============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 15 1.000 -5.318 -4.109 2.777 -99.200 -91.000 TRP 17 1.040 -0.899 -6.334 3.434 -99.200 -91.000 TRP6 17 1.020 -2.049 -7.448 1.662 -99.200 -91.000 PHE 26 1.000 3.593 -18.064 4.948 -99.200 -91.000 TYR 29 0.840 8.835 -10.761 -1.026 -99.200 -91.000 TYR 76 0.840 1.299 -2.255 -8.912 -99.200 -91.000 TRP 78 1.040 2.520 -7.273 -0.117 -99.200 -91.000 TRP6 78 1.020 4.027 -8.437 1.330 -99.200 -91.000 PHE 79 1.000 4.588 -9.524 -4.138 -99.200 -91.000 PHE 88 1.000 14.694 3.839 -4.370 -99.200 -91.000 HIS 90 0.900 20.727 -6.289 -2.465 -99.200 -91.000 TYR 97 0.840 11.654 8.708 0.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lfbA18 MET 0 HA 0.01 -0.01 0.15 -0.75 4.52 3.91 2lfbA18 MET 0 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 2lfbA18 MET 0 HB3 0.01 -0.08 0.15 -0.04 2.03 2.07 2lfbA18 MET 0 HG2 0.01 0.01 0.04 -0.04 2.63 2.65 2lfbA18 MET 0 HG3 0.01 -0.00 0.04 -0.04 2.56 2.56 2lfbA18 MET 0 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2lfbA18 ALA 1 H 0.01 0.10 0.12 -0.55 8.40 8.08 2lfbA18 ALA 1 HA 0.01 0.15 0.73 -0.75 4.34 4.48 2lfbA18 ALA 1 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2lfbA18 ARG 2 H 0.01 0.21 0.12 -0.55 8.46 8.25 2lfbA18 ARG 2 HA 0.02 0.11 0.49 -0.75 4.34 4.20 2lfbA18 ARG 2 HB2 0.02 -0.05 0.20 -0.04 1.90 2.03 2lfbA18 ARG 2 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 2lfbA18 ARG 2 HG2 0.01 0.06 0.11 -0.04 1.67 1.81 2lfbA18 ARG 2 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 2lfbA18 ARG 2 HD2 0.01 0.00 0.07 -0.04 3.22 3.26 2lfbA18 ARG 2 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 2lfbA18 ILE 3 H 0.01 0.65 -0.18 -0.55 8.25 8.19 2lfbA18 ILE 3 HA 0.01 0.11 0.15 -0.75 4.18 3.70 2lfbA18 ILE 3 HB 0.01 -0.00 0.12 -0.04 1.89 1.98 2lfbA18 ILE 3 HG12 0.01 0.13 0.06 -0.04 1.49 1.66 2lfbA18 ILE 3 HG13 0.01 -0.01 -0.14 -0.04 1.21 1.03 2lfbA18 ILE 3 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 2lfbA18 ILE 3 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2lfbA18 ASP 4 H 0.02 0.22 -1.04 -0.55 8.40 7.05 2lfbA18 ASP 4 HA 0.02 0.09 0.60 -0.75 4.63 4.58 2lfbA18 ASP 4 HB2 0.03 0.05 0.10 -0.04 2.71 2.84 2lfbA18 ASP 4 HB3 0.03 0.10 0.13 -0.04 2.70 2.92 2lfbA18 PRO 5 HA 0.02 0.17 0.43 -0.51 4.44 4.55 2lfbA18 PRO 5 HB2 0.01 0.03 0.15 -0.04 2.28 2.43 2lfbA18 PRO 5 HB3 0.01 0.07 0.07 -0.04 2.02 2.14 2lfbA18 PRO 5 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 2lfbA18 PRO 5 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2lfbA18 PRO 5 HD2 0.02 -0.08 0.14 -0.04 3.68 3.72 2lfbA18 PRO 5 HD3 0.02 0.36 0.36 -0.04 3.65 4.34 2lfbA18 THR 6 H 0.03 0.51 -0.61 -0.55 8.28 7.67 2lfbA18 THR 6 HA 0.06 0.00 0.23 -0.75 4.39 3.92 2lfbA18 THR 6 HB 0.04 0.13 0.07 -0.04 4.32 4.52 2lfbA18 THR 6 HG23 0.08 -0.01 0.05 -0.04 1.22 1.31 2lfbA18 LYS 7 H 0.04 -0.23 -0.24 -0.55 8.42 7.44 2lfbA18 LYS 7 HA 0.04 0.12 0.38 -0.75 4.32 4.11 2lfbA18 LYS 7 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 2lfbA18 LYS 7 HB3 0.02 0.21 -0.16 -0.04 1.79 1.82 2lfbA18 LYS 7 HG2 0.02 -0.14 -0.46 -0.04 1.46 0.84 2lfbA18 LYS 7 HG3 0.02 -0.06 -0.22 -0.04 1.46 1.16 2lfbA18 LYS 7 HD2 0.01 0.15 -0.13 -0.04 1.69 1.68 2lfbA18 LYS 7 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2lfbA18 LYS 7 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2lfbA18 LYS 7 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2lfbA18 LYS 8 H 0.03 -0.13 0.00 -0.55 8.42 7.78 2lfbA18 LYS 8 HA 0.02 0.19 0.47 -0.75 4.32 4.25 2lfbA18 LYS 8 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 2lfbA18 LYS 8 HB3 0.03 -0.03 0.22 -0.04 1.79 1.97 2lfbA18 LYS 8 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 2lfbA18 LYS 8 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 2lfbA18 LYS 8 HD2 0.01 -0.02 0.08 -0.04 1.69 1.72 2lfbA18 LYS 8 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 2lfbA18 LYS 8 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 2lfbA18 LYS 8 HE3 0.02 -0.06 0.06 -0.04 2.99 2.96 2lfbA18 GLY 9 H 0.04 0.60 -0.59 -0.55 8.43 7.93 2lfbA18 GLY 9 HA2 0.03 0.02 0.48 -0.51 4.01 4.04 2lfbA18 GLY 9 HA3 0.05 0.01 0.23 -0.51 4.01 3.79 2lfbA18 ARG 10 H 0.04 0.16 0.07 -0.55 8.46 8.17 2lfbA18 ARG 10 HA 0.04 0.01 0.37 -0.75 4.34 4.01 2lfbA18 ARG 10 HB2 0.09 0.17 -0.06 -0.04 1.90 2.05 2lfbA18 ARG 10 HB3 0.07 -0.01 -0.03 -0.04 1.80 1.79 2lfbA18 ARG 10 HG2 0.05 -0.10 -0.16 -0.04 1.67 1.42 2lfbA18 ARG 10 HG3 0.07 0.04 -0.13 -0.04 1.67 1.62 2lfbA18 ARG 10 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 2lfbA18 ARG 10 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 2lfbA18 ARG 11 H 0.08 0.60 0.17 -0.55 8.46 8.76 2lfbA18 ARG 11 HA 0.09 0.04 0.57 -0.75 4.34 4.28 2lfbA18 ARG 11 HB2 0.13 0.01 0.11 -0.04 1.90 2.11 2lfbA18 ARG 11 HB3 0.07 0.02 -0.02 -0.04 1.80 1.83 2lfbA18 ARG 11 HG2 0.07 0.03 0.07 -0.04 1.67 1.79 2lfbA18 ARG 11 HG3 0.01 0.10 0.20 -0.04 1.67 1.94 2lfbA18 ARG 11 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2lfbA18 ARG 11 HD3 0.19 -0.04 0.02 -0.04 3.22 3.36 2lfbA18 ASN 12 H 0.03 0.34 0.14 -0.55 8.53 8.49 2lfbA18 ASN 12 HA -0.00 0.07 0.30 -0.75 4.76 4.38 2lfbA18 ASN 12 HB2 0.02 0.08 -0.32 -0.04 2.88 2.62 2lfbA18 ASN 12 HB3 0.01 -0.05 -0.02 -0.04 2.79 2.69 2lfbA18 ASN 12 HD21 0.02 0.50 0.31 -0.04 7.03 7.81 2lfbA18 ASN 12 HD22 0.01 -0.11 0.03 -0.04 7.74 7.63 2lfbA18 ARG 13 H 0.03 0.18 0.15 -0.55 8.46 8.26 2lfbA18 ARG 13 HA -0.00 0.06 0.28 -0.75 4.34 3.92 2lfbA18 ARG 13 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 2lfbA18 ARG 13 HB3 0.01 -0.01 0.11 -0.04 1.80 1.87 2lfbA18 ARG 13 HG2 0.05 -0.07 0.16 -0.04 1.67 1.77 2lfbA18 ARG 13 HG3 0.07 0.14 -0.08 -0.04 1.67 1.76 2lfbA18 ARG 13 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 2lfbA18 ARG 13 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 2lfbA18 PHE 14 H 0.08 0.02 -0.01 -0.55 8.34 7.89 2lfbA18 PHE 14 HA -0.15 0.17 0.57 -0.75 4.62 4.46 2lfbA18 PHE 14 HB2 -0.16 0.30 0.00 -0.04 3.15 3.25 2lfbA18 PHE 14 HB3 -0.17 -0.13 0.09 -0.04 3.06 2.81 2lfbA18 PHE 14 HD2 -0.30 0.07 -0.34 -0.04 7.28 6.67 2lfbA18 PHE 14 HE2 -1.02 0.02 -0.13 -0.04 7.38 6.21 2lfbA18 PHE 14 HZ -2.99 -0.06 -0.12 -0.04 7.32 4.12 2lfbA18 LYS 15 H -0.89 0.34 0.03 -0.55 8.42 7.35 2lfbA18 LYS 15 HA -0.55 0.02 0.44 -0.75 4.32 3.48 2lfbA18 LYS 15 HB2 -0.12 0.06 0.01 -0.04 1.87 1.78 2lfbA18 LYS 15 HB3 -0.14 0.07 -0.09 -0.04 1.79 1.59 2lfbA18 LYS 15 HG2 -0.13 0.15 -0.25 -0.04 1.46 1.19 2lfbA18 LYS 15 HG3 -0.24 -0.08 -0.05 -0.04 1.46 1.05 2lfbA18 LYS 15 HD2 -0.06 0.05 -0.08 -0.04 1.69 1.56 2lfbA18 LYS 15 HD3 -0.08 -0.02 -0.09 -0.04 1.68 1.45 2lfbA18 LYS 15 HE2 -0.12 -0.11 -0.37 -0.04 2.99 2.35 2lfbA18 LYS 15 HE3 -0.06 0.10 -0.26 -0.04 2.99 2.73 2lfbA18 TRP 16 H -0.13 0.14 0.08 -0.55 7.97 7.51 2lfbA18 TRP 16 HA -0.37 -0.02 0.30 -0.75 4.62 3.78 2lfbA18 TRP 16 HB2 -0.21 0.05 0.09 -0.04 3.23 3.11 2lfbA18 TRP 16 HB3 -0.26 0.00 -0.03 -0.04 3.23 2.90 2lfbA18 TRP 16 HD1 -0.05 0.05 0.03 -0.04 7.22 7.21 2lfbA18 TRP 16 HE1 0.24 0.04 -0.03 -0.04 10.20 10.41 2lfbA18 TRP 16 HE3 -0.12 -0.03 -0.03 -0.04 7.59 7.37 2lfbA18 TRP 16 HZ2 0.16 0.13 -0.44 -0.04 7.44 7.24 2lfbA18 TRP 16 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 2lfbA18 TRP 16 HH2 -0.01 -0.06 -0.14 -0.04 7.19 6.93 2lfbA18 GLY 17 H 0.01 0.04 0.21 -0.55 8.43 8.14 2lfbA18 GLY 17 HA2 -0.02 0.23 0.60 -0.51 4.01 4.32 2lfbA18 GLY 17 HA3 -0.02 0.02 0.41 -0.51 4.01 3.90 2lfbA18 PRO 18 HA 0.01 0.16 0.30 -0.51 4.44 4.40 2lfbA18 PRO 18 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2lfbA18 PRO 18 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2lfbA18 PRO 18 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 2lfbA18 PRO 18 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 2lfbA18 PRO 18 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 2lfbA18 PRO 18 HD3 -0.01 0.22 0.23 -0.04 3.65 4.06 2lfbA18 ALA 19 H -0.01 0.11 -0.09 -0.55 8.40 7.87 2lfbA18 ALA 19 HA -0.04 0.15 0.52 -0.75 4.34 4.22 2lfbA18 ALA 19 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 2lfbA18 SER 20 H -0.00 0.03 -0.22 -0.55 8.46 7.73 2lfbA18 SER 20 HA -0.02 0.05 0.45 -0.75 4.49 4.22 2lfbA18 SER 20 HB2 0.11 0.22 -0.01 -0.04 3.95 4.23 2lfbA18 SER 20 HB3 0.30 0.01 0.07 -0.04 3.93 4.27 2lfbA18 GLN 21 H -0.07 0.24 -0.74 -0.55 8.47 7.36 2lfbA18 GLN 21 HA -0.24 0.01 0.43 -0.75 4.36 3.81 2lfbA18 GLN 21 HB2 0.08 0.17 0.02 -0.04 2.15 2.38 2lfbA18 GLN 21 HB3 0.15 -0.04 0.00 -0.04 2.02 2.09 2lfbA18 GLN 21 HG2 -0.02 0.09 0.08 -0.04 2.40 2.51 2lfbA18 GLN 21 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.36 2lfbA18 GLN 21 HE21 -0.03 0.53 -0.18 -0.04 6.97 7.25 2lfbA18 GLN 21 HE22 -0.18 -0.09 -0.15 -0.04 7.69 7.23 2lfbA18 GLN 22 H -0.22 0.45 -0.33 -0.55 8.47 7.82 2lfbA18 GLN 22 HA -2.25 0.05 0.46 -0.75 4.36 1.86 2lfbA18 GLN 22 HB2 -0.32 0.00 0.16 -0.04 2.15 1.95 2lfbA18 GLN 22 HB3 -0.27 0.17 0.22 -0.04 2.02 2.11 2lfbA18 GLN 22 HG2 -0.59 -0.02 0.03 -0.04 2.40 1.78 2lfbA18 GLN 22 HG3 -0.20 0.01 0.04 -0.04 2.39 2.19 2lfbA18 GLN 22 HE21 -0.11 0.01 0.02 -0.04 6.97 6.86 2lfbA18 GLN 22 HE22 -0.09 -0.02 -0.02 -0.04 7.69 7.52 2lfbA18 ILE 23 H -0.25 0.28 -0.15 -0.55 8.25 7.57 2lfbA18 ILE 23 HA -0.15 0.01 0.28 -0.75 4.18 3.57 2lfbA18 ILE 23 HB -0.12 0.11 0.16 -0.04 1.89 2.00 2lfbA18 ILE 23 HG12 -0.03 0.01 -0.52 -0.04 1.49 0.91 2lfbA18 ILE 23 HG13 -0.07 -0.03 -0.09 -0.04 1.21 0.97 2lfbA18 ILE 23 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.74 2lfbA18 ILE 23 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.70 2lfbA18 LEU 24 H -0.29 0.66 -0.03 -0.55 8.37 8.16 2lfbA18 LEU 24 HA -0.06 -0.03 0.42 -0.75 4.35 3.92 2lfbA18 LEU 24 HB2 -0.53 0.07 0.13 -0.04 1.64 1.27 2lfbA18 LEU 24 HB3 -0.84 -0.00 -0.05 -0.04 1.64 0.71 2lfbA18 LEU 24 HG -1.06 0.09 0.01 -0.04 1.64 0.64 2lfbA18 LEU 24 HD13 -3.21 -0.01 -0.09 -0.04 0.93 -2.41 2lfbA18 LEU 24 HD23 -1.24 -0.02 -0.01 -0.04 0.89 -0.43 2lfbA18 PHE 25 H 0.05 0.69 -0.28 -0.55 8.34 8.24 2lfbA18 PHE 25 HA 0.23 0.02 0.43 -0.75 4.62 4.54 2lfbA18 PHE 25 HB2 0.09 -0.05 0.04 -0.04 3.15 3.18 2lfbA18 PHE 25 HB3 0.04 0.04 0.10 -0.04 3.06 3.21 2lfbA18 PHE 25 HD2 0.02 -0.03 -0.27 -0.04 7.28 6.96 2lfbA18 PHE 25 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 2lfbA18 PHE 25 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2lfbA18 GLN 26 H -0.01 0.66 -0.10 -0.55 8.47 8.48 2lfbA18 GLN 26 HA 0.34 0.02 -0.00 -0.75 4.36 3.97 2lfbA18 GLN 26 HB2 0.06 -0.06 0.08 -0.04 2.15 2.18 2lfbA18 GLN 26 HB3 -0.11 0.18 0.14 -0.04 2.02 2.19 2lfbA18 GLN 26 HG2 0.02 0.16 0.13 -0.04 2.40 2.67 2lfbA18 GLN 26 HG3 0.06 -0.05 -0.25 -0.04 2.39 2.10 2lfbA18 GLN 26 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 2lfbA18 GLN 26 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 2lfbA18 ALA 27 H 0.16 0.46 -0.19 -0.55 8.40 8.29 2lfbA18 ALA 27 HA 0.15 -0.05 0.45 -0.75 4.34 4.14 2lfbA18 ALA 27 HB3 0.23 -0.00 0.07 -0.04 1.41 1.68 2lfbA18 TYR 28 H 0.50 0.64 -0.01 -0.55 8.29 8.88 2lfbA18 TYR 28 HA 0.04 0.19 0.29 -0.75 4.56 4.33 2lfbA18 TYR 28 HB2 0.50 -0.02 0.10 -0.04 3.06 3.60 2lfbA18 TYR 28 HB3 0.24 -0.00 0.03 -0.04 2.98 3.21 2lfbA18 TYR 28 HD2 -0.64 -0.01 -0.07 -0.04 7.15 6.38 2lfbA18 TYR 28 HE2 -0.44 0.02 -0.03 -0.04 6.85 6.37 2lfbA18 GLU 29 H 0.19 0.48 -0.52 -0.55 8.60 8.20 2lfbA18 GLU 29 HA -0.06 0.00 0.46 -0.75 4.29 3.95 2lfbA18 GLU 29 HB2 0.13 0.13 0.08 -0.04 2.09 2.39 2lfbA18 GLU 29 HB3 0.08 0.06 0.14 -0.04 1.99 2.23 2lfbA18 GLU 29 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 2lfbA18 GLU 29 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2lfbA18 ARG 30 H 0.05 0.29 -0.05 -0.55 8.46 8.19 2lfbA18 ARG 30 HA -0.02 0.03 0.32 -0.75 4.34 3.91 2lfbA18 ARG 30 HB2 0.02 -0.09 0.04 -0.04 1.90 1.83 2lfbA18 ARG 30 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 2lfbA18 ARG 30 HG2 0.08 0.26 0.40 -0.04 1.67 2.37 2lfbA18 ARG 30 HG3 0.06 -0.12 0.13 -0.04 1.67 1.70 2lfbA18 ARG 30 HD2 0.06 0.06 0.05 -0.04 3.22 3.35 2lfbA18 ARG 30 HD3 0.07 -0.10 -0.09 -0.04 3.22 3.06 2lfbA18 GLN 31 H 0.05 0.66 0.18 -0.55 8.47 8.81 2lfbA18 GLN 31 HA -0.01 0.04 0.84 -0.75 4.36 4.47 2lfbA18 GLN 31 HB2 0.16 0.02 0.16 -0.04 2.15 2.45 2lfbA18 GLN 31 HB3 0.11 -0.03 0.11 -0.04 2.02 2.17 2lfbA18 GLN 31 HG2 0.03 0.10 -0.14 -0.04 2.40 2.35 2lfbA18 GLN 31 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 2lfbA18 GLN 31 HE21 0.05 -0.02 0.04 -0.04 6.97 7.00 2lfbA18 GLN 31 HE22 0.04 -0.11 0.04 -0.04 7.69 7.61 2lfbA18 LYS 32 H -0.10 0.11 0.14 -0.55 8.42 8.01 2lfbA18 LYS 32 HA -0.53 0.23 0.39 -0.75 4.32 3.66 2lfbA18 LYS 32 HB2 -0.15 -0.08 0.01 -0.04 1.87 1.61 2lfbA18 LYS 32 HB3 -0.25 0.02 0.09 -0.04 1.79 1.61 2lfbA18 LYS 32 HG2 -0.17 0.03 0.04 -0.04 1.46 1.32 2lfbA18 LYS 32 HG3 -0.16 -0.04 0.04 -0.04 1.46 1.26 2lfbA18 LYS 32 HD2 -0.21 -0.05 0.02 -0.04 1.69 1.40 2lfbA18 LYS 32 HD3 -0.38 -0.04 0.03 -0.04 1.68 1.25 2lfbA18 LYS 32 HE2 -0.42 -0.03 -0.42 -0.04 2.99 2.07 2lfbA18 LYS 32 HE3 -0.21 0.08 -0.08 -0.04 2.99 2.74 2lfbA18 ASN 33 H -0.01 0.05 -0.27 -0.55 8.53 7.76 2lfbA18 ASN 33 HA -0.06 0.22 0.69 -0.75 4.76 4.86 2lfbA18 ASN 33 HB2 -0.02 0.07 -0.00 -0.04 2.88 2.89 2lfbA18 ASN 33 HB3 -0.05 0.03 -0.24 -0.04 2.79 2.49 2lfbA18 ASN 33 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 2lfbA18 ASN 33 HD22 0.02 -0.07 -0.06 -0.04 7.74 7.59 2lfbA18 PRO 34 HA 0.12 0.07 0.30 -0.51 4.44 4.43 2lfbA18 PRO 34 HB2 -0.18 -0.01 0.10 -0.04 2.28 2.15 2lfbA18 PRO 34 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.97 2lfbA18 PRO 34 HG2 -0.14 0.06 0.03 -0.04 2.03 1.95 2lfbA18 PRO 34 HG3 -0.29 0.06 0.02 -0.04 2.03 1.77 2lfbA18 PRO 34 HD2 0.00 0.14 0.06 -0.04 3.68 3.84 2lfbA18 PRO 34 HD3 0.11 0.17 0.07 -0.04 3.65 3.96 2lfbA18 SER 35 H 0.09 0.52 -0.06 -0.55 8.46 8.46 2lfbA18 SER 35 HA 0.03 0.10 0.07 -0.75 4.49 3.93 2lfbA18 SER 35 HB2 0.04 -0.24 0.13 -0.04 3.95 3.84 2lfbA18 SER 35 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 2lfbA18 LYS 36 H 0.03 -0.08 -0.16 -0.55 8.42 7.65 2lfbA18 LYS 36 HA 0.03 0.21 0.49 -0.75 4.32 4.29 2lfbA18 LYS 36 HB2 0.02 -0.01 0.17 -0.04 1.87 2.01 2lfbA18 LYS 36 HB3 0.02 0.22 0.17 -0.04 1.79 2.16 2lfbA18 LYS 36 HG2 0.02 0.09 -0.43 -0.04 1.46 1.10 2lfbA18 LYS 36 HG3 0.02 -0.12 0.01 -0.04 1.46 1.33 2lfbA18 LYS 36 HD2 0.02 0.07 0.00 -0.04 1.69 1.74 2lfbA18 LYS 36 HD3 0.01 0.06 -0.03 -0.04 1.68 1.69 2lfbA18 LYS 36 HE2 0.02 -0.12 0.07 -0.04 2.99 2.91 2lfbA18 LYS 36 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 2lfbA18 GLU 37 H 0.02 0.27 0.14 -0.55 8.60 8.48 2lfbA18 GLU 37 HA 0.02 0.10 0.36 -0.75 4.29 4.00 2lfbA18 GLU 37 HB2 0.02 0.01 0.18 -0.04 2.09 2.25 2lfbA18 GLU 37 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 2lfbA18 GLU 37 HG2 0.01 0.02 0.06 -0.04 2.34 2.40 2lfbA18 GLU 37 HG3 0.01 0.02 0.09 -0.04 2.34 2.43 2lfbA18 GLU 38 H 0.03 0.04 -0.27 -0.55 8.60 7.84 2lfbA18 GLU 38 HA 0.02 0.08 0.28 -0.75 4.29 3.92 2lfbA18 GLU 38 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2lfbA18 GLU 38 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 2lfbA18 GLU 38 HG2 0.16 0.15 -0.01 -0.04 2.34 2.61 2lfbA18 GLU 38 HG3 0.05 -0.01 -0.07 -0.04 2.34 2.27 2lfbA18 ARG 39 H -0.00 0.51 -0.20 -0.55 8.46 8.21 2lfbA18 ARG 39 HA -0.08 0.06 0.43 -0.75 4.34 4.00 2lfbA18 ARG 39 HB2 0.01 0.21 0.07 -0.04 1.90 2.15 2lfbA18 ARG 39 HB3 0.03 -0.06 -0.11 -0.04 1.80 1.62 2lfbA18 ARG 39 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.53 2lfbA18 ARG 39 HG3 -0.09 -0.05 -0.05 -0.04 1.67 1.44 2lfbA18 ARG 39 HD2 0.11 -0.07 -0.03 -0.04 3.22 3.18 2lfbA18 ARG 39 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 2lfbA18 GLU 40 H 0.01 0.27 -0.23 -0.55 8.60 8.10 2lfbA18 GLU 40 HA 0.02 0.02 0.09 -0.75 4.29 3.67 2lfbA18 GLU 40 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 2lfbA18 GLU 40 HB3 0.02 0.03 0.06 -0.04 1.99 2.05 2lfbA18 GLU 40 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 2lfbA18 GLU 40 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2lfbA18 THR 41 H 0.01 0.68 0.06 -0.55 8.28 8.48 2lfbA18 THR 41 HA 0.01 -0.02 0.46 -0.75 4.39 4.09 2lfbA18 THR 41 HB 0.01 0.09 0.04 -0.04 4.32 4.43 2lfbA18 THR 41 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2lfbA18 LEU 42 H 0.00 0.66 -0.24 -0.55 8.37 8.24 2lfbA18 LEU 42 HA 0.01 -0.05 0.20 -0.75 4.35 3.75 2lfbA18 LEU 42 HB2 -0.03 0.13 0.22 -0.04 1.64 1.91 2lfbA18 LEU 42 HB3 0.00 -0.08 -0.05 -0.04 1.64 1.48 2lfbA18 LEU 42 HG -0.01 0.01 0.05 -0.04 1.64 1.65 2lfbA18 LEU 42 HD13 -0.24 -0.02 -0.13 -0.04 0.93 0.50 2lfbA18 LEU 42 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2lfbA18 VAL 43 H 0.03 0.51 -0.37 -0.55 8.24 7.86 2lfbA18 VAL 43 HA 0.09 -0.01 0.50 -0.75 4.13 3.96 2lfbA18 VAL 43 HB 0.02 0.14 0.13 -0.04 2.12 2.37 2lfbA18 VAL 43 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 2lfbA18 VAL 43 HG23 0.04 0.02 -0.20 -0.04 0.95 0.76 2lfbA18 GLU 44 H 0.02 0.50 0.05 -0.55 8.60 8.62 2lfbA18 GLU 44 HA 0.01 -0.00 0.40 -0.75 4.29 3.95 2lfbA18 GLU 44 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 2lfbA18 GLU 44 HB3 0.01 0.12 0.27 -0.04 1.99 2.35 2lfbA18 GLU 44 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2lfbA18 GLU 44 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2lfbA18 GLU 45 H 0.01 0.64 0.00 -0.55 8.60 8.71 2lfbA18 GLU 45 HA -0.00 -0.01 0.25 -0.75 4.29 3.78 2lfbA18 GLU 45 HB2 0.00 0.17 -0.08 -0.04 2.09 2.14 2lfbA18 GLU 45 HB3 -0.01 -0.00 -0.07 -0.04 1.99 1.86 2lfbA18 GLU 45 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 2lfbA18 GLU 45 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2lfbA18 CYS 46 H 0.05 0.45 -0.48 -0.55 8.50 7.97 2lfbA18 CYS 46 HA 0.05 -0.05 0.43 -0.75 4.58 4.25 2lfbA18 CYS 46 HB2 0.20 0.12 0.17 -0.04 2.97 3.42 2lfbA18 CYS 46 HB3 0.16 0.11 0.17 -0.04 2.97 3.37 2lfbA18 ASN 47 H 0.05 0.78 0.09 -0.55 8.53 8.90 2lfbA18 ASN 47 HA 0.04 -0.02 0.48 -0.75 4.76 4.51 2lfbA18 ASN 47 HB2 0.02 0.07 0.11 -0.04 2.88 3.03 2lfbA18 ASN 47 HB3 0.02 0.01 0.20 -0.04 2.79 2.98 2lfbA18 ASN 47 HD21 0.00 -0.05 0.05 -0.04 7.03 7.00 2lfbA18 ASN 47 HD22 0.00 0.47 -0.04 -0.04 7.74 8.12 2lfbA18 ARG 48 H 0.02 0.76 -0.01 -0.55 8.46 8.68 2lfbA18 ARG 48 HA 0.01 0.00 0.43 -0.75 4.34 4.02 2lfbA18 ARG 48 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 2lfbA18 ARG 48 HB3 0.00 0.15 0.08 -0.04 1.80 1.99 2lfbA18 ARG 48 HG2 -0.00 -0.00 -0.04 -0.04 1.67 1.59 2lfbA18 ARG 48 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 2lfbA18 ARG 48 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 2lfbA18 ARG 48 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2lfbA18 ALA 49 H 0.01 0.53 -0.20 -0.55 8.40 8.19 2lfbA18 ALA 49 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 2lfbA18 ALA 49 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 2lfbA18 GLU 50 H 0.02 0.43 -0.46 -0.55 8.60 8.05 2lfbA18 GLU 50 HA 0.01 -0.02 0.51 -0.75 4.29 4.04 2lfbA18 GLU 50 HB2 0.04 0.10 0.14 -0.04 2.09 2.33 2lfbA18 GLU 50 HB3 0.02 0.09 0.16 -0.04 1.99 2.22 2lfbA18 GLU 50 HG2 0.02 0.08 -0.03 -0.04 2.34 2.37 2lfbA18 GLU 50 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.28 2lfbA18 CYS 51 H 0.01 0.65 0.09 -0.55 8.50 8.70 2lfbA18 CYS 51 HA -0.00 -0.03 0.47 -0.75 4.58 4.27 2lfbA18 CYS 51 HB2 0.00 -0.06 0.06 -0.04 2.97 2.92 2lfbA18 CYS 51 HB3 0.00 0.16 0.28 -0.04 2.97 3.37 2lfbA18 ILE 52 H -0.00 0.59 -0.16 -0.55 8.25 8.14 2lfbA18 ILE 52 HA -0.00 0.02 0.31 -0.75 4.18 3.76 2lfbA18 ILE 52 HB -0.01 0.08 0.15 -0.04 1.89 2.08 2lfbA18 ILE 52 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.43 2lfbA18 ILE 52 HG13 -0.00 0.07 0.03 -0.04 1.21 1.27 2lfbA18 ILE 52 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.79 2lfbA18 ILE 52 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 2lfbA18 GLN 53 H -0.00 0.40 -0.26 -0.55 8.47 8.06 2lfbA18 GLN 53 HA -0.01 -0.05 0.32 -0.75 4.36 3.87 2lfbA18 GLN 53 HB2 -0.00 0.11 0.33 -0.04 2.15 2.54 2lfbA18 GLN 53 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 2lfbA18 GLN 53 HG2 -0.01 0.01 0.08 -0.04 2.40 2.44 2lfbA18 GLN 53 HG3 -0.01 -0.07 0.13 -0.04 2.39 2.40 2lfbA18 GLN 53 HE21 -0.00 0.23 0.02 -0.04 6.97 7.18 2lfbA18 GLN 53 HE22 -0.00 -0.05 0.05 -0.04 7.69 7.65 2lfbA18 ARG 54 H -0.01 0.24 -0.37 -0.55 8.46 7.77 2lfbA18 ARG 54 HA -0.01 0.13 0.86 -0.75 4.34 4.56 2lfbA18 ARG 54 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 2lfbA18 ARG 54 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.70 2lfbA18 ARG 54 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 2lfbA18 ARG 54 HG3 -0.01 -0.06 -0.17 -0.04 1.67 1.40 2lfbA18 ARG 54 HD2 -0.01 0.08 0.05 -0.04 3.22 3.30 2lfbA18 ARG 54 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.12 2lfbA18 GLY 55 H -0.00 0.36 0.09 -0.55 8.43 8.33 2lfbA18 GLY 55 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2lfbA18 GLY 55 HA3 -0.00 0.06 0.75 -0.51 4.01 4.32 2lfbA18 VAL 56 H -0.00 0.55 0.19 -0.55 8.24 8.43 2lfbA18 VAL 56 HA -0.00 0.06 0.64 -0.75 4.13 4.07 2lfbA18 VAL 56 HB -0.00 -0.05 0.15 -0.04 2.12 2.18 2lfbA18 VAL 56 HG13 -0.00 -0.02 -0.41 -0.04 0.97 0.50 2lfbA18 VAL 56 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 2lfbA18 SER 57 H -0.00 0.12 0.07 -0.55 8.46 8.10 2lfbA18 SER 57 HA -0.00 0.15 0.44 -0.75 4.49 4.32 2lfbA18 SER 57 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 2lfbA18 SER 57 HB3 -0.00 -0.15 0.02 -0.04 3.93 3.75 2lfbA18 PRO 58 HA -0.00 0.11 0.10 -0.51 4.44 4.14 2lfbA18 PRO 58 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 2lfbA18 PRO 58 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 2lfbA18 PRO 58 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.05 2lfbA18 PRO 58 HG3 -0.00 0.09 0.08 -0.04 2.03 2.15 2lfbA18 PRO 58 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 2lfbA18 PRO 58 HD3 -0.00 0.29 0.23 -0.04 3.65 4.14 2lfbA18 SER 59 H -0.00 0.13 -0.26 -0.55 8.46 7.78 2lfbA18 SER 59 HA -0.00 0.07 0.39 -0.75 4.49 4.20 2lfbA18 SER 59 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 2lfbA18 SER 59 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2lfbA18 GLN 60 H -0.00 0.41 -0.44 -0.55 8.47 7.89 2lfbA18 GLN 60 HA -0.00 0.12 0.60 -0.75 4.36 4.32 2lfbA18 GLN 60 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 2lfbA18 GLN 60 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2lfbA18 GLN 60 HG2 -0.00 -0.10 0.11 -0.04 2.40 2.37 2lfbA18 GLN 60 HG3 -0.00 0.05 0.01 -0.04 2.39 2.40 2lfbA18 GLN 60 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2lfbA18 GLN 60 HE22 -0.00 0.03 0.03 -0.04 7.69 7.70 2lfbA18 ALA 61 H -0.00 0.49 -0.59 -0.55 8.40 7.75 2lfbA18 ALA 61 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2lfbA18 ALA 61 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2lfbA18 GLN 62 H -0.00 0.19 -0.21 -0.55 8.47 7.90 2lfbA18 GLN 62 HA -0.01 0.12 0.50 -0.75 4.36 4.22 2lfbA18 GLN 62 HB2 -0.00 0.04 0.11 -0.04 2.15 2.25 2lfbA18 GLN 62 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 2lfbA18 GLN 62 HG2 -0.00 -0.04 -0.00 -0.04 2.40 2.32 2lfbA18 GLN 62 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.37 2lfbA18 GLN 62 HE21 -0.01 0.05 0.24 -0.04 6.97 7.21 2lfbA18 GLN 62 HE22 -0.02 -0.02 0.08 -0.04 7.69 7.69 2lfbA18 GLY 63 H -0.00 0.34 -1.04 -0.55 8.43 7.19 2lfbA18 GLY 63 HA2 -0.01 0.10 0.68 -0.51 4.01 4.27 2lfbA18 GLY 63 HA3 -0.00 0.01 0.36 -0.51 4.01 3.86 2lfbA18 LEU 64 H -0.00 0.18 0.05 -0.55 8.37 8.05 2lfbA18 LEU 64 HA -0.00 0.02 0.35 -0.75 4.35 3.96 2lfbA18 LEU 64 HB2 0.00 0.22 -0.30 -0.04 1.64 1.52 2lfbA18 LEU 64 HB3 0.01 -0.11 -0.23 -0.04 1.64 1.27 2lfbA18 LEU 64 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 2lfbA18 LEU 64 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2lfbA18 LEU 64 HD23 0.00 0.04 0.02 -0.04 0.89 0.90 2lfbA18 GLY 65 H -0.01 0.85 0.03 -0.55 8.43 8.76 2lfbA18 GLY 65 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 2lfbA18 GLY 65 HA3 -0.01 0.01 0.19 -0.51 4.01 3.70 2lfbA18 SER 66 H -0.00 0.22 0.32 -0.55 8.46 8.45 2lfbA18 SER 66 HA 0.01 0.07 0.46 -0.75 4.49 4.27 2lfbA18 SER 66 HB2 -0.01 -0.07 0.22 -0.04 3.95 4.06 2lfbA18 SER 66 HB3 -0.02 0.03 0.13 -0.04 3.93 4.04 2lfbA18 ASN 67 H -0.00 0.20 -0.11 -0.55 8.53 8.08 2lfbA18 ASN 67 HA -0.04 0.04 0.31 -0.75 4.76 4.32 2lfbA18 ASN 67 HB2 -0.00 0.06 -0.01 -0.04 2.88 2.88 2lfbA18 ASN 67 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 2lfbA18 ASN 67 HD21 -0.07 0.01 -0.03 -0.04 7.03 6.89 2lfbA18 ASN 67 HD22 -0.06 0.02 0.03 -0.04 7.74 7.69 2lfbA18 LEU 68 H 0.03 0.19 -1.11 -0.55 8.37 6.94 2lfbA18 LEU 68 HA 0.02 -0.06 0.15 -0.75 4.35 3.70 2lfbA18 LEU 68 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.61 2lfbA18 LEU 68 HB3 -0.03 0.12 0.08 -0.04 1.64 1.77 2lfbA18 LEU 68 HG -0.05 0.15 -0.32 -0.04 1.64 1.37 2lfbA18 LEU 68 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2lfbA18 LEU 68 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.71 2lfbA18 VAL 69 H 0.02 0.10 0.23 -0.55 8.24 8.03 2lfbA18 VAL 69 HA -0.64 0.03 0.63 -0.75 4.13 3.40 2lfbA18 VAL 69 HB 0.11 0.07 0.10 -0.04 2.12 2.36 2lfbA18 VAL 69 HG13 0.05 -0.00 0.04 -0.04 0.97 1.02 2lfbA18 VAL 69 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.87 2lfbA18 THR 70 H -0.37 0.17 0.23 -0.55 8.28 7.77 2lfbA18 THR 70 HA -0.06 0.20 0.48 -0.75 4.39 4.26 2lfbA18 THR 70 HB -0.06 -0.08 0.16 -0.04 4.32 4.29 2lfbA18 THR 70 HG23 -0.10 0.08 -0.25 -0.04 1.22 0.91 2lfbA18 GLU 71 H -0.01 0.26 0.13 -0.55 8.60 8.43 2lfbA18 GLU 71 HA 0.06 0.11 0.34 -0.75 4.29 4.05 2lfbA18 GLU 71 HB2 0.10 0.06 -0.01 -0.04 2.09 2.20 2lfbA18 GLU 71 HB3 0.05 0.05 0.08 -0.04 1.99 2.13 2lfbA18 GLU 71 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 2lfbA18 GLU 71 HG3 0.00 0.03 0.14 -0.04 2.34 2.46 2lfbA18 VAL 72 H -0.01 0.15 -0.21 -0.55 8.24 7.61 2lfbA18 VAL 72 HA 0.09 0.08 0.27 -0.75 4.13 3.82 2lfbA18 VAL 72 HB -0.04 0.01 0.06 -0.04 2.12 2.10 2lfbA18 VAL 72 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.76 2lfbA18 VAL 72 HG23 -0.05 0.03 0.01 -0.04 0.95 0.89 2lfbA18 ARG 73 H -0.09 0.37 -0.45 -0.55 8.46 7.74 2lfbA18 ARG 73 HA -0.08 0.14 0.68 -0.75 4.34 4.33 2lfbA18 ARG 73 HB2 -0.53 0.02 0.21 -0.04 1.90 1.56 2lfbA18 ARG 73 HB3 -1.26 0.04 0.04 -0.04 1.80 0.58 2lfbA18 ARG 73 HG2 -0.52 -0.12 0.06 -0.04 1.67 1.05 2lfbA18 ARG 73 HG3 -1.56 0.16 0.12 -0.04 1.67 0.35 2lfbA18 ARG 73 HD2 -1.03 0.12 -0.02 -0.04 3.22 2.25 2lfbA18 ARG 73 HD3 -0.58 -0.00 -0.01 -0.04 3.22 2.58 2lfbA18 VAL 74 H 0.19 0.33 -0.02 -0.55 8.24 8.19 2lfbA18 VAL 74 HA 0.70 0.05 0.34 -0.75 4.13 4.46 2lfbA18 VAL 74 HB 0.13 0.10 0.17 -0.04 2.12 2.48 2lfbA18 VAL 74 HG13 -0.12 -0.00 -0.05 -0.04 0.97 0.76 2lfbA18 VAL 74 HG23 0.22 0.04 -0.08 -0.04 0.95 1.09 2lfbA18 TYR 75 H 0.28 0.67 -0.07 -0.55 8.29 8.62 2lfbA18 TYR 75 HA 0.11 -0.00 0.30 -0.75 4.56 4.22 2lfbA18 TYR 75 HB2 0.06 0.07 0.03 -0.04 3.06 3.18 2lfbA18 TYR 75 HB3 0.07 0.07 0.07 -0.04 2.98 3.15 2lfbA18 TYR 75 HD2 0.06 -0.01 -0.14 -0.04 7.15 7.02 2lfbA18 TYR 75 HE2 0.05 0.02 -0.02 -0.04 6.85 6.85 2lfbA18 ASN 76 H 0.31 0.55 -0.20 -0.55 8.53 8.64 2lfbA18 ASN 76 HA 0.26 0.01 0.23 -0.75 4.76 4.51 2lfbA18 ASN 76 HB2 0.18 -0.04 0.04 -0.04 2.88 3.03 2lfbA18 ASN 76 HB3 0.16 0.02 0.12 -0.04 2.79 3.04 2lfbA18 ASN 76 HD21 0.07 0.26 0.12 -0.04 7.03 7.45 2lfbA18 ASN 76 HD22 0.06 -0.09 0.04 -0.04 7.74 7.71 2lfbA18 TRP 77 H 0.63 0.51 -0.24 -0.55 7.97 8.32 2lfbA18 TRP 77 HA 0.22 0.11 0.61 -0.75 4.62 4.81 2lfbA18 TRP 77 HB2 0.32 -0.01 0.08 -0.04 3.23 3.58 2lfbA18 TRP 77 HB3 0.74 0.08 0.10 -0.04 3.23 4.10 2lfbA18 TRP 77 HD1 0.13 0.09 0.19 -0.04 7.22 7.60 2lfbA18 TRP 77 HE1 -0.33 -0.04 0.00 -0.04 10.20 9.80 2lfbA18 TRP 77 HE3 -0.14 0.01 -0.03 -0.04 7.59 7.40 2lfbA18 TRP 77 HZ2 0.16 0.09 -0.03 -0.04 7.44 7.62 2lfbA18 TRP 77 HZ3 -0.22 0.02 -0.05 -0.04 7.13 6.84 2lfbA18 TRP 77 HH2 -0.20 0.04 -0.12 -0.04 7.19 6.86 2lfbA18 PHE 78 H 0.00 0.67 0.06 -0.55 8.34 8.52 2lfbA18 PHE 78 HA -0.93 0.00 0.40 -0.75 4.62 3.34 2lfbA18 PHE 78 HB2 -0.16 0.16 0.11 -0.04 3.15 3.22 2lfbA18 PHE 78 HB3 -0.23 -0.02 -0.05 -0.04 3.06 2.73 2lfbA18 PHE 78 HD2 -0.74 -0.08 -0.21 -0.04 7.28 6.20 2lfbA18 PHE 78 HE2 0.29 0.06 -0.22 -0.04 7.38 7.46 2lfbA18 PHE 78 HZ 0.23 0.02 -0.26 -0.04 7.32 7.27 2lfbA18 ALA 79 H 0.07 0.74 -0.05 -0.55 8.40 8.61 2lfbA18 ALA 79 HA 0.01 -0.03 0.28 -0.75 4.34 3.85 2lfbA18 ALA 79 HB3 0.18 -0.01 0.03 -0.04 1.41 1.56 2lfbA18 ASN 80 H -0.02 0.33 -0.81 -0.55 8.53 7.48 2lfbA18 ASN 80 HA -0.02 0.06 0.77 -0.75 4.76 4.82 2lfbA18 ASN 80 HB2 0.07 0.18 0.24 -0.04 2.88 3.32 2lfbA18 ASN 80 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 2lfbA18 ASN 80 HD21 0.14 0.58 0.09 -0.04 7.03 7.81 2lfbA18 ASN 80 HD22 0.10 -0.18 -0.06 -0.04 7.74 7.57 2lfbA18 ARG 81 H -0.30 0.68 0.23 -0.55 8.46 8.52 2lfbA18 ARG 81 HA -0.27 0.00 0.47 -0.75 4.34 3.79 2lfbA18 ARG 81 HB2 -0.94 0.05 0.24 -0.04 1.90 1.21 2lfbA18 ARG 81 HB3 -0.93 0.04 0.04 -0.04 1.80 0.91 2lfbA18 ARG 81 HG2 -0.52 -0.02 0.06 -0.04 1.67 1.16 2lfbA18 ARG 81 HG3 -1.87 -0.04 -0.02 -0.04 1.67 -0.30 2lfbA18 ARG 81 HD2 -0.51 -0.03 -0.01 -0.04 3.22 2.63 2lfbA18 ARG 81 HD3 -1.90 0.03 -0.02 -0.04 3.22 1.28 2lfbA18 ARG 82 H -0.26 0.71 0.08 -0.55 8.46 8.43 2lfbA18 ARG 82 HA -0.08 0.08 0.39 -0.75 4.34 3.98 2lfbA18 ARG 82 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.79 2lfbA18 ARG 82 HB3 -0.15 0.18 0.14 -0.04 1.80 1.93 2lfbA18 ARG 82 HG2 -0.12 0.01 -0.16 -0.04 1.67 1.36 2lfbA18 ARG 82 HG3 -0.05 0.04 -0.12 -0.04 1.67 1.49 2lfbA18 ARG 82 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 2lfbA18 ARG 82 HD3 -0.03 -0.07 -0.08 -0.04 3.22 3.01 2lfbA18 LYS 83 H -0.06 0.23 -0.89 -0.55 8.42 7.14 2lfbA18 LYS 83 HA 0.10 -0.09 0.66 -0.75 4.32 4.24 2lfbA18 LYS 83 HB2 -0.02 0.17 0.25 -0.04 1.87 2.23 2lfbA18 LYS 83 HB3 -0.07 0.07 0.10 -0.04 1.79 1.85 2lfbA18 LYS 83 HG2 0.01 0.00 0.12 -0.04 1.46 1.55 2lfbA18 LYS 83 HG3 0.17 -0.12 0.11 -0.04 1.46 1.59 2lfbA18 LYS 83 HD2 0.18 -0.11 0.01 -0.04 1.69 1.73 2lfbA18 LYS 83 HD3 0.07 0.07 -0.01 -0.04 1.68 1.77 2lfbA18 LYS 83 HE2 0.21 -0.07 0.03 -0.04 2.99 3.11 2lfbA18 LYS 83 HE3 0.12 -0.07 0.01 -0.04 2.99 3.01 2lfbA18 GLU 84 H -0.05 0.68 0.09 -0.55 8.60 8.77 2lfbA18 GLU 84 HA -0.00 -0.01 0.59 -0.75 4.29 4.12 2lfbA18 GLU 84 HB2 -0.05 0.02 0.19 -0.04 2.09 2.22 2lfbA18 GLU 84 HB3 -0.05 0.13 0.20 -0.04 1.99 2.23 2lfbA18 GLU 84 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2lfbA18 GLU 84 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.39 2lfbA18 GLU 85 H -0.02 0.41 -0.45 -0.55 8.60 8.00 2lfbA18 GLU 85 HA 0.05 0.08 0.30 -0.75 4.29 3.97 2lfbA18 GLU 85 HB2 0.01 0.02 0.03 -0.04 2.09 2.10 2lfbA18 GLU 85 HB3 -0.04 0.01 0.15 -0.04 1.99 2.06 2lfbA18 GLU 85 HG2 -0.11 -0.01 0.15 -0.04 2.34 2.33 2lfbA18 GLU 85 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 2lfbA18 ALA 86 H 0.08 0.23 -0.81 -0.55 8.40 7.36 2lfbA18 ALA 86 HA 0.01 0.06 0.54 -0.75 4.34 4.20 2lfbA18 ALA 86 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 2lfbA18 PHE 87 H 0.17 0.40 0.28 -0.55 8.34 8.65 2lfbA18 PHE 87 HA -0.01 -0.02 0.44 -0.75 4.62 4.27 2lfbA18 PHE 87 HB2 -0.03 -0.04 0.27 -0.04 3.15 3.31 2lfbA18 PHE 87 HB3 -0.05 0.09 0.14 -0.04 3.06 3.20 2lfbA18 PHE 87 HD2 -0.04 -0.00 -0.07 -0.04 7.28 7.13 2lfbA18 PHE 87 HE2 -0.03 -0.02 0.02 -0.04 7.38 7.31 2lfbA18 PHE 87 HZ -0.02 -0.02 0.03 -0.04 7.32 7.27 2lfbA18 ARG 88 H 0.17 0.52 0.13 -0.55 8.46 8.73 2lfbA18 ARG 88 HA 0.12 -0.02 0.23 -0.75 4.34 3.91 2lfbA18 ARG 88 HB2 0.02 -0.04 0.24 -0.04 1.90 2.09 2lfbA18 ARG 88 HB3 0.04 0.16 0.10 -0.04 1.80 2.06 2lfbA18 ARG 88 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 2lfbA18 ARG 88 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 2lfbA18 ARG 88 HD2 -0.05 -0.00 0.06 -0.04 3.22 3.19 2lfbA18 ARG 88 HD3 -0.04 -0.03 0.03 -0.04 3.22 3.14 2lfbA18 HIS 89 H 0.16 0.02 -0.49 -0.55 8.41 7.55 2lfbA18 HIS 89 HA 0.00 0.02 0.27 -0.75 4.63 4.17 2lfbA18 HIS 89 HB2 -0.00 -0.02 -0.07 -0.04 3.26 3.13 2lfbA18 HIS 89 HB3 -0.01 0.05 -0.13 -0.04 3.20 3.07 2lfbA18 HIS 89 HD2 -0.02 0.01 -0.13 -0.04 6.97 6.79 2lfbA18 HIS 89 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 2lfbA18 LYS 90 H 0.08 0.39 -0.31 -0.55 8.42 8.03 2lfbA18 LYS 90 HA 0.03 0.09 0.78 -0.75 4.32 4.47 2lfbA18 LYS 90 HB2 0.04 -0.02 0.02 -0.04 1.87 1.86 2lfbA18 LYS 90 HB3 -0.04 -0.05 0.13 -0.04 1.79 1.79 2lfbA18 LYS 90 HG2 -0.04 -0.05 -0.07 -0.04 1.46 1.26 2lfbA18 LYS 90 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2lfbA18 LYS 90 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.56 2lfbA18 LYS 90 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 2lfbA18 LYS 90 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2lfbA18 LYS 90 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2lfbA18 LEU 91 H -0.02 0.40 0.19 -0.55 8.37 8.38 2lfbA18 LEU 91 HA -0.03 0.03 0.59 -0.75 4.35 4.19 2lfbA18 LEU 91 HB2 0.05 0.16 0.19 -0.04 1.64 2.00 2lfbA18 LEU 91 HB3 0.03 -0.14 0.17 -0.04 1.64 1.66 2lfbA18 LEU 91 HG -0.44 -0.03 0.07 -0.04 1.64 1.20 2lfbA18 LEU 91 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 2lfbA18 LEU 91 HD23 -0.63 -0.01 0.09 -0.04 0.89 0.30 2lfbA18 ALA 92 H 0.13 0.07 0.03 -0.55 8.40 8.09 2lfbA18 ALA 92 HA 0.05 -0.06 0.25 -0.75 4.34 3.83 2lfbA18 ALA 92 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2lfbA18 MET 93 H 0.03 0.03 -0.45 -0.55 8.47 7.53 2lfbA18 MET 93 HA 0.01 0.20 0.69 -0.75 4.52 4.67 2lfbA18 MET 93 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2lfbA18 MET 93 HB3 0.01 -0.05 0.17 -0.04 2.03 2.12 2lfbA18 MET 93 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.55 2lfbA18 MET 93 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 2lfbA18 MET 93 HE3 -0.02 -0.03 -0.02 -0.04 2.10 1.99 2lfbA18 ASP 94 H 0.05 -0.02 -0.30 -0.55 8.40 7.58 2lfbA18 ASP 94 HA 0.05 0.10 0.36 -0.75 4.63 4.38 2lfbA18 ASP 94 HB2 0.03 0.21 -0.12 -0.04 2.71 2.79 2lfbA18 ASP 94 HB3 0.05 -0.06 0.07 -0.04 2.70 2.73 2lfbA18 THR 95 H 0.04 0.32 0.10 -0.55 8.28 8.20 2lfbA18 THR 95 HA 0.10 0.02 0.15 -0.75 4.39 3.91 2lfbA18 THR 95 HB -0.25 0.32 -0.01 -0.04 4.32 4.33 2lfbA18 THR 95 HG23 -0.04 -0.01 0.14 -0.04 1.22 1.26 2lfbA18 TYR 96 H -0.01 0.06 0.07 -0.55 8.29 7.86 2lfbA18 TYR 96 HA -0.01 0.18 0.60 -0.75 4.56 4.57 2lfbA18 TYR 96 HB2 -0.02 -0.07 0.17 -0.04 3.06 3.09 2lfbA18 TYR 96 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 2lfbA18 TYR 96 HD2 -0.02 -0.09 0.04 -0.04 7.15 7.03 2lfbA18 TYR 96 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 2lfbA18 LYS 97 H 0.18 0.07 0.09 -0.55 8.42 8.19 2lfbA18 LYS 97 HA -0.08 0.17 0.32 -0.75 4.32 3.97 2lfbA18 LYS 97 HB2 0.09 -0.14 0.16 -0.04 1.87 1.93 2lfbA18 LYS 97 HB3 -0.01 0.02 -0.11 -0.04 1.79 1.65 2lfbA18 LYS 97 HG2 0.01 0.10 -0.01 -0.04 1.46 1.52 2lfbA18 LYS 97 HG3 0.05 0.00 0.04 -0.04 1.46 1.51 2lfbA18 LYS 97 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 2lfbA18 LYS 97 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2lfbA18 LYS 97 HE2 0.04 -0.03 0.03 -0.04 2.99 2.98 2lfbA18 LYS 97 HE3 0.06 0.03 0.04 -0.04 2.99 3.07 2lfbA18 LEU 98 H 0.05 -0.02 0.00 -0.55 8.37 7.85 2lfbA18 LEU 98 HA 0.02 -0.09 0.32 -0.75 4.35 3.85 2lfbA18 LEU 98 HB2 -0.18 0.04 0.08 -0.04 1.64 1.53 2lfbA18 LEU 98 HB3 -0.25 -0.05 0.04 -0.04 1.64 1.34 2lfbA18 LEU 98 HG -0.58 0.21 0.23 -0.04 1.64 1.45 2lfbA18 LEU 98 HD13 -0.99 -0.01 0.03 -0.04 0.93 -0.08 2lfbA18 LEU 98 HD23 -1.31 -0.05 -0.36 -0.04 0.89 -0.87 2lfbA18 ASN 99 H 0.02 -0.00 -0.07 -0.55 8.53 7.93 2lfbA18 ASN 99 HA -0.01 0.22 0.30 -0.75 4.76 4.51 2lfbA18 ASN 99 HB2 0.02 0.05 0.03 -0.04 2.88 2.93 2lfbA18 ASN 99 HB3 -0.02 0.10 -0.22 -0.04 2.79 2.61 2lfbA18 ASN 99 HD21 0.06 0.05 0.00 -0.04 7.03 7.10 2lfbA18 ASN 99 HD22 0.05 -0.07 -0.01 -0.04 7.74 7.67