============================================================================= 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 3.938 8.437 26.578 -99.200 -91.000 TRP6 27 1.020 4.645 6.625 25.245 -99.200 -91.000 HIS 31 0.900 0.886 12.565 25.740 -99.200 -91.000 TRP 35 1.040 5.204 5.384 21.338 -99.200 -91.000 TRP6 35 1.020 4.567 3.178 21.877 -99.200 -91.000 TRP 38 1.040 6.652 8.630 15.846 -99.200 -91.000 TRP6 38 1.020 8.068 7.627 17.446 -99.200 -91.000 TYR 43 0.840 9.878 2.471 15.066 -99.200 -91.000 PHE 52 1.000 -5.977 -5.443 22.969 -99.200 -91.000 PHE 53 1.000 -2.110 -1.125 22.153 -99.200 -91.000 PHE 69 1.000 2.380 -3.845 23.936 -99.200 -91.000 TYR 76 0.840 9.272 -6.415 11.855 -99.200 -91.000 HIS 84 0.900 10.407 3.952 20.732 -99.200 -91.000 TYR 87 0.840 16.366 5.294 25.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x66A3 GLY 1 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 1x66A3 GLY 1 HA3 -0.01 -0.11 0.21 -0.51 4.01 3.58 1x66A3 SER 2 H -0.01 0.07 0.08 -0.55 8.46 8.06 1x66A3 SER 2 HA -0.01 0.06 0.59 -0.75 4.49 4.37 1x66A3 SER 2 HB2 -0.01 0.00 0.12 -0.04 3.95 4.03 1x66A3 SER 2 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 1x66A3 SER 3 H -0.01 0.08 0.19 -0.55 8.46 8.18 1x66A3 SER 3 HA -0.01 0.18 0.46 -0.75 4.49 4.37 1x66A3 SER 3 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1x66A3 SER 3 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 1x66A3 GLY 4 H -0.01 -0.05 -0.06 -0.55 8.43 7.77 1x66A3 GLY 4 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 1x66A3 GLY 4 HA3 -0.01 0.12 0.37 -0.51 4.01 3.98 1x66A3 SER 5 H -0.00 0.14 0.09 -0.55 8.46 8.14 1x66A3 SER 5 HA -0.00 0.16 0.76 -0.75 4.49 4.65 1x66A3 SER 5 HB2 -0.00 0.01 -0.14 -0.04 3.95 3.78 1x66A3 SER 5 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 1x66A3 SER 6 H -0.00 0.12 0.13 -0.55 8.46 8.16 1x66A3 SER 6 HA 0.00 0.20 0.95 -0.75 4.49 4.89 1x66A3 SER 6 HB2 0.00 0.03 -0.03 -0.04 3.95 3.91 1x66A3 SER 6 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 1x66A3 GLY 7 H -0.00 0.02 0.04 -0.55 8.43 7.94 1x66A3 GLY 7 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.80 1x66A3 GLY 7 HA3 0.00 0.15 0.68 -0.51 4.01 4.33 1x66A3 PRO 8 HA 0.00 0.09 0.43 -0.51 4.44 4.45 1x66A3 PRO 8 HB2 0.00 0.16 -0.01 -0.04 2.28 2.39 1x66A3 PRO 8 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1x66A3 PRO 8 HG2 0.00 0.03 -0.08 -0.04 2.03 1.95 1x66A3 PRO 8 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1x66A3 PRO 8 HD2 0.00 -0.01 -0.14 -0.04 3.68 3.49 1x66A3 PRO 8 HD3 0.00 0.15 0.04 -0.04 3.65 3.80 1x66A3 PRO 9 HA 0.00 0.02 0.46 -0.51 4.44 4.41 1x66A3 PRO 9 HB2 0.00 0.17 -0.08 -0.04 2.28 2.33 1x66A3 PRO 9 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1x66A3 PRO 9 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 1x66A3 PRO 9 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1x66A3 PRO 9 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1x66A3 PRO 9 HD3 0.00 0.14 0.20 -0.04 3.65 3.94 1x66A3 ASN 10 H -0.00 0.11 0.17 -0.55 8.53 8.26 1x66A3 ASN 10 HA 0.00 0.05 0.35 -0.75 4.76 4.42 1x66A3 ASN 10 HB2 -0.00 -0.05 0.22 -0.04 2.88 3.01 1x66A3 ASN 10 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 1x66A3 ASN 10 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 1x66A3 ASN 10 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1x66A3 MET 11 H 0.01 0.07 0.02 -0.55 8.47 8.02 1x66A3 MET 11 HA 0.01 0.13 0.72 -0.75 4.52 4.62 1x66A3 MET 11 HB2 0.03 -0.01 -0.04 -0.04 2.15 2.08 1x66A3 MET 11 HB3 0.03 -0.01 -0.02 -0.04 2.03 1.99 1x66A3 MET 11 HG2 0.01 0.19 -0.22 -0.04 2.63 2.57 1x66A3 MET 11 HG3 0.02 -0.07 0.06 -0.04 2.56 2.52 1x66A3 MET 11 HE3 -0.03 -0.05 -0.11 -0.04 2.10 1.87 1x66A3 THR 12 H 0.01 0.09 0.13 -0.55 8.28 7.97 1x66A3 THR 12 HA 0.00 0.13 0.58 -0.75 4.39 4.35 1x66A3 THR 12 HB -0.00 0.00 0.02 -0.04 4.32 4.30 1x66A3 THR 12 HG23 0.00 0.02 0.00 -0.04 1.22 1.20 1x66A3 THR 13 H -0.00 0.33 0.24 -0.55 8.28 8.30 1x66A3 THR 13 HA -0.01 0.04 0.37 -0.75 4.39 4.03 1x66A3 THR 13 HB -0.01 0.40 -0.09 -0.04 4.32 4.58 1x66A3 THR 13 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 1x66A3 ASN 14 H -0.01 0.08 0.07 -0.55 8.53 8.13 1x66A3 ASN 14 HA -0.00 0.27 0.95 -0.75 4.76 5.23 1x66A3 ASN 14 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.90 1x66A3 ASN 14 HB3 -0.00 0.06 0.02 -0.04 2.79 2.82 1x66A3 ASN 14 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1x66A3 ASN 14 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1x66A3 GLU 15 H -0.00 0.07 0.03 -0.55 8.60 8.15 1x66A3 GLU 15 HA 0.00 0.24 0.74 -0.75 4.29 4.52 1x66A3 GLU 15 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 1x66A3 GLU 15 HB3 0.00 0.03 0.07 -0.04 1.99 2.04 1x66A3 GLU 15 HG2 0.01 0.05 0.12 -0.04 2.34 2.48 1x66A3 GLU 15 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 1x66A3 ARG 16 H 0.01 0.08 -0.75 -0.55 8.46 7.24 1x66A3 ARG 16 HA 0.02 0.00 0.22 -0.75 4.34 3.84 1x66A3 ARG 16 HB2 0.02 0.03 -0.44 -0.04 1.90 1.47 1x66A3 ARG 16 HB3 0.04 0.03 0.15 -0.04 1.80 1.98 1x66A3 ARG 16 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 1x66A3 ARG 16 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 1x66A3 ARG 16 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 1x66A3 ARG 16 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1x66A3 ARG 17 H 0.00 0.17 0.04 -0.55 8.46 8.11 1x66A3 ARG 17 HA -0.00 0.14 0.36 -0.75 4.34 4.08 1x66A3 ARG 17 HB2 -0.07 -0.05 0.14 -0.04 1.90 1.87 1x66A3 ARG 17 HB3 -0.01 0.31 -0.15 -0.04 1.80 1.91 1x66A3 ARG 17 HG2 -0.04 -0.08 -0.33 -0.04 1.67 1.18 1x66A3 ARG 17 HG3 -0.04 0.06 -0.17 -0.04 1.67 1.48 1x66A3 ARG 17 HD2 -0.00 0.36 -0.49 -0.04 3.22 3.04 1x66A3 ARG 17 HD3 -0.01 -0.33 -0.57 -0.04 3.22 2.28 1x66A3 VAL 18 H -0.25 0.26 0.14 -0.55 8.24 7.84 1x66A3 VAL 18 HA -0.18 0.20 0.85 -0.75 4.13 4.25 1x66A3 VAL 18 HB -0.72 0.03 -0.05 -0.04 2.12 1.34 1x66A3 VAL 18 HG13 -0.28 -0.01 -0.15 -0.04 0.97 0.49 1x66A3 VAL 18 HG23 -0.74 0.06 -0.30 -0.04 0.95 -0.07 1x66A3 ILE 19 H -0.13 0.18 0.03 -0.55 8.25 7.78 1x66A3 ILE 19 HA -0.11 0.23 0.95 -0.75 4.18 4.50 1x66A3 ILE 19 HB -0.01 -0.02 0.19 -0.04 1.89 2.01 1x66A3 ILE 19 HG12 -0.05 0.09 -0.20 -0.04 1.49 1.30 1x66A3 ILE 19 HG13 -0.06 -0.07 -0.26 -0.04 1.21 0.78 1x66A3 ILE 19 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1x66A3 ILE 19 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 1x66A3 VAL 20 H -0.18 0.30 -0.00 -0.55 8.24 7.81 1x66A3 VAL 20 HA -0.51 0.14 0.85 -0.75 4.13 3.84 1x66A3 VAL 20 HB -0.48 0.14 -0.01 -0.04 2.12 1.72 1x66A3 VAL 20 HG13 -0.80 -0.01 -0.18 -0.04 0.97 -0.07 1x66A3 VAL 20 HG23 -0.26 -0.00 -0.11 -0.04 0.95 0.54 1x66A3 PRO 21 HA 0.03 0.05 0.39 -0.51 4.44 4.39 1x66A3 PRO 21 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.24 1x66A3 PRO 21 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 1x66A3 PRO 21 HG2 0.32 0.15 -0.22 -0.04 2.03 2.24 1x66A3 PRO 21 HG3 0.19 0.14 -0.04 -0.04 2.03 2.27 1x66A3 PRO 21 HD2 -0.19 0.03 0.13 -0.04 3.68 3.61 1x66A3 PRO 21 HD3 -0.16 0.11 0.14 -0.04 3.65 3.71 1x66A3 ALA 22 H -0.01 0.04 0.11 -0.55 8.40 8.00 1x66A3 ALA 22 HA -0.01 0.09 0.39 -0.75 4.34 4.05 1x66A3 ALA 22 HB3 -0.08 -0.01 0.15 -0.04 1.41 1.43 1x66A3 ASP 23 H -0.14 -0.03 0.02 -0.55 8.40 7.71 1x66A3 ASP 23 HA -0.33 0.47 0.38 -0.75 4.63 4.40 1x66A3 ASP 23 HB2 -0.16 -0.06 0.10 -0.04 2.71 2.54 1x66A3 ASP 23 HB3 -0.23 -0.21 -0.08 -0.04 2.70 2.14 1x66A3 PRO 24 HA -3.28 0.12 0.35 -0.51 4.44 1.12 1x66A3 PRO 24 HB2 -0.90 0.03 -0.06 -0.04 2.28 1.31 1x66A3 PRO 24 HB3 -1.74 0.06 0.04 -0.04 2.02 0.33 1x66A3 PRO 24 HG2 -0.44 0.00 0.05 -0.04 2.03 1.60 1x66A3 PRO 24 HG3 -0.49 0.13 0.01 -0.04 2.03 1.65 1x66A3 PRO 24 HD2 -0.40 0.13 0.09 -0.04 3.68 3.46 1x66A3 PRO 24 HD3 -0.52 0.18 -0.23 -0.04 3.65 3.04 1x66A3 THR 25 H -0.42 0.23 -0.20 -0.55 8.28 7.35 1x66A3 THR 25 HA -0.15 0.06 0.11 -0.75 4.39 3.66 1x66A3 THR 25 HB -0.09 -0.01 0.00 -0.04 4.32 4.18 1x66A3 THR 25 HG23 -0.14 0.03 0.01 -0.04 1.22 1.08 1x66A3 LEU 26 H -0.30 0.25 -0.87 -0.55 8.37 6.91 1x66A3 LEU 26 HA 0.02 0.11 0.53 -0.75 4.35 4.26 1x66A3 LEU 26 HB2 -0.01 0.18 -0.06 -0.04 1.64 1.70 1x66A3 LEU 26 HB3 0.05 -0.05 0.11 -0.04 1.64 1.71 1x66A3 LEU 26 HG -0.12 -0.04 -0.13 -0.04 1.64 1.30 1x66A3 LEU 26 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 1x66A3 LEU 26 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 1x66A3 TRP 27 H 0.02 0.50 -0.50 -0.55 7.97 7.45 1x66A3 TRP 27 HA 0.24 0.03 0.72 -0.75 4.62 4.85 1x66A3 TRP 27 HB2 -0.00 0.15 0.24 -0.04 3.23 3.58 1x66A3 TRP 27 HB3 0.12 -0.17 0.02 -0.04 3.23 3.15 1x66A3 TRP 27 HD1 -0.17 -0.04 -0.29 -0.04 7.22 6.68 1x66A3 TRP 27 HE1 -0.23 0.32 -0.22 -0.04 10.20 10.03 1x66A3 TRP 27 HE3 -0.19 -0.03 -0.04 -0.04 7.59 7.28 1x66A3 TRP 27 HZ2 -0.32 0.12 -0.10 -0.04 7.44 7.10 1x66A3 TRP 27 HZ3 -2.05 0.01 -0.08 -0.04 7.13 4.97 1x66A3 TRP 27 HH2 -1.88 -0.00 -0.08 -0.04 7.19 5.19 1x66A3 THR 28 H 0.38 0.13 0.26 -0.55 8.28 8.50 1x66A3 THR 28 HA 0.11 0.21 0.55 -0.75 4.39 4.51 1x66A3 THR 28 HB 0.00 0.00 0.24 -0.04 4.32 4.52 1x66A3 THR 28 HG23 0.02 0.07 0.11 -0.04 1.22 1.39 1x66A3 GLN 29 H 0.04 0.22 0.16 -0.55 8.47 8.35 1x66A3 GLN 29 HA 0.10 0.13 0.14 -0.75 4.36 3.98 1x66A3 GLN 29 HB2 0.03 -0.04 0.14 -0.04 2.15 2.24 1x66A3 GLN 29 HB3 0.03 0.09 -0.05 -0.04 2.02 2.05 1x66A3 GLN 29 HG2 0.06 -0.01 -0.11 -0.04 2.40 2.30 1x66A3 GLN 29 HG3 0.05 -0.05 -0.09 -0.04 2.39 2.26 1x66A3 GLN 29 HE21 0.02 -0.07 0.04 -0.04 6.97 6.92 1x66A3 GLN 29 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1x66A3 GLU 30 H -0.01 -0.11 -0.47 -0.55 8.60 7.46 1x66A3 GLU 30 HA 0.03 0.30 0.75 -0.75 4.29 4.61 1x66A3 GLU 30 HB2 -0.04 0.04 0.03 -0.04 2.09 2.08 1x66A3 GLU 30 HB3 -0.14 -0.06 0.08 -0.04 1.99 1.82 1x66A3 GLU 30 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.24 1x66A3 GLU 30 HG3 -0.02 -0.05 -0.07 -0.04 2.34 2.16 1x66A3 HIS 31 H -0.06 -0.04 -0.04 -0.55 8.41 7.73 1x66A3 HIS 31 HA -0.14 0.08 0.41 -0.75 4.63 4.22 1x66A3 HIS 31 HB2 0.07 -0.14 0.25 -0.04 3.26 3.40 1x66A3 HIS 31 HB3 -0.48 0.13 0.03 -0.04 3.20 2.83 1x66A3 HIS 31 HD2 -0.14 -0.03 0.07 -0.04 6.97 6.82 1x66A3 HIS 31 HE1 0.04 0.05 0.11 -0.04 7.75 7.91 1x66A3 VAL 32 H 0.22 0.42 -0.25 -0.55 8.24 8.09 1x66A3 VAL 32 HA 0.33 0.01 0.26 -0.75 4.13 3.97 1x66A3 VAL 32 HB 0.26 0.09 -0.11 -0.04 2.12 2.32 1x66A3 VAL 32 HG13 0.41 -0.03 -0.06 -0.04 0.97 1.25 1x66A3 VAL 32 HG23 0.38 0.01 -0.17 -0.04 0.95 1.13 1x66A3 ARG 33 H 0.13 0.17 -0.80 -0.55 8.46 7.42 1x66A3 ARG 33 HA 0.15 0.08 0.51 -0.75 4.34 4.34 1x66A3 ARG 33 HB2 0.07 0.10 0.16 -0.04 1.90 2.19 1x66A3 ARG 33 HB3 0.09 -0.09 0.03 -0.04 1.80 1.79 1x66A3 ARG 33 HG2 0.16 0.19 0.00 -0.04 1.67 1.99 1x66A3 ARG 33 HG3 0.12 0.14 0.09 -0.04 1.67 1.98 1x66A3 ARG 33 HD2 0.07 -0.14 0.07 -0.04 3.22 3.18 1x66A3 ARG 33 HD3 0.09 -0.02 0.20 -0.04 3.22 3.45 1x66A3 GLN 34 H 0.05 0.52 0.09 -0.55 8.47 8.58 1x66A3 GLN 34 HA 0.03 0.03 0.44 -0.75 4.36 4.10 1x66A3 GLN 34 HB2 0.01 0.04 0.21 -0.04 2.15 2.37 1x66A3 GLN 34 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 1x66A3 GLN 34 HG2 0.01 -0.03 0.08 -0.04 2.40 2.42 1x66A3 GLN 34 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1x66A3 GLN 34 HE21 -0.00 -0.04 0.07 -0.04 6.97 6.96 1x66A3 GLN 34 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.68 1x66A3 TRP 35 H 0.01 0.74 0.00 -0.55 7.97 8.17 1x66A3 TRP 35 HA -0.09 -0.00 0.30 -0.75 4.62 4.08 1x66A3 TRP 35 HB2 -1.00 -0.02 0.00 -0.04 3.23 2.17 1x66A3 TRP 35 HB3 -0.53 0.10 -0.02 -0.04 3.23 2.73 1x66A3 TRP 35 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.19 1x66A3 TRP 35 HE1 0.46 0.01 -0.06 -0.04 10.20 10.57 1x66A3 TRP 35 HE3 0.12 0.13 -0.11 -0.04 7.59 7.69 1x66A3 TRP 35 HZ2 0.31 -0.01 -0.02 -0.04 7.44 7.68 1x66A3 TRP 35 HZ3 0.16 0.03 -0.09 -0.04 7.13 7.18 1x66A3 TRP 35 HH2 0.11 -0.01 -0.07 -0.04 7.19 7.17 1x66A3 LEU 36 H 0.11 0.29 -0.67 -0.55 8.37 7.55 1x66A3 LEU 36 HA -0.61 0.01 0.37 -0.75 4.35 3.36 1x66A3 LEU 36 HB2 0.05 0.37 0.20 -0.04 1.64 2.21 1x66A3 LEU 36 HB3 -0.02 0.00 0.09 -0.04 1.64 1.67 1x66A3 LEU 36 HG -0.19 -0.10 -0.11 -0.04 1.64 1.20 1x66A3 LEU 36 HD13 -0.42 0.02 -0.05 -0.04 0.93 0.44 1x66A3 LEU 36 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1x66A3 GLU 37 H -0.02 0.58 0.01 -0.55 8.60 8.62 1x66A3 GLU 37 HA -0.06 -0.01 0.33 -0.75 4.29 3.79 1x66A3 GLU 37 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 1x66A3 GLU 37 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1x66A3 GLU 37 HG2 0.01 -0.08 0.06 -0.04 2.34 2.28 1x66A3 GLU 37 HG3 0.03 0.16 0.04 -0.04 2.34 2.52 1x66A3 TRP 38 H 0.03 0.37 -0.74 -0.55 7.97 7.08 1x66A3 TRP 38 HA -0.17 0.04 0.40 -0.75 4.62 4.13 1x66A3 TRP 38 HB2 -0.14 -0.00 -0.05 -0.04 3.23 3.00 1x66A3 TRP 38 HB3 -0.30 0.17 0.14 -0.04 3.23 3.20 1x66A3 TRP 38 HD1 -0.12 0.00 -0.16 -0.04 7.22 6.90 1x66A3 TRP 38 HE1 -0.10 0.03 -0.11 -0.04 10.20 9.98 1x66A3 TRP 38 HE3 -0.45 0.13 0.05 -0.04 7.59 7.28 1x66A3 TRP 38 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.37 1x66A3 TRP 38 HZ3 0.16 0.01 -0.04 -0.04 7.13 7.22 1x66A3 TRP 38 HH2 0.34 0.01 -0.04 -0.04 7.19 7.46 1x66A3 ALA 39 H -0.43 0.65 0.08 -0.55 8.40 8.16 1x66A3 ALA 39 HA -1.53 0.00 0.34 -0.75 4.34 2.40 1x66A3 ALA 39 HB3 -0.60 0.03 0.08 -0.04 1.41 0.88 1x66A3 ILE 40 H -0.34 0.43 -0.64 -0.55 8.25 7.15 1x66A3 ILE 40 HA -0.16 -0.04 0.45 -0.75 4.18 3.69 1x66A3 ILE 40 HB -0.13 0.14 0.08 -0.04 1.89 1.94 1x66A3 ILE 40 HG12 -0.10 -0.11 -0.12 -0.04 1.49 1.12 1x66A3 ILE 40 HG13 -0.21 0.12 -0.05 -0.04 1.21 1.03 1x66A3 ILE 40 HG23 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1x66A3 ILE 40 HD13 -0.07 -0.04 -0.32 -0.04 0.88 0.40 1x66A3 LYS 41 H -0.22 0.52 -0.00 -0.55 8.42 8.16 1x66A3 LYS 41 HA -0.13 0.07 0.55 -0.75 4.32 4.06 1x66A3 LYS 41 HB2 -0.08 -0.04 0.17 -0.04 1.87 1.88 1x66A3 LYS 41 HB3 -0.08 -0.03 0.17 -0.04 1.79 1.81 1x66A3 LYS 41 HG2 -0.14 0.23 0.33 -0.04 1.46 1.84 1x66A3 LYS 41 HG3 -0.12 -0.02 -0.17 -0.04 1.46 1.11 1x66A3 LYS 41 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.59 1x66A3 LYS 41 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 1x66A3 LYS 41 HE2 0.06 -0.06 -0.08 -0.04 2.99 2.87 1x66A3 LYS 41 HE3 0.15 0.00 -0.11 -0.04 2.99 2.99 1x66A3 GLU 42 H -0.53 0.15 -0.71 -0.55 8.60 6.96 1x66A3 GLU 42 HA -0.38 0.16 0.79 -0.75 4.29 4.11 1x66A3 GLU 42 HB2 -1.21 0.02 -0.10 -0.04 2.09 0.76 1x66A3 GLU 42 HB3 -1.66 -0.06 0.06 -0.04 1.99 0.29 1x66A3 GLU 42 HG2 -1.27 -0.05 -0.10 -0.04 2.34 0.88 1x66A3 GLU 42 HG3 -0.71 0.01 -0.19 -0.04 2.34 1.42 1x66A3 TYR 43 H -0.62 0.65 0.09 -0.55 8.29 7.86 1x66A3 TYR 43 HA -0.14 0.13 0.64 -0.75 4.56 4.44 1x66A3 TYR 43 HB2 -0.18 0.03 0.06 -0.04 3.06 2.93 1x66A3 TYR 43 HB3 -0.08 -0.05 0.13 -0.04 2.98 2.94 1x66A3 TYR 43 HD2 -0.27 0.04 -0.01 -0.04 7.15 6.87 1x66A3 TYR 43 HE2 -0.39 -0.02 -0.03 -0.04 6.85 6.37 1x66A3 SER 44 H -0.15 0.06 -0.74 -0.55 8.46 7.08 1x66A3 SER 44 HA -0.08 0.09 0.30 -0.75 4.49 4.05 1x66A3 SER 44 HB2 -0.03 0.09 -0.15 -0.04 3.95 3.82 1x66A3 SER 44 HB3 -0.06 -0.06 0.13 -0.04 3.93 3.90 1x66A3 LEU 45 H -0.08 0.57 0.17 -0.55 8.37 8.48 1x66A3 LEU 45 HA -0.03 0.13 0.73 -0.75 4.35 4.42 1x66A3 LEU 45 HB2 -0.06 -0.07 0.03 -0.04 1.64 1.49 1x66A3 LEU 45 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.53 1x66A3 LEU 45 HG -0.02 0.14 -0.07 -0.04 1.64 1.65 1x66A3 LEU 45 HD13 -0.06 -0.04 -0.16 -0.04 0.93 0.63 1x66A3 LEU 45 HD23 0.10 0.05 -0.17 -0.04 0.89 0.83 1x66A3 MET 46 H -0.04 0.18 0.20 -0.55 8.47 8.27 1x66A3 MET 46 HA -0.03 0.16 0.75 -0.75 4.52 4.65 1x66A3 MET 46 HB2 -0.05 -0.01 -0.02 -0.04 2.15 2.03 1x66A3 MET 46 HB3 -0.03 -0.06 0.10 -0.04 2.03 2.00 1x66A3 MET 46 HG2 -0.04 0.27 -0.31 -0.04 2.63 2.50 1x66A3 MET 46 HG3 -0.06 0.07 -0.37 -0.04 2.56 2.15 1x66A3 MET 46 HE3 -0.04 0.02 -0.07 -0.04 2.10 1.97 1x66A3 GLU 47 H -0.01 0.21 0.16 -0.55 8.60 8.42 1x66A3 GLU 47 HA 0.01 0.06 0.33 -0.75 4.29 3.93 1x66A3 GLU 47 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 1x66A3 GLU 47 HB3 0.01 0.01 0.20 -0.04 1.99 2.17 1x66A3 GLU 47 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.19 1x66A3 GLU 47 HG3 -0.02 0.02 -0.22 -0.04 2.34 2.08 1x66A3 ILE 48 H 0.02 0.03 -0.29 -0.55 8.25 7.46 1x66A3 ILE 48 HA 0.06 0.20 0.89 -0.75 4.18 4.58 1x66A3 ILE 48 HB 0.02 -0.00 -0.16 -0.04 1.89 1.71 1x66A3 ILE 48 HG12 0.10 -0.03 -0.39 -0.04 1.49 1.14 1x66A3 ILE 48 HG13 0.13 0.02 -0.12 -0.04 1.21 1.21 1x66A3 ILE 48 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1x66A3 ILE 48 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 1x66A3 ASP 49 H 0.12 0.62 0.11 -0.55 8.40 8.70 1x66A3 ASP 49 HA 0.11 0.08 0.79 -0.75 4.63 4.85 1x66A3 ASP 49 HB2 0.08 0.22 0.18 -0.04 2.71 3.14 1x66A3 ASP 49 HB3 0.13 -0.06 0.30 -0.04 2.70 3.04 1x66A3 THR 50 H 0.13 0.34 0.08 -0.55 8.28 8.27 1x66A3 THR 50 HA 0.34 0.13 0.33 -0.75 4.39 4.43 1x66A3 THR 50 HB 0.13 0.05 -0.01 -0.04 4.32 4.45 1x66A3 THR 50 HG23 0.06 0.03 -0.07 -0.04 1.22 1.21 1x66A3 SER 51 H 0.14 0.10 -0.18 -0.55 8.46 7.97 1x66A3 SER 51 HA 0.09 0.09 0.35 -0.75 4.49 4.26 1x66A3 SER 51 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 1x66A3 SER 51 HB3 0.09 -0.02 0.06 -0.04 3.93 4.01 1x66A3 PHE 52 H 0.23 0.22 -0.54 -0.55 8.34 7.69 1x66A3 PHE 52 HA -0.17 0.04 0.34 -0.75 4.62 4.08 1x66A3 PHE 52 HB2 -0.14 0.02 0.11 -0.04 3.15 3.10 1x66A3 PHE 52 HB3 -0.88 0.05 -0.06 -0.04 3.06 2.14 1x66A3 PHE 52 HD2 -0.50 -0.02 -0.03 -0.04 7.28 6.69 1x66A3 PHE 52 HE2 -0.16 -0.02 0.00 -0.04 7.38 7.16 1x66A3 PHE 52 HZ -0.10 -0.06 0.00 -0.04 7.32 7.12 1x66A3 PHE 53 H 0.29 0.46 -0.60 -0.55 8.34 7.95 1x66A3 PHE 53 HA 0.12 0.13 0.84 -0.75 4.62 4.95 1x66A3 PHE 53 HB2 0.19 0.07 0.00 -0.04 3.15 3.37 1x66A3 PHE 53 HB3 0.22 -0.00 0.05 -0.04 3.06 3.29 1x66A3 PHE 53 HD2 0.21 0.02 -0.06 -0.04 7.28 7.42 1x66A3 PHE 53 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 1x66A3 PHE 53 HZ 0.14 -0.01 -0.06 -0.04 7.32 7.34 1x66A3 GLN 54 H 0.08 0.55 -0.28 -0.55 8.47 8.28 1x66A3 GLN 54 HA 0.11 0.06 0.40 -0.75 4.36 4.17 1x66A3 GLN 54 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 1x66A3 GLN 54 HB3 0.06 -0.05 0.20 -0.04 2.02 2.19 1x66A3 GLN 54 HG2 -0.02 0.20 0.09 -0.04 2.40 2.62 1x66A3 GLN 54 HG3 0.00 -0.02 -0.24 -0.04 2.39 2.09 1x66A3 GLN 54 HE21 -0.06 0.05 -0.02 -0.04 6.97 6.89 1x66A3 GLN 54 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 1x66A3 ASN 55 H 0.03 0.12 -0.37 -0.55 8.53 7.77 1x66A3 ASN 55 HA 0.05 0.22 0.71 -0.75 4.76 4.99 1x66A3 ASN 55 HB2 0.01 -0.05 0.17 -0.04 2.88 2.97 1x66A3 ASN 55 HB3 0.01 0.05 -0.07 -0.04 2.79 2.75 1x66A3 ASN 55 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 1x66A3 ASN 55 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 1x66A3 MET 56 H 0.14 0.31 -0.39 -0.55 8.47 7.98 1x66A3 MET 56 HA 0.07 0.09 0.71 -0.75 4.52 4.63 1x66A3 MET 56 HB2 0.07 0.11 0.09 -0.04 2.15 2.38 1x66A3 MET 56 HB3 0.35 0.02 0.12 -0.04 2.03 2.48 1x66A3 MET 56 HG2 0.34 -0.02 -0.27 -0.04 2.63 2.65 1x66A3 MET 56 HG3 0.14 -0.05 -0.34 -0.04 2.56 2.27 1x66A3 MET 56 HE3 -0.13 0.02 -0.05 -0.04 2.10 1.90 1x66A3 ASP 57 H 0.08 0.21 0.11 -0.55 8.40 8.25 1x66A3 ASP 57 HA 0.13 0.07 0.14 -0.75 4.63 4.22 1x66A3 ASP 57 HB2 0.08 0.00 0.06 -0.04 2.71 2.81 1x66A3 ASP 57 HB3 0.07 0.05 0.08 -0.04 2.70 2.85 1x66A3 GLY 58 H 0.19 0.49 0.14 -0.55 8.43 8.70 1x66A3 GLY 58 HA2 0.23 0.02 0.33 -0.51 4.01 4.08 1x66A3 GLY 58 HA3 0.15 0.24 0.43 -0.51 4.01 4.32 1x66A3 LYS 59 H 0.06 0.07 -0.43 -0.55 8.42 7.57 1x66A3 LYS 59 HA -0.01 0.10 0.44 -0.75 4.32 4.09 1x66A3 LYS 59 HB2 0.03 -0.07 0.05 -0.04 1.87 1.83 1x66A3 LYS 59 HB3 0.01 0.05 -0.00 -0.04 1.79 1.80 1x66A3 LYS 59 HG2 0.01 0.08 0.07 -0.04 1.46 1.58 1x66A3 LYS 59 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 1x66A3 LYS 59 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1x66A3 LYS 59 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1x66A3 LYS 59 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.87 1x66A3 LYS 59 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1x66A3 GLU 60 H 0.06 0.17 -0.15 -0.55 8.60 8.13 1x66A3 GLU 60 HA 0.04 0.09 0.46 -0.75 4.29 4.12 1x66A3 GLU 60 HB2 0.07 0.01 0.04 -0.04 2.09 2.16 1x66A3 GLU 60 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 1x66A3 GLU 60 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 1x66A3 GLU 60 HG3 0.03 -0.08 0.00 -0.04 2.34 2.26 1x66A3 LEU 61 H 0.11 0.27 -0.71 -0.55 8.37 7.49 1x66A3 LEU 61 HA 0.23 0.10 0.59 -0.75 4.35 4.52 1x66A3 LEU 61 HB2 0.35 0.04 -0.14 -0.04 1.64 1.85 1x66A3 LEU 61 HB3 0.20 0.05 0.00 -0.04 1.64 1.86 1x66A3 LEU 61 HG 0.18 0.03 -0.37 -0.04 1.64 1.44 1x66A3 LEU 61 HD13 0.56 -0.01 -0.04 -0.04 0.93 1.40 1x66A3 LEU 61 HD23 0.44 -0.01 -0.06 -0.04 0.89 1.22 1x66A3 CYS 62 H 0.04 0.46 -0.07 -0.55 8.50 8.37 1x66A3 CYS 62 HA 0.03 0.10 0.48 -0.75 4.58 4.44 1x66A3 CYS 62 HB2 -0.10 -0.01 0.08 -0.04 2.97 2.91 1x66A3 CYS 62 HB3 -0.16 -0.04 0.02 -0.04 2.97 2.76 1x66A3 LYS 63 H 0.06 0.07 -0.51 -0.55 8.42 7.49 1x66A3 LYS 63 HA 0.04 0.13 0.62 -0.75 4.32 4.36 1x66A3 LYS 63 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1x66A3 LYS 63 HB3 0.02 0.09 0.06 -0.04 1.79 1.92 1x66A3 LYS 63 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 1x66A3 LYS 63 HG3 0.03 -0.02 -0.33 -0.04 1.46 1.11 1x66A3 LYS 63 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1x66A3 LYS 63 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1x66A3 LYS 63 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 1x66A3 LYS 63 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1x66A3 MET 64 H 0.08 0.08 -0.45 -0.55 8.47 7.63 1x66A3 MET 64 HA 0.01 -0.08 0.31 -0.75 4.52 4.01 1x66A3 MET 64 HB2 -0.11 0.21 -0.01 -0.04 2.15 2.21 1x66A3 MET 64 HB3 -0.57 -0.09 -0.06 -0.04 2.03 1.26 1x66A3 MET 64 HG2 -0.02 0.10 0.12 -0.04 2.63 2.78 1x66A3 MET 64 HG3 -0.04 0.00 0.11 -0.04 2.56 2.60 1x66A3 MET 64 HE3 -0.71 -0.02 -0.31 -0.04 2.10 1.02 1x66A3 ASN 65 H 0.07 -0.03 0.16 -0.55 8.53 8.19 1x66A3 ASN 65 HA 0.21 0.37 0.87 -0.75 4.76 5.46 1x66A3 ASN 65 HB2 0.09 -0.24 0.08 -0.04 2.88 2.77 1x66A3 ASN 65 HB3 0.09 0.02 0.17 -0.04 2.79 3.03 1x66A3 ASN 65 HD21 0.05 -0.14 0.04 -0.04 7.03 6.93 1x66A3 ASN 65 HD22 0.04 0.10 -0.00 -0.04 7.74 7.83 1x66A3 LYS 66 H 0.13 0.24 0.14 -0.55 8.42 8.37 1x66A3 LYS 66 HA 0.17 0.14 0.35 -0.75 4.32 4.23 1x66A3 LYS 66 HB2 0.06 0.08 0.12 -0.04 1.87 2.10 1x66A3 LYS 66 HB3 0.06 -0.04 0.10 -0.04 1.79 1.87 1x66A3 LYS 66 HG2 0.04 0.00 -0.07 -0.04 1.46 1.39 1x66A3 LYS 66 HG3 0.06 -0.02 0.02 -0.04 1.46 1.48 1x66A3 LYS 66 HD2 0.01 0.05 -0.04 -0.04 1.69 1.67 1x66A3 LYS 66 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 1x66A3 LYS 66 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1x66A3 LYS 66 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 1x66A3 GLU 67 H 0.08 0.07 -0.23 -0.55 8.60 7.98 1x66A3 GLU 67 HA 0.05 0.14 0.44 -0.75 4.29 4.16 1x66A3 GLU 67 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 1x66A3 GLU 67 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 1x66A3 GLU 67 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1x66A3 GLU 67 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1x66A3 ASP 68 H 0.05 0.04 -0.06 -0.55 8.40 7.88 1x66A3 ASP 68 HA -0.03 0.08 0.34 -0.75 4.63 4.27 1x66A3 ASP 68 HB2 -0.07 -0.03 0.10 -0.04 2.71 2.66 1x66A3 ASP 68 HB3 -0.01 0.09 0.09 -0.04 2.70 2.83 1x66A3 PHE 69 H 0.17 0.41 -0.58 -0.55 8.34 7.78 1x66A3 PHE 69 HA 0.09 0.08 0.52 -0.75 4.62 4.56 1x66A3 PHE 69 HB2 0.08 0.12 0.03 -0.04 3.15 3.34 1x66A3 PHE 69 HB3 0.09 -0.05 -0.07 -0.04 3.06 2.99 1x66A3 PHE 69 HD2 0.21 -0.02 -0.25 -0.04 7.28 7.18 1x66A3 PHE 69 HE2 0.13 0.09 -0.17 -0.04 7.38 7.38 1x66A3 PHE 69 HZ 0.28 0.09 -0.08 -0.04 7.32 7.57 1x66A3 LEU 70 H 0.12 0.45 -0.04 -0.55 8.37 8.35 1x66A3 LEU 70 HA 0.06 0.29 0.53 -0.75 4.35 4.47 1x66A3 LEU 70 HB2 0.05 0.11 0.31 -0.04 1.64 2.06 1x66A3 LEU 70 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1x66A3 LEU 70 HG 0.06 0.03 0.06 -0.04 1.64 1.74 1x66A3 LEU 70 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 1x66A3 LEU 70 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 1x66A3 ARG 71 H -0.10 0.30 -0.54 -0.55 8.46 7.56 1x66A3 ARG 71 HA -0.08 0.07 0.51 -0.75 4.34 4.09 1x66A3 ARG 71 HB2 -0.28 0.14 0.04 -0.04 1.90 1.75 1x66A3 ARG 71 HB3 -0.11 -0.05 0.12 -0.04 1.80 1.72 1x66A3 ARG 71 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1x66A3 ARG 71 HG3 -0.03 0.16 -0.10 -0.04 1.67 1.65 1x66A3 ARG 71 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1x66A3 ARG 71 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 1x66A3 ALA 72 H -0.17 0.22 -0.62 -0.55 8.40 7.29 1x66A3 ALA 72 HA -0.20 0.12 0.89 -0.75 4.34 4.40 1x66A3 ALA 72 HB3 -0.58 0.02 0.04 -0.04 1.41 0.85 1x66A3 THR 73 H 0.05 0.69 0.29 -0.55 8.28 8.77 1x66A3 THR 73 HA 0.07 0.17 1.04 -0.75 4.39 4.92 1x66A3 THR 73 HB 0.19 -0.04 -0.08 -0.04 4.32 4.34 1x66A3 THR 73 HG23 0.16 0.02 -0.17 -0.04 1.22 1.19 1x66A3 THR 74 H 0.05 0.16 0.11 -0.55 8.28 8.05 1x66A3 THR 74 HA 0.04 0.17 0.45 -0.75 4.39 4.29 1x66A3 THR 74 HB 0.03 0.18 0.18 -0.04 4.32 4.66 1x66A3 THR 74 HG23 0.07 0.01 0.05 -0.04 1.22 1.30 1x66A3 LEU 75 H 0.04 0.18 0.20 -0.55 8.37 8.26 1x66A3 LEU 75 HA 0.03 0.15 0.43 -0.75 4.35 4.20 1x66A3 LEU 75 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 1x66A3 LEU 75 HB3 0.05 -0.05 0.20 -0.04 1.64 1.79 1x66A3 LEU 75 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 1x66A3 LEU 75 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1x66A3 LEU 75 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1x66A3 TYR 76 H 0.14 0.11 -0.04 -0.55 8.29 7.95 1x66A3 TYR 76 HA -0.03 0.10 0.36 -0.75 4.56 4.23 1x66A3 TYR 76 HB2 -0.02 0.03 0.12 -0.04 3.06 3.14 1x66A3 TYR 76 HB3 -0.03 -0.04 0.08 -0.04 2.98 2.95 1x66A3 TYR 76 HD2 -0.04 -0.03 -0.18 -0.04 7.15 6.86 1x66A3 TYR 76 HE2 -0.04 0.06 -0.03 -0.04 6.85 6.80 1x66A3 ASN 77 H 0.16 0.06 -0.34 -0.55 8.53 7.87 1x66A3 ASN 77 HA 0.05 0.09 0.41 -0.75 4.76 4.56 1x66A3 ASN 77 HB2 0.05 0.07 -0.01 -0.04 2.88 2.96 1x66A3 ASN 77 HB3 0.01 0.00 -0.04 -0.04 2.79 2.72 1x66A3 ASN 77 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.91 1x66A3 ASN 77 HD22 0.01 -0.05 0.12 -0.04 7.74 7.78 1x66A3 THR 78 H 0.01 0.49 -0.34 -0.55 8.28 7.90 1x66A3 THR 78 HA -0.09 -0.02 0.29 -0.75 4.39 3.82 1x66A3 THR 78 HB 0.00 0.12 0.15 -0.04 4.32 4.55 1x66A3 THR 78 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1x66A3 GLU 79 H -0.11 0.47 -0.35 -0.55 8.60 8.06 1x66A3 GLU 79 HA -0.10 0.03 0.46 -0.75 4.29 3.92 1x66A3 GLU 79 HB2 -0.24 0.20 0.15 -0.04 2.09 2.17 1x66A3 GLU 79 HB3 -0.17 -0.03 -0.01 -0.04 1.99 1.74 1x66A3 GLU 79 HG2 -0.07 -0.05 -0.02 -0.04 2.34 2.16 1x66A3 GLU 79 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.18 1x66A3 VAL 80 H -0.20 0.32 -0.16 -0.55 8.24 7.65 1x66A3 VAL 80 HA -0.23 0.05 0.43 -0.75 4.13 3.63 1x66A3 VAL 80 HB -0.19 0.05 0.20 -0.04 2.12 2.13 1x66A3 VAL 80 HG13 -0.63 -0.01 -0.07 -0.04 0.97 0.22 1x66A3 VAL 80 HG23 -0.31 0.06 0.04 -0.04 0.95 0.69 1x66A3 LEU 81 H -0.14 0.62 0.01 -0.55 8.37 8.31 1x66A3 LEU 81 HA 0.14 0.01 0.33 -0.75 4.35 4.07 1x66A3 LEU 81 HB2 -0.33 0.03 0.06 -0.04 1.64 1.36 1x66A3 LEU 81 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 1x66A3 LEU 81 HG -0.14 0.15 0.02 -0.04 1.64 1.64 1x66A3 LEU 81 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.68 1x66A3 LEU 81 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.38 1x66A3 LEU 82 H -0.20 0.42 -0.24 -0.55 8.37 7.80 1x66A3 LEU 82 HA -0.09 0.03 0.29 -0.75 4.35 3.83 1x66A3 LEU 82 HB2 -0.11 0.24 0.18 -0.04 1.64 1.90 1x66A3 LEU 82 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.46 1x66A3 LEU 82 HG -0.04 -0.10 -0.04 -0.04 1.64 1.43 1x66A3 LEU 82 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 1x66A3 LEU 82 HD23 -0.54 0.02 -0.07 -0.04 0.89 0.25 1x66A3 SER 83 H -0.05 0.48 -0.31 -0.55 8.46 8.05 1x66A3 SER 83 HA 0.00 -0.02 0.40 -0.75 4.49 4.12 1x66A3 SER 83 HB2 -0.06 -0.01 0.15 -0.04 3.95 3.99 1x66A3 SER 83 HB3 -0.06 0.13 0.24 -0.04 3.93 4.20 1x66A3 HIS 84 H 0.16 0.75 -0.07 -0.55 8.41 8.70 1x66A3 HIS 84 HA 0.17 -0.01 0.43 -0.75 4.63 4.47 1x66A3 HIS 84 HB2 0.15 0.07 0.10 -0.04 3.26 3.55 1x66A3 HIS 84 HB3 0.52 0.03 0.16 -0.04 3.20 3.86 1x66A3 HIS 84 HD2 0.82 0.01 -0.18 -0.04 6.97 7.57 1x66A3 HIS 84 HE1 0.76 -0.00 -0.03 -0.04 7.75 8.43 1x66A3 LEU 85 H 0.33 0.77 0.04 -0.55 8.37 8.96 1x66A3 LEU 85 HA -0.04 -0.04 0.35 -0.75 4.35 3.87 1x66A3 LEU 85 HB2 0.13 0.13 0.06 -0.04 1.64 1.91 1x66A3 LEU 85 HB3 -0.00 0.08 -0.08 -0.04 1.64 1.60 1x66A3 LEU 85 HG -0.41 -0.08 0.04 -0.04 1.64 1.14 1x66A3 LEU 85 HD13 -0.43 -0.01 -0.09 -0.04 0.93 0.35 1x66A3 LEU 85 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.70 1x66A3 SER 86 H 0.05 0.39 -0.67 -0.55 8.46 7.68 1x66A3 SER 86 HA -0.01 -0.01 0.36 -0.75 4.49 4.08 1x66A3 SER 86 HB2 0.01 -0.12 0.09 -0.04 3.95 3.89 1x66A3 SER 86 HB3 0.03 0.19 0.26 -0.04 3.93 4.37 1x66A3 TYR 87 H 0.10 0.47 -0.14 -0.55 8.29 8.17 1x66A3 TYR 87 HA -0.05 0.07 0.49 -0.75 4.56 4.32 1x66A3 TYR 87 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.05 1x66A3 TYR 87 HB3 -0.11 0.11 0.19 -0.04 2.98 3.13 1x66A3 TYR 87 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.03 1x66A3 TYR 87 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1x66A3 LEU 88 H -0.06 0.41 0.02 -0.55 8.37 8.19 1x66A3 LEU 88 HA -0.39 0.01 0.26 -0.75 4.35 3.47 1x66A3 LEU 88 HB2 -0.20 -0.01 0.10 -0.04 1.64 1.49 1x66A3 LEU 88 HB3 -0.33 0.08 0.03 -0.04 1.64 1.38 1x66A3 LEU 88 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1x66A3 LEU 88 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.74 1x66A3 LEU 88 HD23 0.27 -0.01 -0.04 -0.04 0.89 1.07 1x66A3 ARG 89 H -0.18 0.54 -0.53 -0.55 8.46 7.75 1x66A3 ARG 89 HA -0.23 -0.10 0.53 -0.75 4.34 3.78 1x66A3 ARG 89 HB2 -0.11 0.23 0.14 -0.04 1.90 2.13 1x66A3 ARG 89 HB3 -0.11 -0.06 0.00 -0.04 1.80 1.59 1x66A3 ARG 89 HG2 -0.21 -0.18 0.07 -0.04 1.67 1.31 1x66A3 ARG 89 HG3 -0.20 0.08 0.05 -0.04 1.67 1.56 1x66A3 ARG 89 HD2 -0.08 -0.03 0.05 -0.04 3.22 3.12 1x66A3 ARG 89 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.10 1x66A3 GLU 90 H -0.15 0.38 -0.25 -0.55 8.60 8.03 1x66A3 GLU 90 HA -0.10 0.14 0.81 -0.75 4.29 4.38 1x66A3 GLU 90 HB2 -0.03 0.07 0.23 -0.04 2.09 2.32 1x66A3 GLU 90 HB3 -0.04 -0.10 0.23 -0.04 1.99 2.04 1x66A3 GLU 90 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.25 1x66A3 GLU 90 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 1x66A3 SER 91 H -0.23 0.27 -0.69 -0.55 8.46 7.27 1x66A3 SER 91 HA -0.20 0.14 0.82 -0.75 4.49 4.50 1x66A3 SER 91 HB2 -0.96 0.13 -0.21 -0.04 3.95 2.87 1x66A3 SER 91 HB3 -0.42 0.03 -0.01 -0.04 3.93 3.49 1x66A3 SER 92 H -0.13 0.32 -0.12 -0.55 8.46 7.99 1x66A3 SER 92 HA -0.08 -0.01 0.56 -0.75 4.49 4.20 1x66A3 SER 92 HB2 -0.14 0.03 -0.32 -0.04 3.95 3.48 1x66A3 SER 92 HB3 -0.11 -0.00 -0.02 -0.04 3.93 3.76 1x66A3 SER 93 H -0.05 0.05 0.11 -0.55 8.46 8.02 1x66A3 SER 93 HA -0.04 -0.04 0.36 -0.75 4.49 4.02 1x66A3 SER 93 HB2 -0.05 -0.06 -0.17 -0.04 3.95 3.62 1x66A3 SER 93 HB3 -0.05 0.30 0.09 -0.04 3.93 4.23 1x66A3 GLY 94 H -0.03 -0.01 0.17 -0.55 8.43 8.01 1x66A3 GLY 94 HA2 -0.03 0.28 0.76 -0.51 4.01 4.52 1x66A3 GLY 94 HA3 -0.02 -0.08 0.36 -0.51 4.01 3.76 1x66A3 PRO 95 HA -0.03 0.20 0.44 -0.51 4.44 4.54 1x66A3 PRO 95 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 1x66A3 PRO 95 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1x66A3 PRO 95 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.05 1x66A3 PRO 95 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 1x66A3 PRO 95 HD2 -0.02 0.02 0.25 -0.04 3.68 3.89 1x66A3 PRO 95 HD3 -0.02 0.24 0.21 -0.04 3.65 4.03 1x66A3 SER 96 H -0.02 0.07 -0.07 -0.55 8.46 7.89 1x66A3 SER 96 HA -0.01 0.13 0.35 -0.75 4.49 4.21 1x66A3 SER 96 HB2 -0.01 -0.09 -0.10 -0.04 3.95 3.70 1x66A3 SER 96 HB3 -0.01 0.07 0.06 -0.04 3.93 4.01 1x66A3 SER 97 H -0.02 0.00 -0.47 -0.55 8.46 7.42 1x66A3 SER 97 HA -0.03 -0.03 0.24 -0.75 4.49 3.92 1x66A3 SER 97 HB2 -0.02 0.09 0.19 -0.04 3.95 4.16 1x66A3 SER 97 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.91 1x66A3 GLY 98 H -0.02 -0.04 -0.27 -0.55 8.43 7.55 1x66A3 GLY 98 HA2 -0.01 -0.01 0.12 -0.51 4.01 3.59 1x66A3 GLY 98 HA3 -0.01 0.16 0.33 -0.51 4.01 3.97