============================================================================= 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 11.452 7.646 1.835 -99.200 -91.000 TRP6 11 1.020 11.591 7.176 -0.496 -99.200 -91.000 TYR 13 0.840 0.645 8.463 1.920 -99.200 -91.000 TRP 30 1.040 1.716 -8.616 1.187 -99.200 -91.000 TRP6 30 1.020 0.969 -9.211 3.359 -99.200 -91.000 TRP 38 1.040 -6.621 8.635 -5.193 -99.200 -91.000 TRP6 38 1.020 -6.709 9.452 -2.966 -99.200 -91.000 TRP 39 1.040 -0.604 2.855 -6.649 -99.200 -91.000 TRP6 39 1.020 1.640 2.092 -6.495 -99.200 -91.000 TYR 50 0.840 -9.295 1.467 -2.934 -99.200 -91.000 TYR 55 0.840 6.650 9.847 0.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b86A29 MET 1 HA -0.02 -0.01 0.11 -0.75 4.52 3.85 2b86A29 MET 1 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 2b86A29 MET 1 HB3 -0.01 -0.01 0.13 -0.04 2.03 2.09 2b86A29 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.61 2b86A29 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 2b86A29 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2b86A29 THR 2 H -0.02 0.17 0.08 -0.55 8.28 7.96 2b86A29 THR 2 HA -0.02 0.05 0.61 -0.75 4.39 4.28 2b86A29 THR 2 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 2b86A29 THR 2 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.14 2b86A29 GLU 3 H -0.02 0.11 0.20 -0.55 8.60 8.34 2b86A29 GLU 3 HA -0.03 0.11 0.71 -0.75 4.29 4.32 2b86A29 GLU 3 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 2b86A29 GLU 3 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.95 2b86A29 GLU 3 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 2b86A29 GLU 3 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.33 2b86A29 GLU 4 H -0.05 0.13 0.16 -0.55 8.60 8.30 2b86A29 GLU 4 HA -0.03 0.21 0.84 -0.75 4.29 4.55 2b86A29 GLU 4 HB2 -0.10 -0.04 0.09 -0.04 2.09 2.00 2b86A29 GLU 4 HB3 -0.12 0.01 -0.07 -0.04 1.99 1.78 2b86A29 GLU 4 HG2 -0.09 0.03 -0.09 -0.04 2.34 2.15 2b86A29 GLU 4 HG3 -0.08 0.05 -0.13 -0.04 2.34 2.13 2b86A29 VAL 5 H 0.03 0.56 0.24 -0.55 8.24 8.52 2b86A29 VAL 5 HA 0.02 0.14 0.92 -0.75 4.13 4.46 2b86A29 VAL 5 HB -0.01 0.03 0.08 -0.04 2.12 2.17 2b86A29 VAL 5 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 2b86A29 VAL 5 HG23 -0.07 -0.03 -0.31 -0.04 0.95 0.51 2b86A29 ILE 6 H 0.09 0.22 0.14 -0.55 8.25 8.15 2b86A29 ILE 6 HA 0.41 0.18 1.02 -0.75 4.18 5.04 2b86A29 ILE 6 HB 0.14 -0.00 0.15 -0.04 1.89 2.14 2b86A29 ILE 6 HG12 0.36 0.03 -0.18 -0.04 1.49 1.67 2b86A29 ILE 6 HG13 0.11 -0.01 -0.21 -0.04 1.21 1.05 2b86A29 ILE 6 HG23 0.29 0.02 -0.11 -0.04 0.93 1.09 2b86A29 ILE 6 HD13 0.09 0.00 -0.05 -0.04 0.88 0.88 2b86A29 VAL 7 H 0.07 0.75 0.37 -0.55 8.24 8.88 2b86A29 VAL 7 HA 0.05 0.06 0.94 -0.75 4.13 4.42 2b86A29 VAL 7 HB 0.10 0.11 -0.52 -0.04 2.12 1.77 2b86A29 VAL 7 HG13 0.08 0.01 -0.33 -0.04 0.97 0.69 2b86A29 VAL 7 HG23 0.12 0.01 -0.21 -0.04 0.95 0.82 2b86A29 ILE 8 H 0.01 0.42 0.19 -0.55 8.25 8.33 2b86A29 ILE 8 HA -0.06 0.07 1.04 -0.75 4.18 4.47 2b86A29 ILE 8 HB -0.05 0.02 0.07 -0.04 1.89 1.89 2b86A29 ILE 8 HG12 -0.04 0.03 -0.22 -0.04 1.49 1.22 2b86A29 ILE 8 HG13 -0.01 -0.09 -0.16 -0.04 1.21 0.91 2b86A29 ILE 8 HG23 -0.07 0.02 -0.29 -0.04 0.93 0.55 2b86A29 ILE 8 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2b86A29 ALA 9 H -0.06 0.61 0.25 -0.55 8.40 8.66 2b86A29 ALA 9 HA 0.00 -0.04 0.60 -0.75 4.34 4.14 2b86A29 ALA 9 HB3 0.01 0.07 0.09 -0.04 1.41 1.54 2b86A29 LYS 10 H -0.13 0.29 0.31 -0.55 8.42 8.34 2b86A29 LYS 10 HA -0.35 0.29 0.79 -0.75 4.32 4.30 2b86A29 LYS 10 HB2 -1.23 0.09 0.17 -0.04 1.87 0.86 2b86A29 LYS 10 HB3 -1.10 -0.06 0.18 -0.04 1.79 0.76 2b86A29 LYS 10 HG2 -0.32 -0.02 0.00 -0.04 1.46 1.08 2b86A29 LYS 10 HG3 -0.27 0.08 0.08 -0.04 1.46 1.30 2b86A29 LYS 10 HD2 -0.43 0.03 0.05 -0.04 1.69 1.29 2b86A29 LYS 10 HD3 -0.45 -0.04 0.04 -0.04 1.68 1.18 2b86A29 LYS 10 HE2 -0.15 -0.04 0.00 -0.04 2.99 2.77 2b86A29 LYS 10 HE3 -0.12 0.05 0.01 -0.04 2.99 2.89 2b86A29 TRP 11 H 0.08 0.13 -0.10 -0.55 7.97 7.53 2b86A29 TRP 11 HA -0.03 0.12 0.81 -0.75 4.62 4.77 2b86A29 TRP 11 HB2 0.08 -0.06 -0.04 -0.04 3.23 3.17 2b86A29 TRP 11 HB3 -0.20 0.02 0.00 -0.04 3.23 3.01 2b86A29 TRP 11 HD1 0.00 -0.05 0.09 -0.04 7.22 7.22 2b86A29 TRP 11 HE1 0.04 -0.03 0.01 -0.04 10.20 10.19 2b86A29 TRP 11 HE3 0.26 -0.03 0.15 -0.04 7.59 7.93 2b86A29 TRP 11 HZ2 0.04 -0.02 -0.00 -0.04 7.44 7.41 2b86A29 TRP 11 HZ3 -0.01 0.05 0.01 -0.04 7.13 7.14 2b86A29 TRP 11 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2b86A29 ASP 12 H 0.11 0.16 0.09 -0.55 8.40 8.21 2b86A29 ASP 12 HA 0.04 0.00 0.30 -0.75 4.63 4.22 2b86A29 ASP 12 HB2 -0.01 0.12 0.05 -0.04 2.71 2.83 2b86A29 ASP 12 HB3 0.01 -0.20 0.16 -0.04 2.70 2.63 2b86A29 TYR 13 H 0.10 0.36 0.06 -0.55 8.29 8.26 2b86A29 TYR 13 HA -0.13 0.17 0.89 -0.75 4.56 4.73 2b86A29 TYR 13 HB2 -0.06 0.02 -0.20 -0.04 3.06 2.78 2b86A29 TYR 13 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.93 2b86A29 TYR 13 HD2 0.00 -0.01 -0.24 -0.04 7.15 6.86 2b86A29 TYR 13 HE2 0.01 -0.07 -0.11 -0.04 6.85 6.64 2b86A29 THR 14 H -0.67 0.20 0.11 -0.55 8.28 7.37 2b86A29 THR 14 HA -0.10 0.08 0.91 -0.75 4.39 4.52 2b86A29 THR 14 HB -0.26 0.02 0.03 -0.04 4.32 4.08 2b86A29 THR 14 HG23 -0.08 -0.00 -0.03 -0.04 1.22 1.07 2b86A29 ALA 15 H -0.00 0.09 0.03 -0.55 8.40 7.97 2b86A29 ALA 15 HA 0.21 0.00 0.29 -0.75 4.34 4.09 2b86A29 ALA 15 HB3 0.11 0.02 -0.18 -0.04 1.41 1.32 2b86A29 GLN 16 H 0.25 0.12 0.20 -0.55 8.47 8.49 2b86A29 GLN 16 HA 0.06 0.19 0.60 -0.75 4.36 4.45 2b86A29 GLN 16 HB2 0.39 -0.02 0.13 -0.04 2.15 2.61 2b86A29 GLN 16 HB3 0.24 0.01 0.15 -0.04 2.02 2.38 2b86A29 GLN 16 HG2 0.05 0.03 0.03 -0.04 2.40 2.46 2b86A29 GLN 16 HG3 0.11 0.04 0.03 -0.04 2.39 2.53 2b86A29 GLN 16 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 2b86A29 GLN 16 HE22 -0.04 0.01 0.01 -0.04 7.69 7.62 2b86A29 GLN 17 H 0.17 0.06 -0.22 -0.55 8.47 7.94 2b86A29 GLN 17 HA 0.08 0.24 0.71 -0.75 4.36 4.64 2b86A29 GLN 17 HB2 0.14 -0.06 0.02 -0.04 2.15 2.21 2b86A29 GLN 17 HB3 0.06 -0.06 0.14 -0.04 2.02 2.12 2b86A29 GLN 17 HG2 0.22 -0.07 -0.59 -0.04 2.40 1.92 2b86A29 GLN 17 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.31 2b86A29 GLN 17 HE21 0.17 -0.03 -0.03 -0.04 6.97 7.03 2b86A29 GLN 17 HE22 0.06 -0.03 0.05 -0.04 7.69 7.74 2b86A29 ASP 18 H 0.05 0.20 0.14 -0.55 8.40 8.24 2b86A29 ASP 18 HA 0.05 0.16 0.47 -0.75 4.63 4.55 2b86A29 ASP 18 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 2b86A29 ASP 18 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 2b86A29 GLN 19 H 0.07 -0.05 -0.23 -0.55 8.47 7.72 2b86A29 GLN 19 HA 0.07 0.23 0.67 -0.75 4.36 4.58 2b86A29 GLN 19 HB2 0.09 -0.07 0.05 -0.04 2.15 2.18 2b86A29 GLN 19 HB3 0.12 0.04 0.12 -0.04 2.02 2.26 2b86A29 GLN 19 HG2 0.05 0.09 0.02 -0.04 2.40 2.52 2b86A29 GLN 19 HG3 0.04 -0.09 -0.03 -0.04 2.39 2.27 2b86A29 GLN 19 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 2b86A29 GLN 19 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2b86A29 GLU 20 H 0.13 0.08 -0.43 -0.55 8.60 7.84 2b86A29 GLU 20 HA 0.17 -0.19 0.58 -0.75 4.29 4.10 2b86A29 GLU 20 HB2 0.20 -0.03 -0.12 -0.04 2.09 2.11 2b86A29 GLU 20 HB3 0.28 0.10 -0.40 -0.04 1.99 1.93 2b86A29 GLU 20 HG2 0.25 -0.05 0.01 -0.04 2.34 2.50 2b86A29 GLU 20 HG3 0.19 0.10 0.09 -0.04 2.34 2.67 2b86A29 LEU 21 H 0.14 0.12 -0.13 -0.55 8.37 7.95 2b86A29 LEU 21 HA 0.07 0.21 0.81 -0.75 4.35 4.68 2b86A29 LEU 21 HB2 0.06 0.03 -0.27 -0.04 1.64 1.41 2b86A29 LEU 21 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.63 2b86A29 LEU 21 HG 0.04 0.21 -0.27 -0.04 1.64 1.58 2b86A29 LEU 21 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 2b86A29 LEU 21 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.61 2b86A29 ASP 22 H 0.05 0.16 0.08 -0.55 8.40 8.15 2b86A29 ASP 22 HA 0.09 0.02 0.53 -0.75 4.63 4.52 2b86A29 ASP 22 HB2 0.02 -0.00 0.09 -0.04 2.71 2.79 2b86A29 ASP 22 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 2b86A29 ILE 23 H 0.10 0.66 0.38 -0.55 8.25 8.83 2b86A29 ILE 23 HA 0.02 0.15 0.85 -0.75 4.18 4.43 2b86A29 ILE 23 HB 0.03 0.02 0.08 -0.04 1.89 1.99 2b86A29 ILE 23 HG12 0.24 0.05 0.06 -0.04 1.49 1.79 2b86A29 ILE 23 HG13 0.14 -0.20 -0.11 -0.04 1.21 1.00 2b86A29 ILE 23 HG23 0.07 0.05 -0.25 -0.04 0.93 0.75 2b86A29 ILE 23 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 2b86A29 LYS 24 H -0.01 0.18 0.17 -0.55 8.42 8.20 2b86A29 LYS 24 HA 0.01 0.18 0.93 -0.75 4.32 4.69 2b86A29 LYS 24 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.81 2b86A29 LYS 24 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.76 2b86A29 LYS 24 HG2 -0.01 0.07 -0.10 -0.04 1.46 1.38 2b86A29 LYS 24 HG3 -0.01 -0.02 -0.26 -0.04 1.46 1.13 2b86A29 LYS 24 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2b86A29 LYS 24 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2b86A29 LYS 24 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 2b86A29 LYS 24 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 2b86A29 LYS 25 H 0.00 0.16 -0.01 -0.55 8.42 8.02 2b86A29 LYS 25 HA -0.00 -0.00 -0.44 -0.75 4.32 3.12 2b86A29 LYS 25 HB2 -0.05 0.34 -0.04 -0.04 1.87 2.08 2b86A29 LYS 25 HB3 0.06 -0.30 0.10 -0.04 1.79 1.61 2b86A29 LYS 25 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.35 2b86A29 LYS 25 HG3 -0.03 0.08 -0.19 -0.04 1.46 1.29 2b86A29 LYS 25 HD2 0.01 0.08 0.01 -0.04 1.69 1.75 2b86A29 LYS 25 HD3 0.04 -0.04 0.05 -0.04 1.68 1.68 2b86A29 LYS 25 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2b86A29 LYS 25 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2b86A29 ASN 26 H -0.04 -0.17 -0.61 -0.55 8.53 7.16 2b86A29 ASN 26 HA -0.09 0.39 0.78 -0.75 4.76 5.09 2b86A29 ASN 26 HB2 -0.05 -0.10 -0.05 -0.04 2.88 2.65 2b86A29 ASN 26 HB3 -0.06 -0.01 0.15 -0.04 2.79 2.83 2b86A29 ASN 26 HD21 -0.04 -0.05 -0.06 -0.04 7.03 6.84 2b86A29 ASN 26 HD22 -0.05 0.02 -0.06 -0.04 7.74 7.61 2b86A29 GLU 27 H -0.05 0.33 -0.15 -0.55 8.60 8.19 2b86A29 GLU 27 HA -0.09 0.18 0.89 -0.75 4.29 4.52 2b86A29 GLU 27 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 2b86A29 GLU 27 HB3 -0.05 -0.20 0.18 -0.04 1.99 1.87 2b86A29 GLU 27 HG2 -0.09 -0.02 -0.00 -0.04 2.34 2.20 2b86A29 GLU 27 HG3 -0.15 0.14 -0.26 -0.04 2.34 2.02 2b86A29 ARG 28 H -0.16 0.15 0.20 -0.55 8.46 8.10 2b86A29 ARG 28 HA -0.15 0.09 0.98 -0.75 4.34 4.50 2b86A29 ARG 28 HB2 -0.25 -0.05 0.20 -0.04 1.90 1.76 2b86A29 ARG 28 HB3 -0.21 0.09 0.03 -0.04 1.80 1.66 2b86A29 ARG 28 HG2 -0.08 0.01 -0.07 -0.04 1.67 1.49 2b86A29 ARG 28 HG3 -0.09 0.01 0.01 -0.04 1.67 1.56 2b86A29 ARG 28 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2b86A29 ARG 28 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2b86A29 LEU 29 H -0.17 0.42 0.33 -0.55 8.37 8.41 2b86A29 LEU 29 HA -0.45 0.19 0.99 -0.75 4.35 4.33 2b86A29 LEU 29 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.55 2b86A29 LEU 29 HB3 -0.02 0.00 -0.11 -0.04 1.64 1.47 2b86A29 LEU 29 HG -0.00 -0.00 -0.12 -0.04 1.64 1.47 2b86A29 LEU 29 HD13 -0.07 0.04 -0.11 -0.04 0.93 0.75 2b86A29 LEU 29 HD23 -0.11 -0.00 -0.40 -0.04 0.89 0.34 2b86A29 TRP 30 H -0.11 0.42 0.28 -0.55 7.97 8.02 2b86A29 TRP 30 HA 0.01 0.23 1.15 -0.75 4.62 5.26 2b86A29 TRP 30 HB2 0.00 -0.03 0.27 -0.04 3.23 3.43 2b86A29 TRP 30 HB3 -0.01 0.06 0.07 -0.04 3.23 3.31 2b86A29 TRP 30 HD1 -0.00 0.01 -0.03 -0.04 7.22 7.16 2b86A29 TRP 30 HE1 0.00 -0.01 -0.09 -0.04 10.20 10.06 2b86A29 TRP 30 HE3 0.00 0.03 -0.17 -0.04 7.59 7.41 2b86A29 TRP 30 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 2b86A29 TRP 30 HZ3 0.00 -0.03 -0.30 -0.04 7.13 6.76 2b86A29 TRP 30 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.13 2b86A29 LEU 31 H 0.15 0.27 0.17 -0.55 8.37 8.41 2b86A29 LEU 31 HA 0.08 0.18 0.74 -0.75 4.35 4.59 2b86A29 LEU 31 HB2 -0.05 -0.05 -0.02 -0.04 1.64 1.48 2b86A29 LEU 31 HB3 -0.17 -0.07 -0.07 -0.04 1.64 1.28 2b86A29 LEU 31 HG 0.13 -0.02 -0.18 -0.04 1.64 1.53 2b86A29 LEU 31 HD13 -0.10 0.01 -0.15 -0.04 0.93 0.64 2b86A29 LEU 31 HD23 0.31 0.01 -0.19 -0.04 0.89 0.98 2b86A29 LEU 32 H -0.01 0.67 0.39 -0.55 8.37 8.88 2b86A29 LEU 32 HA -0.02 0.24 0.96 -0.75 4.35 4.78 2b86A29 LEU 32 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 2b86A29 LEU 32 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 2b86A29 LEU 32 HG 0.02 0.06 -0.25 -0.04 1.64 1.44 2b86A29 LEU 32 HD13 0.01 0.02 -0.31 -0.04 0.93 0.61 2b86A29 LEU 32 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 2b86A29 ASP 33 H -0.08 0.15 0.20 -0.55 8.40 8.12 2b86A29 ASP 33 HA -0.13 0.10 0.60 -0.75 4.63 4.44 2b86A29 ASP 33 HB2 0.01 0.19 -0.14 -0.04 2.71 2.72 2b86A29 ASP 33 HB3 0.06 -0.04 0.12 -0.04 2.70 2.80 2b86A29 ASP 34 H -0.35 0.20 0.09 -0.55 8.40 7.80 2b86A29 ASP 34 HA -1.71 0.26 0.85 -0.75 4.63 3.27 2b86A29 ASP 34 HB2 -1.96 0.10 0.11 -0.04 2.71 0.92 2b86A29 ASP 34 HB3 -1.68 -0.04 -0.06 -0.04 2.70 0.88 2b86A29 SER 35 H -0.14 -0.02 -0.07 -0.55 8.46 7.69 2b86A29 SER 35 HA 0.01 0.12 0.46 -0.75 4.49 4.33 2b86A29 SER 35 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2b86A29 SER 35 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.94 2b86A29 LYS 36 H 0.11 -0.02 -0.20 -0.55 8.42 7.76 2b86A29 LYS 36 HA 0.17 0.09 0.55 -0.75 4.32 4.37 2b86A29 LYS 36 HB2 0.25 0.21 0.03 -0.04 1.87 2.33 2b86A29 LYS 36 HB3 0.26 -0.17 0.05 -0.04 1.79 1.90 2b86A29 LYS 36 HG2 0.11 0.02 -0.01 -0.04 1.46 1.54 2b86A29 LYS 36 HG3 0.10 -0.06 -0.04 -0.04 1.46 1.42 2b86A29 LYS 36 HD2 0.11 0.03 -0.02 -0.04 1.69 1.77 2b86A29 LYS 36 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.69 2b86A29 LYS 36 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2b86A29 LYS 36 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2b86A29 THR 37 H 0.23 0.09 0.11 -0.55 8.28 8.16 2b86A29 THR 37 HA 0.08 0.13 0.32 -0.75 4.39 4.16 2b86A29 THR 37 HB -0.10 0.02 0.03 -0.04 4.32 4.23 2b86A29 THR 37 HG23 0.08 0.01 0.07 -0.04 1.22 1.34 2b86A29 TRP 38 H 0.52 -0.03 -0.27 -0.55 7.97 7.64 2b86A29 TRP 38 HA 0.10 0.08 0.57 -0.75 4.62 4.62 2b86A29 TRP 38 HB2 0.10 -0.03 -0.03 -0.04 3.23 3.22 2b86A29 TRP 38 HB3 0.17 0.01 -0.18 -0.04 3.23 3.20 2b86A29 TRP 38 HD1 0.04 -0.08 -0.02 -0.04 7.22 7.12 2b86A29 TRP 38 HE1 0.02 0.02 -0.03 -0.04 10.20 10.16 2b86A29 TRP 38 HE3 0.13 0.10 -0.10 -0.04 7.59 7.68 2b86A29 TRP 38 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 2b86A29 TRP 38 HZ3 0.10 -0.06 0.03 -0.04 7.13 7.16 2b86A29 TRP 38 HH2 0.05 0.02 -0.01 -0.04 7.19 7.21 2b86A29 TRP 39 H 0.38 0.10 -0.30 -0.55 7.97 7.61 2b86A29 TRP 39 HA 0.18 0.32 0.94 -0.75 4.62 5.30 2b86A29 TRP 39 HB2 0.04 0.18 0.12 -0.04 3.23 3.53 2b86A29 TRP 39 HB3 0.06 -0.05 -0.08 -0.04 3.23 3.12 2b86A29 TRP 39 HD1 0.09 0.05 -0.96 -0.04 7.22 6.36 2b86A29 TRP 39 HE1 0.01 0.20 -0.14 -0.04 10.20 10.23 2b86A29 TRP 39 HE3 0.01 -0.07 -0.09 -0.04 7.59 7.40 2b86A29 TRP 39 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 2b86A29 TRP 39 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.01 2b86A29 TRP 39 HH2 0.00 -0.05 0.05 -0.04 7.19 7.14 2b86A29 ARG 40 H 0.21 0.37 0.29 -0.55 8.46 8.77 2b86A29 ARG 40 HA -0.17 0.24 0.88 -0.75 4.34 4.53 2b86A29 ARG 40 HB2 0.02 0.01 0.04 -0.04 1.90 1.94 2b86A29 ARG 40 HB3 -0.03 -0.14 0.16 -0.04 1.80 1.75 2b86A29 ARG 40 HG2 -0.27 0.06 -0.12 -0.04 1.67 1.30 2b86A29 ARG 40 HG3 -1.24 -0.01 -0.12 -0.04 1.67 0.26 2b86A29 ARG 40 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2b86A29 ARG 40 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 2b86A29 VAL 41 H -0.04 0.65 0.45 -0.55 8.24 8.74 2b86A29 VAL 41 HA 0.08 0.26 0.97 -0.75 4.13 4.69 2b86A29 VAL 41 HB 0.15 -0.02 -0.35 -0.04 2.12 1.85 2b86A29 VAL 41 HG13 0.08 0.00 -0.14 -0.04 0.97 0.86 2b86A29 VAL 41 HG23 0.10 -0.03 -0.40 -0.04 0.95 0.58 2b86A29 ARG 42 H 0.17 0.63 0.35 -0.55 8.46 9.05 2b86A29 ARG 42 HA 0.09 0.22 1.05 -0.75 4.34 4.95 2b86A29 ARG 42 HB2 0.11 -0.01 -0.09 -0.04 1.90 1.87 2b86A29 ARG 42 HB3 0.32 0.01 0.09 -0.04 1.80 2.17 2b86A29 ARG 42 HG2 0.30 0.08 -0.22 -0.04 1.67 1.79 2b86A29 ARG 42 HG3 0.12 -0.03 -0.12 -0.04 1.67 1.60 2b86A29 ARG 42 HD2 0.06 -0.00 -0.09 -0.04 3.22 3.14 2b86A29 ARG 42 HD3 0.08 -0.01 -0.09 -0.04 3.22 3.16 2b86A29 ASN 43 H 0.11 0.47 0.25 -0.55 8.53 8.81 2b86A29 ASN 43 HA -0.10 0.23 1.00 -0.75 4.76 5.14 2b86A29 ASN 43 HB2 -0.00 0.12 0.05 -0.04 2.88 3.01 2b86A29 ASN 43 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 2b86A29 ASN 43 HD21 0.00 0.06 0.03 -0.04 7.03 7.08 2b86A29 ASN 43 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 2b86A29 ALA 44 H -0.07 0.23 0.22 -0.55 8.40 8.23 2b86A29 ALA 44 HA 0.37 0.13 0.42 -0.75 4.34 4.50 2b86A29 ALA 44 HB3 0.09 0.03 0.14 -0.04 1.41 1.62 2b86A29 ALA 45 H 0.05 -0.01 -0.45 -0.55 8.40 7.45 2b86A29 ALA 45 HA 0.05 0.15 0.47 -0.75 4.34 4.26 2b86A29 ALA 45 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2b86A29 ASN 46 H 0.11 0.38 -0.59 -0.55 8.53 7.89 2b86A29 ASN 46 HA 0.08 0.04 0.25 -0.75 4.76 4.38 2b86A29 ASN 46 HB2 0.04 0.24 -0.02 -0.04 2.88 3.10 2b86A29 ASN 46 HB3 0.04 -0.05 0.22 -0.04 2.79 2.96 2b86A29 ASN 46 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 2b86A29 ASN 46 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2b86A29 ARG 47 H 0.07 -0.01 -0.25 -0.55 8.46 7.71 2b86A29 ARG 47 HA 0.04 0.22 0.94 -0.75 4.34 4.78 2b86A29 ARG 47 HB2 0.04 0.09 -0.11 -0.04 1.90 1.88 2b86A29 ARG 47 HB3 0.04 -0.14 0.04 -0.04 1.80 1.70 2b86A29 ARG 47 HG2 0.04 0.04 -0.30 -0.04 1.67 1.40 2b86A29 ARG 47 HG3 0.04 0.05 0.01 -0.04 1.67 1.73 2b86A29 ARG 47 HD2 0.03 -0.12 -0.03 -0.04 3.22 3.07 2b86A29 ARG 47 HD3 0.04 0.12 -0.03 -0.04 3.22 3.30 2b86A29 THR 48 H 0.03 0.24 0.18 -0.55 8.28 8.18 2b86A29 THR 48 HA 0.02 0.27 1.19 -0.75 4.39 5.12 2b86A29 THR 48 HB -0.05 0.03 0.02 -0.04 4.32 4.28 2b86A29 THR 48 HG23 0.04 -0.02 -0.16 -0.04 1.22 1.03 2b86A29 GLY 49 H -0.03 0.52 0.37 -0.55 8.43 8.75 2b86A29 GLY 49 HA2 -0.01 0.23 0.66 -0.51 4.01 4.37 2b86A29 GLY 49 HA3 0.07 -0.06 0.35 -0.51 4.01 3.85 2b86A29 TYR 50 H 0.29 0.19 0.01 -0.55 8.29 8.24 2b86A29 TYR 50 HA 0.23 0.40 1.00 -0.75 4.56 5.44 2b86A29 TYR 50 HB2 0.18 -0.05 0.09 -0.04 3.06 3.23 2b86A29 TYR 50 HB3 0.35 -0.01 -0.21 -0.04 2.98 3.07 2b86A29 TYR 50 HD2 0.13 0.01 -0.25 -0.04 7.15 7.00 2b86A29 TYR 50 HE2 0.05 0.02 -0.08 -0.04 6.85 6.81 2b86A29 VAL 51 H 0.28 0.71 0.32 -0.55 8.24 9.00 2b86A29 VAL 51 HA 0.33 0.17 1.02 -0.75 4.13 4.89 2b86A29 VAL 51 HB 0.13 -0.04 -0.04 -0.04 2.12 2.13 2b86A29 VAL 51 HG13 0.27 -0.06 -0.14 -0.04 0.97 1.00 2b86A29 VAL 51 HG23 0.12 0.05 0.09 -0.04 0.95 1.17 2b86A29 PRO 52 HA -0.44 0.18 0.51 -0.51 4.44 4.17 2b86A29 PRO 52 HB2 -0.62 0.03 0.21 -0.04 2.28 1.86 2b86A29 PRO 52 HB3 -0.92 0.06 0.05 -0.04 2.02 1.17 2b86A29 PRO 52 HG2 -0.41 0.03 -0.01 -0.04 2.03 1.60 2b86A29 PRO 52 HG3 -1.50 0.04 0.05 -0.04 2.03 0.58 2b86A29 PRO 52 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 2b86A29 PRO 52 HD3 -0.08 0.15 0.12 -0.04 3.65 3.80 2b86A29 SER 53 H -0.48 0.28 -1.03 -0.55 8.46 6.68 2b86A29 SER 53 HA -1.00 -0.00 0.36 -0.75 4.49 3.09 2b86A29 SER 53 HB2 -0.29 -0.04 -0.02 -0.04 3.95 3.56 2b86A29 SER 53 HB3 -0.77 -0.01 -0.03 -0.04 3.93 3.08 2b86A29 ASN 54 H -0.46 0.26 0.36 -0.55 8.53 8.14 2b86A29 ASN 54 HA -0.65 0.21 0.52 -0.75 4.76 4.09 2b86A29 ASN 54 HB2 -0.47 -0.05 0.10 -0.04 2.88 2.42 2b86A29 ASN 54 HB3 -0.36 0.00 0.13 -0.04 2.79 2.52 2b86A29 ASN 54 HD21 -0.76 0.00 -0.01 -0.04 7.03 6.22 2b86A29 ASN 54 HD22 -0.58 0.06 0.00 -0.04 7.74 7.18 2b86A29 TYR 55 H 0.00 -0.03 -0.43 -0.55 8.29 7.28 2b86A29 TYR 55 HA 0.33 0.12 0.38 -0.75 4.56 4.64 2b86A29 TYR 55 HB2 0.14 -0.00 -0.11 -0.04 3.06 3.04 2b86A29 TYR 55 HB3 0.63 -0.05 0.01 -0.04 2.98 3.53 2b86A29 TYR 55 HD2 -0.38 -0.04 -0.03 -0.04 7.15 6.65 2b86A29 TYR 55 HE2 -0.28 0.01 -0.03 -0.04 6.85 6.51 2b86A29 VAL 56 H 0.00 0.28 -0.57 -0.55 8.24 7.40 2b86A29 VAL 56 HA 0.08 0.12 1.00 -0.75 4.13 4.58 2b86A29 VAL 56 HB 0.08 -0.08 -0.10 -0.04 2.12 1.97 2b86A29 VAL 56 HG13 0.06 -0.00 -0.04 -0.04 0.97 0.94 2b86A29 VAL 56 HG23 0.07 0.05 -0.48 -0.04 0.95 0.55 2b86A29 GLU 57 H 0.07 0.36 0.16 -0.55 8.60 8.64 2b86A29 GLU 57 HA 0.29 0.14 0.70 -0.75 4.29 4.66 2b86A29 GLU 57 HB2 0.08 -0.00 -0.05 -0.04 2.09 2.08 2b86A29 GLU 57 HB3 0.12 0.02 0.06 -0.04 1.99 2.16 2b86A29 GLU 57 HG2 0.20 0.03 0.01 -0.04 2.34 2.54 2b86A29 GLU 57 HG3 0.09 0.04 -0.60 -0.04 2.34 1.83 2b86A29 ARG 58 H 0.13 0.13 0.12 -0.55 8.46 8.29 2b86A29 ARG 58 HA 0.06 -0.03 0.63 -0.75 4.34 4.24 2b86A29 ARG 58 HB2 0.04 -0.06 0.05 -0.04 1.90 1.89 2b86A29 ARG 58 HB3 0.04 -0.02 0.11 -0.04 1.80 1.89 2b86A29 ARG 58 HG2 0.03 0.23 -0.15 -0.04 1.67 1.74 2b86A29 ARG 58 HG3 0.04 0.28 0.17 -0.04 1.67 2.12 2b86A29 ARG 58 HD2 0.01 -0.09 0.00 -0.04 3.22 3.09 2b86A29 ARG 58 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2b86A29 LYS 59 H 0.03 0.13 0.22 -0.55 8.42 8.24 2b86A29 LYS 59 HA 0.01 0.26 0.74 -0.75 4.32 4.58 2b86A29 LYS 59 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2b86A29 LYS 59 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 2b86A29 LYS 59 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.39 2b86A29 LYS 59 HG3 -0.00 0.08 -0.10 -0.04 1.46 1.39 2b86A29 LYS 59 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 2b86A29 LYS 59 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2b86A29 LYS 59 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2b86A29 LYS 59 HE3 -0.07 0.15 0.02 -0.04 2.99 3.04