============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 7 0.840 22.033 -2.705 -4.138 -99.200 -91.000 PHE 12 1.000 19.316 -2.416 -8.966 -99.200 -91.000 HIS 16 0.900 25.043 -4.542 -0.217 -99.200 -91.000 TYR 17 0.840 19.184 -3.752 5.799 -99.200 -91.000 HIS 23 0.900 15.149 -3.212 9.801 -99.200 -91.000 TYR 29 0.840 20.248 -0.087 9.357 -99.200 -91.000 TRP 43 1.040 9.641 -7.121 0.787 -99.200 -91.000 TRP6 43 1.020 10.745 -6.964 2.922 -99.200 -91.000 TYR 46 0.840 4.743 2.417 5.425 -99.200 -91.000 TYR 51 0.840 5.919 -0.115 10.203 -99.200 -91.000 TYR 56 0.840 6.718 5.693 -1.915 -99.200 -91.000 PHE 57 1.000 1.827 -4.186 -3.449 -99.200 -91.000 TYR 63 0.840 10.576 -2.631 -8.710 -99.200 -91.000 HIS 66 0.900 13.489 8.001 -7.054 -99.200 -91.000 TRP 69 1.040 9.675 3.110 -5.056 -99.200 -91.000 TRP6 69 1.020 11.984 2.558 -4.768 -99.200 -91.000 HIS 84 0.900 4.619 -14.487 1.157 -99.200 -91.000 HIS 88 0.900 -5.501 -14.118 -2.347 -99.200 -91.000 TYR 93 0.840 -19.441 -3.250 4.759 -99.200 -91.000 TYR 98 0.840 -17.991 -2.063 10.396 -99.200 -91.000 PHE 105 1.000 -14.940 -5.501 -5.619 -99.200 -91.000 PHE 116 1.000 -19.331 -0.057 -3.834 -99.200 -91.000 PHE 118 1.000 -22.498 4.089 -3.451 -99.200 -91.000 HIS 122 0.900 -15.690 8.189 3.241 -99.200 -91.000 TRP 131 1.040 -8.011 -7.715 0.119 -99.200 -91.000 TRP6 131 1.020 -9.091 -8.322 -1.931 -99.200 -91.000 TYR 134 0.840 -2.601 0.876 -6.537 -99.200 -91.000 TYR 139 0.840 -4.392 -1.725 -10.740 -99.200 -91.000 TYR 144 0.840 -4.445 5.597 0.080 -99.200 -91.000 TYR 151 0.840 -8.654 -1.964 7.689 -99.200 -91.000 TYR 154 0.840 -10.682 9.659 5.684 -99.200 -91.000 TRP 157 1.040 -7.028 3.929 4.114 -99.200 -91.000 TRP6 157 1.020 -9.033 2.663 4.385 -99.200 -91.000 PHE 173 1.000 0.458 -16.713 -4.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfbA9 GLN 1 H -0.01 0.00 0.03 -0.55 8.47 7.94 2kfbA9 GLN 1 HA 0.16 -0.13 0.20 -0.75 4.36 3.83 2kfbA9 GLN 1 HB2 0.11 0.11 0.05 -0.04 2.15 2.39 2kfbA9 GLN 1 HB3 0.06 -0.06 0.07 -0.04 2.02 2.05 2kfbA9 GLN 1 HG2 0.05 -0.07 0.04 -0.04 2.40 2.38 2kfbA9 GLN 1 HG3 0.11 0.09 -0.16 -0.04 2.39 2.39 2kfbA9 GLN 1 HE21 0.07 0.02 -0.04 -0.04 6.97 6.98 2kfbA9 GLN 1 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.66 2kfbA9 GLY 2 H 0.13 0.04 0.03 -0.55 8.43 8.08 2kfbA9 GLY 2 HA2 0.38 0.25 0.45 -0.51 4.01 4.59 2kfbA9 GLY 2 HA3 0.51 -0.02 0.26 -0.51 4.01 4.25 2kfbA9 LYS 3 H 0.48 0.20 0.07 -0.55 8.42 8.62 2kfbA9 LYS 3 HA 0.08 0.20 0.56 -0.75 4.32 4.40 2kfbA9 LYS 3 HB2 0.13 0.22 -0.24 -0.04 1.87 1.94 2kfbA9 LYS 3 HB3 0.06 -0.10 0.07 -0.04 1.79 1.78 2kfbA9 LYS 3 HG2 -0.05 -0.02 -0.21 -0.04 1.46 1.14 2kfbA9 LYS 3 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2kfbA9 LYS 3 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 2kfbA9 LYS 3 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 2kfbA9 LYS 3 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2kfbA9 LYS 3 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2kfbA9 ILE 4 H -0.69 0.42 0.24 -0.55 8.25 7.68 2kfbA9 ILE 4 HA -0.26 0.28 1.18 -0.75 4.18 4.63 2kfbA9 ILE 4 HB -0.37 0.08 -0.12 -0.04 1.89 1.43 2kfbA9 ILE 4 HG12 -0.42 -0.01 -0.52 -0.04 1.49 0.49 2kfbA9 ILE 4 HG13 -0.63 -0.01 -0.21 -0.04 1.21 0.32 2kfbA9 ILE 4 HG23 -1.53 -0.02 -0.19 -0.04 0.93 -0.85 2kfbA9 ILE 4 HD13 -1.36 -0.00 0.00 -0.04 0.88 -0.52 2kfbA9 THR 5 H -0.12 0.63 0.38 -0.55 8.28 8.62 2kfbA9 THR 5 HA -0.22 0.19 1.05 -0.75 4.39 4.66 2kfbA9 THR 5 HB 0.14 -0.04 0.08 -0.04 4.32 4.46 2kfbA9 THR 5 HG23 -0.16 0.01 -0.25 -0.04 1.22 0.78 2kfbA9 LEU 6 H -0.18 0.79 0.36 -0.55 8.37 8.79 2kfbA9 LEU 6 HA 0.19 0.20 0.99 -0.75 4.35 4.98 2kfbA9 LEU 6 HB2 0.01 -0.03 0.09 -0.04 1.64 1.68 2kfbA9 LEU 6 HB3 0.07 0.07 -0.00 -0.04 1.64 1.73 2kfbA9 LEU 6 HG -0.20 -0.08 -0.16 -0.04 1.64 1.16 2kfbA9 LEU 6 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.68 2kfbA9 LEU 6 HD23 -0.10 0.01 -0.17 -0.04 0.89 0.59 2kfbA9 TYR 7 H 0.40 0.53 0.18 -0.55 8.29 8.85 2kfbA9 TYR 7 HA 0.17 0.26 1.09 -0.75 4.56 5.32 2kfbA9 TYR 7 HB2 0.16 -0.08 0.08 -0.04 3.06 3.18 2kfbA9 TYR 7 HB3 0.13 0.14 0.07 -0.04 2.98 3.28 2kfbA9 TYR 7 HD2 0.23 0.20 -0.35 -0.04 7.15 7.19 2kfbA9 TYR 7 HE2 -0.01 0.00 -0.21 -0.04 6.85 6.60 2kfbA9 GLU 8 H 0.13 0.94 0.34 -0.55 8.60 9.47 2kfbA9 GLU 8 HA 0.11 -0.31 0.51 -0.75 4.29 3.84 2kfbA9 GLU 8 HB2 0.07 0.11 0.25 -0.04 2.09 2.48 2kfbA9 GLU 8 HB3 0.09 -0.02 0.22 -0.04 1.99 2.23 2kfbA9 GLU 8 HG2 0.06 0.06 -0.07 -0.04 2.34 2.35 2kfbA9 GLU 8 HG3 0.06 -0.29 0.22 -0.04 2.34 2.29 2kfbA9 ASP 9 H 0.18 0.33 -0.37 -0.55 8.40 7.99 2kfbA9 ASP 9 HA 0.06 0.13 0.86 -0.75 4.63 4.93 2kfbA9 ASP 9 HB2 0.09 -0.05 -0.34 -0.04 2.71 2.37 2kfbA9 ASP 9 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 2kfbA9 ARG 10 H -0.01 0.09 0.08 -0.55 8.46 8.06 2kfbA9 ARG 10 HA -0.17 0.15 0.18 -0.75 4.34 3.74 2kfbA9 ARG 10 HB2 -0.19 -0.01 0.25 -0.04 1.90 1.92 2kfbA9 ARG 10 HB3 -0.11 0.01 0.19 -0.04 1.80 1.84 2kfbA9 ARG 10 HG2 -0.04 -0.05 0.09 -0.04 1.67 1.63 2kfbA9 ARG 10 HG3 -0.07 0.01 -0.18 -0.04 1.67 1.39 2kfbA9 ARG 10 HD2 -0.09 0.02 0.01 -0.04 3.22 3.11 2kfbA9 ARG 10 HD3 -0.07 0.00 0.05 -0.04 3.22 3.16 2kfbA9 GLY 11 H -0.37 0.43 0.25 -0.55 8.43 8.20 2kfbA9 GLY 11 HA2 -0.38 -0.02 0.33 -0.51 4.01 3.43 2kfbA9 GLY 11 HA3 -0.16 0.02 0.27 -0.51 4.01 3.62 2kfbA9 PHE 12 H -0.75 -0.07 -0.94 -0.55 8.34 6.02 2kfbA9 PHE 12 HA -0.59 0.00 0.23 -0.75 4.62 3.51 2kfbA9 PHE 12 HB2 -0.47 0.13 0.10 -0.04 3.15 2.87 2kfbA9 PHE 12 HB3 -1.61 -0.02 0.00 -0.04 3.06 1.39 2kfbA9 PHE 12 HD2 -0.27 0.08 -0.28 -0.04 7.28 6.77 2kfbA9 PHE 12 HE2 -0.03 0.08 -0.19 -0.04 7.38 7.20 2kfbA9 PHE 12 HZ -0.06 -0.16 -0.60 -0.04 7.32 6.45 2kfbA9 GLN 13 H 0.08 0.39 -0.10 -0.55 8.47 8.30 2kfbA9 GLN 13 HA 0.14 0.22 0.79 -0.75 4.36 4.76 2kfbA9 GLN 13 HB2 0.05 -0.08 -0.09 -0.04 2.15 1.99 2kfbA9 GLN 13 HB3 0.06 -0.18 0.12 -0.04 2.02 1.99 2kfbA9 GLN 13 HG2 0.02 0.16 -0.29 -0.04 2.40 2.24 2kfbA9 GLN 13 HG3 -0.03 0.16 -0.62 -0.04 2.39 1.86 2kfbA9 GLN 13 HE21 -0.02 0.09 -0.10 -0.04 6.97 6.90 2kfbA9 GLN 13 HE22 -0.01 -0.06 -0.08 -0.04 7.69 7.50 2kfbA9 GLY 14 H 0.10 0.08 0.09 -0.55 8.43 8.15 2kfbA9 GLY 14 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 2kfbA9 GLY 14 HA3 0.10 -0.06 0.37 -0.51 4.01 3.91 2kfbA9 ARG 15 H 0.08 0.01 0.23 -0.55 8.46 8.23 2kfbA9 ARG 15 HA 0.04 0.08 0.53 -0.75 4.34 4.24 2kfbA9 ARG 15 HB2 0.04 -0.09 0.23 -0.04 1.90 2.03 2kfbA9 ARG 15 HB3 -0.02 0.13 0.11 -0.04 1.80 1.98 2kfbA9 ARG 15 HG2 0.00 0.03 0.09 -0.04 1.67 1.75 2kfbA9 ARG 15 HG3 0.03 -0.11 0.12 -0.04 1.67 1.67 2kfbA9 ARG 15 HD2 0.00 0.13 0.10 -0.04 3.22 3.40 2kfbA9 ARG 15 HD3 0.01 -0.02 0.06 -0.04 3.22 3.22 2kfbA9 HIS 16 H -0.25 0.19 0.26 -0.55 8.41 8.07 2kfbA9 HIS 16 HA -0.31 0.23 1.04 -0.75 4.63 4.84 2kfbA9 HIS 16 HB2 -1.45 -0.01 -0.08 -0.04 3.26 1.69 2kfbA9 HIS 16 HB3 -0.50 0.13 -0.20 -0.04 3.20 2.58 2kfbA9 HIS 16 HD2 0.02 0.08 0.01 -0.04 6.97 7.03 2kfbA9 HIS 16 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 2kfbA9 TYR 17 H -0.12 0.83 0.35 -0.55 8.29 8.81 2kfbA9 TYR 17 HA -0.22 0.14 0.87 -0.75 4.56 4.60 2kfbA9 TYR 17 HB2 -0.14 0.07 -0.12 -0.04 3.06 2.82 2kfbA9 TYR 17 HB3 -0.09 -0.01 -0.03 -0.04 2.98 2.81 2kfbA9 TYR 17 HD2 -0.14 -0.03 -0.01 -0.04 7.15 6.94 2kfbA9 TYR 17 HE2 -0.27 -0.03 -0.03 -0.04 6.85 6.47 2kfbA9 GLU 18 H -0.33 0.20 0.16 -0.55 8.60 8.08 2kfbA9 GLU 18 HA -0.47 0.23 1.11 -0.75 4.29 4.41 2kfbA9 GLU 18 HB2 -0.13 -0.03 -0.01 -0.04 2.09 1.88 2kfbA9 GLU 18 HB3 -0.18 -0.03 0.07 -0.04 1.99 1.81 2kfbA9 GLU 18 HG2 -0.21 -0.00 -0.16 -0.04 2.34 1.93 2kfbA9 GLU 18 HG3 -0.19 0.09 -0.10 -0.04 2.34 2.10 2kfbA9 CYS 19 H -0.57 0.44 0.23 -0.55 8.50 8.05 2kfbA9 CYS 19 HA -0.20 0.14 0.93 -0.75 4.58 4.70 2kfbA9 CYS 19 HB2 -0.38 -0.00 -0.09 -0.04 2.97 2.45 2kfbA9 CYS 19 HB3 -0.39 -0.03 -0.01 -0.04 2.97 2.50 2kfbA9 SER 20 H 0.16 0.19 0.13 -0.55 8.46 8.39 2kfbA9 SER 20 HA 0.38 0.24 0.78 -0.75 4.49 5.14 2kfbA9 SER 20 HB2 0.13 -0.02 0.03 -0.04 3.95 4.04 2kfbA9 SER 20 HB3 0.15 0.07 0.17 -0.04 3.93 4.28 2kfbA9 SER 21 H 0.47 0.13 -0.01 -0.55 8.46 8.50 2kfbA9 SER 21 HA 0.13 0.10 0.56 -0.75 4.49 4.52 2kfbA9 SER 21 HB2 0.18 -0.00 -0.05 -0.04 3.95 4.04 2kfbA9 SER 21 HB3 0.10 -0.02 0.15 -0.04 3.93 4.12 2kfbA9 ASP 22 H 0.06 0.13 0.17 -0.55 8.40 8.21 2kfbA9 ASP 22 HA 0.18 -0.03 0.57 -0.75 4.63 4.60 2kfbA9 ASP 22 HB2 0.06 0.00 0.17 -0.04 2.71 2.90 2kfbA9 ASP 22 HB3 0.16 0.10 0.09 -0.04 2.70 3.00 2kfbA9 HIS 23 H 0.37 0.80 0.56 -0.55 8.41 9.59 2kfbA9 HIS 23 HA 0.16 0.11 0.89 -0.75 4.63 5.04 2kfbA9 HIS 23 HB2 0.30 0.08 0.02 -0.04 3.26 3.62 2kfbA9 HIS 23 HB3 0.22 -0.12 -0.04 -0.04 3.20 3.21 2kfbA9 HIS 23 HD2 0.18 -0.08 0.10 -0.04 6.97 7.13 2kfbA9 HIS 23 HE1 0.19 -0.01 0.01 -0.04 7.75 7.89 2kfbA9 THR 24 H 0.09 0.12 0.24 -0.55 8.28 8.18 2kfbA9 THR 24 HA -0.24 0.24 1.07 -0.75 4.39 4.71 2kfbA9 THR 24 HB -0.22 -0.01 0.14 -0.04 4.32 4.19 2kfbA9 THR 24 HG23 -0.21 0.00 -0.16 -0.04 1.22 0.81 2kfbA9 ASN 25 H 0.22 0.02 0.18 -0.55 8.53 8.41 2kfbA9 ASN 25 HA -0.02 0.29 0.93 -0.75 4.76 5.20 2kfbA9 ASN 25 HB2 -0.02 -0.01 -0.12 -0.04 2.88 2.69 2kfbA9 ASN 25 HB3 -0.02 0.00 0.18 -0.04 2.79 2.91 2kfbA9 ASN 25 HD21 -0.14 -0.01 -0.02 -0.04 7.03 6.82 2kfbA9 ASN 25 HD22 -0.11 0.02 0.01 -0.04 7.74 7.62 2kfbA9 LEU 26 H -0.04 0.74 0.22 -0.55 8.37 8.74 2kfbA9 LEU 26 HA -0.30 0.17 0.85 -0.75 4.35 4.32 2kfbA9 LEU 26 HB2 0.03 0.11 -0.31 -0.04 1.64 1.43 2kfbA9 LEU 26 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 2kfbA9 LEU 26 HG 0.13 -0.14 -0.53 -0.04 1.64 1.06 2kfbA9 LEU 26 HD13 0.15 0.01 -0.40 -0.04 0.93 0.65 2kfbA9 LEU 26 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 2kfbA9 GLN 27 H -0.15 0.01 0.15 -0.55 8.47 7.93 2kfbA9 GLN 27 HA -0.08 0.38 0.41 -0.75 4.36 4.32 2kfbA9 GLN 27 HB2 -0.12 0.01 -0.02 -0.04 2.15 1.98 2kfbA9 GLN 27 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 2kfbA9 GLN 27 HG2 -0.07 -0.01 0.25 -0.04 2.40 2.54 2kfbA9 GLN 27 HG3 -0.13 -0.07 0.14 -0.04 2.39 2.29 2kfbA9 GLN 27 HE21 -0.05 0.00 0.16 -0.04 6.97 7.04 2kfbA9 GLN 27 HE22 -0.04 -0.00 0.07 -0.04 7.69 7.69 2kfbA9 PRO 28 HA -0.15 0.04 0.26 -0.51 4.44 4.08 2kfbA9 PRO 28 HB2 -0.31 0.05 -0.12 -0.04 2.28 1.85 2kfbA9 PRO 28 HB3 -0.19 0.00 0.03 -0.04 2.02 1.82 2kfbA9 PRO 28 HG2 -1.64 0.06 -0.15 -0.04 2.03 0.26 2kfbA9 PRO 28 HG3 -0.39 0.03 -0.05 -0.04 2.03 1.58 2kfbA9 PRO 28 HD2 -0.42 -0.11 -0.35 -0.04 3.68 2.75 2kfbA9 PRO 28 HD3 -0.24 0.12 0.00 -0.04 3.65 3.49 2kfbA9 TYR 29 H -0.71 0.21 -0.59 -0.55 8.29 6.65 2kfbA9 TYR 29 HA -0.13 0.12 0.76 -0.75 4.56 4.55 2kfbA9 TYR 29 HB2 -0.22 0.01 0.04 -0.04 3.06 2.85 2kfbA9 TYR 29 HB3 -0.35 -0.04 -0.01 -0.04 2.98 2.54 2kfbA9 TYR 29 HD2 -0.37 0.03 -0.18 -0.04 7.15 6.59 2kfbA9 TYR 29 HE2 -0.20 0.01 0.01 -0.04 6.85 6.63 2kfbA9 LEU 30 H -0.02 0.96 0.15 -0.55 8.37 8.92 2kfbA9 LEU 30 HA 0.05 0.04 0.91 -0.75 4.35 4.59 2kfbA9 LEU 30 HB2 0.06 0.09 -0.09 -0.04 1.64 1.66 2kfbA9 LEU 30 HB3 0.08 -0.15 -0.11 -0.04 1.64 1.43 2kfbA9 LEU 30 HG 0.16 -0.10 -0.41 -0.04 1.64 1.25 2kfbA9 LEU 30 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.89 2kfbA9 LEU 30 HD23 0.09 -0.02 -0.27 -0.04 0.89 0.64 2kfbA9 SER 31 H 0.03 0.06 0.14 -0.55 8.46 8.15 2kfbA9 SER 31 HA -0.01 0.19 0.69 -0.75 4.49 4.61 2kfbA9 SER 31 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2kfbA9 SER 31 HB3 0.02 -0.05 0.03 -0.04 3.93 3.88 2kfbA9 ARG 32 H 0.05 -0.19 -0.03 -0.55 8.46 7.73 2kfbA9 ARG 32 HA 0.03 0.25 0.73 -0.75 4.34 4.60 2kfbA9 ARG 32 HB2 0.05 -0.02 0.17 -0.04 1.90 2.06 2kfbA9 ARG 32 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.78 2kfbA9 ARG 32 HG2 0.02 0.11 -0.44 -0.04 1.67 1.32 2kfbA9 ARG 32 HG3 0.02 -0.09 -0.04 -0.04 1.67 1.52 2kfbA9 ARG 32 HD2 0.00 -0.09 0.08 -0.04 3.22 3.18 2kfbA9 ARG 32 HD3 0.00 0.23 0.22 -0.04 3.22 3.64 2kfbA9 CYS 33 H 0.10 -0.10 0.17 -0.55 8.50 8.12 2kfbA9 CYS 33 HA 0.17 0.12 0.11 -0.75 4.58 4.23 2kfbA9 CYS 33 HB2 0.10 -0.12 -0.19 -0.04 2.97 2.71 2kfbA9 CYS 33 HB3 0.11 0.47 -0.16 -0.04 2.97 3.35 2kfbA9 ASN 34 H 0.16 0.26 -0.14 -0.55 8.53 8.27 2kfbA9 ASN 34 HA 0.28 0.14 0.51 -0.75 4.76 4.93 2kfbA9 ASN 34 HB2 0.08 -0.05 -0.07 -0.04 2.88 2.79 2kfbA9 ASN 34 HB3 0.15 -0.15 0.17 -0.04 2.79 2.91 2kfbA9 ASN 34 HD21 0.05 -0.14 0.08 -0.04 7.03 6.99 2kfbA9 ASN 34 HD22 0.04 0.06 0.05 -0.04 7.74 7.85 2kfbA9 SER 35 H 0.31 0.29 -0.42 -0.55 8.46 8.10 2kfbA9 SER 35 HA 0.14 0.03 0.23 -0.75 4.49 4.14 2kfbA9 SER 35 HB2 -0.44 0.19 0.10 -0.04 3.95 3.76 2kfbA9 SER 35 HB3 -0.32 0.09 -0.38 -0.04 3.93 3.27 2kfbA9 ALA 36 H 0.54 0.62 0.27 -0.55 8.40 9.28 2kfbA9 ALA 36 HA 0.37 0.27 0.82 -0.75 4.34 5.04 2kfbA9 ALA 36 HB3 0.22 0.00 -0.16 -0.04 1.41 1.42 2kfbA9 ARG 37 H 0.13 0.41 0.26 -0.55 8.46 8.70 2kfbA9 ARG 37 HA 0.04 0.14 1.05 -0.75 4.34 4.82 2kfbA9 ARG 37 HB2 0.02 0.06 0.10 -0.04 1.90 2.03 2kfbA9 ARG 37 HB3 -0.11 0.02 -0.02 -0.04 1.80 1.65 2kfbA9 ARG 37 HG2 -0.29 0.02 0.07 -0.04 1.67 1.43 2kfbA9 ARG 37 HG3 -0.21 0.02 -0.08 -0.04 1.67 1.36 2kfbA9 ARG 37 HD2 -1.39 -0.01 -0.09 -0.04 3.22 1.68 2kfbA9 ARG 37 HD3 -0.85 0.02 -0.12 -0.04 3.22 2.23 2kfbA9 VAL 38 H -0.02 0.77 0.33 -0.55 8.24 8.77 2kfbA9 VAL 38 HA -0.12 0.07 0.88 -0.75 4.13 4.21 2kfbA9 VAL 38 HB 0.06 -0.02 0.02 -0.04 2.12 2.13 2kfbA9 VAL 38 HG13 0.12 -0.00 -0.35 -0.04 0.97 0.70 2kfbA9 VAL 38 HG23 0.03 -0.02 -0.32 -0.04 0.95 0.61 2kfbA9 ASP 39 H -0.02 0.39 0.27 -0.55 8.40 8.49 2kfbA9 ASP 39 HA -0.01 0.13 0.79 -0.75 4.63 4.78 2kfbA9 ASP 39 HB2 -0.03 0.04 0.11 -0.04 2.71 2.78 2kfbA9 ASP 39 HB3 0.03 0.03 0.13 -0.04 2.70 2.85 2kfbA9 SER 40 H 0.13 0.13 0.20 -0.55 8.46 8.37 2kfbA9 SER 40 HA 0.12 0.11 0.54 -0.75 4.49 4.51 2kfbA9 SER 40 HB2 0.15 -0.07 0.07 -0.04 3.95 4.06 2kfbA9 SER 40 HB3 0.09 0.15 -0.17 -0.04 3.93 3.96 2kfbA9 GLY 41 H 0.22 0.09 0.10 -0.55 8.43 8.30 2kfbA9 GLY 41 HA2 0.09 -0.02 0.32 -0.51 4.01 3.89 2kfbA9 GLY 41 HA3 0.14 0.12 0.47 -0.51 4.01 4.23 2kfbA9 CYS 42 H -0.25 0.21 0.14 -0.55 8.50 8.05 2kfbA9 CYS 42 HA -0.07 0.27 0.87 -0.75 4.58 4.90 2kfbA9 CYS 42 HB2 -0.11 0.00 0.01 -0.04 2.97 2.84 2kfbA9 CYS 42 HB3 -0.32 0.10 0.01 -0.04 2.97 2.72 2kfbA9 TRP 43 H -0.05 0.51 0.21 -0.55 7.97 8.09 2kfbA9 TRP 43 HA -0.05 0.17 0.94 -0.75 4.62 4.92 2kfbA9 TRP 43 HB2 -0.12 -0.02 -0.10 -0.04 3.23 2.94 2kfbA9 TRP 43 HB3 -0.07 0.04 -0.13 -0.04 3.23 3.02 2kfbA9 TRP 43 HD1 -0.06 0.05 -0.64 -0.04 7.22 6.53 2kfbA9 TRP 43 HE1 0.00 -0.08 -0.08 -0.04 10.20 10.00 2kfbA9 TRP 43 HE3 0.03 0.04 -0.29 -0.04 7.59 7.32 2kfbA9 TRP 43 HZ2 0.02 0.05 -0.56 -0.04 7.44 6.91 2kfbA9 TRP 43 HZ3 0.08 0.10 -0.36 -0.04 7.13 6.91 2kfbA9 TRP 43 HH2 0.04 -0.20 -0.65 -0.04 7.19 6.35 2kfbA9 MET 44 H 0.17 0.55 0.28 -0.55 8.47 8.93 2kfbA9 MET 44 HA 0.01 0.42 1.01 -0.75 4.52 5.21 2kfbA9 MET 44 HB2 0.10 -0.04 -0.16 -0.04 2.15 2.01 2kfbA9 MET 44 HB3 0.20 -0.04 0.03 -0.04 2.03 2.19 2kfbA9 MET 44 HG2 -0.10 -0.03 -0.15 -0.04 2.63 2.31 2kfbA9 MET 44 HG3 -0.39 0.04 -0.16 -0.04 2.56 2.01 2kfbA9 MET 44 HE3 0.06 -0.02 -0.26 -0.04 2.10 1.84 2kfbA9 LEU 45 H -0.06 0.40 0.27 -0.55 8.37 8.42 2kfbA9 LEU 45 HA 0.18 0.20 1.04 -0.75 4.35 5.02 2kfbA9 LEU 45 HB2 -0.06 -0.02 -0.05 -0.04 1.64 1.46 2kfbA9 LEU 45 HB3 -0.10 0.08 0.02 -0.04 1.64 1.60 2kfbA9 LEU 45 HG -0.30 0.11 -0.00 -0.04 1.64 1.41 2kfbA9 LEU 45 HD13 -1.18 0.01 -0.16 -0.04 0.93 -0.44 2kfbA9 LEU 45 HD23 -0.04 -0.01 -0.42 -0.04 0.89 0.38 2kfbA9 TYR 46 H 0.37 0.52 0.19 -0.55 8.29 8.82 2kfbA9 TYR 46 HA 0.09 0.33 1.02 -0.75 4.56 5.24 2kfbA9 TYR 46 HB2 0.10 0.09 0.01 -0.04 3.06 3.23 2kfbA9 TYR 46 HB3 0.08 0.12 0.03 -0.04 2.98 3.18 2kfbA9 TYR 46 HD2 0.16 0.06 -0.29 -0.04 7.15 7.03 2kfbA9 TYR 46 HE2 0.13 0.02 -0.21 -0.04 6.85 6.74 2kfbA9 GLU 47 H 0.17 0.60 0.28 -0.55 8.60 9.11 2kfbA9 GLU 47 HA 0.20 -0.06 0.44 -0.75 4.29 4.12 2kfbA9 GLU 47 HB2 0.13 -0.01 0.08 -0.04 2.09 2.26 2kfbA9 GLU 47 HB3 0.26 0.01 0.18 -0.04 1.99 2.40 2kfbA9 GLU 47 HG2 0.10 0.32 0.39 -0.04 2.34 3.10 2kfbA9 GLU 47 HG3 0.13 0.07 0.22 -0.04 2.34 2.72 2kfbA9 GLN 48 H 0.17 0.25 -0.24 -0.55 8.47 8.10 2kfbA9 GLN 48 HA 0.06 0.16 0.81 -0.75 4.36 4.63 2kfbA9 GLN 48 HB2 0.07 0.02 -0.17 -0.04 2.15 2.02 2kfbA9 GLN 48 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2kfbA9 GLN 48 HG2 0.08 -0.06 -0.29 -0.04 2.40 2.09 2kfbA9 GLN 48 HG3 0.09 -0.04 -0.19 -0.04 2.39 2.21 2kfbA9 GLN 48 HE21 0.04 -0.05 -0.12 -0.04 6.97 6.80 2kfbA9 GLN 48 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 2kfbA9 PRO 49 HA -0.02 0.07 0.13 -0.51 4.44 4.11 2kfbA9 PRO 49 HB2 -0.07 0.03 0.06 -0.04 2.28 2.26 2kfbA9 PRO 49 HB3 -0.04 -0.01 0.22 -0.04 2.02 2.15 2kfbA9 PRO 49 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 2kfbA9 PRO 49 HG3 -0.02 0.03 0.10 -0.04 2.03 2.09 2kfbA9 PRO 49 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 2kfbA9 PRO 49 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2kfbA9 ASN 50 H -0.18 0.43 0.34 -0.55 8.53 8.57 2kfbA9 ASN 50 HA -0.73 -0.07 0.48 -0.75 4.76 3.69 2kfbA9 ASN 50 HB2 -0.25 0.20 0.34 -0.04 2.88 3.14 2kfbA9 ASN 50 HB3 -0.45 -0.01 0.16 -0.04 2.79 2.45 2kfbA9 ASN 50 HD21 -0.10 -0.02 -0.06 -0.04 7.03 6.81 2kfbA9 ASN 50 HD22 -0.12 0.00 -0.03 -0.04 7.74 7.55 2kfbA9 TYR 51 H -0.38 0.16 0.05 -0.55 8.29 7.57 2kfbA9 TYR 51 HA -1.38 0.16 0.67 -0.75 4.56 3.26 2kfbA9 TYR 51 HB2 -0.27 -0.01 0.17 -0.04 3.06 2.91 2kfbA9 TYR 51 HB3 -0.78 0.01 0.03 -0.04 2.98 2.19 2kfbA9 TYR 51 HD2 -0.42 0.03 -0.06 -0.04 7.15 6.66 2kfbA9 TYR 51 HE2 -0.03 0.04 -0.13 -0.04 6.85 6.69 2kfbA9 SER 52 H 0.07 0.35 -0.07 -0.55 8.46 8.26 2kfbA9 SER 52 HA 0.15 0.17 0.61 -0.75 4.49 4.67 2kfbA9 SER 52 HB2 0.01 0.03 -0.27 -0.04 3.95 3.68 2kfbA9 SER 52 HB3 0.04 -0.00 -0.12 -0.04 3.93 3.81 2kfbA9 GLY 53 H 0.10 0.15 0.14 -0.55 8.43 8.27 2kfbA9 GLY 53 HA2 0.07 0.04 0.35 -0.51 4.01 3.96 2kfbA9 GLY 53 HA3 0.10 0.01 0.64 -0.51 4.01 4.25 2kfbA9 LEU 54 H 0.05 0.04 0.24 -0.55 8.37 8.15 2kfbA9 LEU 54 HA -0.06 0.14 0.62 -0.75 4.35 4.30 2kfbA9 LEU 54 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2kfbA9 LEU 54 HB3 -0.00 -0.08 0.16 -0.04 1.64 1.68 2kfbA9 LEU 54 HG -0.84 0.13 -0.17 -0.04 1.64 0.71 2kfbA9 LEU 54 HD13 -0.10 -0.04 0.18 -0.04 0.93 0.94 2kfbA9 LEU 54 HD23 0.17 -0.01 0.05 -0.04 0.89 1.06 2kfbA9 GLN 55 H -0.33 0.18 0.29 -0.55 8.47 8.07 2kfbA9 GLN 55 HA -0.68 0.43 1.04 -0.75 4.36 4.40 2kfbA9 GLN 55 HB2 -0.50 -0.06 -0.06 -0.04 2.15 1.49 2kfbA9 GLN 55 HB3 -0.63 0.04 -0.12 -0.04 2.02 1.26 2kfbA9 GLN 55 HG2 -0.13 -0.07 0.26 -0.04 2.40 2.42 2kfbA9 GLN 55 HG3 -0.23 0.00 -0.03 -0.04 2.39 2.09 2kfbA9 GLN 55 HE21 0.17 0.10 0.10 -0.04 6.97 7.31 2kfbA9 GLN 55 HE22 0.23 -0.02 0.11 -0.04 7.69 7.97 2kfbA9 TYR 56 H -0.26 0.36 0.25 -0.55 8.29 8.09 2kfbA9 TYR 56 HA 0.01 0.17 0.94 -0.75 4.56 4.92 2kfbA9 TYR 56 HB2 -0.36 -0.11 0.02 -0.04 3.06 2.57 2kfbA9 TYR 56 HB3 0.13 0.37 -0.02 -0.04 2.98 3.42 2kfbA9 TYR 56 HD2 0.02 0.13 -0.20 -0.04 7.15 7.06 2kfbA9 TYR 56 HE2 0.09 -0.07 -0.08 -0.04 6.85 6.74 2kfbA9 PHE 57 H 0.21 0.18 0.07 -0.55 8.34 8.25 2kfbA9 PHE 57 HA -0.02 0.10 0.66 -0.75 4.62 4.61 2kfbA9 PHE 57 HB2 -0.04 -0.05 -0.05 -0.04 3.15 2.96 2kfbA9 PHE 57 HB3 0.09 0.03 0.03 -0.04 3.06 3.17 2kfbA9 PHE 57 HD2 -0.00 -0.01 -0.19 -0.04 7.28 7.03 2kfbA9 PHE 57 HE2 -0.08 -0.02 -0.18 -0.04 7.38 7.06 2kfbA9 PHE 57 HZ -0.12 -0.09 -0.13 -0.04 7.32 6.95 2kfbA9 LEU 58 H -0.45 0.60 0.37 -0.55 8.37 8.34 2kfbA9 LEU 58 HA -0.17 0.13 0.80 -0.75 4.35 4.36 2kfbA9 LEU 58 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 2kfbA9 LEU 58 HB3 0.00 -0.03 -0.16 -0.04 1.64 1.41 2kfbA9 LEU 58 HG -0.28 -0.06 -0.20 -0.04 1.64 1.05 2kfbA9 LEU 58 HD13 -0.18 0.01 -0.13 -0.04 0.93 0.59 2kfbA9 LEU 58 HD23 -0.30 0.13 -0.51 -0.04 0.89 0.17 2kfbA9 ARG 59 H 0.05 0.25 0.08 -0.55 8.46 8.29 2kfbA9 ARG 59 HA -0.13 0.13 0.87 -0.75 4.34 4.45 2kfbA9 ARG 59 HB2 0.08 0.08 -0.06 -0.04 1.90 1.96 2kfbA9 ARG 59 HB3 0.00 0.02 0.02 -0.04 1.80 1.80 2kfbA9 ARG 59 HG2 -0.40 0.02 -0.53 -0.04 1.67 0.73 2kfbA9 ARG 59 HG3 -0.02 0.03 -0.27 -0.04 1.67 1.38 2kfbA9 ARG 59 HD2 0.15 0.03 -0.09 -0.04 3.22 3.27 2kfbA9 ARG 59 HD3 0.34 -0.02 -0.15 -0.04 3.22 3.34 2kfbA9 ARG 60 H 0.03 0.10 0.03 -0.55 8.46 8.08 2kfbA9 ARG 60 HA 0.05 -0.05 0.16 -0.75 4.34 3.75 2kfbA9 ARG 60 HB2 0.02 0.08 -0.07 -0.04 1.90 1.90 2kfbA9 ARG 60 HB3 0.06 -0.08 0.00 -0.04 1.80 1.75 2kfbA9 ARG 60 HG2 0.02 -0.09 0.12 -0.04 1.67 1.67 2kfbA9 ARG 60 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2kfbA9 ARG 60 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2kfbA9 ARG 60 HD3 0.05 0.02 0.15 -0.04 3.22 3.39 2kfbA9 GLY 61 H -0.04 0.31 0.30 -0.55 8.43 8.45 2kfbA9 GLY 61 HA2 -0.14 -0.00 0.35 -0.51 4.01 3.71 2kfbA9 GLY 61 HA3 -0.24 0.17 0.67 -0.51 4.01 4.10 2kfbA9 ASP 62 H -0.34 0.19 0.21 -0.55 8.40 7.91 2kfbA9 ASP 62 HA -0.19 0.12 1.08 -0.75 4.63 4.88 2kfbA9 ASP 62 HB2 -0.14 -0.01 0.15 -0.04 2.71 2.67 2kfbA9 ASP 62 HB3 -0.11 0.01 -0.01 -0.04 2.70 2.56 2kfbA9 TYR 63 H 0.24 0.70 0.37 -0.55 8.29 9.05 2kfbA9 TYR 63 HA 0.09 0.10 0.96 -0.75 4.56 4.95 2kfbA9 TYR 63 HB2 0.37 -0.02 0.22 -0.04 3.06 3.59 2kfbA9 TYR 63 HB3 0.11 0.07 0.07 -0.04 2.98 3.18 2kfbA9 TYR 63 HD2 0.14 -0.03 -0.13 -0.04 7.15 7.08 2kfbA9 TYR 63 HE2 0.07 0.04 -0.14 -0.04 6.85 6.78 2kfbA9 ALA 64 H 0.04 0.24 0.16 -0.55 8.40 8.29 2kfbA9 ALA 64 HA -1.24 0.11 0.63 -0.75 4.34 3.09 2kfbA9 ALA 64 HB3 -0.21 0.00 0.11 -0.04 1.41 1.27 2kfbA9 ASP 65 H -0.17 0.12 -0.10 -0.55 8.40 7.71 2kfbA9 ASP 65 HA -0.37 0.38 0.87 -0.75 4.63 4.75 2kfbA9 ASP 65 HB2 -0.31 -0.02 -0.02 -0.04 2.71 2.32 2kfbA9 ASP 65 HB3 -0.56 -0.07 0.05 -0.04 2.70 2.08 2kfbA9 HIS 66 H -0.83 0.27 0.22 -0.55 8.41 7.53 2kfbA9 HIS 66 HA -3.62 0.11 0.35 -0.75 4.63 0.71 2kfbA9 HIS 66 HB2 -0.57 -0.01 -0.09 -0.04 3.26 2.55 2kfbA9 HIS 66 HB3 -0.37 0.18 0.04 -0.04 3.20 3.01 2kfbA9 HIS 66 HD2 -0.16 0.04 0.17 -0.04 6.97 6.98 2kfbA9 HIS 66 HE1 -0.12 0.05 0.00 -0.04 7.75 7.64 2kfbA9 GLN 67 H -1.36 0.12 -0.06 -0.55 8.47 6.62 2kfbA9 GLN 67 HA -0.24 0.20 0.21 -0.75 4.36 3.77 2kfbA9 GLN 67 HB2 -0.21 0.05 -0.00 -0.04 2.15 1.94 2kfbA9 GLN 67 HB3 -0.22 0.08 0.06 -0.04 2.02 1.90 2kfbA9 GLN 67 HG2 -0.85 -0.06 0.04 -0.04 2.40 1.49 2kfbA9 GLN 67 HG3 -0.45 -0.02 -0.21 -0.04 2.39 1.66 2kfbA9 GLN 67 HE21 -0.32 -0.03 0.02 -0.04 6.97 6.60 2kfbA9 GLN 67 HE22 -0.16 0.02 -0.01 -0.04 7.69 7.51 2kfbA9 GLN 68 H -0.70 0.09 -1.50 -0.55 8.47 5.81 2kfbA9 GLN 68 HA -0.13 0.15 0.64 -0.75 4.36 4.26 2kfbA9 GLN 68 HB2 -0.13 0.10 0.09 -0.04 2.15 2.18 2kfbA9 GLN 68 HB3 0.12 0.01 0.09 -0.04 2.02 2.20 2kfbA9 GLN 68 HG2 -0.34 -0.18 -0.19 -0.04 2.40 1.66 2kfbA9 GLN 68 HG3 -0.11 -0.28 0.14 -0.04 2.39 2.10 2kfbA9 GLN 68 HE21 -0.14 -0.08 -0.03 -0.04 6.97 6.67 2kfbA9 GLN 68 HE22 -0.08 0.04 -0.02 -0.04 7.69 7.59 2kfbA9 TRP 69 H -0.82 0.51 0.05 -0.55 7.97 7.16 2kfbA9 TRP 69 HA -0.21 0.23 0.70 -0.75 4.62 4.58 2kfbA9 TRP 69 HB2 -0.20 0.05 0.02 -0.04 3.23 3.06 2kfbA9 TRP 69 HB3 -0.59 -0.03 -0.02 -0.04 3.23 2.55 2kfbA9 TRP 69 HD1 -0.23 -0.02 -0.61 -0.04 7.22 6.32 2kfbA9 TRP 69 HE1 -0.70 -0.07 -0.15 -0.04 10.20 9.24 2kfbA9 TRP 69 HE3 -0.24 -0.02 -0.12 -0.04 7.59 7.18 2kfbA9 TRP 69 HZ2 -0.09 0.15 -0.09 -0.04 7.44 7.37 2kfbA9 TRP 69 HZ3 0.06 -0.13 -0.48 -0.04 7.13 6.54 2kfbA9 TRP 69 HH2 0.03 0.20 -0.45 -0.04 7.19 6.93 2kfbA9 MET 70 H -0.08 0.22 -0.79 -0.55 8.47 7.27 2kfbA9 MET 70 HA 0.09 0.07 0.13 -0.75 4.52 4.05 2kfbA9 MET 70 HB2 0.41 0.17 0.31 -0.04 2.15 3.00 2kfbA9 MET 70 HB3 0.23 -0.04 0.13 -0.04 2.03 2.32 2kfbA9 MET 70 HG2 0.14 0.02 -0.14 -0.04 2.63 2.61 2kfbA9 MET 70 HG3 0.20 -0.02 -0.72 -0.04 2.56 1.98 2kfbA9 MET 70 HE3 0.19 -0.06 -0.06 -0.04 2.10 2.13 2kfbA9 GLY 71 H -0.43 0.24 -0.45 -0.55 8.43 7.25 2kfbA9 GLY 71 HA2 -0.42 0.01 0.16 -0.51 4.01 3.25 2kfbA9 GLY 71 HA3 -0.13 -0.01 -0.04 -0.51 4.01 3.32 2kfbA9 LEU 72 H 0.39 0.18 0.23 -0.55 8.37 8.62 2kfbA9 LEU 72 HA 0.09 0.09 0.44 -0.75 4.35 4.22 2kfbA9 LEU 72 HB2 0.22 -0.08 0.09 -0.04 1.64 1.83 2kfbA9 LEU 72 HB3 0.12 -0.02 0.05 -0.04 1.64 1.74 2kfbA9 LEU 72 HG 0.33 0.19 0.16 -0.04 1.64 2.28 2kfbA9 LEU 72 HD13 0.12 -0.02 0.02 -0.04 0.93 1.00 2kfbA9 LEU 72 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.83 2kfbA9 SER 73 H 0.16 0.07 -0.09 -0.55 8.46 8.05 2kfbA9 SER 73 HA -0.01 0.20 0.88 -0.75 4.49 4.80 2kfbA9 SER 73 HB2 0.08 0.04 -0.03 -0.04 3.95 4.00 2kfbA9 SER 73 HB3 0.14 -0.05 0.13 -0.04 3.93 4.11 2kfbA9 ASP 74 H -0.20 0.20 -0.01 -0.55 8.40 7.84 2kfbA9 ASP 74 HA -0.46 0.08 0.30 -0.75 4.63 3.80 2kfbA9 ASP 74 HB2 -0.38 0.02 0.14 -0.04 2.71 2.44 2kfbA9 ASP 74 HB3 -0.87 -0.04 0.09 -0.04 2.70 1.84 2kfbA9 SER 75 H -0.00 0.79 -0.23 -0.55 8.46 8.47 2kfbA9 SER 75 HA 0.02 0.22 0.82 -0.75 4.49 4.80 2kfbA9 SER 75 HB2 0.07 -0.07 0.14 -0.04 3.95 4.05 2kfbA9 SER 75 HB3 0.05 0.07 0.09 -0.04 3.93 4.09 2kfbA9 VAL 76 H 0.09 0.09 0.09 -0.55 8.24 7.95 2kfbA9 VAL 76 HA 0.12 0.07 0.25 -0.75 4.13 3.82 2kfbA9 VAL 76 HB 0.06 0.25 0.38 -0.04 2.12 2.77 2kfbA9 VAL 76 HG13 0.00 -0.06 -0.15 -0.04 0.97 0.72 2kfbA9 VAL 76 HG23 0.05 -0.01 -0.36 -0.04 0.95 0.59 2kfbA9 ARG 77 H 0.10 0.47 -0.01 -0.55 8.46 8.46 2kfbA9 ARG 77 HA 0.02 0.22 0.74 -0.75 4.34 4.56 2kfbA9 ARG 77 HB2 0.03 0.09 -0.10 -0.04 1.90 1.88 2kfbA9 ARG 77 HB3 -0.01 -0.16 0.17 -0.04 1.80 1.76 2kfbA9 ARG 77 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 2kfbA9 ARG 77 HG3 0.03 0.04 -0.38 -0.04 1.67 1.32 2kfbA9 ARG 77 HD2 -0.01 -0.09 0.06 -0.04 3.22 3.14 2kfbA9 ARG 77 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 2kfbA9 SER 78 H 0.12 0.31 0.01 -0.55 8.46 8.35 2kfbA9 SER 78 HA 0.13 -0.06 0.22 -0.75 4.49 4.03 2kfbA9 SER 78 HB2 -0.01 0.29 0.18 -0.04 3.95 4.37 2kfbA9 SER 78 HB3 -0.02 0.04 -0.09 -0.04 3.93 3.81 2kfbA9 CYS 79 H 0.28 0.32 0.11 -0.55 8.50 8.67 2kfbA9 CYS 79 HA 0.39 0.21 0.88 -0.75 4.58 5.31 2kfbA9 CYS 79 HB2 0.37 0.04 -0.03 -0.04 2.97 3.31 2kfbA9 CYS 79 HB3 0.19 0.02 -0.30 -0.04 2.97 2.84 2kfbA9 ARG 80 H 0.39 0.71 0.37 -0.55 8.46 9.37 2kfbA9 ARG 80 HA 0.19 -0.01 1.02 -0.75 4.34 4.79 2kfbA9 ARG 80 HB2 -0.21 0.00 0.06 -0.04 1.90 1.71 2kfbA9 ARG 80 HB3 0.16 0.06 -0.06 -0.04 1.80 1.92 2kfbA9 ARG 80 HG2 0.12 -0.08 -0.06 -0.04 1.67 1.61 2kfbA9 ARG 80 HG3 -0.10 0.07 -0.55 -0.04 1.67 1.04 2kfbA9 ARG 80 HD2 -0.03 0.03 -0.10 -0.04 3.22 3.09 2kfbA9 ARG 80 HD3 0.07 -0.04 -0.15 -0.04 3.22 3.06 2kfbA9 LEU 81 H -0.19 0.10 0.10 -0.55 8.37 7.83 2kfbA9 LEU 81 HA -1.16 0.18 0.81 -0.75 4.35 3.42 2kfbA9 LEU 81 HB2 -1.53 0.02 -0.21 -0.04 1.64 -0.11 2kfbA9 LEU 81 HB3 -0.42 -0.07 0.02 -0.04 1.64 1.13 2kfbA9 LEU 81 HG -0.42 0.01 -0.49 -0.04 1.64 0.70 2kfbA9 LEU 81 HD13 -1.35 -0.01 0.03 -0.04 0.93 -0.45 2kfbA9 LEU 81 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 2kfbA9 ILE 82 H -0.53 0.42 0.19 -0.55 8.25 7.77 2kfbA9 ILE 82 HA -0.16 0.15 0.68 -0.75 4.18 4.10 2kfbA9 ILE 82 HB -0.15 -0.04 0.05 -0.04 1.89 1.71 2kfbA9 ILE 82 HG12 -0.05 0.01 -0.23 -0.04 1.49 1.18 2kfbA9 ILE 82 HG13 -0.20 0.04 -0.12 -0.04 1.21 0.89 2kfbA9 ILE 82 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.78 2kfbA9 ILE 82 HD13 0.14 -0.02 -0.27 -0.04 0.88 0.69 2kfbA9 PRO 83 HA -0.05 -0.07 0.37 -0.51 4.44 4.17 2kfbA9 PRO 83 HB2 0.00 0.09 0.06 -0.04 2.28 2.39 2kfbA9 PRO 83 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2kfbA9 PRO 83 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 2kfbA9 PRO 83 HG3 -0.05 0.02 0.12 -0.04 2.03 2.07 2kfbA9 PRO 83 HD2 -0.07 0.06 0.22 -0.04 3.68 3.85 2kfbA9 PRO 83 HD3 -0.12 0.38 0.33 -0.04 3.65 4.20 2kfbA9 HIS 84 H 0.18 0.00 0.19 -0.55 8.41 8.23 2kfbA9 HIS 84 HA 0.07 0.16 0.54 -0.75 4.63 4.65 2kfbA9 HIS 84 HB2 0.05 -0.01 0.11 -0.04 3.26 3.37 2kfbA9 HIS 84 HB3 0.16 -0.04 0.18 -0.04 3.20 3.45 2kfbA9 HIS 84 HD2 0.28 -0.04 0.09 -0.04 6.97 7.25 2kfbA9 HIS 84 HE1 0.04 -0.00 -0.25 -0.04 7.75 7.49 2kfbA9 SER 85 H 0.39 0.21 0.21 -0.55 8.46 8.71 2kfbA9 SER 85 HA 0.13 0.02 0.54 -0.75 4.49 4.43 2kfbA9 SER 85 HB2 0.12 0.14 -0.27 -0.04 3.95 3.90 2kfbA9 SER 85 HB3 0.28 0.04 -0.10 -0.04 3.93 4.11 2kfbA9 GLY 86 H 0.04 0.10 0.13 -0.55 8.43 8.16 2kfbA9 GLY 86 HA2 0.05 0.13 0.69 -0.51 4.01 4.37 2kfbA9 GLY 86 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.83 2kfbA9 SER 87 H -0.10 0.02 0.13 -0.55 8.46 7.97 2kfbA9 SER 87 HA -0.34 0.18 0.65 -0.75 4.49 4.23 2kfbA9 SER 87 HB2 -0.03 -0.02 -0.01 -0.04 3.95 3.85 2kfbA9 SER 87 HB3 -0.04 0.05 0.03 -0.04 3.93 3.93 2kfbA9 HIS 88 H -0.11 0.22 0.10 -0.55 8.41 8.08 2kfbA9 HIS 88 HA 0.18 0.21 0.70 -0.75 4.63 4.97 2kfbA9 HIS 88 HB2 0.02 0.04 -0.01 -0.04 3.26 3.26 2kfbA9 HIS 88 HB3 -0.30 0.02 -0.14 -0.04 3.20 2.73 2kfbA9 HIS 88 HD2 -0.07 -0.01 -0.38 -0.04 6.97 6.47 2kfbA9 HIS 88 HE1 0.08 -0.05 -0.05 -0.04 7.75 7.69 2kfbA9 ARG 89 H 0.52 0.37 0.13 -0.55 8.46 8.93 2kfbA9 ARG 89 HA 0.34 0.32 0.89 -0.75 4.34 5.13 2kfbA9 ARG 89 HB2 0.14 0.04 -0.18 -0.04 1.90 1.86 2kfbA9 ARG 89 HB3 0.13 -0.10 0.02 -0.04 1.80 1.81 2kfbA9 ARG 89 HG2 0.00 -0.03 -0.19 -0.04 1.67 1.42 2kfbA9 ARG 89 HG3 0.05 0.09 0.09 -0.04 1.67 1.85 2kfbA9 ARG 89 HD2 0.01 0.01 -0.06 -0.04 3.22 3.13 2kfbA9 ARG 89 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 2kfbA9 ILE 90 H -0.19 0.54 0.33 -0.55 8.25 8.38 2kfbA9 ILE 90 HA -0.29 0.23 0.86 -0.75 4.18 4.22 2kfbA9 ILE 90 HB -1.97 0.08 -0.26 -0.04 1.89 -0.29 2kfbA9 ILE 90 HG12 -0.50 -0.07 -0.28 -0.04 1.49 0.59 2kfbA9 ILE 90 HG13 -0.44 0.17 -0.19 -0.04 1.21 0.71 2kfbA9 ILE 90 HG23 -1.67 0.01 -0.16 -0.04 0.93 -0.94 2kfbA9 ILE 90 HD13 -0.79 -0.00 -0.24 -0.04 0.88 -0.20 2kfbA9 ARG 91 H -0.19 0.52 0.24 -0.55 8.46 8.48 2kfbA9 ARG 91 HA -0.26 0.30 1.11 -0.75 4.34 4.74 2kfbA9 ARG 91 HB2 -0.25 0.05 -0.05 -0.04 1.90 1.62 2kfbA9 ARG 91 HB3 -0.14 -0.00 -0.07 -0.04 1.80 1.54 2kfbA9 ARG 91 HG2 -0.04 0.04 0.11 -0.04 1.67 1.74 2kfbA9 ARG 91 HG3 0.13 -0.13 0.26 -0.04 1.67 1.89 2kfbA9 ARG 91 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 2kfbA9 ARG 91 HD3 0.20 0.03 -0.04 -0.04 3.22 3.37 2kfbA9 LEU 92 H -0.25 0.35 0.20 -0.55 8.37 8.12 2kfbA9 LEU 92 HA -0.02 0.02 0.73 -0.75 4.35 4.32 2kfbA9 LEU 92 HB2 -0.35 -0.01 -0.00 -0.04 1.64 1.24 2kfbA9 LEU 92 HB3 -0.11 0.06 -0.01 -0.04 1.64 1.54 2kfbA9 LEU 92 HG -0.11 0.00 -0.03 -0.04 1.64 1.47 2kfbA9 LEU 92 HD13 -0.12 0.00 -0.15 -0.04 0.93 0.62 2kfbA9 LEU 92 HD23 -0.21 -0.02 -0.21 -0.04 0.89 0.40 2kfbA9 TYR 93 H 0.22 0.77 0.34 -0.55 8.29 9.07 2kfbA9 TYR 93 HA -0.01 0.17 0.85 -0.75 4.56 4.82 2kfbA9 TYR 93 HB2 0.14 -0.09 -0.17 -0.04 3.06 2.89 2kfbA9 TYR 93 HB3 0.08 0.14 -0.23 -0.04 2.98 2.93 2kfbA9 TYR 93 HD2 0.06 0.05 -0.33 -0.04 7.15 6.88 2kfbA9 TYR 93 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.74 2kfbA9 GLU 94 H 0.09 0.70 0.13 -0.55 8.60 8.97 2kfbA9 GLU 94 HA 0.09 0.06 0.46 -0.75 4.29 4.15 2kfbA9 GLU 94 HB2 -0.20 0.19 0.25 -0.04 2.09 2.29 2kfbA9 GLU 94 HB3 -0.31 -0.06 0.12 -0.04 1.99 1.70 2kfbA9 GLU 94 HG2 -0.61 0.03 0.03 -0.04 2.34 1.76 2kfbA9 GLU 94 HG3 -2.68 -0.11 0.08 -0.04 2.34 -0.41 2kfbA9 ARG 95 H 0.02 0.53 0.17 -0.55 8.46 8.62 2kfbA9 ARG 95 HA -0.06 0.07 0.70 -0.75 4.34 4.29 2kfbA9 ARG 95 HB2 -0.03 0.06 -0.14 -0.04 1.90 1.75 2kfbA9 ARG 95 HB3 -0.08 -0.11 0.09 -0.04 1.80 1.67 2kfbA9 ARG 95 HG2 -0.09 -0.05 -0.02 -0.04 1.67 1.47 2kfbA9 ARG 95 HG3 -0.07 -0.03 -0.10 -0.04 1.67 1.43 2kfbA9 ARG 95 HD2 -0.15 0.02 -0.42 -0.04 3.22 2.64 2kfbA9 ARG 95 HD3 -0.11 -0.02 -0.07 -0.04 3.22 2.97 2kfbA9 GLU 96 H -0.05 0.02 0.14 -0.55 8.60 8.16 2kfbA9 GLU 96 HA 0.00 0.37 0.50 -0.75 4.29 4.41 2kfbA9 GLU 96 HB2 -0.08 -0.08 0.13 -0.04 2.09 2.03 2kfbA9 GLU 96 HB3 -0.08 0.06 0.30 -0.04 1.99 2.23 2kfbA9 GLU 96 HG2 0.05 0.11 0.33 -0.04 2.34 2.79 2kfbA9 GLU 96 HG3 0.01 -0.09 0.19 -0.04 2.34 2.40 2kfbA9 ASP 97 H -0.24 0.48 0.40 -0.55 8.40 8.49 2kfbA9 ASP 97 HA -1.18 -0.02 0.38 -0.75 4.63 3.06 2kfbA9 ASP 97 HB2 -0.30 -0.04 0.01 -0.04 2.71 2.34 2kfbA9 ASP 97 HB3 -0.28 0.11 -0.08 -0.04 2.70 2.41 2kfbA9 TYR 98 H -0.32 0.07 -0.30 -0.55 8.29 7.19 2kfbA9 TYR 98 HA -0.70 0.02 0.12 -0.75 4.56 3.25 2kfbA9 TYR 98 HB2 -0.51 0.05 0.12 -0.04 3.06 2.68 2kfbA9 TYR 98 HB3 -1.76 -0.02 -0.00 -0.04 2.98 1.15 2kfbA9 TYR 98 HD2 -0.22 0.07 -0.09 -0.04 7.15 6.87 2kfbA9 TYR 98 HE2 -0.06 0.02 -0.23 -0.04 6.85 6.55 2kfbA9 ARG 99 H -0.06 0.41 -0.62 -0.55 8.46 7.64 2kfbA9 ARG 99 HA 0.05 0.15 0.78 -0.75 4.34 4.56 2kfbA9 ARG 99 HB2 -0.06 0.13 -0.06 -0.04 1.90 1.87 2kfbA9 ARG 99 HB3 -0.02 -0.12 -0.02 -0.04 1.80 1.59 2kfbA9 ARG 99 HG2 -0.03 -0.05 -0.03 -0.04 1.67 1.51 2kfbA9 ARG 99 HG3 -0.13 0.26 -0.21 -0.04 1.67 1.55 2kfbA9 ARG 99 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.03 2kfbA9 ARG 99 HD3 -0.09 -0.01 -0.09 -0.04 3.22 2.99 2kfbA9 GLY 100 H 0.05 0.13 0.13 -0.55 8.43 8.20 2kfbA9 GLY 100 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2kfbA9 GLY 100 HA3 -0.03 0.03 0.70 -0.51 4.01 4.19 2kfbA9 GLN 101 H -0.10 0.05 0.18 -0.55 8.47 8.06 2kfbA9 GLN 101 HA 0.08 0.07 0.45 -0.75 4.36 4.21 2kfbA9 GLN 101 HB2 0.16 -0.01 0.16 -0.04 2.15 2.41 2kfbA9 GLN 101 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2kfbA9 GLN 101 HG2 0.34 -0.04 -0.00 -0.04 2.40 2.66 2kfbA9 GLN 101 HG3 0.34 0.13 -0.06 -0.04 2.39 2.77 2kfbA9 GLN 101 HE21 0.11 0.20 0.14 -0.04 6.97 7.37 2kfbA9 GLN 101 HE22 0.07 -0.01 0.07 -0.04 7.69 7.79 2kfbA9 MET 102 H 0.05 0.16 0.23 -0.55 8.47 8.36 2kfbA9 MET 102 HA -0.34 0.28 0.99 -0.75 4.52 4.69 2kfbA9 MET 102 HB2 -0.42 0.09 -0.18 -0.04 2.15 1.60 2kfbA9 MET 102 HB3 -0.26 -0.06 -0.02 -0.04 2.03 1.65 2kfbA9 MET 102 HG2 -0.74 0.01 -0.10 -0.04 2.63 1.77 2kfbA9 MET 102 HG3 -2.70 0.01 -0.26 -0.04 2.56 -0.43 2kfbA9 MET 102 HE3 -0.23 -0.01 -0.33 -0.04 2.10 1.49 2kfbA9 ILE 103 H -0.52 0.65 0.23 -0.55 8.25 8.07 2kfbA9 ILE 103 HA -0.26 0.12 0.81 -0.75 4.18 4.10 2kfbA9 ILE 103 HB -0.03 0.04 -0.16 -0.04 1.89 1.71 2kfbA9 ILE 103 HG12 -1.35 -0.04 -0.34 -0.04 1.49 -0.29 2kfbA9 ILE 103 HG13 -0.46 -0.02 0.09 -0.04 1.21 0.77 2kfbA9 ILE 103 HG23 -0.90 -0.02 -0.10 -0.04 0.93 -0.13 2kfbA9 ILE 103 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 2kfbA9 GLU 104 H -0.40 0.20 0.18 -0.55 8.60 8.03 2kfbA9 GLU 104 HA -0.33 0.29 1.18 -0.75 4.29 4.67 2kfbA9 GLU 104 HB2 -0.19 -0.03 -0.01 -0.04 2.09 1.81 2kfbA9 GLU 104 HB3 -0.19 -0.02 0.10 -0.04 1.99 1.83 2kfbA9 GLU 104 HG2 -0.11 0.06 -0.12 -0.04 2.34 2.13 2kfbA9 GLU 104 HG3 -0.15 0.08 -0.02 -0.04 2.34 2.21 2kfbA9 PHE 105 H -0.19 0.64 0.39 -0.55 8.34 8.62 2kfbA9 PHE 105 HA 0.00 0.16 0.88 -0.75 4.62 4.91 2kfbA9 PHE 105 HB2 -0.32 -0.00 -0.00 -0.04 3.15 2.79 2kfbA9 PHE 105 HB3 0.12 -0.01 0.03 -0.04 3.06 3.15 2kfbA9 PHE 105 HD2 -0.12 -0.02 -0.11 -0.04 7.28 6.99 2kfbA9 PHE 105 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.10 2kfbA9 PHE 105 HZ 0.04 -0.01 -0.20 -0.04 7.32 7.11 2kfbA9 THR 106 H 0.35 0.09 0.17 -0.55 8.28 8.35 2kfbA9 THR 106 HA 0.52 0.27 0.71 -0.75 4.39 5.13 2kfbA9 THR 106 HB 0.18 0.01 0.23 -0.04 4.32 4.70 2kfbA9 THR 106 HG23 0.13 0.03 -0.08 -0.04 1.22 1.26 2kfbA9 GLU 107 H 0.43 0.06 0.12 -0.55 8.60 8.66 2kfbA9 GLU 107 HA 0.08 0.16 0.54 -0.75 4.29 4.31 2kfbA9 GLU 107 HB2 0.07 -0.12 0.22 -0.04 2.09 2.23 2kfbA9 GLU 107 HB3 0.12 0.14 -0.07 -0.04 1.99 2.13 2kfbA9 GLU 107 HG2 0.20 -0.19 -0.09 -0.04 2.34 2.22 2kfbA9 GLU 107 HG3 0.16 0.19 -0.19 -0.04 2.34 2.46 2kfbA9 ASP 108 H 0.02 0.14 0.17 -0.55 8.40 8.18 2kfbA9 ASP 108 HA 0.01 0.15 0.65 -0.75 4.63 4.69 2kfbA9 ASP 108 HB2 -0.07 0.01 0.15 -0.04 2.71 2.77 2kfbA9 ASP 108 HB3 0.01 -0.00 0.10 -0.04 2.70 2.77 2kfbA9 CYS 109 H 0.05 0.61 0.25 -0.55 8.50 8.86 2kfbA9 CYS 109 HA 0.01 0.15 0.84 -0.75 4.58 4.82 2kfbA9 CYS 109 HB2 -0.23 -0.08 0.18 -0.04 2.97 2.80 2kfbA9 CYS 109 HB3 -0.17 0.00 -0.05 -0.04 2.97 2.71 2kfbA9 SER 110 H 0.03 0.25 0.04 -0.55 8.46 8.24 2kfbA9 SER 110 HA -0.32 0.04 0.50 -0.75 4.49 3.96 2kfbA9 SER 110 HB2 -0.07 -0.02 0.09 -0.04 3.95 3.92 2kfbA9 SER 110 HB3 0.12 0.06 0.09 -0.04 3.93 4.15 2kfbA9 CYS 111 H -0.04 0.08 -0.24 -0.55 8.50 7.75 2kfbA9 CYS 111 HA -0.08 0.25 0.90 -0.75 4.58 4.90 2kfbA9 CYS 111 HB2 -0.04 0.01 -0.13 -0.04 2.97 2.77 2kfbA9 CYS 111 HB3 -0.01 0.00 0.13 -0.04 2.97 3.06 2kfbA9 LEU 112 H -0.05 0.73 0.17 -0.55 8.37 8.67 2kfbA9 LEU 112 HA 0.03 0.00 0.46 -0.75 4.35 4.09 2kfbA9 LEU 112 HB2 0.00 0.16 -0.09 -0.04 1.64 1.68 2kfbA9 LEU 112 HB3 0.13 0.24 -0.08 -0.04 1.64 1.89 2kfbA9 LEU 112 HG -0.19 -0.06 -0.13 -0.04 1.64 1.22 2kfbA9 LEU 112 HD13 -0.02 0.02 -0.26 -0.04 0.93 0.63 2kfbA9 LEU 112 HD23 0.04 -0.04 -0.03 -0.04 0.89 0.82 2kfbA9 GLN 113 H 0.02 0.12 -0.05 -0.55 8.47 8.02 2kfbA9 GLN 113 HA 0.03 0.33 0.29 -0.75 4.36 4.25 2kfbA9 GLN 113 HB2 0.00 -0.03 -0.09 -0.04 2.15 1.99 2kfbA9 GLN 113 HB3 -0.01 0.03 0.10 -0.04 2.02 2.11 2kfbA9 GLN 113 HG2 -0.00 -0.11 0.12 -0.04 2.40 2.37 2kfbA9 GLN 113 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.41 2kfbA9 GLN 113 HE21 0.01 -0.08 0.24 -0.04 6.97 7.11 2kfbA9 GLN 113 HE22 0.06 0.26 0.17 -0.04 7.69 8.14 2kfbA9 ASP 114 H 0.05 0.06 -1.41 -0.55 8.40 6.55 2kfbA9 ASP 114 HA 0.03 0.13 0.68 -0.75 4.63 4.71 2kfbA9 ASP 114 HB2 0.02 -0.09 -0.02 -0.04 2.71 2.58 2kfbA9 ASP 114 HB3 0.05 0.13 0.06 -0.04 2.70 2.91 2kfbA9 ARG 115 H 0.14 0.48 0.18 -0.55 8.46 8.71 2kfbA9 ARG 115 HA 0.15 0.15 0.87 -0.75 4.34 4.76 2kfbA9 ARG 115 HB2 0.46 -0.04 0.12 -0.04 1.90 2.40 2kfbA9 ARG 115 HB3 0.39 -0.02 0.02 -0.04 1.80 2.16 2kfbA9 ARG 115 HG2 0.16 -0.04 -0.13 -0.04 1.67 1.63 2kfbA9 ARG 115 HG3 0.33 -0.05 -0.02 -0.04 1.67 1.88 2kfbA9 ARG 115 HD2 0.18 -0.01 0.01 -0.04 3.22 3.35 2kfbA9 ARG 115 HD3 0.12 0.14 -0.11 -0.04 3.22 3.34 2kfbA9 PHE 116 H 0.30 0.70 0.18 -0.55 8.34 8.97 2kfbA9 PHE 116 HA 0.13 0.08 0.85 -0.75 4.62 4.92 2kfbA9 PHE 116 HB2 0.34 -0.07 -0.15 -0.04 3.15 3.22 2kfbA9 PHE 116 HB3 0.18 0.08 -0.07 -0.04 3.06 3.20 2kfbA9 PHE 116 HD2 0.16 0.12 -0.16 -0.04 7.28 7.36 2kfbA9 PHE 116 HE2 0.10 0.04 -0.26 -0.04 7.38 7.21 2kfbA9 PHE 116 HZ -0.07 0.04 -0.26 -0.04 7.32 6.99 2kfbA9 ARG 117 H -0.30 0.11 -0.01 -0.55 8.46 7.71 2kfbA9 ARG 117 HA -0.16 0.12 0.30 -0.75 4.34 3.85 2kfbA9 ARG 117 HB2 -0.78 -0.17 0.14 -0.04 1.90 1.05 2kfbA9 ARG 117 HB3 -0.41 0.01 -0.00 -0.04 1.80 1.35 2kfbA9 ARG 117 HG2 -0.19 0.02 0.01 -0.04 1.67 1.47 2kfbA9 ARG 117 HG3 -0.26 -0.02 0.02 -0.04 1.67 1.37 2kfbA9 ARG 117 HD2 -0.11 0.11 -0.08 -0.04 3.22 3.10 2kfbA9 ARG 117 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 2kfbA9 PHE 118 H -0.90 -0.01 -0.04 -0.55 8.34 6.84 2kfbA9 PHE 118 HA -0.09 -0.04 0.33 -0.75 4.62 4.07 2kfbA9 PHE 118 HB2 -0.15 0.05 -0.04 -0.04 3.15 2.97 2kfbA9 PHE 118 HB3 0.04 0.03 0.09 -0.04 3.06 3.19 2kfbA9 PHE 118 HD2 -0.77 0.00 0.02 -0.04 7.28 6.50 2kfbA9 PHE 118 HE2 -0.13 0.01 0.03 -0.04 7.38 7.25 2kfbA9 PHE 118 HZ -0.06 0.00 0.05 -0.04 7.32 7.27 2kfbA9 ASN 119 H 0.14 0.05 0.18 -0.55 8.53 8.36 2kfbA9 ASN 119 HA 0.13 0.31 0.79 -0.75 4.76 5.23 2kfbA9 ASN 119 HB2 0.08 -0.06 0.08 -0.04 2.88 2.94 2kfbA9 ASN 119 HB3 0.08 -0.03 0.17 -0.04 2.79 2.96 2kfbA9 ASN 119 HD21 0.02 -0.05 0.02 -0.04 7.03 6.99 2kfbA9 ASN 119 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 2kfbA9 GLU 120 H 0.27 0.05 -0.14 -0.55 8.60 8.23 2kfbA9 GLU 120 HA 0.18 0.22 0.82 -0.75 4.29 4.77 2kfbA9 GLU 120 HB2 0.24 -0.07 -0.02 -0.04 2.09 2.20 2kfbA9 GLU 120 HB3 0.30 0.06 -0.16 -0.04 1.99 2.15 2kfbA9 GLU 120 HG2 0.15 -0.05 -0.38 -0.04 2.34 2.01 2kfbA9 GLU 120 HG3 0.14 -0.06 -0.55 -0.04 2.34 1.83 2kfbA9 ILE 121 H 0.18 0.69 0.22 -0.55 8.25 8.80 2kfbA9 ILE 121 HA 0.26 0.29 0.93 -0.75 4.18 4.91 2kfbA9 ILE 121 HB 0.16 -0.04 0.06 -0.04 1.89 2.03 2kfbA9 ILE 121 HG12 0.20 -0.03 -0.46 -0.04 1.49 1.16 2kfbA9 ILE 121 HG13 0.05 -0.06 -0.19 -0.04 1.21 0.98 2kfbA9 ILE 121 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.92 2kfbA9 ILE 121 HD13 0.17 0.09 -0.28 -0.04 0.88 0.81 2kfbA9 HIS 122 H 0.31 0.68 0.12 -0.55 8.41 8.99 2kfbA9 HIS 122 HA 0.15 0.01 0.72 -0.75 4.63 4.75 2kfbA9 HIS 122 HB2 0.02 0.30 0.05 -0.04 3.26 3.60 2kfbA9 HIS 122 HB3 -0.02 -0.16 0.13 -0.04 3.20 3.10 2kfbA9 HIS 122 HD2 0.05 0.07 -0.38 -0.04 6.97 6.66 2kfbA9 HIS 122 HE1 -0.32 0.00 -0.04 -0.04 7.75 7.35 2kfbA9 SER 123 H 0.35 0.19 -0.41 -0.55 8.46 8.04 2kfbA9 SER 123 HA 0.35 -0.11 -0.04 -0.75 4.49 3.94 2kfbA9 SER 123 HB2 0.14 -0.12 0.02 -0.04 3.95 3.95 2kfbA9 SER 123 HB3 0.19 0.27 -0.52 -0.04 3.93 3.83 2kfbA9 LEU 124 H 0.41 0.33 0.16 -0.55 8.37 8.72 2kfbA9 LEU 124 HA 0.30 0.24 0.66 -0.75 4.35 4.79 2kfbA9 LEU 124 HB2 -0.09 -0.00 -0.18 -0.04 1.64 1.32 2kfbA9 LEU 124 HB3 0.03 0.06 -0.09 -0.04 1.64 1.60 2kfbA9 LEU 124 HG 0.35 -0.15 -0.23 -0.04 1.64 1.56 2kfbA9 LEU 124 HD13 -0.53 0.01 -0.33 -0.04 0.93 0.04 2kfbA9 LEU 124 HD23 -0.43 0.01 -0.27 -0.04 0.89 0.17 2kfbA9 ASN 125 H 0.09 0.43 0.14 -0.55 8.53 8.64 2kfbA9 ASN 125 HA 0.17 0.13 1.05 -0.75 4.76 5.36 2kfbA9 ASN 125 HB2 0.05 0.04 0.01 -0.04 2.88 2.94 2kfbA9 ASN 125 HB3 0.03 -0.05 0.10 -0.04 2.79 2.82 2kfbA9 ASN 125 HD21 -0.03 -0.05 -0.11 -0.04 7.03 6.80 2kfbA9 ASN 125 HD22 -0.07 0.01 -0.07 -0.04 7.74 7.57 2kfbA9 VAL 126 H 0.19 0.42 0.14 -0.55 8.24 8.44 2kfbA9 VAL 126 HA -0.04 0.11 0.91 -0.75 4.13 4.36 2kfbA9 VAL 126 HB 0.23 -0.15 0.11 -0.04 2.12 2.27 2kfbA9 VAL 126 HG13 0.33 -0.00 -0.20 -0.04 0.97 1.06 2kfbA9 VAL 126 HG23 -0.04 -0.00 -0.26 -0.04 0.95 0.60 2kfbA9 LEU 127 H 0.05 0.32 0.22 -0.55 8.37 8.42 2kfbA9 LEU 127 HA 0.06 0.09 0.56 -0.75 4.35 4.31 2kfbA9 LEU 127 HB2 0.08 -0.01 0.05 -0.04 1.64 1.72 2kfbA9 LEU 127 HB3 0.05 -0.02 0.02 -0.04 1.64 1.64 2kfbA9 LEU 127 HG 0.02 -0.01 -0.06 -0.04 1.64 1.54 2kfbA9 LEU 127 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.66 2kfbA9 LEU 127 HD23 -0.01 0.08 -0.13 -0.04 0.89 0.78 2kfbA9 GLU 128 H 0.21 0.30 0.18 -0.55 8.60 8.75 2kfbA9 GLU 128 HA 0.13 0.14 0.84 -0.75 4.29 4.64 2kfbA9 GLU 128 HB2 0.10 -0.01 -0.21 -0.04 2.09 1.92 2kfbA9 GLU 128 HB3 0.17 -0.13 -0.12 -0.04 1.99 1.86 2kfbA9 GLU 128 HG2 0.03 -0.13 -0.03 -0.04 2.34 2.17 2kfbA9 GLU 128 HG3 0.10 0.06 0.05 -0.04 2.34 2.51 2kfbA9 GLY 129 H 0.13 0.06 0.15 -0.55 8.43 8.23 2kfbA9 GLY 129 HA2 0.11 0.08 0.33 -0.51 4.01 4.02 2kfbA9 GLY 129 HA3 0.16 0.07 0.36 -0.51 4.01 4.10 2kfbA9 SER 130 H -0.07 0.13 0.18 -0.55 8.46 8.15 2kfbA9 SER 130 HA 0.21 0.31 0.93 -0.75 4.49 5.19 2kfbA9 SER 130 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.89 2kfbA9 SER 130 HB3 -0.06 -0.07 -0.01 -0.04 3.93 3.76 2kfbA9 TRP 131 H 0.22 0.66 0.28 -0.55 7.97 8.58 2kfbA9 TRP 131 HA -0.16 0.17 0.85 -0.75 4.62 4.73 2kfbA9 TRP 131 HB2 -0.17 -0.01 -0.08 -0.04 3.23 2.93 2kfbA9 TRP 131 HB3 -0.16 -0.02 -0.11 -0.04 3.23 2.91 2kfbA9 TRP 131 HD1 -0.03 0.07 -0.41 -0.04 7.22 6.81 2kfbA9 TRP 131 HE1 0.05 0.26 -0.23 -0.04 10.20 10.25 2kfbA9 TRP 131 HE3 -0.10 -0.01 -0.31 -0.04 7.59 7.14 2kfbA9 TRP 131 HZ2 0.11 -0.07 -0.67 -0.04 7.44 6.77 2kfbA9 TRP 131 HZ3 -0.02 0.14 -0.23 -0.04 7.13 6.98 2kfbA9 TRP 131 HH2 0.10 -0.11 -0.55 -0.04 7.19 6.59 2kfbA9 VAL 132 H -0.01 0.48 0.25 -0.55 8.24 8.41 2kfbA9 VAL 132 HA -0.21 0.40 1.05 -0.75 4.13 4.61 2kfbA9 VAL 132 HB -0.30 -0.02 0.02 -0.04 2.12 1.77 2kfbA9 VAL 132 HG13 -0.49 0.01 -0.20 -0.04 0.97 0.25 2kfbA9 VAL 132 HG23 -0.54 0.01 -0.32 -0.04 0.95 0.05 2kfbA9 LEU 133 H -0.31 0.42 0.28 -0.55 8.37 8.21 2kfbA9 LEU 133 HA -0.04 0.24 1.02 -0.75 4.35 4.83 2kfbA9 LEU 133 HB2 -0.19 -0.05 0.00 -0.04 1.64 1.36 2kfbA9 LEU 133 HB3 -0.10 0.05 -0.02 -0.04 1.64 1.53 2kfbA9 LEU 133 HG -0.40 0.02 -0.16 -0.04 1.64 1.06 2kfbA9 LEU 133 HD13 -0.55 0.00 -0.16 -0.04 0.93 0.18 2kfbA9 LEU 133 HD23 -0.13 0.02 -0.35 -0.04 0.89 0.38 2kfbA9 TYR 134 H 0.09 0.67 0.34 -0.55 8.29 8.84 2kfbA9 TYR 134 HA -0.21 0.43 1.05 -0.75 4.56 5.08 2kfbA9 TYR 134 HB2 -0.10 -0.04 0.07 -0.04 3.06 2.95 2kfbA9 TYR 134 HB3 -0.08 -0.03 0.06 -0.04 2.98 2.88 2kfbA9 TYR 134 HD2 0.00 -0.10 -0.25 -0.04 7.15 6.77 2kfbA9 TYR 134 HE2 -0.07 0.03 -0.19 -0.04 6.85 6.58 2kfbA9 GLU 135 H -0.11 0.30 0.19 -0.55 8.60 8.43 2kfbA9 GLU 135 HA 0.08 0.40 0.49 -0.75 4.29 4.50 2kfbA9 GLU 135 HB2 0.02 -0.07 0.25 -0.04 2.09 2.26 2kfbA9 GLU 135 HB3 0.04 -0.08 0.19 -0.04 1.99 2.10 2kfbA9 GLU 135 HG2 0.07 0.00 0.03 -0.04 2.34 2.40 2kfbA9 GLU 135 HG3 0.07 0.05 -0.11 -0.04 2.34 2.30 2kfbA9 LEU 136 H 0.05 0.01 -0.14 -0.55 8.37 7.74 2kfbA9 LEU 136 HA 0.00 0.22 0.89 -0.75 4.35 4.71 2kfbA9 LEU 136 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 2kfbA9 LEU 136 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 2kfbA9 LEU 136 HG 0.04 -0.19 -0.06 -0.04 1.64 1.38 2kfbA9 LEU 136 HD13 0.02 0.11 -0.38 -0.04 0.93 0.64 2kfbA9 LEU 136 HD23 0.02 0.09 -0.08 -0.04 0.89 0.88 2kfbA9 SER 137 H -0.06 0.13 0.14 -0.55 8.46 8.12 2kfbA9 SER 137 HA -0.31 0.10 0.40 -0.75 4.49 3.93 2kfbA9 SER 137 HB2 -0.09 -0.05 0.15 -0.04 3.95 3.92 2kfbA9 SER 137 HB3 -0.16 0.08 0.23 -0.04 3.93 4.04 2kfbA9 ASN 138 H -0.48 0.41 0.25 -0.55 8.53 8.17 2kfbA9 ASN 138 HA -0.17 -0.00 0.31 -0.75 4.76 4.14 2kfbA9 ASN 138 HB2 -0.08 -0.08 -0.23 -0.04 2.88 2.45 2kfbA9 ASN 138 HB3 -0.07 0.19 0.08 -0.04 2.79 2.95 2kfbA9 ASN 138 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2kfbA9 ASN 138 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2kfbA9 TYR 139 H -0.86 -0.00 -0.47 -0.55 8.29 6.41 2kfbA9 TYR 139 HA -0.39 -0.03 0.22 -0.75 4.56 3.61 2kfbA9 TYR 139 HB2 -0.29 0.13 0.04 -0.04 3.06 2.90 2kfbA9 TYR 139 HB3 -1.06 0.01 -0.02 -0.04 2.98 1.86 2kfbA9 TYR 139 HD2 -0.76 0.09 -0.30 -0.04 7.15 6.14 2kfbA9 TYR 139 HE2 -0.17 -0.02 -0.19 -0.04 6.85 6.43 2kfbA9 ARG 140 H 0.05 0.06 -0.22 -0.55 8.46 7.79 2kfbA9 ARG 140 HA 0.09 0.21 0.65 -0.75 4.34 4.54 2kfbA9 ARG 140 HB2 0.02 0.19 -0.33 -0.04 1.90 1.74 2kfbA9 ARG 140 HB3 0.02 -0.07 0.00 -0.04 1.80 1.72 2kfbA9 ARG 140 HG2 0.04 -0.05 0.14 -0.04 1.67 1.76 2kfbA9 ARG 140 HG3 0.05 0.07 0.10 -0.04 1.67 1.84 2kfbA9 ARG 140 HD2 0.02 -0.03 0.02 -0.04 3.22 3.20 2kfbA9 ARG 140 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 2kfbA9 GLY 141 H 0.23 0.16 -0.06 -0.55 8.43 8.20 2kfbA9 GLY 141 HA2 0.07 0.21 0.64 -0.51 4.01 4.42 2kfbA9 GLY 141 HA3 0.07 -0.16 0.42 -0.51 4.01 3.83 2kfbA9 ARG 142 H -0.02 -0.01 0.24 -0.55 8.46 8.13 2kfbA9 ARG 142 HA -0.12 0.23 0.68 -0.75 4.34 4.38 2kfbA9 ARG 142 HB2 -0.12 -0.10 0.16 -0.04 1.90 1.79 2kfbA9 ARG 142 HB3 -0.22 0.07 0.17 -0.04 1.80 1.79 2kfbA9 ARG 142 HG2 0.02 0.09 0.07 -0.04 1.67 1.81 2kfbA9 ARG 142 HG3 0.03 -0.07 0.09 -0.04 1.67 1.68 2kfbA9 ARG 142 HD2 0.17 -0.06 0.06 -0.04 3.22 3.35 2kfbA9 ARG 142 HD3 0.21 0.06 0.05 -0.04 3.22 3.49 2kfbA9 GLN 143 H -0.50 0.25 0.27 -0.55 8.47 7.95 2kfbA9 GLN 143 HA -1.07 0.41 0.91 -0.75 4.36 3.86 2kfbA9 GLN 143 HB2 -0.56 -0.04 -0.12 -0.04 2.15 1.39 2kfbA9 GLN 143 HB3 -0.96 0.05 -0.12 -0.04 2.02 0.95 2kfbA9 GLN 143 HG2 -0.31 0.00 0.25 -0.04 2.40 2.29 2kfbA9 GLN 143 HG3 -0.18 -0.12 -0.13 -0.04 2.39 1.92 2kfbA9 GLN 143 HE21 -0.26 -0.18 -0.75 -0.04 6.97 5.74 2kfbA9 GLN 143 HE22 0.13 0.14 -0.03 -0.04 7.69 7.88 2kfbA9 TYR 144 H -0.65 0.37 0.27 -0.55 8.29 7.73 2kfbA9 TYR 144 HA -0.15 0.21 0.95 -0.75 4.56 4.81 2kfbA9 TYR 144 HB2 -0.67 -0.10 0.01 -0.04 3.06 2.26 2kfbA9 TYR 144 HB3 -0.27 0.14 -0.01 -0.04 2.98 2.80 2kfbA9 TYR 144 HD2 -0.19 0.09 -0.08 -0.04 7.15 6.93 2kfbA9 TYR 144 HE2 0.02 0.02 -0.07 -0.04 6.85 6.77 2kfbA9 LEU 145 H 0.05 0.21 0.09 -0.55 8.37 8.18 2kfbA9 LEU 145 HA -0.09 0.14 0.65 -0.75 4.35 4.30 2kfbA9 LEU 145 HB2 0.04 -0.01 -0.01 -0.04 1.64 1.62 2kfbA9 LEU 145 HB3 0.09 0.01 -0.02 -0.04 1.64 1.68 2kfbA9 LEU 145 HG 0.01 -0.01 -0.15 -0.04 1.64 1.46 2kfbA9 LEU 145 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.79 2kfbA9 LEU 145 HD23 0.01 -0.00 -0.29 -0.04 0.89 0.57 2kfbA9 LEU 146 H -0.06 0.76 0.28 -0.55 8.37 8.80 2kfbA9 LEU 146 HA 0.03 0.13 0.81 -0.75 4.35 4.57 2kfbA9 LEU 146 HB2 -0.06 -0.12 0.13 -0.04 1.64 1.54 2kfbA9 LEU 146 HB3 -0.46 -0.00 -0.10 -0.04 1.64 1.04 2kfbA9 LEU 146 HG -0.31 0.16 -0.24 -0.04 1.64 1.21 2kfbA9 LEU 146 HD13 -0.57 -0.03 -0.26 -0.04 0.93 0.02 2kfbA9 LEU 146 HD23 -0.71 0.04 -0.43 -0.04 0.89 -0.26 2kfbA9 MET 147 H 0.23 0.17 -0.03 -0.55 8.47 8.30 2kfbA9 MET 147 HA 0.11 0.08 0.53 -0.75 4.52 4.49 2kfbA9 MET 147 HB2 0.13 -0.03 0.02 -0.04 2.15 2.23 2kfbA9 MET 147 HB3 0.09 0.12 -0.05 -0.04 2.03 2.14 2kfbA9 MET 147 HG2 0.02 0.03 0.00 -0.04 2.63 2.65 2kfbA9 MET 147 HG3 0.04 -0.07 -0.14 -0.04 2.56 2.35 2kfbA9 MET 147 HE3 0.06 -0.02 -0.14 -0.04 2.10 1.96 2kfbA9 PRO 148 HA 0.18 0.10 0.29 -0.51 4.44 4.50 2kfbA9 PRO 148 HB2 0.08 -0.04 0.07 -0.04 2.28 2.35 2kfbA9 PRO 148 HB3 0.11 0.08 -0.03 -0.04 2.02 2.14 2kfbA9 PRO 148 HG2 0.07 -0.03 0.02 -0.04 2.03 2.06 2kfbA9 PRO 148 HG3 0.12 0.09 -0.12 -0.04 2.03 2.08 2kfbA9 PRO 148 HD2 0.07 0.04 0.11 -0.04 3.68 3.86 2kfbA9 PRO 148 HD3 0.11 0.12 -0.08 -0.04 3.65 3.75 2kfbA9 GLY 149 H 0.20 0.34 0.34 -0.55 8.43 8.76 2kfbA9 GLY 149 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2kfbA9 GLY 149 HA3 -0.00 0.07 0.50 -0.51 4.01 4.06 2kfbA9 ASP 150 H -0.19 0.22 0.19 -0.55 8.40 8.07 2kfbA9 ASP 150 HA 0.11 0.13 1.03 -0.75 4.63 5.14 2kfbA9 ASP 150 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 2kfbA9 ASP 150 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.61 2kfbA9 TYR 151 H 0.36 0.50 0.34 -0.55 8.29 8.94 2kfbA9 TYR 151 HA 0.12 0.12 1.00 -0.75 4.56 5.04 2kfbA9 TYR 151 HB2 0.32 -0.02 0.23 -0.04 3.06 3.55 2kfbA9 TYR 151 HB3 0.29 -0.01 0.07 -0.04 2.98 3.30 2kfbA9 TYR 151 HD2 0.27 0.01 -0.12 -0.04 7.15 7.27 2kfbA9 TYR 151 HE2 0.21 0.06 -0.22 -0.04 6.85 6.86 2kfbA9 ARG 152 H 0.10 0.17 0.24 -0.55 8.46 8.41 2kfbA9 ARG 152 HA 0.08 0.16 1.01 -0.75 4.34 4.84 2kfbA9 ARG 152 HB2 -0.22 -0.09 0.26 -0.04 1.90 1.81 2kfbA9 ARG 152 HB3 -0.04 0.10 0.01 -0.04 1.80 1.83 2kfbA9 ARG 152 HG2 0.02 0.00 0.09 -0.04 1.67 1.73 2kfbA9 ARG 152 HG3 -0.04 -0.00 -0.07 -0.04 1.67 1.52 2kfbA9 ARG 152 HD2 -0.08 -0.00 0.01 -0.04 3.22 3.11 2kfbA9 ARG 152 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 2kfbA9 ARG 153 H 0.02 0.10 0.18 -0.55 8.46 8.20 2kfbA9 ARG 153 HA 0.03 0.45 0.57 -0.75 4.34 4.64 2kfbA9 ARG 153 HB2 0.06 -0.03 0.18 -0.04 1.90 2.07 2kfbA9 ARG 153 HB3 -0.02 0.16 -0.15 -0.04 1.80 1.74 2kfbA9 ARG 153 HG2 -0.10 -0.05 0.02 -0.04 1.67 1.50 2kfbA9 ARG 153 HG3 -0.17 -0.32 -0.18 -0.04 1.67 0.95 2kfbA9 ARG 153 HD2 -0.09 0.07 -0.06 -0.04 3.22 3.10 2kfbA9 ARG 153 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 2kfbA9 TYR 154 H 0.16 0.27 0.12 -0.55 8.29 8.29 2kfbA9 TYR 154 HA -1.57 0.17 0.41 -0.75 4.56 2.82 2kfbA9 TYR 154 HB2 -0.21 -0.01 0.05 -0.04 3.06 2.85 2kfbA9 TYR 154 HB3 -0.36 0.13 0.10 -0.04 2.98 2.81 2kfbA9 TYR 154 HD2 -0.19 -0.24 -0.09 -0.04 7.15 6.59 2kfbA9 TYR 154 HE2 -0.08 0.05 -0.30 -0.04 6.85 6.48 2kfbA9 GLN 155 H -0.21 0.08 -0.22 -0.55 8.47 7.58 2kfbA9 GLN 155 HA -0.88 0.05 0.44 -0.75 4.36 3.22 2kfbA9 GLN 155 HB2 -0.16 -0.06 0.05 -0.04 2.15 1.94 2kfbA9 GLN 155 HB3 -0.23 0.10 -0.08 -0.04 2.02 1.77 2kfbA9 GLN 155 HG2 -0.30 0.06 0.05 -0.04 2.40 2.18 2kfbA9 GLN 155 HG3 -0.54 -0.02 -0.02 -0.04 2.39 1.77 2kfbA9 GLN 155 HE21 0.19 -0.08 0.00 -0.04 6.97 7.03 2kfbA9 GLN 155 HE22 0.05 0.04 -0.00 -0.04 7.69 7.73 2kfbA9 ASP 156 H -0.56 0.11 -0.56 -0.55 8.40 6.84 2kfbA9 ASP 156 HA -0.14 0.08 0.34 -0.75 4.63 4.16 2kfbA9 ASP 156 HB2 -0.21 0.04 0.08 -0.04 2.71 2.58 2kfbA9 ASP 156 HB3 0.19 0.09 -0.00 -0.04 2.70 2.94 2kfbA9 TRP 157 H -0.98 0.14 -0.36 -0.55 7.97 6.22 2kfbA9 TRP 157 HA 0.03 0.21 0.70 -0.75 4.62 4.81 2kfbA9 TRP 157 HB2 0.01 -0.01 0.08 -0.04 3.23 3.27 2kfbA9 TRP 157 HB3 0.07 0.04 -0.07 -0.04 3.23 3.23 2kfbA9 TRP 157 HD1 -0.60 0.07 -0.50 -0.04 7.22 6.15 2kfbA9 TRP 157 HE1 -0.33 -0.15 -0.08 -0.04 10.20 9.60 2kfbA9 TRP 157 HE3 0.03 0.03 -0.13 -0.04 7.59 7.48 2kfbA9 TRP 157 HZ2 0.01 0.10 -0.06 -0.04 7.44 7.45 2kfbA9 TRP 157 HZ3 -0.10 -0.05 -0.15 -0.04 7.13 6.79 2kfbA9 TRP 157 HH2 0.03 -0.08 -0.34 -0.04 7.19 6.76 2kfbA9 GLY 158 H -0.38 0.35 -0.71 -0.55 8.43 7.14 2kfbA9 GLY 158 HA2 -0.36 -0.05 0.38 -0.51 4.01 3.47 2kfbA9 GLY 158 HA3 -0.12 0.03 0.36 -0.51 4.01 3.77 2kfbA9 ALA 159 H -0.79 0.07 -0.07 -0.55 8.40 7.06 2kfbA9 ALA 159 HA -0.41 0.23 0.64 -0.75 4.34 4.05 2kfbA9 ALA 159 HB3 0.00 -0.06 0.03 -0.04 1.41 1.34 2kfbA9 THR 160 H 0.06 -0.12 0.18 -0.55 8.28 7.85 2kfbA9 THR 160 HA 0.08 0.25 0.82 -0.75 4.39 4.79 2kfbA9 THR 160 HB 0.08 0.10 -0.02 -0.04 4.32 4.44 2kfbA9 THR 160 HG23 0.16 -0.03 0.09 -0.04 1.22 1.40 2kfbA9 ASN 161 H 0.18 -0.29 0.25 -0.55 8.53 8.13 2kfbA9 ASN 161 HA 0.09 0.25 0.73 -0.75 4.76 5.08 2kfbA9 ASN 161 HB2 0.10 0.10 -0.17 -0.04 2.88 2.86 2kfbA9 ASN 161 HB3 0.12 -0.11 0.05 -0.04 2.79 2.80 2kfbA9 ASN 161 HD21 0.06 0.01 0.02 -0.04 7.03 7.08 2kfbA9 ASN 161 HD22 0.07 0.03 0.02 -0.04 7.74 7.81 2kfbA9 ALA 162 H 0.20 -0.21 0.22 -0.55 8.40 8.06 2kfbA9 ALA 162 HA 0.24 0.05 0.32 -0.75 4.34 4.20 2kfbA9 ALA 162 HB3 -0.34 0.10 -0.00 -0.04 1.41 1.13 2kfbA9 ARG 163 H 0.14 -0.11 -0.18 -0.55 8.46 7.76 2kfbA9 ARG 163 HA 0.13 0.31 0.66 -0.75 4.34 4.69 2kfbA9 ARG 163 HB2 0.12 -0.15 0.17 -0.04 1.90 2.00 2kfbA9 ARG 163 HB3 0.09 0.15 0.04 -0.04 1.80 2.05 2kfbA9 ARG 163 HG2 0.10 0.09 -0.06 -0.04 1.67 1.76 2kfbA9 ARG 163 HG3 0.11 -0.12 -0.10 -0.04 1.67 1.52 2kfbA9 ARG 163 HD2 0.08 -0.07 0.00 -0.04 3.22 3.20 2kfbA9 ARG 163 HD3 0.07 0.05 -0.01 -0.04 3.22 3.29 2kfbA9 VAL 164 H 0.13 0.48 0.31 -0.55 8.24 8.61 2kfbA9 VAL 164 HA 0.07 0.18 0.84 -0.75 4.13 4.46 2kfbA9 VAL 164 HB 0.09 0.01 -0.03 -0.04 2.12 2.14 2kfbA9 VAL 164 HG13 -0.01 -0.05 -0.13 -0.04 0.97 0.75 2kfbA9 VAL 164 HG23 0.09 0.01 -0.29 -0.04 0.95 0.71 2kfbA9 GLY 165 H 0.03 0.80 0.09 -0.55 8.43 8.80 2kfbA9 GLY 165 HA2 0.01 0.13 0.81 -0.51 4.01 4.45 2kfbA9 GLY 165 HA3 -0.02 -0.18 0.11 -0.51 4.01 3.40 2kfbA9 SER 166 H -0.02 0.32 0.14 -0.55 8.46 8.35 2kfbA9 SER 166 HA -0.12 0.09 0.50 -0.75 4.49 4.20 2kfbA9 SER 166 HB2 -0.43 0.05 0.19 -0.04 3.95 3.72 2kfbA9 SER 166 HB3 -0.37 0.19 -0.01 -0.04 3.93 3.70 2kfbA9 LEU 167 H -0.01 0.47 0.28 -0.55 8.37 8.57 2kfbA9 LEU 167 HA 0.17 0.28 0.87 -0.75 4.35 4.91 2kfbA9 LEU 167 HB2 0.12 0.04 -0.01 -0.04 1.64 1.75 2kfbA9 LEU 167 HB3 -0.03 0.02 -0.13 -0.04 1.64 1.45 2kfbA9 LEU 167 HG -0.09 -0.09 0.08 -0.04 1.64 1.49 2kfbA9 LEU 167 HD13 -0.14 0.00 -0.18 -0.04 0.93 0.57 2kfbA9 LEU 167 HD23 -0.36 -0.04 -0.22 -0.04 0.89 0.22 2kfbA9 ARG 168 H 0.06 0.55 0.30 -0.55 8.46 8.82 2kfbA9 ARG 168 HA -0.09 0.06 0.83 -0.75 4.34 4.39 2kfbA9 ARG 168 HB2 -0.26 0.02 0.06 -0.04 1.90 1.69 2kfbA9 ARG 168 HB3 -0.22 -0.05 -0.21 -0.04 1.80 1.28 2kfbA9 ARG 168 HG2 -0.20 -0.07 -0.08 -0.04 1.67 1.28 2kfbA9 ARG 168 HG3 -0.37 0.19 -0.49 -0.04 1.67 0.97 2kfbA9 ARG 168 HD2 -0.33 0.00 -0.16 -0.04 3.22 2.69 2kfbA9 ARG 168 HD3 -0.25 0.04 -0.09 -0.04 3.22 2.88 2kfbA9 ARG 169 H -0.40 0.09 0.07 -0.55 8.46 7.66 2kfbA9 ARG 169 HA -0.89 0.21 0.70 -0.75 4.34 3.60 2kfbA9 ARG 169 HB2 -0.75 -0.02 -0.06 -0.04 1.90 1.02 2kfbA9 ARG 169 HB3 -1.11 0.08 -0.04 -0.04 1.80 0.69 2kfbA9 ARG 169 HG2 -1.40 0.05 -0.22 -0.04 1.67 0.05 2kfbA9 ARG 169 HG3 -2.39 -0.01 -0.27 -0.04 1.67 -1.04 2kfbA9 ARG 169 HD2 -0.28 0.04 -0.42 -0.04 3.22 2.52 2kfbA9 ARG 169 HD3 -0.38 -0.13 -0.23 -0.04 3.22 2.43 2kfbA9 VAL 170 H -0.51 0.51 0.13 -0.55 8.24 7.83 2kfbA9 VAL 170 HA -0.05 0.12 0.53 -0.75 4.13 3.97 2kfbA9 VAL 170 HB -0.15 -0.01 0.17 -0.04 2.12 2.09 2kfbA9 VAL 170 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 2kfbA9 VAL 170 HG23 -0.17 0.02 -0.29 -0.04 0.95 0.47 2kfbA9 ILE 171 H -0.21 0.45 0.06 -0.55 8.25 8.00 2kfbA9 ILE 171 HA -0.33 0.06 0.83 -0.75 4.18 3.99 2kfbA9 ILE 171 HB -0.52 0.03 -0.04 -0.04 1.89 1.32 2kfbA9 ILE 171 HG12 -0.44 0.07 -0.10 -0.04 1.49 0.98 2kfbA9 ILE 171 HG13 -0.30 0.15 -0.12 -0.04 1.21 0.90 2kfbA9 ILE 171 HG23 -1.54 0.02 -0.09 -0.04 0.93 -0.72 2kfbA9 ILE 171 HD13 -0.98 -0.04 -0.46 -0.04 0.88 -0.64 2kfbA9 ASP 172 H -0.18 0.10 0.15 -0.55 8.40 7.92 2kfbA9 ASP 172 HA -0.06 0.24 0.80 -0.75 4.63 4.85 2kfbA9 ASP 172 HB2 0.08 0.05 0.14 -0.04 2.71 2.94 2kfbA9 ASP 172 HB3 0.03 0.02 -0.12 -0.04 2.70 2.59 2kfbA9 PHE 173 H -0.68 -0.07 0.01 -0.55 8.34 7.05 2kfbA9 PHE 173 HA 0.03 0.25 0.80 -0.75 4.62 4.95 2kfbA9 PHE 173 HB2 0.03 -0.09 0.17 -0.04 3.15 3.22 2kfbA9 PHE 173 HB3 0.04 0.01 0.05 -0.04 3.06 3.12 2kfbA9 PHE 173 HD2 0.09 -0.06 -0.12 -0.04 7.28 7.15 2kfbA9 PHE 173 HE2 0.14 -0.02 0.05 -0.04 7.38 7.51 2kfbA9 PHE 173 HZ 0.19 0.36 0.17 -0.04 7.32 8.00 2kfbA9 SER 174 H 0.34 0.15 0.05 -0.55 8.46 8.46 2kfbA9 SER 174 HA 0.20 0.12 0.23 -0.75 4.49 4.28 2kfbA9 SER 174 HB2 0.00 0.21 -0.00 -0.04 3.95 4.12 2kfbA9 SER 174 HB3 0.06 -0.01 -0.20 -0.04 3.93 3.73