08 0.36 -0.75 4.29 3.95 1f8yA1 GLU 57 HB2 -0.13 0.02 0.07 -0.04 2.09 2.01 1f8yA1 GLU 57 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1f8yA1 GLU 57 HG2 -0.18 0.04 -0.15 -0.04 2.34 2.01 1f8yA1 GLU 57 HG3 -0.21 0.01 -0.07 -0.04 2.34 2.02 1f8yA1 TYR 58 H 0.12 0.58 -0.23 -0.55 8.29 8.20 1f8yA1 TYR 58 HA -0.10 0.12 0.47 -0.75 4.56 4.30 1f8yA1 TYR 58 HB2 -0.55 0.10 0.02 -0.04 3.06 2.60 1f8yA1 TYR 58 HB3 -0.89 -0.07 0.06 -0.04 2.98 2.03 1f8yA1 TYR 58 HD2 -0.02 0.03 0.01 -0.04 7.15 7.14 1f8yA1 TYR 58 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1f8yA1 LEU 59 H -0.03 0.57 -0.40 -0.55 8.37 7.96 1f8yA1 LEU 59 HA -0.12 -0.02 0.31 -0.75 4.35 3.77 1f8yA1 LEU 59 HB2 0.07 0.13 0.02 -0.04 1.64 1.82 1f8yA1 LEU 59 HB3 -0.12 -0.05 0.00 -0.04 1.64 1.42 1f8yA1 LEU 59 HG -0.04 0.03 0.11 -0.04 1.64 1.70 1f8yA1 LEU 59 HD13 0.02 0.00 0.03 -0.04 0.93 0.93 1f8yA1 LEU 59 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.75 1f8yA1 HIS 60 H 0.06 0.28 -0.70 -0.55 8.41 7.50 1f8yA1 HIS 60 HA 0.02 0.11 0.68 -0.75 4.63 4.69 1f8yA1 HIS 60 HB2 -0.03 0.06 0.12 -0.04 3.26 3.37 1f8yA1 HIS 60 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.26 1f8yA1 HIS 60 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.92 1f8yA1 HIS 60 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1f8yA1 ASP 61 H 0.11 0.29 -0.25 -0.55 8.40 7.99 1f8yA1 ASP 61 HA 0.10 0.11 0.58 -0.75 4.63 4.66 1f8yA1 ASP 61 HB2 0.00 0.21 -0.06 -0.04 2.71 2.82 1f8yA1 ASP 61 HB3 0.28 0.09 0.19 -0.04 2.70 3.21 1f8yA1 LYS 62 H 0.09 0.26 0.08 -0.55 8.42 8.29 1f8yA1 LYS 62 HA 0.09 0.10 0.43 -0.75 4.32 4.18 1f8yA1 LYS 62 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 1f8yA1 LYS 62 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 1f8yA1 LYS 62 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 1f8yA1 LYS 62 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 1f8yA1 LYS 62 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1f8yA1 LYS 62 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1f8yA1 LYS 62 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1f8yA1 LYS 62 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1f8yA1 VAL 63 H 0.10 0.12 -0.14 -0.55 8.24 7.77 1f8yA1 VAL 63 HA -0.03 0.10 0.43 -0.75 4.13 3.89 1f8yA1 VAL 63 HB 0.15 -0.00 0.05 -0.04 2.12 2.27 1f8yA1 VAL 63 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 1f8yA1 VAL 63 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1f8yA1 TRP 64 H 0.36 0.14 -0.25 -0.55 7.97 7.68 1f8yA1 TRP 64 HA 0.11 0.04 0.41 -0.75 4.62 4.43 1f8yA1 TRP 64 HB2 0.43 -0.01 0.09 -0.04 3.23 3.69 1f8yA1 TRP 64 HB3 0.23 0.19 0.17 -0.04 3.23 3.77 1f8yA1 TRP 64 HD1 0.12 0.03 -0.03 -0.04 7.22 7.30 1f8yA1 TRP 64 HE1 -0.02 0.36 0.06 -0.04 10.20 10.56 1f8yA1 TRP 64 HE3 0.12 0.07 -0.18 -0.04 7.59 7.56 1f8yA1 TRP 64 HZ2 0.14 0.04 0.09 -0.04 7.44 7.67 1f8yA1 TRP 64 HZ3 0.10 0.01 -0.04 -0.04 7.13 7.16 1f8yA1 TRP 64 HH2 0.18 -0.04 -0.00 -0.04 7.19 7.29 1f8yA1 ALA 65 H 0.37 0.45 -0.07 -0.55 8.40 8.60 1f8yA1 ALA 65 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1f8yA1 ALA 65 HB3 0.19 0.02 0.10 -0.04 1.41 1.68 1f8yA1 THR 66 H -0.03 0.66 -0.07 -0.55 8.28 8.30 1f8yA1 THR 66 HA -0.02 0.02 0.44 -0.75 4.39 4.08 1f8yA1 THR 66 HB -0.09 0.04 0.17 -0.04 4.32 4.40 1f8yA1 THR 66 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1f8yA1 ALA 67 H -0.31 0.54 -0.05 -0.55 8.40 8.04 1f8yA1 ALA 67 HA -0.18 0.05 0.44 -0.75 4.34 3.90 1f8yA1 ALA 67 HB3 -0.66 0.01 0.13 -0.04 1.41 0.86 1f8yA1 THR 68 H -0.45 0.54 -0.06 -0.55 8.28 7.76 1f8yA1 THR 68 HA -0.16 0.11 0.51 -0.75 4.39 4.10 1f8yA1 THR 68 HB -0.76 0.10 0.17 -0.04 4.32 3.79 1f8yA1 THR 68 HG23 -0.17 0.00 -0.01 -0.04 1.22 0.99 1f8yA1 TYR 69 H -0.05 0.53 -0.14 -0.55 8.29 8.09 1f8yA1 TYR 69 HA -0.07 -0.02 0.42 -0.75 4.56 4.13 1f8yA1 TYR 69 HB2 -0.08 -0.00 0.16 -0.04 3.06 3.10 1f8yA1 TYR 69 HB3 -0.10 0.13 0.25 -0.04 2.98 3.21 1f8yA1 TYR 69 HD2 -0.07 0.00 -0.00 -0.04 7.15 7.04 1f8yA1 TYR 69 HE2 -0.09 -0.01 -0.03 -0.04 6.85 6.68 1f8yA1 ASN 70 H -0.01 0.64 -0.04 -0.55 8.53 8.58 1f8yA1 ASN 70 HA -0.25 -0.01 0.32 -0.75 4.76 4.07 1f8yA1 ASN 70 HB2 -0.06 0.09 0.16 -0.04 2.88 3.02 1f8yA1 ASN 70 HB3 -0.06 -0.03 -0.00 -0.04 2.79 2.66 1f8yA1 ASN 70 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.90 1f8yA1 ASN 70 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.57 1f8yA1 ASN 71 H -0.07 0.57 -0.18 -0.55 8.53 8.31 1f8yA1 ASN 71 HA -0.01 0.02 0.47 -0.75 4.76 4.48 1f8yA1 ASN 71 HB2 0.03 0.13 0.18 -0.04 2.88 3.18 1f8yA1 ASN 71 HB3 0.11 0.06 0.11 -0.04 2.79 3.04 1f8yA1 ASN 71 HD21 0.17 -0.05 0.00 -0.04 7.03 7.11 1f8yA1 ASN 71 HD22 0.15 0.39 0.07 -0.04 7.74 8.32 1f8yA1 ASP 72 H -0.06 0.55 -0.16 -0.55 8.40 8.19 1f8yA1 ASP 72 HA -0.02 0.01 0.36 -0.75 4.63 4.22 1f8yA1 ASP 72 HB2 -0.12 0.18 0.22 -0.04 2.71 2.95 1f8yA1 ASP 72 HB3 0.04 -0.08 -0.01 -0.04 2.70 2.60 1f8yA1 LEU 73 H -0.40 0.54 -0.06 -0.55 8.37 7.91 1f8yA1 LEU 73 HA -0.51 -0.01 0.36 -0.75 4.35 3.43 1f8yA1 LEU 73 HB2 -0.37 0.13 0.13 -0.04 1.64 1.48 1f8yA1 LEU 73 HB3 -0.49 -0.01 0.01 -0.04 1.64 1.11 1f8yA1 LEU 73 HG -1.03 0.12 -0.03 -0.04 1.64 0.65 1f8yA1 LEU 73 HD13 -0.55 -0.01 -0.03 -0.04 0.93 0.30 1f8yA1 LEU 73 HD23 -1.12 -0.03 -0.03 -0.04 0.89 -0.34 1f8yA1 ASN 74 H -0.19 0.54 -0.25 -0.55 8.53 8.08 1f8yA1 ASN 74 HA -0.07 -0.01 0.39 -0.75 4.76 4.32 1f8yA1 ASN 74 HB2 -0.07 -0.00 0.12 -0.04 2.88 2.89 1f8yA1 ASN 74 HB3 -0.09 0.14 0.16 -0.04 2.79 2.96 1f8yA1 ASN 74 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.92 1f8yA1 ASN 74 HD22 0.00 0.05 -0.15 -0.04 7.74 7.61 1f8yA1 GLY 75 H -0.41 0.41 -0.34 -0.55 8.43 7.55 1f8yA1 GLY 75 HA2 -0.30 0.02 0.33 -0.51 4.01 3.54 1f8yA1 GLY 75 HA3 -1.03 -0.04 0.27 -0.51 4.01 2.70 1f8yA1 ILE 76 H -0.22 0.36 -0.24 -0.55 8.25 7.60 1f8yA1 ILE 76 HA -0.10 0.03 0.53 -0.75 4.18 3.89 1f8yA1 ILE 76 HB 0.02 0.08 0.14 -0.04 1.89 2.08 1f8yA1 ILE 76 HG12 -1.14 -0.06 -0.03 -0.04 1.49 0.22 1f8yA1 ILE 76 HG13 -0.97 0.13 -0.02 -0.04 1.21 0.31 1f8yA1 ILE 76 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 1f8yA1 ILE 76 HD13 -0.32 -0.03 -0.05 -0.04 0.88 0.44 1f8yA1 LYS 77 H 0.01 0.53 0.04 -0.55 8.42 8.45 1f8yA1 LYS 77 HA -0.03 0.12 0.32 -0.75 4.32 3.98 1f8yA1 LYS 77 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1f8yA1 LYS 77 HB3 0.08 -0.05 0.09 -0.04 1.79 1.87 1f8yA1 LYS 77 HG2 -0.00 0.07 0.14 -0.04 1.46 1.62 1f8yA1 LYS 77 HG3 -0.00 0.05 -0.14 -0.04 1.46 1.32 1f8yA1 LYS 77 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1f8yA1 LYS 77 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.57 1f8yA1 LYS 77 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1f8yA1 LYS 77 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1f8yA1 THR 78 H -0.01 0.40 -0.31 -0.55 8.28 7.80 1f8yA1 THR 78 HA 0.00 0.15 0.76 -0.75 4.39 4.55 1f8yA1 THR 78 HB 0.02 -0.08 0.14 -0.04 4.32 4.35 1f8yA1 THR 78 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.17 1f8yA1 ASN 79 H 0.02 0.38 -0.46 -0.55 8.53 7.92 1f8yA1 ASN 79 HA 0.04 0.12 0.97 -0.75 4.76 5.13 1f8yA1 ASN 79 HB2 0.10 0.18 -0.05 -0.04 2.88 3.07 1f8yA1 ASN 79 HB3 0.07 -0.16 -0.32 -0.04 2.79 2.35 1f8yA1 ASN 79 HD21 0.17 -0.11 -0.05 -0.04 7.03 7.00 1f8yA1 ASN 79 HD22 0.15 0.59 0.10 -0.04 7.74 8.55 1f8yA1 ASP 80 H 0.03 0.02 0.16 -0.55 8.40 8.07 1f8yA1 ASP 80 HA 0.04 0.12 0.45 -0.75 4.63 4.49 1f8yA1 ASP 80 HB2 0.03 0.12 0.35 -0.04 2.71 3.17 1f8yA1 ASP 80 HB3 0.05 0.01 0.09 -0.04 2.70 2.81 1f8yA1 ILE 81 H 0.04 0.46 0.30 -0.55 8.25 8.50 1f8yA1 ILE 81 HA 0.14 0.25 1.13 -0.75 4.18 4.95 1f8yA1 ILE 81 HB -0.01 -0.02 0.02 -0.04 1.89 1.84 1f8yA1 ILE 81 HG12 0.57 -0.05 -0.08 -0.04 1.49 1.89 1f8yA1 ILE 81 HG13 0.32 0.07 -0.01 -0.04 1.21 1.55 1f8yA1 ILE 81 HG23 0.22 -0.03 -0.32 -0.04 0.93 0.76 1f8yA1 ILE 81 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.86 1f8yA1 MET 82 H 0.10 0.72 0.28 -0.55 8.47 9.03 1f8yA1 MET 82 HA 0.11 0.08 0.88 -0.75 4.52 4.84 1f8yA1 MET 82 HB2 -0.00 0.07 0.03 -0.04 2.15 2.20 1f8yA1 MET 82 HB3 -0.00 0.09 0.20 -0.04 2.03 2.27 1f8yA1 MET 82 HG2 -0.03 0.00 -0.06 -0.04 2.63 2.50 1f8yA1 MET 82 HG3 0.00 -0.09 -0.26 -0.04 2.56 2.17 1f8yA1 MET 82 HE3 0.11 -0.03 -0.22 -0.04 2.10 1.93 1f8yA1 LEU 83 H 0.12 0.47 0.29 -0.55 8.37 8.71 1f8yA1 LEU 83 HA 0.03 0.27 0.99 -0.75 4.35 4.88 1f8yA1 LEU 83 HB2 0.04 0.00 -0.05 -0.04 1.64 1.59 1f8yA1 LEU 83 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1f8yA1 LEU 83 HG -0.03 -0.04 -0.22 -0.04 1.64 1.31 1f8yA1 LEU 83 HD13 0.10 0.02 -0.13 -0.04 0.93 0.88 1f8yA1 LEU 83 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.77 1f8yA1 GLY 84 H -0.02 0.66 0.29 -0.55 8.43 8.82 1f8yA1 GLY 84 HA2 -0.02 0.33 1.08 -0.51 4.01 4.89 1f8yA1 GLY 84 HA3 0.03 -0.05 0.30 -0.51 4.01 3.78 1f8yA1 VAL 85 H -0.17 0.67 0.26 -0.55 8.24 8.46 1f8yA1 VAL 85 HA 0.00 0.15 0.70 -0.75 4.13 4.23 1f8yA1 VAL 85 HB -0.13 -0.09 0.23 -0.04 2.12 2.09 1f8yA1 VAL 85 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.78 1f8yA1 VAL 85 HG23 -0.28 0.03 -0.06 -0.04 0.95 0.60 1f8yA1 TYR 86 H 0.14 0.70 0.31 -0.55 8.29 8.88 1f8yA1 TYR 86 HA -0.00 0.04 0.86 -0.75 4.56 4.70 1f8yA1 TYR 86 HB2 -0.04 0.11 -0.14 -0.04 3.06 2.96 1f8yA1 TYR 86 HB3 -0.03 -0.01 -0.06 -0.04 2.98 2.84 1f8yA1 TYR 86 HD2 -0.03 0.03 -0.27 -0.04 7.15 6.84 1f8yA1 TYR 86 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 1f8yA1 ILE 87 H -0.22 0.20 0.03 -0.55 8.25 7.71 1f8yA1 ILE 87 HA 0.06 0.22 0.81 -0.75 4.18 4.52 1f8yA1 ILE 87 HB -0.05 0.08 0.08 -0.04 1.89 1.96 1f8yA1 ILE 87 HG12 0.03 -0.11 -0.22 -0.04 1.49 1.14 1f8yA1 ILE 87 HG13 0.05 0.08 -0.09 -0.04 1.21 1.21 1f8yA1 ILE 87 HG23 0.02 -0.07 -0.13 -0.04 0.93 0.71 1f8yA1 ILE 87 HD13 0.03 -0.02 -0.31 -0.04 0.88 0.54 1f8yA1 PRO 88 HA 0.18 0.02 0.34 -0.51 4.44 4.46 1f8yA1 PRO 88 HB2 0.10 -0.03 0.02 -0.04 2.28 2.33 1f8yA1 PRO 88 HB3 0.15 0.29 -0.06 -0.04 2.02 2.36 1f8yA1 PRO 88 HG2 0.13 0.18 0.00 -0.04 2.03 2.30 1f8yA1 PRO 88 HG3 0.19 0.05 -0.07 -0.04 2.03 2.15 1f8yA1 PRO 88 HD2 0.10 0.04 0.16 -0.04 3.68 3.93 1f8yA1 PRO 88 HD3 0.16 0.35 0.10 -0.04 3.65 4.21 1f8yA1 ASP 89 H 0.04 0.08 -0.24 -0.55 8.40 7.72 1f8yA1 ASP 89 HA 0.01 0.19 0.56 -0.75 4.63 4.64 1f8yA1 ASP 89 HB2 0.02 -0.05 -0.04 -0.04 2.71 2.59 1f8yA1 ASP 89 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 1f8yA1 GLU 90 H -0.03 0.41 -0.49 -0.55 8.60 7.94 1f8yA1 GLU 90 HA -0.02 0.19 0.68 -0.75 4.29 4.39 1f8yA1 GLU 90 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 1f8yA1 GLU 90 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1f8yA1 GLU 90 HG2 0.00 0.16 -0.10 -0.04 2.34 2.37 1f8yA1 GLU 90 HG3 0.01 -0.10 -0.56 -0.04 2.34 1.64 1f8yA1 GLU 91 H -0.05 0.19 -0.07 -0.55 8.60 8.13 1f8yA1 GLU 91 HA -0.35 0.01 0.51 -0.75 4.29 3.71 1f8yA1 GLU 91 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 1f8yA1 GLU 91 HB3 -0.10 -0.04 -0.01 -0.04 1.99 1.79 1f8yA1 GLU 91 HG2 -0.35 -0.05 -0.03 -0.04 2.34 1.87 1f8yA1 GLU 91 HG3 -0.05 0.19 0.05 -0.04 2.34 2.49 1f8yA1 ASP 92 H -0.19 0.16 0.17 -0.55 8.40 7.99 1f8yA1 ASP 92 HA -0.03 0.23 0.94 -0.75 4.63 5.02 1f8yA1 ASP 92 HB2 -0.01 0.13 0.09 -0.04 2.71 2.87 1f8yA1 ASP 92 HB3 -0.02 -0.01 0.19 -0.04 2.70 2.81 1f8yA1 VAL 93 H -0.02 0.28 0.18 -0.55 8.24 8.12 1f8yA1 VAL 93 HA 0.01 0.09 0.29 -0.75 4.13 3.77 1f8yA1 VAL 93 HB -0.01 0.07 0.13 -0.04 2.12 2.26 1f8yA1 VAL 93 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 1f8yA1 VAL 93 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1f8yA1 GLY 94 H 0.00 0.06 -0.20 -0.55 8.43 7.75 1f8yA1 GLY 94 HA2 0.04 0.13 0.35 -0.51 4.01 4.03 1f8yA1 GLY 94 HA3 0.05 0.07 0.25 -0.51 4.01 3.87 1f8yA1 LEU 95 H 0.04 0.05 -0.23 -0.55 8.37 7.68 1f8yA1 LEU 95 HA 0.08 0.10 0.30 -0.75 4.35 4.08 1f8yA1 LEU 95 HB2 0.04 -0.07 0.03 -0.04 1.64 1.60 1f8yA1 LEU 95 HB3 0.03 0.05 0.11 -0.04 1.64 1.79 1f8yA1 LEU 95 HG 0.13 0.01 -0.23 -0.04 1.64 1.52 1f8yA1 LEU 95 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.93 1f8yA1 LEU 95 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 1f8yA1 GLY 96 H 0.05 0.39 -0.29 -0.55 8.43 8.04 1f8yA1 GLY 96 HA2 0.08 0.04 0.33 -0.51 4.01 3.94 1f8yA1 GLY 96 HA3 0.06 0.03 0.24 -0.51 4.01 3.83 1f8yA1 MET 97 H 0.05 0.52 -0.07 -0.55 8.47 8.42 1f8yA1 MET 97 HA 0.05 0.02 0.38 -0.75 4.52 4.21 1f8yA1 MET 97 HB2 0.05 -0.01 0.13 -0.04 2.15 2.27 1f8yA1 MET 97 HB3 0.06 0.11 0.16 -0.04 2.03 2.32 1f8yA1 MET 97 HG2 0.07 -0.02 0.04 -0.04 2.63 2.68 1f8yA1 MET 97 HG3 0.08 -0.02 -0.00 -0.04 2.56 2.58 1f8yA1 MET 97 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 1f8yA1 GLU 98 H 0.04 0.41 -0.30 -0.55 8.60 8.21 1f8yA1 GLU 98 HA 0.02 0.01 0.32 -0.75 4.29 3.89 1f8yA1 GLU 98 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 1f8yA1 GLU 98 HB3 -0.08 0.02 -0.03 -0.04 1.99 1.85 1f8yA1 GLU 98 HG2 -0.13 0.01 -0.04 -0.04 2.34 2.14 1f8yA1 GLU 98 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 1f8yA1 LEU 99 H 0.04 0.41 -0.28 -0.55 8.37 7.99 1f8yA1 LEU 99 HA -0.01 0.06 0.42 -0.75 4.35 4.06 1f8yA1 LEU 99 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 1f8yA1 LEU 99 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.56 1f8yA1 LEU 99 HG 0.06 0.33 0.00 -0.04 1.64 1.99 1f8yA1 LEU 99 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 1f8yA1 LEU 99 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 1f8yA1 GLY 100 H 0.03 0.43 -0.10 -0.55 8.43 8.25 1f8yA1 GLY 100 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 1f8yA1 GLY 100 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 1f8yA1 TYR 101 H 0.12 0.52 -0.10 -0.55 8.29 8.28 1f8yA1 TYR 101 HA -0.04 0.01 0.38 -0.75 4.56 4.15 1f8yA1 TYR 101 HB2 -0.05 -0.03 0.05 -0.04 3.06 2.99 1f8yA1 TYR 101 HB3 -0.11 0.06 0.09 -0.04 2.98 2.98 1f8yA1 TYR 101 HD2 -0.12 0.00 -0.07 -0.04 7.15 6.92 1f8yA1 TYR 101 HE2 -0.11 0.04 -0.00 -0.04 6.85 6.74 1f8yA1 ALA 102 H -0.01 0.59 -0.20 -0.55 8.40 8.23 1f8yA1 ALA 102 HA -0.18 0.03 0.33 -0.75 4.34 3.77 1f8yA1 ALA 102 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1f8yA1 LEU 103 H -0.07 0.53 -0.19 -0.55 8.37 8.09 1f8yA1 LEU 103 HA -0.07 0.09 0.44 -0.75 4.35 4.05 1f8yA1 LEU 103 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 1f8yA1 LEU 103 HB3 -0.05 0.16 0.20 -0.04 1.64 1.90 1f8yA1 LEU 103 HG -0.05 -0.01 -0.24 -0.04 1.64 1.30 1f8yA1 LEU 103 HD13 -0.05 0.01 0.06 -0.04 0.93 0.92 1f8yA1 LEU 103 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1f8yA1 SER 104 H -0.15 0.42 -0.19 -0.55 8.46 8.00 1f8yA1 SER 104 HA -0.09 0.00 0.44 -0.75 4.49 4.08 1f8yA1 SER 104 HB2 -0.10 -0.09 0.09 -0.04 3.95 3.80 1f8yA1 SER 104 HB3 -0.10 -0.02 0.12 -0.04 3.93 3.90 1f8yA1 GLN 105 H -0.28 0.33 -0.36 -0.55 8.47 7.62 1f8yA1 GLN 105 HA -0.17 0.07 0.74 -0.75 4.36 4.25 1f8yA1 GLN 105 HB2 -0.23 0.06 0.02 -0.04 2.15 1.96 1f8yA1 GLN 105 HB3 -0.16 0.02 0.12 -0.04 2.02 1.96 1f8yA1 GLN 105 HG2 -0.93 0.18 -0.03 -0.04 2.40 1.58 1f8yA1 GLN 105 HG3 -0.45 -0.08 -0.06 -0.04 2.39 1.76 1f8yA1 GLN 105 HE21 -0.16 -0.05 -0.09 -0.04 6.97 6.63 1f8yA1 GLN 105 HE22 -0.62 -0.01 -0.14 -0.04 7.69 6.88 1f8yA1 GLY 106 H -0.10 0.36 -0.43 -0.55 8.43 7.72 1f8yA1 GLY 106 HA2 -0.04 0.02 0.32 -0.51 4.01 3.80 1f8yA1 GLY 106 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.79 1f8yA1 LYS 107 H -0.05 0.38 -0.05 -0.55 8.42 8.14 1f8yA1 LYS 107 HA 0.04 0.20 0.75 -0.75 4.32 4.55 1f8yA1 LYS 107 HB2 -0.02 -0.15 -0.07 -0.04 1.87 1.58 1f8yA1 LYS 107 HB3 0.04 0.04 0.08 -0.04 1.79 1.90 1f8yA1 LYS 107 HG2 -0.07 -0.05 -0.22 -0.04 1.46 1.08 1f8yA1 LYS 107 HG3 -0.05 -0.10 -0.10 -0.04 1.46 1.17 1f8yA1 LYS 107 HD2 0.01 0.21 0.02 -0.04 1.69 1.90 1f8yA1 LYS 107 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1f8yA1 LYS 107 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 1f8yA1 LYS 107 HE3 -0.03 0.08 0.02 -0.04 2.99 3.02 1f8yA1 TYR 108 H 0.19 0.26 0.24 -0.55 8.29 8.43 1f8yA1 TYR 108 HA 0.02 0.08 0.56 -0.75 4.56 4.47 1f8yA1 TYR 108 HB2 0.07 0.09 0.09 -0.04 3.06 3.26 1f8yA1 TYR 108 HB3 0.09 -0.06 0.14 -0.04 2.98 3.12 1f8yA1 TYR 108 HD2 0.10 -0.01 -0.15 -0.04 7.15 7.06 1f8yA1 TYR 108 HE2 -0.01 -0.01 -0.30 -0.04 6.85 6.49 1f8yA1 VAL 109 H -0.37 0.19 0.17 -0.55 8.24 7.68 1f8yA1 VAL 109 HA -0.12 0.25 0.97 -0.75 4.13 4.48 1f8yA1 VAL 109 HB -0.19 0.02 0.22 -0.04 2.12 2.12 1f8yA1 VAL 109 HG13 -0.11 -0.04 -0.20 -0.04 0.97 0.58 1f8yA1 VAL 109 HG23 -0.08 0.06 -0.14 -0.04 0.95 0.75 1f8yA1 LEU 110 H -0.11 0.70 0.26 -0.55 8.37 8.68 1f8yA1 LEU 110 HA -0.30 0.25 1.03 -0.75 4.35 4.58 1f8yA1 LEU 110 HB2 -0.03 0.01 -0.15 -0.04 1.64 1.44 1f8yA1 LEU 110 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 1f8yA1 LEU 110 HG -0.44 0.02 -0.16 -0.04 1.64 1.01 1f8yA1 LEU 110 HD13 -0.23 -0.03 -0.25 -0.04 0.93 0.37 1f8yA1 LEU 110 HD23 -0.19 0.04 -0.19 -0.04 0.89 0.51 1f8yA1 LEU 111 H -0.17 0.57 0.37 -0.55 8.37 8.60 1f8yA1 LEU 111 HA -0.06 0.21 0.98 -0.75 4.35 4.73 1f8yA1 LEU 111 HB2 -0.20 -0.02 0.19 -0.04 1.64 1.57 1f8yA1 LEU 111 HB3 -0.19 -0.05 0.03 -0.04 1.64 1.38 1f8yA1 LEU 111 HG -0.21 0.08 -0.06 -0.04 1.64 1.41 1f8yA1 LEU 111 HD13 -0.58 -0.01 -0.12 -0.04 0.93 0.18 1f8yA1 LEU 111 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 1f8yA1 VAL 112 H 0.02 0.65 0.30 -0.55 8.24 8.66 1f8yA1 VAL 112 HA 0.05 0.28 0.87 -0.75 4.13 4.57 1f8yA1 VAL 112 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 1f8yA1 VAL 112 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.68 1f8yA1 VAL 112 HG23 0.00 0.03 -0.33 -0.04 0.95 0.61 1f8yA1 ILE 113 H 0.17 0.69 0.27 -0.55 8.25 8.83 1f8yA1 ILE 113 HA 0.14 0.36 1.08 -0.75 4.18 5.01 1f8yA1 ILE 113 HB 0.33 -0.04 0.01 -0.04 1.89 2.16 1f8yA1 ILE 113 HG12 0.15 0.09 -0.12 -0.04 1.49 1.56 1f8yA1 ILE 113 HG13 0.04 -0.05 -0.26 -0.04 1.21 0.90 1f8yA1 ILE 113 HG23 0.16 0.07 -0.13 -0.04 0.93 0.99 1f8yA1 ILE 113 HD13 -0.19 -0.00 -0.13 -0.04 0.88 0.52 1f8yA1 PRO 114 HA 0.09 -0.02 0.58 -0.51 4.44 4.58 1f8yA1 PRO 114 HB2 0.09 -0.05 0.10 -0.04 2.28 2.38 1f8yA1 PRO 114 HB3 0.08 0.05 0.12 -0.04 2.02 2.23 1f8yA1 PRO 114 HG2 0.08 0.02 0.08 -0.04 2.03 2.16 1f8yA1 PRO 114 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 1f8yA1 PRO 114 HD2 0.11 0.15 0.31 -0.04 3.68 4.22 1f8yA1 PRO 114 HD3 0.10 0.28 0.24 -0.04 3.65 4.23 1f8yA1 ASP 115 H 0.08 0.11 0.27 -0.55 8.40 8.32 1f8yA1 ASP 115 HA 0.11 0.10 0.46 -0.75 4.63 4.54 1f8yA1 ASP 115 HB2 0.05 -0.03 0.19 -0.04 2.71 2.88 1f8yA1 ASP 115 HB3 0.05 0.14 0.01 -0.04 2.70 2.87 1f8yA1 GLU 116 H 0.08 0.02 -0.16 -0.55 8.60 7.99 1f8yA1 GLU 116 HA 0.07 0.13 0.37 -0.75 4.29 4.11 1f8yA1 GLU 116 HB2 0.05 0.06 0.05 -0.04 2.09 2.22 1f8yA1 GLU 116 HB3 0.05 0.00 0.09 -0.04 1.99 2.09 1f8yA1 GLU 116 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.24 1f8yA1 GLU 116 HG3 0.06 0.03 -0.06 -0.04 2.34 2.32 1f8yA1 ASP 117 H 0.12 0.32 -0.43 -0.55 8.40 7.87 1f8yA1 ASP 117 HA 0.09 0.22 0.84 -0.75 4.63 5.02 1f8yA1 ASP 117 HB2 0.12 0.07 0.04 -0.04 2.71 2.90 1f8yA1 ASP 117 HB3 0.10 -0.06 0.11 -0.04 2.70 2.82 1f8yA1 TYR 118 H 0.24 0.29 -0.14 -0.55 8.29 8.14 1f8yA1 TYR 118 HA 0.20 -0.05 0.37 -0.75 4.56 4.33 1f8yA1 TYR 118 HB2 0.10 -0.07 0.03 -0.04 3.06 3.08 1f8yA1 TYR 118 HB3 0.08 0.07 0.15 -0.04 2.98 3.25 1f8yA1 TYR 118 HD2 0.09 0.01 -0.21 -0.04 7.15 7.01 1f8yA1 TYR 118 HE2 0.09 0.06 -0.24 -0.04 6.85 6.72 1f8yA1 GLY 119 H -0.03 0.13 0.16 -0.55 8.43 8.14 1f8yA1 GLY 119 HA2 -0.34 0.04 0.44 -0.51 4.01 3.65 1f8yA1 GLY 119 HA3 -0.03 0.21 0.91 -0.51 4.01 4.59 1f8yA1 LYS 120 H 0.09 0.48 -0.02 -0.55 8.42 8.41 1f8yA1 LYS 120 HA 0.05 0.04 0.35 -0.75 4.32 4.01 1f8yA1 LYS 120 HB2 0.11 -0.04 0.07 -0.04 1.87 1.97 1f8yA1 LYS 120 HB3 0.08 0.01 0.07 -0.04 1.79 1.91 1f8yA1 LYS 120 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 1f8yA1 LYS 120 HG3 0.08 0.15 0.08 -0.04 1.46 1.72 1f8yA1 LYS 120 HD2 0.06 -0.10 0.02 -0.04 1.69 1.63 1f8yA1 LYS 120 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1f8yA1 LYS 120 HE2 0.07 -0.07 0.03 -0.04 2.99 2.98 1f8yA1 LYS 120 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.91 1f8yA1 PRO 121 HA 0.17 0.25 0.14 -0.51 4.44 4.48 1f8yA1 PRO 121 HB2 0.19 -0.01 -0.05 -0.04 2.28 2.36 1f8yA1 PRO 121 HB3 0.20 -0.06 -0.13 -0.04 2.02 1.99 1f8yA1 PRO 121 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1f8yA1 PRO 121 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 1f8yA1 PRO 121 HD2 0.06 0.06 0.16 -0.04 3.68 3.92 1f8yA1 PRO 121 HD3 0.05 0.14 0.20 -0.04 3.65 4.00 1f8yA1 ILE 122 H 0.13 0.43 0.35 -0.55 8.25 8.61 1f8yA1 ILE 122 HA 0.25 0.19 0.90 -0.75 4.18 4.77 1f8yA1 ILE 122 HB -0.06 -0.09 0.02 -0.04 1.89 1.71 1f8yA1 ILE 122 HG12 -0.02 0.23 0.07 -0.04 1.49 1.72 1f8yA1 ILE 122 HG13 -0.05 -0.06 -0.27 -0.04 1.21 0.79 1f8yA1 ILE 122 HG23 -0.07 0.06 -0.18 -0.04 0.93 0.70 1f8yA1 ILE 122 HD13 -0.46 -0.00 -0.14 -0.04 0.88 0.23 1f8yA1 ASN 123 H 0.08 0.16 0.11 -0.55 8.53 8.34 1f8yA1 ASN 123 HA -1.20 0.02 0.41 -0.75 4.76 3.23 1f8yA1 ASN 123 HB2 0.02 0.10 0.13 -0.04 2.88 3.08 1f8yA1 ASN 123 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 1f8yA1 ASN 123 HD21 0.04 0.07 0.02 -0.04 7.03 7.12 1f8yA1 ASN 123 HD22 0.14 0.05 0.03 -0.04 7.74 7.92 1f8yA1 LEU 124 H -0.40 0.14 0.18 -0.55 8.37 7.74 1f8yA1 LEU 124 HA -0.07 0.14 0.39 -0.75 4.35 4.05 1f8yA1 LEU 124 HB2 -0.14 0.05 0.11 -0.04 1.64 1.61 1f8yA1 LEU 124 HB3 -0.09 -0.06 0.14 -0.04 1.64 1.59 1f8yA1 LEU 124 HG 0.07 0.01 -0.31 -0.04 1.64 1.37 1f8yA1 LEU 124 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 1f8yA1 LEU 124 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1f8yA1 MET 125 H -0.03 0.06 -0.18 -0.55 8.47 7.78 1f8yA1 MET 125 HA 0.07 0.14 0.33 -0.75 4.52 4.30 1f8yA1 MET 125 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.07 1f8yA1 MET 125 HB3 0.03 0.09 0.03 -0.04 2.03 2.13 1f8yA1 MET 125 HG2 0.00 -0.07 0.03 -0.04 2.63 2.55 1f8yA1 MET 125 HG3 0.02 0.06 -0.00 -0.04 2.56 2.60 1f8yA1 MET 125 HE3 0.03 0.03 -0.02 -0.04 2.10 2.10 1f8yA1 SER 126 H 0.02 0.16 -0.38 -0.55 8.46 7.71 1f8yA1 SER 126 HA -0.01 0.09 0.44 -0.75 4.49 4.26 1f8yA1 SER 126 HB2 -0.08 0.09 0.00 -0.04 3.95 3.92 1f8yA1 SER 126 HB3 -0.28 0.02 -0.07 -0.04 3.93 3.57 1f8yA1 TRP 127 H 0.16 0.35 -0.13 -0.55 7.97 7.80 1f8yA1 TRP 127 HA -0.15 0.01 0.38 -0.75 4.62 4.11 1f8yA1 TRP 127 HB2 -0.09 -0.06 -0.00 -0.04 3.23 3.03 1f8yA1 TRP 127 HB3 -0.05 0.12 0.15 -0.04 3.23 3.41 1f8yA1 TRP 127 HD1 0.10 -0.05 -0.03 -0.04 7.22 7.20 1f8yA1 TRP 127 HE1 0.20 -0.01 0.04 -0.04 10.20 10.39 1f8yA1 TRP 127 HE3 0.03 0.04 -0.12 -0.04 7.59 7.50 1f8yA1 TRP 127 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.35 1f8yA1 TRP 127 HZ3 0.07 -0.01 -0.05 -0.04 7.13 7.10 1f8yA1 TRP 127 HH2 0.11 -0.01 -0.03 -0.04 7.19 7.22 1f8yA1 GLY 128 H 0.26 0.43 -0.18 -0.55 8.43 8.39 1f8yA1 GLY 128 HA2 -0.10 0.04 0.29 -0.51 4.01 3.73 1f8yA1 GLY 128 HA3 0.12 -0.04 0.22 -0.51 4.01 3.80 1f8yA1 VAL 129 H -0.02 0.29 -0.11 -0.55 8.24 7.85 1f8yA1 VAL 129 HA -0.06 0.08 0.53 -0.75 4.13 3.93 1f8yA1 VAL 129 HB -0.06 0.01 -0.12 -0.04 2.12 1.91 1f8yA1 VAL 129 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1f8yA1 VAL 129 HG23 -0.04 0.08 0.06 -0.04 0.95 1.01 1f8yA1 SER 130 H -0.15 0.24 -0.36 -0.55 8.46 7.64 1f8yA1 SER 130 HA -0.20 -0.00 0.51 -0.75 4.49 4.04 1f8yA1 SER 130 HB2 -0.28 0.12 0.07 -0.04 3.95 3.83 1f8yA1 SER 130 HB3 -0.26 -0.06 -0.02 -0.04 3.93 3.55 1f8yA1 ASP 131 H -0.34 0.60 0.44 -0.55 8.40 8.56 1f8yA1 ASP 131 HA -0.01 0.16 0.81 -0.75 4.63 4.83 1f8yA1 ASP 131 HB2 -0.78 0.02 0.15 -0.04 2.71 2.07 1f8yA1 ASP 131 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.64 1f8yA1 ASN 132 H -0.33 0.25 0.21 -0.55 8.53 8.12 1f8yA1 ASN 132 HA -0.30 0.28 0.51 -0.75 4.76 4.49 1f8yA1 ASN 132 HB2 -0.03 0.31 -0.20 -0.04 2.88 2.91 1f8yA1 ASN 132 HB3 -0.05 -0.10 -0.12 -0.04 2.79 2.47 1f8yA1 ASN 132 HD21 0.20 -0.06 -0.11 -0.04 7.03 7.02 1f8yA1 ASN 132 HD22 0.40 0.02 -0.09 -0.04 7.74 8.02 1f8yA1 VAL 133 H -0.02 0.32 0.00 -0.55 8.24 8.00 1f8yA1 VAL 133 HA -0.06 0.25 0.82 -0.75 4.13 4.39 1f8yA1 VAL 133 HB -0.19 0.02 0.03 -0.04 2.12 1.93 1f8yA1 VAL 133 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 1f8yA1 VAL 133 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 1f8yA1 ILE 134 H 0.05 0.63 0.28 -0.55 8.25 8.66 1f8yA1 ILE 134 HA 0.09 0.20 0.92 -0.75 4.18 4.63 1f8yA1 ILE 134 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 1f8yA1 ILE 134 HG12 -0.07 0.13 -0.04 -0.04 1.49 1.47 1f8yA1 ILE 134 HG13 0.01 -0.09 -0.41 -0.04 1.21 0.68 1f8yA1 ILE 134 HG23 0.08 0.02 -0.22 -0.04 0.93 0.77 1f8yA1 ILE 134 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 1f8yA1 LYS 135 H -0.17 0.15 0.17 -0.55 8.42 8.02 1f8yA1 LYS 135 HA 0.12 0.37 0.88 -0.75 4.32 4.94 1f8yA1 LYS 135 HB2 -0.03 -0.16 0.14 -0.04 1.87 1.78 1f8yA1 LYS 135 HB3 -0.30 0.11 0.08 -0.04 1.79 1.64 1f8yA1 LYS 135 HG2 -0.36 0.05 0.14 -0.04 1.46 1.26 1f8yA1 LYS 135 HG3 -0.11 -0.17 0.03 -0.04 1.46 1.18 1f8yA1 LYS 135 HD2 -0.15 0.06 0.03 -0.04 1.69 1.60 1f8yA1 LYS 135 HD3 -0.08 -0.08 0.05 -0.04 1.68 1.54 1f8yA1 LYS 135 HE2 -0.25 -0.00 0.07 -0.04 2.99 2.77 1f8yA1 LYS 135 HE3 -0.64 0.04 0.03 -0.04 2.99 2.38 1f8yA1 MET 136 H 0.08 0.49 0.22 -0.55 8.47 8.70 1f8yA1 MET 136 HA 0.06 0.11 0.27 -0.75 4.52 4.21 1f8yA1 MET 136 HB2 0.08 0.01 0.04 -0.04 2.15 2.23 1f8yA1 MET 136 HB3 0.06 -0.13 0.17 -0.04 2.03 2.09 1f8yA1 MET 136 HG2 0.07 -0.03 -0.03 -0.04 2.63 2.60 1f8yA1 MET 136 HG3 0.06 0.07 -0.15 -0.04 2.56 2.50 1f8yA1 MET 136 HE3 0.08 0.00 -0.05 -0.04 2.10 2.10 1f8yA1 SER 137 H 0.02 0.02 -0.20 -0.55 8.46 7.75 1f8yA1 SER 137 HA 0.03 0.10 0.29 -0.75 4.49 4.16 1f8yA1 SER 137 HB2 0.01 0.09 0.05 -0.04 3.95 4.06 1f8yA1 SER 137 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1f8yA1 GLN 138 H 0.01 0.38 -0.28 -0.55 8.47 8.03 1f8yA1 GLN 138 HA 0.03 0.15 0.61 -0.75 4.36 4.41 1f8yA1 GLN 138 HB2 0.04 0.07 0.03 -0.04 2.15 2.24 1f8yA1 GLN 138 HB3 0.06 0.03 0.06 -0.04 2.02 2.12 1f8yA1 GLN 138 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.39 1f8yA1 GLN 138 HG3 -0.04 -0.13 0.02 -0.04 2.39 2.20 1f8yA1 GLN 138 HE21 -0.02 0.05 0.02 -0.04 6.97 6.98 1f8yA1 GLN 138 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1f8yA1 LEU 139 H 0.06 0.38 -0.22 -0.55 8.37 8.04 1f8yA1 LEU 139 HA 0.12 0.02 0.22 -0.75 4.35 3.96 1f8yA1 LEU 139 HB2 0.07 -0.05 0.05 -0.04 1.64 1.68 1f8yA1 LEU 139 HB3 0.09 0.04 0.04 -0.04 1.64 1.76 1f8yA1 LEU 139 HG 0.17 0.06 -0.25 -0.04 1.64 1.58 1f8yA1 LEU 139 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.94 1f8yA1 LEU 139 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.89 1f8yA1 LYS 140 H 0.08 0.15 -0.24 -0.55 8.42 7.85 1f8yA1 LYS 140 HA 0.10 0.22 0.34 -0.75 4.32 4.23 1f8yA1 LYS 140 HB2 0.05 0.07 0.05 -0.04 1.87 2.00 1f8yA1 LYS 140 HB3 0.06 -0.09 0.12 -0.04 1.79 1.83 1f8yA1 LYS 140 HG2 0.05 0.04 -0.01 -0.04 1.46 1.51 1f8yA1 LYS 140 HG3 0.04 0.04 -0.18 -0.04 1.46 1.32 1f8yA1 LYS 140 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.64 1f8yA1 LYS 140 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1f8yA1 LYS 140 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 1f8yA1 LYS 140 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 1f8yA1 ASP 141 H 0.09 0.30 -0.46 -0.55 8.40 7.79 1f8yA1 ASP 141 HA 0.06 0.24 0.92 -0.75 4.63 5.10 1f8yA1 ASP 141 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 1f8yA1 ASP 141 HB3 0.01 -0.04 0.06 -0.04 2.70 2.68 1f8yA1 PHE 142 H 0.20 0.23 -0.09 -0.55 8.34 8.13 1f8yA1 PHE 142 HA -0.13 -0.04 0.30 -0.75 4.62 4.00 1f8yA1 PHE 142 HB2 -0.11 -0.02 -0.04 -0.04 3.15 2.93 1f8yA1 PHE 142 HB3 -0.24 0.06 -0.00 -0.04 3.06 2.84 1f8yA1 PHE 142 HD2 -1.05 -0.06 -0.36 -0.04 7.28 5.77 1f8yA1 PHE 142 HE2 -0.40 0.01 -0.20 -0.04 7.38 6.75 1f8yA1 PHE 142 HZ -0.07 0.01 -0.10 -0.04 7.32 7.12 1f8yA1 ASN 143 H -0.74 0.12 0.10 -0.55 8.53 7.47 1f8yA1 ASN 143 HA -0.08 0.13 0.66 -0.75 4.76 4.72 1f8yA1 ASN 143 HB2 -0.20 0.09 0.11 -0.04 2.88 2.84 1f8yA1 ASN 143 HB3 -0.35 0.02 0.18 -0.04 2.79 2.60 1f8yA1 ASN 143 HD21 -0.07 0.03 -0.04 -0.04 7.03 6.90 1f8yA1 ASN 143 HD22 -0.12 0.02 0.01 -0.04 7.74 7.61 1f8yA1 PHE 144 H 0.27 0.29 0.07 -0.55 8.34 8.42 1f8yA1 PHE 144 HA 0.18 0.11 0.37 -0.75 4.62 4.53 1f8yA1 PHE 144 HB2 0.10 0.06 -0.02 -0.04 3.15 3.24 1f8yA1 PHE 144 HB3 0.09 0.01 0.01 -0.04 3.06 3.13 1f8yA1 PHE 144 HD2 0.18 0.05 -0.10 -0.04 7.28 7.36 1f8yA1 PHE 144 HE2 0.05 0.04 -0.13 -0.04 7.38 7.29 1f8yA1 PHE 144 HZ -0.14 -0.06 -0.15 -0.04 7.32 6.93 1f8yA1 ASN 145 H 0.02 0.02 -0.41 -0.55 8.53 7.61 1f8yA1 ASN 145 HA 0.03 0.15 0.50 -0.75 4.76 4.69 1f8yA1 ASN 145 HB2 -0.01 -0.04 -0.02 -0.04 2.88 2.77 1f8yA1 ASN 145 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 1f8yA1 ASN 145 HD21 0.04 0.55 0.03 -0.04 7.03 7.61 1f8yA1 ASN 145 HD22 0.02 -0.10 -0.00 -0.04 7.74 7.61 1f8yA1 LYS 146 H -0.13 0.19 -0.45 -0.55 8.42 7.48 1f8yA1 LYS 146 HA -0.09 0.20 0.70 -0.75 4.32 4.38 1f8yA1 LYS 146 HB2 -0.15 -0.04 0.09 -0.04 1.87 1.73 1f8yA1 LYS 146 HB3 -0.10 -0.01 0.09 -0.04 1.79 1.73 1f8yA1 LYS 146 HG2 -0.06 0.13 -0.14 -0.04 1.46 1.36 1f8yA1 LYS 146 HG3 -0.07 -0.12 -0.39 -0.04 1.46 0.84 1f8yA1 LYS 146 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 1f8yA1 LYS 146 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.50 1f8yA1 LYS 146 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1f8yA1 LYS 146 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.93 1f8yA1 PRO 147 HA -0.32 0.01 0.51 -0.51 4.44 4.13 1f8yA1 PRO 147 HB2 -2.00 -0.00 -0.08 -0.04 2.28 0.16 1f8yA1 PRO 147 HB3 -0.63 -0.01 0.01 -0.04 2.02 1.35 1f8yA1 PRO 147 HG2 -0.28 0.00 0.04 -0.04 2.03 1.76 1f8yA1 PRO 147 HG3 -0.26 0.06 0.00 -0.04 2.03 1.79 1f8yA1 PRO 147 HD2 -0.11 0.15 -0.23 -0.04 3.68 3.45 1f8yA1 PRO 147 HD3 -0.10 0.35 -0.37 -0.04 3.65 3.48 1f8yA1 ARG 148 H -0.03 0.16 0.19 -0.55 8.46 8.23 1f8yA1 ARG 148 HA 0.05 0.15 0.81 -0.75 4.34 4.60 1f8yA1 ARG 148 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 1f8yA1 ARG 148 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 1f8yA1 ARG 148 HG2 -0.09 0.20 -0.42 -0.04 1.67 1.32 1f8yA1 ARG 148 HG3 -0.05 -0.06 -0.05 -0.04 1.67 1.47 1f8yA1 ARG 148 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1f8yA1 ARG 148 HD3 -0.01 0.11 -0.00 -0.04 3.22 3.27 1f8yA1 PHE 149 H 0.20 0.07 0.16 -0.55 8.34 8.22 1f8yA1 PHE 149 HA 0.02 0.44 0.71 -0.75 4.62 5.04 1f8yA1 PHE 149 HB2 -0.05 0.00 0.14 -0.04 3.15 3.20 1f8yA1 PHE 149 HB3 -0.08 -0.09 0.16 -0.04 3.06 3.00 1f8yA1 PHE 149 HD2 -0.23 -0.04 -0.07 -0.04 7.28 6.90 1f8yA1 PHE 149 HE2 -0.78 0.03 -0.07 -0.04 7.38 6.53 1f8yA1 PHE 149 HZ -1.04 -0.06 -0.11 -0.04 7.32 6.07 1f8yA1 ASP 150 H -1.18 0.73 0.40 -0.55 8.40 7.80 1f8yA1 ASP 150 HA -0.49 0.01 0.49 -0.75 4.63 3.88 1f8yA1 ASP 150 HB2 -0.12 0.10 -0.25 -0.04 2.71 2.41 1f8yA1 ASP 150 HB3 -0.15 -0.09 -0.01 -0.04 2.70 2.41 1f8yA1 PHE 151 H -0.11 0.10 0.12 -0.55 8.34 7.90 1f8yA1 PHE 151 HA -0.23 0.16 0.65 -0.75 4.62 4.45 1f8yA1 PHE 151 HB2 0.09 -0.04 0.04 -0.04 3.15 3.20 1f8yA1 PHE 151 HB3 0.24 0.10 -0.02 -0.04 3.06 3.35 1f8yA1 PHE 151 HD2 0.08 0.00 0.02 -0.04 7.28 7.34 1f8yA1 PHE 151 HE2 0.15 0.01 -0.02 -0.04 7.38 7.47 1f8yA1 PHE 151 HZ 0.18 -0.01 -0.02 -0.04 7.32 7.43 1f8yA1 TYR 152 H 0.46 0.14 0.11 -0.55 8.29 8.45 1f8yA1 TYR 152 HA 0.12 0.08 0.39 -0.75 4.56 4.39 1f8yA1 TYR 152 HB2 0.18 0.03 0.04 -0.04 3.06 3.27 1f8yA1 TYR 152 HB3 0.45 0.01 0.07 -0.04 2.98 3.47 1f8yA1 TYR 152 HD2 -0.04 0.03 -0.20 -0.04 7.15 6.90 1f8yA1 TYR 152 HE2 -0.61 0.16 -0.11 -0.04 6.85 6.24 1f8yA1 GLU 153 H 0.20 0.17 0.07 -0.55 8.60 8.50 1f8yA1 GLU 153 HA -0.01 0.13 0.66 -0.75 4.29 4.32 1f8yA1 GLU 153 HB2 0.15 0.06 0.12 -0.04 2.09 2.38 1f8yA1 GLU 153 HB3 0.30 -0.05 0.22 -0.04 1.99 2.42 1f8yA1 GLU 153 HG2 0.09 -0.03 0.06 -0.04 2.34 2.42 1f8yA1 GLU 153 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1f8yA1 GLY 154 H -0.43 0.57 -0.35 -0.55 8.43 7.68 1f8yA1 GLY 154 HA2 -0.41 0.08 0.34 -0.51 4.01 3.52 1f8yA1 GLY 154 HA3 -1.40 -0.01 0.29 -0.51 4.01 2.38 1f8yA1 ALA 155 H -0.12 0.50 0.05 -0.55 8.40 8.28 1f8yA1 ALA 155 HA -0.09 0.17 0.71 -0.75 4.34 4.37 1f8yA1 ALA 155 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 1f8yA1 VAL 156 H -0.10 0.29 0.13 -0.55 8.24 8.01 1f8yA1 VAL 156 HA -0.03 0.03 0.94 -0.75 4.13 4.32 1f8yA1 VAL 156 HB -0.28 0.07 -0.07 -0.04 2.12 1.79 1f8yA1 VAL 156 HG13 -0.70 0.02 0.03 -0.04 0.97 0.28 1f8yA1 VAL 156 HG23 -0.36 0.00 -0.14 -0.04 0.95 0.41 1f8yA1 TYR 157 H 0.00 0.25 -0.06 -0.55 8.29 7.93 1f8yA1 TYR 157 HA -0.05 0.24 0.58 -0.75 4.56 4.58 1f8yA1 TYR 157 HB2 -0.02 0.06 0.03 -0.04 3.06 3.09 1f8yA1 TYR 157 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.89 1f8yA1 TYR 157 HD2 0.01 0.02 -0.21 -0.04 7.15 6.93 1f8yA1 TYR 157 HE2 0.04 0.04 -0.08 -0.04 6.85 6.81