============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 -6.765 2.209 -40.462 -99.200 -91.000 TRP 3 1.040 -7.921 7.714 -35.495 -99.200 -91.000 TRP6 3 1.020 -9.801 8.209 -34.157 -99.200 -91.000 TRP 15 1.040 -10.669 21.150 -32.320 -99.200 -91.000 TRP6 15 1.020 -10.732 20.699 -30.005 -99.200 -91.000 TYR 35 0.840 -19.106 11.172 -12.919 -99.200 -91.000 TRP 37 1.040 -14.500 9.958 -7.544 -99.200 -91.000 TRP6 37 1.020 -16.749 9.433 -8.033 -99.200 -91.000 PHE 41 1.000 -7.010 12.633 -8.327 -99.200 -91.000 PHE 42 1.000 -8.901 18.696 -10.864 -99.200 -91.000 PHE 45 1.000 -7.754 23.685 -10.577 -99.200 -91.000 HIS 63 0.900 -7.163 21.353 -15.057 -99.200 -91.000 PHE 71 1.000 -10.527 15.251 -24.189 -99.200 -91.000 PHE 85 1.000 -3.685 13.822 -24.853 -99.200 -91.000 HIS 92 0.900 -3.565 13.977 -16.142 -99.200 -91.000 HIS 97 0.900 0.375 7.844 -7.401 -99.200 -91.000 PHE 103 1.000 -6.528 8.954 -16.892 -99.200 -91.000 HIS 117 0.900 -21.468 24.910 -27.157 -99.200 -91.000 PHE 118 1.000 -20.662 21.113 -31.761 -99.200 -91.000 PHE 122 1.000 -21.619 14.799 -30.149 -99.200 -91.000 TRP 130 1.040 -16.204 14.543 -31.786 -99.200 -91.000 TRP6 130 1.020 -14.391 15.608 -30.718 -99.200 -91.000 HIS 139 0.900 -5.182 2.164 -24.528 -99.200 -91.000 TYR 145 0.840 -2.028 4.312 -13.159 -99.200 -91.000 HIS 146 0.900 2.621 -0.679 -19.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8bD1 VAL 1 HA -0.19 -0.08 0.19 -0.75 4.13 3.30 3k8bD1 VAL 1 HB -0.27 -0.00 0.02 -0.04 2.12 1.83 3k8bD1 VAL 1 HG13 -0.35 -0.02 -0.08 -0.04 0.97 0.47 3k8bD1 VAL 1 HG23 -0.59 0.01 -0.09 -0.04 0.95 0.24 3k8bD1 HIS 2 H -0.15 0.12 0.09 -0.55 8.41 7.92 3k8bD1 HIS 2 HA -0.10 0.17 0.94 -0.75 4.63 4.89 3k8bD1 HIS 2 HB2 -0.08 0.03 0.02 -0.04 3.26 3.19 3k8bD1 HIS 2 HB3 -0.11 -0.04 0.10 -0.04 3.20 3.11 3k8bD1 HIS 2 HD2 -0.02 -0.09 -0.28 -0.04 6.97 6.53 3k8bD1 HIS 2 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 3k8bD1 TRP 3 H -0.24 0.18 0.13 -0.55 7.97 7.49 3k8bD1 TRP 3 HA -0.10 0.10 0.64 -0.75 4.62 4.50 3k8bD1 TRP 3 HB2 -0.21 0.00 0.05 -0.04 3.23 3.04 3k8bD1 TRP 3 HB3 -0.14 0.01 -0.01 -0.04 3.23 3.04 3k8bD1 TRP 3 HD1 -0.13 0.03 -0.10 -0.04 7.22 6.98 3k8bD1 TRP 3 HE1 -0.09 0.24 0.03 -0.04 10.20 10.34 3k8bD1 TRP 3 HE3 -0.13 -0.13 0.01 -0.04 7.59 7.31 3k8bD1 TRP 3 HZ2 -0.11 0.03 -0.04 -0.04 7.44 7.27 3k8bD1 TRP 3 HZ3 -0.17 0.02 0.01 -0.04 7.13 6.96 3k8bD1 TRP 3 HH2 -0.15 -0.07 -0.15 -0.04 7.19 6.78 3k8bD1 SER 4 H 0.21 0.11 0.19 -0.55 8.46 8.43 3k8bD1 SER 4 HA 0.08 0.26 0.87 -0.75 4.49 4.95 3k8bD1 SER 4 HB2 0.06 0.17 0.12 -0.04 3.95 4.26 3k8bD1 SER 4 HB3 0.08 0.06 0.18 -0.04 3.93 4.21 3k8bD1 ALA 5 H 0.04 0.23 0.19 -0.55 8.40 8.32 3k8bD1 ALA 5 HA -0.00 0.15 0.51 -0.75 4.34 4.23 3k8bD1 ALA 5 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3k8bD1 GLU 6 H 0.02 0.08 -0.01 -0.55 8.60 8.15 3k8bD1 GLU 6 HA 0.00 0.16 0.51 -0.75 4.29 4.22 3k8bD1 GLU 6 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 3k8bD1 GLU 6 HB3 0.01 0.07 -0.07 -0.04 1.99 1.95 3k8bD1 GLU 6 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 3k8bD1 GLU 6 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 3k8bD1 GLU 7 H 0.04 -0.06 -0.45 -0.55 8.60 7.59 3k8bD1 GLU 7 HA 0.02 0.10 0.35 -0.75 4.29 4.00 3k8bD1 GLU 7 HB2 0.19 0.00 0.22 -0.04 2.09 2.47 3k8bD1 GLU 7 HB3 0.27 0.08 0.04 -0.04 1.99 2.33 3k8bD1 GLU 7 HG2 0.07 0.07 0.03 -0.04 2.34 2.47 3k8bD1 GLU 7 HG3 0.07 -0.09 0.05 -0.04 2.34 2.33 3k8bD1 LYS 8 H -0.02 0.62 -0.03 -0.55 8.42 8.43 3k8bD1 LYS 8 HA -0.31 0.04 0.51 -0.75 4.32 3.81 3k8bD1 LYS 8 HB2 -0.09 0.05 0.16 -0.04 1.87 1.95 3k8bD1 LYS 8 HB3 -0.19 0.04 0.08 -0.04 1.79 1.67 3k8bD1 LYS 8 HG2 -0.34 -0.02 0.03 -0.04 1.46 1.09 3k8bD1 LYS 8 HG3 -0.04 0.24 0.09 -0.04 1.46 1.70 3k8bD1 LYS 8 HD2 -0.02 -0.01 -0.24 -0.04 1.69 1.38 3k8bD1 LYS 8 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 3k8bD1 LYS 8 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 3k8bD1 LYS 8 HE3 -0.19 0.03 0.01 -0.04 2.99 2.80 3k8bD1 GLN 9 H -0.05 0.46 -0.18 -0.55 8.47 8.16 3k8bD1 GLN 9 HA -0.03 0.03 0.42 -0.75 4.36 4.02 3k8bD1 GLN 9 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.21 3k8bD1 GLN 9 HB3 -0.02 0.18 0.18 -0.04 2.02 2.32 3k8bD1 GLN 9 HG2 -0.00 0.11 -0.35 -0.04 2.40 2.12 3k8bD1 GLN 9 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.30 3k8bD1 GLN 9 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 3k8bD1 GLN 9 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 3k8bD1 LEU 10 H -0.04 0.28 -0.54 -0.55 8.37 7.53 3k8bD1 LEU 10 HA 0.03 0.11 0.81 -0.75 4.35 4.55 3k8bD1 LEU 10 HB2 -0.04 0.15 0.13 -0.04 1.64 1.85 3k8bD1 LEU 10 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 3k8bD1 LEU 10 HG -0.00 0.06 -0.04 -0.04 1.64 1.61 3k8bD1 LEU 10 HD13 -0.00 -0.03 -0.25 -0.04 0.93 0.60 3k8bD1 LEU 10 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 3k8bD1 ILE 11 H -0.17 0.47 0.09 -0.55 8.25 8.09 3k8bD1 ILE 11 HA -0.35 0.06 0.61 -0.75 4.18 3.74 3k8bD1 ILE 11 HB -0.46 0.05 0.28 -0.04 1.89 1.72 3k8bD1 ILE 11 HG12 -1.24 -0.03 -0.07 -0.04 1.49 0.11 3k8bD1 ILE 11 HG13 -0.50 0.03 0.01 -0.04 1.21 0.71 3k8bD1 ILE 11 HG23 -0.86 0.00 -0.08 -0.04 0.93 -0.05 3k8bD1 ILE 11 HD13 -0.66 -0.01 -0.08 -0.04 0.88 0.09 3k8bD1 THR 12 H -0.13 0.65 0.21 -0.55 8.28 8.46 3k8bD1 THR 12 HA 0.07 0.02 0.35 -0.75 4.39 4.08 3k8bD1 THR 12 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 3k8bD1 THR 12 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 3k8bD1 GLY 13 H 0.07 0.19 -0.45 -0.55 8.43 7.69 3k8bD1 GLY 13 HA2 0.09 0.03 0.32 -0.51 4.01 3.95 3k8bD1 GLY 13 HA3 0.08 0.11 0.23 -0.51 4.01 3.92 3k8bD1 LEU 14 H 0.24 0.28 -0.47 -0.55 8.37 7.88 3k8bD1 LEU 14 HA -0.03 0.04 0.23 -0.75 4.35 3.84 3k8bD1 LEU 14 HB2 0.32 0.33 0.18 -0.04 1.64 2.42 3k8bD1 LEU 14 HB3 0.54 -0.00 0.01 -0.04 1.64 2.15 3k8bD1 LEU 14 HG -0.08 -0.04 -0.01 -0.04 1.64 1.47 3k8bD1 LEU 14 HD13 -0.89 -0.02 -0.10 -0.04 0.93 -0.12 3k8bD1 LEU 14 HD23 -0.78 -0.00 -0.05 -0.04 0.89 0.01 3k8bD1 TRP 15 H 0.56 0.54 -0.18 -0.55 7.97 8.34 3k8bD1 TRP 15 HA 0.23 -0.02 0.40 -0.75 4.62 4.47 3k8bD1 TRP 15 HB2 0.43 -0.01 0.03 -0.04 3.23 3.63 3k8bD1 TRP 15 HB3 0.16 0.13 0.10 -0.04 3.23 3.58 3k8bD1 TRP 15 HD1 0.07 0.04 -0.13 -0.04 7.22 7.16 3k8bD1 TRP 15 HE1 0.06 0.01 -0.05 -0.04 10.20 10.18 3k8bD1 TRP 15 HE3 0.49 0.01 -0.05 -0.04 7.59 7.99 3k8bD1 TRP 15 HZ2 0.09 0.02 -0.01 -0.04 7.44 7.50 3k8bD1 TRP 15 HZ3 0.23 -0.01 -0.09 -0.04 7.13 7.22 3k8bD1 TRP 15 HH2 0.18 0.37 -0.11 -0.04 7.19 7.59 3k8bD1 GLY 16 H 0.26 0.41 -0.21 -0.55 8.43 8.34 3k8bD1 GLY 16 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.68 3k8bD1 GLY 16 HA3 0.08 0.03 0.32 -0.51 4.01 3.93 3k8bD1 LYS 17 H 0.00 0.23 -0.92 -0.55 8.42 7.18 3k8bD1 LYS 17 HA -0.05 0.10 0.78 -0.75 4.32 4.39 3k8bD1 LYS 17 HB2 0.15 0.04 -0.23 -0.04 1.87 1.79 3k8bD1 LYS 17 HB3 0.49 0.05 -0.05 -0.04 1.79 2.24 3k8bD1 LYS 17 HG2 0.01 -0.04 0.08 -0.04 1.46 1.46 3k8bD1 LYS 17 HG3 0.03 0.01 0.05 -0.04 1.46 1.50 3k8bD1 LYS 17 HD2 0.13 0.02 -0.05 -0.04 1.69 1.75 3k8bD1 LYS 17 HD3 0.27 -0.01 -0.02 -0.04 1.68 1.87 3k8bD1 LYS 17 HE2 0.08 -0.03 -0.00 -0.04 2.99 3.00 3k8bD1 LYS 17 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 3k8bD1 VAL 18 H -0.19 0.42 0.16 -0.55 8.24 8.07 3k8bD1 VAL 18 HA -0.47 0.07 0.63 -0.75 4.13 3.60 3k8bD1 VAL 18 HB -0.57 0.05 0.07 -0.04 2.12 1.63 3k8bD1 VAL 18 HG13 -0.30 -0.03 -0.28 -0.04 0.97 0.32 3k8bD1 VAL 18 HG23 0.09 0.06 0.04 -0.04 0.95 1.10 3k8bD1 ASN 19 H -0.59 0.19 0.14 -0.55 8.53 7.72 3k8bD1 ASN 19 HA -0.24 0.15 0.63 -0.75 4.76 4.56 3k8bD1 ASN 19 HB2 -0.35 0.18 0.20 -0.04 2.88 2.87 3k8bD1 ASN 19 HB3 -0.18 -0.34 0.28 -0.04 2.79 2.51 3k8bD1 ASN 19 HD21 -0.09 0.04 0.04 -0.04 7.03 6.98 3k8bD1 ASN 19 HD22 -0.16 0.11 0.03 -0.04 7.74 7.69 3k8bD1 VAL 20 H -0.24 0.34 0.11 -0.55 8.24 7.90 3k8bD1 VAL 20 HA -0.20 0.09 0.16 -0.75 4.13 3.43 3k8bD1 VAL 20 HB -0.10 0.02 -0.05 -0.04 2.12 1.96 3k8bD1 VAL 20 HG13 -0.34 0.04 0.03 -0.04 0.97 0.65 3k8bD1 VAL 20 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.76 3k8bD1 ALA 21 H -0.09 0.04 -0.27 -0.55 8.40 7.53 3k8bD1 ALA 21 HA -0.03 0.15 0.63 -0.75 4.34 4.33 3k8bD1 ALA 21 HB3 -0.04 0.02 0.07 -0.04 1.41 1.41 3k8bD1 ASP 22 H -0.07 0.05 -0.03 -0.55 8.40 7.80 3k8bD1 ASP 22 HA -0.03 0.11 0.43 -0.75 4.63 4.38 3k8bD1 ASP 22 HB2 -0.04 -0.10 0.20 -0.04 2.71 2.74 3k8bD1 ASP 22 HB3 0.02 0.08 -0.02 -0.04 2.70 2.73 3k8bD1 CYS 23 H -0.10 0.31 0.08 -0.55 8.50 8.24 3k8bD1 CYS 23 HA -0.03 0.04 0.47 -0.75 4.58 4.30 3k8bD1 CYS 23 HB2 -0.18 0.33 -0.00 -0.04 2.97 3.08 3k8bD1 CYS 23 HB3 -0.12 -0.01 -0.07 -0.04 2.97 2.73 3k8bD1 GLY 24 H -0.04 0.03 -1.17 -0.55 8.43 6.70 3k8bD1 GLY 24 HA2 0.03 0.03 0.48 -0.51 4.01 4.04 3k8bD1 GLY 24 HA3 0.01 0.27 0.06 -0.51 4.01 3.85 3k8bD1 ALA 25 H -0.02 0.84 0.14 -0.55 8.40 8.82 3k8bD1 ALA 25 HA -0.01 -0.04 0.50 -0.75 4.34 4.04 3k8bD1 ALA 25 HB3 -0.02 0.05 0.18 -0.04 1.41 1.58 3k8bD1 GLU 26 H -0.02 0.43 -0.45 -0.55 8.60 8.02 3k8bD1 GLU 26 HA -0.02 0.06 0.42 -0.75 4.29 4.00 3k8bD1 GLU 26 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 3k8bD1 GLU 26 HB3 -0.03 0.11 0.05 -0.04 1.99 2.09 3k8bD1 GLU 26 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.15 3k8bD1 GLU 26 HG3 -0.03 -0.10 0.07 -0.04 2.34 2.25 3k8bD1 ALA 27 H -0.00 0.42 -0.19 -0.55 8.40 8.08 3k8bD1 ALA 27 HA 0.01 0.09 0.66 -0.75 4.34 4.34 3k8bD1 ALA 27 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 3k8bD1 LEU 28 H 0.01 0.30 -0.29 -0.55 8.37 7.84 3k8bD1 LEU 28 HA 0.01 0.09 0.67 -0.75 4.35 4.37 3k8bD1 LEU 28 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 3k8bD1 LEU 28 HB3 -0.01 0.10 -0.01 -0.04 1.64 1.68 3k8bD1 LEU 28 HG -0.14 -0.01 -0.02 -0.04 1.64 1.42 3k8bD1 LEU 28 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 3k8bD1 LEU 28 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 3k8bD1 ALA 29 H -0.01 0.72 0.09 -0.55 8.40 8.65 3k8bD1 ALA 29 HA -0.01 0.06 0.37 -0.75 4.34 4.00 3k8bD1 ALA 29 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 3k8bD1 ARG 30 H -0.00 0.30 -0.63 -0.55 8.46 7.58 3k8bD1 ARG 30 HA -0.03 -0.00 0.33 -0.75 4.34 3.88 3k8bD1 ARG 30 HB2 0.01 0.17 0.12 -0.04 1.90 2.16 3k8bD1 ARG 30 HB3 0.00 -0.04 -0.07 -0.04 1.80 1.65 3k8bD1 ARG 30 HG2 -0.04 -0.08 -0.02 -0.04 1.67 1.50 3k8bD1 ARG 30 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 3k8bD1 ARG 30 HD2 -0.01 0.07 -0.00 -0.04 3.22 3.23 3k8bD1 ARG 30 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 3k8bD1 LEU 31 H 0.04 0.52 -0.11 -0.55 8.37 8.28 3k8bD1 LEU 31 HA 0.21 0.02 0.42 -0.75 4.35 4.24 3k8bD1 LEU 31 HB2 0.10 0.04 0.16 -0.04 1.64 1.90 3k8bD1 LEU 31 HB3 0.05 0.02 0.18 -0.04 1.64 1.85 3k8bD1 LEU 31 HG 0.09 0.01 -0.40 -0.04 1.64 1.29 3k8bD1 LEU 31 HD13 0.07 -0.02 0.01 -0.04 0.93 0.94 3k8bD1 LEU 31 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 3k8bD1 LEU 32 H -0.00 0.31 -0.82 -0.55 8.37 7.31 3k8bD1 LEU 32 HA -0.03 0.08 0.37 -0.75 4.35 4.02 3k8bD1 LEU 32 HB2 -0.02 0.36 -0.03 -0.04 1.64 1.91 3k8bD1 LEU 32 HB3 -0.00 -0.02 -0.10 -0.04 1.64 1.47 3k8bD1 LEU 32 HG 0.06 -0.08 -0.09 -0.04 1.64 1.49 3k8bD1 LEU 32 HD13 -0.09 0.01 -0.21 -0.04 0.93 0.60 3k8bD1 LEU 32 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 3k8bD1 ILE 33 H -0.06 0.24 -0.06 -0.55 8.25 7.82 3k8bD1 ILE 33 HA -0.05 0.20 0.92 -0.75 4.18 4.50 3k8bD1 ILE 33 HB -0.06 -0.03 0.14 -0.04 1.89 1.91 3k8bD1 ILE 33 HG12 -0.02 -0.13 -0.00 -0.04 1.49 1.29 3k8bD1 ILE 33 HG13 -0.02 0.08 -0.19 -0.04 1.21 1.04 3k8bD1 ILE 33 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.75 3k8bD1 ILE 33 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 3k8bD1 VAL 34 H -0.15 0.41 0.17 -0.55 8.24 8.12 3k8bD1 VAL 34 HA -0.28 0.06 0.61 -0.75 4.13 3.76 3k8bD1 VAL 34 HB -0.50 0.12 -0.03 -0.04 2.12 1.67 3k8bD1 VAL 34 HG13 -1.03 -0.02 -0.08 -0.04 0.97 -0.21 3k8bD1 VAL 34 HG23 -0.15 -0.02 0.03 -0.04 0.95 0.77 3k8bD1 TYR 35 H -0.19 0.25 -0.37 -0.55 8.29 7.42 3k8bD1 TYR 35 HA -0.55 0.18 0.23 -0.75 4.56 3.67 3k8bD1 TYR 35 HB2 -0.74 0.09 0.28 -0.04 3.06 2.65 3k8bD1 TYR 35 HB3 -1.98 -0.10 0.15 -0.04 2.98 1.01 3k8bD1 TYR 35 HD2 0.03 0.06 0.04 -0.04 7.15 7.23 3k8bD1 TYR 35 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.81 3k8bD1 PRO 36 HA -0.07 0.22 0.12 -0.51 4.44 4.20 3k8bD1 PRO 36 HB2 0.08 -0.03 -0.04 -0.04 2.28 2.25 3k8bD1 PRO 36 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 3k8bD1 PRO 36 HG2 0.07 -0.00 -0.02 -0.04 2.03 2.04 3k8bD1 PRO 36 HG3 -0.03 0.21 -0.09 -0.04 2.03 2.08 3k8bD1 PRO 36 HD2 0.13 0.04 -0.02 -0.04 3.68 3.78 3k8bD1 PRO 36 HD3 -0.12 0.25 -0.40 -0.04 3.65 3.33 3k8bD1 TRP 37 H -0.12 0.14 -0.33 -0.55 7.97 7.12 3k8bD1 TRP 37 HA 0.06 0.12 0.56 -0.75 4.62 4.61 3k8bD1 TRP 37 HB2 0.06 0.01 0.08 -0.04 3.23 3.34 3k8bD1 TRP 37 HB3 0.07 0.01 0.08 -0.04 3.23 3.35 3k8bD1 TRP 37 HD1 0.16 -0.01 -0.18 -0.04 7.22 7.15 3k8bD1 TRP 37 HE1 0.08 -0.04 -0.03 -0.04 10.20 10.17 3k8bD1 TRP 37 HE3 0.10 -0.01 -0.04 -0.04 7.59 7.60 3k8bD1 TRP 37 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.39 3k8bD1 TRP 37 HZ3 0.15 0.05 0.01 -0.04 7.13 7.30 3k8bD1 TRP 37 HH2 0.31 0.02 0.03 -0.04 7.19 7.51 3k8bD1 THR 38 H -0.37 0.49 -0.12 -0.55 8.28 7.73 3k8bD1 THR 38 HA 0.41 0.04 0.33 -0.75 4.39 4.42 3k8bD1 THR 38 HB 0.29 -0.06 0.08 -0.04 4.32 4.59 3k8bD1 THR 38 HG23 -0.30 0.02 0.08 -0.04 1.22 0.97 3k8bD1 GLN 39 H 0.10 0.36 -0.59 -0.55 8.47 7.80 3k8bD1 GLN 39 HA 0.30 0.05 0.44 -0.75 4.36 4.40 3k8bD1 GLN 39 HB2 0.08 0.15 0.04 -0.04 2.15 2.39 3k8bD1 GLN 39 HB3 0.09 -0.05 0.02 -0.04 2.02 2.05 3k8bD1 GLN 39 HG2 0.08 -0.06 0.05 -0.04 2.40 2.43 3k8bD1 GLN 39 HG3 0.06 -0.05 0.07 -0.04 2.39 2.43 3k8bD1 GLN 39 HE21 0.02 -0.09 0.09 -0.04 6.97 6.95 3k8bD1 GLN 39 HE22 0.01 0.33 0.15 -0.04 7.69 8.14 3k8bD1 ARG 40 H 0.03 0.41 -0.39 -0.55 8.46 7.96 3k8bD1 ARG 40 HA -0.07 0.05 0.34 -0.75 4.34 3.91 3k8bD1 ARG 40 HB2 -0.08 0.09 0.14 -0.04 1.90 2.02 3k8bD1 ARG 40 HB3 -0.47 0.04 0.03 -0.04 1.80 1.36 3k8bD1 ARG 40 HG2 -0.26 0.02 0.01 -0.04 1.67 1.41 3k8bD1 ARG 40 HG3 -0.11 -0.04 0.10 -0.04 1.67 1.58 3k8bD1 ARG 40 HD2 -0.07 -0.04 0.03 -0.04 3.22 3.11 3k8bD1 ARG 40 HD3 -0.07 0.02 0.05 -0.04 3.22 3.18 3k8bD1 PHE 41 H -0.06 0.33 -0.30 -0.55 8.34 7.75 3k8bD1 PHE 41 HA -0.25 0.15 0.63 -0.75 4.62 4.39 3k8bD1 PHE 41 HB2 -0.81 0.11 0.05 -0.04 3.15 2.45 3k8bD1 PHE 41 HB3 -0.57 -0.03 0.11 -0.04 3.06 2.53 3k8bD1 PHE 41 HD2 -0.06 0.07 0.07 -0.04 7.28 7.32 3k8bD1 PHE 41 HE2 0.12 0.20 -0.03 -0.04 7.38 7.63 3k8bD1 PHE 41 HZ 0.11 -0.02 0.18 -0.04 7.32 7.56 3k8bD1 PHE 42 H -0.06 0.40 -0.73 -0.55 8.34 7.40 3k8bD1 PHE 42 HA -0.46 0.12 0.85 -0.75 4.62 4.38 3k8bD1 PHE 42 HB2 -0.12 0.08 0.09 -0.04 3.15 3.15 3k8bD1 PHE 42 HB3 -0.59 -0.11 0.11 -0.04 3.06 2.43 3k8bD1 PHE 42 HD2 -0.66 0.04 -0.07 -0.04 7.28 6.55 3k8bD1 PHE 42 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 3k8bD1 PHE 42 HZ 0.22 -0.02 -0.08 -0.04 7.32 7.40 3k8bD1 ALA 43 H -0.07 0.25 -0.14 -0.55 8.40 7.89 3k8bD1 ALA 43 HA 0.04 0.16 0.54 -0.75 4.34 4.33 3k8bD1 ALA 43 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 3k8bD1 SER 44 H -0.01 0.11 -0.13 -0.55 8.46 7.88 3k8bD1 SER 44 HA 0.09 0.09 0.39 -0.75 4.49 4.30 3k8bD1 SER 44 HB2 0.21 0.02 -0.10 -0.04 3.95 4.04 3k8bD1 SER 44 HB3 0.07 0.03 0.05 -0.04 3.93 4.04 3k8bD1 PHE 45 H 0.31 0.11 -0.35 -0.55 8.34 7.85 3k8bD1 PHE 45 HA 0.03 -0.03 0.37 -0.75 4.62 4.23 3k8bD1 PHE 45 HB2 0.09 0.30 -0.09 -0.04 3.15 3.41 3k8bD1 PHE 45 HB3 0.03 -0.11 -0.10 -0.04 3.06 2.84 3k8bD1 PHE 45 HD2 -0.01 -0.05 -0.14 -0.04 7.28 7.03 3k8bD1 PHE 45 HE2 -0.08 -0.00 -0.05 -0.04 7.38 7.21 3k8bD1 PHE 45 HZ -0.57 0.01 -0.04 -0.04 7.32 6.67 3k8bD1 GLY 46 H 0.17 0.29 -0.57 -0.55 8.43 7.77 3k8bD1 GLY 46 HA2 0.08 0.12 0.24 -0.51 4.01 3.94 3k8bD1 GLY 46 HA3 0.08 0.03 0.45 -0.51 4.01 4.05 3k8bD1 ASN 47 H 0.06 0.19 0.17 -0.55 8.53 8.40 3k8bD1 ASN 47 HA 0.04 -0.00 0.41 -0.75 4.76 4.45 3k8bD1 ASN 47 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 3k8bD1 ASN 47 HB3 0.03 0.03 0.18 -0.04 2.79 3.00 3k8bD1 ASN 47 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 3k8bD1 ASN 47 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 3k8bD1 LEU 48 H 0.05 0.26 0.25 -0.55 8.37 8.38 3k8bD1 LEU 48 HA 0.05 0.13 0.68 -0.75 4.35 4.46 3k8bD1 LEU 48 HB2 0.06 0.01 0.10 -0.04 1.64 1.78 3k8bD1 LEU 48 HB3 0.06 -0.00 0.14 -0.04 1.64 1.80 3k8bD1 LEU 48 HG 0.10 0.29 -0.24 -0.04 1.64 1.75 3k8bD1 LEU 48 HD13 0.12 0.10 0.00 -0.04 0.93 1.11 3k8bD1 LEU 48 HD23 0.16 0.02 -0.37 -0.04 0.89 0.65 3k8bD1 SER 49 H 0.03 0.06 -0.06 -0.55 8.46 7.95 3k8bD1 SER 49 HA 0.03 0.22 0.44 -0.75 4.49 4.42 3k8bD1 SER 49 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 3k8bD1 SER 49 HB3 0.03 -0.02 0.09 -0.04 3.93 3.98 3k8bD1 SER 50 H 0.02 0.15 -0.32 -0.55 8.46 7.76 3k8bD1 SER 50 HA 0.01 0.24 0.38 -0.75 4.49 4.37 3k8bD1 SER 50 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 3k8bD1 SER 50 HB3 0.01 0.13 -0.16 -0.04 3.93 3.87 3k8bD1 PRO 51 HA -0.01 0.17 0.46 -0.51 4.44 4.55 3k8bD1 PRO 51 HB2 -0.01 -0.06 0.10 -0.04 2.28 2.27 3k8bD1 PRO 51 HB3 -0.02 0.09 0.06 -0.04 2.02 2.11 3k8bD1 PRO 51 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 3k8bD1 PRO 51 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 3k8bD1 PRO 51 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 3k8bD1 PRO 51 HD3 0.00 0.23 0.14 -0.04 3.65 3.97 3k8bD1 THR 52 H -0.00 0.16 -0.10 -0.55 8.28 7.79 3k8bD1 THR 52 HA -0.01 0.10 0.34 -0.75 4.39 4.07 3k8bD1 THR 52 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 3k8bD1 THR 52 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.09 3k8bD1 ALA 53 H 0.00 0.01 -0.38 -0.55 8.40 7.48 3k8bD1 ALA 53 HA 0.01 0.03 0.33 -0.75 4.34 3.95 3k8bD1 ALA 53 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 3k8bD1 ILE 54 H 0.01 0.58 -0.04 -0.55 8.25 8.25 3k8bD1 ILE 54 HA 0.03 0.01 0.43 -0.75 4.18 3.89 3k8bD1 ILE 54 HB 0.00 0.07 0.17 -0.04 1.89 2.10 3k8bD1 ILE 54 HG12 0.02 0.01 0.00 -0.04 1.49 1.49 3k8bD1 ILE 54 HG13 0.03 -0.15 0.10 -0.04 1.21 1.15 3k8bD1 ILE 54 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 3k8bD1 ILE 54 HD13 0.01 0.17 -0.27 -0.04 0.88 0.74 3k8bD1 LEU 55 H -0.00 0.54 -0.27 -0.55 8.37 8.09 3k8bD1 LEU 55 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 3k8bD1 LEU 55 HB2 -0.01 0.06 0.15 -0.04 1.64 1.79 3k8bD1 LEU 55 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.46 3k8bD1 LEU 55 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 3k8bD1 LEU 55 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 3k8bD1 LEU 55 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 3k8bD1 GLY 56 H -0.01 0.58 0.05 -0.55 8.43 8.51 3k8bD1 GLY 56 HA2 -0.01 0.03 0.50 -0.51 4.01 4.01 3k8bD1 GLY 56 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.74 3k8bD1 ASN 57 H -0.00 0.53 -0.16 -0.55 8.53 8.35 3k8bD1 ASN 57 HA -0.01 0.00 0.37 -0.75 4.76 4.37 3k8bD1 ASN 57 HB2 0.02 0.34 0.14 -0.04 2.88 3.34 3k8bD1 ASN 57 HB3 -0.00 -0.14 0.08 -0.04 2.79 2.69 3k8bD1 ASN 57 HD21 0.07 0.04 -0.07 -0.04 7.03 7.03 3k8bD1 ASN 57 HD22 0.04 0.10 0.03 -0.04 7.74 7.87 3k8bD1 PRO 58 HA -0.05 0.12 0.37 -0.51 4.44 4.37 3k8bD1 PRO 58 HB2 -0.06 -0.04 0.20 -0.04 2.28 2.34 3k8bD1 PRO 58 HB3 -0.04 0.02 0.12 -0.04 2.02 2.07 3k8bD1 PRO 58 HG2 -0.02 0.01 0.13 -0.04 2.03 2.11 3k8bD1 PRO 58 HG3 -0.03 0.07 0.12 -0.04 2.03 2.16 3k8bD1 PRO 58 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 3k8bD1 PRO 58 HD3 -0.02 0.34 0.13 -0.04 3.65 4.05 3k8bD1 MET 59 H -0.13 0.20 -0.04 -0.55 8.47 7.95 3k8bD1 MET 59 HA -0.27 0.06 0.24 -0.75 4.52 3.81 3k8bD1 MET 59 HB2 -0.32 0.07 0.11 -0.04 2.15 1.98 3k8bD1 MET 59 HB3 -1.08 0.00 -0.07 -0.04 2.03 0.84 3k8bD1 MET 59 HG2 -0.19 -0.01 0.00 -0.04 2.63 2.39 3k8bD1 MET 59 HG3 -0.11 0.01 0.06 -0.04 2.56 2.47 3k8bD1 MET 59 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.93 3k8bD1 VAL 60 H -0.19 0.16 -0.19 -0.55 8.24 7.47 3k8bD1 VAL 60 HA -0.03 0.04 0.54 -0.75 4.13 3.93 3k8bD1 VAL 60 HB -0.00 0.19 0.09 -0.04 2.12 2.36 3k8bD1 VAL 60 HG13 0.02 0.01 -0.17 -0.04 0.97 0.78 3k8bD1 VAL 60 HG23 0.23 -0.01 -0.01 -0.04 0.95 1.12 3k8bD1 ARG 61 H -0.06 0.55 -0.17 -0.55 8.46 8.22 3k8bD1 ARG 61 HA -0.02 -0.04 0.44 -0.75 4.34 3.97 3k8bD1 ARG 61 HB2 -0.05 0.24 0.18 -0.04 1.90 2.24 3k8bD1 ARG 61 HB3 -0.03 -0.12 0.01 -0.04 1.80 1.62 3k8bD1 ARG 61 HG2 -0.02 -0.10 0.07 -0.04 1.67 1.58 3k8bD1 ARG 61 HG3 -0.03 0.34 -0.06 -0.04 1.67 1.88 3k8bD1 ARG 61 HD2 -0.02 0.12 0.03 -0.04 3.22 3.31 3k8bD1 ARG 61 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3k8bD1 ALA 62 H -0.09 0.39 -0.21 -0.55 8.40 7.95 3k8bD1 ALA 62 HA -0.01 0.02 0.53 -0.75 4.34 4.11 3k8bD1 ALA 62 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 3k8bD1 HIS 63 H -0.01 0.36 -0.34 -0.55 8.41 7.88 3k8bD1 HIS 63 HA 0.06 0.04 0.63 -0.75 4.63 4.61 3k8bD1 HIS 63 HB2 -0.05 0.12 0.16 -0.04 3.26 3.46 3k8bD1 HIS 63 HB3 0.11 0.05 0.23 -0.04 3.20 3.55 3k8bD1 HIS 63 HD2 0.18 -0.01 0.04 -0.04 6.97 7.14 3k8bD1 HIS 63 HE1 0.52 0.02 -0.07 -0.04 7.75 8.18 3k8bD1 GLY 64 H 0.05 0.81 0.10 -0.55 8.43 8.84 3k8bD1 GLY 64 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.75 3k8bD1 GLY 64 HA3 0.00 0.13 -0.08 -0.51 4.01 3.55 3k8bD1 LYS 65 H 0.01 0.40 -0.49 -0.55 8.42 7.78 3k8bD1 LYS 65 HA 0.02 0.17 0.55 -0.75 4.32 4.31 3k8bD1 LYS 65 HB2 0.00 0.09 0.19 -0.04 1.87 2.11 3k8bD1 LYS 65 HB3 0.02 0.18 0.14 -0.04 1.79 2.08 3k8bD1 LYS 65 HG2 0.03 0.01 -0.17 -0.04 1.46 1.28 3k8bD1 LYS 65 HG3 0.01 -0.09 -0.11 -0.04 1.46 1.23 3k8bD1 LYS 65 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3k8bD1 LYS 65 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 3k8bD1 LYS 65 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 3k8bD1 LYS 65 HE3 -0.00 -0.08 -0.05 -0.04 2.99 2.82 3k8bD1 LYS 66 H 0.04 0.47 -0.10 -0.55 8.42 8.29 3k8bD1 LYS 66 HA 0.06 -0.04 0.34 -0.75 4.32 3.93 3k8bD1 LYS 66 HB2 0.12 0.11 0.17 -0.04 1.87 2.22 3k8bD1 LYS 66 HB3 0.08 -0.06 0.02 -0.04 1.79 1.79 3k8bD1 LYS 66 HG2 0.06 -0.07 0.04 -0.04 1.46 1.45 3k8bD1 LYS 66 HG3 0.06 0.07 0.13 -0.04 1.46 1.68 3k8bD1 LYS 66 HD2 0.22 0.01 0.03 -0.04 1.69 1.90 3k8bD1 LYS 66 HD3 0.11 -0.06 -0.00 -0.04 1.68 1.69 3k8bD1 LYS 66 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.92 3k8bD1 LYS 66 HE3 0.05 0.07 0.02 -0.04 2.99 3.08 3k8bD1 VAL 67 H -0.06 0.66 -0.13 -0.55 8.24 8.16 3k8bD1 VAL 67 HA 0.00 0.04 0.51 -0.75 4.13 3.93 3k8bD1 VAL 67 HB 0.01 0.10 0.07 -0.04 2.12 2.25 3k8bD1 VAL 67 HG13 0.16 -0.02 -0.11 -0.04 0.97 0.96 3k8bD1 VAL 67 HG23 -0.31 0.02 -0.08 -0.04 0.95 0.54 3k8bD1 LEU 68 H 0.14 0.59 -0.19 -0.55 8.37 8.36 3k8bD1 LEU 68 HA 0.60 -0.00 0.62 -0.75 4.35 4.81 3k8bD1 LEU 68 HB2 0.14 0.29 0.24 -0.04 1.64 2.27 3k8bD1 LEU 68 HB3 0.20 -0.04 0.01 -0.04 1.64 1.77 3k8bD1 LEU 68 HG 0.20 0.00 -0.01 -0.04 1.64 1.80 3k8bD1 LEU 68 HD13 -0.01 -0.01 -0.40 -0.04 0.93 0.47 3k8bD1 LEU 68 HD23 0.45 -0.04 0.02 -0.04 0.89 1.28 3k8bD1 THR 69 H 0.19 0.88 0.15 -0.55 8.28 8.95 3k8bD1 THR 69 HA 0.37 -0.02 0.46 -0.75 4.39 4.45 3k8bD1 THR 69 HB 0.10 0.14 0.04 -0.04 4.32 4.56 3k8bD1 THR 69 HG23 0.10 -0.02 -0.05 -0.04 1.22 1.21 3k8bD1 SER 70 H 0.17 0.20 -1.09 -0.55 8.46 7.19 3k8bD1 SER 70 HA -0.06 0.03 0.33 -0.75 4.49 4.05 3k8bD1 SER 70 HB2 0.01 0.25 0.18 -0.04 3.95 4.35 3k8bD1 SER 70 HB3 -0.02 0.03 0.06 -0.04 3.93 3.95 3k8bD1 PHE 71 H 0.25 0.41 0.12 -0.55 8.34 8.58 3k8bD1 PHE 71 HA 0.15 0.01 0.53 -0.75 4.62 4.57 3k8bD1 PHE 71 HB2 0.32 0.17 0.18 -0.04 3.15 3.77 3k8bD1 PHE 71 HB3 0.25 -0.07 0.00 -0.04 3.06 3.20 3k8bD1 PHE 71 HD2 0.15 0.01 0.03 -0.04 7.28 7.42 3k8bD1 PHE 71 HE2 0.07 -0.02 -0.02 -0.04 7.38 7.37 3k8bD1 PHE 71 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 3k8bD1 GLY 72 H 0.09 0.48 -0.52 -0.55 8.43 7.93 3k8bD1 GLY 72 HA2 -1.56 -0.04 0.43 -0.51 4.01 2.33 3k8bD1 GLY 72 HA3 -0.64 0.11 0.24 -0.51 4.01 3.21 3k8bD1 ASP 73 H -0.08 0.51 -0.33 -0.55 8.40 7.96 3k8bD1 ASP 73 HA -0.11 0.05 0.59 -0.75 4.63 4.40 3k8bD1 ASP 73 HB2 -0.21 0.22 0.14 -0.04 2.71 2.82 3k8bD1 ASP 73 HB3 -0.17 -0.07 0.08 -0.04 2.70 2.50 3k8bD1 ALA 74 H -0.08 0.30 -0.47 -0.55 8.40 7.61 3k8bD1 ALA 74 HA -0.00 0.13 0.52 -0.75 4.34 4.23 3k8bD1 ALA 74 HB3 0.08 0.06 0.07 -0.04 1.41 1.58 3k8bD1 VAL 75 H -0.37 0.46 0.07 -0.55 8.24 7.85 3k8bD1 VAL 75 HA -0.49 -0.03 0.33 -0.75 4.13 3.18 3k8bD1 VAL 75 HB -0.87 0.10 0.10 -0.04 2.12 1.41 3k8bD1 VAL 75 HG13 -0.36 -0.02 -0.20 -0.04 0.97 0.35 3k8bD1 VAL 75 HG23 -0.65 0.05 -0.03 -0.04 0.95 0.28 3k8bD1 LYS 76 H -0.30 0.34 -0.51 -0.55 8.42 7.40 3k8bD1 LYS 76 HA -0.16 0.01 0.35 -0.75 4.32 3.77 3k8bD1 LYS 76 HB2 -0.14 0.13 0.06 -0.04 1.87 1.88 3k8bD1 LYS 76 HB3 -0.09 -0.03 -0.07 -0.04 1.79 1.56 3k8bD1 LYS 76 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.33 3k8bD1 LYS 76 HG3 -0.10 -0.05 -0.02 -0.04 1.46 1.25 3k8bD1 LYS 76 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 3k8bD1 LYS 76 HD3 -0.05 0.17 0.01 -0.04 1.68 1.76 3k8bD1 LYS 76 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 3k8bD1 LYS 76 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 3k8bD1 ASN 77 H -0.14 0.33 -0.37 -0.55 8.53 7.80 3k8bD1 ASN 77 HA -0.11 0.12 0.91 -0.75 4.76 4.93 3k8bD1 ASN 77 HB2 -0.05 0.01 0.14 -0.04 2.88 2.94 3k8bD1 ASN 77 HB3 -0.05 -0.06 0.01 -0.04 2.79 2.65 3k8bD1 ASN 77 HD21 -0.05 -0.00 -0.11 -0.04 7.03 6.82 3k8bD1 ASN 77 HD22 -0.05 -0.01 -0.10 -0.04 7.74 7.54 3k8bD1 LEU 78 H -0.23 0.24 -0.02 -0.55 8.37 7.81 3k8bD1 LEU 78 HA -0.14 0.15 0.52 -0.75 4.35 4.13 3k8bD1 LEU 78 HB2 -0.61 -0.04 0.03 -0.04 1.64 0.99 3k8bD1 LEU 78 HB3 -1.09 -0.04 0.09 -0.04 1.64 0.55 3k8bD1 LEU 78 HG -0.56 0.30 -0.06 -0.04 1.64 1.29 3k8bD1 LEU 78 HD13 -0.50 -0.01 0.04 -0.04 0.93 0.42 3k8bD1 LEU 78 HD23 -1.65 -0.04 -0.02 -0.04 0.89 -0.87 3k8bD1 ASP 79 H -0.05 0.12 -0.19 -0.55 8.40 7.74 3k8bD1 ASP 79 HA 0.10 0.24 0.74 -0.75 4.63 4.95 3k8bD1 ASP 79 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 3k8bD1 ASP 79 HB3 0.03 0.04 0.21 -0.04 2.70 2.93 3k8bD1 ASN 80 H 0.03 0.10 -0.45 -0.55 8.53 7.67 3k8bD1 ASN 80 HA 0.03 0.10 0.58 -0.75 4.76 4.72 3k8bD1 ASN 80 HB2 -0.01 0.00 -0.37 -0.04 2.88 2.46 3k8bD1 ASN 80 HB3 -0.01 0.10 -0.06 -0.04 2.79 2.78 3k8bD1 ASN 80 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 3k8bD1 ASN 80 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 3k8bD1 ILE 81 H 0.07 0.06 -0.01 -0.55 8.25 7.82 3k8bD1 ILE 81 HA 0.12 0.13 0.40 -0.75 4.18 4.08 3k8bD1 ILE 81 HB 0.11 0.03 0.12 -0.04 1.89 2.11 3k8bD1 ILE 81 HG12 0.04 -0.05 0.07 -0.04 1.49 1.51 3k8bD1 ILE 81 HG13 0.03 0.05 0.28 -0.04 1.21 1.53 3k8bD1 ILE 81 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3k8bD1 ILE 81 HD13 0.15 0.02 0.01 -0.04 0.88 1.02 3k8bD1 LYS 82 H 0.08 0.12 -0.21 -0.55 8.42 7.85 3k8bD1 LYS 82 HA 0.09 0.11 0.49 -0.75 4.32 4.25 3k8bD1 LYS 82 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 3k8bD1 LYS 82 HB3 0.07 0.03 0.07 -0.04 1.79 1.92 3k8bD1 LYS 82 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.36 3k8bD1 LYS 82 HG3 0.04 0.05 -0.41 -0.04 1.46 1.10 3k8bD1 LYS 82 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 3k8bD1 LYS 82 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 3k8bD1 LYS 82 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3k8bD1 LYS 82 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.89 3k8bD1 ASN 83 H 0.05 0.17 -0.13 -0.55 8.53 8.06 3k8bD1 ASN 83 HA 0.02 0.05 0.56 -0.75 4.76 4.63 3k8bD1 ASN 83 HB2 0.01 0.16 0.17 -0.04 2.88 3.18 3k8bD1 ASN 83 HB3 -0.00 0.00 0.00 -0.04 2.79 2.75 3k8bD1 ASN 83 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 3k8bD1 ASN 83 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 3k8bD1 THR 84 H 0.06 0.33 -0.33 -0.55 8.28 7.80 3k8bD1 THR 84 HA -0.08 0.04 0.42 -0.75 4.39 4.02 3k8bD1 THR 84 HB 0.11 0.18 0.09 -0.04 4.32 4.66 3k8bD1 THR 84 HG23 -0.32 -0.01 -0.11 -0.04 1.22 0.74 3k8bD1 PHE 85 H 0.20 0.31 -0.23 -0.55 8.34 8.07 3k8bD1 PHE 85 HA -0.08 0.11 0.67 -0.75 4.62 4.57 3k8bD1 PHE 85 HB2 -0.08 0.11 0.01 -0.04 3.15 3.15 3k8bD1 PHE 85 HB3 -0.13 -0.05 -0.02 -0.04 3.06 2.82 3k8bD1 PHE 85 HD2 -0.15 0.14 -0.01 -0.04 7.28 7.22 3k8bD1 PHE 85 HE2 -0.23 -0.03 -0.09 -0.04 7.38 6.98 3k8bD1 PHE 85 HZ -0.30 0.03 -0.43 -0.04 7.32 6.59 3k8bD1 SER 86 H 0.02 0.29 -0.48 -0.55 8.46 7.74 3k8bD1 SER 86 HA 0.02 0.13 0.45 -0.75 4.49 4.33 3k8bD1 SER 86 HB2 0.01 0.13 0.18 -0.04 3.95 4.23 3k8bD1 SER 86 HB3 -0.00 0.08 0.15 -0.04 3.93 4.12 3k8bD1 GLN 87 H -0.03 0.25 -0.09 -0.55 8.47 8.06 3k8bD1 GLN 87 HA -0.01 0.08 0.47 -0.75 4.36 4.14 3k8bD1 GLN 87 HB2 -0.04 0.06 0.12 -0.04 2.15 2.24 3k8bD1 GLN 87 HB3 -0.04 0.05 -0.03 -0.04 2.02 1.96 3k8bD1 GLN 87 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.37 3k8bD1 GLN 87 HG3 -0.02 -0.00 0.06 -0.04 2.39 2.39 3k8bD1 GLN 87 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 3k8bD1 GLN 87 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 3k8bD1 LEU 88 H -0.01 0.15 -0.39 -0.55 8.37 7.58 3k8bD1 LEU 88 HA 0.05 0.07 0.66 -0.75 4.35 4.38 3k8bD1 LEU 88 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 3k8bD1 LEU 88 HB3 0.13 -0.00 0.05 -0.04 1.64 1.78 3k8bD1 LEU 88 HG -0.05 -0.05 -0.05 -0.04 1.64 1.46 3k8bD1 LEU 88 HD13 -0.27 0.03 0.01 -0.04 0.93 0.65 3k8bD1 LEU 88 HD23 0.10 -0.00 0.01 -0.04 0.89 0.96 3k8bD1 SER 89 H 0.02 0.29 -0.32 -0.55 8.46 7.90 3k8bD1 SER 89 HA -0.02 0.23 0.74 -0.75 4.49 4.69 3k8bD1 SER 89 HB2 0.01 0.30 0.30 -0.04 3.95 4.52 3k8bD1 SER 89 HB3 -0.01 0.02 0.16 -0.04 3.93 4.05 3k8bD1 GLU 90 H -0.01 0.47 0.03 -0.55 8.60 8.54 3k8bD1 GLU 90 HA -0.03 0.03 0.53 -0.75 4.29 4.08 3k8bD1 GLU 90 HB2 -0.02 0.16 0.16 -0.04 2.09 2.35 3k8bD1 GLU 90 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 3k8bD1 GLU 90 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 3k8bD1 GLU 90 HG3 -0.01 0.09 0.11 -0.04 2.34 2.49 3k8bD1 LEU 91 H -0.01 0.24 -0.42 -0.55 8.37 7.64 3k8bD1 LEU 91 HA -0.07 0.04 0.39 -0.75 4.35 3.95 3k8bD1 LEU 91 HB2 -0.05 0.04 0.11 -0.04 1.64 1.69 3k8bD1 LEU 91 HB3 -0.02 0.05 0.19 -0.04 1.64 1.81 3k8bD1 LEU 91 HG -0.33 0.02 -0.25 -0.04 1.64 1.04 3k8bD1 LEU 91 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 3k8bD1 LEU 91 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.74 3k8bD1 HIS 92 H 0.11 0.60 -0.02 -0.55 8.41 8.55 3k8bD1 HIS 92 HA -0.05 0.05 0.26 -0.75 4.63 4.13 3k8bD1 HIS 92 HB2 -0.10 0.17 0.18 -0.04 3.26 3.46 3k8bD1 HIS 92 HB3 0.13 -0.05 0.02 -0.04 3.20 3.26 3k8bD1 HIS 92 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3k8bD1 HIS 92 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 3k8bD1 CYS 93 H -0.04 0.44 -0.23 -0.55 8.50 8.13 3k8bD1 CYS 93 HA -0.25 0.16 1.17 -0.75 4.58 4.91 3k8bD1 CYS 93 HB2 -0.24 0.13 0.10 -0.04 2.97 2.92 3k8bD1 CYS 93 HB3 -0.95 -0.02 -0.06 -0.04 2.97 1.90 3k8bD1 ASP 94 H -0.08 0.42 0.09 -0.55 8.40 8.28 3k8bD1 ASP 94 HA 0.06 0.09 0.43 -0.75 4.63 4.46 3k8bD1 ASP 94 HB2 -0.03 0.20 0.24 -0.04 2.71 3.08 3k8bD1 ASP 94 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 3k8bD1 LYS 95 H -0.10 0.31 0.12 -0.55 8.42 8.20 3k8bD1 LYS 95 HA -0.16 0.15 0.61 -0.75 4.32 4.17 3k8bD1 LYS 95 HB2 -0.08 -0.00 0.10 -0.04 1.87 1.85 3k8bD1 LYS 95 HB3 -0.10 0.04 -0.00 -0.04 1.79 1.68 3k8bD1 LYS 95 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 3k8bD1 LYS 95 HG3 -0.07 0.02 0.08 -0.04 1.46 1.45 3k8bD1 LYS 95 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 3k8bD1 LYS 95 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 3k8bD1 LYS 95 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.94 3k8bD1 LYS 95 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3k8bD1 LEU 96 H -0.15 -0.03 -0.27 -0.55 8.37 7.37 3k8bD1 LEU 96 HA -0.08 0.18 0.87 -0.75 4.35 4.57 3k8bD1 LEU 96 HB2 -0.15 0.33 0.09 -0.04 1.64 1.87 3k8bD1 LEU 96 HB3 -0.09 -0.00 -0.09 -0.04 1.64 1.42 3k8bD1 LEU 96 HG -0.08 -0.03 0.00 -0.04 1.64 1.49 3k8bD1 LEU 96 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.76 3k8bD1 LEU 96 HD23 -0.35 -0.03 -0.15 -0.04 0.89 0.32 3k8bD1 HIS 97 H -0.06 0.01 -0.33 -0.55 8.41 7.48 3k8bD1 HIS 97 HA 0.17 0.10 0.34 -0.75 4.63 4.50 3k8bD1 HIS 97 HB2 0.18 0.11 -0.09 -0.04 3.26 3.42 3k8bD1 HIS 97 HB3 0.18 -0.09 0.12 -0.04 3.20 3.37 3k8bD1 HIS 97 HD2 0.07 -0.04 -0.12 -0.04 6.97 6.83 3k8bD1 HIS 97 HE1 0.07 0.01 0.05 -0.04 7.75 7.83 3k8bD1 VAL 98 H 0.11 0.71 0.12 -0.55 8.24 8.63 3k8bD1 VAL 98 HA -0.11 0.10 0.81 -0.75 4.13 4.18 3k8bD1 VAL 98 HB 0.26 -0.06 0.00 -0.04 2.12 2.28 3k8bD1 VAL 98 HG13 -0.34 -0.01 -0.04 -0.04 0.97 0.54 3k8bD1 VAL 98 HG23 -0.28 0.08 -0.03 -0.04 0.95 0.69 3k8bD1 ASP 99 H 0.15 0.14 0.09 -0.55 8.40 8.23 3k8bD1 ASP 99 HA 0.09 0.20 0.50 -0.75 4.63 4.66 3k8bD1 ASP 99 HB2 0.06 0.11 0.12 -0.04 2.71 2.95 3k8bD1 ASP 99 HB3 0.03 -0.09 0.12 -0.04 2.70 2.72 3k8bD1 PRO 100 HA -1.80 0.10 0.27 -0.51 4.44 2.49 3k8bD1 PRO 100 HB2 -0.11 0.01 -0.01 -0.04 2.28 2.14 3k8bD1 PRO 100 HB3 -0.06 0.07 0.14 -0.04 2.02 2.13 3k8bD1 PRO 100 HG2 -0.03 0.05 0.11 -0.04 2.03 2.12 3k8bD1 PRO 100 HG3 0.38 0.11 0.16 -0.04 2.03 2.65 3k8bD1 PRO 100 HD2 -0.13 0.05 0.20 -0.04 3.68 3.76 3k8bD1 PRO 100 HD3 0.05 0.23 0.30 -0.04 3.65 4.19 3k8bD1 GLU 101 H -0.15 0.14 -0.40 -0.55 8.60 7.64 3k8bD1 GLU 101 HA -0.04 0.07 0.49 -0.75 4.29 4.05 3k8bD1 GLU 101 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 3k8bD1 GLU 101 HB3 -0.02 0.02 0.01 -0.04 1.99 1.95 3k8bD1 GLU 101 HG2 0.03 0.04 -0.05 -0.04 2.34 2.32 3k8bD1 GLU 101 HG3 0.04 -0.01 -0.31 -0.04 2.34 2.02 3k8bD1 ASN 102 H -0.15 0.66 -0.19 -0.55 8.53 8.31 3k8bD1 ASN 102 HA 0.04 0.04 0.46 -0.75 4.76 4.54 3k8bD1 ASN 102 HB2 -0.00 0.12 -0.00 -0.04 2.88 2.95 3k8bD1 ASN 102 HB3 0.11 0.01 0.04 -0.04 2.79 2.90 3k8bD1 ASN 102 HD21 0.23 -0.05 0.06 -0.04 7.03 7.24 3k8bD1 ASN 102 HD22 0.01 0.44 0.17 -0.04 7.74 8.32 3k8bD1 PHE 103 H -0.27 0.29 -0.25 -0.55 8.34 7.55 3k8bD1 PHE 103 HA 0.01 0.06 0.52 -0.75 4.62 4.46 3k8bD1 PHE 103 HB2 0.01 0.11 0.12 -0.04 3.15 3.35 3k8bD1 PHE 103 HB3 -0.03 -0.06 0.08 -0.04 3.06 3.02 3k8bD1 PHE 103 HD2 -0.03 0.07 -0.01 -0.04 7.28 7.26 3k8bD1 PHE 103 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.12 3k8bD1 PHE 103 HZ -0.02 0.06 -0.16 -0.04 7.32 7.15 3k8bD1 ARG 104 H 0.09 0.36 -0.16 -0.55 8.46 8.20 3k8bD1 ARG 104 HA 0.12 0.01 0.44 -0.75 4.34 4.15 3k8bD1 ARG 104 HB2 0.07 0.00 0.14 -0.04 1.90 2.06 3k8bD1 ARG 104 HB3 0.04 0.25 0.21 -0.04 1.80 2.26 3k8bD1 ARG 104 HG2 0.07 -0.07 0.07 -0.04 1.67 1.70 3k8bD1 ARG 104 HG3 0.06 -0.00 0.02 -0.04 1.67 1.71 3k8bD1 ARG 104 HD2 0.03 0.06 -0.06 -0.04 3.22 3.21 3k8bD1 ARG 104 HD3 0.04 -0.05 -0.35 -0.04 3.22 2.82 3k8bD1 LEU 105 H 0.02 0.36 -0.21 -0.55 8.37 8.01 3k8bD1 LEU 105 HA -0.06 -0.00 0.40 -0.75 4.35 3.92 3k8bD1 LEU 105 HB2 -0.12 0.08 0.18 -0.04 1.64 1.73 3k8bD1 LEU 105 HB3 -0.58 -0.00 0.05 -0.04 1.64 1.07 3k8bD1 LEU 105 HG -0.05 0.19 0.02 -0.04 1.64 1.76 3k8bD1 LEU 105 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 3k8bD1 LEU 105 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 3k8bD1 LEU 106 H 0.11 0.48 -0.21 -0.55 8.37 8.21 3k8bD1 LEU 106 HA 0.10 0.08 0.59 -0.75 4.35 4.37 3k8bD1 LEU 106 HB2 0.16 0.05 0.12 -0.04 1.64 1.93 3k8bD1 LEU 106 HB3 0.21 0.06 0.14 -0.04 1.64 2.01 3k8bD1 LEU 106 HG 0.23 -0.06 -0.11 -0.04 1.64 1.66 3k8bD1 LEU 106 HD13 0.11 -0.03 0.00 -0.04 0.93 0.98 3k8bD1 LEU 106 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.01 3k8bD1 GLY 107 H 0.15 0.51 -0.17 -0.55 8.43 8.37 3k8bD1 GLY 107 HA2 0.08 -0.00 0.43 -0.51 4.01 4.01 3k8bD1 GLY 107 HA3 0.14 0.09 0.34 -0.51 4.01 4.06 3k8bD1 ASP 108 H 0.09 0.66 0.05 -0.55 8.40 8.65 3k8bD1 ASP 108 HA 0.09 -0.03 0.37 -0.75 4.63 4.31 3k8bD1 ASP 108 HB2 0.07 0.12 0.13 -0.04 2.71 2.99 3k8bD1 ASP 108 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.74 3k8bD1 ILE 109 H 0.09 0.33 -0.64 -0.55 8.25 7.47 3k8bD1 ILE 109 HA 0.06 -0.01 0.60 -0.75 4.18 4.08 3k8bD1 ILE 109 HB 0.11 0.20 0.22 -0.04 1.89 2.37 3k8bD1 ILE 109 HG12 0.15 -0.07 -0.04 -0.04 1.49 1.49 3k8bD1 ILE 109 HG13 0.33 0.15 0.01 -0.04 1.21 1.65 3k8bD1 ILE 109 HG23 0.05 -0.01 -0.00 -0.04 0.93 0.92 3k8bD1 ILE 109 HD13 0.11 -0.03 -0.22 -0.04 0.88 0.71 3k8bD1 LEU 110 H 0.01 0.68 0.16 -0.55 8.37 8.67 3k8bD1 LEU 110 HA -0.08 -0.00 0.53 -0.75 4.35 4.05 3k8bD1 LEU 110 HB2 -0.15 0.04 0.16 -0.04 1.64 1.65 3k8bD1 LEU 110 HB3 -0.15 0.11 0.26 -0.04 1.64 1.82 3k8bD1 LEU 110 HG -0.26 -0.02 -0.14 -0.04 1.64 1.17 3k8bD1 LEU 110 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.72 3k8bD1 LEU 110 HD23 -0.95 -0.01 -0.00 -0.04 0.89 -0.11 3k8bD1 ILE 111 H -0.00 0.63 -0.14 -0.55 8.25 8.19 3k8bD1 ILE 111 HA -0.08 -0.02 0.33 -0.75 4.18 3.65 3k8bD1 ILE 111 HB 0.08 0.21 0.08 -0.04 1.89 2.22 3k8bD1 ILE 111 HG12 0.10 0.21 -0.03 -0.04 1.49 1.73 3k8bD1 ILE 111 HG13 0.16 -0.05 -0.08 -0.04 1.21 1.20 3k8bD1 ILE 111 HG23 0.25 -0.03 -0.10 -0.04 0.93 1.01 3k8bD1 ILE 111 HD13 0.29 0.04 -0.21 -0.04 0.88 0.96 3k8bD1 ILE 112 H -0.01 0.39 -0.24 -0.55 8.25 7.84 3k8bD1 ILE 112 HA -0.04 -0.01 0.47 -0.75 4.18 3.85 3k8bD1 ILE 112 HB 0.00 0.11 0.18 -0.04 1.89 2.14 3k8bD1 ILE 112 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 3k8bD1 ILE 112 HG13 0.04 -0.04 0.02 -0.04 1.21 1.19 3k8bD1 ILE 112 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.80 3k8bD1 ILE 112 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 3k8bD1 VAL 113 H -0.07 0.66 -0.03 -0.55 8.24 8.25 3k8bD1 VAL 113 HA -0.08 0.00 0.52 -0.75 4.13 3.81 3k8bD1 VAL 113 HB -0.09 0.15 0.22 -0.04 2.12 2.35 3k8bD1 VAL 113 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 3k8bD1 VAL 113 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.82 3k8bD1 LEU 114 H -0.25 0.77 -0.07 -0.55 8.37 8.27 3k8bD1 LEU 114 HA -0.14 0.01 0.53 -0.75 4.35 3.99 3k8bD1 LEU 114 HB2 -0.82 0.05 0.07 -0.04 1.64 0.90 3k8bD1 LEU 114 HB3 -0.65 -0.05 -0.01 -0.04 1.64 0.89 3k8bD1 LEU 114 HG -0.31 0.19 -0.04 -0.04 1.64 1.44 3k8bD1 LEU 114 HD13 -0.68 -0.03 -0.13 -0.04 0.93 0.04 3k8bD1 LEU 114 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 3k8bD1 ALA 115 H -0.52 0.90 0.05 -0.55 8.40 8.28 3k8bD1 ALA 115 HA -0.32 -0.03 0.51 -0.75 4.34 3.75 3k8bD1 ALA 115 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 3k8bD1 ALA 116 H -0.14 0.58 -0.30 -0.55 8.40 8.00 3k8bD1 ALA 116 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 3k8bD1 ALA 116 HB3 -0.12 0.09 0.14 -0.04 1.41 1.48 3k8bD1 HIS 117 H -0.08 0.30 -0.25 -0.55 8.41 7.83 3k8bD1 HIS 117 HA -0.22 0.04 0.21 -0.75 4.63 3.91 3k8bD1 HIS 117 HB2 -0.29 0.08 0.18 -0.04 3.26 3.20 3k8bD1 HIS 117 HB3 -0.86 0.02 0.04 -0.04 3.20 2.35 3k8bD1 HIS 117 HD2 -0.43 0.06 0.04 -0.04 6.97 6.59 3k8bD1 HIS 117 HE1 -0.17 -0.10 0.03 -0.04 7.75 7.46 3k8bD1 PHE 118 H 0.21 0.42 -0.00 -0.55 8.34 8.41 3k8bD1 PHE 118 HA 0.03 0.12 0.68 -0.75 4.62 4.70 3k8bD1 PHE 118 HB2 0.07 0.06 0.04 -0.04 3.15 3.29 3k8bD1 PHE 118 HB3 0.07 -0.10 0.01 -0.04 3.06 3.00 3k8bD1 PHE 118 HD2 -0.09 0.19 0.04 -0.04 7.28 7.37 3k8bD1 PHE 118 HE2 -0.17 -0.04 -0.06 -0.04 7.38 7.07 3k8bD1 PHE 118 HZ -0.18 0.07 -0.15 -0.04 7.32 7.02 3k8bD1 SER 119 H 0.09 0.56 -0.02 -0.55 8.46 8.55 3k8bD1 SER 119 HA 0.08 0.15 0.34 -0.75 4.49 4.30 3k8bD1 SER 119 HB2 0.05 -0.36 0.30 -0.04 3.95 3.90 3k8bD1 SER 119 HB3 0.02 0.07 0.10 -0.04 3.93 4.08 3k8bD1 LYS 120 H 0.07 0.13 0.15 -0.55 8.42 8.21 3k8bD1 LYS 120 HA 0.08 0.05 0.23 -0.75 4.32 3.93 3k8bD1 LYS 120 HB2 0.05 0.04 0.01 -0.04 1.87 1.93 3k8bD1 LYS 120 HB3 0.05 -0.02 0.06 -0.04 1.79 1.84 3k8bD1 LYS 120 HG2 0.04 -0.00 0.10 -0.04 1.46 1.56 3k8bD1 LYS 120 HG3 0.04 0.02 0.11 -0.04 1.46 1.59 3k8bD1 LYS 120 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3k8bD1 LYS 120 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3k8bD1 LYS 120 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 3k8bD1 LYS 120 HE3 0.03 -0.00 0.03 -0.04 2.99 3.00 3k8bD1 ASP 121 H 0.14 0.32 -0.77 -0.55 8.40 7.54 3k8bD1 ASP 121 HA 0.08 -0.02 0.50 -0.75 4.63 4.43 3k8bD1 ASP 121 HB2 0.25 0.20 0.01 -0.04 2.71 3.12 3k8bD1 ASP 121 HB3 0.15 -0.06 -0.08 -0.04 2.70 2.67 3k8bD1 PHE 122 H 0.24 1.39 -0.03 -0.55 8.34 9.38 3k8bD1 PHE 122 HA -0.07 0.01 0.63 -0.75 4.62 4.43 3k8bD1 PHE 122 HB2 0.04 0.05 0.04 -0.04 3.15 3.23 3k8bD1 PHE 122 HB3 0.02 -0.04 0.10 -0.04 3.06 3.10 3k8bD1 PHE 122 HD2 -0.19 0.02 -0.11 -0.04 7.28 6.96 3k8bD1 PHE 122 HE2 -0.33 -0.00 -0.10 -0.04 7.38 6.91 3k8bD1 PHE 122 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.14 3k8bD1 THR 123 H -0.16 0.17 0.07 -0.55 8.28 7.81 3k8bD1 THR 123 HA -0.01 0.27 0.43 -0.75 4.39 4.32 3k8bD1 THR 123 HB -0.03 -0.04 0.12 -0.04 4.32 4.34 3k8bD1 THR 123 HG23 0.00 0.08 -0.05 -0.04 1.22 1.21 3k8bD1 PRO 124 HA -0.03 0.10 0.41 -0.51 4.44 4.41 3k8bD1 PRO 124 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 3k8bD1 PRO 124 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 3k8bD1 PRO 124 HG2 0.00 0.07 0.09 -0.04 2.03 2.16 3k8bD1 PRO 124 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 3k8bD1 PRO 124 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 3k8bD1 PRO 124 HD3 0.00 0.24 0.21 -0.04 3.65 4.06 3k8bD1 GLU 125 H -0.04 0.16 -0.20 -0.55 8.60 7.98 3k8bD1 GLU 125 HA -0.02 0.09 0.39 -0.75 4.29 4.00 3k8bD1 GLU 125 HB2 -0.02 0.05 -0.11 -0.04 2.09 1.97 3k8bD1 GLU 125 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 3k8bD1 GLU 125 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 3k8bD1 GLU 125 HG3 -0.01 0.07 -0.00 -0.04 2.34 2.35 3k8bD1 CYS 126 H -0.13 0.12 -0.33 -0.55 8.50 7.61 3k8bD1 CYS 126 HA -0.03 0.06 0.38 -0.75 4.58 4.23 3k8bD1 CYS 126 HB2 -0.14 -0.03 0.15 -0.04 2.97 2.91 3k8bD1 CYS 126 HB3 -0.52 0.02 0.11 -0.04 2.97 2.54 3k8bD1 GLN 127 H -0.43 0.85 -0.04 -0.55 8.47 8.31 3k8bD1 GLN 127 HA -0.32 0.04 0.42 -0.75 4.36 3.76 3k8bD1 GLN 127 HB2 -0.19 0.05 -0.07 -0.04 2.15 1.90 3k8bD1 GLN 127 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 3k8bD1 GLN 127 HG2 0.07 -0.00 -0.34 -0.04 2.40 2.09 3k8bD1 GLN 127 HG3 0.20 -0.04 -0.09 -0.04 2.39 2.42 3k8bD1 GLN 127 HE21 0.09 0.01 -0.06 -0.04 6.97 6.98 3k8bD1 GLN 127 HE22 0.11 -0.02 -0.08 -0.04 7.69 7.66 3k8bD1 ALA 128 H -0.04 0.68 -0.18 -0.55 8.40 8.32 3k8bD1 ALA 128 HA 0.04 0.01 0.39 -0.75 4.34 4.03 3k8bD1 ALA 128 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 3k8bD1 ALA 129 H 0.03 0.41 -0.32 -0.55 8.40 7.97 3k8bD1 ALA 129 HA 0.09 0.01 0.55 -0.75 4.34 4.23 3k8bD1 ALA 129 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3k8bD1 TRP 130 H 0.25 0.56 -0.12 -0.55 7.97 8.11 3k8bD1 TRP 130 HA 0.10 0.01 0.47 -0.75 4.62 4.44 3k8bD1 TRP 130 HB2 0.08 0.18 0.15 -0.04 3.23 3.60 3k8bD1 TRP 130 HB3 0.22 -0.04 -0.00 -0.04 3.23 3.37 3k8bD1 TRP 130 HD1 -0.05 0.09 -0.05 -0.04 7.22 7.16 3k8bD1 TRP 130 HE1 0.03 0.15 0.13 -0.04 10.20 10.47 3k8bD1 TRP 130 HE3 0.05 -0.05 0.04 -0.04 7.59 7.59 3k8bD1 TRP 130 HZ2 0.28 0.09 -0.02 -0.04 7.44 7.75 3k8bD1 TRP 130 HZ3 0.05 -0.01 -0.06 -0.04 7.13 7.07 3k8bD1 TRP 130 HH2 0.43 -0.00 -0.08 -0.04 7.19 7.50 3k8bD1 GLN 131 H 0.20 0.46 -0.29 -0.55 8.47 8.31 3k8bD1 GLN 131 HA 0.19 0.06 0.63 -0.75 4.36 4.49 3k8bD1 GLN 131 HB2 0.12 0.16 0.13 -0.04 2.15 2.52 3k8bD1 GLN 131 HB3 0.09 0.00 -0.05 -0.04 2.02 2.02 3k8bD1 GLN 131 HG2 0.15 0.01 -0.03 -0.04 2.40 2.49 3k8bD1 GLN 131 HG3 0.09 -0.01 -0.04 -0.04 2.39 2.39 3k8bD1 GLN 131 HE21 0.11 -0.03 -0.04 -0.04 6.97 6.96 3k8bD1 GLN 131 HE22 0.13 0.03 -0.06 -0.04 7.69 7.75 3k8bD1 LYS 132 H 0.11 0.39 -0.22 -0.55 8.42 8.14 3k8bD1 LYS 132 HA 0.01 0.02 0.37 -0.75 4.32 3.96 3k8bD1 LYS 132 HB2 -0.02 0.09 0.18 -0.04 1.87 2.08 3k8bD1 LYS 132 HB3 0.12 0.13 0.24 -0.04 1.79 2.23 3k8bD1 LYS 132 HG2 -0.59 -0.01 -0.19 -0.04 1.46 0.63 3k8bD1 LYS 132 HG3 -0.28 -0.02 0.02 -0.04 1.46 1.14 3k8bD1 LYS 132 HD2 -0.24 0.00 0.02 -0.04 1.69 1.43 3k8bD1 LYS 132 HD3 -0.16 -0.04 0.04 -0.04 1.68 1.48 3k8bD1 LYS 132 HE2 -1.90 -0.06 -0.08 -0.04 2.99 0.91 3k8bD1 LYS 132 HE3 -0.95 0.00 -0.08 -0.04 2.99 1.92 3k8bD1 LEU 133 H 0.21 0.63 -0.04 -0.55 8.37 8.62 3k8bD1 LEU 133 HA 0.50 0.03 0.39 -0.75 4.35 4.51 3k8bD1 LEU 133 HB2 -0.19 0.03 0.09 -0.04 1.64 1.53 3k8bD1 LEU 133 HB3 -0.09 0.06 0.08 -0.04 1.64 1.65 3k8bD1 LEU 133 HG 0.06 -0.05 -0.20 -0.04 1.64 1.41 3k8bD1 LEU 133 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.41 3k8bD1 LEU 133 HD23 -0.42 0.02 -0.06 -0.04 0.89 0.38 3k8bD1 VAL 134 H 0.20 0.34 -0.47 -0.55 8.24 7.76 3k8bD1 VAL 134 HA 0.33 -0.00 0.42 -0.75 4.13 4.12 3k8bD1 VAL 134 HB 0.21 0.30 0.24 -0.04 2.12 2.83 3k8bD1 VAL 134 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.96 3k8bD1 VAL 134 HG23 0.11 -0.01 0.08 -0.04 0.95 1.09 3k8bD1 ARG 135 H 0.12 0.64 -0.12 -0.55 8.46 8.55 3k8bD1 ARG 135 HA 0.10 -0.02 0.45 -0.75 4.34 4.12 3k8bD1 ARG 135 HB2 0.04 0.14 0.21 -0.04 1.90 2.25 3k8bD1 ARG 135 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.70 3k8bD1 ARG 135 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 3k8bD1 ARG 135 HG3 0.06 -0.05 0.03 -0.04 1.67 1.68 3k8bD1 ARG 135 HD2 0.09 -0.07 -0.01 -0.04 3.22 3.19 3k8bD1 ARG 135 HD3 0.08 0.27 0.00 -0.04 3.22 3.54 3k8bD1 VAL 136 H 0.08 0.50 -0.22 -0.55 8.24 8.06 3k8bD1 VAL 136 HA 0.02 0.04 0.36 -0.75 4.13 3.79 3k8bD1 VAL 136 HB 0.06 -0.05 0.06 -0.04 2.12 2.15 3k8bD1 VAL 136 HG13 -0.15 0.07 -0.01 -0.04 0.97 0.84 3k8bD1 VAL 136 HG23 0.32 0.01 0.06 -0.04 0.95 1.29 3k8bD1 VAL 137 H 0.04 0.49 -0.18 -0.55 8.24 8.04 3k8bD1 VAL 137 HA -0.41 0.06 0.53 -0.75 4.13 3.55 3k8bD1 VAL 137 HB -0.03 0.08 0.17 -0.04 2.12 2.30 3k8bD1 VAL 137 HG13 -1.31 -0.01 -0.13 -0.04 0.97 -0.52 3k8bD1 VAL 137 HG23 -0.07 0.06 0.04 -0.04 0.95 0.94 3k8bD1 ALA 138 H 0.01 0.64 -0.02 -0.55 8.40 8.49 3k8bD1 ALA 138 HA -0.09 0.00 0.37 -0.75 4.34 3.86 3k8bD1 ALA 138 HB3 0.18 0.04 0.01 -0.04 1.41 1.60 3k8bD1 HIS 139 H 0.10 0.24 -0.68 -0.55 8.41 7.53 3k8bD1 HIS 139 HA 0.08 0.05 0.50 -0.75 4.63 4.50 3k8bD1 HIS 139 HB2 0.03 0.09 0.06 -0.04 3.26 3.40 3k8bD1 HIS 139 HB3 -0.00 0.07 0.11 -0.04 3.20 3.33 3k8bD1 HIS 139 HD2 0.01 0.01 -0.27 -0.04 6.97 6.67 3k8bD1 HIS 139 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 3k8bD1 ALA 140 H 0.01 0.52 -0.08 -0.55 8.40 8.31 3k8bD1 ALA 140 HA 0.05 0.03 0.56 -0.75 4.34 4.22 3k8bD1 ALA 140 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 3k8bD1 LEU 141 H -0.14 0.26 -0.57 -0.55 8.37 7.37 3k8bD1 LEU 141 HA -0.13 0.13 0.51 -0.75 4.35 4.11 3k8bD1 LEU 141 HB2 -0.47 0.29 0.06 -0.04 1.64 1.47 3k8bD1 LEU 141 HB3 -0.75 0.05 -0.03 -0.04 1.64 0.87 3k8bD1 LEU 141 HG -0.59 -0.02 -0.08 -0.04 1.64 0.91 3k8bD1 LEU 141 HD13 -1.75 -0.02 -0.05 -0.04 0.93 -0.93 3k8bD1 LEU 141 HD23 -0.16 -0.00 -0.13 -0.04 0.89 0.56 3k8bD1 ALA 142 H 0.04 0.30 -0.17 -0.55 8.40 8.02 3k8bD1 ALA 142 HA 0.30 0.13 0.78 -0.75 4.34 4.79 3k8bD1 ALA 142 HB3 0.25 0.00 0.16 -0.04 1.41 1.78 3k8bD1 ARG 143 H -0.03 0.16 -0.58 -0.55 8.46 7.46 3k8bD1 ARG 143 HA -0.09 0.02 0.26 -0.75 4.34 3.77 3k8bD1 ARG 143 HB2 -0.05 0.00 0.05 -0.04 1.90 1.86 3k8bD1 ARG 143 HB3 -0.03 0.07 0.14 -0.04 1.80 1.93 3k8bD1 ARG 143 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.57 3k8bD1 ARG 143 HG3 -0.07 -0.01 -0.30 -0.04 1.67 1.25 3k8bD1 ARG 143 HD2 0.01 -0.04 0.06 -0.04 3.22 3.22 3k8bD1 ARG 143 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 3k8bD1 LYS 144 H -0.02 0.12 -0.39 -0.55 8.42 7.58 3k8bD1 LYS 144 HA -0.05 0.03 0.27 -0.75 4.32 3.81 3k8bD1 LYS 144 HB2 -0.03 -0.07 -0.16 -0.04 1.87 1.57 3k8bD1 LYS 144 HB3 -0.06 0.05 -0.18 -0.04 1.79 1.56 3k8bD1 LYS 144 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.29 3k8bD1 LYS 144 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 3k8bD1 LYS 144 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.49 3k8bD1 LYS 144 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 3k8bD1 LYS 144 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3k8bD1 LYS 144 HE3 -0.04 -0.01 -0.08 -0.04 2.99 2.81 3k8bD1 TYR 145 H 0.14 0.21 -0.40 -0.55 8.29 7.68 3k8bD1 TYR 145 HA 0.11 0.02 0.40 -0.75 4.56 4.34 3k8bD1 TYR 145 HB2 0.08 0.16 0.24 -0.04 3.06 3.51 3k8bD1 TYR 145 HB3 0.06 -0.06 0.07 -0.04 2.98 3.01 3k8bD1 TYR 145 HD2 0.05 -0.01 0.08 -0.04 7.15 7.23 3k8bD1 TYR 145 HE2 0.04 0.10 0.04 -0.04 6.85 6.99 3k8bD1 HIS 146 H 0.25 0.24 -0.04 -0.55 8.41 8.32 3k8bD1 HIS 146 HA 0.02 -0.06 0.15 -0.75 4.63 4.00 3k8bD1 HIS 146 HB2 0.02 -0.10 0.04 -0.04 3.26 3.18 3k8bD1 HIS 146 HB3 0.02 0.20 -0.02 -0.04 3.20 3.36 3k8bD1 HIS 146 HD2 0.03 -0.08 -0.01 -0.04 6.97 6.87 3k8bD1 HIS 146 HE1 0.04 -0.04 0.00 -0.04 7.75 7.71