============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 11 1.040 11.806 7.837 1.895 -99.200 -91.000 TRP6 11 1.020 11.854 7.530 -0.465 -99.200 -91.000 TYR 13 0.840 0.692 8.281 2.005 -99.200 -91.000 TRP 30 1.040 1.703 -8.757 1.490 -99.200 -91.000 TRP6 30 1.020 1.032 -9.002 3.758 -99.200 -91.000 TRP 38 1.040 -6.793 8.618 -5.439 -99.200 -91.000 TRP6 38 1.020 -6.685 9.945 -3.466 -99.200 -91.000 TRP 39 1.040 -0.786 2.859 -6.675 -99.200 -91.000 TRP6 39 1.020 1.443 2.022 -6.710 -99.200 -91.000 TYR 50 0.840 -9.630 1.994 -2.702 -99.200 -91.000 TYR 55 0.840 6.481 9.899 0.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b86A4 MET 1 HA -0.01 -0.04 0.19 -0.75 4.52 3.91 2b86A4 MET 1 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.15 2b86A4 MET 1 HB3 -0.01 -0.10 0.09 -0.04 2.03 1.96 2b86A4 MET 1 HG2 -0.01 -0.00 -0.20 -0.04 2.63 2.37 2b86A4 MET 1 HG3 -0.01 -0.00 -0.01 -0.04 2.56 2.50 2b86A4 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 2b86A4 THR 2 H -0.02 0.10 0.09 -0.55 8.28 7.90 2b86A4 THR 2 HA -0.02 0.04 0.54 -0.75 4.39 4.19 2b86A4 THR 2 HB -0.02 0.06 0.04 -0.04 4.32 4.36 2b86A4 THR 2 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 2b86A4 GLU 3 H -0.03 0.10 0.17 -0.55 8.60 8.29 2b86A4 GLU 3 HA -0.02 0.15 0.85 -0.75 4.29 4.51 2b86A4 GLU 3 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 2b86A4 GLU 3 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.97 2b86A4 GLU 3 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.28 2b86A4 GLU 3 HG3 -0.02 0.06 -0.07 -0.04 2.34 2.27 2b86A4 GLU 4 H -0.02 0.13 0.14 -0.55 8.60 8.30 2b86A4 GLU 4 HA -0.02 0.13 0.54 -0.75 4.29 4.19 2b86A4 GLU 4 HB2 -0.04 0.02 0.07 -0.04 2.09 2.09 2b86A4 GLU 4 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 2b86A4 GLU 4 HG2 0.02 -0.01 -0.31 -0.04 2.34 2.00 2b86A4 GLU 4 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 2b86A4 VAL 5 H 0.02 0.45 0.22 -0.55 8.24 8.39 2b86A4 VAL 5 HA 0.02 0.15 0.93 -0.75 4.13 4.47 2b86A4 VAL 5 HB -0.04 -0.02 -0.02 -0.04 2.12 2.01 2b86A4 VAL 5 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.68 2b86A4 VAL 5 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.57 2b86A4 ILE 6 H 0.07 0.22 0.15 -0.55 8.25 8.14 2b86A4 ILE 6 HA 0.24 0.15 1.11 -0.75 4.18 4.92 2b86A4 ILE 6 HB 0.13 -0.02 0.13 -0.04 1.89 2.09 2b86A4 ILE 6 HG12 0.39 0.06 -0.27 -0.04 1.49 1.63 2b86A4 ILE 6 HG13 0.13 0.01 -0.20 -0.04 1.21 1.11 2b86A4 ILE 6 HG23 0.24 0.01 -0.11 -0.04 0.93 1.02 2b86A4 ILE 6 HD13 0.20 0.01 -0.06 -0.04 0.88 0.98 2b86A4 VAL 7 H 0.03 0.60 0.37 -0.55 8.24 8.69 2b86A4 VAL 7 HA 0.03 -0.04 0.98 -0.75 4.13 4.35 2b86A4 VAL 7 HB 0.08 0.27 -0.30 -0.04 2.12 2.13 2b86A4 VAL 7 HG13 0.09 0.02 -0.35 -0.04 0.97 0.68 2b86A4 VAL 7 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.79 2b86A4 ILE 8 H -0.01 0.42 0.25 -0.55 8.25 8.37 2b86A4 ILE 8 HA -0.08 0.05 1.09 -0.75 4.18 4.48 2b86A4 ILE 8 HB -0.06 0.02 0.09 -0.04 1.89 1.90 2b86A4 ILE 8 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.27 2b86A4 ILE 8 HG13 -0.03 -0.20 -0.12 -0.04 1.21 0.83 2b86A4 ILE 8 HG23 -0.08 0.04 -0.05 -0.04 0.93 0.79 2b86A4 ILE 8 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.81 2b86A4 ALA 9 H -0.07 0.44 0.23 -0.55 8.40 8.46 2b86A4 ALA 9 HA -0.02 -0.10 0.57 -0.75 4.34 4.04 2b86A4 ALA 9 HB3 -0.01 0.09 -0.00 -0.04 1.41 1.45 2b86A4 LYS 10 H -0.08 0.19 0.32 -0.55 8.42 8.29 2b86A4 LYS 10 HA -0.37 0.20 1.00 -0.75 4.32 4.40 2b86A4 LYS 10 HB2 -0.88 0.17 0.19 -0.04 1.87 1.31 2b86A4 LYS 10 HB3 -1.22 -0.09 0.14 -0.04 1.79 0.57 2b86A4 LYS 10 HG2 -0.32 0.00 -0.03 -0.04 1.46 1.07 2b86A4 LYS 10 HG3 -0.24 0.03 -0.07 -0.04 1.46 1.14 2b86A4 LYS 10 HD2 -0.31 0.02 -0.01 -0.04 1.69 1.35 2b86A4 LYS 10 HD3 -0.43 -0.05 0.01 -0.04 1.68 1.17 2b86A4 LYS 10 HE2 -0.14 -0.02 -0.02 -0.04 2.99 2.76 2b86A4 LYS 10 HE3 -0.11 0.04 -0.03 -0.04 2.99 2.85 2b86A4 TRP 11 H 0.07 0.11 0.17 -0.55 7.97 7.77 2b86A4 TRP 11 HA -0.05 0.05 0.74 -0.75 4.62 4.61 2b86A4 TRP 11 HB2 -0.06 -0.04 -0.03 -0.04 3.23 3.06 2b86A4 TRP 11 HB3 -0.25 0.00 0.02 -0.04 3.23 2.96 2b86A4 TRP 11 HD1 -0.04 -0.07 0.09 -0.04 7.22 7.17 2b86A4 TRP 11 HE1 0.01 -0.04 0.01 -0.04 10.20 10.15 2b86A4 TRP 11 HE3 0.30 -0.04 0.09 -0.04 7.59 7.90 2b86A4 TRP 11 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.40 2b86A4 TRP 11 HZ3 0.04 0.05 -0.02 -0.04 7.13 7.15 2b86A4 TRP 11 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.14 2b86A4 ASP 12 H 0.10 0.11 0.04 -0.55 8.40 8.11 2b86A4 ASP 12 HA 0.05 0.02 0.08 -0.75 4.63 4.02 2b86A4 ASP 12 HB2 0.01 -0.14 0.11 -0.04 2.71 2.65 2b86A4 ASP 12 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 2b86A4 TYR 13 H 0.12 0.35 0.07 -0.55 8.29 8.29 2b86A4 TYR 13 HA -0.08 0.17 0.87 -0.75 4.56 4.76 2b86A4 TYR 13 HB2 0.12 0.04 -0.16 -0.04 3.06 3.02 2b86A4 TYR 13 HB3 0.07 -0.03 0.01 -0.04 2.98 3.00 2b86A4 TYR 13 HD2 0.20 -0.02 -0.23 -0.04 7.15 7.06 2b86A4 TYR 13 HE2 0.07 -0.05 -0.17 -0.04 6.85 6.66 2b86A4 THR 14 H -0.60 0.22 0.08 -0.55 8.28 7.43 2b86A4 THR 14 HA -0.10 0.05 0.95 -0.75 4.39 4.54 2b86A4 THR 14 HB -0.23 0.02 0.11 -0.04 4.32 4.17 2b86A4 THR 14 HG23 -0.07 0.06 -0.07 -0.04 1.22 1.09 2b86A4 ALA 15 H 0.03 0.06 0.03 -0.55 8.40 7.98 2b86A4 ALA 15 HA 0.32 0.01 0.27 -0.75 4.34 4.19 2b86A4 ALA 15 HB3 0.15 0.04 -0.20 -0.04 1.41 1.35 2b86A4 GLN 16 H 0.26 0.11 0.10 -0.55 8.47 8.39 2b86A4 GLN 16 HA 0.07 0.24 0.82 -0.75 4.36 4.74 2b86A4 GLN 16 HB2 0.11 -0.00 0.19 -0.04 2.15 2.41 2b86A4 GLN 16 HB3 0.04 0.10 -0.04 -0.04 2.02 2.07 2b86A4 GLN 16 HG2 0.31 -0.06 0.05 -0.04 2.40 2.66 2b86A4 GLN 16 HG3 0.38 -0.01 0.04 -0.04 2.39 2.76 2b86A4 GLN 16 HE21 0.22 -0.02 0.02 -0.04 6.97 7.14 2b86A4 GLN 16 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 2b86A4 GLN 17 H 0.14 0.13 -0.14 -0.55 8.47 8.06 2b86A4 GLN 17 HA 0.07 0.23 0.77 -0.75 4.36 4.68 2b86A4 GLN 17 HB2 0.20 0.07 -0.04 -0.04 2.15 2.34 2b86A4 GLN 17 HB3 0.06 -0.18 0.11 -0.04 2.02 1.97 2b86A4 GLN 17 HG2 0.43 -0.08 -0.34 -0.04 2.40 2.36 2b86A4 GLN 17 HG3 0.16 0.05 -0.02 -0.04 2.39 2.54 2b86A4 GLN 17 HE21 -0.38 0.03 0.05 -0.04 6.97 6.63 2b86A4 GLN 17 HE22 -0.29 -0.07 0.06 -0.04 7.69 7.35 2b86A4 ASP 18 H 0.01 0.14 0.12 -0.55 8.40 8.13 2b86A4 ASP 18 HA 0.03 0.17 0.56 -0.75 4.63 4.64 2b86A4 ASP 18 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 2b86A4 ASP 18 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2b86A4 GLN 19 H 0.08 0.03 -0.07 -0.55 8.47 7.96 2b86A4 GLN 19 HA 0.07 0.30 0.97 -0.75 4.36 4.94 2b86A4 GLN 19 HB2 0.15 -0.07 0.20 -0.04 2.15 2.39 2b86A4 GLN 19 HB3 0.11 0.10 0.19 -0.04 2.02 2.37 2b86A4 GLN 19 HG2 0.05 0.11 0.01 -0.04 2.40 2.53 2b86A4 GLN 19 HG3 0.05 -0.09 -0.26 -0.04 2.39 2.05 2b86A4 GLN 19 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 2b86A4 GLN 19 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 2b86A4 GLU 20 H 0.09 0.35 -0.17 -0.55 8.60 8.33 2b86A4 GLU 20 HA 0.12 -0.04 0.66 -0.75 4.29 4.28 2b86A4 GLU 20 HB2 0.18 -0.03 -0.12 -0.04 2.09 2.08 2b86A4 GLU 20 HB3 0.23 0.35 -0.14 -0.04 1.99 2.38 2b86A4 GLU 20 HG2 0.18 -0.26 -0.10 -0.04 2.34 2.12 2b86A4 GLU 20 HG3 0.14 -0.22 -0.61 -0.04 2.34 1.61 2b86A4 LEU 21 H 0.13 0.19 -0.06 -0.55 8.37 8.09 2b86A4 LEU 21 HA 0.07 0.17 0.77 -0.75 4.35 4.61 2b86A4 LEU 21 HB2 0.08 -0.03 -0.15 -0.04 1.64 1.49 2b86A4 LEU 21 HB3 0.06 0.11 -0.16 -0.04 1.64 1.61 2b86A4 LEU 21 HG 0.06 0.06 -0.12 -0.04 1.64 1.59 2b86A4 LEU 21 HD13 0.05 0.00 -0.78 -0.04 0.93 0.17 2b86A4 LEU 21 HD23 0.06 0.05 -0.18 -0.04 0.89 0.77 2b86A4 ASP 22 H 0.06 0.15 0.11 -0.55 8.40 8.18 2b86A4 ASP 22 HA 0.12 0.01 0.67 -0.75 4.63 4.68 2b86A4 ASP 22 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 2b86A4 ASP 22 HB3 0.03 -0.03 0.14 -0.04 2.70 2.80 2b86A4 ILE 23 H 0.13 0.67 0.38 -0.55 8.25 8.89 2b86A4 ILE 23 HA 0.03 0.15 0.86 -0.75 4.18 4.46 2b86A4 ILE 23 HB 0.03 0.02 0.05 -0.04 1.89 1.95 2b86A4 ILE 23 HG12 0.26 0.00 0.06 -0.04 1.49 1.76 2b86A4 ILE 23 HG13 0.16 -0.15 -0.07 -0.04 1.21 1.10 2b86A4 ILE 23 HG23 0.06 0.02 -0.29 -0.04 0.93 0.68 2b86A4 ILE 23 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 2b86A4 LYS 24 H 0.00 0.13 0.08 -0.55 8.42 8.08 2b86A4 LYS 24 HA 0.01 0.21 0.89 -0.75 4.32 4.68 2b86A4 LYS 24 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.80 2b86A4 LYS 24 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.78 2b86A4 LYS 24 HG2 -0.00 0.08 -0.08 -0.04 1.46 1.41 2b86A4 LYS 24 HG3 -0.00 -0.01 -0.24 -0.04 1.46 1.17 2b86A4 LYS 24 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2b86A4 LYS 24 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.62 2b86A4 LYS 24 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2b86A4 LYS 24 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.92 2b86A4 LYS 25 H -0.00 0.14 0.05 -0.55 8.42 8.05 2b86A4 LYS 25 HA 0.00 -0.07 -0.15 -0.75 4.32 3.34 2b86A4 LYS 25 HB2 0.02 -0.06 0.09 -0.04 1.87 1.87 2b86A4 LYS 25 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 2b86A4 LYS 25 HG2 -0.12 0.08 -0.29 -0.04 1.46 1.09 2b86A4 LYS 25 HG3 -0.07 0.18 0.02 -0.04 1.46 1.55 2b86A4 LYS 25 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 2b86A4 LYS 25 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 2b86A4 LYS 25 HE2 0.18 0.03 0.09 -0.04 2.99 3.25 2b86A4 LYS 25 HE3 0.05 -0.10 0.06 -0.04 2.99 2.96 2b86A4 ASN 26 H -0.05 -0.06 -0.10 -0.55 8.53 7.77 2b86A4 ASN 26 HA -0.10 0.51 0.81 -0.75 4.76 5.23 2b86A4 ASN 26 HB2 -0.07 -0.01 -0.03 -0.04 2.88 2.74 2b86A4 ASN 26 HB3 -0.05 -0.08 -0.03 -0.04 2.79 2.59 2b86A4 ASN 26 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.87 2b86A4 ASN 26 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 2b86A4 GLU 27 H -0.05 -0.17 -0.33 -0.55 8.60 7.50 2b86A4 GLU 27 HA -0.08 0.05 0.36 -0.75 4.29 3.86 2b86A4 GLU 27 HB2 -0.05 -0.02 0.08 -0.04 2.09 2.06 2b86A4 GLU 27 HB3 -0.05 -0.17 0.04 -0.04 1.99 1.78 2b86A4 GLU 27 HG2 -0.13 0.11 -0.28 -0.04 2.34 2.00 2b86A4 GLU 27 HG3 -0.10 0.02 0.07 -0.04 2.34 2.28 2b86A4 ARG 28 H -0.17 0.10 0.21 -0.55 8.46 8.06 2b86A4 ARG 28 HA -0.17 0.10 1.11 -0.75 4.34 4.63 2b86A4 ARG 28 HB2 -0.26 -0.08 0.20 -0.04 1.90 1.72 2b86A4 ARG 28 HB3 -0.26 0.09 0.04 -0.04 1.80 1.63 2b86A4 ARG 28 HG2 -0.10 0.02 0.02 -0.04 1.67 1.57 2b86A4 ARG 28 HG3 -0.10 0.04 0.00 -0.04 1.67 1.57 2b86A4 ARG 28 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2b86A4 ARG 28 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 2b86A4 LEU 29 H -0.20 0.35 0.28 -0.55 8.37 8.26 2b86A4 LEU 29 HA -0.53 0.19 1.00 -0.75 4.35 4.24 2b86A4 LEU 29 HB2 -0.05 -0.00 -0.04 -0.04 1.64 1.50 2b86A4 LEU 29 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.49 2b86A4 LEU 29 HG -0.01 0.01 -0.16 -0.04 1.64 1.43 2b86A4 LEU 29 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.72 2b86A4 LEU 29 HD23 -0.13 0.04 -0.50 -0.04 0.89 0.26 2b86A4 TRP 30 H -0.04 0.43 0.26 -0.55 7.97 8.08 2b86A4 TRP 30 HA 0.01 0.10 1.12 -0.75 4.62 5.09 2b86A4 TRP 30 HB2 0.00 -0.01 0.25 -0.04 3.23 3.43 2b86A4 TRP 30 HB3 -0.01 0.09 0.07 -0.04 3.23 3.34 2b86A4 TRP 30 HD1 0.00 -0.01 -0.02 -0.04 7.22 7.15 2b86A4 TRP 30 HE1 0.00 -0.00 -0.07 -0.04 10.20 10.09 2b86A4 TRP 30 HE3 0.01 0.12 -0.20 -0.04 7.59 7.47 2b86A4 TRP 30 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.39 2b86A4 TRP 30 HZ3 0.01 -0.12 -0.41 -0.04 7.13 6.56 2b86A4 TRP 30 HH2 0.00 -0.02 0.02 -0.04 7.19 7.15 2b86A4 LEU 31 H 0.13 0.17 0.17 -0.55 8.37 8.30 2b86A4 LEU 31 HA 0.08 0.05 0.57 -0.75 4.35 4.30 2b86A4 LEU 31 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 2b86A4 LEU 31 HB3 -0.14 -0.06 -0.12 -0.04 1.64 1.28 2b86A4 LEU 31 HG 0.15 -0.02 -0.16 -0.04 1.64 1.57 2b86A4 LEU 31 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.68 2b86A4 LEU 31 HD23 0.26 0.04 -0.14 -0.04 0.89 1.00 2b86A4 LEU 32 H -0.01 0.60 0.43 -0.55 8.37 8.85 2b86A4 LEU 32 HA -0.01 0.17 0.92 -0.75 4.35 4.67 2b86A4 LEU 32 HB2 -0.03 0.05 -0.03 -0.04 1.64 1.59 2b86A4 LEU 32 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 2b86A4 LEU 32 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 2b86A4 LEU 32 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 2b86A4 LEU 32 HD23 0.07 -0.04 -0.18 -0.04 0.89 0.70 2b86A4 ASP 33 H -0.09 0.23 0.23 -0.55 8.40 8.23 2b86A4 ASP 33 HA -0.14 0.11 0.66 -0.75 4.63 4.50 2b86A4 ASP 33 HB2 -0.01 0.16 -0.14 -0.04 2.71 2.68 2b86A4 ASP 33 HB3 0.03 -0.06 0.16 -0.04 2.70 2.80 2b86A4 ASP 34 H -0.38 0.20 0.10 -0.55 8.40 7.78 2b86A4 ASP 34 HA -1.93 0.24 0.84 -0.75 4.63 3.03 2b86A4 ASP 34 HB2 -2.14 0.09 0.08 -0.04 2.71 0.70 2b86A4 ASP 34 HB3 -1.71 -0.04 -0.07 -0.04 2.70 0.84 2b86A4 SER 35 H -0.18 -0.03 -0.02 -0.55 8.46 7.69 2b86A4 SER 35 HA -0.02 0.11 0.43 -0.75 4.49 4.26 2b86A4 SER 35 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.93 2b86A4 SER 35 HB3 0.02 0.03 0.00 -0.04 3.93 3.94 2b86A4 LYS 36 H 0.08 -0.02 -0.22 -0.55 8.42 7.71 2b86A4 LYS 36 HA 0.17 0.09 0.52 -0.75 4.32 4.35 2b86A4 LYS 36 HB2 0.29 0.26 0.03 -0.04 1.87 2.40 2b86A4 LYS 36 HB3 0.30 -0.15 0.07 -0.04 1.79 1.97 2b86A4 LYS 36 HG2 0.11 -0.08 -0.03 -0.04 1.46 1.42 2b86A4 LYS 36 HG3 0.14 0.02 0.00 -0.04 1.46 1.58 2b86A4 LYS 36 HD2 0.13 -0.02 0.02 -0.04 1.69 1.78 2b86A4 LYS 36 HD3 0.11 0.05 -0.06 -0.04 1.68 1.74 2b86A4 LYS 36 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 2b86A4 LYS 36 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 2b86A4 THR 37 H 0.24 0.09 0.12 -0.55 8.28 8.18 2b86A4 THR 37 HA 0.07 0.13 0.32 -0.75 4.39 4.15 2b86A4 THR 37 HB -0.33 0.01 -0.01 -0.04 4.32 3.95 2b86A4 THR 37 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2b86A4 TRP 38 H 0.55 -0.02 -0.32 -0.55 7.97 7.63 2b86A4 TRP 38 HA 0.12 0.10 0.66 -0.75 4.62 4.74 2b86A4 TRP 38 HB2 0.15 -0.02 -0.04 -0.04 3.23 3.28 2b86A4 TRP 38 HB3 0.19 -0.00 -0.14 -0.04 3.23 3.23 2b86A4 TRP 38 HD1 0.05 -0.09 0.01 -0.04 7.22 7.15 2b86A4 TRP 38 HE1 0.02 0.02 -0.02 -0.04 10.20 10.17 2b86A4 TRP 38 HE3 0.11 -0.00 -0.11 -0.04 7.59 7.55 2b86A4 TRP 38 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2b86A4 TRP 38 HZ3 0.08 0.03 -0.05 -0.04 7.13 7.14 2b86A4 TRP 38 HH2 0.03 0.04 0.00 -0.04 7.19 7.23 2b86A4 TRP 39 H 0.39 0.08 -0.26 -0.55 7.97 7.63 2b86A4 TRP 39 HA 0.15 0.36 0.97 -0.75 4.62 5.35 2b86A4 TRP 39 HB2 0.02 0.08 0.11 -0.04 3.23 3.41 2b86A4 TRP 39 HB3 0.04 -0.04 -0.06 -0.04 3.23 3.13 2b86A4 TRP 39 HD1 0.08 0.02 -0.98 -0.04 7.22 6.29 2b86A4 TRP 39 HE1 0.00 0.19 -0.13 -0.04 10.20 10.21 2b86A4 TRP 39 HE3 -0.01 -0.06 -0.11 -0.04 7.59 7.37 2b86A4 TRP 39 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.40 2b86A4 TRP 39 HZ3 -0.01 -0.03 -0.14 -0.04 7.13 6.92 2b86A4 TRP 39 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.09 2b86A4 ARG 40 H 0.15 0.40 0.32 -0.55 8.46 8.78 2b86A4 ARG 40 HA -0.12 0.38 1.07 -0.75 4.34 4.92 2b86A4 ARG 40 HB2 -0.34 -0.00 0.04 -0.04 1.90 1.55 2b86A4 ARG 40 HB3 -0.09 -0.12 0.16 -0.04 1.80 1.71 2b86A4 ARG 40 HG2 -0.20 0.00 -0.12 -0.04 1.67 1.32 2b86A4 ARG 40 HG3 -0.74 0.06 -0.05 -0.04 1.67 0.89 2b86A4 ARG 40 HD2 -0.36 -0.01 -0.07 -0.04 3.22 2.74 2b86A4 ARG 40 HD3 -0.12 -0.01 -0.08 -0.04 3.22 2.97 2b86A4 VAL 41 H -0.01 0.56 0.43 -0.55 8.24 8.66 2b86A4 VAL 41 HA 0.07 0.21 0.97 -0.75 4.13 4.63 2b86A4 VAL 41 HB 0.13 -0.00 -0.31 -0.04 2.12 1.90 2b86A4 VAL 41 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.78 2b86A4 VAL 41 HG23 0.09 0.00 -0.37 -0.04 0.95 0.64 2b86A4 ARG 42 H 0.17 0.63 0.31 -0.55 8.46 9.02 2b86A4 ARG 42 HA 0.11 0.28 1.11 -0.75 4.34 5.09 2b86A4 ARG 42 HB2 0.09 -0.03 -0.08 -0.04 1.90 1.85 2b86A4 ARG 42 HB3 0.26 0.02 0.10 -0.04 1.80 2.14 2b86A4 ARG 42 HG2 0.24 0.05 -0.19 -0.04 1.67 1.73 2b86A4 ARG 42 HG3 0.10 0.02 -0.13 -0.04 1.67 1.62 2b86A4 ARG 42 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2b86A4 ARG 42 HD3 0.00 0.00 -0.09 -0.04 3.22 3.10 2b86A4 ASN 43 H 0.15 0.64 0.32 -0.55 8.53 9.09 2b86A4 ASN 43 HA 0.09 0.23 1.01 -0.75 4.76 5.34 2b86A4 ASN 43 HB2 0.05 0.08 -0.03 -0.04 2.88 2.93 2b86A4 ASN 43 HB3 0.08 -0.03 0.09 -0.04 2.79 2.89 2b86A4 ASN 43 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 2b86A4 ASN 43 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2b86A4 ALA 44 H 0.14 0.22 0.20 -0.55 8.40 8.42 2b86A4 ALA 44 HA 0.46 0.12 0.40 -0.75 4.34 4.56 2b86A4 ALA 44 HB3 0.21 0.03 0.13 -0.04 1.41 1.74 2b86A4 ALA 45 H 0.12 -0.03 -0.56 -0.55 8.40 7.38 2b86A4 ALA 45 HA 0.06 0.16 0.50 -0.75 4.34 4.31 2b86A4 ALA 45 HB3 0.05 0.00 0.06 -0.04 1.41 1.49 2b86A4 ASN 46 H 0.12 0.41 -0.46 -0.55 8.53 8.06 2b86A4 ASN 46 HA 0.06 0.04 0.26 -0.75 4.76 4.36 2b86A4 ASN 46 HB2 0.03 0.23 -0.01 -0.04 2.88 3.09 2b86A4 ASN 46 HB3 0.02 -0.05 0.21 -0.04 2.79 2.93 2b86A4 ASN 46 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 2b86A4 ASN 46 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2b86A4 ARG 47 H 0.08 0.00 -0.23 -0.55 8.46 7.76 2b86A4 ARG 47 HA 0.04 0.22 0.90 -0.75 4.34 4.75 2b86A4 ARG 47 HB2 0.04 0.10 -0.11 -0.04 1.90 1.89 2b86A4 ARG 47 HB3 0.05 -0.13 -0.02 -0.04 1.80 1.66 2b86A4 ARG 47 HG2 0.05 0.03 -0.25 -0.04 1.67 1.46 2b86A4 ARG 47 HG3 0.04 0.03 0.06 -0.04 1.67 1.76 2b86A4 ARG 47 HD2 0.04 0.06 -0.01 -0.04 3.22 3.27 2b86A4 ARG 47 HD3 0.04 0.01 -0.01 -0.04 3.22 3.21 2b86A4 THR 48 H 0.03 0.23 0.17 -0.55 8.28 8.17 2b86A4 THR 48 HA 0.03 0.32 1.07 -0.75 4.39 5.06 2b86A4 THR 48 HB -0.04 0.01 0.03 -0.04 4.32 4.27 2b86A4 THR 48 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 2b86A4 GLY 49 H -0.06 0.45 0.32 -0.55 8.43 8.60 2b86A4 GLY 49 HA2 -0.05 0.13 0.39 -0.51 4.01 3.97 2b86A4 GLY 49 HA3 0.05 -0.08 0.16 -0.51 4.01 3.63 2b86A4 TYR 50 H 0.26 0.65 0.41 -0.55 8.29 9.05 2b86A4 TYR 50 HA 0.20 0.28 0.92 -0.75 4.56 5.20 2b86A4 TYR 50 HB2 0.09 -0.05 0.12 -0.04 3.06 3.17 2b86A4 TYR 50 HB3 0.25 -0.02 -0.16 -0.04 2.98 3.01 2b86A4 TYR 50 HD2 0.11 0.05 -0.14 -0.04 7.15 7.14 2b86A4 TYR 50 HE2 0.04 0.01 -0.06 -0.04 6.85 6.81 2b86A4 VAL 51 H 0.29 0.97 0.31 -0.55 8.24 9.25 2b86A4 VAL 51 HA 0.35 0.14 0.84 -0.75 4.13 4.70 2b86A4 VAL 51 HB 0.12 -0.02 -0.07 -0.04 2.12 2.11 2b86A4 VAL 51 HG13 0.30 0.03 -0.15 -0.04 0.97 1.11 2b86A4 VAL 51 HG23 0.13 0.06 0.07 -0.04 0.95 1.17 2b86A4 PRO 52 HA -0.37 0.12 0.54 -0.51 4.44 4.22 2b86A4 PRO 52 HB2 -0.49 -0.02 0.27 -0.04 2.28 2.00 2b86A4 PRO 52 HB3 -0.56 0.41 0.20 -0.04 2.02 2.04 2b86A4 PRO 52 HG2 -0.90 0.06 0.04 -0.04 2.03 1.20 2b86A4 PRO 52 HG3 -0.52 -0.03 0.01 -0.04 2.03 1.45 2b86A4 PRO 52 HD2 0.13 0.11 0.06 -0.04 3.68 3.94 2b86A4 PRO 52 HD3 0.50 0.15 0.08 -0.04 3.65 4.34 2b86A4 SER 53 H -0.39 0.70 -0.23 -0.55 8.46 8.00 2b86A4 SER 53 HA -0.98 0.04 0.43 -0.75 4.49 3.23 2b86A4 SER 53 HB2 -0.20 0.02 0.16 -0.04 3.95 3.89 2b86A4 SER 53 HB3 -0.31 -0.01 0.00 -0.04 3.93 3.57 2b86A4 ASN 54 H -0.52 0.46 0.30 -0.55 8.53 8.22 2b86A4 ASN 54 HA -0.57 0.14 0.38 -0.75 4.76 3.96 2b86A4 ASN 54 HB2 -0.54 -0.03 0.08 -0.04 2.88 2.35 2b86A4 ASN 54 HB3 -0.37 0.01 0.10 -0.04 2.79 2.49 2b86A4 ASN 54 HD21 -0.35 -0.04 0.05 -0.04 7.03 6.65 2b86A4 ASN 54 HD22 -0.35 -0.00 0.06 -0.04 7.74 7.41 2b86A4 TYR 55 H -0.12 -0.03 -0.51 -0.55 8.29 7.07 2b86A4 TYR 55 HA 0.37 0.10 0.37 -0.75 4.56 4.65 2b86A4 TYR 55 HB2 0.16 0.01 -0.10 -0.04 3.06 3.09 2b86A4 TYR 55 HB3 0.57 -0.05 0.05 -0.04 2.98 3.51 2b86A4 TYR 55 HD2 -0.07 -0.02 -0.05 -0.04 7.15 6.97 2b86A4 TYR 55 HE2 -0.12 -0.00 -0.03 -0.04 6.85 6.66 2b86A4 VAL 56 H -0.02 0.38 -0.52 -0.55 8.24 7.53 2b86A4 VAL 56 HA 0.04 0.07 1.00 -0.75 4.13 4.48 2b86A4 VAL 56 HB 0.05 -0.08 -0.07 -0.04 2.12 1.97 2b86A4 VAL 56 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2b86A4 VAL 56 HG23 0.04 0.04 -0.42 -0.04 0.95 0.58 2b86A4 GLU 57 H 0.01 0.44 0.19 -0.55 8.60 8.69 2b86A4 GLU 57 HA 0.13 0.15 0.80 -0.75 4.29 4.62 2b86A4 GLU 57 HB2 0.00 0.03 -0.00 -0.04 2.09 2.08 2b86A4 GLU 57 HB3 0.05 -0.00 0.09 -0.04 1.99 2.08 2b86A4 GLU 57 HG2 0.07 0.03 -0.02 -0.04 2.34 2.37 2b86A4 GLU 57 HG3 0.06 0.01 -0.53 -0.04 2.34 1.84 2b86A4 ARG 58 H 0.09 0.13 0.14 -0.55 8.46 8.27 2b86A4 ARG 58 HA 0.05 -0.00 0.58 -0.75 4.34 4.22 2b86A4 ARG 58 HB2 0.05 0.01 0.13 -0.04 1.90 2.05 2b86A4 ARG 58 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 2b86A4 ARG 58 HG2 0.04 0.01 -0.04 -0.04 1.67 1.65 2b86A4 ARG 58 HG3 0.09 -0.01 0.03 -0.04 1.67 1.74 2b86A4 ARG 58 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2b86A4 ARG 58 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2b86A4 LYS 59 H 0.02 0.18 0.24 -0.55 8.42 8.31 2b86A4 LYS 59 HA 0.01 0.13 0.35 -0.75 4.32 4.05 2b86A4 LYS 59 HB2 -0.02 0.19 -0.22 -0.04 1.87 1.79 2b86A4 LYS 59 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 2b86A4 LYS 59 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 2b86A4 LYS 59 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 2b86A4 LYS 59 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 2b86A4 LYS 59 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2b86A4 LYS 59 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 2b86A4 LYS 59 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92