============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 22 0.840 11.037 4.526 -4.669 -99.200 -91.000 TYR 23 0.840 8.467 -4.326 -3.279 -99.200 -91.000 TRP 26 1.040 3.547 -5.906 -10.048 -99.200 -91.000 TRP6 26 1.020 2.506 -7.762 -9.018 -99.200 -91.000 PHE 31 1.000 0.670 -2.366 -7.838 -99.200 -91.000 TRP 33 1.040 4.905 -0.676 -1.122 -99.200 -91.000 TRP6 33 1.020 3.390 -0.930 0.681 -99.200 -91.000 PHE 34 1.000 6.677 7.187 -4.436 -99.200 -91.000 TYR 36 0.840 7.045 10.650 -0.929 -99.200 -91.000 TYR 37 0.840 3.481 6.788 -0.164 -99.200 -91.000 PHE 46 1.000 0.495 0.932 -3.440 -99.200 -91.000 TRP 49 1.040 11.567 2.974 2.630 -99.200 -91.000 TRP6 49 1.020 13.056 1.963 4.170 -99.200 -91.000 TRP 59 1.040 20.878 4.345 3.988 -99.200 -91.000 TRP6 59 1.020 20.001 6.337 3.056 -99.200 -91.000 PHE 81 1.000 -1.312 -7.231 -3.493 -99.200 -91.000 HIS 83 0.900 2.102 -12.504 1.896 -99.200 -91.000 TYR 86 0.840 7.227 -7.734 12.340 -99.200 -91.000 TYR 90 0.840 14.461 0.946 15.499 -99.200 -91.000 TYR 94 0.840 23.557 11.199 17.011 -99.200 -91.000 TRP 101 1.040 25.188 9.854 8.081 -99.200 -91.000 TRP6 101 1.020 23.029 10.767 8.371 -99.200 -91.000 TYR 104 0.840 21.438 6.306 21.450 -99.200 -91.000 PHE 115 1.000 17.796 2.497 20.005 -99.200 -91.000 HIS 124 0.900 1.050 4.085 17.175 -99.200 -91.000 PHE 129 1.000 16.578 7.659 20.293 -99.200 -91.000 PHE 133 1.000 19.644 11.359 18.333 -99.200 -91.000 PHE 137 1.000 20.146 16.332 7.282 -99.200 -91.000 TRP 145 1.040 14.463 -8.333 7.011 -99.200 -91.000 TRP6 145 1.020 16.709 -7.601 7.155 -99.200 -91.000 HIS 146 0.900 7.388 -12.079 9.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bn6A1 CYS 1 HA -0.01 0.01 0.05 -0.75 4.58 3.87 3bn6A1 CYS 1 HB2 -0.01 0.01 0.01 -0.04 2.97 2.94 3bn6A1 CYS 1 HB3 -0.01 0.03 0.03 -0.04 2.97 2.97 3bn6A1 THR 2 H -0.01 0.17 0.03 -0.55 8.28 7.92 3bn6A1 THR 2 HA -0.02 0.10 0.71 -0.75 4.39 4.43 3bn6A1 THR 2 HB -0.02 -0.05 0.12 -0.04 4.32 4.33 3bn6A1 THR 2 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 3bn6A1 GLU 3 H -0.01 0.43 0.10 -0.55 8.60 8.57 3bn6A1 GLU 3 HA -0.01 0.13 0.68 -0.75 4.29 4.34 3bn6A1 GLU 3 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 3bn6A1 GLU 3 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 3bn6A1 GLU 3 HG2 -0.01 -0.12 0.06 -0.04 2.34 2.23 3bn6A1 GLU 3 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3bn6A1 PRO 4 HA -0.01 0.18 0.55 -0.51 4.44 4.65 3bn6A1 PRO 4 HB2 0.00 0.00 0.12 -0.04 2.28 2.37 3bn6A1 PRO 4 HB3 0.00 -0.09 0.14 -0.04 2.02 2.03 3bn6A1 PRO 4 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 3bn6A1 PRO 4 HG3 0.00 0.07 0.07 -0.04 2.03 2.12 3bn6A1 PRO 4 HD2 -0.00 0.09 0.23 -0.04 3.68 3.97 3bn6A1 PRO 4 HD3 -0.00 0.20 0.27 -0.04 3.65 4.08 3bn6A1 LEU 5 H -0.00 0.50 0.35 -0.55 8.37 8.67 3bn6A1 LEU 5 HA -0.01 0.25 0.65 -0.75 4.35 4.48 3bn6A1 LEU 5 HB2 0.00 -0.10 0.04 -0.04 1.64 1.54 3bn6A1 LEU 5 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 3bn6A1 LEU 5 HG -0.01 0.10 -0.33 -0.04 1.64 1.35 3bn6A1 LEU 5 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.61 3bn6A1 LEU 5 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.52 3bn6A1 GLY 6 H 0.00 -0.05 -0.23 -0.55 8.43 7.61 3bn6A1 GLY 6 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 3bn6A1 GLY 6 HA3 -0.00 0.38 0.91 -0.51 4.01 4.79 3bn6A1 LEU 7 H 0.01 -0.03 0.12 -0.55 8.37 7.92 3bn6A1 LEU 7 HA 0.03 0.26 0.62 -0.75 4.35 4.51 3bn6A1 LEU 7 HB2 0.02 -0.19 0.32 -0.04 1.64 1.75 3bn6A1 LEU 7 HB3 0.04 0.21 0.14 -0.04 1.64 1.98 3bn6A1 LEU 7 HG 0.02 -0.10 -0.08 -0.04 1.64 1.45 3bn6A1 LEU 7 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 3bn6A1 LEU 7 HD23 0.04 0.05 -0.09 -0.04 0.89 0.85 3bn6A1 LYS 8 H 0.02 -0.04 0.13 -0.55 8.42 7.97 3bn6A1 LYS 8 HA 0.04 0.21 0.35 -0.75 4.32 4.16 3bn6A1 LYS 8 HB2 0.01 -0.08 0.13 -0.04 1.87 1.90 3bn6A1 LYS 8 HB3 0.02 -0.10 0.07 -0.04 1.79 1.74 3bn6A1 LYS 8 HG2 0.03 -0.00 -0.19 -0.04 1.46 1.25 3bn6A1 LYS 8 HG3 0.03 0.52 0.02 -0.04 1.46 2.00 3bn6A1 LYS 8 HD2 0.05 0.04 -0.11 -0.04 1.69 1.63 3bn6A1 LYS 8 HD3 0.04 -0.08 -0.09 -0.04 1.68 1.50 3bn6A1 LYS 8 HE2 0.02 -0.08 -0.06 -0.04 2.99 2.83 3bn6A1 LYS 8 HE3 0.03 0.03 -0.11 -0.04 2.99 2.89 3bn6A1 ASP 9 H 0.02 -0.06 -0.31 -0.55 8.40 7.50 3bn6A1 ASP 9 HA 0.02 0.28 0.76 -0.75 4.63 4.94 3bn6A1 ASP 9 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 3bn6A1 ASP 9 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.66 3bn6A1 ASN 10 H 0.03 0.33 -0.57 -0.55 8.53 7.77 3bn6A1 ASN 10 HA 0.02 0.18 0.28 -0.75 4.76 4.49 3bn6A1 ASN 10 HB2 0.01 0.17 -0.22 -0.04 2.88 2.79 3bn6A1 ASN 10 HB3 0.00 -0.07 0.15 -0.04 2.79 2.84 3bn6A1 ASN 10 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.01 3bn6A1 ASN 10 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.64 3bn6A1 THR 11 H 0.01 -0.06 -0.41 -0.55 8.28 7.27 3bn6A1 THR 11 HA -0.01 0.06 0.40 -0.75 4.39 4.10 3bn6A1 THR 11 HB -0.01 0.02 0.00 -0.04 4.32 4.29 3bn6A1 THR 11 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.13 3bn6A1 ILE 12 H 0.00 0.39 -0.10 -0.55 8.25 7.98 3bn6A1 ILE 12 HA -0.02 0.13 0.59 -0.75 4.18 4.13 3bn6A1 ILE 12 HB 0.01 -0.04 -0.06 -0.04 1.89 1.76 3bn6A1 ILE 12 HG12 -0.02 0.14 -0.01 -0.04 1.49 1.56 3bn6A1 ILE 12 HG13 -0.01 -0.10 -0.06 -0.04 1.21 1.00 3bn6A1 ILE 12 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.71 3bn6A1 ILE 12 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.58 3bn6A1 PRO 13 HA -0.05 0.14 0.47 -0.51 4.44 4.49 3bn6A1 PRO 13 HB2 -0.07 -0.14 0.03 -0.04 2.28 2.06 3bn6A1 PRO 13 HB3 -0.05 0.10 0.10 -0.04 2.02 2.13 3bn6A1 PRO 13 HG2 -0.03 -0.11 0.03 -0.04 2.03 1.87 3bn6A1 PRO 13 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 3bn6A1 PRO 13 HD2 -0.03 0.09 0.21 -0.04 3.68 3.92 3bn6A1 PRO 13 HD3 -0.03 0.31 0.24 -0.04 3.65 4.13 3bn6A1 ASN 14 H -0.15 0.16 0.17 -0.55 8.53 8.16 3bn6A1 ASN 14 HA -0.08 0.15 0.39 -0.75 4.76 4.46 3bn6A1 ASN 14 HB2 -0.50 -0.06 0.13 -0.04 2.88 2.42 3bn6A1 ASN 14 HB3 -1.28 -0.01 0.03 -0.04 2.79 1.49 3bn6A1 ASN 14 HD21 -0.24 0.04 0.03 -0.04 7.03 6.83 3bn6A1 ASN 14 HD22 -0.56 -0.04 0.04 -0.04 7.74 7.14 3bn6A1 LYS 15 H -0.13 0.07 -0.19 -0.55 8.42 7.61 3bn6A1 LYS 15 HA -0.04 0.09 0.36 -0.75 4.32 3.97 3bn6A1 LYS 15 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 3bn6A1 LYS 15 HB3 -0.08 -0.03 0.08 -0.04 1.79 1.71 3bn6A1 LYS 15 HG2 -0.06 -0.07 -0.05 -0.04 1.46 1.25 3bn6A1 LYS 15 HG3 -0.02 0.08 -0.27 -0.04 1.46 1.22 3bn6A1 LYS 15 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 3bn6A1 LYS 15 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 3bn6A1 LYS 15 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 3bn6A1 LYS 15 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 3bn6A1 GLN 16 H -0.02 0.51 -0.53 -0.55 8.47 7.88 3bn6A1 GLN 16 HA 0.05 0.09 0.70 -0.75 4.36 4.44 3bn6A1 GLN 16 HB2 -0.01 0.20 0.04 -0.04 2.15 2.34 3bn6A1 GLN 16 HB3 -0.02 0.05 0.23 -0.04 2.02 2.24 3bn6A1 GLN 16 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.27 3bn6A1 GLN 16 HG3 -0.01 -0.11 -0.14 -0.04 2.39 2.09 3bn6A1 GLN 16 HE21 -0.06 0.01 -0.19 -0.04 6.97 6.69 3bn6A1 GLN 16 HE22 -0.06 0.47 0.01 -0.04 7.69 8.07 3bn6A1 ILE 17 H 0.05 0.55 -0.26 -0.55 8.25 8.05 3bn6A1 ILE 17 HA 0.06 0.28 1.11 -0.75 4.18 4.87 3bn6A1 ILE 17 HB 0.12 -0.05 0.09 -0.04 1.89 2.01 3bn6A1 ILE 17 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.33 3bn6A1 ILE 17 HG13 0.04 0.01 -0.30 -0.04 1.21 0.92 3bn6A1 ILE 17 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 3bn6A1 ILE 17 HD13 0.08 -0.00 -0.10 -0.04 0.88 0.82 3bn6A1 THR 18 H 0.09 0.54 0.24 -0.55 8.28 8.60 3bn6A1 THR 18 HA 0.01 0.16 0.93 -0.75 4.39 4.73 3bn6A1 THR 18 HB 0.16 -0.04 0.12 -0.04 4.32 4.52 3bn6A1 THR 18 HG23 0.12 0.01 -0.22 -0.04 1.22 1.08 3bn6A1 ALA 19 H -0.10 0.30 0.22 -0.55 8.40 8.27 3bn6A1 ALA 19 HA -0.57 0.13 0.73 -0.75 4.34 3.88 3bn6A1 ALA 19 HB3 -0.71 0.02 0.10 -0.04 1.41 0.77 3bn6A1 SER 20 H -1.51 0.51 0.38 -0.55 8.46 7.30 3bn6A1 SER 20 HA -1.15 0.08 0.47 -0.75 4.49 3.14 3bn6A1 SER 20 HB2 -0.51 0.03 0.10 -0.04 3.95 3.54 3bn6A1 SER 20 HB3 -2.08 0.09 0.20 -0.04 3.93 2.11 3bn6A1 SER 21 H -0.12 0.26 -0.07 -0.55 8.46 7.98 3bn6A1 SER 21 HA 0.03 0.15 0.38 -0.75 4.49 4.29 3bn6A1 SER 21 HB2 -0.06 0.03 0.16 -0.04 3.95 4.03 3bn6A1 SER 21 HB3 -0.09 0.24 -0.09 -0.04 3.93 3.95 3bn6A1 TYR 22 H -0.06 0.30 0.19 -0.55 8.29 8.17 3bn6A1 TYR 22 HA 0.23 0.27 0.78 -0.75 4.56 5.09 3bn6A1 TYR 22 HB2 0.24 0.30 0.03 -0.04 3.06 3.59 3bn6A1 TYR 22 HB3 0.32 -0.02 -0.14 -0.04 2.98 3.10 3bn6A1 TYR 22 HD2 -0.03 0.01 -0.23 -0.04 7.15 6.87 3bn6A1 TYR 22 HE2 -0.12 0.01 -0.07 -0.04 6.85 6.63 3bn6A1 TYR 23 H 0.13 0.74 0.20 -0.55 8.29 8.81 3bn6A1 TYR 23 HA -0.18 0.01 0.52 -0.75 4.56 4.16 3bn6A1 TYR 23 HB2 -0.31 0.24 -0.38 -0.04 3.06 2.58 3bn6A1 TYR 23 HB3 -0.20 -0.03 0.01 -0.04 2.98 2.72 3bn6A1 TYR 23 HD2 -0.42 0.01 -0.06 -0.04 7.15 6.64 3bn6A1 TYR 23 HE2 -0.26 -0.01 -0.07 -0.04 6.85 6.47 3bn6A1 LYS 24 H -0.50 0.19 0.07 -0.55 8.42 7.62 3bn6A1 LYS 24 HA -0.23 0.43 0.70 -0.75 4.32 4.46 3bn6A1 LYS 24 HB2 -0.23 -0.10 0.03 -0.04 1.87 1.52 3bn6A1 LYS 24 HB3 -0.15 0.04 -0.36 -0.04 1.79 1.27 3bn6A1 LYS 24 HG2 -0.13 0.05 -0.24 -0.04 1.46 1.10 3bn6A1 LYS 24 HG3 -0.40 0.04 -0.40 -0.04 1.46 0.65 3bn6A1 LYS 24 HD2 -0.16 -0.03 -0.14 -0.04 1.69 1.32 3bn6A1 LYS 24 HD3 -0.07 -0.01 -0.36 -0.04 1.68 1.20 3bn6A1 LYS 24 HE2 0.11 0.00 -0.11 -0.04 2.99 2.95 3bn6A1 LYS 24 HE3 -0.48 0.02 -0.10 -0.04 2.99 2.40 3bn6A1 THR 25 H -0.34 0.52 0.12 -0.55 8.28 8.04 3bn6A1 THR 25 HA -0.88 0.00 0.40 -0.75 4.39 3.15 3bn6A1 THR 25 HB -1.00 -0.03 0.09 -0.04 4.32 3.34 3bn6A1 THR 25 HG23 -2.24 0.00 -0.04 -0.04 1.22 -1.10 3bn6A1 TRP 26 H -0.37 0.12 0.21 -0.55 7.97 7.38 3bn6A1 TRP 26 HA -0.12 0.03 0.37 -0.75 4.62 4.15 3bn6A1 TRP 26 HB2 -0.14 0.02 0.22 -0.04 3.23 3.29 3bn6A1 TRP 26 HB3 -0.14 0.01 0.12 -0.04 3.23 3.17 3bn6A1 TRP 26 HD1 -0.29 0.04 -0.12 -0.04 7.22 6.81 3bn6A1 TRP 26 HE1 -1.20 -0.01 -0.09 -0.04 10.20 8.87 3bn6A1 TRP 26 HE3 -0.17 0.01 0.01 -0.04 7.59 7.41 3bn6A1 TRP 26 HZ2 -0.39 0.00 -0.04 -0.04 7.44 6.97 3bn6A1 TRP 26 HZ3 -0.20 0.02 -0.01 -0.04 7.13 6.90 3bn6A1 TRP 26 HH2 -0.30 0.01 -0.02 -0.04 7.19 6.84 3bn6A1 GLY 27 H -0.10 0.35 -0.28 -0.55 8.43 7.86 3bn6A1 GLY 27 HA2 -0.06 0.00 0.20 -0.51 4.01 3.64 3bn6A1 GLY 27 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 3bn6A1 LEU 28 H 0.09 0.68 -0.50 -0.55 8.37 8.09 3bn6A1 LEU 28 HA 0.11 0.12 0.78 -0.75 4.35 4.60 3bn6A1 LEU 28 HB2 0.39 0.07 0.07 -0.04 1.64 2.12 3bn6A1 LEU 28 HB3 0.33 -0.17 0.01 -0.04 1.64 1.76 3bn6A1 LEU 28 HG 0.33 0.26 -0.03 -0.04 1.64 2.17 3bn6A1 LEU 28 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.06 3bn6A1 LEU 28 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.92 3bn6A1 SER 29 H 0.07 0.23 0.16 -0.55 8.46 8.37 3bn6A1 SER 29 HA 0.02 0.08 0.29 -0.75 4.49 4.13 3bn6A1 SER 29 HB2 0.07 0.05 0.12 -0.04 3.95 4.15 3bn6A1 SER 29 HB3 0.06 -0.03 0.10 -0.04 3.93 4.01 3bn6A1 ALA 30 H 0.10 0.02 -0.41 -0.55 8.40 7.57 3bn6A1 ALA 30 HA -0.12 0.09 0.39 -0.75 4.34 3.94 3bn6A1 ALA 30 HB3 0.07 0.00 0.03 -0.04 1.41 1.46 3bn6A1 PHE 31 H 0.14 0.59 -0.40 -0.55 8.34 8.12 3bn6A1 PHE 31 HA -0.96 0.21 0.84 -0.75 4.62 3.95 3bn6A1 PHE 31 HB2 -0.16 0.14 0.16 -0.04 3.15 3.25 3bn6A1 PHE 31 HB3 -0.02 -0.13 0.22 -0.04 3.06 3.08 3bn6A1 PHE 31 HD2 0.28 -0.05 -0.07 -0.04 7.28 7.40 3bn6A1 PHE 31 HE2 0.44 -0.02 -0.06 -0.04 7.38 7.71 3bn6A1 PHE 31 HZ 0.42 -0.00 -0.05 -0.04 7.32 7.65 3bn6A1 SER 32 H -0.64 0.29 -0.33 -0.55 8.46 7.24 3bn6A1 SER 32 HA -0.20 0.23 0.79 -0.75 4.49 4.56 3bn6A1 SER 32 HB2 -1.19 -0.00 0.12 -0.04 3.95 2.84 3bn6A1 SER 32 HB3 -1.29 -0.07 -0.04 -0.04 3.93 2.49 3bn6A1 TRP 33 H 0.24 0.67 0.17 -0.55 7.97 8.51 3bn6A1 TRP 33 HA 0.22 0.18 0.80 -0.75 4.62 5.07 3bn6A1 TRP 33 HB2 0.07 -0.07 0.28 -0.04 3.23 3.47 3bn6A1 TRP 33 HB3 0.10 0.08 0.16 -0.04 3.23 3.53 3bn6A1 TRP 33 HD1 -0.00 0.16 -0.19 -0.04 7.22 7.14 3bn6A1 TRP 33 HE1 0.36 -0.08 -0.12 -0.04 10.20 10.32 3bn6A1 TRP 33 HE3 0.15 0.26 -0.19 -0.04 7.59 7.77 3bn6A1 TRP 33 HZ2 0.14 -0.10 -0.02 -0.04 7.44 7.42 3bn6A1 TRP 33 HZ3 0.06 -0.03 -0.13 -0.04 7.13 6.98 3bn6A1 TRP 33 HH2 -0.01 0.19 0.08 -0.04 7.19 7.41 3bn6A1 PHE 34 H -0.59 0.23 -0.29 -0.55 8.34 7.14 3bn6A1 PHE 34 HA -0.61 0.07 0.30 -0.75 4.62 3.62 3bn6A1 PHE 34 HB2 -2.01 0.03 -0.03 -0.04 3.15 1.09 3bn6A1 PHE 34 HB3 -1.84 -0.05 -0.00 -0.04 3.06 1.14 3bn6A1 PHE 34 HD2 -1.10 0.03 -0.01 -0.04 7.28 6.16 3bn6A1 PHE 34 HE2 -0.13 0.01 -0.00 -0.04 7.38 7.21 3bn6A1 PHE 34 HZ -0.05 -0.00 0.01 -0.04 7.32 7.24 3bn6A1 PRO 35 HA -0.09 0.05 0.40 -0.51 4.44 4.29 3bn6A1 PRO 35 HB2 -0.11 0.31 -0.09 -0.04 2.28 2.34 3bn6A1 PRO 35 HB3 -0.40 0.04 -0.27 -0.04 2.02 1.35 3bn6A1 PRO 35 HG2 -0.07 0.00 0.03 -0.04 2.03 1.95 3bn6A1 PRO 35 HG3 0.01 0.07 -0.03 -0.04 2.03 2.03 3bn6A1 PRO 35 HD2 -0.31 0.12 0.18 -0.04 3.68 3.64 3bn6A1 PRO 35 HD3 -0.33 0.09 0.16 -0.04 3.65 3.53 3bn6A1 TYR 36 H -0.49 0.11 -0.23 -0.55 8.29 7.13 3bn6A1 TYR 36 HA 0.02 0.14 0.41 -0.75 4.56 4.38 3bn6A1 TYR 36 HB2 -0.02 -0.01 0.17 -0.04 3.06 3.16 3bn6A1 TYR 36 HB3 -0.07 0.27 0.21 -0.04 2.98 3.35 3bn6A1 TYR 36 HD2 -0.13 0.14 -0.12 -0.04 7.15 7.00 3bn6A1 TYR 36 HE2 -0.46 0.01 -0.04 -0.04 6.85 6.32 3bn6A1 TYR 37 H 0.05 0.47 -0.81 -0.55 8.29 7.44 3bn6A1 TYR 37 HA 0.16 0.14 0.57 -0.75 4.56 4.68 3bn6A1 TYR 37 HB2 0.17 0.27 -0.39 -0.04 3.06 3.07 3bn6A1 TYR 37 HB3 0.15 -0.09 -0.25 -0.04 2.98 2.75 3bn6A1 TYR 37 HD2 0.09 0.05 -0.08 -0.04 7.15 7.16 3bn6A1 TYR 37 HE2 0.03 0.09 0.05 -0.04 6.85 6.97 3bn6A1 ALA 38 H 0.23 0.42 -0.28 -0.55 8.40 8.22 3bn6A1 ALA 38 HA 0.25 0.23 0.67 -0.75 4.34 4.73 3bn6A1 ALA 38 HB3 0.22 -0.04 0.11 -0.04 1.41 1.66 3bn6A1 ARG 39 H 0.16 0.75 -0.04 -0.55 8.46 8.78 3bn6A1 ARG 39 HA 0.07 0.19 0.94 -0.75 4.34 4.79 3bn6A1 ARG 39 HB2 0.11 0.02 0.00 -0.04 1.90 1.99 3bn6A1 ARG 39 HB3 0.07 0.02 -0.17 -0.04 1.80 1.68 3bn6A1 ARG 39 HG2 0.09 -0.07 -0.14 -0.04 1.67 1.51 3bn6A1 ARG 39 HG3 0.15 -0.10 -0.56 -0.04 1.67 1.13 3bn6A1 ARG 39 HD2 0.15 -0.06 0.00 -0.04 3.22 3.28 3bn6A1 ARG 39 HD3 0.08 0.10 0.06 -0.04 3.22 3.42 3bn6A1 LEU 40 H 0.02 0.42 0.10 -0.55 8.37 8.36 3bn6A1 LEU 40 HA -0.03 -0.00 0.19 -0.75 4.35 3.76 3bn6A1 LEU 40 HB2 -0.06 0.01 -0.21 -0.04 1.64 1.34 3bn6A1 LEU 40 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 3bn6A1 LEU 40 HG -0.28 0.04 -0.13 -0.04 1.64 1.23 3bn6A1 LEU 40 HD13 -0.38 0.02 -0.26 -0.04 0.93 0.26 3bn6A1 LEU 40 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 3bn6A1 ASP 41 H 0.02 0.11 0.14 -0.55 8.40 8.12 3bn6A1 ASP 41 HA 0.09 0.03 0.33 -0.75 4.63 4.33 3bn6A1 ASP 41 HB2 0.07 0.11 -0.24 -0.04 2.71 2.61 3bn6A1 ASP 41 HB3 0.07 -0.02 0.19 -0.04 2.70 2.90 3bn6A1 ASN 42 H 0.06 0.34 -0.16 -0.55 8.53 8.22 3bn6A1 ASN 42 HA 0.04 -0.03 0.47 -0.75 4.76 4.48 3bn6A1 ASN 42 HB2 0.09 0.12 0.21 -0.04 2.88 3.25 3bn6A1 ASN 42 HB3 0.07 0.23 0.23 -0.04 2.79 3.28 3bn6A1 ASN 42 HD21 -0.08 -0.07 0.07 -0.04 7.03 6.91 3bn6A1 ASN 42 HD22 0.13 0.39 0.02 -0.04 7.74 8.24 3bn6A1 GLN 43 H -0.00 0.09 0.24 -0.55 8.47 8.26 3bn6A1 GLN 43 HA -0.00 0.18 0.90 -0.75 4.36 4.69 3bn6A1 GLN 43 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.14 3bn6A1 GLN 43 HB3 -0.01 -0.10 0.08 -0.04 2.02 1.94 3bn6A1 GLN 43 HG2 0.02 0.22 0.03 -0.04 2.40 2.63 3bn6A1 GLN 43 HG3 0.01 -0.06 0.03 -0.04 2.39 2.32 3bn6A1 GLN 43 HE21 0.04 -0.12 -0.05 -0.04 6.97 6.80 3bn6A1 GLN 43 HE22 0.04 0.48 -0.05 -0.04 7.69 8.12 3bn6A1 GLY 44 H -0.04 0.10 0.11 -0.55 8.43 8.05 3bn6A1 GLY 44 HA2 -0.09 -0.03 0.31 -0.51 4.01 3.68 3bn6A1 GLY 44 HA3 -0.12 0.24 0.84 -0.51 4.01 4.46 3bn6A1 LYS 45 H -0.22 0.11 0.12 -0.55 8.42 7.88 3bn6A1 LYS 45 HA -0.30 0.04 0.43 -0.75 4.32 3.73 3bn6A1 LYS 45 HB2 -0.93 0.02 0.03 -0.04 1.87 0.96 3bn6A1 LYS 45 HB3 -0.36 -0.02 0.14 -0.04 1.79 1.51 3bn6A1 LYS 45 HG2 -0.24 -0.04 0.17 -0.04 1.46 1.31 3bn6A1 LYS 45 HG3 -0.54 0.02 0.10 -0.04 1.46 1.00 3bn6A1 LYS 45 HD2 -0.25 0.02 0.03 -0.04 1.69 1.45 3bn6A1 LYS 45 HD3 -0.16 -0.03 0.06 -0.04 1.68 1.51 3bn6A1 LYS 45 HE2 0.27 0.08 0.07 -0.04 2.99 3.36 3bn6A1 LYS 45 HE3 0.04 -0.01 0.05 -0.04 2.99 3.02 3bn6A1 PHE 46 H -0.42 0.11 -0.13 -0.55 8.34 7.34 3bn6A1 PHE 46 HA -1.53 0.13 0.77 -0.75 4.62 3.24 3bn6A1 PHE 46 HB2 -0.57 -0.03 0.23 -0.04 3.15 2.74 3bn6A1 PHE 46 HB3 -0.78 0.14 0.15 -0.04 3.06 2.52 3bn6A1 PHE 46 HD2 -1.26 -0.00 -0.04 -0.04 7.28 5.93 3bn6A1 PHE 46 HE2 -0.16 -0.04 -0.01 -0.04 7.38 7.12 3bn6A1 PHE 46 HZ -0.93 -0.07 -0.03 -0.04 7.32 6.26 3bn6A1 ASN 47 H -0.14 0.25 -0.22 -0.55 8.53 7.87 3bn6A1 ASN 47 HA -0.21 0.20 0.80 -0.75 4.76 4.80 3bn6A1 ASN 47 HB2 0.01 0.05 -0.34 -0.04 2.88 2.55 3bn6A1 ASN 47 HB3 -0.09 -0.05 -0.72 -0.04 2.79 1.89 3bn6A1 ASN 47 HD21 0.09 -0.17 0.03 -0.04 7.03 6.94 3bn6A1 ASN 47 HD22 0.05 0.39 0.09 -0.04 7.74 8.23 3bn6A1 ALA 48 H 0.32 0.19 -0.15 -0.55 8.40 8.21 3bn6A1 ALA 48 HA 0.34 0.27 0.26 -0.75 4.34 4.45 3bn6A1 ALA 48 HB3 0.34 0.03 -0.26 -0.04 1.41 1.49 3bn6A1 TRP 49 H 0.45 0.53 0.17 -0.55 7.97 8.57 3bn6A1 TRP 49 HA 0.26 0.32 0.57 -0.75 4.62 5.02 3bn6A1 TRP 49 HB2 0.09 0.08 0.11 -0.04 3.23 3.47 3bn6A1 TRP 49 HB3 0.09 -0.04 0.15 -0.04 3.23 3.40 3bn6A1 TRP 49 HD1 0.07 0.10 -0.13 -0.04 7.22 7.23 3bn6A1 TRP 49 HE1 0.01 0.46 0.25 -0.04 10.20 10.88 3bn6A1 TRP 49 HE3 0.02 -0.02 -0.13 -0.04 7.59 7.42 3bn6A1 TRP 49 HZ2 -0.19 -0.09 0.05 -0.04 7.44 7.16 3bn6A1 TRP 49 HZ3 -0.02 -0.00 -0.19 -0.04 7.13 6.88 3bn6A1 TRP 49 HH2 -0.11 -0.06 -0.18 -0.04 7.19 6.80 3bn6A1 THR 50 H -0.24 0.43 0.21 -0.55 8.28 8.13 3bn6A1 THR 50 HA -0.87 0.40 0.95 -0.75 4.39 4.12 3bn6A1 THR 50 HB -0.37 -0.08 0.05 -0.04 4.32 3.89 3bn6A1 THR 50 HG23 -0.73 0.05 -0.21 -0.04 1.22 0.29 3bn6A1 ALA 51 H -1.21 0.45 0.16 -0.55 8.40 7.26 3bn6A1 ALA 51 HA -0.35 0.13 0.37 -0.75 4.34 3.74 3bn6A1 ALA 51 HB3 -0.51 -0.02 0.08 -0.04 1.41 0.93 3bn6A1 GLN 52 H -0.10 0.08 -0.15 -0.55 8.47 7.75 3bn6A1 GLN 52 HA -0.02 0.04 0.22 -0.75 4.36 3.84 3bn6A1 GLN 52 HB2 -0.10 0.10 -0.09 -0.04 2.15 2.02 3bn6A1 GLN 52 HB3 -0.10 -0.05 0.02 -0.04 2.02 1.84 3bn6A1 GLN 52 HG2 -0.08 0.01 -0.04 -0.04 2.40 2.25 3bn6A1 GLN 52 HG3 -0.08 -0.01 -0.28 -0.04 2.39 1.99 3bn6A1 GLN 52 HE21 -0.01 -0.02 0.05 -0.04 6.97 6.94 3bn6A1 GLN 52 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 3bn6A1 THR 53 H -0.21 0.05 -0.14 -0.55 8.28 7.43 3bn6A1 THR 53 HA -0.24 0.27 0.85 -0.75 4.39 4.52 3bn6A1 THR 53 HB -0.14 0.02 -0.05 -0.04 4.32 4.12 3bn6A1 THR 53 HG23 -0.10 0.01 -0.20 -0.04 1.22 0.89 3bn6A1 ASN 54 H -0.26 0.21 0.01 -0.55 8.53 7.94 3bn6A1 ASN 54 HA -0.88 0.10 0.64 -0.75 4.76 3.87 3bn6A1 ASN 54 HB2 -0.14 0.01 0.16 -0.04 2.88 2.87 3bn6A1 ASN 54 HB3 -0.22 0.02 0.01 -0.04 2.79 2.56 3bn6A1 ASN 54 HD21 -0.22 0.44 0.12 -0.04 7.03 7.33 3bn6A1 ASN 54 HD22 -0.06 -0.06 0.01 -0.04 7.74 7.59 3bn6A1 SER 55 H -0.50 0.39 -0.03 -0.55 8.46 7.77 3bn6A1 SER 55 HA 0.04 0.23 0.82 -0.75 4.49 4.82 3bn6A1 SER 55 HB2 -0.06 0.07 -0.22 -0.04 3.95 3.70 3bn6A1 SER 55 HB3 -0.11 0.01 -0.10 -0.04 3.93 3.68 3bn6A1 ALA 56 H 0.22 0.20 0.09 -0.55 8.40 8.37 3bn6A1 ALA 56 HA 0.29 0.29 0.51 -0.75 4.34 4.68 3bn6A1 ALA 56 HB3 0.26 0.02 0.13 -0.04 1.41 1.77 3bn6A1 SER 57 H 0.05 -0.09 -0.66 -0.55 8.46 7.21 3bn6A1 SER 57 HA 0.13 0.22 0.70 -0.75 4.49 4.78 3bn6A1 SER 57 HB2 0.09 0.03 0.09 -0.04 3.95 4.11 3bn6A1 SER 57 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.91 3bn6A1 GLU 58 H 0.03 0.27 -0.28 -0.55 8.60 8.08 3bn6A1 GLU 58 HA -0.14 0.04 0.62 -0.75 4.29 4.06 3bn6A1 GLU 58 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 3bn6A1 GLU 58 HB3 0.13 -0.06 0.11 -0.04 1.99 2.12 3bn6A1 GLU 58 HG2 -0.15 -0.08 0.03 -0.04 2.34 2.10 3bn6A1 GLU 58 HG3 -0.25 0.13 0.12 -0.04 2.34 2.29 3bn6A1 TRP 59 H -0.36 0.06 0.28 -0.55 7.97 7.41 3bn6A1 TRP 59 HA 0.01 0.29 0.65 -0.75 4.62 4.82 3bn6A1 TRP 59 HB2 -0.19 0.00 -0.10 -0.04 3.23 2.91 3bn6A1 TRP 59 HB3 -0.09 0.16 -0.13 -0.04 3.23 3.13 3bn6A1 TRP 59 HD1 -0.06 0.19 -0.27 -0.04 7.22 7.03 3bn6A1 TRP 59 HE1 -0.05 0.04 -0.04 -0.04 10.20 10.11 3bn6A1 TRP 59 HE3 -0.23 0.05 -0.70 -0.04 7.59 6.67 3bn6A1 TRP 59 HZ2 -0.01 0.04 -0.10 -0.04 7.44 7.34 3bn6A1 TRP 59 HZ3 -0.08 0.01 -0.40 -0.04 7.13 6.61 3bn6A1 TRP 59 HH2 0.00 0.06 -0.22 -0.04 7.19 6.99 3bn6A1 LEU 60 H 0.03 0.57 0.35 -0.55 8.37 8.78 3bn6A1 LEU 60 HA -0.64 0.18 1.05 -0.75 4.35 4.18 3bn6A1 LEU 60 HB2 -1.06 -0.03 0.04 -0.04 1.64 0.55 3bn6A1 LEU 60 HB3 -0.19 -0.07 0.20 -0.04 1.64 1.54 3bn6A1 LEU 60 HG -0.17 0.02 -0.24 -0.04 1.64 1.21 3bn6A1 LEU 60 HD13 -0.68 0.08 0.04 -0.04 0.93 0.33 3bn6A1 LEU 60 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 3bn6A1 GLN 61 H 0.06 0.95 0.35 -0.55 8.47 9.28 3bn6A1 GLN 61 HA 0.05 0.23 1.19 -0.75 4.36 5.08 3bn6A1 GLN 61 HB2 0.03 -0.05 -0.19 -0.04 2.15 1.89 3bn6A1 GLN 61 HB3 0.34 -0.05 -0.04 -0.04 2.02 2.23 3bn6A1 GLN 61 HG2 0.33 0.02 -0.41 -0.04 2.40 2.30 3bn6A1 GLN 61 HG3 0.27 -0.01 -0.19 -0.04 2.39 2.41 3bn6A1 GLN 61 HE21 0.19 0.07 -0.09 -0.04 6.97 7.09 3bn6A1 GLN 61 HE22 0.42 0.01 -0.17 -0.04 7.69 7.90 3bn6A1 ILE 62 H 0.14 0.82 0.40 -0.55 8.25 9.05 3bn6A1 ILE 62 HA 0.07 0.28 1.12 -0.75 4.18 4.90 3bn6A1 ILE 62 HB 0.08 -0.06 0.14 -0.04 1.89 2.02 3bn6A1 ILE 62 HG12 0.03 0.08 -0.13 -0.04 1.49 1.43 3bn6A1 ILE 62 HG13 0.03 -0.08 -0.41 -0.04 1.21 0.70 3bn6A1 ILE 62 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.64 3bn6A1 ILE 62 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 3bn6A1 ASP 63 H 0.04 0.82 0.27 -0.55 8.40 8.99 3bn6A1 ASP 63 HA -0.43 0.04 0.84 -0.75 4.63 4.32 3bn6A1 ASP 63 HB2 0.08 -0.02 0.06 -0.04 2.71 2.78 3bn6A1 ASP 63 HB3 -0.03 0.08 0.29 -0.04 2.70 3.00 3bn6A1 LEU 64 H -0.21 0.78 0.34 -0.55 8.37 8.73 3bn6A1 LEU 64 HA -0.06 0.07 0.46 -0.75 4.35 4.07 3bn6A1 LEU 64 HB2 -0.08 0.14 0.25 -0.04 1.64 1.91 3bn6A1 LEU 64 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.67 3bn6A1 LEU 64 HG 0.00 0.06 -0.01 -0.04 1.64 1.65 3bn6A1 LEU 64 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3bn6A1 LEU 64 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 3bn6A1 GLY 65 H -0.27 0.02 -0.32 -0.55 8.43 7.31 3bn6A1 GLY 65 HA2 -0.12 -0.03 0.28 -0.51 4.01 3.63 3bn6A1 GLY 65 HA3 -0.07 0.20 0.61 -0.51 4.01 4.24 3bn6A1 SER 66 H -0.09 0.33 -0.36 -0.55 8.46 7.79 3bn6A1 SER 66 HA -0.04 0.05 0.46 -0.75 4.49 4.19 3bn6A1 SER 66 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 3bn6A1 SER 66 HB3 -0.03 0.11 -0.11 -0.04 3.93 3.86 3bn6A1 GLN 67 H -0.01 0.11 0.10 -0.55 8.47 8.12 3bn6A1 GLN 67 HA 0.01 0.07 0.28 -0.75 4.36 3.97 3bn6A1 GLN 67 HB2 0.01 -0.00 0.11 -0.04 2.15 2.22 3bn6A1 GLN 67 HB3 0.02 0.03 -0.12 -0.04 2.02 1.91 3bn6A1 GLN 67 HG2 0.04 -0.08 -0.13 -0.04 2.40 2.19 3bn6A1 GLN 67 HG3 0.02 0.00 -0.00 -0.04 2.39 2.37 3bn6A1 GLN 67 HE21 0.05 0.03 -0.09 -0.04 6.97 6.91 3bn6A1 GLN 67 HE22 0.06 -0.08 -0.13 -0.04 7.69 7.51 3bn6A1 LYS 68 H 0.01 0.58 0.36 -0.55 8.42 8.82 3bn6A1 LYS 68 HA -0.02 0.16 0.83 -0.75 4.32 4.55 3bn6A1 LYS 68 HB2 -0.01 0.05 0.00 -0.04 1.87 1.87 3bn6A1 LYS 68 HB3 -0.03 -0.11 0.02 -0.04 1.79 1.63 3bn6A1 LYS 68 HG2 -0.02 0.09 -0.55 -0.04 1.46 0.93 3bn6A1 LYS 68 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 3bn6A1 LYS 68 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.52 3bn6A1 LYS 68 HD3 -0.02 0.09 0.03 -0.04 1.68 1.74 3bn6A1 LYS 68 HE2 -0.02 -0.04 -0.18 -0.04 2.99 2.71 3bn6A1 LYS 68 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 3bn6A1 ARG 69 H -0.04 -0.01 0.20 -0.55 8.46 8.06 3bn6A1 ARG 69 HA -0.09 0.23 0.84 -0.75 4.34 4.56 3bn6A1 ARG 69 HB2 -0.03 0.02 0.07 -0.04 1.90 1.91 3bn6A1 ARG 69 HB3 -0.05 -0.16 0.20 -0.04 1.80 1.75 3bn6A1 ARG 69 HG2 -0.08 0.03 -0.25 -0.04 1.67 1.34 3bn6A1 ARG 69 HG3 -0.07 0.05 -0.12 -0.04 1.67 1.49 3bn6A1 ARG 69 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3bn6A1 ARG 69 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3bn6A1 VAL 70 H -0.42 0.80 0.36 -0.55 8.24 8.43 3bn6A1 VAL 70 HA -0.16 0.22 1.03 -0.75 4.13 4.47 3bn6A1 VAL 70 HB -1.65 -0.05 0.18 -0.04 2.12 0.56 3bn6A1 VAL 70 HG13 0.05 -0.02 0.00 -0.04 0.97 0.96 3bn6A1 VAL 70 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.71 3bn6A1 THR 71 H -0.05 0.61 0.40 -0.55 8.28 8.68 3bn6A1 THR 71 HA 0.08 0.18 1.04 -0.75 4.39 4.94 3bn6A1 THR 71 HB -0.00 -0.02 0.11 -0.04 4.32 4.36 3bn6A1 THR 71 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 3bn6A1 GLY 72 H -0.01 0.34 0.30 -0.55 8.43 8.52 3bn6A1 GLY 72 HA2 -0.74 0.12 0.70 -0.51 4.01 3.58 3bn6A1 GLY 72 HA3 -0.22 0.05 0.42 -0.51 4.01 3.74 3bn6A1 ILE 73 H -0.31 0.65 0.40 -0.55 8.25 8.45 3bn6A1 ILE 73 HA -0.06 0.14 0.93 -0.75 4.18 4.43 3bn6A1 ILE 73 HB 0.02 0.02 -0.11 -0.04 1.89 1.78 3bn6A1 ILE 73 HG12 -0.05 0.02 -0.24 -0.04 1.49 1.19 3bn6A1 ILE 73 HG13 -0.02 0.05 0.12 -0.04 1.21 1.32 3bn6A1 ILE 73 HG23 -0.25 0.00 -0.05 -0.04 0.93 0.60 3bn6A1 ILE 73 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.63 3bn6A1 ILE 74 H -0.04 0.63 0.41 -0.55 8.25 8.69 3bn6A1 ILE 74 HA -0.02 0.36 1.04 -0.75 4.18 4.81 3bn6A1 ILE 74 HB -0.08 -0.09 0.07 -0.04 1.89 1.75 3bn6A1 ILE 74 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.31 3bn6A1 ILE 74 HG13 -0.04 -0.09 -0.37 -0.04 1.21 0.66 3bn6A1 ILE 74 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.61 3bn6A1 ILE 74 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 3bn6A1 THR 75 H 0.02 0.51 0.35 -0.55 8.28 8.61 3bn6A1 THR 75 HA -0.02 0.34 1.22 -0.75 4.39 5.18 3bn6A1 THR 75 HB 0.05 0.05 0.23 -0.04 4.32 4.61 3bn6A1 THR 75 HG23 -0.11 -0.02 -0.17 -0.04 1.22 0.87 3bn6A1 GLN 76 H 0.05 0.50 0.48 -0.55 8.47 8.94 3bn6A1 GLN 76 HA 0.06 0.20 0.71 -0.75 4.36 4.58 3bn6A1 GLN 76 HB2 0.05 -0.04 0.04 -0.04 2.15 2.17 3bn6A1 GLN 76 HB3 0.08 0.16 0.07 -0.04 2.02 2.29 3bn6A1 GLN 76 HG2 0.13 0.15 -0.34 -0.04 2.40 2.30 3bn6A1 GLN 76 HG3 -0.13 -0.15 -0.42 -0.04 2.39 1.65 3bn6A1 GLN 76 HE21 0.19 -0.07 0.06 -0.04 6.97 7.10 3bn6A1 GLN 76 HE22 0.25 0.45 0.04 -0.04 7.69 8.38 3bn6A1 GLY 77 H 0.10 0.14 0.06 -0.55 8.43 8.18 3bn6A1 GLY 77 HA2 0.15 0.20 0.87 -0.51 4.01 4.72 3bn6A1 GLY 77 HA3 0.21 0.09 0.67 -0.51 4.01 4.46 3bn6A1 ALA 78 H 0.12 0.70 0.44 -0.55 8.40 9.12 3bn6A1 ALA 78 HA 0.12 0.13 0.43 -0.75 4.34 4.26 3bn6A1 ALA 78 HB3 0.18 0.05 -0.14 -0.04 1.41 1.45 3bn6A1 ARG 79 H 0.14 0.29 0.15 -0.55 8.46 8.48 3bn6A1 ARG 79 HA 0.08 0.33 0.98 -0.75 4.34 4.97 3bn6A1 ARG 79 HB2 0.08 -0.04 -0.17 -0.04 1.90 1.72 3bn6A1 ARG 79 HB3 0.08 0.02 0.01 -0.04 1.80 1.87 3bn6A1 ARG 79 HG2 0.08 -0.15 -0.39 -0.04 1.67 1.18 3bn6A1 ARG 79 HG3 0.08 0.05 -0.50 -0.04 1.67 1.25 3bn6A1 ARG 79 HD2 0.03 0.03 -0.11 -0.04 3.22 3.13 3bn6A1 ARG 79 HD3 0.04 -0.06 -0.14 -0.04 3.22 3.02 3bn6A1 ASP 80 H 0.10 0.61 0.11 -0.55 8.40 8.67 3bn6A1 ASP 80 HA 0.28 0.16 0.85 -0.75 4.63 5.17 3bn6A1 ASP 80 HB2 -0.19 0.06 -0.20 -0.04 2.71 2.34 3bn6A1 ASP 80 HB3 -0.05 0.01 0.05 -0.04 2.70 2.68 3bn6A1 PHE 81 H 0.08 0.21 0.07 -0.55 8.34 8.15 3bn6A1 PHE 81 HA 0.10 0.04 0.33 -0.75 4.62 4.33 3bn6A1 PHE 81 HB2 0.08 0.14 -0.18 -0.04 3.15 3.15 3bn6A1 PHE 81 HB3 0.13 0.02 0.23 -0.04 3.06 3.41 3bn6A1 PHE 81 HD2 0.14 -0.03 -0.06 -0.04 7.28 7.29 3bn6A1 PHE 81 HE2 0.27 0.02 -0.01 -0.04 7.38 7.62 3bn6A1 PHE 81 HZ 0.42 0.01 -0.01 -0.04 7.32 7.69 3bn6A1 GLY 82 H 0.09 0.07 -0.21 -0.55 8.43 7.83 3bn6A1 GLY 82 HA2 0.04 -0.01 0.23 -0.51 4.01 3.75 3bn6A1 GLY 82 HA3 0.05 0.13 0.40 -0.51 4.01 4.08 3bn6A1 HIS 83 H 0.28 0.35 -0.72 -0.55 8.41 7.77 3bn6A1 HIS 83 HA 0.04 0.14 0.91 -0.75 4.63 4.97 3bn6A1 HIS 83 HB2 -0.00 0.17 0.11 -0.04 3.26 3.50 3bn6A1 HIS 83 HB3 -0.04 0.02 -0.08 -0.04 3.20 3.05 3bn6A1 HIS 83 HD2 -0.04 -0.02 -0.01 -0.04 6.97 6.85 3bn6A1 HIS 83 HE1 0.05 -0.03 0.01 -0.04 7.75 7.74 3bn6A1 ILE 84 H 0.09 0.16 0.13 -0.55 8.25 8.08 3bn6A1 ILE 84 HA 0.12 0.07 0.53 -0.75 4.18 4.15 3bn6A1 ILE 84 HB 0.21 0.01 0.11 -0.04 1.89 2.18 3bn6A1 ILE 84 HG12 0.09 -0.04 -0.03 -0.04 1.49 1.48 3bn6A1 ILE 84 HG13 0.07 0.05 0.01 -0.04 1.21 1.31 3bn6A1 ILE 84 HG23 0.31 -0.00 -0.22 -0.04 0.93 0.97 3bn6A1 ILE 84 HD13 0.07 -0.01 0.02 -0.04 0.88 0.92 3bn6A1 GLN 85 H 0.12 0.67 0.42 -0.55 8.47 9.13 3bn6A1 GLN 85 HA -0.06 0.33 1.01 -0.75 4.36 4.88 3bn6A1 GLN 85 HB2 -0.12 -0.00 -0.02 -0.04 2.15 1.97 3bn6A1 GLN 85 HB3 -0.18 0.01 -0.01 -0.04 2.02 1.79 3bn6A1 GLN 85 HG2 -0.16 -0.03 -0.16 -0.04 2.40 2.01 3bn6A1 GLN 85 HG3 -0.05 0.08 -0.59 -0.04 2.39 1.79 3bn6A1 GLN 85 HE21 -0.36 -0.03 -0.12 -0.04 6.97 6.42 3bn6A1 GLN 85 HE22 -0.19 0.01 -0.14 -0.04 7.69 7.33 3bn6A1 TYR 86 H -0.19 0.44 0.41 -0.55 8.29 8.40 3bn6A1 TYR 86 HA 0.06 0.22 0.62 -0.75 4.56 4.71 3bn6A1 TYR 86 HB2 0.10 0.01 0.05 -0.04 3.06 3.18 3bn6A1 TYR 86 HB3 0.07 0.16 -0.06 -0.04 2.98 3.11 3bn6A1 TYR 86 HD2 0.10 0.01 -0.76 -0.04 7.15 6.45 3bn6A1 TYR 86 HE2 -0.06 0.04 -0.28 -0.04 6.85 6.52 3bn6A1 VAL 87 H 0.29 0.32 0.24 -0.55 8.24 8.55 3bn6A1 VAL 87 HA 0.33 0.10 0.98 -0.75 4.13 4.78 3bn6A1 VAL 87 HB 0.26 0.03 0.17 -0.04 2.12 2.53 3bn6A1 VAL 87 HG13 0.39 -0.00 -0.09 -0.04 0.97 1.22 3bn6A1 VAL 87 HG23 0.18 0.01 -0.05 -0.04 0.95 1.06 3bn6A1 ALA 88 H 0.29 0.38 0.17 -0.55 8.40 8.69 3bn6A1 ALA 88 HA 0.29 0.31 0.65 -0.75 4.34 4.83 3bn6A1 ALA 88 HB3 0.20 -0.02 -0.13 -0.04 1.41 1.41 3bn6A1 ALA 89 H 0.25 0.34 0.17 -0.55 8.40 8.62 3bn6A1 ALA 89 HA 0.03 0.35 0.68 -0.75 4.34 4.65 3bn6A1 ALA 89 HB3 0.04 0.00 -0.09 -0.04 1.41 1.33 3bn6A1 TYR 90 H -0.13 0.60 0.27 -0.55 8.29 8.48 3bn6A1 TYR 90 HA 0.20 0.09 0.76 -0.75 4.56 4.86 3bn6A1 TYR 90 HB2 0.20 0.06 -0.18 -0.04 3.06 3.10 3bn6A1 TYR 90 HB3 0.21 -0.03 -0.30 -0.04 2.98 2.81 3bn6A1 TYR 90 HD2 0.19 0.04 -0.44 -0.04 7.15 6.89 3bn6A1 TYR 90 HE2 -0.06 -0.01 -0.19 -0.04 6.85 6.55 3bn6A1 ARG 91 H 0.34 0.66 0.31 -0.55 8.46 9.22 3bn6A1 ARG 91 HA 0.38 0.33 0.96 -0.75 4.34 5.26 3bn6A1 ARG 91 HB2 0.18 0.01 0.09 -0.04 1.90 2.14 3bn6A1 ARG 91 HB3 0.19 -0.03 0.12 -0.04 1.80 2.04 3bn6A1 ARG 91 HG2 0.13 0.20 -0.15 -0.04 1.67 1.81 3bn6A1 ARG 91 HG3 0.15 -0.09 -0.11 -0.04 1.67 1.58 3bn6A1 ARG 91 HD2 0.09 -0.04 -0.04 -0.04 3.22 3.18 3bn6A1 ARG 91 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.17 3bn6A1 VAL 92 H 0.37 0.28 0.28 -0.55 8.24 8.62 3bn6A1 VAL 92 HA 0.17 0.31 1.06 -0.75 4.13 4.92 3bn6A1 VAL 92 HB 0.25 -0.05 0.09 -0.04 2.12 2.36 3bn6A1 VAL 92 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 3bn6A1 VAL 92 HG23 0.23 0.00 -0.23 -0.04 0.95 0.91 3bn6A1 ALA 93 H 0.02 0.62 0.40 -0.55 8.40 8.90 3bn6A1 ALA 93 HA -0.04 0.28 1.04 -0.75 4.34 4.86 3bn6A1 ALA 93 HB3 -0.15 -0.03 -0.10 -0.04 1.41 1.09 3bn6A1 TYR 94 H -0.36 0.49 0.39 -0.55 8.29 8.26 3bn6A1 TYR 94 HA 0.36 0.22 0.92 -0.75 4.56 5.31 3bn6A1 TYR 94 HB2 -0.00 0.02 0.13 -0.04 3.06 3.17 3bn6A1 TYR 94 HB3 -0.40 0.03 -0.07 -0.04 2.98 2.49 3bn6A1 TYR 94 HD2 -0.41 -0.03 -0.21 -0.04 7.15 6.46 3bn6A1 TYR 94 HE2 -0.11 -0.02 -0.08 -0.04 6.85 6.60 3bn6A1 GLY 95 H 0.26 0.60 0.42 -0.55 8.43 9.16 3bn6A1 GLY 95 HA2 -0.07 0.14 0.60 -0.51 4.01 4.17 3bn6A1 GLY 95 HA3 -0.48 0.17 0.48 -0.51 4.01 3.67 3bn6A1 ASP 96 H -0.19 0.13 0.28 -0.55 8.40 8.07 3bn6A1 ASP 96 HA 0.18 0.08 1.13 -0.75 4.63 5.27 3bn6A1 ASP 96 HB2 -0.03 0.03 0.10 -0.04 2.71 2.77 3bn6A1 ASP 96 HB3 0.03 0.07 0.09 -0.04 2.70 2.85 3bn6A1 ASP 97 H -0.34 -0.03 0.22 -0.55 8.40 7.70 3bn6A1 ASP 97 HA -0.12 0.32 0.89 -0.75 4.63 4.97 3bn6A1 ASP 97 HB2 -0.20 0.10 0.12 -0.04 2.71 2.70 3bn6A1 ASP 97 HB3 -0.15 0.07 0.05 -0.04 2.70 2.63 3bn6A1 GLY 98 H -1.02 -0.01 -0.12 -0.55 8.43 6.73 3bn6A1 GLY 98 HA2 -1.52 0.02 0.15 -0.51 4.01 2.14 3bn6A1 GLY 98 HA3 -1.19 0.21 0.41 -0.51 4.01 2.93 3bn6A1 VAL 99 H -0.66 -0.21 -0.33 -0.55 8.24 6.49 3bn6A1 VAL 99 HA -0.13 0.28 0.85 -0.75 4.13 4.37 3bn6A1 VAL 99 HB -0.11 0.01 -0.01 -0.04 2.12 1.97 3bn6A1 VAL 99 HG13 -0.13 0.04 -0.24 -0.04 0.97 0.60 3bn6A1 VAL 99 HG23 -0.21 -0.01 -0.14 -0.04 0.95 0.55 3bn6A1 THR 100 H -0.67 -0.13 0.11 -0.55 8.28 7.04 3bn6A1 THR 100 HA -0.23 0.26 0.91 -0.75 4.39 4.58 3bn6A1 THR 100 HB -0.18 0.10 0.05 -0.04 4.32 4.25 3bn6A1 THR 100 HG23 -0.15 0.01 -0.08 -0.04 1.22 0.96 3bn6A1 TRP 101 H -0.01 0.24 0.12 -0.55 7.97 7.78 3bn6A1 TRP 101 HA -0.21 0.28 0.97 -0.75 4.62 4.91 3bn6A1 TRP 101 HB2 -0.18 0.02 -0.16 -0.04 3.23 2.87 3bn6A1 TRP 101 HB3 -0.22 -0.03 -0.13 -0.04 3.23 2.81 3bn6A1 TRP 101 HD1 -0.19 0.06 -0.28 -0.04 7.22 6.77 3bn6A1 TRP 101 HE1 -0.30 0.13 -0.37 -0.04 10.20 9.62 3bn6A1 TRP 101 HE3 -0.14 -0.03 -0.51 -0.04 7.59 6.86 3bn6A1 TRP 101 HZ2 -0.37 0.22 -0.29 -0.04 7.44 6.95 3bn6A1 TRP 101 HZ3 0.04 0.03 -0.56 -0.04 7.13 6.60 3bn6A1 TRP 101 HH2 -0.08 0.02 -0.29 -0.04 7.19 6.81 3bn6A1 THR 102 H -0.20 0.43 0.32 -0.55 8.28 8.29 3bn6A1 THR 102 HA -0.16 0.15 0.90 -0.75 4.39 4.53 3bn6A1 THR 102 HB -1.12 0.00 0.17 -0.04 4.32 3.33 3bn6A1 THR 102 HG23 -0.22 0.02 -0.12 -0.04 1.22 0.86 3bn6A1 GLU 103 H -0.09 0.16 0.12 -0.55 8.60 8.24 3bn6A1 GLU 103 HA -0.03 0.12 0.82 -0.75 4.29 4.45 3bn6A1 GLU 103 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 3bn6A1 GLU 103 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 3bn6A1 GLU 103 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.17 3bn6A1 GLU 103 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 3bn6A1 TYR 104 H 0.22 0.79 0.45 -0.55 8.29 9.20 3bn6A1 TYR 104 HA 0.18 0.03 0.44 -0.75 4.56 4.45 3bn6A1 TYR 104 HB2 0.10 0.01 0.08 -0.04 3.06 3.21 3bn6A1 TYR 104 HB3 0.29 -0.06 0.24 -0.04 2.98 3.40 3bn6A1 TYR 104 HD2 0.10 -0.06 -0.15 -0.04 7.15 7.01 3bn6A1 TYR 104 HE2 0.22 0.15 -0.09 -0.04 6.85 7.09 3bn6A1 LYS 105 H -0.35 0.27 0.24 -0.55 8.42 8.03 3bn6A1 LYS 105 HA -0.05 0.02 0.89 -0.75 4.32 4.43 3bn6A1 LYS 105 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.74 3bn6A1 LYS 105 HB3 -0.06 0.11 -0.04 -0.04 1.79 1.76 3bn6A1 LYS 105 HG2 -0.01 0.03 -0.51 -0.04 1.46 0.94 3bn6A1 LYS 105 HG3 -0.01 0.07 -0.50 -0.04 1.46 0.97 3bn6A1 LYS 105 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 3bn6A1 LYS 105 HD3 -0.02 0.27 -0.22 -0.04 1.68 1.67 3bn6A1 LYS 105 HE2 -0.01 0.02 -0.15 -0.04 2.99 2.80 3bn6A1 LYS 105 HE3 -0.00 -0.09 -0.64 -0.04 2.99 2.22 3bn6A1 ASP 106 H -0.05 0.10 0.14 -0.55 8.40 8.05 3bn6A1 ASP 106 HA -0.06 0.08 0.48 -0.75 4.63 4.38 3bn6A1 ASP 106 HB2 -0.00 -0.05 0.06 -0.04 2.71 2.68 3bn6A1 ASP 106 HB3 0.01 0.10 0.08 -0.04 2.70 2.86 3bn6A1 PRO 107 HA -0.02 0.03 0.47 -0.51 4.44 4.41 3bn6A1 PRO 107 HB2 0.01 0.00 0.10 -0.04 2.28 2.35 3bn6A1 PRO 107 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 3bn6A1 PRO 107 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 3bn6A1 PRO 107 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 3bn6A1 PRO 107 HD2 0.02 0.07 0.20 -0.04 3.68 3.94 3bn6A1 PRO 107 HD3 -0.00 0.12 0.25 -0.04 3.65 3.97 3bn6A1 GLY 108 H -0.01 0.14 0.18 -0.55 8.43 8.18 3bn6A1 GLY 108 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 3bn6A1 GLY 108 HA3 -0.00 0.07 0.45 -0.51 4.01 4.02 3bn6A1 ALA 109 H -0.02 0.51 -0.39 -0.55 8.40 7.95 3bn6A1 ALA 109 HA -0.01 0.06 0.63 -0.75 4.34 4.27 3bn6A1 ALA 109 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 3bn6A1 SER 110 H -0.01 0.10 0.19 -0.55 8.46 8.19 3bn6A1 SER 110 HA -0.01 0.19 0.71 -0.75 4.49 4.63 3bn6A1 SER 110 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 3bn6A1 SER 110 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 3bn6A1 GLU 111 H -0.01 0.04 -0.02 -0.55 8.60 8.07 3bn6A1 GLU 111 HA 0.00 0.18 0.90 -0.75 4.29 4.62 3bn6A1 GLU 111 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 3bn6A1 GLU 111 HB3 0.00 0.11 0.01 -0.04 1.99 2.07 3bn6A1 GLU 111 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 3bn6A1 GLU 111 HG3 -0.00 -0.11 -0.22 -0.04 2.34 1.97 3bn6A1 SER 112 H 0.02 0.09 0.09 -0.55 8.46 8.12 3bn6A1 SER 112 HA 0.04 0.15 0.44 -0.75 4.49 4.37 3bn6A1 SER 112 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 3bn6A1 SER 112 HB3 0.10 0.08 0.04 -0.04 3.93 4.11 3bn6A1 LYS 113 H 0.12 0.53 0.36 -0.55 8.42 8.88 3bn6A1 LYS 113 HA -0.06 0.03 0.49 -0.75 4.32 4.02 3bn6A1 LYS 113 HB2 0.05 -0.09 0.09 -0.04 1.87 1.88 3bn6A1 LYS 113 HB3 0.07 0.00 0.05 -0.04 1.79 1.87 3bn6A1 LYS 113 HG2 -0.98 0.03 -0.44 -0.04 1.46 0.03 3bn6A1 LYS 113 HG3 -0.26 -0.00 0.00 -0.04 1.46 1.16 3bn6A1 LYS 113 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 3bn6A1 LYS 113 HD3 -0.30 -0.03 -0.10 -0.04 1.68 1.21 3bn6A1 LYS 113 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3bn6A1 LYS 113 HE3 -0.57 0.04 -0.09 -0.04 2.99 2.33 3bn6A1 ILE 114 H -0.14 0.16 0.17 -0.55 8.25 7.89 3bn6A1 ILE 114 HA 0.00 0.20 0.80 -0.75 4.18 4.43 3bn6A1 ILE 114 HB -0.05 -0.03 0.11 -0.04 1.89 1.88 3bn6A1 ILE 114 HG12 0.05 0.01 -0.16 -0.04 1.49 1.35 3bn6A1 ILE 114 HG13 0.00 0.09 -0.18 -0.04 1.21 1.08 3bn6A1 ILE 114 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.69 3bn6A1 ILE 114 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 3bn6A1 PHE 115 H 0.05 0.78 0.29 -0.55 8.34 8.91 3bn6A1 PHE 115 HA -0.12 0.16 0.79 -0.75 4.62 4.71 3bn6A1 PHE 115 HB2 -0.98 -0.02 0.01 -0.04 3.15 2.12 3bn6A1 PHE 115 HB3 -0.33 0.09 -0.05 -0.04 3.06 2.73 3bn6A1 PHE 115 HD2 -0.00 0.13 -0.03 -0.04 7.28 7.34 3bn6A1 PHE 115 HE2 0.12 -0.03 -0.09 -0.04 7.38 7.33 3bn6A1 PHE 115 HZ -0.52 -0.04 -0.12 -0.04 7.32 6.61 3bn6A1 PRO 116 HA -0.01 0.07 0.60 -0.51 4.44 4.59 3bn6A1 PRO 116 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 3bn6A1 PRO 116 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 3bn6A1 PRO 116 HG2 0.03 0.04 0.14 -0.04 2.03 2.20 3bn6A1 PRO 116 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 3bn6A1 PRO 116 HD2 0.08 0.04 0.25 -0.04 3.68 4.01 3bn6A1 PRO 116 HD3 -0.03 0.17 0.22 -0.04 3.65 3.97 3bn6A1 GLY 117 H 0.06 0.74 0.16 -0.55 8.43 8.84 3bn6A1 GLY 117 HA2 0.22 0.11 0.58 -0.51 4.01 4.42 3bn6A1 GLY 117 HA3 0.26 -0.04 0.09 -0.51 4.01 3.81 3bn6A1 ASN 118 H 0.19 0.38 0.21 -0.55 8.53 8.76 3bn6A1 ASN 118 HA -0.04 0.11 0.48 -0.75 4.76 4.56 3bn6A1 ASN 118 HB2 0.05 0.01 0.02 -0.04 2.88 2.91 3bn6A1 ASN 118 HB3 -0.19 -0.16 0.14 -0.04 2.79 2.54 3bn6A1 ASN 118 HD21 0.05 0.52 0.08 -0.04 7.03 7.63 3bn6A1 ASN 118 HD22 0.00 -0.11 -0.04 -0.04 7.74 7.56 3bn6A1 MET 119 H -0.32 0.04 0.14 -0.55 8.47 7.78 3bn6A1 MET 119 HA -0.60 0.17 0.63 -0.75 4.52 3.97 3bn6A1 MET 119 HB2 -0.14 -0.03 0.14 -0.04 2.15 2.08 3bn6A1 MET 119 HB3 -0.11 0.11 -0.06 -0.04 2.03 1.93 3bn6A1 MET 119 HG2 -0.07 0.02 -0.05 -0.04 2.63 2.49 3bn6A1 MET 119 HG3 -0.11 0.02 -0.06 -0.04 2.56 2.37 3bn6A1 MET 119 HE3 -0.07 0.00 -0.04 -0.04 2.10 1.95 3bn6A1 ASP 120 H -0.60 0.18 0.14 -0.55 8.40 7.57 3bn6A1 ASP 120 HA -0.15 0.17 0.39 -0.75 4.63 4.28 3bn6A1 ASP 120 HB2 -0.04 -0.12 0.19 -0.04 2.71 2.71 3bn6A1 ASP 120 HB3 -0.11 0.23 -0.05 -0.04 2.70 2.74 3bn6A1 ASN 121 H 0.04 0.13 0.11 -0.55 8.53 8.27 3bn6A1 ASN 121 HA 0.13 0.22 0.75 -0.75 4.76 5.10 3bn6A1 ASN 121 HB2 0.10 -0.02 -0.22 -0.04 2.88 2.70 3bn6A1 ASN 121 HB3 0.13 0.04 -0.03 -0.04 2.79 2.89 3bn6A1 ASN 121 HD21 0.04 0.01 -0.09 -0.04 7.03 6.96 3bn6A1 ASN 121 HD22 0.06 0.04 -0.20 -0.04 7.74 7.60 3bn6A1 ASN 122 H 0.03 -0.06 -0.01 -0.55 8.53 7.94 3bn6A1 ASN 122 HA 0.08 0.38 1.09 -0.75 4.76 5.57 3bn6A1 ASN 122 HB2 0.03 -0.07 0.00 -0.04 2.88 2.80 3bn6A1 ASN 122 HB3 0.05 0.04 -0.00 -0.04 2.79 2.83 3bn6A1 ASN 122 HD21 0.04 0.03 -0.10 -0.04 7.03 6.96 3bn6A1 ASN 122 HD22 0.03 -0.04 -0.07 -0.04 7.74 7.62 3bn6A1 SER 123 H 0.01 -0.11 -0.02 -0.55 8.46 7.80 3bn6A1 SER 123 HA 0.03 0.06 0.46 -0.75 4.49 4.29 3bn6A1 SER 123 HB2 -0.02 -0.09 0.00 -0.04 3.95 3.81 3bn6A1 SER 123 HB3 0.01 0.15 -0.01 -0.04 3.93 4.03 3bn6A1 HIS 124 H 0.10 0.07 0.19 -0.55 8.41 8.23 3bn6A1 HIS 124 HA 0.02 0.24 0.60 -0.75 4.63 4.74 3bn6A1 HIS 124 HB2 0.00 -0.05 0.13 -0.04 3.26 3.31 3bn6A1 HIS 124 HB3 0.01 -0.02 -0.07 -0.04 3.20 3.08 3bn6A1 HIS 124 HD2 0.02 0.18 -0.14 -0.04 6.97 6.99 3bn6A1 HIS 124 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.66 3bn6A1 LYS 125 H 0.06 0.50 0.28 -0.55 8.42 8.70 3bn6A1 LYS 125 HA 0.05 0.14 0.89 -0.75 4.32 4.64 3bn6A1 LYS 125 HB2 0.05 -0.03 -0.13 -0.04 1.87 1.71 3bn6A1 LYS 125 HB3 0.09 -0.07 0.06 -0.04 1.79 1.82 3bn6A1 LYS 125 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.30 3bn6A1 LYS 125 HG3 0.05 0.28 -0.34 -0.04 1.46 1.42 3bn6A1 LYS 125 HD2 0.06 -0.01 -0.34 -0.04 1.69 1.36 3bn6A1 LYS 125 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.54 3bn6A1 LYS 125 HE2 0.02 -0.10 -0.05 -0.04 2.99 2.82 3bn6A1 LYS 125 HE3 0.03 0.14 -0.16 -0.04 2.99 2.96 3bn6A1 LYS 126 H 0.03 0.17 0.11 -0.55 8.42 8.17 3bn6A1 LYS 126 HA -0.02 0.32 1.20 -0.75 4.32 5.07 3bn6A1 LYS 126 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.75 3bn6A1 LYS 126 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 3bn6A1 LYS 126 HG2 -0.06 -0.02 -0.40 -0.04 1.46 0.93 3bn6A1 LYS 126 HG3 -0.07 0.05 -0.08 -0.04 1.46 1.32 3bn6A1 LYS 126 HD2 -0.04 0.01 -0.13 -0.04 1.69 1.49 3bn6A1 LYS 126 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 3bn6A1 LYS 126 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3bn6A1 LYS 126 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.82 3bn6A1 ASN 127 H -0.11 0.69 0.42 -0.55 8.53 8.98 3bn6A1 ASN 127 HA -0.05 0.16 0.93 -0.75 4.76 5.05 3bn6A1 ASN 127 HB2 -0.20 -0.03 0.07 -0.04 2.88 2.68 3bn6A1 ASN 127 HB3 -0.11 -0.01 -0.06 -0.04 2.79 2.57 3bn6A1 ASN 127 HD21 0.03 0.62 -0.06 -0.04 7.03 7.57 3bn6A1 ASN 127 HD22 0.09 -0.11 -0.15 -0.04 7.74 7.53 3bn6A1 ILE 128 H -0.07 0.21 0.15 -0.55 8.25 7.98 3bn6A1 ILE 128 HA -0.31 0.20 1.09 -0.75 4.18 4.40 3bn6A1 ILE 128 HB -0.03 -0.05 0.09 -0.04 1.89 1.86 3bn6A1 ILE 128 HG12 -0.06 -0.07 -0.20 -0.04 1.49 1.11 3bn6A1 ILE 128 HG13 -0.03 0.00 -0.06 -0.04 1.21 1.08 3bn6A1 ILE 128 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.76 3bn6A1 ILE 128 HD13 -0.09 0.02 -0.10 -0.04 0.88 0.67 3bn6A1 PHE 129 H -0.30 0.54 0.05 -0.55 8.34 8.08 3bn6A1 PHE 129 HA 0.13 0.01 0.48 -0.75 4.62 4.48 3bn6A1 PHE 129 HB2 -0.01 0.06 0.00 -0.04 3.15 3.16 3bn6A1 PHE 129 HB3 0.17 0.04 -0.19 -0.04 3.06 3.04 3bn6A1 PHE 129 HD2 -0.29 -0.00 -0.31 -0.04 7.28 6.64 3bn6A1 PHE 129 HE2 -0.62 0.01 -0.19 -0.04 7.38 6.55 3bn6A1 PHE 129 HZ -0.12 -0.01 -0.18 -0.04 7.32 6.97 3bn6A1 GLU 130 H 0.31 0.16 0.17 -0.55 8.60 8.70 3bn6A1 GLU 130 HA 0.13 0.06 0.33 -0.75 4.29 4.06 3bn6A1 GLU 130 HB2 0.20 -0.04 0.07 -0.04 2.09 2.29 3bn6A1 GLU 130 HB3 0.12 0.00 0.09 -0.04 1.99 2.16 3bn6A1 GLU 130 HG2 0.10 0.02 0.07 -0.04 2.34 2.49 3bn6A1 GLU 130 HG3 0.17 0.03 0.15 -0.04 2.34 2.65 3bn6A1 THR 131 H 0.44 -0.01 -0.46 -0.55 8.28 7.71 3bn6A1 THR 131 HA 0.14 0.21 0.90 -0.75 4.39 4.89 3bn6A1 THR 131 HB 0.15 -0.05 0.14 -0.04 4.32 4.53 3bn6A1 THR 131 HG23 0.07 0.03 0.00 -0.04 1.22 1.27 3bn6A1 PRO 132 HA 0.01 0.12 0.52 -0.51 4.44 4.58 3bn6A1 PRO 132 HB2 -0.01 -0.08 -0.04 -0.04 2.28 2.11 3bn6A1 PRO 132 HB3 -0.06 0.03 -0.05 -0.04 2.02 1.90 3bn6A1 PRO 132 HG2 0.03 -0.03 0.03 -0.04 2.03 2.03 3bn6A1 PRO 132 HG3 0.07 0.14 0.09 -0.04 2.03 2.30 3bn6A1 PRO 132 HD2 0.07 0.01 0.15 -0.04 3.68 3.87 3bn6A1 PRO 132 HD3 0.12 0.35 -0.26 -0.04 3.65 3.82 3bn6A1 PHE 133 H -0.73 0.38 0.35 -0.55 8.34 7.80 3bn6A1 PHE 133 HA -0.13 0.19 0.94 -0.75 4.62 4.87 3bn6A1 PHE 133 HB2 -0.84 -0.01 0.05 -0.04 3.15 2.31 3bn6A1 PHE 133 HB3 -0.46 0.09 -0.03 -0.04 3.06 2.63 3bn6A1 PHE 133 HD2 -0.35 0.05 -0.26 -0.04 7.28 6.68 3bn6A1 PHE 133 HE2 -0.84 -0.01 -0.11 -0.04 7.38 6.38 3bn6A1 PHE 133 HZ -0.22 -0.01 -0.09 -0.04 7.32 6.96 3bn6A1 GLN 134 H 0.08 0.19 0.18 -0.55 8.47 8.37 3bn6A1 GLN 134 HA -0.00 0.32 1.02 -0.75 4.36 4.94 3bn6A1 GLN 134 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 3bn6A1 GLN 134 HB3 0.06 -0.03 0.14 -0.04 2.02 2.15 3bn6A1 GLN 134 HG2 0.04 -0.05 -0.20 -0.04 2.40 2.16 3bn6A1 GLN 134 HG3 0.01 0.04 -0.14 -0.04 2.39 2.26 3bn6A1 GLN 134 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 3bn6A1 GLN 134 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 3bn6A1 ALA 135 H 0.08 0.69 0.39 -0.55 8.40 9.01 3bn6A1 ALA 135 HA 0.15 0.01 0.48 -0.75 4.34 4.23 3bn6A1 ALA 135 HB3 0.35 0.06 -0.05 -0.04 1.41 1.74 3bn6A1 ARG 136 H 0.15 0.28 0.35 -0.55 8.46 8.69 3bn6A1 ARG 136 HA -0.04 0.38 0.89 -0.75 4.34 4.81 3bn6A1 ARG 136 HB2 -0.01 -0.06 -0.16 -0.04 1.90 1.63 3bn6A1 ARG 136 HB3 0.11 0.01 0.18 -0.04 1.80 2.06 3bn6A1 ARG 136 HG2 -1.01 -0.03 -0.29 -0.04 1.67 0.30 3bn6A1 ARG 136 HG3 -0.28 -0.06 -0.08 -0.04 1.67 1.21 3bn6A1 ARG 136 HD2 -0.08 -0.00 -0.24 -0.04 3.22 2.86 3bn6A1 ARG 136 HD3 0.05 0.12 -0.09 -0.04 3.22 3.26 3bn6A1 PHE 137 H 0.32 0.48 0.38 -0.55 8.34 8.97 3bn6A1 PHE 137 HA 0.15 0.37 1.19 -0.75 4.62 5.57 3bn6A1 PHE 137 HB2 -0.09 -0.17 -0.04 -0.04 3.15 2.81 3bn6A1 PHE 137 HB3 0.39 0.08 -0.14 -0.04 3.06 3.35 3bn6A1 PHE 137 HD2 0.04 0.00 -0.22 -0.04 7.28 7.06 3bn6A1 PHE 137 HE2 -0.00 0.15 -0.19 -0.04 7.38 7.30 3bn6A1 PHE 137 HZ -0.01 0.07 -0.17 -0.04 7.32 7.16 3bn6A1 VAL 138 H 0.32 0.66 0.35 -0.55 8.24 9.02 3bn6A1 VAL 138 HA 0.35 0.25 1.13 -0.75 4.13 5.11 3bn6A1 VAL 138 HB 0.18 -0.02 0.10 -0.04 2.12 2.34 3bn6A1 VAL 138 HG13 0.20 0.00 -0.12 -0.04 0.97 1.00 3bn6A1 VAL 138 HG23 0.33 -0.01 -0.25 -0.04 0.95 0.98 3bn6A1 ARG 139 H 0.02 0.67 0.35 -0.55 8.46 8.94 3bn6A1 ARG 139 HA -0.04 0.37 1.22 -0.75 4.34 5.14 3bn6A1 ARG 139 HB2 -0.31 0.05 -0.09 -0.04 1.90 1.52 3bn6A1 ARG 139 HB3 -0.59 -0.04 -0.12 -0.04 1.80 1.01 3bn6A1 ARG 139 HG2 -1.23 -0.05 -0.19 -0.04 1.67 0.15 3bn6A1 ARG 139 HG3 -0.51 -0.06 -0.12 -0.04 1.67 0.94 3bn6A1 ARG 139 HD2 -1.56 -0.03 -0.22 -0.04 3.22 1.37 3bn6A1 ARG 139 HD3 -0.99 0.05 -0.22 -0.04 3.22 2.01 3bn6A1 ILE 140 H -0.00 0.66 0.35 -0.55 8.25 8.70 3bn6A1 ILE 140 HA 0.06 0.22 0.93 -0.75 4.18 4.64 3bn6A1 ILE 140 HB -0.02 -0.05 0.18 -0.04 1.89 1.96 3bn6A1 ILE 140 HG12 -0.09 0.04 -0.08 -0.04 1.49 1.32 3bn6A1 ILE 140 HG13 -0.01 -0.04 -0.18 -0.04 1.21 0.94 3bn6A1 ILE 140 HG23 -0.22 0.01 -0.16 -0.04 0.93 0.51 3bn6A1 ILE 140 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.65 3bn6A1 GLN 141 H 0.19 0.66 0.16 -0.55 8.47 8.93 3bn6A1 GLN 141 HA 0.20 0.29 0.96 -0.75 4.36 5.07 3bn6A1 GLN 141 HB2 0.16 -0.15 0.10 -0.04 2.15 2.22 3bn6A1 GLN 141 HB3 0.14 0.16 0.01 -0.04 2.02 2.28 3bn6A1 GLN 141 HG2 0.00 0.07 -0.22 -0.04 2.40 2.21 3bn6A1 GLN 141 HG3 0.00 -0.09 -0.52 -0.04 2.39 1.74 3bn6A1 GLN 141 HE21 -0.13 -0.04 -0.15 -0.04 6.97 6.60 3bn6A1 GLN 141 HE22 -0.20 0.05 -0.16 -0.04 7.69 7.34 3bn6A1 PRO 142 HA 0.37 0.06 0.59 -0.51 4.44 4.95 3bn6A1 PRO 142 HB2 0.21 0.02 -0.00 -0.04 2.28 2.47 3bn6A1 PRO 142 HB3 0.33 -0.01 0.02 -0.04 2.02 2.32 3bn6A1 PRO 142 HG2 0.28 -0.03 -0.08 -0.04 2.03 2.16 3bn6A1 PRO 142 HG3 0.28 0.02 -0.07 -0.04 2.03 2.21 3bn6A1 PRO 142 HD2 0.24 0.29 0.03 -0.04 3.68 4.21 3bn6A1 PRO 142 HD3 0.24 0.30 -0.03 -0.04 3.65 4.12 3bn6A1 VAL 143 H 0.33 0.61 0.46 -0.55 8.24 9.09 3bn6A1 VAL 143 HA 0.26 0.18 0.89 -0.75 4.13 4.70 3bn6A1 VAL 143 HB 0.13 -0.04 -0.18 -0.04 2.12 1.99 3bn6A1 VAL 143 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 3bn6A1 VAL 143 HG23 0.16 0.03 -0.10 -0.04 0.95 1.00 3bn6A1 ALA 144 H 0.24 0.35 0.34 -0.55 8.40 8.78 3bn6A1 ALA 144 HA -0.75 0.17 0.66 -0.75 4.34 3.67 3bn6A1 ALA 144 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.20 3bn6A1 TRP 145 H -0.87 0.34 0.17 -0.55 7.97 7.06 3bn6A1 TRP 145 HA 0.00 -0.03 0.86 -0.75 4.62 4.69 3bn6A1 TRP 145 HB2 -0.13 0.20 -0.17 -0.04 3.23 3.09 3bn6A1 TRP 145 HB3 -0.02 0.00 -0.21 -0.04 3.23 2.96 3bn6A1 TRP 145 HD1 -0.17 -0.02 -0.67 -0.04 7.22 6.32 3bn6A1 TRP 145 HE1 -0.11 0.05 -0.17 -0.04 10.20 9.93 3bn6A1 TRP 145 HE3 0.03 -0.01 -0.61 -0.04 7.59 6.96 3bn6A1 TRP 145 HZ2 -0.05 0.13 -0.21 -0.04 7.44 7.27 3bn6A1 TRP 145 HZ3 0.04 0.14 -0.56 -0.04 7.13 6.71 3bn6A1 TRP 145 HH2 -0.00 -0.09 -0.29 -0.04 7.19 6.76 3bn6A1 HIS 146 H -0.12 0.71 0.30 -0.55 8.41 8.76 3bn6A1 HIS 146 HA -0.17 0.13 0.91 -0.75 4.63 4.74 3bn6A1 HIS 146 HB2 -0.71 0.02 -0.09 -0.04 3.26 2.44 3bn6A1 HIS 146 HB3 -1.49 -0.05 0.08 -0.04 3.20 1.70 3bn6A1 HIS 146 HD2 -0.11 0.12 -0.19 -0.04 6.97 6.75 3bn6A1 HIS 146 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 3bn6A1 ASN 147 H -0.30 0.17 0.05 -0.55 8.53 7.90 3bn6A1 ASN 147 HA -0.20 0.00 0.39 -0.75 4.76 4.20 3bn6A1 ASN 147 HB2 -0.22 0.31 0.11 -0.04 2.88 3.04 3bn6A1 ASN 147 HB3 -0.18 -0.03 -0.02 -0.04 2.79 2.53 3bn6A1 ASN 147 HD21 -0.03 -0.11 0.01 -0.04 7.03 6.86 3bn6A1 ASN 147 HD22 -0.02 0.71 0.04 -0.04 7.74 8.43 3bn6A1 ARG 148 H -0.17 0.68 0.24 -0.55 8.46 8.66 3bn6A1 ARG 148 HA -0.38 0.11 0.57 -0.75 4.34 3.90 3bn6A1 ARG 148 HB2 -0.36 -0.01 -0.14 -0.04 1.90 1.34 3bn6A1 ARG 148 HB3 -0.52 0.04 -0.20 -0.04 1.80 1.07 3bn6A1 ARG 148 HG2 -0.36 0.16 -0.44 -0.04 1.67 0.98 3bn6A1 ARG 148 HG3 -0.50 -0.02 -0.19 -0.04 1.67 0.93 3bn6A1 ARG 148 HD2 -0.77 0.05 -0.12 -0.04 3.22 2.34 3bn6A1 ARG 148 HD3 -0.53 -0.03 -0.04 -0.04 3.22 2.58 3bn6A1 ILE 149 H -0.62 0.19 -0.05 -0.55 8.25 7.22 3bn6A1 ILE 149 HA -0.20 0.09 0.47 -0.75 4.18 3.78 3bn6A1 ILE 149 HB -0.68 -0.04 0.16 -0.04 1.89 1.29 3bn6A1 ILE 149 HG12 -0.54 0.03 -0.16 -0.04 1.49 0.78 3bn6A1 ILE 149 HG13 -1.44 -0.07 -0.14 -0.04 1.21 -0.48 3bn6A1 ILE 149 HG23 -0.32 0.01 -0.15 -0.04 0.93 0.43 3bn6A1 ILE 149 HD13 -1.01 0.03 -0.03 -0.04 0.88 -0.17 3bn6A1 THR 150 H -0.10 0.21 0.01 -0.55 8.28 7.86 3bn6A1 THR 150 HA -0.32 0.42 1.02 -0.75 4.39 4.76 3bn6A1 THR 150 HB -0.08 -0.04 -0.27 -0.04 4.32 3.89 3bn6A1 THR 150 HG23 -0.03 0.02 -0.38 -0.04 1.22 0.80 3bn6A1 LEU 151 H 0.16 0.63 0.27 -0.55 8.37 8.89 3bn6A1 LEU 151 HA 0.16 0.39 1.13 -0.75 4.35 5.27 3bn6A1 LEU 151 HB2 0.53 -0.04 -0.01 -0.04 1.64 2.07 3bn6A1 LEU 151 HB3 0.20 0.02 -0.11 -0.04 1.64 1.71 3bn6A1 LEU 151 HG 0.25 -0.09 -0.36 -0.04 1.64 1.40 3bn6A1 LEU 151 HD13 0.26 -0.01 -0.11 -0.04 0.93 1.03 3bn6A1 LEU 151 HD23 0.08 0.03 0.05 -0.04 0.89 1.01 3bn6A1 ARG 152 H 0.12 0.48 0.36 -0.55 8.46 8.86 3bn6A1 ARG 152 HA 0.15 0.02 0.46 -0.75 4.34 4.22 3bn6A1 ARG 152 HB2 0.09 0.00 0.03 -0.04 1.90 1.98 3bn6A1 ARG 152 HB3 0.06 -0.13 -0.23 -0.04 1.80 1.45 3bn6A1 ARG 152 HG2 0.15 0.10 0.24 -0.04 1.67 2.11 3bn6A1 ARG 152 HG3 0.17 -0.05 -0.08 -0.04 1.67 1.68 3bn6A1 ARG 152 HD2 0.08 -0.30 0.14 -0.04 3.22 3.10 3bn6A1 ARG 152 HD3 0.11 0.37 0.20 -0.04 3.22 3.86 3bn6A1 VAL 153 H 0.07 0.46 -0.36 -0.55 8.24 7.85 3bn6A1 VAL 153 HA -0.01 0.36 1.16 -0.75 4.13 4.89 3bn6A1 VAL 153 HB 0.03 0.11 -0.00 -0.04 2.12 2.22 3bn6A1 VAL 153 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 3bn6A1 VAL 153 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 3bn6A1 GLU 154 H -0.02 0.61 0.39 -0.55 8.60 9.03 3bn6A1 GLU 154 HA 0.00 -0.03 0.68 -0.75 4.29 4.19 3bn6A1 GLU 154 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 3bn6A1 GLU 154 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 3bn6A1 GLU 154 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 3bn6A1 GLU 154 HG3 -0.01 0.15 -0.13 -0.04 2.34 2.30 3bn6A1 LEU 155 H 0.01 0.04 0.22 -0.55 8.37 8.09 3bn6A1 LEU 155 HA 0.01 0.26 1.09 -0.75 4.35 4.95 3bn6A1 LEU 155 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 3bn6A1 LEU 155 HB3 0.04 0.12 0.08 -0.04 1.64 1.84 3bn6A1 LEU 155 HG 0.04 -0.09 -0.17 -0.04 1.64 1.37 3bn6A1 LEU 155 HD13 0.09 0.02 -0.07 -0.04 0.93 0.93 3bn6A1 LEU 155 HD23 0.10 0.03 0.05 -0.04 0.89 1.03 3bn6A1 LEU 156 H -0.01 0.69 0.24 -0.55 8.37 8.74 3bn6A1 LEU 156 HA -0.02 0.35 0.78 -0.75 4.35 4.70 3bn6A1 LEU 156 HB2 -0.06 -0.12 -0.07 -0.04 1.64 1.35 3bn6A1 LEU 156 HB3 -0.03 0.07 -0.20 -0.04 1.64 1.44 3bn6A1 LEU 156 HG -0.05 -0.09 -0.49 -0.04 1.64 0.97 3bn6A1 LEU 156 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 3bn6A1 LEU 156 HD23 -0.02 0.07 -0.34 -0.04 0.89 0.56 3bn6A1 GLY 157 H -0.02 0.55 0.06 -0.55 8.43 8.48 3bn6A1 GLY 157 HA2 -0.04 0.24 0.29 -0.51 4.01 4.00 3bn6A1 GLY 157 HA3 -0.05 0.28 0.80 -0.51 4.01 4.53 3bn6A1 CYS 158 H -0.04 0.35 0.21 -0.55 8.50 8.47 3bn6A1 CYS 158 HA -0.02 0.16 0.35 -0.75 4.58 4.31 3bn6A1 CYS 158 HB2 -0.01 0.02 0.09 -0.04 2.97 3.03 3bn6A1 CYS 158 HB3 -0.02 0.08 -0.15 -0.04 2.97 2.84