============================================================================= 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 11.593 8.008 2.224 -99.200 -91.000 TRP6 11 1.020 11.853 7.784 -0.130 -99.200 -91.000 TYR 13 0.840 0.765 8.320 2.189 -99.200 -91.000 TRP 30 1.040 1.849 -8.621 1.283 -99.200 -91.000 TRP6 30 1.020 1.293 -8.772 3.588 -99.200 -91.000 TRP 38 1.040 -6.030 8.674 -5.418 -99.200 -91.000 TRP6 38 1.020 -7.016 9.540 -3.435 -99.200 -91.000 TRP 39 1.040 -0.426 2.287 -6.847 -99.200 -91.000 TRP6 39 1.020 1.799 1.460 -6.741 -99.200 -91.000 TYR 50 0.840 -9.096 1.695 -3.762 -99.200 -91.000 TYR 55 0.840 6.460 10.063 0.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b86A16 MET 1 HA -0.03 -0.09 0.24 -0.75 4.52 3.89 2b86A16 MET 1 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 2b86A16 MET 1 HB3 -0.05 -0.07 0.06 -0.04 2.03 1.93 2b86A16 MET 1 HG2 -0.03 -0.01 0.05 -0.04 2.63 2.59 2b86A16 MET 1 HG3 -0.03 0.02 0.05 -0.04 2.56 2.56 2b86A16 MET 1 HE3 -0.06 0.01 0.02 -0.04 2.10 2.02 2b86A16 THR 2 H -0.02 0.13 0.10 -0.55 8.28 7.94 2b86A16 THR 2 HA -0.02 0.23 0.67 -0.75 4.39 4.51 2b86A16 THR 2 HB -0.02 0.02 0.13 -0.04 4.32 4.42 2b86A16 THR 2 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 2b86A16 GLU 3 H -0.03 -0.00 -0.28 -0.55 8.60 7.75 2b86A16 GLU 3 HA -0.03 0.07 0.40 -0.75 4.29 3.98 2b86A16 GLU 3 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.01 2b86A16 GLU 3 HB3 -0.03 0.05 0.02 -0.04 1.99 1.98 2b86A16 GLU 3 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 2b86A16 GLU 3 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 2b86A16 GLU 4 H -0.04 0.05 -0.33 -0.55 8.60 7.73 2b86A16 GLU 4 HA -0.02 0.12 0.53 -0.75 4.29 4.17 2b86A16 GLU 4 HB2 -0.06 0.07 0.03 -0.04 2.09 2.09 2b86A16 GLU 4 HB3 -0.05 0.01 -0.10 -0.04 1.99 1.81 2b86A16 GLU 4 HG2 -0.06 0.02 -0.05 -0.04 2.34 2.21 2b86A16 GLU 4 HG3 -0.06 -0.09 -0.05 -0.04 2.34 2.10 2b86A16 VAL 5 H 0.02 0.60 0.25 -0.55 8.24 8.56 2b86A16 VAL 5 HA 0.01 0.16 0.90 -0.75 4.13 4.44 2b86A16 VAL 5 HB -0.08 -0.08 0.08 -0.04 2.12 1.99 2b86A16 VAL 5 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.63 2b86A16 VAL 5 HG23 -0.11 -0.01 -0.30 -0.04 0.95 0.49 2b86A16 ILE 6 H 0.07 0.21 0.13 -0.55 8.25 8.11 2b86A16 ILE 6 HA 0.28 0.17 1.01 -0.75 4.18 4.89 2b86A16 ILE 6 HB 0.11 -0.03 0.15 -0.04 1.89 2.09 2b86A16 ILE 6 HG12 0.38 0.03 -0.22 -0.04 1.49 1.64 2b86A16 ILE 6 HG13 0.12 0.03 -0.09 -0.04 1.21 1.23 2b86A16 ILE 6 HG23 0.23 0.02 -0.09 -0.04 0.93 1.05 2b86A16 ILE 6 HD13 0.13 0.00 -0.04 -0.04 0.88 0.93 2b86A16 VAL 7 H -0.03 0.71 0.38 -0.55 8.24 8.76 2b86A16 VAL 7 HA 0.02 0.04 0.95 -0.75 4.13 4.39 2b86A16 VAL 7 HB 0.09 0.08 -0.32 -0.04 2.12 1.93 2b86A16 VAL 7 HG13 0.06 0.01 -0.33 -0.04 0.97 0.67 2b86A16 VAL 7 HG23 0.06 -0.03 -0.19 -0.04 0.95 0.75 2b86A16 ILE 8 H -0.00 0.38 0.19 -0.55 8.25 8.27 2b86A16 ILE 8 HA -0.10 0.03 1.07 -0.75 4.18 4.43 2b86A16 ILE 8 HB -0.05 0.08 0.10 -0.04 1.89 1.97 2b86A16 ILE 8 HG12 -0.07 0.00 -0.18 -0.04 1.49 1.20 2b86A16 ILE 8 HG13 -0.03 -0.12 -0.17 -0.04 1.21 0.85 2b86A16 ILE 8 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 2b86A16 ILE 8 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2b86A16 ALA 9 H -0.08 0.46 0.18 -0.55 8.40 8.42 2b86A16 ALA 9 HA -0.01 -0.08 0.59 -0.75 4.34 4.08 2b86A16 ALA 9 HB3 -0.01 0.09 -0.03 -0.04 1.41 1.42 2b86A16 LYS 10 H -0.05 0.15 0.31 -0.55 8.42 8.27 2b86A16 LYS 10 HA -0.32 0.18 0.99 -0.75 4.32 4.42 2b86A16 LYS 10 HB2 -0.73 0.13 0.20 -0.04 1.87 1.44 2b86A16 LYS 10 HB3 -1.09 -0.09 0.11 -0.04 1.79 0.68 2b86A16 LYS 10 HG2 -0.30 0.00 -0.02 -0.04 1.46 1.10 2b86A16 LYS 10 HG3 -0.21 0.05 -0.02 -0.04 1.46 1.24 2b86A16 LYS 10 HD2 -0.30 0.02 0.02 -0.04 1.69 1.39 2b86A16 LYS 10 HD3 -0.45 -0.06 0.02 -0.04 1.68 1.15 2b86A16 LYS 10 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.79 2b86A16 LYS 10 HE3 -0.10 0.06 -0.01 -0.04 2.99 2.91 2b86A16 TRP 11 H 0.12 0.09 0.17 -0.55 7.97 7.80 2b86A16 TRP 11 HA -0.03 0.09 0.90 -0.75 4.62 4.83 2b86A16 TRP 11 HB2 0.11 -0.04 0.05 -0.04 3.23 3.31 2b86A16 TRP 11 HB3 -0.19 0.02 -0.02 -0.04 3.23 3.00 2b86A16 TRP 11 HD1 -0.01 -0.05 0.07 -0.04 7.22 7.19 2b86A16 TRP 11 HE1 0.03 -0.03 -0.00 -0.04 10.20 10.16 2b86A16 TRP 11 HE3 0.26 0.03 0.11 -0.04 7.59 7.95 2b86A16 TRP 11 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.40 2b86A16 TRP 11 HZ3 -0.00 0.04 -0.01 -0.04 7.13 7.12 2b86A16 TRP 11 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 2b86A16 ASP 12 H 0.12 0.11 0.05 -0.55 8.40 8.13 2b86A16 ASP 12 HA 0.04 -0.01 -0.19 -0.75 4.63 3.71 2b86A16 ASP 12 HB2 0.01 -0.12 0.10 -0.04 2.71 2.67 2b86A16 ASP 12 HB3 -0.01 0.04 0.09 -0.04 2.70 2.77 2b86A16 TYR 13 H 0.10 0.26 -0.02 -0.55 8.29 8.08 2b86A16 TYR 13 HA -0.13 0.15 0.88 -0.75 4.56 4.70 2b86A16 TYR 13 HB2 -0.04 0.05 -0.15 -0.04 3.06 2.88 2b86A16 TYR 13 HB3 0.02 -0.02 0.01 -0.04 2.98 2.95 2b86A16 TYR 13 HD2 0.03 -0.01 -0.25 -0.04 7.15 6.87 2b86A16 TYR 13 HE2 0.00 -0.07 -0.14 -0.04 6.85 6.60 2b86A16 THR 14 H -0.68 0.19 0.11 -0.55 8.28 7.35 2b86A16 THR 14 HA -0.10 0.07 0.94 -0.75 4.39 4.55 2b86A16 THR 14 HB -0.27 0.02 0.05 -0.04 4.32 4.08 2b86A16 THR 14 HG23 -0.09 0.05 -0.06 -0.04 1.22 1.08 2b86A16 ALA 15 H -0.00 0.06 0.02 -0.55 8.40 7.93 2b86A16 ALA 15 HA 0.19 0.01 0.26 -0.75 4.34 4.05 2b86A16 ALA 15 HB3 0.09 0.03 -0.26 -0.04 1.41 1.23 2b86A16 GLN 16 H 0.13 0.10 0.18 -0.55 8.47 8.33 2b86A16 GLN 16 HA -0.01 0.21 0.65 -0.75 4.36 4.45 2b86A16 GLN 16 HB2 0.05 -0.03 0.14 -0.04 2.15 2.26 2b86A16 GLN 16 HB3 0.06 0.00 0.13 -0.04 2.02 2.17 2b86A16 GLN 16 HG2 -0.04 0.03 0.04 -0.04 2.40 2.39 2b86A16 GLN 16 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 2b86A16 GLN 16 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 2b86A16 GLN 16 HE22 -0.07 0.01 0.00 -0.04 7.69 7.58 2b86A16 GLN 17 H 0.12 0.08 -0.14 -0.55 8.47 7.97 2b86A16 GLN 17 HA 0.08 0.23 0.62 -0.75 4.36 4.53 2b86A16 GLN 17 HB2 0.20 -0.03 -0.03 -0.04 2.15 2.25 2b86A16 GLN 17 HB3 0.12 -0.10 0.14 -0.04 2.02 2.13 2b86A16 GLN 17 HG2 0.13 0.07 0.05 -0.04 2.40 2.61 2b86A16 GLN 17 HG3 0.20 0.01 -0.65 -0.04 2.39 1.91 2b86A16 GLN 17 HE21 0.13 0.05 -0.00 -0.04 6.97 7.11 2b86A16 GLN 17 HE22 0.10 0.00 -0.01 -0.04 7.69 7.74 2b86A16 ASP 18 H 0.07 0.19 0.13 -0.55 8.40 8.25 2b86A16 ASP 18 HA 0.06 0.15 0.44 -0.75 4.63 4.52 2b86A16 ASP 18 HB2 0.05 -0.03 0.11 -0.04 2.71 2.80 2b86A16 ASP 18 HB3 0.05 0.07 0.05 -0.04 2.70 2.82 2b86A16 GLN 19 H 0.10 -0.02 -0.16 -0.55 8.47 7.84 2b86A16 GLN 19 HA 0.10 0.18 0.52 -0.75 4.36 4.41 2b86A16 GLN 19 HB2 0.14 -0.06 0.04 -0.04 2.15 2.23 2b86A16 GLN 19 HB3 0.15 0.02 0.12 -0.04 2.02 2.27 2b86A16 GLN 19 HG2 0.08 0.07 0.04 -0.04 2.40 2.55 2b86A16 GLN 19 HG3 0.07 -0.08 0.01 -0.04 2.39 2.36 2b86A16 GLN 19 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 2b86A16 GLN 19 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 2b86A16 GLU 20 H 0.14 0.10 -0.65 -0.55 8.60 7.65 2b86A16 GLU 20 HA 0.19 -0.09 0.56 -0.75 4.29 4.20 2b86A16 GLU 20 HB2 0.17 -0.05 -0.08 -0.04 2.09 2.09 2b86A16 GLU 20 HB3 0.24 0.16 -0.26 -0.04 1.99 2.09 2b86A16 GLU 20 HG2 0.18 0.00 0.02 -0.04 2.34 2.50 2b86A16 GLU 20 HG3 0.23 -0.18 0.11 -0.04 2.34 2.46 2b86A16 LEU 21 H 0.14 0.14 -0.11 -0.55 8.37 8.00 2b86A16 LEU 21 HA 0.08 0.21 0.82 -0.75 4.35 4.70 2b86A16 LEU 21 HB2 0.07 -0.04 -0.21 -0.04 1.64 1.42 2b86A16 LEU 21 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 2b86A16 LEU 21 HG 0.06 0.21 -0.31 -0.04 1.64 1.56 2b86A16 LEU 21 HD13 0.06 -0.09 -0.14 -0.04 0.93 0.71 2b86A16 LEU 21 HD23 0.06 0.05 -0.22 -0.04 0.89 0.75 2b86A16 ASP 22 H 0.06 0.16 0.09 -0.55 8.40 8.16 2b86A16 ASP 22 HA 0.08 -0.02 0.61 -0.75 4.63 4.55 2b86A16 ASP 22 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 2b86A16 ASP 22 HB3 0.02 0.10 0.05 -0.04 2.70 2.82 2b86A16 ILE 23 H 0.09 0.57 0.37 -0.55 8.25 8.73 2b86A16 ILE 23 HA 0.01 0.12 0.81 -0.75 4.18 4.37 2b86A16 ILE 23 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 2b86A16 ILE 23 HG12 0.24 0.03 0.04 -0.04 1.49 1.76 2b86A16 ILE 23 HG13 0.12 -0.15 -0.16 -0.04 1.21 0.98 2b86A16 ILE 23 HG23 0.07 0.05 -0.29 -0.04 0.93 0.71 2b86A16 ILE 23 HD13 0.07 0.02 -0.06 -0.04 0.88 0.87 2b86A16 LYS 24 H -0.01 0.14 0.08 -0.55 8.42 8.07 2b86A16 LYS 24 HA 0.00 0.24 0.91 -0.75 4.32 4.71 2b86A16 LYS 24 HB2 -0.03 -0.08 0.06 -0.04 1.87 1.78 2b86A16 LYS 24 HB3 -0.02 -0.11 0.17 -0.04 1.79 1.79 2b86A16 LYS 24 HG2 -0.01 0.08 -0.09 -0.04 1.46 1.40 2b86A16 LYS 24 HG3 -0.01 -0.01 -0.22 -0.04 1.46 1.17 2b86A16 LYS 24 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 2b86A16 LYS 24 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 2b86A16 LYS 24 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2b86A16 LYS 24 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2b86A16 LYS 25 H -0.01 0.14 0.08 -0.55 8.42 8.08 2b86A16 LYS 25 HA 0.02 -0.04 -0.18 -0.75 4.32 3.36 2b86A16 LYS 25 HB2 0.01 -0.07 0.11 -0.04 1.87 1.89 2b86A16 LYS 25 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 2b86A16 LYS 25 HG2 -0.09 0.08 -0.23 -0.04 1.46 1.18 2b86A16 LYS 25 HG3 -0.05 0.15 0.04 -0.04 1.46 1.57 2b86A16 LYS 25 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 2b86A16 LYS 25 HD3 -0.01 0.07 0.04 -0.04 1.68 1.74 2b86A16 LYS 25 HE2 0.21 0.05 0.11 -0.04 2.99 3.33 2b86A16 LYS 25 HE3 0.07 -0.14 0.09 -0.04 2.99 2.97 2b86A16 ASN 26 H -0.05 -0.07 -0.07 -0.55 8.53 7.80 2b86A16 ASN 26 HA -0.10 0.59 0.86 -0.75 4.76 5.36 2b86A16 ASN 26 HB2 -0.05 -0.09 -0.01 -0.04 2.88 2.69 2b86A16 ASN 26 HB3 -0.07 0.03 0.09 -0.04 2.79 2.81 2b86A16 ASN 26 HD21 -0.12 0.18 0.02 -0.04 7.03 7.07 2b86A16 ASN 26 HD22 -0.11 -0.01 -0.06 -0.04 7.74 7.52 2b86A16 GLU 27 H -0.05 -0.18 -0.29 -0.55 8.60 7.53 2b86A16 GLU 27 HA -0.09 0.05 0.39 -0.75 4.29 3.88 2b86A16 GLU 27 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 2b86A16 GLU 27 HB3 -0.06 -0.19 0.04 -0.04 1.99 1.73 2b86A16 GLU 27 HG2 -0.18 0.14 -0.38 -0.04 2.34 1.89 2b86A16 GLU 27 HG3 -0.12 0.01 0.06 -0.04 2.34 2.24 2b86A16 ARG 28 H -0.19 0.09 0.22 -0.55 8.46 8.02 2b86A16 ARG 28 HA -0.20 0.08 1.03 -0.75 4.34 4.50 2b86A16 ARG 28 HB2 -0.31 -0.09 0.20 -0.04 1.90 1.66 2b86A16 ARG 28 HB3 -0.27 0.13 0.07 -0.04 1.80 1.68 2b86A16 ARG 28 HG2 -0.11 0.06 0.01 -0.04 1.67 1.60 2b86A16 ARG 28 HG3 -0.11 -0.03 0.08 -0.04 1.67 1.57 2b86A16 ARG 28 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.12 2b86A16 ARG 28 HD3 -0.04 0.02 0.00 -0.04 3.22 3.16 2b86A16 LEU 29 H -0.24 0.32 0.24 -0.55 8.37 8.14 2b86A16 LEU 29 HA -0.55 0.16 0.96 -0.75 4.35 4.17 2b86A16 LEU 29 HB2 -0.07 -0.01 -0.04 -0.04 1.64 1.48 2b86A16 LEU 29 HB3 -0.05 0.00 -0.13 -0.04 1.64 1.42 2b86A16 LEU 29 HG -0.02 0.01 -0.15 -0.04 1.64 1.43 2b86A16 LEU 29 HD13 -0.06 0.02 -0.16 -0.04 0.93 0.70 2b86A16 LEU 29 HD23 -0.15 0.04 -0.51 -0.04 0.89 0.22 2b86A16 TRP 30 H -0.08 0.41 0.26 -0.55 7.97 8.02 2b86A16 TRP 30 HA -0.01 0.24 1.19 -0.75 4.62 5.28 2b86A16 TRP 30 HB2 -0.01 -0.02 0.25 -0.04 3.23 3.40 2b86A16 TRP 30 HB3 -0.02 0.05 0.06 -0.04 3.23 3.28 2b86A16 TRP 30 HD1 -0.01 0.01 -0.07 -0.04 7.22 7.10 2b86A16 TRP 30 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.07 2b86A16 TRP 30 HE3 -0.00 0.15 -0.10 -0.04 7.59 7.60 2b86A16 TRP 30 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.39 2b86A16 TRP 30 HZ3 0.00 -0.15 -0.24 -0.04 7.13 6.70 2b86A16 TRP 30 HH2 0.00 -0.04 0.04 -0.04 7.19 7.15 2b86A16 LEU 31 H 0.07 0.26 0.16 -0.55 8.37 8.31 2b86A16 LEU 31 HA 0.00 0.12 0.63 -0.75 4.35 4.35 2b86A16 LEU 31 HB2 -0.11 0.00 -0.01 -0.04 1.64 1.48 2b86A16 LEU 31 HB3 -0.29 -0.04 -0.15 -0.04 1.64 1.12 2b86A16 LEU 31 HG -0.62 0.02 -0.14 -0.04 1.64 0.86 2b86A16 LEU 31 HD13 -0.28 -0.06 -0.14 -0.04 0.93 0.41 2b86A16 LEU 31 HD23 0.24 -0.01 -0.24 -0.04 0.89 0.85 2b86A16 LEU 32 H -0.09 0.74 0.43 -0.55 8.37 8.91 2b86A16 LEU 32 HA -0.05 0.23 0.93 -0.75 4.35 4.70 2b86A16 LEU 32 HB2 -0.10 -0.04 0.03 -0.04 1.64 1.49 2b86A16 LEU 32 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.55 2b86A16 LEU 32 HG -0.00 0.06 -0.20 -0.04 1.64 1.46 2b86A16 LEU 32 HD13 -0.02 0.01 -0.33 -0.04 0.93 0.55 2b86A16 LEU 32 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 2b86A16 ASP 33 H -0.18 0.13 0.18 -0.55 8.40 7.99 2b86A16 ASP 33 HA -0.15 0.12 0.61 -0.75 4.63 4.46 2b86A16 ASP 33 HB2 -0.02 0.19 -0.15 -0.04 2.71 2.69 2b86A16 ASP 33 HB3 0.03 -0.06 0.12 -0.04 2.70 2.75 2b86A16 ASP 34 H -0.30 0.22 0.10 -0.55 8.40 7.86 2b86A16 ASP 34 HA -1.52 0.24 0.79 -0.75 4.63 3.39 2b86A16 ASP 34 HB2 -0.42 0.00 0.01 -0.04 2.71 2.27 2b86A16 ASP 34 HB3 -0.43 0.07 0.09 -0.04 2.70 2.40 2b86A16 SER 35 H -0.05 -0.02 -0.08 -0.55 8.46 7.77 2b86A16 SER 35 HA 0.09 0.12 0.43 -0.75 4.49 4.38 2b86A16 SER 35 HB2 0.05 -0.04 0.06 -0.04 3.95 3.97 2b86A16 SER 35 HB3 0.06 0.03 0.00 -0.04 3.93 3.97 2b86A16 LYS 36 H 0.18 0.00 -0.26 -0.55 8.42 7.79 2b86A16 LYS 36 HA 0.17 0.09 0.57 -0.75 4.32 4.40 2b86A16 LYS 36 HB2 0.17 -0.05 0.04 -0.04 1.87 1.99 2b86A16 LYS 36 HB3 0.34 0.39 0.00 -0.04 1.79 2.48 2b86A16 LYS 36 HG2 0.20 -0.24 0.09 -0.04 1.46 1.47 2b86A16 LYS 36 HG3 0.07 0.04 0.05 -0.04 1.46 1.58 2b86A16 LYS 36 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2b86A16 LYS 36 HD3 0.13 0.06 -0.02 -0.04 1.68 1.82 2b86A16 LYS 36 HE2 -0.18 0.02 0.00 -0.04 2.99 2.79 2b86A16 LYS 36 HE3 -0.36 0.02 -0.02 -0.04 2.99 2.59 2b86A16 THR 37 H 0.24 0.09 0.12 -0.55 8.28 8.18 2b86A16 THR 37 HA 0.17 0.13 0.31 -0.75 4.39 4.25 2b86A16 THR 37 HB 0.46 -0.06 0.09 -0.04 4.32 4.76 2b86A16 THR 37 HG23 0.14 0.00 -0.01 -0.04 1.22 1.31 2b86A16 TRP 38 H 0.57 -0.03 -0.37 -0.55 7.97 7.60 2b86A16 TRP 38 HA 0.10 0.13 0.65 -0.75 4.62 4.75 2b86A16 TRP 38 HB2 0.15 -0.03 -0.06 -0.04 3.23 3.25 2b86A16 TRP 38 HB3 0.21 -0.02 -0.25 -0.04 3.23 3.13 2b86A16 TRP 38 HD1 0.04 -0.19 -0.26 -0.04 7.22 6.77 2b86A16 TRP 38 HE1 0.01 0.02 -0.06 -0.04 10.20 10.14 2b86A16 TRP 38 HE3 0.12 0.06 -0.12 -0.04 7.59 7.61 2b86A16 TRP 38 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 2b86A16 TRP 38 HZ3 0.07 -0.03 -0.03 -0.04 7.13 7.11 2b86A16 TRP 38 HH2 0.04 0.01 -0.02 -0.04 7.19 7.18 2b86A16 TRP 39 H 0.34 0.23 -0.19 -0.55 7.97 7.80 2b86A16 TRP 39 HA 0.15 0.32 0.91 -0.75 4.62 5.25 2b86A16 TRP 39 HB2 0.01 0.13 0.14 -0.04 3.23 3.47 2b86A16 TRP 39 HB3 0.03 -0.05 -0.10 -0.04 3.23 3.07 2b86A16 TRP 39 HD1 0.12 0.11 -0.69 -0.04 7.22 6.73 2b86A16 TRP 39 HE1 0.05 0.30 -0.05 -0.04 10.20 10.46 2b86A16 TRP 39 HE3 -0.01 -0.04 -0.11 -0.04 7.59 7.39 2b86A16 TRP 39 HZ2 0.02 0.03 0.01 -0.04 7.44 7.46 2b86A16 TRP 39 HZ3 -0.01 -0.05 -0.12 -0.04 7.13 6.91 2b86A16 TRP 39 HH2 0.00 -0.07 0.02 -0.04 7.19 7.10 2b86A16 ARG 40 H 0.08 0.33 0.26 -0.55 8.46 8.57 2b86A16 ARG 40 HA -0.24 0.26 0.65 -0.75 4.34 4.26 2b86A16 ARG 40 HB2 -0.89 0.01 0.02 -0.04 1.90 1.00 2b86A16 ARG 40 HB3 -0.24 -0.12 0.14 -0.04 1.80 1.54 2b86A16 ARG 40 HG2 -0.27 0.04 -0.24 -0.04 1.67 1.16 2b86A16 ARG 40 HG3 -0.89 -0.04 -0.23 -0.04 1.67 0.47 2b86A16 ARG 40 HD2 -0.50 -0.01 -0.08 -0.04 3.22 2.58 2b86A16 ARG 40 HD3 -0.19 -0.01 -0.10 -0.04 3.22 2.88 2b86A16 VAL 41 H -0.02 0.80 0.46 -0.55 8.24 8.93 2b86A16 VAL 41 HA 0.04 0.24 0.96 -0.75 4.13 4.61 2b86A16 VAL 41 HB 0.11 -0.01 -0.33 -0.04 2.12 1.85 2b86A16 VAL 41 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 2b86A16 VAL 41 HG23 0.06 0.00 -0.46 -0.04 0.95 0.52 2b86A16 ARG 42 H 0.15 0.63 0.30 -0.55 8.46 8.99 2b86A16 ARG 42 HA 0.10 0.25 1.13 -0.75 4.34 5.06 2b86A16 ARG 42 HB2 0.07 -0.03 -0.11 -0.04 1.90 1.79 2b86A16 ARG 42 HB3 0.19 0.04 0.06 -0.04 1.80 2.04 2b86A16 ARG 42 HG2 0.20 0.06 -0.22 -0.04 1.67 1.68 2b86A16 ARG 42 HG3 0.10 -0.03 -0.25 -0.04 1.67 1.45 2b86A16 ARG 42 HD2 0.04 0.00 -0.12 -0.04 3.22 3.10 2b86A16 ARG 42 HD3 0.03 -0.01 -0.12 -0.04 3.22 3.08 2b86A16 ASN 43 H 0.14 0.63 0.31 -0.55 8.53 9.07 2b86A16 ASN 43 HA 0.12 0.23 1.03 -0.75 4.76 5.39 2b86A16 ASN 43 HB2 0.03 0.12 0.02 -0.04 2.88 3.01 2b86A16 ASN 43 HB3 0.08 -0.07 0.13 -0.04 2.79 2.89 2b86A16 ASN 43 HD21 0.02 0.06 0.03 -0.04 7.03 7.10 2b86A16 ASN 43 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2b86A16 ALA 44 H 0.20 0.23 0.21 -0.55 8.40 8.49 2b86A16 ALA 44 HA 0.35 0.12 0.41 -0.75 4.34 4.47 2b86A16 ALA 44 HB3 0.23 0.03 0.13 -0.04 1.41 1.76 2b86A16 ALA 45 H 0.11 -0.01 -0.51 -0.55 8.40 7.44 2b86A16 ALA 45 HA 0.06 0.15 0.48 -0.75 4.34 4.28 2b86A16 ALA 45 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 2b86A16 ASN 46 H 0.11 0.40 -0.50 -0.55 8.53 7.99 2b86A16 ASN 46 HA 0.06 0.03 0.26 -0.75 4.76 4.35 2b86A16 ASN 46 HB2 0.04 -0.01 -0.26 -0.04 2.88 2.61 2b86A16 ASN 46 HB3 0.04 0.14 0.28 -0.04 2.79 3.20 2b86A16 ASN 46 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 2b86A16 ASN 46 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 2b86A16 ARG 47 H 0.08 0.01 -0.21 -0.55 8.46 7.79 2b86A16 ARG 47 HA 0.05 0.24 0.95 -0.75 4.34 4.83 2b86A16 ARG 47 HB2 0.06 -0.13 0.04 -0.04 1.90 1.83 2b86A16 ARG 47 HB3 0.05 0.07 -0.02 -0.04 1.80 1.87 2b86A16 ARG 47 HG2 0.04 0.07 -0.05 -0.04 1.67 1.69 2b86A16 ARG 47 HG3 0.04 0.13 -0.32 -0.04 1.67 1.48 2b86A16 ARG 47 HD2 0.04 -0.08 -0.02 -0.04 3.22 3.11 2b86A16 ARG 47 HD3 0.04 0.02 -0.01 -0.04 3.22 3.24 2b86A16 THR 48 H 0.05 0.29 0.17 -0.55 8.28 8.25 2b86A16 THR 48 HA 0.06 0.26 1.10 -0.75 4.39 5.06 2b86A16 THR 48 HB 0.06 -0.11 -0.18 -0.04 4.32 4.05 2b86A16 THR 48 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 2b86A16 GLY 49 H 0.03 0.60 0.37 -0.55 8.43 8.88 2b86A16 GLY 49 HA2 0.04 0.13 0.60 -0.51 4.01 4.27 2b86A16 GLY 49 HA3 0.11 0.14 0.44 -0.51 4.01 4.20 2b86A16 TYR 50 H 0.37 0.25 0.06 -0.55 8.29 8.42 2b86A16 TYR 50 HA 0.23 0.28 0.52 -0.75 4.56 4.83 2b86A16 TYR 50 HB2 0.28 -0.03 0.07 -0.04 3.06 3.35 2b86A16 TYR 50 HB3 0.43 -0.02 -0.23 -0.04 2.98 3.12 2b86A16 TYR 50 HD2 0.17 0.05 -0.18 -0.04 7.15 7.16 2b86A16 TYR 50 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 2b86A16 VAL 51 H 0.26 1.06 0.36 -0.55 8.24 9.36 2b86A16 VAL 51 HA 0.14 0.16 0.99 -0.75 4.13 4.66 2b86A16 VAL 51 HB 0.02 -0.05 -0.02 -0.04 2.12 2.03 2b86A16 VAL 51 HG13 0.22 -0.02 -0.09 -0.04 0.97 1.03 2b86A16 VAL 51 HG23 0.09 0.07 0.13 -0.04 0.95 1.20 2b86A16 PRO 52 HA -0.36 0.18 0.50 -0.51 4.44 4.26 2b86A16 PRO 52 HB2 -0.53 0.00 0.17 -0.04 2.28 1.88 2b86A16 PRO 52 HB3 -0.77 0.14 0.11 -0.04 2.02 1.45 2b86A16 PRO 52 HG2 -1.23 0.05 0.05 -0.04 2.03 0.86 2b86A16 PRO 52 HG3 -2.47 0.01 0.01 -0.04 2.03 -0.46 2b86A16 PRO 52 HD2 -0.25 0.10 0.12 -0.04 3.68 3.62 2b86A16 PRO 52 HD3 -0.33 0.18 0.17 -0.04 3.65 3.63 2b86A16 SER 53 H -0.45 0.29 -1.05 -0.55 8.46 6.71 2b86A16 SER 53 HA -1.01 0.02 0.40 -0.75 4.49 3.15 2b86A16 SER 53 HB2 -1.11 -0.01 -0.03 -0.04 3.95 2.76 2b86A16 SER 53 HB3 -0.31 0.07 0.14 -0.04 3.93 3.79 2b86A16 ASN 54 H -0.40 0.38 0.41 -0.55 8.53 8.37 2b86A16 ASN 54 HA -0.50 0.17 0.44 -0.75 4.76 4.11 2b86A16 ASN 54 HB2 -0.33 0.01 0.13 -0.04 2.88 2.64 2b86A16 ASN 54 HB3 -0.39 0.07 0.14 -0.04 2.79 2.58 2b86A16 ASN 54 HD21 -0.28 0.01 0.03 -0.04 7.03 6.75 2b86A16 ASN 54 HD22 -0.38 -0.03 0.01 -0.04 7.74 7.30 2b86A16 TYR 55 H -0.05 -0.04 -0.50 -0.55 8.29 7.14 2b86A16 TYR 55 HA 0.28 0.08 0.34 -0.75 4.56 4.50 2b86A16 TYR 55 HB2 0.09 0.00 -0.06 -0.04 3.06 3.06 2b86A16 TYR 55 HB3 0.44 -0.05 0.07 -0.04 2.98 3.41 2b86A16 TYR 55 HD2 -0.07 -0.04 -0.01 -0.04 7.15 6.99 2b86A16 TYR 55 HE2 -0.23 -0.00 -0.02 -0.04 6.85 6.56 2b86A16 VAL 56 H -0.02 0.32 -0.57 -0.55 8.24 7.41 2b86A16 VAL 56 HA 0.05 0.10 1.03 -0.75 4.13 4.56 2b86A16 VAL 56 HB 0.06 -0.07 -0.07 -0.04 2.12 2.00 2b86A16 VAL 56 HG13 0.05 0.03 -0.04 -0.04 0.97 0.97 2b86A16 VAL 56 HG23 0.06 0.03 -0.40 -0.04 0.95 0.60 2b86A16 GLU 57 H 0.03 0.40 0.19 -0.55 8.60 8.68 2b86A16 GLU 57 HA 0.18 0.13 0.81 -0.75 4.29 4.66 2b86A16 GLU 57 HB2 0.04 0.08 -0.15 -0.04 2.09 2.02 2b86A16 GLU 57 HB3 0.03 0.01 -0.00 -0.04 1.99 1.99 2b86A16 GLU 57 HG2 0.07 0.23 -0.06 -0.04 2.34 2.53 2b86A16 GLU 57 HG3 0.11 -0.06 0.11 -0.04 2.34 2.46 2b86A16 ARG 58 H 0.19 0.13 0.13 -0.55 8.46 8.36 2b86A16 ARG 58 HA 0.06 -0.01 0.60 -0.75 4.34 4.24 2b86A16 ARG 58 HB2 0.07 -0.01 0.07 -0.04 1.90 1.99 2b86A16 ARG 58 HB3 0.07 -0.00 0.10 -0.04 1.80 1.93 2b86A16 ARG 58 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.54 2b86A16 ARG 58 HG3 0.03 0.28 0.15 -0.04 1.67 2.09 2b86A16 ARG 58 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2b86A16 ARG 58 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 2b86A16 LYS 59 H 0.02 0.17 0.21 -0.55 8.42 8.27 2b86A16 LYS 59 HA 0.01 0.03 0.23 -0.75 4.32 3.84 2b86A16 LYS 59 HB2 0.02 0.21 -0.18 -0.04 1.87 1.87 2b86A16 LYS 59 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 2b86A16 LYS 59 HG2 0.01 0.00 0.03 -0.04 1.46 1.47 2b86A16 LYS 59 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.33 2b86A16 LYS 59 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 2b86A16 LYS 59 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2b86A16 LYS 59 HE2 0.01 -0.00 0.00 -0.04 2.99 2.97 2b86A16 LYS 59 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95