============================================================================= 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 11.641 7.782 1.982 -99.200 -91.000 TRP6 11 1.020 11.814 7.329 -0.350 -99.200 -91.000 TYR 13 0.840 0.725 8.675 1.946 -99.200 -91.000 TRP 30 1.040 1.486 -8.684 1.178 -99.200 -91.000 TRP6 30 1.020 0.686 -9.305 3.329 -99.200 -91.000 TRP 38 1.040 -5.835 8.812 -5.280 -99.200 -91.000 TRP6 38 1.020 -6.916 9.630 -3.324 -99.200 -91.000 TRP 39 1.040 -0.544 2.400 -7.127 -99.200 -91.000 TRP6 39 1.020 1.674 1.542 -7.085 -99.200 -91.000 TYR 50 0.840 -9.277 1.712 -3.294 -99.200 -91.000 TYR 55 0.840 6.763 9.951 0.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b86A3 MET 1 HA -0.02 0.01 0.10 -0.75 4.52 3.85 2b86A3 MET 1 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 2b86A3 MET 1 HB3 -0.02 -0.02 0.12 -0.04 2.03 2.08 2b86A3 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 2b86A3 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 2b86A3 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2b86A3 THR 2 H -0.02 0.20 0.08 -0.55 8.28 7.99 2b86A3 THR 2 HA -0.04 0.02 0.65 -0.75 4.39 4.27 2b86A3 THR 2 HB -0.03 0.10 0.14 -0.04 4.32 4.48 2b86A3 THR 2 HG23 -0.07 -0.01 0.02 -0.04 1.22 1.12 2b86A3 GLU 3 H -0.04 0.11 0.19 -0.55 8.60 8.32 2b86A3 GLU 3 HA -0.04 0.09 0.35 -0.75 4.29 3.94 2b86A3 GLU 3 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 2b86A3 GLU 3 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.95 2b86A3 GLU 3 HG2 -0.04 0.03 -0.14 -0.04 2.34 2.15 2b86A3 GLU 3 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 2b86A3 GLU 4 H -0.06 -0.06 -0.19 -0.55 8.60 7.74 2b86A3 GLU 4 HA -0.04 0.11 0.48 -0.75 4.29 4.08 2b86A3 GLU 4 HB2 -0.12 -0.05 0.01 -0.04 2.09 1.89 2b86A3 GLU 4 HB3 -0.15 0.04 -0.09 -0.04 1.99 1.75 2b86A3 GLU 4 HG2 -0.10 0.05 -0.02 -0.04 2.34 2.22 2b86A3 GLU 4 HG3 -0.10 -0.07 0.01 -0.04 2.34 2.13 2b86A3 VAL 5 H 0.02 0.43 0.25 -0.55 8.24 8.39 2b86A3 VAL 5 HA 0.02 0.18 0.89 -0.75 4.13 4.46 2b86A3 VAL 5 HB -0.01 0.00 0.15 -0.04 2.12 2.22 2b86A3 VAL 5 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.76 2b86A3 VAL 5 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.67 2b86A3 ILE 6 H 0.09 0.24 0.14 -0.55 8.25 8.18 2b86A3 ILE 6 HA 0.39 0.17 1.02 -0.75 4.18 5.00 2b86A3 ILE 6 HB 0.15 0.03 0.13 -0.04 1.89 2.16 2b86A3 ILE 6 HG12 0.37 0.02 -0.26 -0.04 1.49 1.57 2b86A3 ILE 6 HG13 0.11 0.03 -0.16 -0.04 1.21 1.16 2b86A3 ILE 6 HG23 0.30 0.01 -0.13 -0.04 0.93 1.07 2b86A3 ILE 6 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.90 2b86A3 VAL 7 H 0.07 0.62 0.34 -0.55 8.24 8.71 2b86A3 VAL 7 HA 0.05 0.12 0.94 -0.75 4.13 4.48 2b86A3 VAL 7 HB 0.10 0.11 -0.19 -0.04 2.12 2.11 2b86A3 VAL 7 HG13 0.12 0.00 -0.28 -0.04 0.97 0.77 2b86A3 VAL 7 HG23 0.13 0.00 -0.18 -0.04 0.95 0.86 2b86A3 ILE 8 H 0.01 0.37 0.18 -0.55 8.25 8.26 2b86A3 ILE 8 HA -0.06 0.08 1.04 -0.75 4.18 4.48 2b86A3 ILE 8 HB -0.05 0.02 0.05 -0.04 1.89 1.87 2b86A3 ILE 8 HG12 -0.04 0.02 -0.20 -0.04 1.49 1.22 2b86A3 ILE 8 HG13 -0.01 -0.09 -0.27 -0.04 1.21 0.80 2b86A3 ILE 8 HG23 -0.07 0.02 -0.30 -0.04 0.93 0.54 2b86A3 ILE 8 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 2b86A3 ALA 9 H -0.05 0.66 0.26 -0.55 8.40 8.72 2b86A3 ALA 9 HA 0.00 -0.05 0.57 -0.75 4.34 4.11 2b86A3 ALA 9 HB3 0.01 0.10 0.10 -0.04 1.41 1.58 2b86A3 LYS 10 H -0.10 0.28 0.33 -0.55 8.42 8.37 2b86A3 LYS 10 HA -0.36 0.28 0.75 -0.75 4.32 4.23 2b86A3 LYS 10 HB2 -0.97 0.13 0.19 -0.04 1.87 1.18 2b86A3 LYS 10 HB3 -1.31 -0.06 0.18 -0.04 1.79 0.55 2b86A3 LYS 10 HG2 -0.34 -0.00 0.03 -0.04 1.46 1.11 2b86A3 LYS 10 HG3 -0.26 0.04 0.08 -0.04 1.46 1.28 2b86A3 LYS 10 HD2 -0.40 0.01 0.03 -0.04 1.69 1.29 2b86A3 LYS 10 HD3 -0.49 -0.04 0.04 -0.04 1.68 1.16 2b86A3 LYS 10 HE2 -0.13 0.04 0.01 -0.04 2.99 2.86 2b86A3 LYS 10 HE3 -0.10 -0.02 -0.00 -0.04 2.99 2.82 2b86A3 TRP 11 H 0.10 0.14 -0.11 -0.55 7.97 7.55 2b86A3 TRP 11 HA -0.03 0.09 0.74 -0.75 4.62 4.66 2b86A3 TRP 11 HB2 0.07 -0.05 -0.04 -0.04 3.23 3.16 2b86A3 TRP 11 HB3 -0.20 0.01 0.00 -0.04 3.23 3.00 2b86A3 TRP 11 HD1 -0.00 -0.07 0.11 -0.04 7.22 7.22 2b86A3 TRP 11 HE1 0.04 -0.03 0.02 -0.04 10.20 10.19 2b86A3 TRP 11 HE3 0.27 0.02 0.11 -0.04 7.59 7.94 2b86A3 TRP 11 HZ2 0.03 -0.02 -0.00 -0.04 7.44 7.41 2b86A3 TRP 11 HZ3 -0.00 0.04 -0.03 -0.04 7.13 7.09 2b86A3 TRP 11 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 2b86A3 ASP 12 H 0.11 0.14 0.06 -0.55 8.40 8.16 2b86A3 ASP 12 HA 0.03 0.01 0.21 -0.75 4.63 4.13 2b86A3 ASP 12 HB2 0.00 -0.15 0.15 -0.04 2.71 2.68 2b86A3 ASP 12 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 2b86A3 TYR 13 H 0.08 0.37 0.10 -0.55 8.29 8.29 2b86A3 TYR 13 HA -0.16 0.17 0.86 -0.75 4.56 4.68 2b86A3 TYR 13 HB2 -0.06 0.03 -0.17 -0.04 3.06 2.81 2b86A3 TYR 13 HB3 -0.01 -0.03 -0.01 -0.04 2.98 2.88 2b86A3 TYR 13 HD2 -0.01 -0.02 -0.25 -0.04 7.15 6.83 2b86A3 TYR 13 HE2 -0.05 -0.08 -0.09 -0.04 6.85 6.59 2b86A3 THR 14 H -0.81 0.19 0.10 -0.55 8.28 7.21 2b86A3 THR 14 HA -0.13 0.08 0.90 -0.75 4.39 4.49 2b86A3 THR 14 HB -0.18 -0.00 -0.03 -0.04 4.32 4.06 2b86A3 THR 14 HG23 -0.33 0.01 -0.03 -0.04 1.22 0.83 2b86A3 ALA 15 H -0.03 0.08 -0.02 -0.55 8.40 7.89 2b86A3 ALA 15 HA 0.15 -0.01 0.29 -0.75 4.34 4.02 2b86A3 ALA 15 HB3 0.07 0.07 -0.28 -0.04 1.41 1.23 2b86A3 GLN 16 H 0.10 0.10 0.20 -0.55 8.47 8.34 2b86A3 GLN 16 HA -0.02 0.12 0.42 -0.75 4.36 4.13 2b86A3 GLN 16 HB2 0.07 -0.04 0.16 -0.04 2.15 2.30 2b86A3 GLN 16 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 2b86A3 GLN 16 HG2 0.01 -0.01 0.11 -0.04 2.40 2.47 2b86A3 GLN 16 HG3 -0.31 -0.00 0.06 -0.04 2.39 2.10 2b86A3 GLN 16 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 2b86A3 GLN 16 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 2b86A3 GLN 17 H 0.12 0.05 -0.11 -0.55 8.47 7.99 2b86A3 GLN 17 HA 0.08 0.27 0.81 -0.75 4.36 4.76 2b86A3 GLN 17 HB2 0.18 -0.03 0.03 -0.04 2.15 2.30 2b86A3 GLN 17 HB3 0.11 -0.10 0.11 -0.04 2.02 2.11 2b86A3 GLN 17 HG2 0.11 0.10 0.00 -0.04 2.40 2.57 2b86A3 GLN 17 HG3 0.20 -0.03 -0.35 -0.04 2.39 2.17 2b86A3 GLN 17 HE21 0.27 0.02 -0.05 -0.04 6.97 7.17 2b86A3 GLN 17 HE22 0.10 0.01 -0.02 -0.04 7.69 7.74 2b86A3 ASP 18 H 0.06 0.18 0.13 -0.55 8.40 8.22 2b86A3 ASP 18 HA 0.05 0.14 0.38 -0.75 4.63 4.44 2b86A3 ASP 18 HB2 0.05 -0.04 0.11 -0.04 2.71 2.78 2b86A3 ASP 18 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 2b86A3 GLN 19 H 0.09 -0.04 -0.20 -0.55 8.47 7.78 2b86A3 GLN 19 HA 0.08 0.12 0.41 -0.75 4.36 4.22 2b86A3 GLN 19 HB2 0.14 -0.08 0.04 -0.04 2.15 2.22 2b86A3 GLN 19 HB3 0.15 0.02 0.06 -0.04 2.02 2.21 2b86A3 GLN 19 HG2 0.08 -0.08 0.05 -0.04 2.40 2.41 2b86A3 GLN 19 HG3 0.09 0.01 0.03 -0.04 2.39 2.48 2b86A3 GLN 19 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.90 2b86A3 GLN 19 HE22 0.05 0.04 -0.01 -0.04 7.69 7.72 2b86A3 GLU 20 H 0.13 0.06 -0.55 -0.55 8.60 7.70 2b86A3 GLU 20 HA 0.14 -0.07 0.50 -0.75 4.29 4.10 2b86A3 GLU 20 HB2 0.14 -0.03 -0.04 -0.04 2.09 2.11 2b86A3 GLU 20 HB3 0.19 0.07 -0.20 -0.04 1.99 2.01 2b86A3 GLU 20 HG2 0.17 0.02 0.08 -0.04 2.34 2.57 2b86A3 GLU 20 HG3 0.22 -0.07 0.18 -0.04 2.34 2.63 2b86A3 LEU 21 H 0.10 0.10 -0.05 -0.55 8.37 7.98 2b86A3 LEU 21 HA 0.05 0.23 0.86 -0.75 4.35 4.74 2b86A3 LEU 21 HB2 0.05 -0.06 -0.10 -0.04 1.64 1.49 2b86A3 LEU 21 HB3 0.03 0.06 -0.09 -0.04 1.64 1.61 2b86A3 LEU 21 HG 0.04 0.12 -0.26 -0.04 1.64 1.51 2b86A3 LEU 21 HD13 0.05 -0.01 -0.56 -0.04 0.93 0.36 2b86A3 LEU 21 HD23 0.04 -0.04 -0.13 -0.04 0.89 0.71 2b86A3 ASP 22 H 0.03 0.16 0.12 -0.55 8.40 8.16 2b86A3 ASP 22 HA 0.06 0.06 0.65 -0.75 4.63 4.65 2b86A3 ASP 22 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2b86A3 ASP 22 HB3 -0.00 0.11 0.08 -0.04 2.70 2.84 2b86A3 ILE 23 H 0.07 0.66 0.36 -0.55 8.25 8.79 2b86A3 ILE 23 HA 0.00 0.15 0.86 -0.75 4.18 4.44 2b86A3 ILE 23 HB 0.02 0.03 0.09 -0.04 1.89 1.99 2b86A3 ILE 23 HG12 0.19 0.03 0.05 -0.04 1.49 1.72 2b86A3 ILE 23 HG13 0.11 -0.16 -0.09 -0.04 1.21 1.03 2b86A3 ILE 23 HG23 0.04 0.04 -0.26 -0.04 0.93 0.71 2b86A3 ILE 23 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 2b86A3 LYS 24 H -0.01 0.15 0.16 -0.55 8.42 8.16 2b86A3 LYS 24 HA -0.00 0.20 0.93 -0.75 4.32 4.70 2b86A3 LYS 24 HB2 -0.03 -0.01 0.02 -0.04 1.87 1.81 2b86A3 LYS 24 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 2b86A3 LYS 24 HG2 -0.02 0.07 -0.09 -0.04 1.46 1.38 2b86A3 LYS 24 HG3 -0.02 -0.02 -0.28 -0.04 1.46 1.10 2b86A3 LYS 24 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 2b86A3 LYS 24 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2b86A3 LYS 24 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 2b86A3 LYS 24 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 2b86A3 LYS 25 H -0.01 0.17 0.02 -0.55 8.42 8.04 2b86A3 LYS 25 HA -0.01 0.00 -0.28 -0.75 4.32 3.28 2b86A3 LYS 25 HB2 -0.07 0.36 -0.02 -0.04 1.87 2.09 2b86A3 LYS 25 HB3 0.05 -0.25 0.10 -0.04 1.79 1.65 2b86A3 LYS 25 HG2 -0.02 -0.13 0.03 -0.04 1.46 1.31 2b86A3 LYS 25 HG3 -0.05 0.10 -0.24 -0.04 1.46 1.23 2b86A3 LYS 25 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2b86A3 LYS 25 HD3 0.02 0.08 0.03 -0.04 1.68 1.77 2b86A3 LYS 25 HE2 0.05 -0.08 0.08 -0.04 2.99 2.99 2b86A3 LYS 25 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 2b86A3 ASN 26 H -0.05 -0.16 -0.52 -0.55 8.53 7.26 2b86A3 ASN 26 HA -0.10 0.39 0.77 -0.75 4.76 5.07 2b86A3 ASN 26 HB2 -0.06 0.01 0.15 -0.04 2.88 2.93 2b86A3 ASN 26 HB3 -0.07 0.06 -0.15 -0.04 2.79 2.58 2b86A3 ASN 26 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 2b86A3 ASN 26 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 2b86A3 GLU 27 H -0.06 0.30 -0.16 -0.55 8.60 8.13 2b86A3 GLU 27 HA -0.08 0.19 0.88 -0.75 4.29 4.53 2b86A3 GLU 27 HB2 -0.06 -0.03 0.04 -0.04 2.09 2.00 2b86A3 GLU 27 HB3 -0.05 -0.17 0.17 -0.04 1.99 1.90 2b86A3 GLU 27 HG2 -0.14 0.11 -0.26 -0.04 2.34 2.01 2b86A3 GLU 27 HG3 -0.11 0.03 0.07 -0.04 2.34 2.29 2b86A3 ARG 28 H -0.15 0.17 0.20 -0.55 8.46 8.12 2b86A3 ARG 28 HA -0.13 0.09 1.11 -0.75 4.34 4.65 2b86A3 ARG 28 HB2 -0.18 0.13 0.02 -0.04 1.90 1.83 2b86A3 ARG 28 HB3 -0.11 -0.01 0.04 -0.04 1.80 1.68 2b86A3 ARG 28 HG2 -0.19 -0.08 0.22 -0.04 1.67 1.58 2b86A3 ARG 28 HG3 -0.41 -0.00 0.08 -0.04 1.67 1.29 2b86A3 ARG 28 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2b86A3 ARG 28 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 2b86A3 LEU 29 H -0.16 0.32 0.29 -0.55 8.37 8.28 2b86A3 LEU 29 HA -0.49 0.19 1.01 -0.75 4.35 4.31 2b86A3 LEU 29 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.53 2b86A3 LEU 29 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.52 2b86A3 LEU 29 HG -0.03 -0.00 -0.14 -0.04 1.64 1.43 2b86A3 LEU 29 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.71 2b86A3 LEU 29 HD23 -0.13 0.04 -0.48 -0.04 0.89 0.29 2b86A3 TRP 30 H -0.09 0.48 0.31 -0.55 7.97 8.12 2b86A3 TRP 30 HA 0.01 0.28 1.15 -0.75 4.62 5.31 2b86A3 TRP 30 HB2 -0.00 -0.07 0.23 -0.04 3.23 3.34 2b86A3 TRP 30 HB3 -0.01 0.06 0.05 -0.04 3.23 3.29 2b86A3 TRP 30 HD1 -0.00 0.04 -0.06 -0.04 7.22 7.15 2b86A3 TRP 30 HE1 -0.00 -0.00 -0.09 -0.04 10.20 10.06 2b86A3 TRP 30 HE3 -0.00 -0.02 -0.23 -0.04 7.59 7.30 2b86A3 TRP 30 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.37 2b86A3 TRP 30 HZ3 0.00 -0.01 -0.32 -0.04 7.13 6.76 2b86A3 TRP 30 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2b86A3 LEU 31 H 0.15 0.32 0.21 -0.55 8.37 8.51 2b86A3 LEU 31 HA 0.08 0.19 0.76 -0.75 4.35 4.63 2b86A3 LEU 31 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.52 2b86A3 LEU 31 HB3 -0.16 -0.05 -0.04 -0.04 1.64 1.35 2b86A3 LEU 31 HG 0.15 -0.01 -0.12 -0.04 1.64 1.62 2b86A3 LEU 31 HD13 0.05 0.00 -0.15 -0.04 0.93 0.79 2b86A3 LEU 31 HD23 0.38 -0.00 -0.16 -0.04 0.89 1.06 2b86A3 LEU 32 H -0.02 0.67 0.35 -0.55 8.37 8.83 2b86A3 LEU 32 HA -0.03 0.21 0.91 -0.75 4.35 4.68 2b86A3 LEU 32 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.49 2b86A3 LEU 32 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 2b86A3 LEU 32 HG 0.02 0.06 -0.27 -0.04 1.64 1.40 2b86A3 LEU 32 HD13 0.01 0.06 -0.37 -0.04 0.93 0.58 2b86A3 LEU 32 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2b86A3 ASP 33 H -0.10 0.15 0.18 -0.55 8.40 8.09 2b86A3 ASP 33 HA -0.14 0.13 0.65 -0.75 4.63 4.52 2b86A3 ASP 33 HB2 0.05 -0.06 0.07 -0.04 2.71 2.73 2b86A3 ASP 33 HB3 0.01 -0.08 0.06 -0.04 2.70 2.65 2b86A3 ASP 34 H -0.35 0.22 0.09 -0.55 8.40 7.81 2b86A3 ASP 34 HA -1.89 0.24 0.80 -0.75 4.63 3.03 2b86A3 ASP 34 HB2 -1.44 0.08 0.09 -0.04 2.71 1.40 2b86A3 ASP 34 HB3 -1.63 -0.02 -0.04 -0.04 2.70 0.96 2b86A3 SER 35 H -0.12 -0.02 -0.07 -0.55 8.46 7.70 2b86A3 SER 35 HA 0.04 0.12 0.43 -0.75 4.49 4.33 2b86A3 SER 35 HB2 -0.01 0.00 0.09 -0.04 3.95 3.98 2b86A3 SER 35 HB3 0.02 -0.04 0.04 -0.04 3.93 3.91 2b86A3 LYS 36 H 0.12 -0.02 -0.26 -0.55 8.42 7.71 2b86A3 LYS 36 HA 0.15 0.09 0.52 -0.75 4.32 4.32 2b86A3 LYS 36 HB2 0.25 0.15 0.02 -0.04 1.87 2.25 2b86A3 LYS 36 HB3 0.20 -0.16 0.03 -0.04 1.79 1.82 2b86A3 LYS 36 HG2 0.08 -0.05 -0.06 -0.04 1.46 1.39 2b86A3 LYS 36 HG3 0.07 0.02 -0.00 -0.04 1.46 1.50 2b86A3 LYS 36 HD2 0.01 -0.04 0.04 -0.04 1.69 1.65 2b86A3 LYS 36 HD3 0.06 0.05 0.00 -0.04 1.68 1.75 2b86A3 LYS 36 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 2b86A3 LYS 36 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2b86A3 THR 37 H 0.22 0.09 0.11 -0.55 8.28 8.15 2b86A3 THR 37 HA 0.22 0.14 0.33 -0.75 4.39 4.33 2b86A3 THR 37 HB 0.44 -0.06 0.09 -0.04 4.32 4.74 2b86A3 THR 37 HG23 0.20 0.00 -0.02 -0.04 1.22 1.36 2b86A3 TRP 38 H 0.53 -0.01 -0.28 -0.55 7.97 7.66 2b86A3 TRP 38 HA 0.08 0.12 0.70 -0.75 4.62 4.77 2b86A3 TRP 38 HB2 0.10 -0.03 -0.01 -0.04 3.23 3.24 2b86A3 TRP 38 HB3 0.16 0.00 -0.19 -0.04 3.23 3.17 2b86A3 TRP 38 HD1 0.04 -0.19 -0.31 -0.04 7.22 6.71 2b86A3 TRP 38 HE1 0.01 0.03 -0.05 -0.04 10.20 10.15 2b86A3 TRP 38 HE3 0.10 0.02 -0.08 -0.04 7.59 7.58 2b86A3 TRP 38 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 2b86A3 TRP 38 HZ3 0.06 -0.03 -0.01 -0.04 7.13 7.11 2b86A3 TRP 38 HH2 0.04 0.01 -0.01 -0.04 7.19 7.18 2b86A3 TRP 39 H 0.31 0.16 -0.12 -0.55 7.97 7.78 2b86A3 TRP 39 HA 0.18 0.30 0.83 -0.75 4.62 5.18 2b86A3 TRP 39 HB2 0.03 0.08 0.10 -0.04 3.23 3.40 2b86A3 TRP 39 HB3 0.06 -0.03 -0.06 -0.04 3.23 3.16 2b86A3 TRP 39 HD1 0.13 0.02 -0.72 -0.04 7.22 6.61 2b86A3 TRP 39 HE1 0.06 0.25 -0.07 -0.04 10.20 10.39 2b86A3 TRP 39 HE3 0.02 -0.05 -0.09 -0.04 7.59 7.43 2b86A3 TRP 39 HZ2 0.02 0.03 0.01 -0.04 7.44 7.46 2b86A3 TRP 39 HZ3 0.02 -0.05 -0.11 -0.04 7.13 6.94 2b86A3 TRP 39 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 2b86A3 ARG 40 H 0.19 0.31 0.31 -0.55 8.46 8.72 2b86A3 ARG 40 HA -0.11 0.27 0.99 -0.75 4.34 4.73 2b86A3 ARG 40 HB2 -0.31 0.01 0.06 -0.04 1.90 1.62 2b86A3 ARG 40 HB3 -0.11 -0.14 0.13 -0.04 1.80 1.64 2b86A3 ARG 40 HG2 -0.28 0.05 -0.02 -0.04 1.67 1.37 2b86A3 ARG 40 HG3 -1.14 -0.03 -0.20 -0.04 1.67 0.25 2b86A3 ARG 40 HD2 -0.48 -0.01 -0.08 -0.04 3.22 2.61 2b86A3 ARG 40 HD3 -0.16 -0.02 -0.08 -0.04 3.22 2.93 2b86A3 VAL 41 H -0.03 0.75 0.50 -0.55 8.24 8.90 2b86A3 VAL 41 HA 0.07 0.26 0.99 -0.75 4.13 4.70 2b86A3 VAL 41 HB 0.12 -0.01 -0.32 -0.04 2.12 1.88 2b86A3 VAL 41 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 2b86A3 VAL 41 HG23 0.09 -0.03 -0.39 -0.04 0.95 0.57 2b86A3 ARG 42 H 0.16 0.64 0.37 -0.55 8.46 9.08 2b86A3 ARG 42 HA 0.10 0.25 1.07 -0.75 4.34 5.00 2b86A3 ARG 42 HB2 0.12 -0.02 -0.09 -0.04 1.90 1.87 2b86A3 ARG 42 HB3 0.36 0.00 0.09 -0.04 1.80 2.21 2b86A3 ARG 42 HG2 0.37 0.07 -0.21 -0.04 1.67 1.86 2b86A3 ARG 42 HG3 0.14 -0.03 -0.15 -0.04 1.67 1.59 2b86A3 ARG 42 HD2 0.07 0.01 -0.08 -0.04 3.22 3.17 2b86A3 ARG 42 HD3 0.06 -0.01 -0.09 -0.04 3.22 3.13 2b86A3 ASN 43 H 0.11 0.53 0.27 -0.55 8.53 8.90 2b86A3 ASN 43 HA -0.10 0.23 1.01 -0.75 4.76 5.15 2b86A3 ASN 43 HB2 0.00 0.10 0.02 -0.04 2.88 2.97 2b86A3 ASN 43 HB3 0.04 -0.07 0.13 -0.04 2.79 2.84 2b86A3 ASN 43 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 2b86A3 ASN 43 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 2b86A3 ALA 44 H -0.08 0.23 0.21 -0.55 8.40 8.21 2b86A3 ALA 44 HA 0.39 0.12 0.41 -0.75 4.34 4.50 2b86A3 ALA 44 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 2b86A3 ALA 45 H 0.06 -0.01 -0.49 -0.55 8.40 7.41 2b86A3 ALA 45 HA 0.05 0.17 0.52 -0.75 4.34 4.32 2b86A3 ALA 45 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2b86A3 ASN 46 H 0.13 0.44 -0.47 -0.55 8.53 8.09 2b86A3 ASN 46 HA 0.09 0.03 0.26 -0.75 4.76 4.39 2b86A3 ASN 46 HB2 0.05 -0.01 -0.25 -0.04 2.88 2.63 2b86A3 ASN 46 HB3 0.04 0.15 0.26 -0.04 2.79 3.19 2b86A3 ASN 46 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 2b86A3 ASN 46 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2b86A3 ARG 47 H 0.07 -0.01 -0.21 -0.55 8.46 7.76 2b86A3 ARG 47 HA 0.04 0.21 0.95 -0.75 4.34 4.79 2b86A3 ARG 47 HB2 0.04 0.08 -0.10 -0.04 1.90 1.88 2b86A3 ARG 47 HB3 0.04 -0.14 0.03 -0.04 1.80 1.70 2b86A3 ARG 47 HG2 0.04 0.06 -0.29 -0.04 1.67 1.44 2b86A3 ARG 47 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 2b86A3 ARG 47 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2b86A3 ARG 47 HD3 0.03 -0.10 -0.05 -0.04 3.22 3.06 2b86A3 THR 48 H 0.03 0.21 0.21 -0.55 8.28 8.18 2b86A3 THR 48 HA 0.03 0.32 1.21 -0.75 4.39 5.19 2b86A3 THR 48 HB -0.04 0.01 0.06 -0.04 4.32 4.31 2b86A3 THR 48 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 2b86A3 GLY 49 H -0.04 0.55 0.42 -0.55 8.43 8.81 2b86A3 GLY 49 HA2 -0.01 0.10 0.46 -0.51 4.01 4.05 2b86A3 GLY 49 HA3 0.06 0.14 0.40 -0.51 4.01 4.09 2b86A3 TYR 50 H 0.30 0.19 0.03 -0.55 8.29 8.26 2b86A3 TYR 50 HA 0.20 0.27 0.90 -0.75 4.56 5.18 2b86A3 TYR 50 HB2 0.29 -0.05 0.09 -0.04 3.06 3.35 2b86A3 TYR 50 HB3 0.39 0.02 -0.21 -0.04 2.98 3.14 2b86A3 TYR 50 HD2 0.17 0.04 -0.21 -0.04 7.15 7.11 2b86A3 TYR 50 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 2b86A3 VAL 51 H 0.22 0.82 0.29 -0.55 8.24 9.02 2b86A3 VAL 51 HA 0.10 0.14 0.99 -0.75 4.13 4.60 2b86A3 VAL 51 HB 0.05 0.03 0.14 -0.04 2.12 2.30 2b86A3 VAL 51 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.80 2b86A3 VAL 51 HG23 0.13 0.01 -0.18 -0.04 0.95 0.87 2b86A3 PRO 52 HA -0.32 0.07 0.50 -0.51 4.44 4.18 2b86A3 PRO 52 HB2 -0.61 0.01 0.18 -0.04 2.28 1.82 2b86A3 PRO 52 HB3 -0.76 0.14 0.11 -0.04 2.02 1.48 2b86A3 PRO 52 HG2 -1.48 0.05 0.06 -0.04 2.03 0.62 2b86A3 PRO 52 HG3 -1.74 -0.00 0.01 -0.04 2.03 0.26 2b86A3 PRO 52 HD2 -0.27 0.10 0.12 -0.04 3.68 3.59 2b86A3 PRO 52 HD3 -0.20 0.21 0.14 -0.04 3.65 3.76 2b86A3 SER 53 H -0.41 0.42 -0.84 -0.55 8.46 7.08 2b86A3 SER 53 HA -0.97 0.01 0.39 -0.75 4.49 3.16 2b86A3 SER 53 HB2 -0.19 -0.05 -0.02 -0.04 3.95 3.65 2b86A3 SER 53 HB3 -0.56 -0.00 -0.03 -0.04 3.93 3.30 2b86A3 ASN 54 H -0.37 0.25 0.33 -0.55 8.53 8.20 2b86A3 ASN 54 HA -0.47 0.20 0.58 -0.75 4.76 4.31 2b86A3 ASN 54 HB2 -0.37 0.09 0.14 -0.04 2.88 2.69 2b86A3 ASN 54 HB3 -0.42 -0.04 0.07 -0.04 2.79 2.36 2b86A3 ASN 54 HD21 -0.27 -0.02 0.02 -0.04 7.03 6.73 2b86A3 ASN 54 HD22 -0.19 -0.01 0.03 -0.04 7.74 7.53 2b86A3 TYR 55 H 0.05 -0.03 -0.40 -0.55 8.29 7.35 2b86A3 TYR 55 HA 0.28 0.14 0.41 -0.75 4.56 4.63 2b86A3 TYR 55 HB2 0.13 -0.00 -0.09 -0.04 3.06 3.06 2b86A3 TYR 55 HB3 0.58 -0.05 0.04 -0.04 2.98 3.51 2b86A3 TYR 55 HD2 -0.27 -0.04 -0.03 -0.04 7.15 6.76 2b86A3 TYR 55 HE2 -0.26 0.00 -0.02 -0.04 6.85 6.53 2b86A3 VAL 56 H -0.00 0.24 -0.60 -0.55 8.24 7.32 2b86A3 VAL 56 HA 0.07 0.05 0.99 -0.75 4.13 4.49 2b86A3 VAL 56 HB 0.06 -0.08 -0.11 -0.04 2.12 1.95 2b86A3 VAL 56 HG13 0.03 0.06 -0.06 -0.04 0.97 0.96 2b86A3 VAL 56 HG23 0.07 0.01 -0.48 -0.04 0.95 0.51 2b86A3 GLU 57 H 0.03 0.33 0.19 -0.55 8.60 8.60 2b86A3 GLU 57 HA 0.11 0.18 0.92 -0.75 4.29 4.74 2b86A3 GLU 57 HB2 0.06 0.04 -0.11 -0.04 2.09 2.03 2b86A3 GLU 57 HB3 0.02 0.00 0.04 -0.04 1.99 2.00 2b86A3 GLU 57 HG2 0.05 0.23 -0.13 -0.04 2.34 2.46 2b86A3 GLU 57 HG3 0.08 -0.05 0.09 -0.04 2.34 2.42 2b86A3 ARG 58 H 0.14 0.14 0.13 -0.55 8.46 8.32 2b86A3 ARG 58 HA 0.09 0.02 0.51 -0.75 4.34 4.21 2b86A3 ARG 58 HB2 0.09 -0.02 0.13 -0.04 1.90 2.06 2b86A3 ARG 58 HB3 0.06 0.08 0.00 -0.04 1.80 1.90 2b86A3 ARG 58 HG2 0.09 0.01 -0.05 -0.04 1.67 1.67 2b86A3 ARG 58 HG3 0.22 -0.01 0.01 -0.04 1.67 1.85 2b86A3 ARG 58 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.09 2b86A3 ARG 58 HD3 0.06 -0.00 0.00 -0.04 3.22 3.24 2b86A3 LYS 59 H 0.05 0.27 0.23 -0.55 8.42 8.41 2b86A3 LYS 59 HA 0.02 0.24 0.75 -0.75 4.32 4.58 2b86A3 LYS 59 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 2b86A3 LYS 59 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 2b86A3 LYS 59 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.37 2b86A3 LYS 59 HG3 0.01 0.11 -0.32 -0.04 1.46 1.21 2b86A3 LYS 59 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2b86A3 LYS 59 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2b86A3 LYS 59 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2b86A3 LYS 59 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85