============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 27 1.040 3.844 8.684 26.688 -99.200 -91.000 TRP6 27 1.020 4.670 6.909 25.371 -99.200 -91.000 HIS 31 0.900 0.776 12.628 25.945 -99.200 -91.000 TRP 35 1.040 5.228 5.403 21.250 -99.200 -91.000 TRP6 35 1.020 4.599 3.188 21.759 -99.200 -91.000 TRP 38 1.040 6.728 8.570 15.781 -99.200 -91.000 TRP6 38 1.020 8.095 7.592 17.436 -99.200 -91.000 TYR 43 0.840 9.679 2.446 15.077 -99.200 -91.000 PHE 52 1.000 -6.321 -5.299 22.995 -99.200 -91.000 PHE 53 1.000 -2.164 -1.289 21.777 -99.200 -91.000 PHE 69 1.000 2.131 -3.665 23.730 -99.200 -91.000 TYR 76 0.840 9.310 -6.457 11.979 -99.200 -91.000 HIS 84 0.900 10.480 3.873 20.666 -99.200 -91.000 TYR 87 0.840 16.292 4.944 25.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x66A13 GLY 1 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 1x66A13 GLY 1 HA3 -0.00 -0.06 0.21 -0.51 4.01 3.65 1x66A13 SER 2 H -0.01 0.15 0.13 -0.55 8.46 8.19 1x66A13 SER 2 HA -0.01 0.17 0.94 -0.75 4.49 4.84 1x66A13 SER 2 HB2 -0.03 0.03 -0.00 -0.04 3.95 3.91 1x66A13 SER 2 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.94 1x66A13 SER 3 H -0.02 0.21 0.18 -0.55 8.46 8.29 1x66A13 SER 3 HA -0.02 0.15 0.78 -0.75 4.49 4.65 1x66A13 SER 3 HB2 -0.01 0.10 -0.01 -0.04 3.95 3.98 1x66A13 SER 3 HB3 -0.01 0.01 -0.26 -0.04 3.93 3.62 1x66A13 GLY 4 H -0.02 0.21 0.09 -0.55 8.43 8.16 1x66A13 GLY 4 HA2 -0.03 0.09 0.92 -0.51 4.01 4.48 1x66A13 GLY 4 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.83 1x66A13 SER 5 H -0.02 0.12 0.05 -0.55 8.46 8.07 1x66A13 SER 5 HA -0.01 -0.07 0.35 -0.75 4.49 4.00 1x66A13 SER 5 HB2 -0.02 -0.11 -0.26 -0.04 3.95 3.53 1x66A13 SER 5 HB3 -0.01 0.31 0.10 -0.04 3.93 4.28 1x66A13 SER 6 H -0.01 -0.02 0.13 -0.55 8.46 8.01 1x66A13 SER 6 HA -0.01 0.06 0.39 -0.75 4.49 4.18 1x66A13 SER 6 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 1x66A13 SER 6 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 1x66A13 GLY 7 H -0.00 -0.03 0.12 -0.55 8.43 7.97 1x66A13 GLY 7 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.80 1x66A13 GLY 7 HA3 -0.00 0.09 0.44 -0.51 4.01 4.02 1x66A13 PRO 8 HA -0.00 0.04 0.43 -0.51 4.44 4.40 1x66A13 PRO 8 HB2 -0.00 0.15 0.07 -0.04 2.28 2.46 1x66A13 PRO 8 HB3 -0.00 -0.06 0.13 -0.04 2.02 2.04 1x66A13 PRO 8 HG2 -0.00 0.09 0.04 -0.04 2.03 2.12 1x66A13 PRO 8 HG3 -0.00 -0.03 0.08 -0.04 2.03 2.04 1x66A13 PRO 8 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 1x66A13 PRO 8 HD3 -0.00 0.04 0.18 -0.04 3.65 3.83 1x66A13 PRO 9 HA -0.01 0.13 0.45 -0.51 4.44 4.51 1x66A13 PRO 9 HB2 0.00 -0.08 0.05 -0.04 2.28 2.22 1x66A13 PRO 9 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1x66A13 PRO 9 HG2 0.00 0.08 -0.01 -0.04 2.03 2.06 1x66A13 PRO 9 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1x66A13 PRO 9 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1x66A13 PRO 9 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 1x66A13 ASN 10 H -0.00 0.02 0.19 -0.55 8.53 8.19 1x66A13 ASN 10 HA 0.00 0.23 0.80 -0.75 4.76 5.04 1x66A13 ASN 10 HB2 -0.00 -0.06 0.03 -0.04 2.88 2.81 1x66A13 ASN 10 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 1x66A13 ASN 10 HD21 -0.01 -0.08 0.12 -0.04 7.03 7.02 1x66A13 ASN 10 HD22 -0.01 0.11 0.03 -0.04 7.74 7.83 1x66A13 MET 11 H 0.00 -0.05 0.08 -0.55 8.47 7.96 1x66A13 MET 11 HA 0.01 -0.00 0.35 -0.75 4.52 4.13 1x66A13 MET 11 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 1x66A13 MET 11 HB3 0.02 0.03 -0.19 -0.04 2.03 1.86 1x66A13 MET 11 HG2 0.03 -0.06 -0.10 -0.04 2.63 2.46 1x66A13 MET 11 HG3 0.10 -0.00 -0.13 -0.04 2.56 2.48 1x66A13 MET 11 HE3 -0.03 -0.04 -0.22 -0.04 2.10 1.77 1x66A13 THR 12 H 0.00 0.08 0.13 -0.55 8.28 7.95 1x66A13 THR 12 HA -0.00 0.22 0.90 -0.75 4.39 4.75 1x66A13 THR 12 HB -0.00 -0.03 0.01 -0.04 4.32 4.25 1x66A13 THR 12 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1x66A13 THR 13 H -0.01 0.38 0.09 -0.55 8.28 8.19 1x66A13 THR 13 HA -0.02 0.03 0.38 -0.75 4.39 4.04 1x66A13 THR 13 HB -0.05 0.13 -0.13 -0.04 4.32 4.24 1x66A13 THR 13 HG23 -0.04 0.04 -0.43 -0.04 1.22 0.75 1x66A13 ASN 14 H -0.03 0.10 0.12 -0.55 8.53 8.18 1x66A13 ASN 14 HA -0.01 0.03 0.36 -0.75 4.76 4.39 1x66A13 ASN 14 HB2 -0.03 0.08 0.10 -0.04 2.88 3.00 1x66A13 ASN 14 HB3 -0.01 0.03 -0.09 -0.04 2.79 2.68 1x66A13 ASN 14 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1x66A13 ASN 14 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 1x66A13 GLU 15 H -0.00 0.11 0.12 -0.55 8.60 8.28 1x66A13 GLU 15 HA 0.00 0.13 0.48 -0.75 4.29 4.15 1x66A13 GLU 15 HB2 0.00 -0.04 0.23 -0.04 2.09 2.24 1x66A13 GLU 15 HB3 0.00 0.04 0.16 -0.04 1.99 2.15 1x66A13 GLU 15 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1x66A13 GLU 15 HG3 -0.00 0.07 0.03 -0.04 2.34 2.39 1x66A13 ARG 16 H -0.00 0.48 0.12 -0.55 8.46 8.51 1x66A13 ARG 16 HA 0.01 0.06 0.39 -0.75 4.34 4.04 1x66A13 ARG 16 HB2 -0.00 -0.06 -0.61 -0.04 1.90 1.19 1x66A13 ARG 16 HB3 -0.00 0.00 -0.15 -0.04 1.80 1.61 1x66A13 ARG 16 HG2 0.01 -0.02 0.12 -0.04 1.67 1.74 1x66A13 ARG 16 HG3 0.01 0.09 0.12 -0.04 1.67 1.84 1x66A13 ARG 16 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1x66A13 ARG 16 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1x66A13 ARG 17 H -0.03 0.29 0.06 -0.55 8.46 8.24 1x66A13 ARG 17 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1x66A13 ARG 17 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.83 1x66A13 ARG 17 HB3 0.01 0.24 0.07 -0.04 1.80 2.08 1x66A13 ARG 17 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 1x66A13 ARG 17 HG3 -0.03 -0.14 -0.22 -0.04 1.67 1.23 1x66A13 ARG 17 HD2 -0.07 -0.05 -0.18 -0.04 3.22 2.88 1x66A13 ARG 17 HD3 -0.13 0.12 -0.12 -0.04 3.22 3.05 1x66A13 VAL 18 H -0.38 0.12 0.09 -0.55 8.24 7.52 1x66A13 VAL 18 HA -0.19 0.03 0.36 -0.75 4.13 3.58 1x66A13 VAL 18 HB -0.75 0.03 -0.01 -0.04 2.12 1.35 1x66A13 VAL 18 HG13 -0.27 -0.01 -0.14 -0.04 0.97 0.51 1x66A13 VAL 18 HG23 -0.81 0.02 -0.02 -0.04 0.95 0.10 1x66A13 ILE 19 H -0.14 0.13 0.09 -0.55 8.25 7.77 1x66A13 ILE 19 HA -0.10 0.24 0.92 -0.75 4.18 4.48 1x66A13 ILE 19 HB -0.04 -0.04 0.25 -0.04 1.89 2.01 1x66A13 ILE 19 HG12 -0.05 0.14 -0.17 -0.04 1.49 1.37 1x66A13 ILE 19 HG13 -0.06 -0.03 -0.07 -0.04 1.21 1.01 1x66A13 ILE 19 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1x66A13 ILE 19 HD13 -0.02 -0.05 0.04 -0.04 0.88 0.81 1x66A13 VAL 20 H -0.13 0.30 -0.03 -0.55 8.24 7.83 1x66A13 VAL 20 HA -0.34 0.16 0.86 -0.75 4.13 4.05 1x66A13 VAL 20 HB -0.28 0.12 -0.00 -0.04 2.12 1.91 1x66A13 VAL 20 HG13 -0.65 -0.01 -0.18 -0.04 0.97 0.09 1x66A13 VAL 20 HG23 -0.12 0.00 -0.12 -0.04 0.95 0.68 1x66A13 PRO 21 HA 0.03 0.04 0.42 -0.51 4.44 4.42 1x66A13 PRO 21 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 1x66A13 PRO 21 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1x66A13 PRO 21 HG2 0.34 0.11 -0.07 -0.04 2.03 2.36 1x66A13 PRO 21 HG3 0.19 0.03 -0.02 -0.04 2.03 2.20 1x66A13 PRO 21 HD2 -0.26 0.03 0.18 -0.04 3.68 3.60 1x66A13 PRO 21 HD3 -0.15 0.14 0.15 -0.04 3.65 3.75 1x66A13 ALA 22 H -0.01 0.08 0.15 -0.55 8.40 8.07 1x66A13 ALA 22 HA -0.02 0.06 0.37 -0.75 4.34 3.99 1x66A13 ALA 22 HB3 -0.08 -0.00 0.20 -0.04 1.41 1.49 1x66A13 ASP 23 H -0.14 -0.00 -0.02 -0.55 8.40 7.69 1x66A13 ASP 23 HA -0.31 0.31 0.43 -0.75 4.63 4.31 1x66A13 ASP 23 HB2 -0.14 -0.02 0.13 -0.04 2.71 2.64 1x66A13 ASP 23 HB3 -0.19 -0.19 0.02 -0.04 2.70 2.29 1x66A13 PRO 24 HA -3.02 0.10 0.39 -0.51 4.44 1.40 1x66A13 PRO 24 HB2 -0.92 0.01 -0.05 -0.04 2.28 1.28 1x66A13 PRO 24 HB3 -1.84 0.06 0.07 -0.04 2.02 0.26 1x66A13 PRO 24 HG2 -0.44 -0.02 -0.01 -0.04 2.03 1.52 1x66A13 PRO 24 HG3 -0.50 0.06 -0.15 -0.04 2.03 1.40 1x66A13 PRO 24 HD2 -0.39 0.05 0.18 -0.04 3.68 3.48 1x66A13 PRO 24 HD3 -0.52 0.48 0.09 -0.04 3.65 3.66 1x66A13 THR 25 H -0.39 0.19 -0.31 -0.55 8.28 7.22 1x66A13 THR 25 HA -0.13 0.15 0.17 -0.75 4.39 3.82 1x66A13 THR 25 HB -0.08 -0.01 -0.05 -0.04 4.32 4.14 1x66A13 THR 25 HG23 -0.10 0.02 -0.00 -0.04 1.22 1.10 1x66A13 LEU 26 H -0.24 0.30 -0.56 -0.55 8.37 7.32 1x66A13 LEU 26 HA 0.02 0.13 0.60 -0.75 4.35 4.34 1x66A13 LEU 26 HB2 -0.02 0.18 -0.01 -0.04 1.64 1.75 1x66A13 LEU 26 HB3 0.05 -0.05 0.08 -0.04 1.64 1.68 1x66A13 LEU 26 HG -0.09 -0.07 -0.10 -0.04 1.64 1.34 1x66A13 LEU 26 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1x66A13 LEU 26 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 1x66A13 TRP 27 H -0.01 0.25 -0.47 -0.55 7.97 7.19 1x66A13 TRP 27 HA 0.26 -0.02 0.44 -0.75 4.62 4.55 1x66A13 TRP 27 HB2 0.01 0.24 0.23 -0.04 3.23 3.67 1x66A13 TRP 27 HB3 0.12 -0.14 0.03 -0.04 3.23 3.20 1x66A13 TRP 27 HD1 -0.12 -0.08 -0.04 -0.04 7.22 6.94 1x66A13 TRP 27 HE1 -0.22 0.27 -0.13 -0.04 10.20 10.08 1x66A13 TRP 27 HE3 -0.18 -0.02 -0.00 -0.04 7.59 7.34 1x66A13 TRP 27 HZ2 -0.24 0.07 -0.09 -0.04 7.44 7.14 1x66A13 TRP 27 HZ3 -1.63 0.01 -0.05 -0.04 7.13 5.42 1x66A13 TRP 27 HH2 -1.39 -0.01 -0.05 -0.04 7.19 5.70 1x66A13 THR 28 H 0.34 0.08 0.29 -0.55 8.28 8.44 1x66A13 THR 28 HA 0.10 0.23 0.61 -0.75 4.39 4.57 1x66A13 THR 28 HB -0.03 -0.00 0.26 -0.04 4.32 4.50 1x66A13 THR 28 HG23 -0.04 0.08 0.13 -0.04 1.22 1.35 1x66A13 GLN 29 H 0.03 0.23 0.17 -0.55 8.47 8.35 1x66A13 GLN 29 HA 0.09 0.12 0.15 -0.75 4.36 3.96 1x66A13 GLN 29 HB2 0.02 -0.03 0.14 -0.04 2.15 2.24 1x66A13 GLN 29 HB3 0.02 0.10 -0.05 -0.04 2.02 2.05 1x66A13 GLN 29 HG2 0.05 0.03 -0.08 -0.04 2.40 2.35 1x66A13 GLN 29 HG3 0.05 -0.07 -0.15 -0.04 2.39 2.17 1x66A13 GLN 29 HE21 0.02 -0.06 0.00 -0.04 6.97 6.90 1x66A13 GLN 29 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1x66A13 GLU 30 H -0.03 -0.10 -0.46 -0.55 8.60 7.47 1x66A13 GLU 30 HA 0.02 0.28 0.76 -0.75 4.29 4.59 1x66A13 GLU 30 HB2 -0.04 0.05 0.03 -0.04 2.09 2.08 1x66A13 GLU 30 HB3 -0.14 -0.06 0.08 -0.04 1.99 1.83 1x66A13 GLU 30 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.25 1x66A13 GLU 30 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1x66A13 HIS 31 H -0.09 -0.05 -0.05 -0.55 8.41 7.69 1x66A13 HIS 31 HA -0.19 0.09 0.41 -0.75 4.63 4.19 1x66A13 HIS 31 HB2 0.01 -0.11 0.26 -0.04 3.26 3.38 1x66A13 HIS 31 HB3 -0.71 0.13 0.03 -0.04 3.20 2.61 1x66A13 HIS 31 HD2 -0.13 0.01 0.06 -0.04 6.97 6.86 1x66A13 HIS 31 HE1 0.06 0.06 0.08 -0.04 7.75 7.91 1x66A13 VAL 32 H 0.16 0.42 -0.21 -0.55 8.24 8.06 1x66A13 VAL 32 HA 0.18 0.02 0.28 -0.75 4.13 3.87 1x66A13 VAL 32 HB 0.23 0.08 -0.07 -0.04 2.12 2.31 1x66A13 VAL 32 HG13 0.40 -0.02 -0.07 -0.04 0.97 1.24 1x66A13 VAL 32 HG23 0.36 -0.07 -0.13 -0.04 0.95 1.07 1x66A13 ARG 33 H 0.11 0.14 -0.72 -0.55 8.46 7.44 1x66A13 ARG 33 HA 0.14 0.08 0.48 -0.75 4.34 4.29 1x66A13 ARG 33 HB2 0.06 0.13 0.22 -0.04 1.90 2.27 1x66A13 ARG 33 HB3 0.07 -0.09 0.01 -0.04 1.80 1.75 1x66A13 ARG 33 HG2 0.15 0.14 0.01 -0.04 1.67 1.93 1x66A13 ARG 33 HG3 0.11 0.22 0.12 -0.04 1.67 2.07 1x66A13 ARG 33 HD2 0.07 0.27 0.21 -0.04 3.22 3.73 1x66A13 ARG 33 HD3 0.05 -0.09 0.10 -0.04 3.22 3.24 1x66A13 GLN 34 H 0.03 0.61 0.11 -0.55 8.47 8.68 1x66A13 GLN 34 HA 0.02 -0.02 0.39 -0.75 4.36 3.99 1x66A13 GLN 34 HB2 -0.02 0.06 0.21 -0.04 2.15 2.36 1x66A13 GLN 34 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.89 1x66A13 GLN 34 HG2 -0.00 -0.07 0.12 -0.04 2.40 2.41 1x66A13 GLN 34 HG3 0.01 0.01 0.09 -0.04 2.39 2.47 1x66A13 GLN 34 HE21 0.00 0.01 0.14 -0.04 6.97 7.08 1x66A13 GLN 34 HE22 0.01 -0.07 0.06 -0.04 7.69 7.65 1x66A13 TRP 35 H 0.01 0.72 -0.11 -0.55 7.97 8.05 1x66A13 TRP 35 HA -0.04 -0.02 0.34 -0.75 4.62 4.14 1x66A13 TRP 35 HB2 -0.84 -0.02 0.02 -0.04 3.23 2.34 1x66A13 TRP 35 HB3 -0.46 0.13 0.01 -0.04 3.23 2.87 1x66A13 TRP 35 HD1 0.17 -0.02 -0.01 -0.04 7.22 7.33 1x66A13 TRP 35 HE1 0.61 0.01 -0.04 -0.04 10.20 10.74 1x66A13 TRP 35 HE3 0.09 0.17 -0.07 -0.04 7.59 7.74 1x66A13 TRP 35 HZ2 0.34 -0.00 0.00 -0.04 7.44 7.73 1x66A13 TRP 35 HZ3 0.17 0.02 -0.06 -0.04 7.13 7.21 1x66A13 TRP 35 HH2 0.10 -0.02 -0.04 -0.04 7.19 7.19 1x66A13 LEU 36 H 0.11 0.36 -0.53 -0.55 8.37 7.77 1x66A13 LEU 36 HA -0.62 0.00 0.40 -0.75 4.35 3.38 1x66A13 LEU 36 HB2 0.05 0.33 0.25 -0.04 1.64 2.23 1x66A13 LEU 36 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.67 1x66A13 LEU 36 HG -0.23 -0.10 -0.10 -0.04 1.64 1.17 1x66A13 LEU 36 HD13 -0.42 0.02 -0.03 -0.04 0.93 0.46 1x66A13 LEU 36 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1x66A13 GLU 37 H -0.04 0.61 0.04 -0.55 8.60 8.67 1x66A13 GLU 37 HA -0.08 -0.01 0.35 -0.75 4.29 3.79 1x66A13 GLU 37 HB2 0.00 0.11 0.09 -0.04 2.09 2.25 1x66A13 GLU 37 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.91 1x66A13 GLU 37 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1x66A13 GLU 37 HG3 0.01 0.10 -0.02 -0.04 2.34 2.40 1x66A13 TRP 38 H 0.01 0.37 -0.71 -0.55 7.97 7.09 1x66A13 TRP 38 HA -0.20 0.03 0.47 -0.75 4.62 4.17 1x66A13 TRP 38 HB2 -0.15 -0.03 0.03 -0.04 3.23 3.03 1x66A13 TRP 38 HB3 -0.32 0.19 0.19 -0.04 3.23 3.26 1x66A13 TRP 38 HD1 -0.14 0.00 -0.03 -0.04 7.22 7.01 1x66A13 TRP 38 HE1 -0.10 0.04 -0.03 -0.04 10.20 10.08 1x66A13 TRP 38 HE3 -0.47 0.13 0.08 -0.04 7.59 7.28 1x66A13 TRP 38 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 1x66A13 TRP 38 HZ3 0.31 0.01 -0.02 -0.04 7.13 7.39 1x66A13 TRP 38 HH2 0.33 0.02 -0.03 -0.04 7.19 7.47 1x66A13 ALA 39 H -0.54 0.68 0.12 -0.55 8.40 8.11 1x66A13 ALA 39 HA -1.88 0.01 0.37 -0.75 4.34 2.09 1x66A13 ALA 39 HB3 -0.79 0.04 0.09 -0.04 1.41 0.71 1x66A13 ILE 40 H -0.41 0.39 -0.66 -0.55 8.25 7.03 1x66A13 ILE 40 HA -0.20 -0.02 0.48 -0.75 4.18 3.69 1x66A13 ILE 40 HB -0.16 0.11 0.12 -0.04 1.89 1.92 1x66A13 ILE 40 HG12 -0.12 -0.11 -0.12 -0.04 1.49 1.11 1x66A13 ILE 40 HG13 -0.25 0.14 -0.05 -0.04 1.21 1.01 1x66A13 ILE 40 HG23 -0.09 -0.03 -0.08 -0.04 0.93 0.70 1x66A13 ILE 40 HD13 -0.09 -0.04 -0.31 -0.04 0.88 0.39 1x66A13 LYS 41 H -0.22 0.53 0.08 -0.55 8.42 8.25 1x66A13 LYS 41 HA -0.13 0.05 0.45 -0.75 4.32 3.93 1x66A13 LYS 41 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 1x66A13 LYS 41 HB3 -0.08 -0.05 0.18 -0.04 1.79 1.80 1x66A13 LYS 41 HG2 -0.03 -0.13 0.09 -0.04 1.46 1.34 1x66A13 LYS 41 HG3 -0.18 0.20 0.35 -0.04 1.46 1.80 1x66A13 LYS 41 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1x66A13 LYS 41 HD3 -0.11 0.03 -0.40 -0.04 1.68 1.16 1x66A13 LYS 41 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1x66A13 LYS 41 HE3 0.07 -0.07 -0.04 -0.04 2.99 2.91 1x66A13 GLU 42 H -0.54 0.21 -0.70 -0.55 8.60 7.02 1x66A13 GLU 42 HA -0.32 0.15 0.73 -0.75 4.29 4.09 1x66A13 GLU 42 HB2 -1.05 -0.01 -0.03 -0.04 2.09 0.96 1x66A13 GLU 42 HB3 -1.63 -0.06 0.06 -0.04 1.99 0.31 1x66A13 GLU 42 HG2 -1.08 -0.06 -0.08 -0.04 2.34 1.08 1x66A13 GLU 42 HG3 -0.61 0.02 -0.24 -0.04 2.34 1.47 1x66A13 TYR 43 H -0.65 0.55 0.00 -0.55 8.29 7.64 1x66A13 TYR 43 HA -0.15 0.13 0.64 -0.75 4.56 4.42 1x66A13 TYR 43 HB2 -0.20 0.06 0.12 -0.04 3.06 3.00 1x66A13 TYR 43 HB3 -0.10 -0.07 0.15 -0.04 2.98 2.92 1x66A13 TYR 43 HD2 -0.29 0.02 -0.06 -0.04 7.15 6.79 1x66A13 TYR 43 HE2 -0.40 -0.01 -0.03 -0.04 6.85 6.36 1x66A13 SER 44 H -0.14 0.08 -0.74 -0.55 8.46 7.12 1x66A13 SER 44 HA -0.08 0.05 0.27 -0.75 4.49 3.97 1x66A13 SER 44 HB2 -0.03 0.10 -0.17 -0.04 3.95 3.81 1x66A13 SER 44 HB3 -0.06 -0.09 0.14 -0.04 3.93 3.89 1x66A13 LEU 45 H -0.09 0.50 0.08 -0.55 8.37 8.31 1x66A13 LEU 45 HA -0.03 0.11 0.64 -0.75 4.35 4.31 1x66A13 LEU 45 HB2 -0.08 -0.09 0.02 -0.04 1.64 1.45 1x66A13 LEU 45 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 1x66A13 LEU 45 HG -0.04 0.16 -0.01 -0.04 1.64 1.71 1x66A13 LEU 45 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.65 1x66A13 LEU 45 HD23 0.11 0.04 -0.12 -0.04 0.89 0.89 1x66A13 MET 46 H -0.04 0.19 0.20 -0.55 8.47 8.28 1x66A13 MET 46 HA -0.03 0.15 0.74 -0.75 4.52 4.63 1x66A13 MET 46 HB2 -0.05 0.00 -0.02 -0.04 2.15 2.04 1x66A13 MET 46 HB3 -0.03 -0.07 0.11 -0.04 2.03 2.00 1x66A13 MET 46 HG2 -0.05 0.26 -0.33 -0.04 2.63 2.47 1x66A13 MET 46 HG3 -0.06 0.11 -0.37 -0.04 2.56 2.20 1x66A13 MET 46 HE3 -0.04 0.02 -0.06 -0.04 2.10 1.97 1x66A13 GLU 47 H -0.01 0.20 0.16 -0.55 8.60 8.41 1x66A13 GLU 47 HA 0.01 0.06 0.33 -0.75 4.29 3.93 1x66A13 GLU 47 HB2 0.01 0.11 0.20 -0.04 2.09 2.37 1x66A13 GLU 47 HB3 0.01 0.02 0.20 -0.04 1.99 2.17 1x66A13 GLU 47 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1x66A13 GLU 47 HG3 -0.02 0.02 -0.29 -0.04 2.34 2.01 1x66A13 ILE 48 H 0.02 0.02 -0.31 -0.55 8.25 7.43 1x66A13 ILE 48 HA 0.07 0.20 0.88 -0.75 4.18 4.58 1x66A13 ILE 48 HB 0.02 -0.00 -0.15 -0.04 1.89 1.71 1x66A13 ILE 48 HG12 0.09 -0.03 -0.40 -0.04 1.49 1.12 1x66A13 ILE 48 HG13 0.15 0.03 -0.11 -0.04 1.21 1.23 1x66A13 ILE 48 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1x66A13 ILE 48 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.68 1x66A13 ASP 49 H 0.14 0.64 0.13 -0.55 8.40 8.76 1x66A13 ASP 49 HA 0.11 0.08 0.77 -0.75 4.63 4.83 1x66A13 ASP 49 HB2 0.08 0.26 0.21 -0.04 2.71 3.21 1x66A13 ASP 49 HB3 0.14 -0.07 0.29 -0.04 2.70 3.02 1x66A13 THR 50 H 0.13 0.35 0.10 -0.55 8.28 8.31 1x66A13 THR 50 HA 0.34 0.13 0.37 -0.75 4.39 4.48 1x66A13 THR 50 HB 0.12 0.04 0.00 -0.04 4.32 4.44 1x66A13 THR 50 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1x66A13 SER 51 H 0.14 0.10 -0.18 -0.55 8.46 7.97 1x66A13 SER 51 HA 0.08 0.11 0.37 -0.75 4.49 4.29 1x66A13 SER 51 HB2 0.08 -0.02 0.08 -0.04 3.95 4.04 1x66A13 SER 51 HB3 0.06 0.07 -0.10 -0.04 3.93 3.93 1x66A13 PHE 52 H 0.23 0.21 -0.57 -0.55 8.34 7.65 1x66A13 PHE 52 HA -0.15 0.08 0.40 -0.75 4.62 4.20 1x66A13 PHE 52 HB2 -0.14 -0.02 0.10 -0.04 3.15 3.05 1x66A13 PHE 52 HB3 -0.78 0.07 -0.04 -0.04 3.06 2.27 1x66A13 PHE 52 HD2 -0.51 -0.02 -0.05 -0.04 7.28 6.65 1x66A13 PHE 52 HE2 -0.17 -0.02 -0.00 -0.04 7.38 7.14 1x66A13 PHE 52 HZ -0.11 -0.04 0.00 -0.04 7.32 7.12 1x66A13 PHE 53 H 0.31 0.33 -0.49 -0.55 8.34 7.94 1x66A13 PHE 53 HA 0.10 0.16 0.78 -0.75 4.62 4.91 1x66A13 PHE 53 HB2 0.17 0.05 0.02 -0.04 3.15 3.36 1x66A13 PHE 53 HB3 0.20 0.01 0.06 -0.04 3.06 3.29 1x66A13 PHE 53 HD2 0.19 0.02 -0.04 -0.04 7.28 7.42 1x66A13 PHE 53 HE2 -0.15 0.00 -0.11 -0.04 7.38 7.08 1x66A13 PHE 53 HZ 0.14 -0.01 -0.05 -0.04 7.32 7.36 1x66A13 GLN 54 H 0.07 0.34 -0.48 -0.55 8.47 7.85 1x66A13 GLN 54 HA 0.10 0.08 0.45 -0.75 4.36 4.23 1x66A13 GLN 54 HB2 0.04 -0.04 0.09 -0.04 2.15 2.19 1x66A13 GLN 54 HB3 0.06 -0.03 0.16 -0.04 2.02 2.16 1x66A13 GLN 54 HG2 -0.03 0.18 0.05 -0.04 2.40 2.56 1x66A13 GLN 54 HG3 -0.01 -0.03 -0.30 -0.04 2.39 2.02 1x66A13 GLN 54 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.89 1x66A13 GLN 54 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.56 1x66A13 ASN 55 H 0.01 0.13 -0.41 -0.55 8.53 7.72 1x66A13 ASN 55 HA 0.03 0.20 0.70 -0.75 4.76 4.94 1x66A13 ASN 55 HB2 -0.01 0.01 -0.18 -0.04 2.88 2.66 1x66A13 ASN 55 HB3 -0.04 0.02 0.08 -0.04 2.79 2.80 1x66A13 ASN 55 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1x66A13 ASN 55 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 1x66A13 MET 56 H 0.12 0.36 -0.37 -0.55 8.47 8.03 1x66A13 MET 56 HA 0.05 0.13 0.86 -0.75 4.52 4.82 1x66A13 MET 56 HB2 0.05 0.10 0.00 -0.04 2.15 2.26 1x66A13 MET 56 HB3 0.30 0.02 0.10 -0.04 2.03 2.41 1x66A13 MET 56 HG2 0.33 -0.02 -0.23 -0.04 2.63 2.68 1x66A13 MET 56 HG3 0.15 0.01 -0.40 -0.04 2.56 2.27 1x66A13 MET 56 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.94 1x66A13 ASP 57 H 0.07 0.20 0.02 -0.55 8.40 8.14 1x66A13 ASP 57 HA 0.13 0.06 0.12 -0.75 4.63 4.18 1x66A13 ASP 57 HB2 0.08 0.04 0.04 -0.04 2.71 2.83 1x66A13 ASP 57 HB3 0.06 0.03 0.06 -0.04 2.70 2.81 1x66A13 GLY 58 H 0.20 0.49 0.05 -0.55 8.43 8.63 1x66A13 GLY 58 HA2 0.29 0.02 0.34 -0.51 4.01 4.15 1x66A13 GLY 58 HA3 0.21 0.19 0.37 -0.51 4.01 4.28 1x66A13 LYS 59 H 0.08 0.08 -0.43 -0.55 8.42 7.60 1x66A13 LYS 59 HA 0.00 0.09 0.45 -0.75 4.32 4.10 1x66A13 LYS 59 HB2 0.04 -0.09 0.05 -0.04 1.87 1.83 1x66A13 LYS 59 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 1x66A13 LYS 59 HG2 0.02 0.22 0.10 -0.04 1.46 1.77 1x66A13 LYS 59 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1x66A13 LYS 59 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1x66A13 LYS 59 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1x66A13 LYS 59 HE2 -0.03 0.03 0.07 -0.04 2.99 3.02 1x66A13 LYS 59 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1x66A13 GLU 60 H 0.07 0.18 -0.15 -0.55 8.60 8.15 1x66A13 GLU 60 HA 0.05 0.06 0.45 -0.75 4.29 4.09 1x66A13 GLU 60 HB2 0.07 0.02 0.04 -0.04 2.09 2.18 1x66A13 GLU 60 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 1x66A13 GLU 60 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.26 1x66A13 GLU 60 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1x66A13 LEU 61 H 0.13 0.30 -0.78 -0.55 8.37 7.47 1x66A13 LEU 61 HA 0.25 0.08 0.56 -0.75 4.35 4.48 1x66A13 LEU 61 HB2 0.31 0.04 -0.16 -0.04 1.64 1.79 1x66A13 LEU 61 HB3 0.21 0.17 0.04 -0.04 1.64 2.02 1x66A13 LEU 61 HG 0.30 0.01 -0.16 -0.04 1.64 1.75 1x66A13 LEU 61 HD13 0.62 -0.01 -0.03 -0.04 0.93 1.48 1x66A13 LEU 61 HD23 0.42 -0.01 -0.04 -0.04 0.89 1.22 1x66A13 CYS 62 H 0.07 0.37 -0.14 -0.55 8.50 8.25 1x66A13 CYS 62 HA 0.05 0.12 0.56 -0.75 4.58 4.56 1x66A13 CYS 62 HB2 -0.03 0.05 0.06 -0.04 2.97 3.01 1x66A13 CYS 62 HB3 -0.06 -0.02 0.05 -0.04 2.97 2.90 1x66A13 LYS 63 H 0.08 0.09 -0.38 -0.55 8.42 7.65 1x66A13 LYS 63 HA 0.05 0.13 0.62 -0.75 4.32 4.37 1x66A13 LYS 63 HB2 0.04 -0.06 0.03 -0.04 1.87 1.84 1x66A13 LYS 63 HB3 0.03 0.06 0.05 -0.04 1.79 1.90 1x66A13 LYS 63 HG2 0.06 0.04 0.07 -0.04 1.46 1.58 1x66A13 LYS 63 HG3 0.05 -0.01 -0.29 -0.04 1.46 1.16 1x66A13 LYS 63 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1x66A13 LYS 63 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 1x66A13 LYS 63 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.87 1x66A13 LYS 63 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1x66A13 MET 64 H 0.12 0.11 -0.36 -0.55 8.47 7.79 1x66A13 MET 64 HA 0.06 -0.08 0.32 -0.75 4.52 4.06 1x66A13 MET 64 HB2 0.16 0.17 -0.03 -0.04 2.15 2.40 1x66A13 MET 64 HB3 -0.30 -0.08 -0.08 -0.04 2.03 1.53 1x66A13 MET 64 HG2 0.00 0.02 0.10 -0.04 2.63 2.71 1x66A13 MET 64 HG3 -0.03 0.05 0.09 -0.04 2.56 2.62 1x66A13 MET 64 HE3 -0.86 -0.01 -0.30 -0.04 2.10 0.89 1x66A13 ASN 65 H 0.13 -0.03 0.17 -0.55 8.53 8.25 1x66A13 ASN 65 HA 0.20 0.37 0.87 -0.75 4.76 5.45 1x66A13 ASN 65 HB2 0.10 -0.18 0.17 -0.04 2.88 2.92 1x66A13 ASN 65 HB3 0.09 0.22 0.06 -0.04 2.79 3.12 1x66A13 ASN 65 HD21 0.07 0.26 -0.03 -0.04 7.03 7.29 1x66A13 ASN 65 HD22 0.05 -0.00 0.02 -0.04 7.74 7.77 1x66A13 LYS 66 H 0.12 0.25 0.14 -0.55 8.42 8.37 1x66A13 LYS 66 HA 0.15 0.13 0.33 -0.75 4.32 4.19 1x66A13 LYS 66 HB2 0.06 0.08 0.13 -0.04 1.87 2.09 1x66A13 LYS 66 HB3 0.06 -0.02 0.07 -0.04 1.79 1.86 1x66A13 LYS 66 HG2 0.04 0.01 -0.05 -0.04 1.46 1.41 1x66A13 LYS 66 HG3 0.06 -0.02 0.05 -0.04 1.46 1.51 1x66A13 LYS 66 HD2 0.01 0.04 -0.08 -0.04 1.69 1.62 1x66A13 LYS 66 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1x66A13 LYS 66 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 1x66A13 LYS 66 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1x66A13 GLU 67 H 0.09 0.07 -0.27 -0.55 8.60 7.94 1x66A13 GLU 67 HA 0.05 0.14 0.47 -0.75 4.29 4.20 1x66A13 GLU 67 HB2 0.05 -0.06 0.11 -0.04 2.09 2.15 1x66A13 GLU 67 HB3 0.03 0.09 -0.04 -0.04 1.99 2.03 1x66A13 GLU 67 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1x66A13 GLU 67 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1x66A13 ASP 68 H 0.07 0.04 -0.05 -0.55 8.40 7.91 1x66A13 ASP 68 HA -0.02 0.09 0.35 -0.75 4.63 4.29 1x66A13 ASP 68 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1x66A13 ASP 68 HB3 -0.01 0.09 0.09 -0.04 2.70 2.83 1x66A13 PHE 69 H 0.21 0.39 -0.60 -0.55 8.34 7.78 1x66A13 PHE 69 HA 0.13 0.10 0.56 -0.75 4.62 4.66 1x66A13 PHE 69 HB2 0.10 0.14 -0.01 -0.04 3.15 3.34 1x66A13 PHE 69 HB3 0.11 -0.04 -0.08 -0.04 3.06 3.01 1x66A13 PHE 69 HD2 0.24 -0.02 -0.23 -0.04 7.28 7.23 1x66A13 PHE 69 HE2 0.10 0.09 -0.13 -0.04 7.38 7.39 1x66A13 PHE 69 HZ 0.33 0.07 -0.06 -0.04 7.32 7.62 1x66A13 LEU 70 H 0.13 0.36 -0.11 -0.55 8.37 8.20 1x66A13 LEU 70 HA 0.08 0.30 0.54 -0.75 4.35 4.51 1x66A13 LEU 70 HB2 0.05 0.08 0.33 -0.04 1.64 2.06 1x66A13 LEU 70 HB3 0.03 -0.07 0.06 -0.04 1.64 1.61 1x66A13 LEU 70 HG 0.07 0.06 0.08 -0.04 1.64 1.81 1x66A13 LEU 70 HD13 0.04 -0.05 -0.03 -0.04 0.93 0.85 1x66A13 LEU 70 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1x66A13 ARG 71 H -0.09 0.26 -0.55 -0.55 8.46 7.53 1x66A13 ARG 71 HA -0.09 0.08 0.51 -0.75 4.34 4.09 1x66A13 ARG 71 HB2 -0.33 0.14 0.02 -0.04 1.90 1.69 1x66A13 ARG 71 HB3 -0.17 -0.05 0.12 -0.04 1.80 1.67 1x66A13 ARG 71 HG2 -0.04 -0.03 -0.06 -0.04 1.67 1.50 1x66A13 ARG 71 HG3 -0.05 0.18 -0.06 -0.04 1.67 1.71 1x66A13 ARG 71 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1x66A13 ARG 71 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 1x66A13 ALA 72 H -0.13 0.22 -0.62 -0.55 8.40 7.32 1x66A13 ALA 72 HA -0.20 0.13 0.88 -0.75 4.34 4.39 1x66A13 ALA 72 HB3 -0.43 0.02 0.02 -0.04 1.41 0.98 1x66A13 THR 73 H 0.10 0.69 0.29 -0.55 8.28 8.81 1x66A13 THR 73 HA 0.09 0.17 1.03 -0.75 4.39 4.92 1x66A13 THR 73 HB 0.22 -0.04 -0.09 -0.04 4.32 4.37 1x66A13 THR 73 HG23 0.20 0.02 -0.16 -0.04 1.22 1.24 1x66A13 THR 74 H 0.06 0.16 0.11 -0.55 8.28 8.06 1x66A13 THR 74 HA 0.04 0.18 0.45 -0.75 4.39 4.30 1x66A13 THR 74 HB 0.03 0.17 0.17 -0.04 4.32 4.65 1x66A13 THR 74 HG23 0.07 0.01 0.04 -0.04 1.22 1.30 1x66A13 LEU 75 H 0.05 0.18 0.20 -0.55 8.37 8.26 1x66A13 LEU 75 HA 0.04 0.15 0.43 -0.75 4.35 4.22 1x66A13 LEU 75 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 1x66A13 LEU 75 HB3 0.05 -0.05 0.21 -0.04 1.64 1.81 1x66A13 LEU 75 HG 0.02 0.01 -0.31 -0.04 1.64 1.32 1x66A13 LEU 75 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1x66A13 LEU 75 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1x66A13 TYR 76 H 0.14 0.11 -0.03 -0.55 8.29 7.96 1x66A13 TYR 76 HA -0.03 0.10 0.36 -0.75 4.56 4.23 1x66A13 TYR 76 HB2 -0.02 0.03 0.12 -0.04 3.06 3.14 1x66A13 TYR 76 HB3 -0.02 -0.05 0.08 -0.04 2.98 2.94 1x66A13 TYR 76 HD2 -0.04 -0.03 -0.19 -0.04 7.15 6.85 1x66A13 TYR 76 HE2 -0.05 0.06 -0.03 -0.04 6.85 6.79 1x66A13 ASN 77 H 0.17 0.05 -0.33 -0.55 8.53 7.88 1x66A13 ASN 77 HA 0.08 0.10 0.39 -0.75 4.76 4.57 1x66A13 ASN 77 HB2 0.07 0.07 -0.00 -0.04 2.88 2.97 1x66A13 ASN 77 HB3 0.02 0.01 -0.04 -0.04 2.79 2.74 1x66A13 ASN 77 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.92 1x66A13 ASN 77 HD22 0.01 -0.06 0.12 -0.04 7.74 7.77 1x66A13 THR 78 H 0.03 0.50 -0.34 -0.55 8.28 7.91 1x66A13 THR 78 HA -0.08 -0.02 0.31 -0.75 4.39 3.86 1x66A13 THR 78 HB 0.01 0.12 0.17 -0.04 4.32 4.58 1x66A13 THR 78 HG23 0.04 0.01 -0.04 -0.04 1.22 1.18 1x66A13 GLU 79 H -0.09 0.54 -0.22 -0.55 8.60 8.29 1x66A13 GLU 79 HA -0.08 0.00 0.41 -0.75 4.29 3.87 1x66A13 GLU 79 HB2 -0.23 0.19 0.15 -0.04 2.09 2.15 1x66A13 GLU 79 HB3 -0.16 -0.02 0.00 -0.04 1.99 1.77 1x66A13 GLU 79 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.19 1x66A13 GLU 79 HG3 -0.08 0.05 -0.02 -0.04 2.34 2.25 1x66A13 VAL 80 H -0.18 0.33 -0.25 -0.55 8.24 7.59 1x66A13 VAL 80 HA -0.20 0.05 0.44 -0.75 4.13 3.67 1x66A13 VAL 80 HB -0.13 0.08 0.19 -0.04 2.12 2.21 1x66A13 VAL 80 HG13 -0.48 -0.01 -0.05 -0.04 0.97 0.39 1x66A13 VAL 80 HG23 -0.30 0.06 0.04 -0.04 0.95 0.71 1x66A13 LEU 81 H -0.10 0.63 0.00 -0.55 8.37 8.36 1x66A13 LEU 81 HA 0.21 0.01 0.38 -0.75 4.35 4.20 1x66A13 LEU 81 HB2 -0.34 0.04 0.10 -0.04 1.64 1.40 1x66A13 LEU 81 HB3 0.03 0.01 -0.03 -0.04 1.64 1.60 1x66A13 LEU 81 HG -0.12 0.19 0.02 -0.04 1.64 1.69 1x66A13 LEU 81 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1x66A13 LEU 81 HD23 -0.35 -0.01 -0.03 -0.04 0.89 0.46 1x66A13 LEU 82 H -0.17 0.55 -0.12 -0.55 8.37 8.08 1x66A13 LEU 82 HA -0.06 0.04 0.31 -0.75 4.35 3.90 1x66A13 LEU 82 HB2 -0.08 0.22 0.16 -0.04 1.64 1.89 1x66A13 LEU 82 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.49 1x66A13 LEU 82 HG -0.01 -0.12 -0.06 -0.04 1.64 1.40 1x66A13 LEU 82 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1x66A13 LEU 82 HD23 -0.42 0.04 -0.10 -0.04 0.89 0.37 1x66A13 SER 83 H -0.02 0.48 -0.30 -0.55 8.46 8.07 1x66A13 SER 83 HA 0.01 -0.01 0.40 -0.75 4.49 4.14 1x66A13 SER 83 HB2 -0.05 -0.03 0.15 -0.04 3.95 3.97 1x66A13 SER 83 HB3 -0.04 0.12 0.24 -0.04 3.93 4.21 1x66A13 HIS 84 H 0.18 0.72 -0.09 -0.55 8.41 8.67 1x66A13 HIS 84 HA 0.16 0.00 0.45 -0.75 4.63 4.49 1x66A13 HIS 84 HB2 0.19 0.10 0.14 -0.04 3.26 3.65 1x66A13 HIS 84 HB3 0.53 0.02 0.18 -0.04 3.20 3.88 1x66A13 HIS 84 HD2 0.89 0.01 -0.15 -0.04 6.97 7.67 1x66A13 HIS 84 HE1 0.70 -0.00 -0.02 -0.04 7.75 8.39 1x66A13 LEU 85 H 0.33 0.82 0.06 -0.55 8.37 9.03 1x66A13 LEU 85 HA -0.02 -0.03 0.40 -0.75 4.35 3.94 1x66A13 LEU 85 HB2 0.13 0.16 0.09 -0.04 1.64 1.99 1x66A13 LEU 85 HB3 0.01 0.07 -0.06 -0.04 1.64 1.62 1x66A13 LEU 85 HG -0.35 -0.08 0.03 -0.04 1.64 1.20 1x66A13 LEU 85 HD13 -0.43 -0.01 -0.07 -0.04 0.93 0.38 1x66A13 LEU 85 HD23 -0.06 0.04 -0.13 -0.04 0.89 0.71 1x66A13 SER 86 H 0.06 0.55 -0.39 -0.55 8.46 8.13 1x66A13 SER 86 HA -0.01 -0.03 0.34 -0.75 4.49 4.05 1x66A13 SER 86 HB2 0.02 0.10 0.13 -0.04 3.95 4.16 1x66A13 SER 86 HB3 0.04 0.23 0.15 -0.04 3.93 4.30 1x66A13 TYR 87 H 0.09 0.44 -0.51 -0.55 8.29 7.76 1x66A13 TYR 87 HA -0.06 0.09 0.64 -0.75 4.56 4.49 1x66A13 TYR 87 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 1x66A13 TYR 87 HB3 -0.12 0.16 0.21 -0.04 2.98 3.19 1x66A13 TYR 87 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.01 1x66A13 TYR 87 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1x66A13 LEU 88 H -0.03 0.43 0.13 -0.55 8.37 8.36 1x66A13 LEU 88 HA -0.33 0.01 0.36 -0.75 4.35 3.63 1x66A13 LEU 88 HB2 -0.20 -0.01 0.16 -0.04 1.64 1.55 1x66A13 LEU 88 HB3 -0.34 0.16 0.12 -0.04 1.64 1.55 1x66A13 LEU 88 HG 0.02 -0.03 0.07 -0.04 1.64 1.65 1x66A13 LEU 88 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.74 1x66A13 LEU 88 HD23 0.24 -0.02 -0.01 -0.04 0.89 1.06 1x66A13 ARG 89 H -0.18 0.56 -0.52 -0.55 8.46 7.76 1x66A13 ARG 89 HA -0.24 -0.07 0.49 -0.75 4.34 3.77 1x66A13 ARG 89 HB2 -0.11 0.23 0.05 -0.04 1.90 2.03 1x66A13 ARG 89 HB3 -0.11 -0.04 -0.07 -0.04 1.80 1.54 1x66A13 ARG 89 HG2 -0.15 -0.11 0.03 -0.04 1.67 1.41 1x66A13 ARG 89 HG3 -0.22 -0.06 -0.01 -0.04 1.67 1.34 1x66A13 ARG 89 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.14 1x66A13 ARG 89 HD3 -0.06 0.01 -0.20 -0.04 3.22 2.93 1x66A13 GLU 90 H -0.19 0.39 -0.27 -0.55 8.60 7.98 1x66A13 GLU 90 HA -0.12 0.07 0.75 -0.75 4.29 4.23 1x66A13 GLU 90 HB2 -0.11 0.12 0.21 -0.04 2.09 2.27 1x66A13 GLU 90 HB3 -0.08 -0.04 0.24 -0.04 1.99 2.06 1x66A13 GLU 90 HG2 -0.07 0.01 -0.03 -0.04 2.34 2.22 1x66A13 GLU 90 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.31 1x66A13 SER 91 H -0.26 0.28 -0.88 -0.55 8.46 7.06 1x66A13 SER 91 HA -0.25 0.19 0.83 -0.75 4.49 4.50 1x66A13 SER 91 HB2 -0.65 0.12 -0.08 -0.04 3.95 3.30 1x66A13 SER 91 HB3 -0.28 0.02 0.15 -0.04 3.93 3.78 1x66A13 SER 92 H -0.12 0.25 -0.33 -0.55 8.46 7.71 1x66A13 SER 92 HA -0.08 0.05 0.42 -0.75 4.49 4.12 1x66A13 SER 92 HB2 -0.10 0.04 0.17 -0.04 3.95 4.01 1x66A13 SER 92 HB3 -0.12 0.01 -0.26 -0.04 3.93 3.52 1x66A13 SER 93 H -0.09 0.16 0.06 -0.55 8.46 8.04 1x66A13 SER 93 HA -0.05 0.19 0.97 -0.75 4.49 4.85 1x66A13 SER 93 HB2 -0.06 0.04 0.07 -0.04 3.95 3.95 1x66A13 SER 93 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1x66A13 GLY 94 H -0.03 0.08 0.14 -0.55 8.43 8.07 1x66A13 GLY 94 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 1x66A13 GLY 94 HA3 -0.03 0.23 0.69 -0.51 4.01 4.38 1x66A13 PRO 95 HA -0.01 0.02 0.42 -0.51 4.44 4.35 1x66A13 PRO 95 HB2 -0.00 0.04 0.20 -0.04 2.28 2.48 1x66A13 PRO 95 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1x66A13 PRO 95 HG2 -0.01 0.09 0.15 -0.04 2.03 2.22 1x66A13 PRO 95 HG3 -0.01 0.02 0.12 -0.04 2.03 2.12 1x66A13 PRO 95 HD2 -0.02 0.18 0.21 -0.04 3.68 4.01 1x66A13 PRO 95 HD3 -0.02 0.07 0.18 -0.04 3.65 3.84 1x66A13 SER 96 H -0.02 0.39 0.13 -0.55 8.46 8.41 1x66A13 SER 96 HA -0.00 0.12 0.56 -0.75 4.49 4.41 1x66A13 SER 96 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.89 1x66A13 SER 96 HB3 -0.04 0.16 -0.28 -0.04 3.93 3.73 1x66A13 SER 97 H -0.01 0.16 -0.03 -0.55 8.46 8.04 1x66A13 SER 97 HA -0.01 0.17 0.92 -0.75 4.49 4.82 1x66A13 SER 97 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 1x66A13 SER 97 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 1x66A13 GLY 98 H -0.00 0.19 0.01 -0.55 8.43 8.08 1x66A13 GLY 98 HA2 0.01 0.17 0.47 -0.51 4.01 4.15 1x66A13 GLY 98 HA3 0.01 0.08 0.08 -0.51 4.01 3.68