============================================================================= 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 -4.686 -3.061 3.861 -99.200 -91.000 TRP 17 1.040 -1.026 -6.116 3.116 -99.200 -91.000 TRP6 17 1.020 -2.367 -7.277 1.524 -99.200 -91.000 PHE 26 1.000 4.863 -17.774 3.385 -99.200 -91.000 TYR 29 0.840 9.036 -10.826 -1.081 -99.200 -91.000 TYR 76 0.840 2.158 -2.139 -8.698 -99.200 -91.000 TRP 78 1.040 2.873 -7.954 -0.790 -99.200 -91.000 TRP6 78 1.020 4.302 -8.895 0.883 -99.200 -91.000 PHE 79 1.000 4.250 -9.020 -4.389 -99.200 -91.000 PHE 88 1.000 16.009 0.159 6.733 -99.200 -91.000 HIS 90 0.900 20.761 -4.945 -2.643 -99.200 -91.000 TYR 97 0.840 23.658 -5.377 -6.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lfbA15 MET 0 HA 0.01 -0.13 0.20 -0.75 4.52 3.84 2lfbA15 MET 0 HB2 0.01 0.06 0.00 -0.04 2.15 2.19 2lfbA15 MET 0 HB3 0.01 -0.05 -0.00 -0.04 2.03 1.95 2lfbA15 MET 0 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 2lfbA15 MET 0 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 2lfbA15 MET 0 HE3 0.01 0.00 0.02 -0.04 2.10 2.08 2lfbA15 ALA 1 H 0.01 0.01 0.10 -0.55 8.40 7.97 2lfbA15 ALA 1 HA 0.02 0.16 0.63 -0.75 4.34 4.39 2lfbA15 ALA 1 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 2lfbA15 ARG 2 H 0.02 -0.01 0.06 -0.55 8.46 7.97 2lfbA15 ARG 2 HA 0.02 0.08 0.41 -0.75 4.34 4.10 2lfbA15 ARG 2 HB2 0.02 0.03 0.00 -0.04 1.90 1.91 2lfbA15 ARG 2 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 2lfbA15 ARG 2 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 2lfbA15 ARG 2 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 2lfbA15 ARG 2 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 2lfbA15 ARG 2 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2lfbA15 ILE 3 H 0.02 0.12 -0.24 -0.55 8.25 7.61 2lfbA15 ILE 3 HA 0.02 -0.00 0.33 -0.75 4.18 3.77 2lfbA15 ILE 3 HB 0.02 0.14 0.33 -0.04 1.89 2.34 2lfbA15 ILE 3 HG12 0.02 0.01 -0.20 -0.04 1.49 1.27 2lfbA15 ILE 3 HG13 0.02 -0.06 0.02 -0.04 1.21 1.15 2lfbA15 ILE 3 HG23 0.02 0.07 -0.28 -0.04 0.93 0.69 2lfbA15 ILE 3 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 2lfbA15 ASP 4 H 0.02 0.34 -0.04 -0.55 8.40 8.18 2lfbA15 ASP 4 HA 0.03 0.11 0.53 -0.75 4.63 4.54 2lfbA15 ASP 4 HB2 0.03 0.03 0.04 -0.04 2.71 2.76 2lfbA15 ASP 4 HB3 0.03 0.13 0.16 -0.04 2.70 2.98 2lfbA15 PRO 5 HA 0.03 0.09 0.45 -0.51 4.44 4.50 2lfbA15 PRO 5 HB2 0.03 -0.01 0.13 -0.04 2.28 2.39 2lfbA15 PRO 5 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 2lfbA15 PRO 5 HG2 0.02 -0.07 -0.02 -0.04 2.03 1.92 2lfbA15 PRO 5 HG3 0.03 0.07 0.00 -0.04 2.03 2.09 2lfbA15 PRO 5 HD2 0.03 0.11 0.19 -0.04 3.68 3.96 2lfbA15 PRO 5 HD3 0.03 0.16 0.14 -0.04 3.65 3.95 2lfbA15 THR 6 H 0.03 0.68 0.07 -0.55 8.28 8.51 2lfbA15 THR 6 HA 0.03 0.04 0.57 -0.75 4.39 4.27 2lfbA15 THR 6 HB 0.03 0.31 -0.12 -0.04 4.32 4.49 2lfbA15 THR 6 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2lfbA15 LYS 7 H 0.04 0.13 -0.08 -0.55 8.42 7.96 2lfbA15 LYS 7 HA 0.05 0.18 0.60 -0.75 4.32 4.40 2lfbA15 LYS 7 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 2lfbA15 LYS 7 HB3 0.09 0.01 0.07 -0.04 1.79 1.92 2lfbA15 LYS 7 HG2 0.07 0.07 -0.45 -0.04 1.46 1.11 2lfbA15 LYS 7 HG3 0.09 0.03 -0.02 -0.04 1.46 1.51 2lfbA15 LYS 7 HD2 0.20 -0.06 0.00 -0.04 1.69 1.79 2lfbA15 LYS 7 HD3 0.10 -0.01 0.10 -0.04 1.68 1.83 2lfbA15 LYS 7 HE2 0.18 -0.08 0.03 -0.04 2.99 3.08 2lfbA15 LYS 7 HE3 0.09 0.17 0.06 -0.04 2.99 3.26 2lfbA15 LYS 8 H 0.03 0.18 -0.14 -0.55 8.42 7.93 2lfbA15 LYS 8 HA 0.02 0.03 0.28 -0.75 4.32 3.90 2lfbA15 LYS 8 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2lfbA15 LYS 8 HB3 0.02 0.01 0.07 -0.04 1.79 1.84 2lfbA15 LYS 8 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2lfbA15 LYS 8 HG3 0.01 0.02 0.07 -0.04 1.46 1.53 2lfbA15 LYS 8 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2lfbA15 LYS 8 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2lfbA15 LYS 8 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2lfbA15 LYS 8 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2lfbA15 GLY 9 H 0.04 0.49 0.42 -0.55 8.43 8.83 2lfbA15 GLY 9 HA2 0.02 -0.02 0.27 -0.51 4.01 3.78 2lfbA15 GLY 9 HA3 0.02 0.10 0.58 -0.51 4.01 4.20 2lfbA15 ARG 10 H 0.04 0.16 0.14 -0.55 8.46 8.26 2lfbA15 ARG 10 HA 0.08 0.11 0.76 -0.75 4.34 4.54 2lfbA15 ARG 10 HB2 0.06 -0.04 0.15 -0.04 1.90 2.03 2lfbA15 ARG 10 HB3 0.08 0.08 0.08 -0.04 1.80 2.00 2lfbA15 ARG 10 HG2 0.05 -0.01 0.07 -0.04 1.67 1.75 2lfbA15 ARG 10 HG3 0.06 -0.00 0.04 -0.04 1.67 1.73 2lfbA15 ARG 10 HD2 0.07 -0.00 0.00 -0.04 3.22 3.25 2lfbA15 ARG 10 HD3 0.09 0.02 0.03 -0.04 3.22 3.32 2lfbA15 ARG 11 H 0.06 0.15 -0.00 -0.55 8.46 8.12 2lfbA15 ARG 11 HA 0.04 0.03 0.53 -0.75 4.34 4.18 2lfbA15 ARG 11 HB2 -0.01 0.03 0.08 -0.04 1.90 1.95 2lfbA15 ARG 11 HB3 0.08 0.03 -0.14 -0.04 1.80 1.73 2lfbA15 ARG 11 HG2 0.02 -0.10 0.07 -0.04 1.67 1.61 2lfbA15 ARG 11 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 2lfbA15 ARG 11 HD2 -0.18 -0.01 -0.04 -0.04 3.22 2.95 2lfbA15 ARG 11 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.10 2lfbA15 ASN 12 H 0.05 -0.03 0.21 -0.55 8.53 8.21 2lfbA15 ASN 12 HA 0.06 0.24 0.76 -0.75 4.76 5.07 2lfbA15 ASN 12 HB2 0.04 0.08 -0.10 -0.04 2.88 2.86 2lfbA15 ASN 12 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 2lfbA15 ASN 12 HD21 0.01 0.02 -0.17 -0.04 7.03 6.86 2lfbA15 ASN 12 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2lfbA15 ARG 13 H 0.04 -0.07 0.18 -0.55 8.46 8.07 2lfbA15 ARG 13 HA 0.01 0.09 0.46 -0.75 4.34 4.15 2lfbA15 ARG 13 HB2 0.02 0.05 0.06 -0.04 1.90 1.99 2lfbA15 ARG 13 HB3 0.02 -0.02 0.15 -0.04 1.80 1.91 2lfbA15 ARG 13 HG2 0.06 -0.24 0.12 -0.04 1.67 1.57 2lfbA15 ARG 13 HG3 0.05 0.12 -0.08 -0.04 1.67 1.72 2lfbA15 ARG 13 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 2lfbA15 ARG 13 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 2lfbA15 PHE 14 H 0.14 -0.16 -0.28 -0.55 8.34 7.49 2lfbA15 PHE 14 HA -0.08 0.12 0.38 -0.75 4.62 4.28 2lfbA15 PHE 14 HB2 -0.12 0.05 0.03 -0.04 3.15 3.07 2lfbA15 PHE 14 HB3 -0.11 -0.09 -0.14 -0.04 3.06 2.68 2lfbA15 PHE 14 HD2 -0.22 0.08 -0.11 -0.04 7.28 7.00 2lfbA15 PHE 14 HE2 -1.00 0.01 -0.08 -0.04 7.38 6.27 2lfbA15 PHE 14 HZ -1.68 -0.13 -0.10 -0.04 7.32 5.36 2lfbA15 LYS 15 H -2.03 0.28 0.08 -0.55 8.42 6.19 2lfbA15 LYS 15 HA -0.43 0.01 0.34 -0.75 4.32 3.49 2lfbA15 LYS 15 HB2 -0.19 0.02 0.02 -0.04 1.87 1.67 2lfbA15 LYS 15 HB3 -0.19 0.25 0.14 -0.04 1.79 1.95 2lfbA15 LYS 15 HG2 -0.28 -0.06 -0.25 -0.04 1.46 0.83 2lfbA15 LYS 15 HG3 -0.24 -0.07 -0.12 -0.04 1.46 1.00 2lfbA15 LYS 15 HD2 -0.09 -0.07 -0.06 -0.04 1.69 1.42 2lfbA15 LYS 15 HD3 -0.09 -0.03 -0.05 -0.04 1.68 1.47 2lfbA15 LYS 15 HE2 -0.07 0.05 -0.00 -0.04 2.99 2.93 2lfbA15 LYS 15 HE3 -0.05 -0.11 -0.01 -0.04 2.99 2.78 2lfbA15 TRP 16 H -0.01 0.16 0.11 -0.55 7.97 7.67 2lfbA15 TRP 16 HA -0.26 0.08 0.71 -0.75 4.62 4.39 2lfbA15 TRP 16 HB2 -0.12 0.03 0.06 -0.04 3.23 3.16 2lfbA15 TRP 16 HB3 -0.14 -0.02 0.03 -0.04 3.23 3.06 2lfbA15 TRP 16 HD1 0.12 0.05 -0.00 -0.04 7.22 7.35 2lfbA15 TRP 16 HE1 0.34 0.05 -0.03 -0.04 10.20 10.52 2lfbA15 TRP 16 HE3 0.02 -0.04 0.01 -0.04 7.59 7.54 2lfbA15 TRP 16 HZ2 0.10 0.06 -0.53 -0.04 7.44 7.03 2lfbA15 TRP 16 HZ3 -0.05 -0.00 -0.02 -0.04 7.13 7.01 2lfbA15 TRP 16 HH2 -0.05 -0.04 -0.08 -0.04 7.19 6.98 2lfbA15 GLY 17 H 0.15 0.05 0.16 -0.55 8.43 8.25 2lfbA15 GLY 17 HA2 -0.01 0.28 0.73 -0.51 4.01 4.50 2lfbA15 GLY 17 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 2lfbA15 PRO 18 HA -0.05 0.11 0.29 -0.51 4.44 4.27 2lfbA15 PRO 18 HB2 -0.04 0.07 -0.00 -0.04 2.28 2.26 2lfbA15 PRO 18 HB3 -0.04 0.08 0.10 -0.04 2.02 2.12 2lfbA15 PRO 18 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2lfbA15 PRO 18 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 2lfbA15 PRO 18 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 2lfbA15 PRO 18 HD3 -0.02 0.23 0.20 -0.04 3.65 4.02 2lfbA15 ALA 19 H -0.01 0.12 -0.26 -0.55 8.40 7.71 2lfbA15 ALA 19 HA -0.02 0.14 0.36 -0.75 4.34 4.07 2lfbA15 ALA 19 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2lfbA15 SER 20 H 0.03 0.07 -0.12 -0.55 8.46 7.90 2lfbA15 SER 20 HA 0.01 0.06 0.43 -0.75 4.49 4.24 2lfbA15 SER 20 HB2 0.18 0.00 0.14 -0.04 3.95 4.23 2lfbA15 SER 20 HB3 0.27 0.01 0.01 -0.04 3.93 4.18 2lfbA15 GLN 21 H -0.09 0.48 -0.38 -0.55 8.47 7.94 2lfbA15 GLN 21 HA -0.47 -0.04 0.42 -0.75 4.36 3.52 2lfbA15 GLN 21 HB2 -0.12 0.06 0.01 -0.04 2.15 2.06 2lfbA15 GLN 21 HB3 -0.13 0.15 0.04 -0.04 2.02 2.04 2lfbA15 GLN 21 HG2 -0.13 0.04 -0.04 -0.04 2.40 2.23 2lfbA15 GLN 21 HG3 -0.21 -0.09 0.01 -0.04 2.39 2.07 2lfbA15 GLN 21 HE21 -0.09 0.04 -0.24 -0.04 6.97 6.64 2lfbA15 GLN 21 HE22 -0.08 -0.00 -0.11 -0.04 7.69 7.45 2lfbA15 GLN 22 H -0.07 0.52 -0.23 -0.55 8.47 8.15 2lfbA15 GLN 22 HA 0.12 0.01 0.34 -0.75 4.36 4.07 2lfbA15 GLN 22 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 2lfbA15 GLN 22 HB3 -0.02 0.10 0.22 -0.04 2.02 2.28 2lfbA15 GLN 22 HG2 0.01 0.10 -0.15 -0.04 2.40 2.32 2lfbA15 GLN 22 HG3 0.06 -0.07 -0.13 -0.04 2.39 2.21 2lfbA15 GLN 22 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 2lfbA15 GLN 22 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2lfbA15 ILE 23 H -0.10 0.41 -0.64 -0.55 8.25 7.36 2lfbA15 ILE 23 HA -0.07 0.10 0.81 -0.75 4.18 4.26 2lfbA15 ILE 23 HB -0.08 0.12 0.11 -0.04 1.89 2.00 2lfbA15 ILE 23 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.36 2lfbA15 ILE 23 HG13 -0.00 0.06 -0.32 -0.04 1.21 0.91 2lfbA15 ILE 23 HG23 -0.07 -0.03 -0.08 -0.04 0.93 0.71 2lfbA15 ILE 23 HD13 0.00 0.01 -0.20 -0.04 0.88 0.66 2lfbA15 LEU 24 H -0.45 0.60 0.20 -0.55 8.37 8.18 2lfbA15 LEU 24 HA -0.83 -0.00 0.45 -0.75 4.35 3.22 2lfbA15 LEU 24 HB2 -1.06 0.07 0.24 -0.04 1.64 0.85 2lfbA15 LEU 24 HB3 -2.92 0.01 -0.02 -0.04 1.64 -1.34 2lfbA15 LEU 24 HG -1.33 0.09 -0.06 -0.04 1.64 0.30 2lfbA15 LEU 24 HD13 -2.48 -0.01 -0.05 -0.04 0.93 -1.65 2lfbA15 LEU 24 HD23 -2.42 -0.01 0.00 -0.04 0.89 -1.58 2lfbA15 PHE 25 H -0.15 0.73 -0.04 -0.55 8.34 8.33 2lfbA15 PHE 25 HA 0.08 0.04 0.40 -0.75 4.62 4.39 2lfbA15 PHE 25 HB2 -0.04 -0.01 0.03 -0.04 3.15 3.10 2lfbA15 PHE 25 HB3 -0.15 0.17 0.06 -0.04 3.06 3.10 2lfbA15 PHE 25 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.10 2lfbA15 PHE 25 HE2 -0.01 0.06 -0.01 -0.04 7.38 7.38 2lfbA15 PHE 25 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 2lfbA15 GLN 26 H -0.40 0.15 -0.65 -0.55 8.47 7.03 2lfbA15 GLN 26 HA -1.22 0.04 0.08 -0.75 4.36 2.51 2lfbA15 GLN 26 HB2 -0.30 -0.03 0.10 -0.04 2.15 1.87 2lfbA15 GLN 26 HB3 -0.27 0.28 0.22 -0.04 2.02 2.20 2lfbA15 GLN 26 HG2 -0.13 0.15 0.12 -0.04 2.40 2.50 2lfbA15 GLN 26 HG3 -0.12 -0.07 -0.16 -0.04 2.39 2.00 2lfbA15 GLN 26 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2lfbA15 GLN 26 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 2lfbA15 ALA 27 H -0.12 0.55 -0.19 -0.55 8.40 8.10 2lfbA15 ALA 27 HA 0.03 -0.05 0.44 -0.75 4.34 4.01 2lfbA15 ALA 27 HB3 0.23 0.03 0.05 -0.04 1.41 1.67 2lfbA15 TYR 28 H 0.29 0.48 -0.23 -0.55 8.29 8.28 2lfbA15 TYR 28 HA 0.30 0.01 0.19 -0.75 4.56 4.30 2lfbA15 TYR 28 HB2 0.42 0.04 0.10 -0.04 3.06 3.59 2lfbA15 TYR 28 HB3 0.17 0.05 0.02 -0.04 2.98 3.18 2lfbA15 TYR 28 HD2 0.13 0.01 -0.06 -0.04 7.15 7.19 2lfbA15 TYR 28 HE2 -0.17 -0.01 0.00 -0.04 6.85 6.63 2lfbA15 GLU 29 H -0.01 0.58 -0.32 -0.55 8.60 8.31 2lfbA15 GLU 29 HA 0.07 0.00 0.39 -0.75 4.29 3.99 2lfbA15 GLU 29 HB2 -0.18 0.01 0.06 -0.04 2.09 1.94 2lfbA15 GLU 29 HB3 -0.15 0.10 0.14 -0.04 1.99 2.03 2lfbA15 GLU 29 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.24 2lfbA15 GLU 29 HG3 0.00 0.00 -0.09 -0.04 2.34 2.22 2lfbA15 ARG 30 H -0.05 0.47 -0.05 -0.55 8.46 8.28 2lfbA15 ARG 30 HA -0.03 0.03 0.18 -0.75 4.34 3.77 2lfbA15 ARG 30 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.80 2lfbA15 ARG 30 HB3 -0.04 -0.03 0.08 -0.04 1.80 1.77 2lfbA15 ARG 30 HG2 -0.04 0.13 0.03 -0.04 1.67 1.75 2lfbA15 ARG 30 HG3 -0.00 0.14 0.21 -0.04 1.67 1.97 2lfbA15 ARG 30 HD2 0.01 -0.09 -0.00 -0.04 3.22 3.09 2lfbA15 ARG 30 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2lfbA15 GLN 31 H -0.01 0.70 -0.18 -0.55 8.47 8.43 2lfbA15 GLN 31 HA -0.09 0.06 0.40 -0.75 4.36 3.98 2lfbA15 GLN 31 HB2 -0.10 0.06 0.05 -0.04 2.15 2.12 2lfbA15 GLN 31 HB3 -0.06 0.12 0.07 -0.04 2.02 2.11 2lfbA15 GLN 31 HG2 -0.03 -0.05 -0.13 -0.04 2.40 2.15 2lfbA15 GLN 31 HG3 -0.07 -0.04 -0.01 -0.04 2.39 2.23 2lfbA15 GLN 31 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2lfbA15 GLN 31 HE22 -0.02 -0.08 0.04 -0.04 7.69 7.58 2lfbA15 LYS 32 H -0.18 0.28 0.01 -0.55 8.42 7.98 2lfbA15 LYS 32 HA -0.44 -0.02 0.42 -0.75 4.32 3.53 2lfbA15 LYS 32 HB2 -0.55 0.21 0.17 -0.04 1.87 1.67 2lfbA15 LYS 32 HB3 -0.31 -0.05 0.08 -0.04 1.79 1.47 2lfbA15 LYS 32 HG2 -0.45 -0.01 -0.12 -0.04 1.46 0.84 2lfbA15 LYS 32 HG3 -1.50 -0.04 0.06 -0.04 1.46 -0.06 2lfbA15 LYS 32 HD2 -0.23 -0.01 -0.03 -0.04 1.69 1.38 2lfbA15 LYS 32 HD3 -0.23 -0.03 -0.02 -0.04 1.68 1.35 2lfbA15 LYS 32 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.87 2lfbA15 LYS 32 HE3 -0.21 0.02 -0.00 -0.04 2.99 2.76 2lfbA15 ASN 33 H -0.22 0.01 -0.49 -0.55 8.53 7.28 2lfbA15 ASN 33 HA -0.31 0.15 0.67 -0.75 4.76 4.51 2lfbA15 ASN 33 HB2 -0.15 -0.07 0.08 -0.04 2.88 2.70 2lfbA15 ASN 33 HB3 -0.15 0.04 -0.07 -0.04 2.79 2.57 2lfbA15 ASN 33 HD21 -0.13 -0.04 -0.01 -0.04 7.03 6.80 2lfbA15 ASN 33 HD22 -0.12 0.02 -0.03 -0.04 7.74 7.57 2lfbA15 PRO 34 HA -0.28 -0.06 0.34 -0.51 4.44 3.93 2lfbA15 PRO 34 HB2 -0.19 -0.01 -0.09 -0.04 2.28 1.94 2lfbA15 PRO 34 HB3 -0.67 -0.02 -0.00 -0.04 2.02 1.29 2lfbA15 PRO 34 HG2 -0.40 0.03 0.09 -0.04 2.03 1.71 2lfbA15 PRO 34 HG3 -0.89 -0.00 0.04 -0.04 2.03 1.13 2lfbA15 PRO 34 HD2 -0.57 0.12 0.25 -0.04 3.68 3.45 2lfbA15 PRO 34 HD3 -1.48 0.20 0.00 -0.04 3.65 2.33 2lfbA15 SER 35 H -0.08 -0.06 0.11 -0.55 8.46 7.87 2lfbA15 SER 35 HA -0.05 0.26 0.78 -0.75 4.49 4.73 2lfbA15 SER 35 HB2 -0.03 0.02 0.10 -0.04 3.95 3.99 2lfbA15 SER 35 HB3 -0.06 0.19 0.04 -0.04 3.93 4.06 2lfbA15 LYS 36 H -0.01 0.00 0.07 -0.55 8.42 7.93 2lfbA15 LYS 36 HA 0.02 0.25 0.82 -0.75 4.32 4.66 2lfbA15 LYS 36 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 2lfbA15 LYS 36 HB3 0.01 -0.09 0.18 -0.04 1.79 1.84 2lfbA15 LYS 36 HG2 0.02 0.10 0.08 -0.04 1.46 1.61 2lfbA15 LYS 36 HG3 0.01 0.06 -0.02 -0.04 1.46 1.46 2lfbA15 LYS 36 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2lfbA15 LYS 36 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2lfbA15 LYS 36 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 2lfbA15 LYS 36 HE3 0.02 -0.08 -0.15 -0.04 2.99 2.74 2lfbA15 GLU 37 H 0.01 0.24 0.16 -0.55 8.60 8.46 2lfbA15 GLU 37 HA 0.02 0.08 0.40 -0.75 4.29 4.04 2lfbA15 GLU 37 HB2 0.01 0.09 0.17 -0.04 2.09 2.31 2lfbA15 GLU 37 HB3 0.01 -0.04 0.15 -0.04 1.99 2.06 2lfbA15 GLU 37 HG2 0.02 -0.08 -0.15 -0.04 2.34 2.09 2lfbA15 GLU 37 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2lfbA15 GLU 38 H 0.01 0.08 -0.17 -0.55 8.60 7.97 2lfbA15 GLU 38 HA 0.05 0.06 0.24 -0.75 4.29 3.89 2lfbA15 GLU 38 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 2lfbA15 GLU 38 HB3 0.00 -0.15 0.07 -0.04 1.99 1.87 2lfbA15 GLU 38 HG2 0.14 -0.07 0.01 -0.04 2.34 2.39 2lfbA15 GLU 38 HG3 0.07 0.17 -0.02 -0.04 2.34 2.52 2lfbA15 ARG 39 H 0.07 0.35 -0.31 -0.55 8.46 8.02 2lfbA15 ARG 39 HA 0.20 0.04 0.30 -0.75 4.34 4.13 2lfbA15 ARG 39 HB2 0.09 0.11 0.10 -0.04 1.90 2.16 2lfbA15 ARG 39 HB3 0.15 -0.05 -0.03 -0.04 1.80 1.83 2lfbA15 ARG 39 HG2 0.18 0.00 -0.05 -0.04 1.67 1.77 2lfbA15 ARG 39 HG3 0.09 -0.12 -0.11 -0.04 1.67 1.50 2lfbA15 ARG 39 HD2 0.08 0.13 -0.17 -0.04 3.22 3.22 2lfbA15 ARG 39 HD3 0.05 -0.04 -0.33 -0.04 3.22 2.86 2lfbA15 GLU 40 H 0.07 0.32 -0.09 -0.55 8.60 8.35 2lfbA15 GLU 40 HA 0.06 0.00 0.52 -0.75 4.29 4.11 2lfbA15 GLU 40 HB2 0.03 0.01 0.11 -0.04 2.09 2.21 2lfbA15 GLU 40 HB3 0.04 0.00 0.07 -0.04 1.99 2.06 2lfbA15 GLU 40 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 2lfbA15 GLU 40 HG3 0.04 0.05 -0.08 -0.04 2.34 2.30 2lfbA15 THR 41 H 0.05 0.75 -0.01 -0.55 8.28 8.52 2lfbA15 THR 41 HA 0.03 -0.02 0.41 -0.75 4.39 4.06 2lfbA15 THR 41 HB 0.03 0.05 -0.05 -0.04 4.32 4.31 2lfbA15 THR 41 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 2lfbA15 LEU 42 H 0.09 0.68 -0.18 -0.55 8.37 8.41 2lfbA15 LEU 42 HA 0.03 -0.02 0.33 -0.75 4.35 3.94 2lfbA15 LEU 42 HB2 0.16 0.16 0.25 -0.04 1.64 2.16 2lfbA15 LEU 42 HB3 0.10 -0.09 -0.02 -0.04 1.64 1.59 2lfbA15 LEU 42 HG 0.12 0.06 0.05 -0.04 1.64 1.83 2lfbA15 LEU 42 HD13 0.36 -0.02 -0.05 -0.04 0.93 1.18 2lfbA15 LEU 42 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 2lfbA15 VAL 43 H 0.10 0.63 -0.07 -0.55 8.24 8.35 2lfbA15 VAL 43 HA 0.12 -0.02 0.39 -0.75 4.13 3.87 2lfbA15 VAL 43 HB 0.07 0.11 0.09 -0.04 2.12 2.35 2lfbA15 VAL 43 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.81 2lfbA15 VAL 43 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 2lfbA15 GLU 44 H 0.05 0.62 -0.16 -0.55 8.60 8.56 2lfbA15 GLU 44 HA 0.03 0.02 0.41 -0.75 4.29 3.99 2lfbA15 GLU 44 HB2 0.03 0.08 0.07 -0.04 2.09 2.22 2lfbA15 GLU 44 HB3 0.03 0.03 0.22 -0.04 1.99 2.23 2lfbA15 GLU 44 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 2lfbA15 GLU 44 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 2lfbA15 GLU 45 H 0.03 0.78 0.11 -0.55 8.60 8.97 2lfbA15 GLU 45 HA 0.02 -0.00 0.36 -0.75 4.29 3.91 2lfbA15 GLU 45 HB2 0.01 0.23 0.15 -0.04 2.09 2.45 2lfbA15 GLU 45 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2lfbA15 GLU 45 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2lfbA15 GLU 45 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2lfbA15 CYS 46 H 0.05 0.60 -0.26 -0.55 8.50 8.34 2lfbA15 CYS 46 HA 0.07 -0.06 0.42 -0.75 4.58 4.26 2lfbA15 CYS 46 HB2 0.17 0.03 0.12 -0.04 2.97 3.25 2lfbA15 CYS 46 HB3 0.13 0.11 0.16 -0.04 2.97 3.33 2lfbA15 ASN 47 H 0.05 0.67 -0.16 -0.55 8.53 8.54 2lfbA15 ASN 47 HA 0.03 -0.06 0.36 -0.75 4.76 4.34 2lfbA15 ASN 47 HB2 0.03 0.19 0.29 -0.04 2.88 3.35 2lfbA15 ASN 47 HB3 0.02 -0.04 0.02 -0.04 2.79 2.74 2lfbA15 ASN 47 HD21 0.04 0.47 0.06 -0.04 7.03 7.56 2lfbA15 ASN 47 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 2lfbA15 ARG 48 H 0.03 0.59 -0.18 -0.55 8.46 8.35 2lfbA15 ARG 48 HA 0.02 0.00 0.39 -0.75 4.34 4.00 2lfbA15 ARG 48 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 2lfbA15 ARG 48 HB3 0.02 0.10 0.22 -0.04 1.80 2.10 2lfbA15 ARG 48 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.52 2lfbA15 ARG 48 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2lfbA15 ARG 48 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2lfbA15 ARG 48 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2lfbA15 ALA 49 H 0.03 0.78 0.06 -0.55 8.40 8.72 2lfbA15 ALA 49 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 2lfbA15 ALA 49 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2lfbA15 GLU 50 H 0.04 0.70 -0.32 -0.55 8.60 8.47 2lfbA15 GLU 50 HA 0.04 -0.04 0.31 -0.75 4.29 3.84 2lfbA15 GLU 50 HB2 0.08 -0.03 0.04 -0.04 2.09 2.14 2lfbA15 GLU 50 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 2lfbA15 GLU 50 HG2 0.05 -0.04 -0.08 -0.04 2.34 2.23 2lfbA15 GLU 50 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 2lfbA15 CYS 51 H 0.02 0.54 -0.11 -0.55 8.50 8.40 2lfbA15 CYS 51 HA 0.01 0.05 0.68 -0.75 4.58 4.57 2lfbA15 CYS 51 HB2 0.01 -0.08 -0.07 -0.04 2.97 2.79 2lfbA15 CYS 51 HB3 0.01 0.15 0.18 -0.04 2.97 3.27 2lfbA15 ILE 52 H 0.01 0.50 -0.12 -0.55 8.25 8.09 2lfbA15 ILE 52 HA 0.01 0.03 0.24 -0.75 4.18 3.70 2lfbA15 ILE 52 HB 0.01 0.07 0.19 -0.04 1.89 2.11 2lfbA15 ILE 52 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 2lfbA15 ILE 52 HG13 0.01 0.15 0.05 -0.04 1.21 1.38 2lfbA15 ILE 52 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 2lfbA15 ILE 52 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 2lfbA15 GLN 53 H 0.01 0.54 -0.08 -0.55 8.47 8.40 2lfbA15 GLN 53 HA 0.00 0.01 0.37 -0.75 4.36 4.00 2lfbA15 GLN 53 HB2 0.00 -0.04 0.13 -0.04 2.15 2.20 2lfbA15 GLN 53 HB3 0.01 -0.06 0.13 -0.04 2.02 2.05 2lfbA15 GLN 53 HG2 0.02 0.10 0.08 -0.04 2.40 2.55 2lfbA15 GLN 53 HG3 0.01 0.11 -0.20 -0.04 2.39 2.27 2lfbA15 GLN 53 HE21 0.03 0.09 -0.10 -0.04 6.97 6.95 2lfbA15 GLN 53 HE22 0.04 -0.12 -0.01 -0.04 7.69 7.56 2lfbA15 ARG 54 H 0.01 0.37 -0.74 -0.55 8.46 7.54 2lfbA15 ARG 54 HA 0.00 0.11 0.73 -0.75 4.34 4.43 2lfbA15 ARG 54 HB2 0.01 0.07 0.06 -0.04 1.90 2.00 2lfbA15 ARG 54 HB3 0.00 -0.05 0.12 -0.04 1.80 1.83 2lfbA15 ARG 54 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 2lfbA15 ARG 54 HG3 0.01 -0.04 -0.41 -0.04 1.67 1.19 2lfbA15 ARG 54 HD2 0.01 0.14 0.06 -0.04 3.22 3.39 2lfbA15 ARG 54 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 2lfbA15 GLY 55 H 0.00 0.52 0.05 -0.55 8.43 8.46 2lfbA15 GLY 55 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 2lfbA15 GLY 55 HA3 0.00 -0.01 0.45 -0.51 4.01 3.94 2lfbA15 VAL 56 H 0.01 0.51 -0.19 -0.55 8.24 8.01 2lfbA15 VAL 56 HA 0.00 0.07 0.55 -0.75 4.13 4.00 2lfbA15 VAL 56 HB 0.01 -0.02 0.09 -0.04 2.12 2.15 2lfbA15 VAL 56 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 2lfbA15 VAL 56 HG23 0.00 0.01 -0.05 -0.04 0.95 0.88 2lfbA15 SER 57 H 0.00 0.13 0.09 -0.55 8.46 8.14 2lfbA15 SER 57 HA 0.00 0.14 0.39 -0.75 4.49 4.27 2lfbA15 SER 57 HB2 0.00 0.06 0.17 -0.04 3.95 4.14 2lfbA15 SER 57 HB3 0.00 -0.20 0.01 -0.04 3.93 3.70 2lfbA15 PRO 58 HA 0.01 0.13 0.22 -0.51 4.44 4.28 2lfbA15 PRO 58 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2lfbA15 PRO 58 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2lfbA15 PRO 58 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 2lfbA15 PRO 58 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2lfbA15 PRO 58 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 2lfbA15 PRO 58 HD3 0.01 0.30 0.21 -0.04 3.65 4.13 2lfbA15 SER 59 H 0.00 0.14 -0.20 -0.55 8.46 7.86 2lfbA15 SER 59 HA 0.01 0.08 0.42 -0.75 4.49 4.24 2lfbA15 SER 59 HB2 0.00 0.05 -0.03 -0.04 3.95 3.93 2lfbA15 SER 59 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 2lfbA15 GLN 60 H 0.00 0.27 -0.63 -0.55 8.47 7.57 2lfbA15 GLN 60 HA 0.00 0.13 0.72 -0.75 4.36 4.45 2lfbA15 GLN 60 HB2 0.00 -0.04 0.01 -0.04 2.15 2.07 2lfbA15 GLN 60 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2lfbA15 GLN 60 HG2 0.00 -0.10 0.12 -0.04 2.40 2.39 2lfbA15 GLN 60 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 2lfbA15 GLN 60 HE21 0.00 -0.03 0.08 -0.04 6.97 6.97 2lfbA15 GLN 60 HE22 0.00 0.04 0.04 -0.04 7.69 7.74 2lfbA15 ALA 61 H 0.01 0.52 -0.46 -0.55 8.40 7.92 2lfbA15 ALA 61 HA 0.01 0.06 0.22 -0.75 4.34 3.88 2lfbA15 ALA 61 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2lfbA15 GLN 62 H 0.00 0.15 -0.44 -0.55 8.47 7.63 2lfbA15 GLN 62 HA -0.00 0.05 0.16 -0.75 4.36 3.81 2lfbA15 GLN 62 HB2 -0.00 0.03 0.06 -0.04 2.15 2.20 2lfbA15 GLN 62 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 2lfbA15 GLN 62 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 2lfbA15 GLN 62 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.40 2lfbA15 GLN 62 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.80 2lfbA15 GLN 62 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 2lfbA15 GLY 63 H 0.00 0.56 -0.48 -0.55 8.43 7.96 2lfbA15 GLY 63 HA2 -0.00 -0.00 0.44 -0.51 4.01 3.93 2lfbA15 GLY 63 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 2lfbA15 LEU 64 H 0.00 0.56 -0.28 -0.55 8.37 8.10 2lfbA15 LEU 64 HA 0.01 0.02 0.40 -0.75 4.35 4.02 2lfbA15 LEU 64 HB2 -0.00 0.04 0.00 -0.04 1.64 1.64 2lfbA15 LEU 64 HB3 0.00 -0.20 -0.13 -0.04 1.64 1.27 2lfbA15 LEU 64 HG 0.01 0.12 0.07 -0.04 1.64 1.81 2lfbA15 LEU 64 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.76 2lfbA15 LEU 64 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2lfbA15 GLY 65 H -0.01 0.61 -0.34 -0.55 8.43 8.14 2lfbA15 GLY 65 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 2lfbA15 GLY 65 HA3 -0.01 0.05 0.23 -0.51 4.01 3.77 2lfbA15 SER 66 H -0.00 0.19 0.22 -0.55 8.46 8.31 2lfbA15 SER 66 HA -0.00 0.01 0.37 -0.75 4.49 4.11 2lfbA15 SER 66 HB2 0.00 -0.03 0.16 -0.04 3.95 4.05 2lfbA15 SER 66 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2lfbA15 ASN 67 H 0.01 0.50 -0.04 -0.55 8.53 8.46 2lfbA15 ASN 67 HA 0.13 0.05 0.44 -0.75 4.76 4.63 2lfbA15 ASN 67 HB2 0.03 0.01 0.05 -0.04 2.88 2.93 2lfbA15 ASN 67 HB3 0.06 -0.08 -0.01 -0.04 2.79 2.72 2lfbA15 ASN 67 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2lfbA15 ASN 67 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.68 2lfbA15 LEU 68 H -0.01 0.06 -0.76 -0.55 8.37 7.12 2lfbA15 LEU 68 HA -0.02 -0.13 0.04 -0.75 4.35 3.49 2lfbA15 LEU 68 HB2 -0.02 -0.13 -0.12 -0.04 1.64 1.33 2lfbA15 LEU 68 HB3 -0.06 0.16 0.01 -0.04 1.64 1.72 2lfbA15 LEU 68 HG -0.04 0.14 -0.12 -0.04 1.64 1.57 2lfbA15 LEU 68 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2lfbA15 LEU 68 HD23 -0.04 -0.04 -0.08 -0.04 0.89 0.68 2lfbA15 VAL 69 H -0.05 -0.00 0.00 -0.55 8.24 7.64 2lfbA15 VAL 69 HA -0.46 0.13 0.60 -0.75 4.13 3.65 2lfbA15 VAL 69 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2lfbA15 VAL 69 HG13 0.10 -0.02 -0.02 -0.04 0.97 0.98 2lfbA15 VAL 69 HG23 -0.27 0.01 -0.02 -0.04 0.95 0.63 2lfbA15 THR 70 H -0.18 0.19 0.25 -0.55 8.28 8.00 2lfbA15 THR 70 HA -0.02 0.19 0.65 -0.75 4.39 4.45 2lfbA15 THR 70 HB -0.05 -0.11 0.11 -0.04 4.32 4.23 2lfbA15 THR 70 HG23 -0.11 0.11 -0.28 -0.04 1.22 0.90 2lfbA15 GLU 71 H 0.02 0.28 0.16 -0.55 8.60 8.51 2lfbA15 GLU 71 HA 0.13 0.11 0.20 -0.75 4.29 3.98 2lfbA15 GLU 71 HB2 0.04 -0.00 0.19 -0.04 2.09 2.28 2lfbA15 GLU 71 HB3 0.09 0.08 0.06 -0.04 1.99 2.18 2lfbA15 GLU 71 HG2 0.04 0.08 0.04 -0.04 2.34 2.46 2lfbA15 GLU 71 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 2lfbA15 VAL 72 H 0.04 0.14 0.03 -0.55 8.24 7.89 2lfbA15 VAL 72 HA 0.16 0.10 0.41 -0.75 4.13 4.05 2lfbA15 VAL 72 HB 0.00 0.02 0.10 -0.04 2.12 2.20 2lfbA15 VAL 72 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 2lfbA15 VAL 72 HG23 0.04 0.03 0.01 -0.04 0.95 0.98 2lfbA15 ARG 73 H 0.03 0.15 -0.85 -0.55 8.46 7.24 2lfbA15 ARG 73 HA -0.04 0.12 0.55 -0.75 4.34 4.22 2lfbA15 ARG 73 HB2 -0.32 -0.08 0.17 -0.04 1.90 1.63 2lfbA15 ARG 73 HB3 -0.21 0.00 0.15 -0.04 1.80 1.71 2lfbA15 ARG 73 HG2 -1.55 0.05 0.04 -0.04 1.67 0.16 2lfbA15 ARG 73 HG3 -0.97 -0.01 -0.00 -0.04 1.67 0.64 2lfbA15 ARG 73 HD2 -2.26 0.03 -0.04 -0.04 3.22 0.91 2lfbA15 ARG 73 HD3 -0.57 -0.04 -0.02 -0.04 3.22 2.54 2lfbA15 VAL 74 H 0.32 0.41 0.06 -0.55 8.24 8.48 2lfbA15 VAL 74 HA 0.64 0.01 0.41 -0.75 4.13 4.44 2lfbA15 VAL 74 HB 0.35 0.13 0.24 -0.04 2.12 2.80 2lfbA15 VAL 74 HG13 0.52 0.00 -0.06 -0.04 0.97 1.39 2lfbA15 VAL 74 HG23 0.32 0.01 0.02 -0.04 0.95 1.27 2lfbA15 TYR 75 H 0.41 0.64 -0.02 -0.55 8.29 8.77 2lfbA15 TYR 75 HA 0.28 0.02 0.30 -0.75 4.56 4.40 2lfbA15 TYR 75 HB2 0.14 0.01 0.07 -0.04 3.06 3.24 2lfbA15 TYR 75 HB3 0.12 0.09 0.11 -0.04 2.98 3.26 2lfbA15 TYR 75 HD2 0.09 -0.00 -0.08 -0.04 7.15 7.11 2lfbA15 TYR 75 HE2 0.03 0.04 -0.00 -0.04 6.85 6.87 2lfbA15 ASN 76 H 0.33 0.55 -0.26 -0.55 8.53 8.60 2lfbA15 ASN 76 HA 0.19 0.03 0.49 -0.75 4.76 4.72 2lfbA15 ASN 76 HB2 0.17 -0.04 0.16 -0.04 2.88 3.13 2lfbA15 ASN 76 HB3 0.18 0.09 0.21 -0.04 2.79 3.24 2lfbA15 ASN 76 HD21 0.08 0.07 0.09 -0.04 7.03 7.23 2lfbA15 ASN 76 HD22 0.06 -0.08 0.04 -0.04 7.74 7.72 2lfbA15 TRP 77 H 0.55 0.58 -0.10 -0.55 7.97 8.46 2lfbA15 TRP 77 HA 0.18 0.02 0.45 -0.75 4.62 4.52 2lfbA15 TRP 77 HB2 0.01 -0.06 0.09 -0.04 3.23 3.23 2lfbA15 TRP 77 HB3 0.29 0.10 0.18 -0.04 3.23 3.76 2lfbA15 TRP 77 HD1 -0.56 0.06 0.16 -0.04 7.22 6.84 2lfbA15 TRP 77 HE1 -2.61 0.02 -0.01 -0.04 10.20 7.55 2lfbA15 TRP 77 HE3 -0.33 0.00 -0.01 -0.04 7.59 7.21 2lfbA15 TRP 77 HZ2 -0.24 0.13 -0.13 -0.04 7.44 7.17 2lfbA15 TRP 77 HZ3 -0.33 0.01 -0.05 -0.04 7.13 6.72 2lfbA15 TRP 77 HH2 -0.47 0.01 -0.13 -0.04 7.19 6.55 2lfbA15 PHE 78 H -0.14 0.61 0.01 -0.55 8.34 8.27 2lfbA15 PHE 78 HA -0.91 0.00 0.46 -0.75 4.62 3.42 2lfbA15 PHE 78 HB2 -0.29 0.09 0.17 -0.04 3.15 3.09 2lfbA15 PHE 78 HB3 -0.31 0.05 0.06 -0.04 3.06 2.81 2lfbA15 PHE 78 HD2 -0.07 0.00 -0.01 -0.04 7.28 7.15 2lfbA15 PHE 78 HE2 0.19 -0.04 -0.09 -0.04 7.38 7.40 2lfbA15 PHE 78 HZ 0.27 -0.05 -0.17 -0.04 7.32 7.33 2lfbA15 ALA 79 H -0.05 0.67 -0.01 -0.55 8.40 8.45 2lfbA15 ALA 79 HA -0.08 0.00 0.37 -0.75 4.34 3.88 2lfbA15 ALA 79 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 2lfbA15 ASN 80 H -0.04 0.42 -0.53 -0.55 8.53 7.83 2lfbA15 ASN 80 HA -0.00 0.06 0.81 -0.75 4.76 4.87 2lfbA15 ASN 80 HB2 0.06 0.14 0.23 -0.04 2.88 3.27 2lfbA15 ASN 80 HB3 0.03 -0.10 0.03 -0.04 2.79 2.71 2lfbA15 ASN 80 HD21 0.18 -0.04 -0.04 -0.04 7.03 7.08 2lfbA15 ASN 80 HD22 0.12 -0.04 -0.01 -0.04 7.74 7.77 2lfbA15 ARG 81 H -0.27 0.71 0.19 -0.55 8.46 8.54 2lfbA15 ARG 81 HA -0.18 -0.03 0.50 -0.75 4.34 3.87 2lfbA15 ARG 81 HB2 -0.46 0.12 0.27 -0.04 1.90 1.78 2lfbA15 ARG 81 HB3 -0.25 -0.04 0.04 -0.04 1.80 1.52 2lfbA15 ARG 81 HG2 -0.86 0.10 0.09 -0.04 1.67 0.96 2lfbA15 ARG 81 HG3 -2.04 -0.04 -0.00 -0.04 1.67 -0.45 2lfbA15 ARG 81 HD2 -0.24 -0.03 0.05 -0.04 3.22 2.96 2lfbA15 ARG 81 HD3 -0.19 -0.03 -0.00 -0.04 3.22 2.96 2lfbA15 ARG 82 H -0.10 0.76 -0.06 -0.55 8.46 8.50 2lfbA15 ARG 82 HA -0.05 -0.00 0.38 -0.75 4.34 3.92 2lfbA15 ARG 82 HB2 -0.05 0.18 -0.02 -0.04 1.90 1.98 2lfbA15 ARG 82 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 2lfbA15 ARG 82 HG2 -0.08 -0.00 0.05 -0.04 1.67 1.60 2lfbA15 ARG 82 HG3 -0.09 -0.02 -0.04 -0.04 1.67 1.48 2lfbA15 ARG 82 HD2 -0.06 0.03 -0.00 -0.04 3.22 3.14 2lfbA15 ARG 82 HD3 -0.08 -0.04 0.01 -0.04 3.22 3.07 2lfbA15 LYS 83 H -0.03 0.33 -0.50 -0.55 8.42 7.67 2lfbA15 LYS 83 HA 0.03 0.01 0.39 -0.75 4.32 4.00 2lfbA15 LYS 83 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 2lfbA15 LYS 83 HB3 -0.00 0.13 0.18 -0.04 1.79 2.06 2lfbA15 LYS 83 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 2lfbA15 LYS 83 HG3 0.03 -0.02 -0.14 -0.04 1.46 1.29 2lfbA15 LYS 83 HD2 0.08 -0.09 0.02 -0.04 1.69 1.67 2lfbA15 LYS 83 HD3 0.04 0.02 -0.02 -0.04 1.68 1.69 2lfbA15 LYS 83 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2lfbA15 LYS 83 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 2lfbA15 GLU 84 H -0.03 0.63 0.04 -0.55 8.60 8.69 2lfbA15 GLU 84 HA -0.05 0.01 0.50 -0.75 4.29 3.99 2lfbA15 GLU 84 HB2 -0.07 0.02 0.11 -0.04 2.09 2.12 2lfbA15 GLU 84 HB3 -0.05 0.11 0.15 -0.04 1.99 2.16 2lfbA15 GLU 84 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 2lfbA15 GLU 84 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.20 2lfbA15 GLU 85 H 0.01 0.61 -0.35 -0.55 8.60 8.32 2lfbA15 GLU 85 HA 0.06 0.02 0.34 -0.75 4.29 3.96 2lfbA15 GLU 85 HB2 -0.00 0.18 0.10 -0.04 2.09 2.34 2lfbA15 GLU 85 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.95 2lfbA15 GLU 85 HG2 -0.03 0.00 -0.01 -0.04 2.34 2.26 2lfbA15 GLU 85 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.27 2lfbA15 ALA 86 H 0.03 0.76 0.08 -0.55 8.40 8.73 2lfbA15 ALA 86 HA 0.10 -0.15 0.31 -0.75 4.34 3.84 2lfbA15 ALA 86 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 2lfbA15 PHE 87 H 0.23 0.63 -0.35 -0.55 8.34 8.29 2lfbA15 PHE 87 HA 0.03 -0.00 0.42 -0.75 4.62 4.31 2lfbA15 PHE 87 HB2 0.02 -0.04 0.09 -0.04 3.15 3.17 2lfbA15 PHE 87 HB3 0.01 0.21 0.18 -0.04 3.06 3.42 2lfbA15 PHE 87 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 2lfbA15 PHE 87 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.28 2lfbA15 PHE 87 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 2lfbA15 ARG 88 H 0.19 0.47 -0.27 -0.55 8.46 8.30 2lfbA15 ARG 88 HA -0.11 0.03 0.65 -0.75 4.34 4.15 2lfbA15 ARG 88 HB2 0.14 -0.03 0.10 -0.04 1.90 2.06 2lfbA15 ARG 88 HB3 0.11 0.17 0.22 -0.04 1.80 2.25 2lfbA15 ARG 88 HG2 0.06 -0.03 -0.01 -0.04 1.67 1.65 2lfbA15 ARG 88 HG3 0.07 0.01 -0.23 -0.04 1.67 1.48 2lfbA15 ARG 88 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2lfbA15 ARG 88 HD3 -0.00 -0.06 0.03 -0.04 3.22 3.14 2lfbA15 HIS 89 H 0.14 0.56 -0.00 -0.55 8.41 8.56 2lfbA15 HIS 89 HA -0.00 0.07 0.20 -0.75 4.63 4.14 2lfbA15 HIS 89 HB2 -0.03 0.09 -0.04 -0.04 3.26 3.24 2lfbA15 HIS 89 HB3 -0.02 -0.09 0.07 -0.04 3.20 3.12 2lfbA15 HIS 89 HD2 -0.13 -0.31 -0.03 -0.04 6.97 6.45 2lfbA15 HIS 89 HE1 -0.46 0.06 0.03 -0.04 7.75 7.34 2lfbA15 LYS 90 H -0.00 0.25 -0.84 -0.55 8.42 7.27 2lfbA15 LYS 90 HA -0.05 0.21 0.77 -0.75 4.32 4.50 2lfbA15 LYS 90 HB2 -0.03 -0.00 0.16 -0.04 1.87 1.96 2lfbA15 LYS 90 HB3 -0.00 -0.09 0.01 -0.04 1.79 1.66 2lfbA15 LYS 90 HG2 -0.08 0.14 0.00 -0.04 1.46 1.48 2lfbA15 LYS 90 HG3 -0.12 -0.00 -0.14 -0.04 1.46 1.15 2lfbA15 LYS 90 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2lfbA15 LYS 90 HD3 -0.09 0.01 0.02 -0.04 1.68 1.57 2lfbA15 LYS 90 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 2lfbA15 LYS 90 HE3 -0.02 0.00 0.02 -0.04 2.99 2.94 2lfbA15 LEU 91 H -0.04 0.41 -0.22 -0.55 8.37 7.97 2lfbA15 LEU 91 HA -0.04 0.08 0.48 -0.75 4.35 4.12 2lfbA15 LEU 91 HB2 -0.06 -0.19 0.22 -0.04 1.64 1.57 2lfbA15 LEU 91 HB3 -0.09 0.16 -0.13 -0.04 1.64 1.55 2lfbA15 LEU 91 HG -0.07 0.15 -0.04 -0.04 1.64 1.64 2lfbA15 LEU 91 HD13 -0.10 -0.04 0.05 -0.04 0.93 0.80 2lfbA15 LEU 91 HD23 -0.24 -0.07 -0.07 -0.04 0.89 0.48 2lfbA15 ALA 92 H -0.03 0.17 0.17 -0.55 8.40 8.17 2lfbA15 ALA 92 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2lfbA15 ALA 92 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 2lfbA15 MET 93 H -0.01 0.03 -0.32 -0.55 8.47 7.62 2lfbA15 MET 93 HA -0.01 0.00 0.17 -0.75 4.52 3.93 2lfbA15 MET 93 HB2 0.00 -0.01 -0.29 -0.04 2.15 1.81 2lfbA15 MET 93 HB3 0.00 0.05 0.17 -0.04 2.03 2.20 2lfbA15 MET 93 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 2lfbA15 MET 93 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 2lfbA15 MET 93 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 2lfbA15 ASP 94 H 0.00 0.53 -0.56 -0.55 8.40 7.83 2lfbA15 ASP 94 HA 0.08 0.04 0.35 -0.75 4.63 4.35 2lfbA15 ASP 94 HB2 -0.05 0.17 0.06 -0.04 2.71 2.85 2lfbA15 ASP 94 HB3 -0.07 -0.11 0.07 -0.04 2.70 2.55 2lfbA15 THR 95 H -0.03 0.02 -0.53 -0.55 8.28 7.19 2lfbA15 THR 95 HA -0.06 -0.04 0.24 -0.75 4.39 3.77 2lfbA15 THR 95 HB -0.16 0.12 0.11 -0.04 4.32 4.36 2lfbA15 THR 95 HG23 -0.10 -0.03 -0.01 -0.04 1.22 1.04 2lfbA15 TYR 96 H 0.01 0.43 -0.69 -0.55 8.29 7.50 2lfbA15 TYR 96 HA -0.12 0.04 0.43 -0.75 4.56 4.16 2lfbA15 TYR 96 HB2 -1.02 0.09 -0.03 -0.04 3.06 2.06 2lfbA15 TYR 96 HB3 -0.40 -0.19 0.03 -0.04 2.98 2.39 2lfbA15 TYR 96 HD2 -0.05 0.07 0.06 -0.04 7.15 7.19 2lfbA15 TYR 96 HE2 0.08 -0.01 0.03 -0.04 6.85 6.91 2lfbA15 LYS 97 H 0.08 0.06 -0.10 -0.55 8.42 7.90 2lfbA15 LYS 97 HA -0.02 0.10 0.56 -0.75 4.32 4.21 2lfbA15 LYS 97 HB2 0.00 0.02 -0.28 -0.04 1.87 1.57 2lfbA15 LYS 97 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 2lfbA15 LYS 97 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 2lfbA15 LYS 97 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2lfbA15 LYS 97 HD2 -0.03 0.05 0.19 -0.04 1.69 1.86 2lfbA15 LYS 97 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.61 2lfbA15 LYS 97 HE2 -0.02 -0.10 0.02 -0.04 2.99 2.85 2lfbA15 LYS 97 HE3 -0.02 -0.04 0.07 -0.04 2.99 2.96 2lfbA15 LEU 98 H 0.04 0.22 -0.36 -0.55 8.37 7.72 2lfbA15 LEU 98 HA 0.11 0.01 0.30 -0.75 4.35 4.02 2lfbA15 LEU 98 HB2 0.04 0.00 -0.18 -0.04 1.64 1.46 2lfbA15 LEU 98 HB3 0.05 0.13 0.01 -0.04 1.64 1.78 2lfbA15 LEU 98 HG 0.09 -0.08 -0.38 -0.04 1.64 1.23 2lfbA15 LEU 98 HD13 0.07 0.00 -0.08 -0.04 0.93 0.89 2lfbA15 LEU 98 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 2lfbA15 ASN 99 H 0.20 0.00 -0.07 -0.55 8.53 8.12 2lfbA15 ASN 99 HA 0.04 0.18 0.40 -0.75 4.76 4.63 2lfbA15 ASN 99 HB2 0.06 0.00 -0.01 -0.04 2.88 2.90 2lfbA15 ASN 99 HB3 0.08 0.25 -0.28 -0.04 2.79 2.80 2lfbA15 ASN 99 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 2lfbA15 ASN 99 HD22 -0.07 0.00 -0.03 -0.04 7.74 7.60