============================================================================= 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 -6.739 -3.737 4.045 -99.200 -91.000 TRP 17 1.040 -1.441 -5.363 3.627 -99.200 -91.000 TRP6 17 1.020 -1.648 -7.058 1.952 -99.200 -91.000 PHE 26 1.000 5.931 -13.620 5.766 -99.200 -91.000 TYR 29 0.840 9.476 -11.258 -1.276 -99.200 -91.000 TYR 76 0.840 0.974 -2.685 -9.588 -99.200 -91.000 TRP 78 1.040 3.130 -6.378 1.462 -99.200 -91.000 TRP6 78 1.020 4.801 -7.987 0.876 -99.200 -91.000 PHE 79 1.000 4.750 -9.386 -3.711 -99.200 -91.000 PHE 88 1.000 13.491 6.438 -0.894 -99.200 -91.000 HIS 90 0.900 19.736 -3.145 -0.525 -99.200 -91.000 TYR 97 0.840 19.589 9.479 11.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lfbA3 MET 0 HA 0.01 0.01 0.11 -0.75 4.52 3.90 2lfbA3 MET 0 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 2lfbA3 MET 0 HB3 0.02 -0.05 0.03 -0.04 2.03 1.99 2lfbA3 MET 0 HG2 0.01 0.04 -0.03 -0.04 2.63 2.61 2lfbA3 MET 0 HG3 0.01 -0.05 -0.17 -0.04 2.56 2.31 2lfbA3 MET 0 HE3 0.02 0.00 -0.27 -0.04 2.10 1.81 2lfbA3 ALA 1 H 0.02 0.14 -0.09 -0.55 8.40 7.92 2lfbA3 ALA 1 HA 0.01 0.07 0.43 -0.75 4.34 4.09 2lfbA3 ALA 1 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2lfbA3 ARG 2 H 0.01 0.10 -0.02 -0.55 8.46 7.99 2lfbA3 ARG 2 HA 0.01 -0.03 0.35 -0.75 4.34 3.91 2lfbA3 ARG 2 HB2 0.01 0.12 -0.12 -0.04 1.90 1.87 2lfbA3 ARG 2 HB3 0.01 0.18 0.01 -0.04 1.80 1.95 2lfbA3 ARG 2 HG2 0.01 -0.04 0.08 -0.04 1.67 1.67 2lfbA3 ARG 2 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2lfbA3 ARG 2 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 2lfbA3 ARG 2 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2lfbA3 ILE 3 H 0.00 0.10 0.11 -0.55 8.25 7.92 2lfbA3 ILE 3 HA -0.00 0.02 0.66 -0.75 4.18 4.10 2lfbA3 ILE 3 HB -0.01 -0.02 0.13 -0.04 1.89 1.94 2lfbA3 ILE 3 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.38 2lfbA3 ILE 3 HG13 -0.08 0.01 0.01 -0.04 1.21 1.11 2lfbA3 ILE 3 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 2lfbA3 ILE 3 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.62 2lfbA3 ASP 4 H 0.00 0.11 0.04 -0.55 8.40 8.01 2lfbA3 ASP 4 HA -0.00 0.14 0.26 -0.75 4.63 4.27 2lfbA3 ASP 4 HB2 0.01 0.17 -0.14 -0.04 2.71 2.71 2lfbA3 ASP 4 HB3 0.01 -0.05 0.09 -0.04 2.70 2.70 2lfbA3 PRO 5 HA 0.02 0.01 0.60 -0.51 4.44 4.56 2lfbA3 PRO 5 HB2 0.01 0.06 0.16 -0.04 2.28 2.47 2lfbA3 PRO 5 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2lfbA3 PRO 5 HG2 0.00 0.09 0.06 -0.04 2.03 2.13 2lfbA3 PRO 5 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2lfbA3 PRO 5 HD2 -0.00 0.17 0.06 -0.04 3.68 3.87 2lfbA3 PRO 5 HD3 -0.01 0.09 0.01 -0.04 3.65 3.70 2lfbA3 THR 6 H 0.02 0.45 -0.33 -0.55 8.28 7.86 2lfbA3 THR 6 HA 0.01 0.11 0.33 -0.75 4.39 4.08 2lfbA3 THR 6 HB 0.01 0.07 -0.05 -0.04 4.32 4.31 2lfbA3 THR 6 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2lfbA3 LYS 7 H 0.02 -0.03 -0.21 -0.55 8.42 7.64 2lfbA3 LYS 7 HA 0.02 0.12 0.45 -0.75 4.32 4.15 2lfbA3 LYS 7 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 2lfbA3 LYS 7 HB3 0.01 0.24 -0.06 -0.04 1.79 1.93 2lfbA3 LYS 7 HG2 0.02 -0.20 -0.04 -0.04 1.46 1.19 2lfbA3 LYS 7 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 2lfbA3 LYS 7 HD2 0.01 0.06 -0.06 -0.04 1.69 1.66 2lfbA3 LYS 7 HD3 0.01 0.03 -0.19 -0.04 1.68 1.50 2lfbA3 LYS 7 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2lfbA3 LYS 7 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2lfbA3 LYS 8 H 0.03 0.22 0.01 -0.55 8.42 8.13 2lfbA3 LYS 8 HA 0.05 0.04 0.31 -0.75 4.32 3.96 2lfbA3 LYS 8 HB2 0.05 0.05 0.11 -0.04 1.87 2.04 2lfbA3 LYS 8 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 2lfbA3 LYS 8 HG2 0.02 -0.11 -0.50 -0.04 1.46 0.83 2lfbA3 LYS 8 HG3 0.02 0.09 -0.15 -0.04 1.46 1.38 2lfbA3 LYS 8 HD2 0.02 0.01 -0.05 -0.04 1.69 1.64 2lfbA3 LYS 8 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2lfbA3 LYS 8 HE2 0.01 0.09 -0.08 -0.04 2.99 2.97 2lfbA3 LYS 8 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 2lfbA3 GLY 9 H 0.04 -0.02 -0.17 -0.55 8.43 7.72 2lfbA3 GLY 9 HA2 0.04 0.05 0.32 -0.51 4.01 3.90 2lfbA3 GLY 9 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 2lfbA3 ARG 10 H 0.03 0.07 -0.19 -0.55 8.46 7.82 2lfbA3 ARG 10 HA 0.03 0.07 0.26 -0.75 4.34 3.95 2lfbA3 ARG 10 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 2lfbA3 ARG 10 HB3 0.02 -0.07 0.02 -0.04 1.80 1.74 2lfbA3 ARG 10 HG2 0.04 0.21 -0.37 -0.04 1.67 1.51 2lfbA3 ARG 10 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 2lfbA3 ARG 10 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 2lfbA3 ARG 10 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2lfbA3 ARG 11 H 0.03 0.32 -0.49 -0.55 8.46 7.77 2lfbA3 ARG 11 HA 0.05 -0.02 0.37 -0.75 4.34 3.98 2lfbA3 ARG 11 HB2 -0.01 0.18 0.12 -0.04 1.90 2.14 2lfbA3 ARG 11 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 2lfbA3 ARG 11 HG2 -0.02 -0.24 -0.01 -0.04 1.67 1.37 2lfbA3 ARG 11 HG3 -0.16 0.03 0.01 -0.04 1.67 1.52 2lfbA3 ARG 11 HD2 0.02 -0.03 -0.48 -0.04 3.22 2.69 2lfbA3 ARG 11 HD3 0.01 0.11 -0.32 -0.04 3.22 2.97 2lfbA3 ASN 12 H 0.05 -0.02 -0.07 -0.55 8.53 7.95 2lfbA3 ASN 12 HA 0.03 0.08 0.32 -0.75 4.76 4.44 2lfbA3 ASN 12 HB2 0.03 0.04 -0.05 -0.04 2.88 2.86 2lfbA3 ASN 12 HB3 0.03 -0.02 0.08 -0.04 2.79 2.84 2lfbA3 ASN 12 HD21 0.02 -0.04 0.02 -0.04 7.03 7.00 2lfbA3 ASN 12 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2lfbA3 ARG 13 H 0.05 0.21 0.14 -0.55 8.46 8.32 2lfbA3 ARG 13 HA 0.06 0.07 0.31 -0.75 4.34 4.03 2lfbA3 ARG 13 HB2 0.05 0.00 0.07 -0.04 1.90 1.98 2lfbA3 ARG 13 HB3 0.04 0.02 0.14 -0.04 1.80 1.96 2lfbA3 ARG 13 HG2 0.06 0.04 0.17 -0.04 1.67 1.89 2lfbA3 ARG 13 HG3 0.11 -0.05 0.14 -0.04 1.67 1.83 2lfbA3 ARG 13 HD2 0.03 -0.04 0.03 -0.04 3.22 3.19 2lfbA3 ARG 13 HD3 0.03 -0.00 0.04 -0.04 3.22 3.25 2lfbA3 PHE 14 H 0.17 -0.02 -0.13 -0.55 8.34 7.80 2lfbA3 PHE 14 HA -0.02 0.06 0.11 -0.75 4.62 4.01 2lfbA3 PHE 14 HB2 -0.05 0.10 0.11 -0.04 3.15 3.28 2lfbA3 PHE 14 HB3 -0.03 -0.09 0.14 -0.04 3.06 3.04 2lfbA3 PHE 14 HD2 -0.10 0.03 -0.14 -0.04 7.28 7.03 2lfbA3 PHE 14 HE2 -0.31 -0.04 -0.04 -0.04 7.38 6.96 2lfbA3 PHE 14 HZ -0.96 -0.14 -0.12 -0.04 7.32 6.05 2lfbA3 LYS 15 H 0.20 0.33 0.36 -0.55 8.42 8.76 2lfbA3 LYS 15 HA 0.10 0.03 0.60 -0.75 4.32 4.29 2lfbA3 LYS 15 HB2 0.13 -0.11 0.01 -0.04 1.87 1.86 2lfbA3 LYS 15 HB3 0.10 0.10 0.13 -0.04 1.79 2.08 2lfbA3 LYS 15 HG2 0.15 0.04 0.13 -0.04 1.46 1.73 2lfbA3 LYS 15 HG3 0.15 -0.02 -0.17 -0.04 1.46 1.38 2lfbA3 LYS 15 HD2 0.08 -0.06 -0.00 -0.04 1.69 1.66 2lfbA3 LYS 15 HD3 0.07 0.05 0.05 -0.04 1.68 1.81 2lfbA3 LYS 15 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 2lfbA3 LYS 15 HE3 0.05 0.02 0.03 -0.04 2.99 3.06 2lfbA3 TRP 16 H 0.28 0.10 0.11 -0.55 7.97 7.91 2lfbA3 TRP 16 HA 0.17 0.11 0.52 -0.75 4.62 4.66 2lfbA3 TRP 16 HB2 0.04 -0.03 0.14 -0.04 3.23 3.34 2lfbA3 TRP 16 HB3 0.06 0.03 -0.03 -0.04 3.23 3.24 2lfbA3 TRP 16 HD1 -0.12 0.05 0.01 -0.04 7.22 7.12 2lfbA3 TRP 16 HE1 0.10 0.02 -0.02 -0.04 10.20 10.26 2lfbA3 TRP 16 HE3 -0.01 -0.03 -0.18 -0.04 7.59 7.33 2lfbA3 TRP 16 HZ2 0.14 0.10 -0.43 -0.04 7.44 7.20 2lfbA3 TRP 16 HZ3 -0.08 0.02 -0.09 -0.04 7.13 6.94 2lfbA3 TRP 16 HH2 -0.04 -0.07 -0.15 -0.04 7.19 6.89 2lfbA3 GLY 17 H 0.27 0.03 -0.06 -0.55 8.43 8.12 2lfbA3 GLY 17 HA2 0.12 0.06 0.28 -0.51 4.01 3.97 2lfbA3 GLY 17 HA3 0.14 0.19 0.43 -0.51 4.01 4.26 2lfbA3 PRO 18 HA -0.02 0.10 0.22 -0.51 4.44 4.23 2lfbA3 PRO 18 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.28 2lfbA3 PRO 18 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 2lfbA3 PRO 18 HG2 0.01 -0.02 0.14 -0.04 2.03 2.13 2lfbA3 PRO 18 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 2lfbA3 PRO 18 HD2 0.05 0.17 0.22 -0.04 3.68 4.08 2lfbA3 PRO 18 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 2lfbA3 ALA 19 H 0.02 0.18 -0.03 -0.55 8.40 8.03 2lfbA3 ALA 19 HA -0.01 0.09 0.41 -0.75 4.34 4.07 2lfbA3 ALA 19 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 2lfbA3 SER 20 H 0.10 0.15 -0.25 -0.55 8.46 7.91 2lfbA3 SER 20 HA 0.14 0.01 0.35 -0.75 4.49 4.24 2lfbA3 SER 20 HB2 0.20 0.11 0.11 -0.04 3.95 4.33 2lfbA3 SER 20 HB3 0.45 0.11 -0.16 -0.04 3.93 4.29 2lfbA3 GLN 21 H 0.08 0.45 -0.36 -0.55 8.47 8.10 2lfbA3 GLN 21 HA -0.15 -0.03 0.45 -0.75 4.36 3.87 2lfbA3 GLN 21 HB2 -0.09 0.09 0.08 -0.04 2.15 2.19 2lfbA3 GLN 21 HB3 -0.12 -0.04 0.05 -0.04 2.02 1.87 2lfbA3 GLN 21 HG2 -0.06 -0.03 -0.02 -0.04 2.40 2.25 2lfbA3 GLN 21 HG3 0.11 0.03 -0.10 -0.04 2.39 2.39 2lfbA3 GLN 21 HE21 0.08 0.25 -0.77 -0.04 6.97 6.49 2lfbA3 GLN 21 HE22 0.08 -0.06 -0.22 -0.04 7.69 7.46 2lfbA3 GLN 22 H -0.07 0.56 -0.34 -0.55 8.47 8.07 2lfbA3 GLN 22 HA -0.21 0.02 0.47 -0.75 4.36 3.89 2lfbA3 GLN 22 HB2 -0.09 -0.05 0.10 -0.04 2.15 2.07 2lfbA3 GLN 22 HB3 -0.10 0.08 0.16 -0.04 2.02 2.11 2lfbA3 GLN 22 HG2 -0.01 0.17 0.10 -0.04 2.40 2.62 2lfbA3 GLN 22 HG3 -0.01 -0.07 -0.16 -0.04 2.39 2.12 2lfbA3 GLN 22 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2lfbA3 GLN 22 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2lfbA3 ILE 23 H 0.01 0.38 -0.17 -0.55 8.25 7.93 2lfbA3 ILE 23 HA 0.04 0.01 0.44 -0.75 4.18 3.92 2lfbA3 ILE 23 HB 0.08 0.25 0.17 -0.04 1.89 2.35 2lfbA3 ILE 23 HG12 0.05 -0.02 -0.24 -0.04 1.49 1.24 2lfbA3 ILE 23 HG13 0.03 -0.05 -0.05 -0.04 1.21 1.10 2lfbA3 ILE 23 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 2lfbA3 ILE 23 HD13 0.03 0.05 -0.08 -0.04 0.88 0.84 2lfbA3 LEU 24 H -0.08 0.40 -0.15 -0.55 8.37 7.99 2lfbA3 LEU 24 HA -0.18 -0.01 0.36 -0.75 4.35 3.77 2lfbA3 LEU 24 HB2 -0.42 0.12 0.16 -0.04 1.64 1.45 2lfbA3 LEU 24 HB3 -1.45 -0.00 -0.02 -0.04 1.64 0.12 2lfbA3 LEU 24 HG -0.55 0.05 -0.01 -0.04 1.64 1.09 2lfbA3 LEU 24 HD13 -2.15 -0.00 -0.07 -0.04 0.93 -1.34 2lfbA3 LEU 24 HD23 -1.39 -0.01 -0.02 -0.04 0.89 -0.57 2lfbA3 PHE 25 H 0.27 0.67 -0.15 -0.55 8.34 8.57 2lfbA3 PHE 25 HA 0.08 0.01 0.41 -0.75 4.62 4.37 2lfbA3 PHE 25 HB2 0.00 0.09 0.20 -0.04 3.15 3.40 2lfbA3 PHE 25 HB3 0.03 -0.03 -0.02 -0.04 3.06 2.99 2lfbA3 PHE 25 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.22 2lfbA3 PHE 25 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.31 2lfbA3 PHE 25 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2lfbA3 GLN 26 H 0.17 0.67 -0.09 -0.55 8.47 8.68 2lfbA3 GLN 26 HA 0.13 0.01 0.32 -0.75 4.36 4.07 2lfbA3 GLN 26 HB2 0.06 -0.05 0.07 -0.04 2.15 2.19 2lfbA3 GLN 26 HB3 0.08 0.11 0.13 -0.04 2.02 2.30 2lfbA3 GLN 26 HG2 0.06 0.18 0.17 -0.04 2.40 2.77 2lfbA3 GLN 26 HG3 0.05 -0.07 -0.13 -0.04 2.39 2.20 2lfbA3 GLN 26 HE21 0.04 0.32 -0.33 -0.04 6.97 6.96 2lfbA3 GLN 26 HE22 0.02 -0.05 -0.16 -0.04 7.69 7.46 2lfbA3 ALA 27 H 0.11 0.63 -0.23 -0.55 8.40 8.37 2lfbA3 ALA 27 HA 0.03 -0.06 0.44 -0.75 4.34 4.00 2lfbA3 ALA 27 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 2lfbA3 TYR 28 H 0.35 0.64 -0.12 -0.55 8.29 8.61 2lfbA3 TYR 28 HA 0.29 -0.06 0.30 -0.75 4.56 4.35 2lfbA3 TYR 28 HB2 0.15 0.13 0.17 -0.04 3.06 3.47 2lfbA3 TYR 28 HB3 0.04 0.05 0.03 -0.04 2.98 3.06 2lfbA3 TYR 28 HD2 0.16 0.02 -0.06 -0.04 7.15 7.23 2lfbA3 TYR 28 HE2 -0.05 -0.02 0.01 -0.04 6.85 6.75 2lfbA3 GLU 29 H 0.21 0.56 -0.24 -0.55 8.60 8.58 2lfbA3 GLU 29 HA 0.13 0.01 0.41 -0.75 4.29 4.08 2lfbA3 GLU 29 HB2 0.09 -0.06 0.06 -0.04 2.09 2.13 2lfbA3 GLU 29 HB3 0.12 0.08 0.08 -0.04 1.99 2.23 2lfbA3 GLU 29 HG2 0.07 0.18 0.03 -0.04 2.34 2.57 2lfbA3 GLU 29 HG3 0.06 -0.04 -0.19 -0.04 2.34 2.13 2lfbA3 ARG 30 H 0.07 0.47 -0.20 -0.55 8.46 8.25 2lfbA3 ARG 30 HA 0.02 0.02 0.43 -0.75 4.34 4.06 2lfbA3 ARG 30 HB2 0.03 0.05 0.12 -0.04 1.90 2.05 2lfbA3 ARG 30 HB3 -0.00 -0.01 0.18 -0.04 1.80 1.93 2lfbA3 ARG 30 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.50 2lfbA3 ARG 30 HG3 0.00 -0.00 0.05 -0.04 1.67 1.69 2lfbA3 ARG 30 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2lfbA3 ARG 30 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2lfbA3 GLN 31 H -0.02 0.67 -0.02 -0.55 8.47 8.55 2lfbA3 GLN 31 HA -0.05 0.08 0.52 -0.75 4.36 4.16 2lfbA3 GLN 31 HB2 -0.08 -0.06 0.12 -0.04 2.15 2.10 2lfbA3 GLN 31 HB3 -0.04 0.15 0.06 -0.04 2.02 2.15 2lfbA3 GLN 31 HG2 -0.05 -0.04 -0.19 -0.04 2.40 2.08 2lfbA3 GLN 31 HG3 -0.11 -0.00 0.13 -0.04 2.39 2.37 2lfbA3 GLN 31 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.85 2lfbA3 GLN 31 HE22 -0.03 0.12 -0.03 -0.04 7.69 7.71 2lfbA3 LYS 32 H -0.10 0.28 0.06 -0.55 8.42 8.11 2lfbA3 LYS 32 HA -0.23 0.07 0.27 -0.75 4.32 3.67 2lfbA3 LYS 32 HB2 -0.80 -0.05 0.17 -0.04 1.87 1.15 2lfbA3 LYS 32 HB3 -0.68 0.16 0.18 -0.04 1.79 1.41 2lfbA3 LYS 32 HG2 -0.14 -0.01 -0.11 -0.04 1.46 1.15 2lfbA3 LYS 32 HG3 -0.26 -0.01 0.03 -0.04 1.46 1.18 2lfbA3 LYS 32 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.51 2lfbA3 LYS 32 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2lfbA3 LYS 32 HE2 0.13 -0.04 0.01 -0.04 2.99 3.05 2lfbA3 LYS 32 HE3 0.04 0.18 0.06 -0.04 2.99 3.22 2lfbA3 ASN 33 H -0.14 0.08 -0.92 -0.55 8.53 7.00 2lfbA3 ASN 33 HA -0.10 0.18 0.74 -0.75 4.76 4.83 2lfbA3 ASN 33 HB2 -0.07 -0.01 -0.01 -0.04 2.88 2.74 2lfbA3 ASN 33 HB3 -0.06 0.03 0.04 -0.04 2.79 2.76 2lfbA3 ASN 33 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.89 2lfbA3 ASN 33 HD22 -0.05 0.04 0.04 -0.04 7.74 7.72 2lfbA3 PRO 34 HA -0.37 0.17 0.34 -0.51 4.44 4.07 2lfbA3 PRO 34 HB2 -0.33 -0.04 0.10 -0.04 2.28 1.96 2lfbA3 PRO 34 HB3 -0.77 0.03 0.05 -0.04 2.02 1.28 2lfbA3 PRO 34 HG2 -0.20 0.00 0.08 -0.04 2.03 1.87 2lfbA3 PRO 34 HG3 -0.08 -0.00 0.06 -0.04 2.03 1.97 2lfbA3 PRO 34 HD2 -0.10 0.05 0.11 -0.04 3.68 3.70 2lfbA3 PRO 34 HD3 -0.18 0.38 0.07 -0.04 3.65 3.87 2lfbA3 SER 35 H -0.15 0.53 0.19 -0.55 8.46 8.48 2lfbA3 SER 35 HA -0.09 0.10 0.20 -0.75 4.49 3.94 2lfbA3 SER 35 HB2 -0.08 -0.18 0.19 -0.04 3.95 3.84 2lfbA3 SER 35 HB3 -0.06 0.00 0.03 -0.04 3.93 3.86 2lfbA3 LYS 36 H -0.09 -0.09 -0.10 -0.55 8.42 7.59 2lfbA3 LYS 36 HA -0.07 0.20 0.52 -0.75 4.32 4.23 2lfbA3 LYS 36 HB2 -0.04 0.21 -0.22 -0.04 1.87 1.78 2lfbA3 LYS 36 HB3 -0.04 -0.14 0.04 -0.04 1.79 1.61 2lfbA3 LYS 36 HG2 -0.02 -0.06 -0.14 -0.04 1.46 1.20 2lfbA3 LYS 36 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.47 2lfbA3 LYS 36 HD2 -0.02 -0.10 -0.03 -0.04 1.69 1.50 2lfbA3 LYS 36 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 2lfbA3 LYS 36 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2lfbA3 LYS 36 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2lfbA3 GLU 37 H -0.04 0.23 0.12 -0.55 8.60 8.36 2lfbA3 GLU 37 HA -0.03 0.08 0.44 -0.75 4.29 4.03 2lfbA3 GLU 37 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 2lfbA3 GLU 37 HB3 -0.04 0.02 0.14 -0.04 1.99 2.07 2lfbA3 GLU 37 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.18 2lfbA3 GLU 37 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2lfbA3 GLU 38 H -0.08 0.05 -0.19 -0.55 8.60 7.83 2lfbA3 GLU 38 HA -0.08 0.07 0.38 -0.75 4.29 3.92 2lfbA3 GLU 38 HB2 -0.10 -0.03 0.12 -0.04 2.09 2.04 2lfbA3 GLU 38 HB3 -0.18 0.04 0.19 -0.04 1.99 2.00 2lfbA3 GLU 38 HG2 -0.16 0.25 0.06 -0.04 2.34 2.45 2lfbA3 GLU 38 HG3 -0.14 -0.04 -0.00 -0.04 2.34 2.12 2lfbA3 ARG 39 H -0.05 0.50 -0.29 -0.55 8.46 8.06 2lfbA3 ARG 39 HA -0.04 0.08 0.28 -0.75 4.34 3.90 2lfbA3 ARG 39 HB2 -0.05 0.09 0.02 -0.04 1.90 1.92 2lfbA3 ARG 39 HB3 -0.01 -0.08 -0.03 -0.04 1.80 1.64 2lfbA3 ARG 39 HG2 -0.17 0.02 0.05 -0.04 1.67 1.53 2lfbA3 ARG 39 HG3 -0.16 -0.03 -0.63 -0.04 1.67 0.81 2lfbA3 ARG 39 HD2 -0.11 -0.05 -0.09 -0.04 3.22 2.93 2lfbA3 ARG 39 HD3 -0.20 -0.12 -0.06 -0.04 3.22 2.81 2lfbA3 GLU 40 H -0.02 0.56 0.17 -0.55 8.60 8.75 2lfbA3 GLU 40 HA 0.01 0.04 0.39 -0.75 4.29 3.98 2lfbA3 GLU 40 HB2 -0.01 0.10 0.21 -0.04 2.09 2.35 2lfbA3 GLU 40 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 2lfbA3 GLU 40 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2lfbA3 GLU 40 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 2lfbA3 THR 41 H -0.01 0.61 0.12 -0.55 8.28 8.45 2lfbA3 THR 41 HA -0.00 0.04 0.44 -0.75 4.39 4.12 2lfbA3 THR 41 HB -0.02 -0.08 0.15 -0.04 4.32 4.33 2lfbA3 THR 41 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 2lfbA3 LEU 42 H 0.01 0.13 -0.39 -0.55 8.37 7.57 2lfbA3 LEU 42 HA 0.05 0.03 0.17 -0.75 4.35 3.84 2lfbA3 LEU 42 HB2 0.07 0.11 0.07 -0.04 1.64 1.84 2lfbA3 LEU 42 HB3 0.13 -0.01 -0.08 -0.04 1.64 1.64 2lfbA3 LEU 42 HG 0.04 0.02 -0.12 -0.04 1.64 1.53 2lfbA3 LEU 42 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 2lfbA3 LEU 42 HD23 0.12 0.01 -0.12 -0.04 0.89 0.87 2lfbA3 VAL 43 H 0.04 0.54 -0.15 -0.55 8.24 8.12 2lfbA3 VAL 43 HA 0.04 0.04 0.46 -0.75 4.13 3.92 2lfbA3 VAL 43 HB 0.02 0.06 0.08 -0.04 2.12 2.24 2lfbA3 VAL 43 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 2lfbA3 VAL 43 HG23 0.07 0.03 -0.08 -0.04 0.95 0.93 2lfbA3 GLU 44 H 0.01 0.62 -0.02 -0.55 8.60 8.67 2lfbA3 GLU 44 HA -0.00 0.02 0.43 -0.75 4.29 3.99 2lfbA3 GLU 44 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2lfbA3 GLU 44 HB3 0.01 0.11 0.23 -0.04 1.99 2.29 2lfbA3 GLU 44 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2lfbA3 GLU 44 HG3 0.00 0.01 -0.17 -0.04 2.34 2.14 2lfbA3 GLU 45 H 0.01 0.73 0.03 -0.55 8.60 8.82 2lfbA3 GLU 45 HA 0.01 -0.00 0.26 -0.75 4.29 3.81 2lfbA3 GLU 45 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 2lfbA3 GLU 45 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 2lfbA3 GLU 45 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2lfbA3 GLU 45 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2lfbA3 CYS 46 H 0.04 0.51 -0.29 -0.55 8.50 8.21 2lfbA3 CYS 46 HA 0.05 -0.03 0.47 -0.75 4.58 4.31 2lfbA3 CYS 46 HB2 0.13 -0.00 0.17 -0.04 2.97 3.22 2lfbA3 CYS 46 HB3 0.03 0.09 0.28 -0.04 2.97 3.33 2lfbA3 ASN 47 H -0.01 0.71 0.06 -0.55 8.53 8.74 2lfbA3 ASN 47 HA -0.06 0.02 0.42 -0.75 4.76 4.39 2lfbA3 ASN 47 HB2 -0.02 0.11 0.24 -0.04 2.88 3.17 2lfbA3 ASN 47 HB3 -0.03 -0.08 -0.12 -0.04 2.79 2.52 2lfbA3 ASN 47 HD21 -0.08 0.34 0.08 -0.04 7.03 7.33 2lfbA3 ASN 47 HD22 -0.09 0.02 0.06 -0.04 7.74 7.69 2lfbA3 ARG 48 H -0.01 0.77 -0.14 -0.55 8.46 8.53 2lfbA3 ARG 48 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 2lfbA3 ARG 48 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 2lfbA3 ARG 48 HB3 0.00 0.14 0.13 -0.04 1.80 2.03 2lfbA3 ARG 48 HG2 -0.00 0.00 -0.15 -0.04 1.67 1.48 2lfbA3 ARG 48 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.59 2lfbA3 ARG 48 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 2lfbA3 ARG 48 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 2lfbA3 ALA 49 H 0.00 0.59 -0.12 -0.55 8.40 8.33 2lfbA3 ALA 49 HA -0.00 -0.02 0.47 -0.75 4.34 4.03 2lfbA3 ALA 49 HB3 0.01 0.00 0.14 -0.04 1.41 1.53 2lfbA3 GLU 50 H -0.01 0.71 -0.06 -0.55 8.60 8.68 2lfbA3 GLU 50 HA -0.02 -0.06 0.46 -0.75 4.29 3.91 2lfbA3 GLU 50 HB2 -0.06 0.20 0.18 -0.04 2.09 2.38 2lfbA3 GLU 50 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.92 2lfbA3 GLU 50 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 2lfbA3 GLU 50 HG3 -0.08 0.08 0.05 -0.04 2.34 2.34 2lfbA3 CYS 51 H -0.03 0.60 -0.22 -0.55 8.50 8.31 2lfbA3 CYS 51 HA -0.03 -0.06 0.38 -0.75 4.58 4.12 2lfbA3 CYS 51 HB2 -0.02 -0.09 -0.20 -0.04 2.97 2.62 2lfbA3 CYS 51 HB3 -0.02 0.10 0.10 -0.04 2.97 3.11 2lfbA3 ILE 52 H -0.01 0.45 -0.22 -0.55 8.25 7.91 2lfbA3 ILE 52 HA -0.01 0.05 0.69 -0.75 4.18 4.15 2lfbA3 ILE 52 HB -0.00 0.16 0.26 -0.04 1.89 2.27 2lfbA3 ILE 52 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 2lfbA3 ILE 52 HG13 -0.01 0.13 0.03 -0.04 1.21 1.32 2lfbA3 ILE 52 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2lfbA3 ILE 52 HD13 -0.00 -0.03 -0.00 -0.04 0.88 0.80 2lfbA3 GLN 53 H -0.01 0.55 0.07 -0.55 8.47 8.54 2lfbA3 GLN 53 HA -0.00 -0.03 0.31 -0.75 4.36 3.88 2lfbA3 GLN 53 HB2 -0.01 0.11 0.23 -0.04 2.15 2.44 2lfbA3 GLN 53 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 2lfbA3 GLN 53 HG2 0.00 -0.04 0.08 -0.04 2.40 2.40 2lfbA3 GLN 53 HG3 0.00 0.17 -0.02 -0.04 2.39 2.50 2lfbA3 GLN 53 HE21 0.01 0.08 0.05 -0.04 6.97 7.07 2lfbA3 GLN 53 HE22 0.03 -0.07 0.03 -0.04 7.69 7.64 2lfbA3 ARG 54 H -0.02 0.63 -0.17 -0.55 8.46 8.35 2lfbA3 ARG 54 HA -0.01 0.11 0.75 -0.75 4.34 4.43 2lfbA3 ARG 54 HB2 -0.03 0.08 0.05 -0.04 1.90 1.96 2lfbA3 ARG 54 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.84 2lfbA3 ARG 54 HG2 -0.02 -0.01 0.00 -0.04 1.67 1.60 2lfbA3 ARG 54 HG3 -0.02 -0.05 -0.18 -0.04 1.67 1.38 2lfbA3 ARG 54 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.10 2lfbA3 ARG 54 HD3 -0.05 0.02 0.01 -0.04 3.22 3.16 2lfbA3 GLY 55 H -0.01 0.50 -0.45 -0.55 8.43 7.93 2lfbA3 GLY 55 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 2lfbA3 GLY 55 HA3 -0.01 -0.10 0.33 -0.51 4.01 3.71 2lfbA3 VAL 56 H -0.02 0.35 -0.16 -0.55 8.24 7.86 2lfbA3 VAL 56 HA -0.02 0.07 0.60 -0.75 4.13 4.03 2lfbA3 VAL 56 HB -0.03 -0.08 -0.13 -0.04 2.12 1.84 2lfbA3 VAL 56 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.80 2lfbA3 VAL 56 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.77 2lfbA3 SER 57 H -0.02 0.13 0.09 -0.55 8.46 8.12 2lfbA3 SER 57 HA -0.01 0.15 0.51 -0.75 4.49 4.38 2lfbA3 SER 57 HB2 -0.01 0.08 0.17 -0.04 3.95 4.14 2lfbA3 SER 57 HB3 -0.01 -0.25 -0.00 -0.04 3.93 3.62 2lfbA3 PRO 58 HA -0.02 0.11 0.37 -0.51 4.44 4.40 2lfbA3 PRO 58 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2lfbA3 PRO 58 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2lfbA3 PRO 58 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.02 2lfbA3 PRO 58 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 2lfbA3 PRO 58 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2lfbA3 PRO 58 HD3 -0.01 0.32 0.15 -0.04 3.65 4.07 2lfbA3 SER 59 H -0.01 0.14 -0.28 -0.55 8.46 7.76 2lfbA3 SER 59 HA -0.01 0.07 0.34 -0.75 4.49 4.14 2lfbA3 SER 59 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2lfbA3 SER 59 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2lfbA3 GLN 60 H -0.02 0.33 -0.61 -0.55 8.47 7.62 2lfbA3 GLN 60 HA -0.02 0.12 0.73 -0.75 4.36 4.44 2lfbA3 GLN 60 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 2lfbA3 GLN 60 HB3 -0.02 -0.01 0.17 -0.04 2.02 2.12 2lfbA3 GLN 60 HG2 -0.02 0.07 -0.11 -0.04 2.40 2.30 2lfbA3 GLN 60 HG3 -0.01 -0.08 -0.15 -0.04 2.39 2.10 2lfbA3 GLN 60 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2lfbA3 GLN 60 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2lfbA3 ALA 61 H -0.02 0.55 -0.37 -0.55 8.40 8.02 2lfbA3 ALA 61 HA -0.04 0.08 0.28 -0.75 4.34 3.91 2lfbA3 ALA 61 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2lfbA3 GLN 62 H -0.03 0.11 -0.51 -0.55 8.47 7.49 2lfbA3 GLN 62 HA -0.07 0.14 0.69 -0.75 4.36 4.37 2lfbA3 GLN 62 HB2 -0.03 0.01 0.02 -0.04 2.15 2.12 2lfbA3 GLN 62 HB3 -0.04 0.02 0.12 -0.04 2.02 2.08 2lfbA3 GLN 62 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.21 2lfbA3 GLN 62 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.33 2lfbA3 GLN 62 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2lfbA3 GLN 62 HE22 -0.04 0.08 0.11 -0.04 7.69 7.80 2lfbA3 GLY 63 H -0.05 0.52 -0.48 -0.55 8.43 7.88 2lfbA3 GLY 63 HA2 -0.05 0.12 0.68 -0.51 4.01 4.24 2lfbA3 GLY 63 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 2lfbA3 LEU 64 H -0.10 0.27 -0.45 -0.55 8.37 7.54 2lfbA3 LEU 64 HA -0.07 0.19 0.49 -0.75 4.35 4.20 2lfbA3 LEU 64 HB2 -0.18 -0.01 -0.44 -0.04 1.64 0.96 2lfbA3 LEU 64 HB3 -0.12 -0.04 -0.06 -0.04 1.64 1.37 2lfbA3 LEU 64 HG -0.09 -0.02 -0.26 -0.04 1.64 1.23 2lfbA3 LEU 64 HD13 -0.13 0.01 0.04 -0.04 0.93 0.81 2lfbA3 LEU 64 HD23 -0.06 0.01 -0.27 -0.04 0.89 0.53 2lfbA3 GLY 65 H -0.07 0.17 -0.61 -0.55 8.43 7.36 2lfbA3 GLY 65 HA2 -0.06 0.07 0.27 -0.51 4.01 3.77 2lfbA3 GLY 65 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 2lfbA3 SER 66 H -0.07 0.21 0.36 -0.55 8.46 8.40 2lfbA3 SER 66 HA -0.08 0.15 0.63 -0.75 4.49 4.44 2lfbA3 SER 66 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2lfbA3 SER 66 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 2lfbA3 ASN 67 H -0.16 0.39 0.07 -0.55 8.53 8.29 2lfbA3 ASN 67 HA -0.40 0.12 0.23 -0.75 4.76 3.95 2lfbA3 ASN 67 HB2 -0.14 0.04 0.09 -0.04 2.88 2.83 2lfbA3 ASN 67 HB3 -0.11 0.00 0.18 -0.04 2.79 2.81 2lfbA3 ASN 67 HD21 -0.07 0.17 0.14 -0.04 7.03 7.24 2lfbA3 ASN 67 HD22 -0.02 -0.03 0.06 -0.04 7.74 7.72 2lfbA3 LEU 68 H -0.57 0.34 -1.31 -0.55 8.37 6.29 2lfbA3 LEU 68 HA -0.33 0.04 0.53 -0.75 4.35 3.83 2lfbA3 LEU 68 HB2 -0.20 -0.16 -0.22 -0.04 1.64 1.02 2lfbA3 LEU 68 HB3 -0.27 0.10 -0.07 -0.04 1.64 1.36 2lfbA3 LEU 68 HG -0.17 -0.06 -0.66 -0.04 1.64 0.71 2lfbA3 LEU 68 HD13 -0.13 -0.07 -0.00 -0.04 0.93 0.69 2lfbA3 LEU 68 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2lfbA3 VAL 69 H -0.34 0.20 0.19 -0.55 8.24 7.75 2lfbA3 VAL 69 HA -0.09 0.07 0.65 -0.75 4.13 4.00 2lfbA3 VAL 69 HB -0.25 0.08 0.08 -0.04 2.12 1.99 2lfbA3 VAL 69 HG13 -0.10 0.01 0.11 -0.04 0.97 0.94 2lfbA3 VAL 69 HG23 -0.22 -0.02 -0.09 -0.04 0.95 0.58 2lfbA3 THR 70 H 0.04 0.20 0.18 -0.55 8.28 8.15 2lfbA3 THR 70 HA -0.00 0.20 0.70 -0.75 4.39 4.53 2lfbA3 THR 70 HB 0.03 -0.06 0.07 -0.04 4.32 4.32 2lfbA3 THR 70 HG23 -0.02 0.10 -0.13 -0.04 1.22 1.13 2lfbA3 GLU 71 H 0.05 0.26 0.08 -0.55 8.60 8.44 2lfbA3 GLU 71 HA 0.10 0.05 0.30 -0.75 4.29 4.00 2lfbA3 GLU 71 HB2 0.09 -0.02 0.13 -0.04 2.09 2.24 2lfbA3 GLU 71 HB3 0.13 0.04 -0.02 -0.04 1.99 2.10 2lfbA3 GLU 71 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 2lfbA3 GLU 71 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 2lfbA3 VAL 72 H 0.11 0.16 -0.17 -0.55 8.24 7.78 2lfbA3 VAL 72 HA 0.22 0.02 0.28 -0.75 4.13 3.89 2lfbA3 VAL 72 HB 0.08 0.01 0.07 -0.04 2.12 2.24 2lfbA3 VAL 72 HG13 0.09 0.02 -0.14 -0.04 0.97 0.90 2lfbA3 VAL 72 HG23 0.05 0.00 0.01 -0.04 0.95 0.96 2lfbA3 ARG 73 H 0.15 0.59 -0.34 -0.55 8.46 8.30 2lfbA3 ARG 73 HA 0.30 0.04 0.43 -0.75 4.34 4.36 2lfbA3 ARG 73 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2lfbA3 ARG 73 HB3 -0.16 0.01 -0.00 -0.04 1.80 1.61 2lfbA3 ARG 73 HG2 0.09 -0.03 0.15 -0.04 1.67 1.84 2lfbA3 ARG 73 HG3 0.06 -0.06 0.15 -0.04 1.67 1.79 2lfbA3 ARG 73 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.14 2lfbA3 ARG 73 HD3 0.06 0.09 0.03 -0.04 3.22 3.35 2lfbA3 VAL 74 H 0.32 0.35 -0.08 -0.55 8.24 8.28 2lfbA3 VAL 74 HA 0.59 0.06 0.39 -0.75 4.13 4.42 2lfbA3 VAL 74 HB 0.24 0.07 0.14 -0.04 2.12 2.54 2lfbA3 VAL 74 HG13 0.24 -0.00 -0.07 -0.04 0.97 1.09 2lfbA3 VAL 74 HG23 0.31 -0.00 -0.06 -0.04 0.95 1.16 2lfbA3 TYR 75 H 0.37 0.38 -0.12 -0.55 8.29 8.37 2lfbA3 TYR 75 HA 0.22 0.07 0.33 -0.75 4.56 4.43 2lfbA3 TYR 75 HB2 0.13 -0.01 0.03 -0.04 3.06 3.17 2lfbA3 TYR 75 HB3 0.14 0.02 0.12 -0.04 2.98 3.22 2lfbA3 TYR 75 HD2 0.10 -0.05 -0.11 -0.04 7.15 7.06 2lfbA3 TYR 75 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 2lfbA3 ASN 76 H 0.38 0.68 -0.03 -0.55 8.53 9.02 2lfbA3 ASN 76 HA 0.21 -0.04 0.39 -0.75 4.76 4.56 2lfbA3 ASN 76 HB2 0.18 -0.07 0.11 -0.04 2.88 3.06 2lfbA3 ASN 76 HB3 0.32 0.18 0.21 -0.04 2.79 3.46 2lfbA3 ASN 76 HD21 0.15 -0.00 -0.11 -0.04 7.03 7.02 2lfbA3 ASN 76 HD22 0.12 -0.04 -0.05 -0.04 7.74 7.72 2lfbA3 TRP 77 H 0.54 0.58 -0.27 -0.55 7.97 8.28 2lfbA3 TRP 77 HA -0.01 -0.01 0.39 -0.75 4.62 4.23 2lfbA3 TRP 77 HB2 0.16 0.09 0.13 -0.04 3.23 3.58 2lfbA3 TRP 77 HB3 0.07 0.04 0.23 -0.04 3.23 3.53 2lfbA3 TRP 77 HD1 -1.04 0.00 -0.01 -0.04 7.22 6.13 2lfbA3 TRP 77 HE1 -0.63 -0.02 -0.02 -0.04 10.20 9.48 2lfbA3 TRP 77 HE3 -1.16 0.07 -0.38 -0.04 7.59 6.08 2lfbA3 TRP 77 HZ2 -0.24 -0.00 -0.04 -0.04 7.44 7.12 2lfbA3 TRP 77 HZ3 -1.08 0.04 -0.04 -0.04 7.13 6.01 2lfbA3 TRP 77 HH2 -0.25 0.03 -0.09 -0.04 7.19 6.84 2lfbA3 PHE 78 H 0.64 0.73 0.09 -0.55 8.34 9.25 2lfbA3 PHE 78 HA 0.35 0.00 0.47 -0.75 4.62 4.69 2lfbA3 PHE 78 HB2 0.17 0.08 0.20 -0.04 3.15 3.55 2lfbA3 PHE 78 HB3 0.10 0.03 0.07 -0.04 3.06 3.22 2lfbA3 PHE 78 HD2 0.09 0.10 0.08 -0.04 7.28 7.52 2lfbA3 PHE 78 HE2 -0.27 -0.05 -0.01 -0.04 7.38 7.01 2lfbA3 PHE 78 HZ 0.02 0.04 -0.04 -0.04 7.32 7.29 2lfbA3 ALA 79 H 0.34 0.73 -0.01 -0.55 8.40 8.92 2lfbA3 ALA 79 HA 0.16 0.01 0.43 -0.75 4.34 4.18 2lfbA3 ALA 79 HB3 0.23 -0.00 0.07 -0.04 1.41 1.66 2lfbA3 ASN 80 H 0.06 0.55 -0.31 -0.55 8.53 8.28 2lfbA3 ASN 80 HA -0.02 -0.06 0.43 -0.75 4.76 4.35 2lfbA3 ASN 80 HB2 -0.03 0.01 0.13 -0.04 2.88 2.94 2lfbA3 ASN 80 HB3 -0.25 0.11 0.21 -0.04 2.79 2.82 2lfbA3 ASN 80 HD21 -0.36 0.09 -0.47 -0.04 7.03 6.25 2lfbA3 ASN 80 HD22 -0.21 -0.03 -0.06 -0.04 7.74 7.40 2lfbA3 ARG 81 H -0.28 0.67 -0.02 -0.55 8.46 8.27 2lfbA3 ARG 81 HA -0.36 -0.02 0.51 -0.75 4.34 3.72 2lfbA3 ARG 81 HB2 -0.37 0.12 0.30 -0.04 1.90 1.91 2lfbA3 ARG 81 HB3 -0.11 -0.00 0.10 -0.04 1.80 1.74 2lfbA3 ARG 81 HG2 -1.09 -0.02 0.02 -0.04 1.67 0.53 2lfbA3 ARG 81 HG3 -0.61 -0.03 0.06 -0.04 1.67 1.05 2lfbA3 ARG 81 HD2 -1.02 -0.06 0.02 -0.04 3.22 2.12 2lfbA3 ARG 81 HD3 -3.00 0.03 -0.00 -0.04 3.22 0.20 2lfbA3 ARG 82 H -0.01 0.62 0.03 -0.55 8.46 8.55 2lfbA3 ARG 82 HA -0.01 0.05 0.28 -0.75 4.34 3.91 2lfbA3 ARG 82 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 2lfbA3 ARG 82 HB3 0.04 0.01 0.10 -0.04 1.80 1.91 2lfbA3 ARG 82 HG2 0.08 0.16 0.13 -0.04 1.67 1.99 2lfbA3 ARG 82 HG3 0.05 -0.02 -0.11 -0.04 1.67 1.55 2lfbA3 ARG 82 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 2lfbA3 ARG 82 HD3 0.07 0.04 -0.00 -0.04 3.22 3.29 2lfbA3 LYS 83 H 0.00 0.50 -0.44 -0.55 8.42 7.93 2lfbA3 LYS 83 HA 0.06 -0.01 0.60 -0.75 4.32 4.22 2lfbA3 LYS 83 HB2 0.06 0.10 0.11 -0.04 1.87 2.10 2lfbA3 LYS 83 HB3 0.03 0.09 0.23 -0.04 1.79 2.11 2lfbA3 LYS 83 HG2 0.15 -0.02 -0.01 -0.04 1.46 1.54 2lfbA3 LYS 83 HG3 0.27 -0.09 -0.15 -0.04 1.46 1.45 2lfbA3 LYS 83 HD2 0.18 -0.05 0.02 -0.04 1.69 1.81 2lfbA3 LYS 83 HD3 0.07 -0.02 0.07 -0.04 1.68 1.77 2lfbA3 LYS 83 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 2lfbA3 LYS 83 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.01 2lfbA3 GLU 84 H -0.03 0.90 0.11 -0.55 8.60 9.03 2lfbA3 GLU 84 HA 0.03 -0.08 0.55 -0.75 4.29 4.03 2lfbA3 GLU 84 HB2 -0.12 0.22 0.26 -0.04 2.09 2.41 2lfbA3 GLU 84 HB3 -0.09 0.03 0.13 -0.04 1.99 2.02 2lfbA3 GLU 84 HG2 -0.08 0.03 0.12 -0.04 2.34 2.38 2lfbA3 GLU 84 HG3 -0.10 -0.08 0.11 -0.04 2.34 2.24 2lfbA3 GLU 85 H -0.01 0.48 -0.52 -0.55 8.60 8.00 2lfbA3 GLU 85 HA 0.11 0.05 0.32 -0.75 4.29 4.02 2lfbA3 GLU 85 HB2 -0.05 0.02 0.02 -0.04 2.09 2.04 2lfbA3 GLU 85 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.98 2lfbA3 GLU 85 HG2 -0.33 0.00 0.09 -0.04 2.34 2.06 2lfbA3 GLU 85 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.23 2lfbA3 ALA 86 H 0.10 0.23 -0.84 -0.55 8.40 7.34 2lfbA3 ALA 86 HA 0.04 0.09 0.51 -0.75 4.34 4.23 2lfbA3 ALA 86 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2lfbA3 PHE 87 H 0.17 0.74 0.28 -0.55 8.34 8.97 2lfbA3 PHE 87 HA 0.01 -0.02 0.51 -0.75 4.62 4.38 2lfbA3 PHE 87 HB2 0.00 0.09 0.19 -0.04 3.15 3.40 2lfbA3 PHE 87 HB3 0.00 0.02 0.19 -0.04 3.06 3.23 2lfbA3 PHE 87 HD2 -0.00 -0.04 -0.04 -0.04 7.28 7.16 2lfbA3 PHE 87 HE2 -0.00 -0.05 0.05 -0.04 7.38 7.34 2lfbA3 PHE 87 HZ -0.00 0.02 0.03 -0.04 7.32 7.33 2lfbA3 ARG 88 H 0.21 0.53 0.13 -0.55 8.46 8.78 2lfbA3 ARG 88 HA 0.13 -0.07 0.19 -0.75 4.34 3.84 2lfbA3 ARG 88 HB2 0.03 -0.06 0.14 -0.04 1.90 1.97 2lfbA3 ARG 88 HB3 0.10 0.16 0.07 -0.04 1.80 2.08 2lfbA3 ARG 88 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.53 2lfbA3 ARG 88 HG3 -0.01 0.11 -0.10 -0.04 1.67 1.63 2lfbA3 ARG 88 HD2 -0.09 0.04 -0.46 -0.04 3.22 2.66 2lfbA3 ARG 88 HD3 -0.05 -0.03 -0.13 -0.04 3.22 2.97 2lfbA3 HIS 89 H 0.23 0.01 -0.70 -0.55 8.41 7.40 2lfbA3 HIS 89 HA 0.02 0.05 0.29 -0.75 4.63 4.24 2lfbA3 HIS 89 HB2 0.02 -0.05 -0.20 -0.04 3.26 2.99 2lfbA3 HIS 89 HB3 0.01 -0.00 -0.11 -0.04 3.20 3.06 2lfbA3 HIS 89 HD2 0.00 -0.04 -0.12 -0.04 6.97 6.78 2lfbA3 HIS 89 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 2lfbA3 LYS 90 H 0.10 0.26 -0.34 -0.55 8.42 7.89 2lfbA3 LYS 90 HA 0.02 0.18 0.66 -0.75 4.32 4.42 2lfbA3 LYS 90 HB2 0.03 -0.01 0.00 -0.04 1.87 1.85 2lfbA3 LYS 90 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.69 2lfbA3 LYS 90 HG2 0.01 0.06 0.10 -0.04 1.46 1.59 2lfbA3 LYS 90 HG3 0.00 -0.05 0.01 -0.04 1.46 1.39 2lfbA3 LYS 90 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2lfbA3 LYS 90 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.51 2lfbA3 LYS 90 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2lfbA3 LYS 90 HE3 0.00 0.01 -0.43 -0.04 2.99 2.53 2lfbA3 LEU 91 H 0.08 0.34 0.20 -0.55 8.37 8.44 2lfbA3 LEU 91 HA 0.05 0.10 0.52 -0.75 4.35 4.27 2lfbA3 LEU 91 HB2 0.36 -0.02 0.27 -0.04 1.64 2.22 2lfbA3 LEU 91 HB3 0.22 -0.12 0.14 -0.04 1.64 1.84 2lfbA3 LEU 91 HG -0.12 -0.03 0.07 -0.04 1.64 1.52 2lfbA3 LEU 91 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 2lfbA3 LEU 91 HD23 -0.38 0.00 0.12 -0.04 0.89 0.60 2lfbA3 ALA 92 H 0.35 0.04 0.06 -0.55 8.40 8.30 2lfbA3 ALA 92 HA 0.02 -0.09 0.38 -0.75 4.34 3.89 2lfbA3 ALA 92 HB3 0.04 0.06 -0.03 -0.04 1.41 1.43 2lfbA3 MET 93 H 0.06 0.06 0.05 -0.55 8.47 8.09 2lfbA3 MET 93 HA 0.01 0.03 0.29 -0.75 4.52 4.09 2lfbA3 MET 93 HB2 -0.09 -0.05 0.10 -0.04 2.15 2.08 2lfbA3 MET 93 HB3 -0.14 0.04 0.20 -0.04 2.03 2.09 2lfbA3 MET 93 HG2 -0.02 -0.08 -0.05 -0.04 2.63 2.44 2lfbA3 MET 93 HG3 0.02 -0.02 -0.08 -0.04 2.56 2.44 2lfbA3 MET 93 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 2lfbA3 ASP 94 H 0.04 -0.06 -1.12 -0.55 8.40 6.71 2lfbA3 ASP 94 HA 0.01 0.40 0.24 -0.75 4.63 4.53 2lfbA3 ASP 94 HB2 -0.00 -0.14 -0.12 -0.04 2.71 2.40 2lfbA3 ASP 94 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.84 2lfbA3 THR 95 H -0.01 0.63 -0.39 -0.55 8.28 7.97 2lfbA3 THR 95 HA 0.02 0.04 0.55 -0.75 4.39 4.25 2lfbA3 THR 95 HB -0.06 -0.09 -0.01 -0.04 4.32 4.13 2lfbA3 THR 95 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.05 2lfbA3 TYR 96 H -0.04 0.07 0.12 -0.55 8.29 7.89 2lfbA3 TYR 96 HA -0.02 0.09 0.37 -0.75 4.56 4.24 2lfbA3 TYR 96 HB2 -0.02 -0.02 0.03 -0.04 3.06 3.00 2lfbA3 TYR 96 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.88 2lfbA3 TYR 96 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 2lfbA3 TYR 96 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 2lfbA3 LYS 97 H 0.05 0.11 0.09 -0.55 8.42 8.12 2lfbA3 LYS 97 HA 0.01 0.17 -0.04 -0.75 4.32 3.71 2lfbA3 LYS 97 HB2 -0.03 0.04 0.14 -0.04 1.87 1.99 2lfbA3 LYS 97 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 2lfbA3 LYS 97 HG2 -0.03 -0.10 -0.04 -0.04 1.46 1.26 2lfbA3 LYS 97 HG3 -0.03 0.06 -0.19 -0.04 1.46 1.25 2lfbA3 LYS 97 HD2 -0.04 0.03 0.00 -0.04 1.69 1.63 2lfbA3 LYS 97 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.58 2lfbA3 LYS 97 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 2lfbA3 LYS 97 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 2lfbA3 LEU 98 H 0.02 0.39 -0.33 -0.55 8.37 7.91 2lfbA3 LEU 98 HA -0.10 -0.10 0.33 -0.75 4.35 3.72 2lfbA3 LEU 98 HB2 -0.05 -0.00 -0.00 -0.04 1.64 1.55 2lfbA3 LEU 98 HB3 -0.08 0.15 0.33 -0.04 1.64 1.99 2lfbA3 LEU 98 HG -0.46 -0.13 0.04 -0.04 1.64 1.05 2lfbA3 LEU 98 HD13 -0.20 -0.01 0.07 -0.04 0.93 0.76 2lfbA3 LEU 98 HD23 -0.35 0.00 -0.13 -0.04 0.89 0.37 2lfbA3 ASN 99 H -0.05 0.26 -0.08 -0.55 8.53 8.10 2lfbA3 ASN 99 HA -0.07 0.22 0.43 -0.75 4.76 4.59 2lfbA3 ASN 99 HB2 -0.03 0.02 -0.00 -0.04 2.88 2.83 2lfbA3 ASN 99 HB3 -0.04 0.15 -0.23 -0.04 2.79 2.63 2lfbA3 ASN 99 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2lfbA3 ASN 99 HD22 0.07 0.01 -0.06 -0.04 7.74 7.71