============================================================================= 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 -5.130 -2.835 3.339 -99.200 -91.000 TRP 17 1.040 -1.271 -6.061 3.301 -99.200 -91.000 TRP6 17 1.020 -2.146 -7.199 1.389 -99.200 -91.000 PHE 26 1.000 5.658 -13.251 5.716 -99.200 -91.000 TYR 29 0.840 9.355 -11.167 -1.193 -99.200 -91.000 TYR 76 0.840 2.887 -1.229 -8.034 -99.200 -91.000 TRP 78 1.040 3.066 -7.901 -0.709 -99.200 -91.000 TRP6 78 1.020 4.561 -9.063 0.748 -99.200 -91.000 PHE 79 1.000 4.011 -9.520 -4.330 -99.200 -91.000 PHE 88 1.000 17.037 3.141 1.262 -99.200 -91.000 HIS 90 0.900 22.926 -6.014 -3.073 -99.200 -91.000 TYR 97 0.840 23.909 2.702 13.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lfbA19 MET 0 HA -0.00 -0.02 0.11 -0.75 4.52 3.85 2lfbA19 MET 0 HB2 -0.00 0.02 -0.02 -0.04 2.15 2.11 2lfbA19 MET 0 HB3 -0.00 -0.22 0.08 -0.04 2.03 1.85 2lfbA19 MET 0 HG2 -0.00 0.04 0.03 -0.04 2.63 2.65 2lfbA19 MET 0 HG3 -0.00 0.00 0.02 -0.04 2.56 2.53 2lfbA19 MET 0 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2lfbA19 ALA 1 H -0.00 -0.08 -0.06 -0.55 8.40 7.71 2lfbA19 ALA 1 HA -0.00 0.01 0.24 -0.75 4.34 3.83 2lfbA19 ALA 1 HB3 -0.00 0.04 0.16 -0.04 1.41 1.57 2lfbA19 ARG 2 H -0.00 0.11 0.09 -0.55 8.46 8.10 2lfbA19 ARG 2 HA -0.00 0.02 0.29 -0.75 4.34 3.89 2lfbA19 ARG 2 HB2 -0.00 0.00 0.06 -0.04 1.90 1.92 2lfbA19 ARG 2 HB3 -0.00 0.13 0.02 -0.04 1.80 1.91 2lfbA19 ARG 2 HG2 -0.00 0.00 0.15 -0.04 1.67 1.78 2lfbA19 ARG 2 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2lfbA19 ARG 2 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 2lfbA19 ARG 2 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 2lfbA19 ILE 3 H -0.00 0.05 -0.15 -0.55 8.25 7.60 2lfbA19 ILE 3 HA -0.00 0.21 0.77 -0.75 4.18 4.41 2lfbA19 ILE 3 HB -0.00 0.05 -0.03 -0.04 1.89 1.87 2lfbA19 ILE 3 HG12 0.00 -0.02 -0.27 -0.04 1.49 1.16 2lfbA19 ILE 3 HG13 0.00 0.03 -0.06 -0.04 1.21 1.14 2lfbA19 ILE 3 HG23 -0.00 -0.03 0.04 -0.04 0.93 0.90 2lfbA19 ILE 3 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2lfbA19 ASP 4 H -0.00 0.40 -0.23 -0.55 8.40 8.02 2lfbA19 ASP 4 HA -0.00 0.00 0.28 -0.75 4.63 4.15 2lfbA19 ASP 4 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 2lfbA19 ASP 4 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.69 2lfbA19 PRO 5 HA -0.00 0.08 0.44 -0.51 4.44 4.45 2lfbA19 PRO 5 HB2 0.00 0.07 0.11 -0.04 2.28 2.43 2lfbA19 PRO 5 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 2lfbA19 PRO 5 HG2 0.00 0.07 -0.07 -0.04 2.03 1.98 2lfbA19 PRO 5 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 2lfbA19 PRO 5 HD2 -0.00 -0.02 -0.36 -0.04 3.68 3.26 2lfbA19 PRO 5 HD3 -0.00 0.07 0.02 -0.04 3.65 3.70 2lfbA19 THR 6 H -0.00 0.41 -0.46 -0.55 8.28 7.68 2lfbA19 THR 6 HA 0.00 0.07 0.40 -0.75 4.39 4.11 2lfbA19 THR 6 HB -0.00 -0.08 0.01 -0.04 4.32 4.21 2lfbA19 THR 6 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 2lfbA19 LYS 7 H -0.00 0.03 -0.15 -0.55 8.42 7.74 2lfbA19 LYS 7 HA 0.00 0.24 0.73 -0.75 4.32 4.54 2lfbA19 LYS 7 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.92 2lfbA19 LYS 7 HB3 -0.00 0.08 -0.08 -0.04 1.79 1.75 2lfbA19 LYS 7 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2lfbA19 LYS 7 HG3 -0.00 0.01 0.12 -0.04 1.46 1.55 2lfbA19 LYS 7 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2lfbA19 LYS 7 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.67 2lfbA19 LYS 7 HE2 -0.02 0.07 0.01 -0.04 2.99 3.02 2lfbA19 LYS 7 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 2lfbA19 LYS 8 H -0.00 0.13 0.11 -0.55 8.42 8.10 2lfbA19 LYS 8 HA -0.00 0.01 0.34 -0.75 4.32 3.92 2lfbA19 LYS 8 HB2 0.00 0.22 0.06 -0.04 1.87 2.11 2lfbA19 LYS 8 HB3 0.00 -0.02 0.18 -0.04 1.79 1.91 2lfbA19 LYS 8 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2lfbA19 LYS 8 HG3 -0.00 -0.13 -0.18 -0.04 1.46 1.12 2lfbA19 LYS 8 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 2lfbA19 LYS 8 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.56 2lfbA19 LYS 8 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2lfbA19 LYS 8 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2lfbA19 GLY 9 H 0.00 0.07 -0.16 -0.55 8.43 7.80 2lfbA19 GLY 9 HA2 0.01 0.15 -0.07 -0.51 4.01 3.58 2lfbA19 GLY 9 HA3 0.01 0.08 0.11 -0.51 4.01 3.70 2lfbA19 ARG 10 H 0.00 0.07 -0.62 -0.55 8.46 7.36 2lfbA19 ARG 10 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 2lfbA19 ARG 10 HB2 0.01 -0.04 0.14 -0.04 1.90 1.96 2lfbA19 ARG 10 HB3 0.00 -0.01 0.09 -0.04 1.80 1.85 2lfbA19 ARG 10 HG2 0.01 0.03 -0.44 -0.04 1.67 1.23 2lfbA19 ARG 10 HG3 0.01 0.02 0.13 -0.04 1.67 1.79 2lfbA19 ARG 10 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2lfbA19 ARG 10 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2lfbA19 ARG 11 H 0.01 0.27 0.29 -0.55 8.46 8.47 2lfbA19 ARG 11 HA 0.02 -0.00 0.56 -0.75 4.34 4.16 2lfbA19 ARG 11 HB2 0.01 0.03 0.17 -0.04 1.90 2.08 2lfbA19 ARG 11 HB3 0.02 0.07 0.02 -0.04 1.80 1.87 2lfbA19 ARG 11 HG2 0.02 -0.13 0.16 -0.04 1.67 1.68 2lfbA19 ARG 11 HG3 0.01 0.01 0.08 -0.04 1.67 1.74 2lfbA19 ARG 11 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 2lfbA19 ARG 11 HD3 0.02 -0.02 0.05 -0.04 3.22 3.24 2lfbA19 ASN 12 H 0.04 0.07 0.12 -0.55 8.53 8.21 2lfbA19 ASN 12 HA 0.06 0.05 0.31 -0.75 4.76 4.43 2lfbA19 ASN 12 HB2 0.03 -0.06 -0.20 -0.04 2.88 2.61 2lfbA19 ASN 12 HB3 0.02 0.12 0.02 -0.04 2.79 2.91 2lfbA19 ASN 12 HD21 0.05 -0.03 0.01 -0.04 7.03 7.01 2lfbA19 ASN 12 HD22 0.06 -0.03 0.02 -0.04 7.74 7.74 2lfbA19 ARG 13 H 0.04 -0.09 -0.33 -0.55 8.46 7.53 2lfbA19 ARG 13 HA 0.01 0.05 0.34 -0.75 4.34 3.99 2lfbA19 ARG 13 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 2lfbA19 ARG 13 HB3 0.02 0.21 0.07 -0.04 1.80 2.05 2lfbA19 ARG 13 HG2 0.02 0.00 0.02 -0.04 1.67 1.68 2lfbA19 ARG 13 HG3 0.05 -0.19 0.09 -0.04 1.67 1.58 2lfbA19 ARG 13 HD2 0.09 -0.04 -0.04 -0.04 3.22 3.19 2lfbA19 ARG 13 HD3 0.04 0.09 -0.31 -0.04 3.22 2.99 2lfbA19 PHE 14 H 0.13 -0.08 -0.08 -0.55 8.34 7.76 2lfbA19 PHE 14 HA -0.08 0.21 0.60 -0.75 4.62 4.60 2lfbA19 PHE 14 HB2 -0.11 0.00 0.08 -0.04 3.15 3.08 2lfbA19 PHE 14 HB3 -0.11 -0.14 0.04 -0.04 3.06 2.80 2lfbA19 PHE 14 HD2 -0.20 0.00 -0.26 -0.04 7.28 6.77 2lfbA19 PHE 14 HE2 -0.82 0.01 -0.27 -0.04 7.38 6.27 2lfbA19 PHE 14 HZ -1.30 -0.19 -0.07 -0.04 7.32 5.72 2lfbA19 LYS 15 H -0.80 0.44 0.29 -0.55 8.42 7.80 2lfbA19 LYS 15 HA -0.11 0.05 0.47 -0.75 4.32 3.98 2lfbA19 LYS 15 HB2 -0.07 -0.13 0.00 -0.04 1.87 1.63 2lfbA19 LYS 15 HB3 -0.10 0.12 0.00 -0.04 1.79 1.76 2lfbA19 LYS 15 HG2 -0.31 0.10 0.04 -0.04 1.46 1.25 2lfbA19 LYS 15 HG3 -0.14 -0.05 -0.25 -0.04 1.46 0.97 2lfbA19 LYS 15 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.50 2lfbA19 LYS 15 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.48 2lfbA19 LYS 15 HE2 -0.07 -0.09 0.02 -0.04 2.99 2.81 2lfbA19 LYS 15 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.91 2lfbA19 TRP 16 H 0.15 0.08 -0.03 -0.55 7.97 7.61 2lfbA19 TRP 16 HA -0.26 0.17 0.65 -0.75 4.62 4.42 2lfbA19 TRP 16 HB2 -0.08 0.03 0.16 -0.04 3.23 3.30 2lfbA19 TRP 16 HB3 -0.11 -0.08 0.15 -0.04 3.23 3.15 2lfbA19 TRP 16 HD1 0.09 0.03 -0.01 -0.04 7.22 7.30 2lfbA19 TRP 16 HE1 0.11 0.02 -0.03 -0.04 10.20 10.26 2lfbA19 TRP 16 HE3 -0.01 -0.01 -0.03 -0.04 7.59 7.49 2lfbA19 TRP 16 HZ2 -0.03 0.11 -0.37 -0.04 7.44 7.11 2lfbA19 TRP 16 HZ3 -0.09 0.00 -0.07 -0.04 7.13 6.93 2lfbA19 TRP 16 HH2 -0.11 -0.05 -0.14 -0.04 7.19 6.85 2lfbA19 GLY 17 H 0.15 0.26 0.16 -0.55 8.43 8.45 2lfbA19 GLY 17 HA2 -0.01 0.18 0.44 -0.51 4.01 4.11 2lfbA19 GLY 17 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2lfbA19 PRO 18 HA -0.02 0.12 0.45 -0.51 4.44 4.48 2lfbA19 PRO 18 HB2 -0.01 0.08 0.04 -0.04 2.28 2.34 2lfbA19 PRO 18 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 2lfbA19 PRO 18 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2lfbA19 PRO 18 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 2lfbA19 PRO 18 HD2 -0.01 0.14 0.25 -0.04 3.68 4.02 2lfbA19 PRO 18 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 2lfbA19 ALA 19 H -0.01 0.05 -0.26 -0.55 8.40 7.63 2lfbA19 ALA 19 HA -0.02 0.17 0.67 -0.75 4.34 4.41 2lfbA19 ALA 19 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 2lfbA19 SER 20 H -0.02 0.09 -0.15 -0.55 8.46 7.84 2lfbA19 SER 20 HA -0.08 0.06 0.23 -0.75 4.49 3.95 2lfbA19 SER 20 HB2 -0.07 0.09 0.04 -0.04 3.95 3.97 2lfbA19 SER 20 HB3 0.15 0.03 0.00 -0.04 3.93 4.07 2lfbA19 GLN 21 H -0.17 0.30 -0.51 -0.55 8.47 7.55 2lfbA19 GLN 21 HA -0.72 -0.01 0.40 -0.75 4.36 3.28 2lfbA19 GLN 21 HB2 -0.01 0.14 0.05 -0.04 2.15 2.28 2lfbA19 GLN 21 HB3 -0.10 -0.01 0.04 -0.04 2.02 1.91 2lfbA19 GLN 21 HG2 -0.09 0.13 0.10 -0.04 2.40 2.49 2lfbA19 GLN 21 HG3 -0.05 0.02 0.03 -0.04 2.39 2.36 2lfbA19 GLN 21 HE21 -0.15 0.40 0.14 -0.04 6.97 7.32 2lfbA19 GLN 21 HE22 -0.39 -0.05 0.01 -0.04 7.69 7.22 2lfbA19 GLN 22 H -0.07 0.64 -0.11 -0.55 8.47 8.38 2lfbA19 GLN 22 HA 0.14 0.02 0.36 -0.75 4.36 4.14 2lfbA19 GLN 22 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 2lfbA19 GLN 22 HB3 0.00 0.10 0.18 -0.04 2.02 2.26 2lfbA19 GLN 22 HG2 -0.05 0.04 -0.05 -0.04 2.40 2.30 2lfbA19 GLN 22 HG3 -0.02 -0.04 -0.26 -0.04 2.39 2.03 2lfbA19 GLN 22 HE21 -0.02 0.04 0.09 -0.04 6.97 7.05 2lfbA19 GLN 22 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 2lfbA19 ILE 23 H -0.17 0.30 -0.40 -0.55 8.25 7.43 2lfbA19 ILE 23 HA -0.07 0.03 0.29 -0.75 4.18 3.68 2lfbA19 ILE 23 HB -0.26 0.10 0.08 -0.04 1.89 1.77 2lfbA19 ILE 23 HG12 -0.10 0.01 -0.11 -0.04 1.49 1.25 2lfbA19 ILE 23 HG13 -0.05 -0.04 -0.08 -0.04 1.21 1.00 2lfbA19 ILE 23 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2lfbA19 ILE 23 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 2lfbA19 LEU 24 H -0.61 0.48 -0.08 -0.55 8.37 7.61 2lfbA19 LEU 24 HA -0.80 0.00 0.35 -0.75 4.35 3.15 2lfbA19 LEU 24 HB2 -1.52 0.11 0.20 -0.04 1.64 0.39 2lfbA19 LEU 24 HB3 -3.35 -0.00 0.02 -0.04 1.64 -1.72 2lfbA19 LEU 24 HG -1.46 0.08 -0.02 -0.04 1.64 0.21 2lfbA19 LEU 24 HD13 -2.76 -0.02 -0.06 -0.04 0.93 -1.95 2lfbA19 LEU 24 HD23 -2.07 -0.01 -0.03 -0.04 0.89 -1.26 2lfbA19 PHE 25 H -0.43 0.69 -0.05 -0.55 8.34 7.99 2lfbA19 PHE 25 HA 0.11 0.02 0.42 -0.75 4.62 4.42 2lfbA19 PHE 25 HB2 -0.07 0.09 0.15 -0.04 3.15 3.28 2lfbA19 PHE 25 HB3 0.01 -0.02 0.01 -0.04 3.06 3.02 2lfbA19 PHE 25 HD2 -0.05 -0.01 -0.12 -0.04 7.28 7.06 2lfbA19 PHE 25 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.23 2lfbA19 PHE 25 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.21 2lfbA19 GLN 26 H 0.10 0.62 -0.07 -0.55 8.47 8.58 2lfbA19 GLN 26 HA 0.13 0.02 0.34 -0.75 4.36 4.09 2lfbA19 GLN 26 HB2 0.06 -0.05 0.04 -0.04 2.15 2.17 2lfbA19 GLN 26 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2lfbA19 GLN 26 HG2 0.01 0.13 0.21 -0.04 2.40 2.72 2lfbA19 GLN 26 HG3 0.05 0.03 -0.07 -0.04 2.39 2.36 2lfbA19 GLN 26 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2lfbA19 GLN 26 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.57 2lfbA19 ALA 27 H 0.10 0.57 -0.31 -0.55 8.40 8.21 2lfbA19 ALA 27 HA 0.19 -0.05 0.44 -0.75 4.34 4.16 2lfbA19 ALA 27 HB3 0.29 0.00 0.11 -0.04 1.41 1.77 2lfbA19 TYR 28 H 0.52 0.64 0.00 -0.55 8.29 8.90 2lfbA19 TYR 28 HA 0.43 0.13 0.38 -0.75 4.56 4.75 2lfbA19 TYR 28 HB2 0.58 0.05 0.16 -0.04 3.06 3.81 2lfbA19 TYR 28 HB3 0.32 0.05 0.10 -0.04 2.98 3.41 2lfbA19 TYR 28 HD2 0.21 -0.01 -0.02 -0.04 7.15 7.29 2lfbA19 TYR 28 HE2 -0.07 0.04 0.05 -0.04 6.85 6.83 2lfbA19 GLU 29 H 0.31 0.55 -0.26 -0.55 8.60 8.65 2lfbA19 GLU 29 HA 0.13 -0.01 0.29 -0.75 4.29 3.93 2lfbA19 GLU 29 HB2 0.17 0.00 0.06 -0.04 2.09 2.29 2lfbA19 GLU 29 HB3 0.12 0.09 0.08 -0.04 1.99 2.23 2lfbA19 GLU 29 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.31 2lfbA19 GLU 29 HG3 0.07 0.00 0.10 -0.04 2.34 2.48 2lfbA19 ARG 30 H 0.13 0.37 -0.36 -0.55 8.46 8.05 2lfbA19 ARG 30 HA 0.04 0.00 0.69 -0.75 4.34 4.31 2lfbA19 ARG 30 HB2 0.08 0.11 0.23 -0.04 1.90 2.28 2lfbA19 ARG 30 HB3 0.04 -0.15 0.04 -0.04 1.80 1.69 2lfbA19 ARG 30 HG2 0.05 -0.07 0.02 -0.04 1.67 1.63 2lfbA19 ARG 30 HG3 0.08 0.27 0.06 -0.04 1.67 2.04 2lfbA19 ARG 30 HD2 0.10 0.00 0.03 -0.04 3.22 3.31 2lfbA19 ARG 30 HD3 0.06 -0.11 -0.01 -0.04 3.22 3.12 2lfbA19 GLN 31 H 0.04 0.76 0.14 -0.55 8.47 8.86 2lfbA19 GLN 31 HA -0.11 0.08 0.46 -0.75 4.36 4.03 2lfbA19 GLN 31 HB2 -0.15 -0.11 0.09 -0.04 2.15 1.94 2lfbA19 GLN 31 HB3 -0.07 0.12 0.08 -0.04 2.02 2.11 2lfbA19 GLN 31 HG2 -0.03 -0.04 -0.24 -0.04 2.40 2.05 2lfbA19 GLN 31 HG3 -0.13 -0.01 -0.17 -0.04 2.39 2.04 2lfbA19 GLN 31 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2lfbA19 GLN 31 HE22 -0.02 -0.10 -0.01 -0.04 7.69 7.53 2lfbA19 LYS 32 H -0.25 0.04 0.17 -0.55 8.42 7.83 2lfbA19 LYS 32 HA -0.41 0.15 0.74 -0.75 4.32 4.05 2lfbA19 LYS 32 HB2 -0.28 -0.07 0.10 -0.04 1.87 1.59 2lfbA19 LYS 32 HB3 -0.29 0.06 0.02 -0.04 1.79 1.54 2lfbA19 LYS 32 HG2 -0.62 0.06 0.07 -0.04 1.46 0.93 2lfbA19 LYS 32 HG3 -1.72 0.04 0.02 -0.04 1.46 -0.24 2lfbA19 LYS 32 HD2 -0.25 -0.05 0.03 -0.04 1.69 1.38 2lfbA19 LYS 32 HD3 -0.34 -0.00 -0.00 -0.04 1.68 1.29 2lfbA19 LYS 32 HE2 -0.48 0.15 -0.11 -0.04 2.99 2.51 2lfbA19 LYS 32 HE3 -0.29 -0.17 -0.04 -0.04 2.99 2.45 2lfbA19 ASN 33 H -0.25 -0.01 0.04 -0.55 8.53 7.76 2lfbA19 ASN 33 HA -0.29 0.23 0.73 -0.75 4.76 4.68 2lfbA19 ASN 33 HB2 -0.13 -0.03 0.13 -0.04 2.88 2.80 2lfbA19 ASN 33 HB3 -0.11 -0.02 -0.10 -0.04 2.79 2.52 2lfbA19 ASN 33 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.83 2lfbA19 ASN 33 HD22 -0.07 0.03 -0.04 -0.04 7.74 7.62 2lfbA19 PRO 34 HA -0.20 0.07 0.30 -0.51 4.44 4.09 2lfbA19 PRO 34 HB2 0.09 -0.07 0.07 -0.04 2.28 2.32 2lfbA19 PRO 34 HB3 -0.10 0.09 -0.06 -0.04 2.02 1.91 2lfbA19 PRO 34 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 2lfbA19 PRO 34 HG3 0.13 0.05 -0.03 -0.04 2.03 2.14 2lfbA19 PRO 34 HD2 -0.19 0.08 0.10 -0.04 3.68 3.64 2lfbA19 PRO 34 HD3 -0.69 0.36 0.08 -0.04 3.65 3.36 2lfbA19 SER 35 H -0.09 0.59 0.17 -0.55 8.46 8.58 2lfbA19 SER 35 HA -0.03 0.09 -0.03 -0.75 4.49 3.77 2lfbA19 SER 35 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.85 2lfbA19 SER 35 HB3 -0.03 0.01 0.04 -0.04 3.93 3.92 2lfbA19 LYS 36 H 0.00 -0.01 -0.46 -0.55 8.42 7.40 2lfbA19 LYS 36 HA 0.03 0.12 0.22 -0.75 4.32 3.94 2lfbA19 LYS 36 HB2 0.02 -0.02 0.17 -0.04 1.87 2.00 2lfbA19 LYS 36 HB3 0.01 0.27 0.35 -0.04 1.79 2.39 2lfbA19 LYS 36 HG2 0.00 0.14 -0.39 -0.04 1.46 1.18 2lfbA19 LYS 36 HG3 0.01 -0.12 -0.02 -0.04 1.46 1.28 2lfbA19 LYS 36 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 2lfbA19 LYS 36 HD3 0.00 0.06 -0.01 -0.04 1.68 1.69 2lfbA19 LYS 36 HE2 0.01 -0.04 0.06 -0.04 2.99 2.98 2lfbA19 LYS 36 HE3 0.01 -0.02 0.07 -0.04 2.99 3.01 2lfbA19 GLU 37 H 0.02 0.26 0.10 -0.55 8.60 8.43 2lfbA19 GLU 37 HA 0.04 0.07 0.32 -0.75 4.29 3.96 2lfbA19 GLU 37 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 2lfbA19 GLU 37 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 2lfbA19 GLU 37 HG2 0.04 -0.08 -0.06 -0.04 2.34 2.20 2lfbA19 GLU 37 HG3 0.03 0.07 0.01 -0.04 2.34 2.41 2lfbA19 GLU 38 H 0.04 0.11 -0.24 -0.55 8.60 7.96 2lfbA19 GLU 38 HA 0.08 0.07 0.26 -0.75 4.29 3.95 2lfbA19 GLU 38 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 2lfbA19 GLU 38 HB3 0.05 -0.00 -0.10 -0.04 1.99 1.89 2lfbA19 GLU 38 HG2 0.05 0.16 -0.07 -0.04 2.34 2.44 2lfbA19 GLU 38 HG3 0.19 -0.02 -0.03 -0.04 2.34 2.43 2lfbA19 ARG 39 H 0.09 0.60 -0.29 -0.55 8.46 8.30 2lfbA19 ARG 39 HA 0.22 0.05 0.44 -0.75 4.34 4.30 2lfbA19 ARG 39 HB2 0.13 0.11 0.09 -0.04 1.90 2.18 2lfbA19 ARG 39 HB3 0.09 0.01 0.11 -0.04 1.80 1.98 2lfbA19 ARG 39 HG2 0.12 -0.07 -0.20 -0.04 1.67 1.48 2lfbA19 ARG 39 HG3 0.18 -0.01 0.01 -0.04 1.67 1.81 2lfbA19 ARG 39 HD2 0.10 -0.05 -0.03 -0.04 3.22 3.21 2lfbA19 ARG 39 HD3 0.09 0.11 -0.01 -0.04 3.22 3.37 2lfbA19 GLU 40 H 0.08 0.23 -0.04 -0.55 8.60 8.33 2lfbA19 GLU 40 HA 0.07 -0.00 0.32 -0.75 4.29 3.92 2lfbA19 GLU 40 HB2 0.05 0.07 0.17 -0.04 2.09 2.34 2lfbA19 GLU 40 HB3 0.05 0.03 0.02 -0.04 1.99 2.04 2lfbA19 GLU 40 HG2 0.03 0.03 0.01 -0.04 2.34 2.38 2lfbA19 GLU 40 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2lfbA19 THR 41 H 0.07 0.66 -0.12 -0.55 8.28 8.35 2lfbA19 THR 41 HA 0.05 -0.02 0.35 -0.75 4.39 4.01 2lfbA19 THR 41 HB 0.07 0.08 -0.12 -0.04 4.32 4.31 2lfbA19 THR 41 HG23 0.08 0.03 -0.12 -0.04 1.22 1.16 2lfbA19 LEU 42 H 0.12 0.67 -0.22 -0.55 8.37 8.40 2lfbA19 LEU 42 HA 0.08 -0.02 0.19 -0.75 4.35 3.85 2lfbA19 LEU 42 HB2 0.22 0.25 0.19 -0.04 1.64 2.27 2lfbA19 LEU 42 HB3 0.20 -0.07 -0.00 -0.04 1.64 1.72 2lfbA19 LEU 42 HG 0.09 0.02 -0.02 -0.04 1.64 1.68 2lfbA19 LEU 42 HD13 0.25 -0.00 -0.04 -0.04 0.93 1.10 2lfbA19 LEU 42 HD23 -0.13 -0.04 -0.13 -0.04 0.89 0.55 2lfbA19 VAL 43 H 0.12 0.55 -0.19 -0.55 8.24 8.17 2lfbA19 VAL 43 HA 0.12 -0.02 0.48 -0.75 4.13 3.96 2lfbA19 VAL 43 HB 0.07 0.12 0.13 -0.04 2.12 2.40 2lfbA19 VAL 43 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.83 2lfbA19 VAL 43 HG23 0.11 0.01 -0.10 -0.04 0.95 0.93 2lfbA19 GLU 44 H 0.06 0.59 -0.02 -0.55 8.60 8.68 2lfbA19 GLU 44 HA 0.04 -0.03 0.37 -0.75 4.29 3.92 2lfbA19 GLU 44 HB2 0.04 -0.02 0.08 -0.04 2.09 2.14 2lfbA19 GLU 44 HB3 0.05 0.13 0.19 -0.04 1.99 2.31 2lfbA19 GLU 44 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 2lfbA19 GLU 44 HG3 0.03 0.02 -0.14 -0.04 2.34 2.22 2lfbA19 GLU 45 H 0.05 0.75 0.03 -0.55 8.60 8.88 2lfbA19 GLU 45 HA 0.03 -0.01 0.24 -0.75 4.29 3.79 2lfbA19 GLU 45 HB2 0.04 0.20 0.04 -0.04 2.09 2.33 2lfbA19 GLU 45 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.88 2lfbA19 GLU 45 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2lfbA19 GLU 45 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 2lfbA19 CYS 46 H 0.06 0.59 -0.35 -0.55 8.50 8.25 2lfbA19 CYS 46 HA 0.03 -0.04 0.46 -0.75 4.58 4.27 2lfbA19 CYS 46 HB2 0.13 0.17 0.13 -0.04 2.97 3.36 2lfbA19 CYS 46 HB3 0.16 0.00 0.14 -0.04 2.97 3.23 2lfbA19 ASN 47 H 0.07 0.77 0.06 -0.55 8.53 8.89 2lfbA19 ASN 47 HA 0.05 -0.04 0.32 -0.75 4.76 4.33 2lfbA19 ASN 47 HB2 0.04 0.19 0.19 -0.04 2.88 3.26 2lfbA19 ASN 47 HB3 0.03 -0.08 -0.01 -0.04 2.79 2.69 2lfbA19 ASN 47 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 2lfbA19 ASN 47 HD22 0.03 0.03 -0.07 -0.04 7.74 7.68 2lfbA19 ARG 48 H 0.03 0.77 -0.11 -0.55 8.46 8.60 2lfbA19 ARG 48 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2lfbA19 ARG 48 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 2lfbA19 ARG 48 HB3 0.02 0.11 0.12 -0.04 1.80 2.01 2lfbA19 ARG 48 HG2 0.01 0.00 -0.15 -0.04 1.67 1.49 2lfbA19 ARG 48 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2lfbA19 ARG 48 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2lfbA19 ARG 48 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2lfbA19 ALA 49 H 0.02 0.55 -0.08 -0.55 8.40 8.35 2lfbA19 ALA 49 HA 0.01 0.01 0.39 -0.75 4.34 3.99 2lfbA19 ALA 49 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2lfbA19 GLU 50 H 0.02 0.43 -0.51 -0.55 8.60 8.00 2lfbA19 GLU 50 HA 0.01 -0.02 0.46 -0.75 4.29 3.98 2lfbA19 GLU 50 HB2 0.05 0.14 -0.05 -0.04 2.09 2.19 2lfbA19 GLU 50 HB3 0.02 0.03 0.01 -0.04 1.99 2.02 2lfbA19 GLU 50 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2lfbA19 GLU 50 HG3 0.02 -0.13 -0.01 -0.04 2.34 2.18 2lfbA19 CYS 51 H 0.01 0.62 0.02 -0.55 8.50 8.60 2lfbA19 CYS 51 HA 0.00 -0.09 0.38 -0.75 4.58 4.13 2lfbA19 CYS 51 HB2 0.01 -0.03 0.05 -0.04 2.97 2.96 2lfbA19 CYS 51 HB3 0.01 0.01 0.22 -0.04 2.97 3.17 2lfbA19 ILE 52 H 0.01 0.30 -0.45 -0.55 8.25 7.56 2lfbA19 ILE 52 HA 0.00 0.05 0.12 -0.75 4.18 3.59 2lfbA19 ILE 52 HB 0.00 0.23 0.08 -0.04 1.89 2.16 2lfbA19 ILE 52 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.43 2lfbA19 ILE 52 HG13 0.01 0.16 0.06 -0.04 1.21 1.39 2lfbA19 ILE 52 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2lfbA19 ILE 52 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 2lfbA19 GLN 53 H 0.00 0.28 -0.56 -0.55 8.47 7.64 2lfbA19 GLN 53 HA -0.01 -0.03 0.47 -0.75 4.36 4.04 2lfbA19 GLN 53 HB2 -0.01 0.10 0.14 -0.04 2.15 2.33 2lfbA19 GLN 53 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.96 2lfbA19 GLN 53 HG2 -0.00 0.02 0.15 -0.04 2.40 2.52 2lfbA19 GLN 53 HG3 -0.00 0.01 0.20 -0.04 2.39 2.55 2lfbA19 GLN 53 HE21 -0.02 0.07 0.08 -0.04 6.97 7.06 2lfbA19 GLN 53 HE22 -0.02 -0.03 0.11 -0.04 7.69 7.72 2lfbA19 ARG 54 H -0.00 0.27 -0.16 -0.55 8.46 8.02 2lfbA19 ARG 54 HA -0.01 0.16 0.86 -0.75 4.34 4.60 2lfbA19 ARG 54 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 2lfbA19 ARG 54 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 2lfbA19 ARG 54 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2lfbA19 ARG 54 HG3 -0.01 -0.00 -0.32 -0.04 1.67 1.30 2lfbA19 ARG 54 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2lfbA19 ARG 54 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2lfbA19 GLY 55 H -0.00 0.45 0.11 -0.55 8.43 8.45 2lfbA19 GLY 55 HA2 0.00 0.01 0.21 -0.51 4.01 3.71 2lfbA19 GLY 55 HA3 -0.00 0.06 0.67 -0.51 4.01 4.23 2lfbA19 VAL 56 H -0.00 0.08 0.01 -0.55 8.24 7.78 2lfbA19 VAL 56 HA 0.00 -0.00 0.29 -0.75 4.13 3.66 2lfbA19 VAL 56 HB 0.00 0.06 -0.26 -0.04 2.12 1.88 2lfbA19 VAL 56 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 2lfbA19 VAL 56 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 2lfbA19 SER 57 H 0.00 0.12 0.09 -0.55 8.46 8.13 2lfbA19 SER 57 HA 0.00 0.22 0.78 -0.75 4.49 4.73 2lfbA19 SER 57 HB2 0.00 0.01 0.14 -0.04 3.95 4.05 2lfbA19 SER 57 HB3 0.00 -0.11 -0.09 -0.04 3.93 3.69 2lfbA19 PRO 58 HA 0.01 0.15 0.18 -0.51 4.44 4.27 2lfbA19 PRO 58 HB2 0.01 0.02 0.00 -0.04 2.28 2.26 2lfbA19 PRO 58 HB3 0.01 0.12 0.08 -0.04 2.02 2.18 2lfbA19 PRO 58 HG2 0.01 -0.07 0.09 -0.04 2.03 2.02 2lfbA19 PRO 58 HG3 0.00 0.09 0.07 -0.04 2.03 2.16 2lfbA19 PRO 58 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 2lfbA19 PRO 58 HD3 0.00 0.33 0.17 -0.04 3.65 4.12 2lfbA19 SER 59 H 0.01 0.16 -0.23 -0.55 8.46 7.85 2lfbA19 SER 59 HA 0.01 0.11 0.45 -0.75 4.49 4.30 2lfbA19 SER 59 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 2lfbA19 SER 59 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2lfbA19 GLN 60 H 0.01 0.56 -0.89 -0.55 8.47 7.60 2lfbA19 GLN 60 HA 0.01 0.10 0.63 -0.75 4.36 4.34 2lfbA19 GLN 60 HB2 0.00 0.04 -0.19 -0.04 2.15 1.96 2lfbA19 GLN 60 HB3 0.00 -0.01 0.14 -0.04 2.02 2.12 2lfbA19 GLN 60 HG2 0.00 -0.15 0.08 -0.04 2.40 2.30 2lfbA19 GLN 60 HG3 0.00 0.07 0.06 -0.04 2.39 2.49 2lfbA19 GLN 60 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2lfbA19 GLN 60 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2lfbA19 ALA 61 H 0.01 0.25 -0.03 -0.55 8.40 8.08 2lfbA19 ALA 61 HA 0.01 0.13 0.38 -0.75 4.34 4.11 2lfbA19 ALA 61 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 2lfbA19 GLN 62 H 0.01 0.07 -0.40 -0.55 8.47 7.60 2lfbA19 GLN 62 HA 0.01 0.06 0.31 -0.75 4.36 3.98 2lfbA19 GLN 62 HB2 0.01 -0.03 0.00 -0.04 2.15 2.09 2lfbA19 GLN 62 HB3 0.00 0.05 -0.09 -0.04 2.02 1.95 2lfbA19 GLN 62 HG2 0.01 -0.03 0.02 -0.04 2.40 2.35 2lfbA19 GLN 62 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 2lfbA19 GLN 62 HE21 0.00 -0.02 0.16 -0.04 6.97 7.07 2lfbA19 GLN 62 HE22 0.00 0.04 0.04 -0.04 7.69 7.73 2lfbA19 GLY 63 H 0.00 0.60 -0.38 -0.55 8.43 8.12 2lfbA19 GLY 63 HA2 0.00 0.02 0.42 -0.51 4.01 3.94 2lfbA19 GLY 63 HA3 0.00 0.02 0.35 -0.51 4.01 3.88 2lfbA19 LEU 64 H 0.00 0.59 -0.21 -0.55 8.37 8.21 2lfbA19 LEU 64 HA -0.01 0.09 0.54 -0.75 4.35 4.23 2lfbA19 LEU 64 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.71 2lfbA19 LEU 64 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2lfbA19 LEU 64 HG 0.01 0.19 0.02 -0.04 1.64 1.82 2lfbA19 LEU 64 HD13 0.01 -0.07 -0.05 -0.04 0.93 0.78 2lfbA19 LEU 64 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2lfbA19 GLY 65 H 0.00 0.44 -0.70 -0.55 8.43 7.62 2lfbA19 GLY 65 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2lfbA19 GLY 65 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 2lfbA19 SER 66 H -0.01 0.07 -0.30 -0.55 8.46 7.66 2lfbA19 SER 66 HA -0.02 0.09 0.58 -0.75 4.49 4.39 2lfbA19 SER 66 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.94 2lfbA19 SER 66 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.85 2lfbA19 ASN 67 H -0.04 0.29 0.11 -0.55 8.53 8.34 2lfbA19 ASN 67 HA -0.18 0.15 0.67 -0.75 4.76 4.65 2lfbA19 ASN 67 HB2 -0.03 0.03 0.21 -0.04 2.88 3.05 2lfbA19 ASN 67 HB3 -0.05 -0.07 0.04 -0.04 2.79 2.67 2lfbA19 ASN 67 HD21 -0.04 -0.07 0.09 -0.04 7.03 6.96 2lfbA19 ASN 67 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.68 2lfbA19 LEU 68 H -0.01 0.45 -0.18 -0.55 8.37 8.09 2lfbA19 LEU 68 HA 0.03 -0.17 0.08 -0.75 4.35 3.53 2lfbA19 LEU 68 HB2 0.01 -0.08 -0.36 -0.04 1.64 1.18 2lfbA19 LEU 68 HB3 0.03 0.17 0.01 -0.04 1.64 1.80 2lfbA19 LEU 68 HG 0.02 0.06 -0.09 -0.04 1.64 1.59 2lfbA19 LEU 68 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2lfbA19 LEU 68 HD23 0.01 -0.04 -0.10 -0.04 0.89 0.72 2lfbA19 VAL 69 H 0.05 -0.01 0.01 -0.55 8.24 7.75 2lfbA19 VAL 69 HA -0.10 0.15 0.60 -0.75 4.13 4.01 2lfbA19 VAL 69 HB 0.05 -0.03 0.01 -0.04 2.12 2.10 2lfbA19 VAL 69 HG13 -0.27 0.00 -0.01 -0.04 0.97 0.65 2lfbA19 VAL 69 HG23 0.17 0.02 -0.05 -0.04 0.95 1.05 2lfbA19 THR 70 H -0.25 0.26 0.26 -0.55 8.28 7.99 2lfbA19 THR 70 HA -0.02 0.15 0.35 -0.75 4.39 4.11 2lfbA19 THR 70 HB -0.05 -0.09 0.15 -0.04 4.32 4.30 2lfbA19 THR 70 HG23 -0.04 0.07 -0.11 -0.04 1.22 1.09 2lfbA19 GLU 71 H 0.01 0.27 0.13 -0.55 8.60 8.46 2lfbA19 GLU 71 HA 0.11 0.09 0.19 -0.75 4.29 3.92 2lfbA19 GLU 71 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 2lfbA19 GLU 71 HB3 0.10 0.06 0.01 -0.04 1.99 2.11 2lfbA19 GLU 71 HG2 0.07 0.04 -0.02 -0.04 2.34 2.39 2lfbA19 GLU 71 HG3 0.07 -0.01 0.01 -0.04 2.34 2.37 2lfbA19 VAL 72 H -0.01 0.13 -0.19 -0.55 8.24 7.62 2lfbA19 VAL 72 HA 0.12 0.07 0.41 -0.75 4.13 3.98 2lfbA19 VAL 72 HB -0.03 0.02 0.09 -0.04 2.12 2.16 2lfbA19 VAL 72 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.76 2lfbA19 VAL 72 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 2lfbA19 ARG 73 H -0.14 0.40 -0.34 -0.55 8.46 7.84 2lfbA19 ARG 73 HA -0.23 0.08 0.55 -0.75 4.34 3.98 2lfbA19 ARG 73 HB2 -0.47 0.06 0.18 -0.04 1.90 1.63 2lfbA19 ARG 73 HB3 -1.21 0.02 -0.01 -0.04 1.80 0.55 2lfbA19 ARG 73 HG2 -0.62 -0.07 0.13 -0.04 1.67 1.06 2lfbA19 ARG 73 HG3 -1.33 0.08 0.11 -0.04 1.67 0.49 2lfbA19 ARG 73 HD2 -0.73 -0.07 -0.06 -0.04 3.22 2.33 2lfbA19 ARG 73 HD3 -2.07 0.12 -0.02 -0.04 3.22 1.20 2lfbA19 VAL 74 H 0.17 0.22 -0.09 -0.55 8.24 7.99 2lfbA19 VAL 74 HA 0.64 0.03 0.37 -0.75 4.13 4.42 2lfbA19 VAL 74 HB 0.31 0.10 0.20 -0.04 2.12 2.69 2lfbA19 VAL 74 HG13 0.54 0.01 -0.05 -0.04 0.97 1.43 2lfbA19 VAL 74 HG23 0.32 0.01 -0.02 -0.04 0.95 1.22 2lfbA19 TYR 75 H 0.33 0.59 -0.07 -0.55 8.29 8.59 2lfbA19 TYR 75 HA 0.22 0.03 0.38 -0.75 4.56 4.43 2lfbA19 TYR 75 HB2 0.09 -0.04 0.07 -0.04 3.06 3.14 2lfbA19 TYR 75 HB3 0.07 0.13 0.15 -0.04 2.98 3.29 2lfbA19 TYR 75 HD2 0.06 0.01 -0.07 -0.04 7.15 7.11 2lfbA19 TYR 75 HE2 0.03 0.02 -0.03 -0.04 6.85 6.82 2lfbA19 ASN 76 H 0.23 0.59 -0.17 -0.55 8.53 8.63 2lfbA19 ASN 76 HA 0.07 -0.01 0.29 -0.75 4.76 4.36 2lfbA19 ASN 76 HB2 0.09 0.08 0.24 -0.04 2.88 3.26 2lfbA19 ASN 76 HB3 0.11 -0.03 -0.03 -0.04 2.79 2.80 2lfbA19 ASN 76 HD21 0.18 0.39 0.17 -0.04 7.03 7.72 2lfbA19 ASN 76 HD22 0.11 -0.07 0.01 -0.04 7.74 7.74 2lfbA19 TRP 77 H 0.41 0.67 -0.08 -0.55 7.97 8.42 2lfbA19 TRP 77 HA 0.05 0.01 0.44 -0.75 4.62 4.37 2lfbA19 TRP 77 HB2 0.04 -0.05 0.08 -0.04 3.23 3.26 2lfbA19 TRP 77 HB3 0.35 0.12 0.12 -0.04 3.23 3.79 2lfbA19 TRP 77 HD1 -0.41 0.08 0.19 -0.04 7.22 7.04 2lfbA19 TRP 77 HE1 -2.99 0.01 0.01 -0.04 10.20 7.19 2lfbA19 TRP 77 HE3 -0.39 -0.02 -0.02 -0.04 7.59 7.12 2lfbA19 TRP 77 HZ2 -0.18 0.13 0.02 -0.04 7.44 7.37 2lfbA19 TRP 77 HZ3 -0.61 -0.00 -0.04 -0.04 7.13 6.43 2lfbA19 TRP 77 HH2 -0.55 0.03 -0.15 -0.04 7.19 6.47 2lfbA19 PHE 78 H -0.28 0.58 -0.00 -0.55 8.34 8.08 2lfbA19 PHE 78 HA -1.02 0.03 0.36 -0.75 4.62 3.24 2lfbA19 PHE 78 HB2 -0.22 0.03 0.18 -0.04 3.15 3.10 2lfbA19 PHE 78 HB3 -0.24 0.13 0.07 -0.04 3.06 2.97 2lfbA19 PHE 78 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 2lfbA19 PHE 78 HE2 0.37 -0.03 -0.07 -0.04 7.38 7.61 2lfbA19 PHE 78 HZ 0.32 -0.06 -0.15 -0.04 7.32 7.40 2lfbA19 ALA 79 H -0.22 0.68 -0.10 -0.55 8.40 8.21 2lfbA19 ALA 79 HA -0.17 -0.02 0.33 -0.75 4.34 3.72 2lfbA19 ALA 79 HB3 -0.36 -0.01 0.07 -0.04 1.41 1.07 2lfbA19 ASN 80 H -0.14 0.45 -0.45 -0.55 8.53 7.85 2lfbA19 ASN 80 HA -0.05 -0.01 0.75 -0.75 4.76 4.70 2lfbA19 ASN 80 HB2 0.00 0.11 0.19 -0.04 2.88 3.14 2lfbA19 ASN 80 HB3 -0.07 0.09 0.24 -0.04 2.79 3.01 2lfbA19 ASN 80 HD21 -0.05 0.01 -0.25 -0.04 7.03 6.70 2lfbA19 ASN 80 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.65 2lfbA19 ARG 81 H -0.32 0.71 0.07 -0.55 8.46 8.37 2lfbA19 ARG 81 HA -0.12 -0.06 0.42 -0.75 4.34 3.83 2lfbA19 ARG 81 HB2 -0.51 0.11 0.21 -0.04 1.90 1.66 2lfbA19 ARG 81 HB3 -0.32 -0.05 0.22 -0.04 1.80 1.61 2lfbA19 ARG 81 HG2 -0.35 -0.09 0.02 -0.04 1.67 1.21 2lfbA19 ARG 81 HG3 -1.33 0.02 0.01 -0.04 1.67 0.33 2lfbA19 ARG 81 HD2 -0.26 -0.04 -0.01 -0.04 3.22 2.87 2lfbA19 ARG 81 HD3 -1.03 0.01 0.02 -0.04 3.22 2.17 2lfbA19 ARG 82 H -0.06 0.25 -1.24 -0.55 8.46 6.86 2lfbA19 ARG 82 HA 0.01 0.11 0.60 -0.75 4.34 4.30 2lfbA19 ARG 82 HB2 -0.04 0.15 0.23 -0.04 1.90 2.21 2lfbA19 ARG 82 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 2lfbA19 ARG 82 HG2 -0.07 0.27 -0.26 -0.04 1.67 1.57 2lfbA19 ARG 82 HG3 -0.08 -0.07 -0.03 -0.04 1.67 1.45 2lfbA19 ARG 82 HD2 -0.08 -0.05 -0.08 -0.04 3.22 2.97 2lfbA19 ARG 82 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.09 2lfbA19 LYS 83 H -0.00 0.53 0.24 -0.55 8.42 8.63 2lfbA19 LYS 83 HA 0.09 0.02 0.20 -0.75 4.32 3.88 2lfbA19 LYS 83 HB2 0.04 0.08 0.21 -0.04 1.87 2.16 2lfbA19 LYS 83 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 2lfbA19 LYS 83 HG2 0.11 0.01 0.05 -0.04 1.46 1.59 2lfbA19 LYS 83 HG3 0.25 -0.02 0.09 -0.04 1.46 1.74 2lfbA19 LYS 83 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 2lfbA19 LYS 83 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 2lfbA19 LYS 83 HE2 0.08 0.00 0.00 -0.04 2.99 3.04 2lfbA19 LYS 83 HE3 0.10 0.01 -0.02 -0.04 2.99 3.04 2lfbA19 GLU 84 H 0.01 0.62 -0.00 -0.55 8.60 8.68 2lfbA19 GLU 84 HA 0.01 0.05 0.57 -0.75 4.29 4.17 2lfbA19 GLU 84 HB2 -0.03 0.02 0.06 -0.04 2.09 2.11 2lfbA19 GLU 84 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 2lfbA19 GLU 84 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 2lfbA19 GLU 84 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 2lfbA19 GLU 85 H 0.06 0.31 -0.31 -0.55 8.60 8.11 2lfbA19 GLU 85 HA 0.09 0.05 0.34 -0.75 4.29 4.01 2lfbA19 GLU 85 HB2 0.08 -0.00 0.02 -0.04 2.09 2.15 2lfbA19 GLU 85 HB3 0.07 0.12 0.07 -0.04 1.99 2.22 2lfbA19 GLU 85 HG2 0.10 0.00 -0.26 -0.04 2.34 2.13 2lfbA19 GLU 85 HG3 0.07 -0.03 -0.03 -0.04 2.34 2.32 2lfbA19 ALA 86 H 0.09 0.67 0.01 -0.55 8.40 8.62 2lfbA19 ALA 86 HA 0.07 0.02 0.31 -0.75 4.34 4.00 2lfbA19 ALA 86 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 2lfbA19 PHE 87 H 0.26 0.40 -0.47 -0.55 8.34 7.98 2lfbA19 PHE 87 HA 0.01 -0.00 0.60 -0.75 4.62 4.48 2lfbA19 PHE 87 HB2 0.01 0.19 0.28 -0.04 3.15 3.60 2lfbA19 PHE 87 HB3 0.02 -0.01 0.06 -0.04 3.06 3.09 2lfbA19 PHE 87 HD2 0.01 0.11 0.05 -0.04 7.28 7.40 2lfbA19 PHE 87 HE2 0.00 -0.04 0.02 -0.04 7.38 7.32 2lfbA19 PHE 87 HZ 0.00 -0.04 0.01 -0.04 7.32 7.25 2lfbA19 ARG 88 H 0.20 0.61 0.04 -0.55 8.46 8.77 2lfbA19 ARG 88 HA 0.12 -0.10 0.09 -0.75 4.34 3.70 2lfbA19 ARG 88 HB2 0.10 -0.03 0.11 -0.04 1.90 2.05 2lfbA19 ARG 88 HB3 0.10 0.04 0.16 -0.04 1.80 2.05 2lfbA19 ARG 88 HG2 0.05 0.03 -0.18 -0.04 1.67 1.53 2lfbA19 ARG 88 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.67 2lfbA19 ARG 88 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 2lfbA19 ARG 88 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2lfbA19 HIS 89 H 0.16 0.60 -0.41 -0.55 8.41 8.22 2lfbA19 HIS 89 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2lfbA19 HIS 89 HB2 0.01 -0.04 0.00 -0.04 3.26 3.20 2lfbA19 HIS 89 HB3 -0.00 0.07 0.04 -0.04 3.20 3.26 2lfbA19 HIS 89 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.83 2lfbA19 HIS 89 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2lfbA19 LYS 90 H 0.00 0.55 -0.06 -0.55 8.42 8.35 2lfbA19 LYS 90 HA -0.10 -0.02 0.44 -0.75 4.32 3.89 2lfbA19 LYS 90 HB2 -0.17 -0.02 0.15 -0.04 1.87 1.80 2lfbA19 LYS 90 HB3 -0.20 0.08 0.13 -0.04 1.79 1.76 2lfbA19 LYS 90 HG2 -0.12 -0.02 0.14 -0.04 1.46 1.41 2lfbA19 LYS 90 HG3 -0.16 -0.07 0.04 -0.04 1.46 1.23 2lfbA19 LYS 90 HD2 -0.19 -0.06 -0.03 -0.04 1.69 1.37 2lfbA19 LYS 90 HD3 -0.16 0.06 -0.30 -0.04 1.68 1.24 2lfbA19 LYS 90 HE2 -0.08 0.01 0.08 -0.04 2.99 2.96 2lfbA19 LYS 90 HE3 -0.09 -0.06 0.01 -0.04 2.99 2.81 2lfbA19 LEU 91 H 0.03 0.36 -0.68 -0.55 8.37 7.54 2lfbA19 LEU 91 HA -0.01 0.11 0.64 -0.75 4.35 4.34 2lfbA19 LEU 91 HB2 -0.01 -0.10 0.06 -0.04 1.64 1.56 2lfbA19 LEU 91 HB3 -0.06 0.06 -0.23 -0.04 1.64 1.36 2lfbA19 LEU 91 HG -0.12 0.11 -0.19 -0.04 1.64 1.39 2lfbA19 LEU 91 HD13 0.13 -0.06 -0.59 -0.04 0.93 0.36 2lfbA19 LEU 91 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 2lfbA19 ALA 92 H 0.02 0.24 -0.01 -0.55 8.40 8.10 2lfbA19 ALA 92 HA 0.05 -0.36 0.16 -0.75 4.34 3.43 2lfbA19 ALA 92 HB3 0.06 0.11 -0.08 -0.04 1.41 1.46 2lfbA19 MET 93 H 0.01 -0.05 -0.25 -0.55 8.47 7.64 2lfbA19 MET 93 HA 0.03 0.07 0.29 -0.75 4.52 4.16 2lfbA19 MET 93 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 2lfbA19 MET 93 HB3 0.03 0.21 -0.07 -0.04 2.03 2.15 2lfbA19 MET 93 HG2 0.02 0.07 -0.53 -0.04 2.63 2.16 2lfbA19 MET 93 HG3 0.01 -0.06 -0.16 -0.04 2.56 2.31 2lfbA19 MET 93 HE3 0.02 -0.03 -0.00 -0.04 2.10 2.04 2lfbA19 ASP 94 H 0.01 -0.07 -0.09 -0.55 8.40 7.70 2lfbA19 ASP 94 HA -0.01 0.18 0.74 -0.75 4.63 4.79 2lfbA19 ASP 94 HB2 -0.02 0.16 -0.18 -0.04 2.71 2.63 2lfbA19 ASP 94 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 2lfbA19 THR 95 H -0.06 -0.05 0.09 -0.55 8.28 7.70 2lfbA19 THR 95 HA -0.21 0.29 0.85 -0.75 4.39 4.56 2lfbA19 THR 95 HB -0.25 -0.24 0.27 -0.04 4.32 4.06 2lfbA19 THR 95 HG23 -1.01 0.03 0.09 -0.04 1.22 0.29 2lfbA19 TYR 96 H -0.29 0.29 0.30 -0.55 8.29 8.03 2lfbA19 TYR 96 HA 0.02 0.17 0.51 -0.75 4.56 4.50 2lfbA19 TYR 96 HB2 0.02 0.01 0.05 -0.04 3.06 3.10 2lfbA19 TYR 96 HB3 0.02 0.23 -0.06 -0.04 2.98 3.12 2lfbA19 TYR 96 HD2 0.02 0.08 -0.28 -0.04 7.15 6.93 2lfbA19 TYR 96 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 2lfbA19 LYS 97 H 0.18 0.26 0.09 -0.55 8.42 8.40 2lfbA19 LYS 97 HA 0.10 0.10 0.40 -0.75 4.32 4.17 2lfbA19 LYS 97 HB2 0.25 -0.02 -0.17 -0.04 1.87 1.89 2lfbA19 LYS 97 HB3 0.16 0.08 0.21 -0.04 1.79 2.20 2lfbA19 LYS 97 HG2 0.07 0.04 -0.07 -0.04 1.46 1.45 2lfbA19 LYS 97 HG3 0.07 0.01 0.02 -0.04 1.46 1.52 2lfbA19 LYS 97 HD2 0.07 0.01 -0.05 -0.04 1.69 1.68 2lfbA19 LYS 97 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 2lfbA19 LYS 97 HE2 0.20 -0.04 -0.05 -0.04 2.99 3.05 2lfbA19 LYS 97 HE3 0.09 0.01 -0.03 -0.04 2.99 3.03 2lfbA19 LEU 98 H 0.09 0.46 0.03 -0.55 8.37 8.41 2lfbA19 LEU 98 HA 0.09 0.10 0.22 -0.75 4.35 4.01 2lfbA19 LEU 98 HB2 0.05 0.05 -0.30 -0.04 1.64 1.40 2lfbA19 LEU 98 HB3 0.07 -0.01 0.09 -0.04 1.64 1.74 2lfbA19 LEU 98 HG 0.03 -0.02 0.07 -0.04 1.64 1.67 2lfbA19 LEU 98 HD13 0.19 0.01 0.02 -0.04 0.93 1.11 2lfbA19 LEU 98 HD23 0.06 0.01 0.11 -0.04 0.89 1.03 2lfbA19 ASN 99 H 0.05 0.01 -0.08 -0.55 8.53 7.96 2lfbA19 ASN 99 HA 0.06 0.24 0.38 -0.75 4.76 4.68 2lfbA19 ASN 99 HB2 0.04 0.05 -0.25 -0.04 2.88 2.67 2lfbA19 ASN 99 HB3 -0.05 -0.04 0.11 -0.04 2.79 2.77 2lfbA19 ASN 99 HD21 -0.02 -0.09 0.07 -0.04 7.03 6.95 2lfbA19 ASN 99 HD22 0.01 0.06 0.04 -0.04 7.74 7.81