============================================================================= 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 3 1.000 15.688 -57.511 -20.183 -99.200 -91.000 TYR 9 0.840 27.021 -34.217 -18.774 -99.200 -91.000 HIS 12 0.900 29.707 -30.750 -27.896 -99.200 -91.000 TYR 29 0.840 19.280 -19.759 -30.638 -99.200 -91.000 HIS 41 0.900 28.814 -36.010 -29.743 -99.200 -91.000 PHE 48 1.000 30.268 -47.278 -28.236 -99.200 -91.000 HIS 59 0.900 33.858 -48.552 -28.747 -99.200 -91.000 PHE 60 1.000 32.483 -44.538 -32.754 -99.200 -91.000 PHE 67 1.000 35.494 -43.595 -36.818 -99.200 -91.000 PHE 86 1.000 25.404 -56.708 -24.230 -99.200 -91.000 HIS 105 0.900 12.878 -27.749 -34.640 -99.200 -91.000 TYR 136 0.840 26.945 -25.003 -17.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ikfB1 MET 1 HA -0.03 -0.02 0.17 -0.75 4.52 3.88 3ikfB1 ASP 2 H -0.18 0.10 0.05 -0.55 8.40 7.82 3ikfB1 ASP 2 HA 0.04 0.20 0.63 -0.75 4.63 4.75 3ikfB1 ASP 2 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 3ikfB1 ASP 2 HB3 -0.06 -0.21 0.28 -0.04 2.70 2.66 3ikfB1 PHE 3 H 0.24 0.31 0.11 -0.55 8.34 8.44 3ikfB1 PHE 3 HA 0.07 0.23 0.84 -0.75 4.62 5.01 3ikfB1 PHE 3 HB2 0.03 -0.02 0.11 -0.04 3.15 3.23 3ikfB1 PHE 3 HB3 0.03 0.00 0.02 -0.04 3.06 3.07 3ikfB1 PHE 3 HD2 0.03 0.13 -0.07 -0.04 7.28 7.33 3ikfB1 PHE 3 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 3ikfB1 PHE 3 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.22 3ikfB1 ARG 4 H 0.17 0.63 0.37 -0.55 8.46 9.08 3ikfB1 ARG 4 HA 0.07 0.09 0.82 -0.75 4.34 4.57 3ikfB1 ARG 4 HB2 -0.13 -0.07 -0.04 -0.04 1.90 1.61 3ikfB1 ARG 4 HB3 -0.05 0.10 0.13 -0.04 1.80 1.93 3ikfB1 ARG 4 HG2 0.17 -0.09 -0.43 -0.04 1.67 1.28 3ikfB1 ARG 4 HG3 -0.04 0.09 -0.12 -0.04 1.67 1.56 3ikfB1 ARG 4 HD2 0.05 0.01 -0.00 -0.04 3.22 3.25 3ikfB1 ARG 4 HD3 0.09 0.13 -0.05 -0.04 3.22 3.35 3ikfB1 ILE 5 H 0.02 0.16 0.22 -0.55 8.25 8.10 3ikfB1 ILE 5 HA 0.01 0.36 1.31 -0.75 4.18 5.10 3ikfB1 ILE 5 HB 0.00 0.02 0.12 -0.04 1.89 1.99 3ikfB1 ILE 5 HG12 0.01 -0.02 0.11 -0.04 1.49 1.55 3ikfB1 ILE 5 HG13 0.00 0.01 -0.10 -0.04 1.21 1.08 3ikfB1 ILE 5 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 3ikfB1 ILE 5 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 3ikfB1 GLY 6 H -0.01 0.60 0.44 -0.55 8.43 8.92 3ikfB1 GLY 6 HA2 -0.01 0.14 0.58 -0.51 4.01 4.21 3ikfB1 GLY 6 HA3 -0.02 0.17 0.46 -0.51 4.01 4.11 3ikfB1 GLN 7 H 0.02 0.30 0.26 -0.55 8.47 8.51 3ikfB1 GLN 7 HA 0.02 0.31 1.04 -0.75 4.36 4.97 3ikfB1 GLN 7 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 3ikfB1 GLN 7 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 3ikfB1 GLN 7 HG2 0.01 0.00 -0.04 -0.04 2.40 2.34 3ikfB1 GLN 7 HG3 0.02 -0.02 0.06 -0.04 2.39 2.40 3ikfB1 GLN 7 HE21 0.05 -0.06 -0.19 -0.04 6.97 6.73 3ikfB1 GLN 7 HE22 0.04 0.03 -0.09 -0.04 7.69 7.63 3ikfB1 GLY 8 H 0.05 0.60 0.42 -0.55 8.43 8.96 3ikfB1 GLY 8 HA2 0.09 0.14 0.88 -0.51 4.01 4.60 3ikfB1 GLY 8 HA3 0.06 0.20 0.33 -0.51 4.01 4.09 3ikfB1 TYR 9 H 0.16 0.30 0.27 -0.55 8.29 8.46 3ikfB1 TYR 9 HA 0.03 0.30 0.98 -0.75 4.56 5.12 3ikfB1 TYR 9 HB2 0.02 0.05 -0.04 -0.04 3.06 3.06 3ikfB1 TYR 9 HB3 0.02 -0.02 0.05 -0.04 2.98 2.99 3ikfB1 TYR 9 HD2 0.02 0.01 -0.06 -0.04 7.15 7.07 3ikfB1 TYR 9 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 3ikfB1 ASP 10 H -0.63 0.55 0.40 -0.55 8.40 8.17 3ikfB1 ASP 10 HA -0.29 0.11 0.62 -0.75 4.63 4.32 3ikfB1 ASP 10 HB2 0.01 0.00 -0.28 -0.04 2.71 2.41 3ikfB1 ASP 10 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 3ikfB1 VAL 11 H -0.26 0.31 0.25 -0.55 8.24 7.99 3ikfB1 VAL 11 HA -0.09 0.29 0.90 -0.75 4.13 4.48 3ikfB1 VAL 11 HB -0.13 -0.02 -0.08 -0.04 2.12 1.84 3ikfB1 VAL 11 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3ikfB1 VAL 11 HG23 0.15 0.00 -0.12 -0.04 0.95 0.94 3ikfB1 HIS 12 H 0.08 0.50 0.37 -0.55 8.41 8.82 3ikfB1 HIS 12 HA 0.01 0.15 0.70 -0.75 4.63 4.73 3ikfB1 HIS 12 HB2 -0.00 -0.05 0.11 -0.04 3.26 3.28 3ikfB1 HIS 12 HB3 0.01 0.05 0.16 -0.04 3.20 3.38 3ikfB1 HIS 12 HD2 -0.02 -0.18 -0.28 -0.04 6.97 6.45 3ikfB1 HIS 12 HE1 0.11 -0.01 0.06 -0.04 7.75 7.86 3ikfB1 GLN 13 H 0.09 0.15 0.22 -0.55 8.47 8.38 3ikfB1 GLN 13 HA 0.06 0.16 0.79 -0.75 4.36 4.62 3ikfB1 GLN 13 HB2 0.04 -0.06 0.18 -0.04 2.15 2.28 3ikfB1 GLN 13 HB3 0.03 0.11 0.06 -0.04 2.02 2.18 3ikfB1 GLN 13 HG2 -0.02 0.03 0.07 -0.04 2.40 2.44 3ikfB1 GLN 13 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 3ikfB1 GLN 13 HE21 -0.02 0.00 0.02 -0.04 6.97 6.92 3ikfB1 GLN 13 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.59 3ikfB1 LEU 14 H 0.07 0.74 0.04 -0.55 8.37 8.68 3ikfB1 LEU 14 HA 0.07 0.31 0.83 -0.75 4.35 4.80 3ikfB1 LEU 14 HB2 0.09 -0.14 -0.28 -0.04 1.64 1.26 3ikfB1 LEU 14 HB3 0.10 0.10 -0.20 -0.04 1.64 1.60 3ikfB1 LEU 14 HG 0.16 0.00 -0.23 -0.04 1.64 1.53 3ikfB1 LEU 14 HD13 0.13 0.00 -0.29 -0.04 0.93 0.73 3ikfB1 LEU 14 HD23 0.15 0.03 -0.10 -0.04 0.89 0.93 3ikfB1 VAL 15 H 0.04 0.62 0.25 -0.55 8.24 8.60 3ikfB1 VAL 15 HA 0.02 0.19 0.85 -0.75 4.13 4.44 3ikfB1 VAL 15 HB 0.01 0.06 0.09 -0.04 2.12 2.24 3ikfB1 VAL 15 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 3ikfB1 VAL 15 HG23 0.02 0.02 -0.15 -0.04 0.95 0.79 3ikfB1 PRO 16 HA -0.05 0.14 0.63 -0.51 4.44 4.65 3ikfB1 PRO 16 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 3ikfB1 PRO 16 HB3 -0.05 0.08 0.19 -0.04 2.02 2.21 3ikfB1 PRO 16 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.08 3ikfB1 PRO 16 HG3 -0.05 0.08 0.14 -0.04 2.03 2.15 3ikfB1 PRO 16 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 3ikfB1 PRO 16 HD3 -0.01 0.14 0.25 -0.04 3.65 3.99 3ikfB1 GLY 17 H -0.02 0.15 0.15 -0.55 8.43 8.16 3ikfB1 GLY 17 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 3ikfB1 GLY 17 HA3 -0.01 0.17 0.63 -0.51 4.01 4.29 3ikfB1 ARG 18 H -0.00 0.19 -0.01 -0.55 8.46 8.08 3ikfB1 ARG 18 HA -0.00 0.18 0.77 -0.75 4.34 4.53 3ikfB1 ARG 18 HB2 0.01 -0.07 -0.28 -0.04 1.90 1.52 3ikfB1 ARG 18 HB3 -0.00 0.15 -0.02 -0.04 1.80 1.88 3ikfB1 ARG 18 HG2 0.00 -0.01 -0.55 -0.04 1.67 1.07 3ikfB1 ARG 18 HG3 0.01 -0.05 -0.29 -0.04 1.67 1.30 3ikfB1 ARG 18 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 3ikfB1 ARG 18 HD3 -0.00 0.05 0.09 -0.04 3.22 3.31 3ikfB1 PRO 19 HA 0.00 0.15 0.68 -0.51 4.44 4.76 3ikfB1 PRO 19 HB2 -0.02 -0.01 -0.09 -0.04 2.28 2.12 3ikfB1 PRO 19 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 3ikfB1 PRO 19 HG2 -0.02 0.04 0.05 -0.04 2.03 2.05 3ikfB1 PRO 19 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 3ikfB1 PRO 19 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 3ikfB1 PRO 19 HD3 -0.01 0.13 0.11 -0.04 3.65 3.85 3ikfB1 LEU 20 H 0.01 0.23 0.21 -0.55 8.37 8.28 3ikfB1 LEU 20 HA -0.01 0.05 0.97 -0.75 4.35 4.60 3ikfB1 LEU 20 HB2 0.08 0.21 0.14 -0.04 1.64 2.04 3ikfB1 LEU 20 HB3 0.01 0.24 0.32 -0.04 1.64 2.17 3ikfB1 LEU 20 HG -0.06 -0.08 -0.19 -0.04 1.64 1.27 3ikfB1 LEU 20 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3ikfB1 LEU 20 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 3ikfB1 ILE 21 H -0.06 0.33 0.04 -0.55 8.25 8.01 3ikfB1 ILE 21 HA -0.07 0.39 0.83 -0.75 4.18 4.57 3ikfB1 ILE 21 HB -0.08 0.08 -0.03 -0.04 1.89 1.83 3ikfB1 ILE 21 HG12 -0.04 0.00 -0.26 -0.04 1.49 1.14 3ikfB1 ILE 21 HG13 -0.04 -0.03 -0.42 -0.04 1.21 0.68 3ikfB1 ILE 21 HG23 -0.06 -0.06 -0.41 -0.04 0.93 0.35 3ikfB1 ILE 21 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 3ikfB1 ILE 22 H -0.08 0.72 0.12 -0.55 8.25 8.46 3ikfB1 ILE 22 HA -0.08 -0.04 0.82 -0.75 4.18 4.12 3ikfB1 ILE 22 HB -0.06 0.11 0.01 -0.04 1.89 1.91 3ikfB1 ILE 22 HG12 -0.06 -0.03 -0.12 -0.04 1.49 1.23 3ikfB1 ILE 22 HG13 -0.07 -0.05 -0.68 -0.04 1.21 0.37 3ikfB1 ILE 22 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.68 3ikfB1 ILE 22 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.67 3ikfB1 GLY 23 H -0.07 -0.01 0.04 -0.55 8.43 7.84 3ikfB1 GLY 23 HA2 -0.04 0.02 0.22 -0.51 4.01 3.70 3ikfB1 GLY 23 HA3 -0.03 0.14 0.38 -0.51 4.01 3.99 3ikfB1 GLY 24 H -0.06 -0.02 -0.30 -0.55 8.43 7.50 3ikfB1 GLY 24 HA2 -0.04 -0.04 0.17 -0.51 4.01 3.59 3ikfB1 GLY 24 HA3 -0.03 0.15 0.40 -0.51 4.01 4.03 3ikfB1 VAL 25 H -0.05 0.18 -0.60 -0.55 8.24 7.22 3ikfB1 VAL 25 HA -0.04 0.17 0.69 -0.75 4.13 4.21 3ikfB1 VAL 25 HB -0.05 0.10 0.06 -0.04 2.12 2.18 3ikfB1 VAL 25 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.67 3ikfB1 VAL 25 HG23 -0.00 0.05 -0.22 -0.04 0.95 0.74 3ikfB1 THR 26 H -0.05 0.17 0.15 -0.55 8.28 8.00 3ikfB1 THR 26 HA -0.07 0.21 0.73 -0.75 4.39 4.51 3ikfB1 THR 26 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 3ikfB1 THR 26 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 3ikfB1 ILE 27 H -0.09 0.86 0.40 -0.55 8.25 8.87 3ikfB1 ILE 27 HA -0.23 0.18 0.91 -0.75 4.18 4.28 3ikfB1 ILE 27 HB -0.15 -0.02 0.08 -0.04 1.89 1.76 3ikfB1 ILE 27 HG12 -0.96 -0.00 -0.16 -0.04 1.49 0.32 3ikfB1 ILE 27 HG13 -0.28 0.03 -0.50 -0.04 1.21 0.42 3ikfB1 ILE 27 HG23 -0.19 0.01 -0.18 -0.04 0.93 0.53 3ikfB1 ILE 27 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.56 3ikfB1 PRO 28 HA 0.03 0.02 0.44 -0.51 4.44 4.42 3ikfB1 PRO 28 HB2 0.06 0.00 0.03 -0.04 2.28 2.32 3ikfB1 PRO 28 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3ikfB1 PRO 28 HG2 0.06 0.00 0.14 -0.04 2.03 2.19 3ikfB1 PRO 28 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 3ikfB1 PRO 28 HD2 -0.08 0.08 0.25 -0.04 3.68 3.89 3ikfB1 PRO 28 HD3 -0.03 0.18 0.17 -0.04 3.65 3.93 3ikfB1 TYR 29 H 0.09 0.28 0.34 -0.55 8.29 8.45 3ikfB1 TYR 29 HA -0.00 0.03 0.49 -0.75 4.56 4.32 3ikfB1 TYR 29 HB2 -0.02 0.14 -0.22 -0.04 3.06 2.92 3ikfB1 TYR 29 HB3 -0.02 0.19 0.06 -0.04 2.98 3.17 3ikfB1 TYR 29 HD2 0.00 0.07 -0.01 -0.04 7.15 7.18 3ikfB1 TYR 29 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 3ikfB1 GLU 30 H -0.71 0.14 0.13 -0.55 8.60 7.61 3ikfB1 GLU 30 HA -0.17 0.09 0.54 -0.75 4.29 3.99 3ikfB1 ARG 31 H -0.36 0.04 -0.55 -0.55 8.46 7.04 3ikfB1 ARG 31 HA -0.06 0.09 0.50 -0.75 4.34 4.11 3ikfB1 ARG 31 HB2 0.14 -0.04 -0.21 -0.04 1.90 1.75 3ikfB1 ARG 31 HB3 0.05 -0.02 -0.22 -0.04 1.80 1.58 3ikfB1 ARG 31 HG2 -0.07 0.02 -0.25 -0.04 1.67 1.32 3ikfB1 ARG 31 HG3 -0.29 -0.15 -0.58 -0.04 1.67 0.61 3ikfB1 ARG 31 HD2 0.16 -0.04 -0.14 -0.04 3.22 3.15 3ikfB1 ARG 31 HD3 0.06 0.22 -0.24 -0.04 3.22 3.22 3ikfB1 GLY 32 H 0.04 0.48 0.17 -0.55 8.43 8.57 3ikfB1 GLY 32 HA2 0.06 -0.01 0.29 -0.51 4.01 3.83 3ikfB1 GLY 32 HA3 0.02 0.15 -0.16 -0.51 4.01 3.52 3ikfB1 LEU 33 H -0.01 0.29 0.18 -0.55 8.37 8.29 3ikfB1 LEU 33 HA 0.04 0.46 0.92 -0.75 4.35 5.01 3ikfB1 LEU 33 HB2 -0.09 0.08 0.17 -0.04 1.64 1.75 3ikfB1 LEU 33 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.60 3ikfB1 LEU 33 HG 0.00 -0.09 -0.08 -0.04 1.64 1.44 3ikfB1 LEU 33 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 3ikfB1 LEU 33 HD23 0.07 0.01 -0.23 -0.04 0.89 0.71 3ikfB1 LEU 34 H 0.07 0.28 0.19 -0.55 8.37 8.37 3ikfB1 LEU 34 HA 0.02 0.22 0.38 -0.75 4.35 4.22 3ikfB1 LEU 34 HB2 0.08 -0.10 0.17 -0.04 1.64 1.75 3ikfB1 LEU 34 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 3ikfB1 LEU 34 HG 0.04 0.08 -0.08 -0.04 1.64 1.64 3ikfB1 LEU 34 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 3ikfB1 LEU 34 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 3ikfB1 ASP 38 HA -0.03 0.08 0.21 -0.75 4.63 4.13 3ikfB1 ASP 38 HB2 -0.06 0.00 -0.00 -0.04 2.71 2.61 3ikfB1 ASP 38 HB3 -0.02 0.06 0.08 -0.04 2.70 2.77 3ikfB1 ALA 39 H -0.04 0.23 0.50 -0.55 8.40 8.54 3ikfB1 ALA 39 HA -0.35 0.01 0.40 -0.75 4.34 3.64 3ikfB1 ALA 39 HB3 -0.35 0.06 -0.18 -0.04 1.41 0.90 3ikfB1 ASP 40 H -0.31 0.07 -0.16 -0.55 8.40 7.45 3ikfB1 ASP 40 HA -0.21 0.40 0.45 -0.75 4.63 4.51 3ikfB1 ASP 40 HB2 -0.15 0.11 -0.04 -0.04 2.71 2.59 3ikfB1 ASP 40 HB3 -0.27 -0.04 0.14 -0.04 2.70 2.49 3ikfB1 VAL 41 H -0.17 0.51 0.25 -0.55 8.24 8.27 3ikfB1 VAL 41 HA -0.01 0.07 0.18 -0.75 4.13 3.61 3ikfB1 VAL 41 HB -0.03 -0.02 -0.29 -0.04 2.12 1.74 3ikfB1 VAL 41 HG13 0.15 0.09 -0.16 -0.04 0.97 1.01 3ikfB1 VAL 41 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.84 3ikfB1 LEU 42 H -0.09 0.07 -0.22 -0.55 8.37 7.58 3ikfB1 LEU 42 HA -0.04 0.12 0.27 -0.75 4.35 3.94 3ikfB1 LEU 42 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.63 3ikfB1 LEU 42 HB3 -0.06 -0.22 0.04 -0.04 1.64 1.36 3ikfB1 LEU 42 HG -0.03 0.03 -0.34 -0.04 1.64 1.26 3ikfB1 LEU 42 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 3ikfB1 LEU 42 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 3ikfB1 LEU 43 H -0.11 -0.00 -0.20 -0.55 8.37 7.51 3ikfB1 LEU 43 HA -0.02 0.13 0.38 -0.75 4.35 4.09 3ikfB1 LEU 43 HB2 -0.08 0.02 0.01 -0.04 1.64 1.55 3ikfB1 LEU 43 HB3 -0.01 0.14 -0.08 -0.04 1.64 1.65 3ikfB1 LEU 43 HG -0.07 -0.26 -0.01 -0.04 1.64 1.26 3ikfB1 LEU 43 HD13 -0.04 0.03 -0.24 -0.04 0.93 0.63 3ikfB1 LEU 43 HD23 -0.03 0.05 -0.17 -0.04 0.89 0.70 3ikfB1 HIS 44 H -0.13 0.45 -0.23 -0.55 8.41 7.96 3ikfB1 HIS 44 HA 0.04 0.05 0.41 -0.75 4.63 4.38 3ikfB1 HIS 44 HB2 0.05 0.08 0.04 -0.04 3.26 3.39 3ikfB1 HIS 44 HB3 0.07 -0.01 -0.03 -0.04 3.20 3.19 3ikfB1 HIS 44 HD2 0.02 -0.04 -0.13 -0.04 6.97 6.78 3ikfB1 HIS 44 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 3ikfB1 ALA 45 H 0.07 0.53 -0.21 -0.55 8.40 8.24 3ikfB1 ALA 45 HA 0.06 -0.02 0.21 -0.75 4.34 3.84 3ikfB1 ALA 45 HB3 0.01 0.04 -0.25 -0.04 1.41 1.16 3ikfB1 ILE 46 H 0.02 0.51 -0.25 -0.55 8.25 7.97 3ikfB1 ILE 46 HA -0.00 0.01 0.29 -0.75 4.18 3.72 3ikfB1 ILE 46 HB -0.01 0.03 0.05 -0.04 1.89 1.92 3ikfB1 ILE 46 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 3ikfB1 ILE 46 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.10 3ikfB1 ILE 46 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 3ikfB1 ILE 46 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 3ikfB1 THR 47 H 0.03 0.49 -0.31 -0.55 8.28 7.95 3ikfB1 THR 47 HA -0.14 0.07 0.35 -0.75 4.39 3.91 3ikfB1 THR 47 HB 0.11 0.04 0.17 -0.04 4.32 4.59 3ikfB1 THR 47 HG23 0.09 -0.02 -0.13 -0.04 1.22 1.12 3ikfB1 ASP 48 H 0.08 0.75 -0.02 -0.55 8.40 8.66 3ikfB1 ASP 48 HA 0.18 -0.09 0.48 -0.75 4.63 4.44 3ikfB1 ASP 48 HB2 0.10 0.18 0.23 -0.04 2.71 3.17 3ikfB1 ASP 48 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 3ikfB1 ALA 49 H 0.02 0.60 -0.25 -0.55 8.40 8.23 3ikfB1 ALA 49 HA 0.02 0.04 0.07 -0.75 4.34 3.71 3ikfB1 ALA 49 HB3 0.00 0.02 -0.28 -0.04 1.41 1.11 3ikfB1 LEU 50 H -0.08 0.54 -0.30 -0.55 8.37 7.98 3ikfB1 LEU 50 HA -0.09 0.03 0.39 -0.75 4.35 3.92 3ikfB1 LEU 50 HB2 -0.29 0.11 0.11 -0.04 1.64 1.52 3ikfB1 LEU 50 HB3 -0.23 -0.00 -0.12 -0.04 1.64 1.25 3ikfB1 LEU 50 HG -0.08 0.00 -0.05 -0.04 1.64 1.47 3ikfB1 LEU 50 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.62 3ikfB1 LEU 50 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 3ikfB1 PHE 51 H -0.14 0.56 -0.07 -0.55 8.34 8.14 3ikfB1 PHE 51 HA -0.11 0.06 0.36 -0.75 4.62 4.18 3ikfB1 PHE 51 HB2 -0.06 0.02 0.01 -0.04 3.15 3.07 3ikfB1 PHE 51 HB3 -0.06 -0.01 -0.45 -0.04 3.06 2.50 3ikfB1 PHE 51 HD2 -0.18 -0.08 -0.20 -0.04 7.28 6.78 3ikfB1 PHE 51 HE2 -0.36 -0.01 -0.08 -0.04 7.38 6.89 3ikfB1 PHE 51 HZ -0.46 0.00 -0.07 -0.04 7.32 6.75 3ikfB1 GLY 52 H 0.08 0.56 -0.25 -0.55 8.43 8.27 3ikfB1 GLY 52 HA2 0.03 0.01 0.51 -0.51 4.01 4.06 3ikfB1 GLY 52 HA3 0.02 0.01 0.39 -0.51 4.01 3.92 3ikfB1 ALA 53 H -0.05 0.51 -0.12 -0.55 8.40 8.19 3ikfB1 ALA 53 HA -0.09 0.20 0.07 -0.75 4.34 3.77 3ikfB1 ALA 53 HB3 -0.11 0.00 -0.15 -0.04 1.41 1.11 3ikfB1 ALA 54 H -0.16 0.38 -0.36 -0.55 8.40 7.72 3ikfB1 ALA 54 HA -1.04 0.08 0.39 -0.75 4.34 3.01 3ikfB1 ALA 54 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.31 3ikfB1 ALA 55 H -0.06 0.24 -0.60 -0.55 8.40 7.44 3ikfB1 ALA 55 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 3ikfB1 ALA 55 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 3ikfB1 LEU 56 H 0.07 0.64 -0.03 -0.55 8.37 8.51 3ikfB1 LEU 56 HA 0.06 0.20 0.65 -0.75 4.35 4.50 3ikfB1 LEU 56 HB2 0.20 -0.00 -0.03 -0.04 1.64 1.76 3ikfB1 LEU 56 HB3 0.19 -0.08 0.07 -0.04 1.64 1.78 3ikfB1 LEU 56 HG 0.13 0.14 -0.38 -0.04 1.64 1.49 3ikfB1 LEU 56 HD13 0.21 -0.01 -0.16 -0.04 0.93 0.94 3ikfB1 LEU 56 HD23 0.13 0.01 -0.06 -0.04 0.89 0.92 3ikfB1 GLY 57 H 0.01 0.15 -0.32 -0.55 8.43 7.73 3ikfB1 GLY 57 HA2 -0.03 0.01 0.25 -0.51 4.01 3.74 3ikfB1 GLY 57 HA3 -0.08 0.08 0.73 -0.51 4.01 4.23 3ikfB1 ASP 58 H -0.11 0.23 0.18 -0.55 8.40 8.15 3ikfB1 ASP 58 HA 0.07 0.23 0.65 -0.75 4.63 4.83 3ikfB1 ASP 58 HB2 0.04 -0.11 0.16 -0.04 2.71 2.75 3ikfB1 ASP 58 HB3 0.02 0.20 -0.17 -0.04 2.70 2.71 3ikfB1 ILE 59 H 0.11 0.19 0.13 -0.55 8.25 8.13 3ikfB1 ILE 59 HA 0.07 0.13 0.32 -0.75 4.18 3.94 3ikfB1 ILE 59 HB 0.21 0.03 0.06 -0.04 1.89 2.15 3ikfB1 ILE 59 HG12 0.08 0.07 -0.14 -0.04 1.49 1.46 3ikfB1 ILE 59 HG13 0.42 0.02 0.03 -0.04 1.21 1.64 3ikfB1 ILE 59 HG23 0.03 0.01 0.05 -0.04 0.93 0.98 3ikfB1 ILE 59 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 3ikfB1 GLY 60 H -0.01 0.06 -0.16 -0.55 8.43 7.77 3ikfB1 GLY 60 HA2 -0.02 0.13 0.29 -0.51 4.01 3.90 3ikfB1 GLY 60 HA3 -0.03 0.02 0.22 -0.51 4.01 3.72 3ikfB1 ARG 61 H -0.13 0.10 -0.32 -0.55 8.46 7.56 3ikfB1 ARG 61 HA -0.14 0.08 0.47 -0.75 4.34 3.99 3ikfB1 ARG 61 HB2 -0.23 -0.02 0.15 -0.04 1.90 1.76 3ikfB1 ARG 61 HB3 -0.28 0.08 0.03 -0.04 1.80 1.58 3ikfB1 ARG 61 HG2 -0.11 0.04 0.00 -0.04 1.67 1.56 3ikfB1 ARG 61 HG3 -0.09 -0.12 -0.05 -0.04 1.67 1.37 3ikfB1 ARG 61 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.10 3ikfB1 ARG 61 HD3 -0.10 -0.13 0.06 -0.04 3.22 3.01 3ikfB1 HIS 62 H -0.32 0.26 -0.16 -0.55 8.41 7.64 3ikfB1 HIS 62 HA -0.42 0.13 0.64 -0.75 4.63 4.22 3ikfB1 HIS 62 HB2 -1.22 -0.02 0.07 -0.04 3.26 2.04 3ikfB1 HIS 62 HB3 -1.49 -0.02 -0.05 -0.04 3.20 1.59 3ikfB1 HIS 62 HD2 -1.04 0.05 -0.06 -0.04 6.97 5.88 3ikfB1 HIS 62 HE1 -0.18 0.01 -0.03 -0.04 7.75 7.50 3ikfB1 PHE 63 H -0.26 0.64 -0.06 -0.55 8.34 8.11 3ikfB1 PHE 63 HA -0.26 0.14 0.87 -0.75 4.62 4.62 3ikfB1 PHE 63 HB2 -0.19 -0.04 0.12 -0.04 3.15 2.99 3ikfB1 PHE 63 HB3 -0.60 0.02 -0.00 -0.04 3.06 2.43 3ikfB1 PHE 63 HD2 -0.53 0.02 -0.10 -0.04 7.28 6.63 3ikfB1 PHE 63 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 3ikfB1 PHE 63 HZ 0.14 -0.01 -0.14 -0.04 7.32 7.26 3ikfB1 SER 64 H 0.13 0.17 -0.04 -0.55 8.46 8.18 3ikfB1 SER 64 HA 0.04 0.16 0.42 -0.75 4.49 4.35 3ikfB1 SER 64 HB2 0.04 0.19 0.10 -0.04 3.95 4.25 3ikfB1 SER 64 HB3 0.11 -0.20 0.16 -0.04 3.93 3.96 3ikfB1 ASP 65 H 0.04 0.14 0.19 -0.55 8.40 8.23 3ikfB1 ASP 65 HA 0.07 0.15 0.39 -0.75 4.63 4.49 3ikfB1 THR 66 H 0.07 -0.19 -0.62 -0.55 8.28 7.00 3ikfB1 THR 66 HA 0.05 0.27 0.91 -0.75 4.39 4.86 3ikfB1 THR 66 HB 0.03 0.03 -0.01 -0.04 4.32 4.32 3ikfB1 THR 66 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 3ikfB1 ASP 67 H 0.11 -0.12 -0.06 -0.55 8.40 7.78 3ikfB1 ASP 67 HA 0.07 0.06 0.36 -0.75 4.63 4.37 3ikfB1 ASP 67 HB2 0.21 -0.09 0.18 -0.04 2.71 2.97 3ikfB1 ASP 67 HB3 0.42 0.04 0.10 -0.04 2.70 3.21 3ikfB1 PRO 68 HA -0.02 0.16 0.43 -0.51 4.44 4.50 3ikfB1 PRO 68 HB2 -0.05 0.00 0.01 -0.04 2.28 2.20 3ikfB1 PRO 68 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 3ikfB1 PRO 68 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3ikfB1 PRO 68 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 3ikfB1 PRO 68 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 3ikfB1 PRO 68 HD3 0.02 0.11 0.11 -0.04 3.65 3.85 3ikfB1 ARG 69 H -0.22 -0.01 -0.48 -0.55 8.46 7.20 3ikfB1 ARG 69 HA -0.29 0.16 0.61 -0.75 4.34 4.07 3ikfB1 PHE 70 H -0.07 0.41 -0.28 -0.55 8.34 7.85 3ikfB1 PHE 70 HA -0.00 0.27 0.70 -0.75 4.62 4.84 3ikfB1 PHE 70 HB2 0.06 0.08 -0.04 -0.04 3.15 3.21 3ikfB1 PHE 70 HB3 -0.01 0.01 0.02 -0.04 3.06 3.04 3ikfB1 PHE 70 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 3ikfB1 PHE 70 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 3ikfB1 PHE 70 HZ 0.24 0.01 -0.06 -0.04 7.32 7.48 3ikfB1 ALA 73 HA 0.04 -0.11 0.31 -0.75 4.34 3.82 3ikfB1 ALA 73 HB3 0.13 -0.02 0.09 -0.04 1.41 1.57 3ikfB1 ASP 74 H 0.01 0.03 0.14 -0.55 8.40 8.04 3ikfB1 ASP 74 HA 0.01 0.34 0.87 -0.75 4.63 5.10 3ikfB1 ASP 74 HB2 -0.01 -0.06 0.18 -0.04 2.71 2.78 3ikfB1 ASP 74 HB3 0.00 0.14 0.07 -0.04 2.70 2.88 3ikfB1 SER 75 H -0.00 0.18 0.15 -0.55 8.46 8.24 3ikfB1 SER 75 HA 0.01 0.14 0.16 -0.75 4.49 4.05 3ikfB1 SER 75 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 3ikfB1 SER 75 HB3 0.05 0.01 0.02 -0.04 3.93 3.96 3ikfB1 ARG 76 H -0.02 0.08 -0.24 -0.55 8.46 7.72 3ikfB1 ARG 76 HA -0.03 0.10 0.52 -0.75 4.34 4.18 3ikfB1 ARG 76 HB2 -0.02 0.02 0.02 -0.04 1.90 1.87 3ikfB1 ARG 76 HB3 -0.02 0.12 0.01 -0.04 1.80 1.86 3ikfB1 ARG 76 HG2 -0.03 -0.03 -0.10 -0.04 1.67 1.48 3ikfB1 ARG 76 HG3 -0.03 -0.11 -0.01 -0.04 1.67 1.49 3ikfB1 ARG 76 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3ikfB1 ARG 76 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 3ikfB1 ALA 77 H -0.03 0.17 -0.17 -0.55 8.40 7.83 3ikfB1 ALA 77 HA -0.03 0.09 0.44 -0.75 4.34 4.09 3ikfB1 ALA 77 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3ikfB1 LEU 78 H -0.15 0.36 -0.18 -0.55 8.37 7.84 3ikfB1 LEU 78 HA -0.77 0.07 0.37 -0.75 4.35 3.27 3ikfB1 LEU 78 HB2 -0.17 0.03 0.01 -0.04 1.64 1.47 3ikfB1 LEU 78 HB3 -0.58 -0.02 -0.05 -0.04 1.64 0.94 3ikfB1 LEU 78 HG -0.20 0.11 -0.23 -0.04 1.64 1.28 3ikfB1 LEU 78 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 3ikfB1 LEU 78 HD23 -0.96 0.01 -0.10 -0.04 0.89 -0.20 3ikfB1 LEU 79 H -0.08 0.42 -0.31 -0.55 8.37 7.85 3ikfB1 LEU 79 HA -0.06 -0.02 0.36 -0.75 4.35 3.88 3ikfB1 LEU 79 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 3ikfB1 LEU 79 HB3 -0.04 0.11 0.16 -0.04 1.64 1.84 3ikfB1 LEU 79 HG -0.04 0.11 -0.27 -0.04 1.64 1.39 3ikfB1 LEU 79 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.74 3ikfB1 LEU 79 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.72 3ikfB1 ARG 80 H -0.05 0.58 -0.09 -0.55 8.46 8.35 3ikfB1 ARG 80 HA -0.02 0.18 0.45 -0.75 4.34 4.20 3ikfB1 ARG 80 HB2 -0.02 0.06 0.22 -0.04 1.90 2.12 3ikfB1 ARG 80 HB3 0.00 -0.04 0.02 -0.04 1.80 1.75 3ikfB1 ARG 80 HG2 -0.01 0.18 0.13 -0.04 1.67 1.93 3ikfB1 ARG 80 HG3 -0.02 0.09 0.09 -0.04 1.67 1.78 3ikfB1 ARG 80 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3ikfB1 ARG 80 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3ikfB1 GLU 81 H -0.04 0.60 -0.14 -0.55 8.60 8.48 3ikfB1 GLU 81 HA 0.10 0.01 0.47 -0.75 4.29 4.12 3ikfB1 GLU 81 HB2 0.05 0.03 0.07 -0.04 2.09 2.19 3ikfB1 GLU 81 HB3 -0.09 0.04 0.13 -0.04 1.99 2.02 3ikfB1 GLU 81 HG2 0.40 -0.00 -0.05 -0.04 2.34 2.66 3ikfB1 GLU 81 HG3 0.57 -0.01 -0.17 -0.04 2.34 2.69 3ikfB1 CYS 82 H 0.12 0.85 0.01 -0.55 8.50 8.93 3ikfB1 CYS 82 HA 0.05 -0.05 0.40 -0.75 4.58 4.23 3ikfB1 CYS 82 HB2 -0.17 -0.09 0.07 -0.04 2.97 2.74 3ikfB1 CYS 82 HB3 -0.15 0.20 0.22 -0.04 2.97 3.20 3ikfB1 ALA 83 H -0.05 0.59 -0.28 -0.55 8.40 8.12 3ikfB1 ALA 83 HA -0.07 -0.04 0.31 -0.75 4.34 3.79 3ikfB1 ALA 83 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 3ikfB1 SER 84 H 0.04 0.42 -0.16 -0.55 8.46 8.21 3ikfB1 SER 84 HA 0.04 0.06 0.63 -0.75 4.49 4.46 3ikfB1 SER 84 HB2 0.05 0.03 0.12 -0.04 3.95 4.11 3ikfB1 SER 84 HB3 0.09 0.07 0.17 -0.04 3.93 4.22 3ikfB1 ARG 85 H 0.12 0.59 -0.02 -0.55 8.46 8.60 3ikfB1 ARG 85 HA 0.13 -0.00 0.51 -0.75 4.34 4.23 3ikfB1 ARG 85 HB2 0.23 0.14 0.15 -0.04 1.90 2.38 3ikfB1 ARG 85 HB3 0.22 -0.03 -0.03 -0.04 1.80 1.92 3ikfB1 ARG 85 HG2 0.19 -0.03 0.02 -0.04 1.67 1.81 3ikfB1 ARG 85 HG3 0.19 -0.02 0.01 -0.04 1.67 1.81 3ikfB1 ARG 85 HD2 0.33 0.01 -0.12 -0.04 3.22 3.39 3ikfB1 ARG 85 HD3 0.31 -0.02 -0.04 -0.04 3.22 3.43 3ikfB1 VAL 86 H 0.05 0.63 -0.10 -0.55 8.24 8.27 3ikfB1 VAL 86 HA 0.15 0.00 0.42 -0.75 4.13 3.95 3ikfB1 VAL 86 HB 0.00 0.12 0.10 -0.04 2.12 2.30 3ikfB1 VAL 86 HG13 0.06 0.02 -0.19 -0.04 0.97 0.82 3ikfB1 VAL 86 HG23 -0.12 0.06 -0.14 -0.04 0.95 0.71 3ikfB1 ALA 87 H 0.06 0.51 -0.14 -0.55 8.40 8.28 3ikfB1 ALA 87 HA 0.07 0.22 0.46 -0.75 4.34 4.34 3ikfB1 ALA 87 HB3 0.04 0.01 0.16 -0.04 1.41 1.58 3ikfB1 GLN 88 H 0.07 0.51 -0.19 -0.55 8.47 8.32 3ikfB1 GLN 88 HA 0.03 0.01 0.37 -0.75 4.36 4.01 3ikfB1 GLN 88 HB2 0.08 0.11 0.18 -0.04 2.15 2.48 3ikfB1 GLN 88 HB3 0.05 -0.06 0.02 -0.04 2.02 1.99 3ikfB1 GLN 88 HG2 0.05 0.07 0.05 -0.04 2.40 2.52 3ikfB1 GLN 88 HG3 0.05 -0.07 0.01 -0.04 2.39 2.34 3ikfB1 GLN 88 HE21 0.02 -0.04 0.03 -0.04 6.97 6.93 3ikfB1 GLN 88 HE22 0.03 -0.00 0.03 -0.04 7.69 7.70 3ikfB1 ALA 89 H 0.12 0.47 -0.20 -0.55 8.40 8.24 3ikfB1 ALA 89 HA 0.06 -0.00 0.56 -0.75 4.34 4.20 3ikfB1 ALA 89 HB3 0.30 0.02 0.11 -0.04 1.41 1.80 3ikfB1 GLY 90 H -0.02 0.39 -0.58 -0.55 8.43 7.67 3ikfB1 GLY 90 HA2 -0.14 0.01 0.27 -0.51 4.01 3.63 3ikfB1 GLY 90 HA3 -0.32 0.06 0.78 -0.51 4.01 4.01 3ikfB1 PHE 91 H 0.07 0.38 0.07 -0.55 8.34 8.30 3ikfB1 PHE 91 HA -0.03 0.35 0.87 -0.75 4.62 5.05 3ikfB1 PHE 91 HB2 0.00 0.03 -0.09 -0.04 3.15 3.05 3ikfB1 PHE 91 HB3 -0.01 -0.09 -0.25 -0.04 3.06 2.67 3ikfB1 PHE 91 HD2 -0.00 -0.02 -0.32 -0.04 7.28 6.89 3ikfB1 PHE 91 HE2 0.01 0.02 -0.09 -0.04 7.38 7.27 3ikfB1 PHE 91 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.20 3ikfB1 ALA 92 H 0.07 0.70 0.37 -0.55 8.40 9.00 3ikfB1 ALA 92 HA 0.05 0.13 0.87 -0.75 4.34 4.63 3ikfB1 ALA 92 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 3ikfB1 ILE 93 H 0.04 0.20 0.13 -0.55 8.25 8.07 3ikfB1 ILE 93 HA 0.04 0.05 0.77 -0.75 4.18 4.29 3ikfB1 ILE 93 HB 0.01 0.07 0.08 -0.04 1.89 2.01 3ikfB1 ILE 93 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 3ikfB1 ILE 93 HG13 0.02 0.01 -0.00 -0.04 1.21 1.21 3ikfB1 ILE 93 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.70 3ikfB1 ILE 93 HD13 -0.02 0.02 -0.00 -0.04 0.88 0.84 3ikfB1 ARG 94 H 0.06 0.58 0.43 -0.55 8.46 8.99 3ikfB1 ARG 94 HA 0.06 0.14 0.82 -0.75 4.34 4.60 3ikfB1 ARG 94 HB2 0.13 0.02 -0.03 -0.04 1.90 1.98 3ikfB1 ARG 94 HB3 0.11 -0.06 -0.04 -0.04 1.80 1.78 3ikfB1 ARG 94 HG2 0.13 0.05 -0.21 -0.04 1.67 1.61 3ikfB1 ARG 94 HG3 0.37 -0.04 -0.15 -0.04 1.67 1.82 3ikfB1 ARG 94 HD2 0.12 -0.04 -0.02 -0.04 3.22 3.24 3ikfB1 ARG 94 HD3 0.08 0.10 -0.12 -0.04 3.22 3.24 3ikfB1 ASN 95 H 0.03 0.34 0.35 -0.55 8.53 8.71 3ikfB1 ASN 95 HA 0.01 0.25 0.41 -0.75 4.76 4.68 3ikfB1 ASN 95 HB2 0.01 0.10 0.22 -0.04 2.88 3.16 3ikfB1 ASN 95 HB3 0.02 0.10 -0.10 -0.04 2.79 2.76 3ikfB1 ASN 95 HD21 -0.00 -0.09 -0.22 -0.04 7.03 6.67 3ikfB1 ASN 95 HD22 0.00 0.11 -0.23 -0.04 7.74 7.58 3ikfB1 VAL 96 H 0.00 0.69 0.41 -0.55 8.24 8.79 3ikfB1 VAL 96 HA -0.00 0.29 1.04 -0.75 4.13 4.70 3ikfB1 VAL 96 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 3ikfB1 VAL 96 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 3ikfB1 VAL 96 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 3ikfB1 ASP 97 H -0.00 0.64 0.44 -0.55 8.40 8.93 3ikfB1 ASP 97 HA -0.00 0.17 0.82 -0.75 4.63 4.87 3ikfB1 ASP 97 HB2 -0.00 0.06 -0.10 -0.04 2.71 2.62 3ikfB1 ASP 97 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 3ikfB1 SER 98 H -0.00 0.26 0.17 -0.55 8.46 8.34 3ikfB1 SER 98 HA 0.01 0.19 0.91 -0.75 4.49 4.85 3ikfB1 SER 98 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 3ikfB1 SER 98 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.81 3ikfB1 THR 99 H 0.01 0.61 0.40 -0.55 8.28 8.75 3ikfB1 THR 99 HA -0.00 0.20 0.90 -0.75 4.39 4.74 3ikfB1 THR 99 HB 0.01 -0.07 0.04 -0.04 4.32 4.26 3ikfB1 THR 99 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.86 3ikfB1 ILE 100 H -0.01 0.78 0.40 -0.55 8.25 8.87 3ikfB1 ILE 100 HA -0.01 0.23 1.14 -0.75 4.18 4.77 3ikfB1 ILE 100 HB -0.02 -0.04 0.16 -0.04 1.89 1.96 3ikfB1 ILE 100 HG12 -0.02 -0.08 -0.04 -0.04 1.49 1.30 3ikfB1 ILE 100 HG13 -0.01 -0.05 -0.15 -0.04 1.21 0.95 3ikfB1 ILE 100 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 3ikfB1 ILE 100 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.70 3ikfB1 ILE 101 H -0.01 0.68 0.24 -0.55 8.25 8.61 3ikfB1 ILE 101 HA -0.02 0.29 1.03 -0.75 4.18 4.73 3ikfB1 ILE 101 HB -0.01 -0.12 0.16 -0.04 1.89 1.88 3ikfB1 ILE 101 HG12 -0.00 0.05 -0.23 -0.04 1.49 1.26 3ikfB1 ILE 101 HG13 0.00 -0.02 -0.29 -0.04 1.21 0.87 3ikfB1 ILE 101 HG23 -0.03 -0.00 -0.37 -0.04 0.93 0.49 3ikfB1 ILE 101 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 3ikfB1 ALA 102 H -0.02 0.79 0.28 -0.55 8.40 8.90 3ikfB1 ALA 102 HA -0.02 0.13 0.85 -0.75 4.34 4.55 3ikfB1 ALA 102 HB3 -0.05 0.05 -0.07 -0.04 1.41 1.30 3ikfB1 GLN 103 H -0.01 0.32 0.24 -0.55 8.47 8.48 3ikfB1 GLN 103 HA -0.02 -0.15 0.57 -0.75 4.36 4.00 3ikfB1 GLN 103 HB2 -0.01 0.08 0.27 -0.04 2.15 2.45 3ikfB1 GLN 103 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 3ikfB1 GLN 103 HG2 0.01 0.37 0.11 -0.04 2.40 2.85 3ikfB1 GLN 103 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 3ikfB1 GLN 103 HE21 -0.01 -0.11 0.09 -0.04 6.97 6.90 3ikfB1 GLN 103 HE22 -0.00 0.12 0.09 -0.04 7.69 7.86 3ikfB1 ALA 104 H -0.07 0.30 -0.06 -0.55 8.40 8.03 3ikfB1 ALA 104 HA -0.10 0.02 0.32 -0.75 4.34 3.83 3ikfB1 ALA 104 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 3ikfB1 PRO 105 HA -0.20 0.04 0.31 -0.51 4.44 4.08 3ikfB1 PRO 105 HB2 -0.10 0.10 0.04 -0.04 2.28 2.28 3ikfB1 PRO 105 HB3 -0.34 0.03 0.11 -0.04 2.02 1.78 3ikfB1 PRO 105 HG2 -0.17 0.04 -0.21 -0.04 2.03 1.65 3ikfB1 PRO 105 HG3 -0.31 0.12 -0.04 -0.04 2.03 1.75 3ikfB1 PRO 105 HD2 -0.33 0.06 0.08 -0.04 3.68 3.45 3ikfB1 PRO 105 HD3 -1.11 0.10 0.23 -0.04 3.65 2.83 3ikfB1 LYS 106 H -0.04 0.12 0.11 -0.55 8.42 8.06 3ikfB1 LYS 106 HA -0.03 0.04 0.53 -0.75 4.32 4.11 3ikfB1 LEU 107 H -0.02 0.11 0.17 -0.55 8.37 8.09 3ikfB1 LEU 107 HA 0.14 0.25 0.78 -0.75 4.35 4.76 3ikfB1 LEU 107 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.60 3ikfB1 LEU 107 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.54 3ikfB1 LEU 107 HG -0.04 0.26 -0.17 -0.04 1.64 1.64 3ikfB1 LEU 107 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3ikfB1 LEU 107 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 3ikfB1 ALA 108 H -0.03 0.05 0.03 -0.55 8.40 7.90 3ikfB1 ALA 108 HA -0.03 0.04 0.35 -0.75 4.34 3.94 3ikfB1 ALA 108 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3ikfB1 PRO 109 HA -0.16 0.07 0.34 -0.51 4.44 4.17 3ikfB1 PRO 109 HB2 -0.85 0.08 -0.08 -0.04 2.28 1.39 3ikfB1 PRO 109 HB3 -0.26 0.03 0.07 -0.04 2.02 1.82 3ikfB1 PRO 109 HG2 -0.17 0.09 -0.03 -0.04 2.03 1.88 3ikfB1 PRO 109 HG3 -0.13 0.02 -0.00 -0.04 2.03 1.88 3ikfB1 PRO 109 HD2 -0.13 0.19 -0.52 -0.04 3.68 3.18 3ikfB1 PRO 109 HD3 -0.09 -0.01 -0.05 -0.04 3.65 3.46 3ikfB1 HIS 110 H -0.12 0.60 -0.45 -0.55 8.41 7.90 3ikfB1 HIS 110 HA -0.02 0.13 0.59 -0.75 4.63 4.58 3ikfB1 HIS 110 HB2 -0.03 0.07 0.00 -0.04 3.26 3.27 3ikfB1 HIS 110 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.16 3ikfB1 HIS 110 HD2 -0.04 0.06 0.02 -0.04 6.97 6.97 3ikfB1 HIS 110 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 3ikfB1 ILE 111 H -0.01 0.44 -0.12 -0.55 8.25 8.01 3ikfB1 ILE 111 HA 0.02 0.01 0.26 -0.75 4.18 3.71 3ikfB1 ILE 111 HB -0.01 0.08 0.15 -0.04 1.89 2.06 3ikfB1 ILE 111 HG12 -0.01 0.13 0.05 -0.04 1.49 1.62 3ikfB1 ILE 111 HG13 -0.01 -0.01 0.00 -0.04 1.21 1.15 3ikfB1 ILE 111 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.82 3ikfB1 ILE 111 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.58 3ikfB1 ASP 112 H -0.01 0.20 -0.09 -0.55 8.40 7.96 3ikfB1 ASP 112 HA -0.00 0.08 0.41 -0.75 4.63 4.35 3ikfB1 ASP 112 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 3ikfB1 ASP 112 HB3 -0.00 0.03 -0.00 -0.04 2.70 2.68 3ikfB1 ALA 113 H 0.02 0.16 -0.28 -0.55 8.40 7.75 3ikfB1 ALA 113 HA 0.01 0.06 0.56 -0.75 4.34 4.21 3ikfB1 ALA 113 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3ikfB1 MET 114 H 0.02 0.47 -0.04 -0.55 8.47 8.38 3ikfB1 MET 114 HA -0.01 0.24 0.48 -0.75 4.52 4.48 3ikfB1 MET 114 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 3ikfB1 MET 114 HB3 -0.01 -0.15 0.03 -0.04 2.03 1.86 3ikfB1 MET 114 HG2 -0.01 0.11 0.06 -0.04 2.63 2.75 3ikfB1 MET 114 HG3 0.03 0.28 0.02 -0.04 2.56 2.85 3ikfB1 MET 114 HE3 0.01 0.00 -0.13 -0.04 2.10 1.95 3ikfB1 ARG 115 H 0.00 0.65 -0.08 -0.55 8.46 8.49 3ikfB1 ARG 115 HA -0.01 -0.03 0.25 -0.75 4.34 3.80 3ikfB1 ARG 115 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 3ikfB1 ARG 115 HB3 -0.00 0.05 -0.03 -0.04 1.80 1.78 3ikfB1 ARG 115 HG2 -0.00 -0.03 -0.12 -0.04 1.67 1.47 3ikfB1 ARG 115 HG3 -0.00 0.04 -0.00 -0.04 1.67 1.66 3ikfB1 ARG 115 HD2 -0.00 -0.09 0.03 -0.04 3.22 3.12 3ikfB1 ARG 115 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.11 3ikfB1 ALA 116 H -0.00 0.49 -0.25 -0.55 8.40 8.10 3ikfB1 ALA 116 HA -0.00 0.01 0.53 -0.75 4.34 4.12 3ikfB1 ALA 116 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 3ikfB1 ASN 117 H -0.00 0.65 -0.02 -0.55 8.53 8.61 3ikfB1 ASN 117 HA -0.01 0.00 0.46 -0.75 4.76 4.46 3ikfB1 ASN 117 HB2 -0.01 0.18 0.17 -0.04 2.88 3.18 3ikfB1 ASN 117 HB3 -0.02 -0.15 -0.02 -0.04 2.79 2.57 3ikfB1 ASN 117 HD21 -0.01 -0.05 -0.16 -0.04 7.03 6.76 3ikfB1 ASN 117 HD22 -0.02 0.32 0.12 -0.04 7.74 8.12 3ikfB1 ILE 118 H -0.01 0.64 -0.11 -0.55 8.25 8.22 3ikfB1 ILE 118 HA -0.02 -0.04 0.25 -0.75 4.18 3.63 3ikfB1 ILE 118 HB -0.01 0.10 0.01 -0.04 1.89 1.94 3ikfB1 ILE 118 HG12 -0.02 -0.09 -0.10 -0.04 1.49 1.23 3ikfB1 ILE 118 HG13 -0.02 0.02 -0.02 -0.04 1.21 1.15 3ikfB1 ILE 118 HG23 -0.02 -0.00 -0.23 -0.04 0.93 0.64 3ikfB1 ILE 118 HD13 -0.01 -0.03 -0.22 -0.04 0.88 0.57 3ikfB1 ALA 119 H -0.01 0.61 -0.17 -0.55 8.40 8.28 3ikfB1 ALA 119 HA -0.01 0.00 0.37 -0.75 4.34 3.95 3ikfB1 ALA 119 HB3 -0.00 0.06 0.04 -0.04 1.41 1.46 3ikfB1 ALA 120 H -0.01 0.62 -0.18 -0.55 8.40 8.29 3ikfB1 ALA 120 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 3ikfB1 ALA 120 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 3ikfB1 ASP 121 H -0.01 0.69 -0.04 -0.55 8.40 8.49 3ikfB1 ASP 121 HA -0.01 -0.02 0.25 -0.75 4.63 4.10 3ikfB1 ASP 121 HB2 -0.02 0.06 0.08 -0.04 2.71 2.80 3ikfB1 ASP 121 HB3 -0.02 -0.07 -0.04 -0.04 2.70 2.53 3ikfB1 LEU 122 H -0.01 0.46 -0.36 -0.55 8.37 7.92 3ikfB1 LEU 122 HA -0.02 0.12 0.67 -0.75 4.35 4.38 3ikfB1 LEU 122 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 3ikfB1 LEU 122 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.58 3ikfB1 LEU 122 HG -0.03 -0.02 -0.13 -0.04 1.64 1.43 3ikfB1 LEU 122 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.70 3ikfB1 LEU 122 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 3ikfB1 ASP 123 H -0.00 0.44 -0.33 -0.55 8.40 7.96 3ikfB1 ASP 123 HA 0.00 0.02 0.32 -0.75 4.63 4.21 3ikfB1 ASP 123 HB2 0.00 -0.01 -0.03 -0.04 2.71 2.63 3ikfB1 ASP 123 HB3 0.00 0.11 0.19 -0.04 2.70 2.96 3ikfB1 LEU 124 H -0.00 0.41 -0.05 -0.55 8.37 8.19 3ikfB1 LEU 124 HA 0.01 0.26 0.92 -0.75 4.35 4.78 3ikfB1 LEU 124 HB2 -0.00 -0.11 -0.09 -0.04 1.64 1.40 3ikfB1 LEU 124 HB3 0.00 0.09 -0.15 -0.04 1.64 1.54 3ikfB1 LEU 124 HG 0.00 0.13 -0.29 -0.04 1.64 1.44 3ikfB1 LEU 124 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 3ikfB1 LEU 124 HD23 0.01 0.06 -0.05 -0.04 0.89 0.87 3ikfB1 PRO 125 HA 0.00 0.02 0.55 -0.51 4.44 4.51 3ikfB1 PRO 125 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.19 3ikfB1 PRO 125 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3ikfB1 PRO 125 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 3ikfB1 PRO 125 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 3ikfB1 PRO 125 HD2 0.01 0.16 0.21 -0.04 3.68 4.02 3ikfB1 PRO 125 HD3 0.01 0.26 0.17 -0.04 3.65 4.05 3ikfB1 LEU 126 H 0.00 0.13 0.16 -0.55 8.37 8.11 3ikfB1 LEU 126 HA -0.00 0.14 0.33 -0.75 4.35 4.07 3ikfB1 LEU 126 HB2 0.00 0.02 0.15 -0.04 1.64 1.78 3ikfB1 LEU 126 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 3ikfB1 LEU 126 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 3ikfB1 LEU 126 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 3ikfB1 LEU 126 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 3ikfB1 ASP 127 H 0.00 0.05 -0.30 -0.55 8.40 7.60 3ikfB1 ASP 127 HA 0.00 0.15 0.49 -0.75 4.63 4.52 3ikfB1 ASP 127 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 3ikfB1 ASP 127 HB3 0.00 -0.05 0.06 -0.04 2.70 2.67 3ikfB1 ARG 128 H 0.00 0.44 -0.61 -0.55 8.46 7.74 3ikfB1 ARG 128 HA 0.01 0.15 0.87 -0.75 4.34 4.60 3ikfB1 ARG 128 HB2 0.01 0.12 0.05 -0.04 1.90 2.03 3ikfB1 ARG 128 HB3 0.01 0.07 0.24 -0.04 1.80 2.08 3ikfB1 ARG 128 HG2 0.02 0.02 0.07 -0.04 1.67 1.73 3ikfB1 ARG 128 HG3 0.01 -0.20 -0.24 -0.04 1.67 1.20 3ikfB1 ARG 128 HD2 0.02 -0.07 0.06 -0.04 3.22 3.19 3ikfB1 ARG 128 HD3 0.02 0.29 0.14 -0.04 3.22 3.64 3ikfB1 VAL 129 H 0.00 0.42 -0.07 -0.55 8.24 8.04 3ikfB1 VAL 129 HA -0.00 0.19 1.07 -0.75 4.13 4.64 3ikfB1 VAL 129 HB -0.00 0.06 0.12 -0.04 2.12 2.25 3ikfB1 VAL 129 HG13 -0.01 -0.04 -0.21 -0.04 0.97 0.67 3ikfB1 VAL 129 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.64 3ikfB1 ASN 130 H -0.00 0.52 0.24 -0.55 8.53 8.74 3ikfB1 ASN 130 HA -0.00 0.18 1.03 -0.75 4.76 5.22 3ikfB1 ASN 130 HB2 -0.00 0.07 -0.15 -0.04 2.88 2.76 3ikfB1 ASN 130 HB3 -0.00 -0.10 0.12 -0.04 2.79 2.77 3ikfB1 ASN 130 HD21 -0.01 -0.01 -0.12 -0.04 7.03 6.86 3ikfB1 ASN 130 HD22 -0.00 -0.09 -0.17 -0.04 7.74 7.44 3ikfB1 VAL 131 H -0.00 0.29 0.18 -0.55 8.24 8.16 3ikfB1 VAL 131 HA -0.01 0.14 0.73 -0.75 4.13 4.23 3ikfB1 VAL 131 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 3ikfB1 VAL 131 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 3ikfB1 VAL 131 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.61 3ikfB1 LYS 132 H -0.00 0.41 0.19 -0.55 8.42 8.45 3ikfB1 LYS 132 HA -0.01 0.16 0.95 -0.75 4.32 4.67 3ikfB1 LYS 132 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 3ikfB1 LYS 132 HB3 -0.01 0.01 0.09 -0.04 1.79 1.85 3ikfB1 LYS 132 HG2 -0.01 0.03 -0.25 -0.04 1.46 1.20 3ikfB1 LYS 132 HG3 -0.00 0.16 -0.04 -0.04 1.46 1.53 3ikfB1 LYS 132 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 3ikfB1 LYS 132 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 3ikfB1 LYS 132 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 3ikfB1 LYS 132 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 3ikfB1 ALA 133 H -0.01 0.21 0.21 -0.55 8.40 8.27 3ikfB1 ALA 133 HA -0.01 0.23 1.11 -0.75 4.34 4.92 3ikfB1 ALA 133 HB3 -0.01 -0.00 0.00 -0.04 1.41 1.36 3ikfB1 LYS 134 H -0.01 0.75 0.47 -0.55 8.42 9.07 3ikfB1 LYS 134 HA -0.01 0.12 0.88 -0.75 4.32 4.56 3ikfB1 LYS 134 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 3ikfB1 LYS 134 HB3 -0.01 0.14 0.10 -0.04 1.79 1.97 3ikfB1 LYS 134 HG2 -0.01 -0.09 -0.41 -0.04 1.46 0.92 3ikfB1 LYS 134 HG3 -0.00 -0.01 -0.12 -0.04 1.46 1.29 3ikfB1 LYS 134 HD2 -0.01 0.14 0.14 -0.04 1.69 1.93 3ikfB1 LYS 134 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.53 3ikfB1 LYS 134 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 3ikfB1 LYS 134 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3ikfB1 THR 135 H -0.02 0.14 0.19 -0.55 8.28 8.05 3ikfB1 THR 135 HA -0.02 0.33 0.68 -0.75 4.39 4.62 3ikfB1 THR 135 HB -0.02 -0.00 0.22 -0.04 4.32 4.48 3ikfB1 THR 135 HG23 -0.02 0.06 0.03 -0.04 1.22 1.25 3ikfB1 ASN 136 H -0.03 0.17 -0.02 -0.55 8.53 8.11 3ikfB1 ASN 136 HA -0.03 0.34 0.94 -0.75 4.76 5.26 3ikfB1 ASN 136 HB2 -0.06 -0.01 -0.16 -0.04 2.88 2.61 3ikfB1 ASN 136 HB3 -0.06 -0.01 0.07 -0.04 2.79 2.74 3ikfB1 ASN 136 HD21 -0.10 -0.02 -0.03 -0.04 7.03 6.84 3ikfB1 ASN 136 HD22 -0.11 0.50 0.12 -0.04 7.74 8.22 3ikfB1 GLU 137 H -0.02 0.07 -0.28 -0.55 8.60 7.83 3ikfB1 GLU 137 HA -0.01 0.06 0.28 -0.75 4.29 3.87 3ikfB1 GLU 137 HB2 -0.02 0.12 -0.17 -0.04 2.09 1.98 3ikfB1 GLU 137 HB3 -0.01 0.04 0.19 -0.04 1.99 2.16 3ikfB1 GLU 137 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.14 3ikfB1 GLU 137 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.28 3ikfB1 LYS 138 H -0.02 -0.05 -0.23 -0.55 8.42 7.56 3ikfB1 LYS 138 HA -0.01 0.20 0.29 -0.75 4.32 4.04 3ikfB1 LYS 138 HB2 -0.00 0.21 -0.15 -0.04 1.87 1.88 3ikfB1 LYS 138 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 3ikfB1 LYS 138 HG2 0.00 0.09 0.03 -0.04 1.46 1.55 3ikfB1 LYS 138 HG3 -0.00 -0.13 -0.08 -0.04 1.46 1.21 3ikfB1 LYS 138 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.55 3ikfB1 LYS 138 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3ikfB1 LYS 138 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 3ikfB1 LYS 138 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 3ikfB1 LEU 139 H -0.03 0.33 -0.40 -0.55 8.37 7.72 3ikfB1 LEU 139 HA -0.02 0.18 0.93 -0.75 4.35 4.69 3ikfB1 LEU 139 HB2 -0.04 0.09 0.10 -0.04 1.64 1.74 3ikfB1 LEU 139 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.51 3ikfB1 LEU 139 HG -0.02 0.18 -0.17 -0.04 1.64 1.59 3ikfB1 LEU 139 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 3ikfB1 LEU 139 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3ikfB1 GLY 140 H -0.02 0.20 0.12 -0.55 8.43 8.18 3ikfB1 GLY 140 HA2 0.00 0.11 0.33 -0.51 4.01 3.94 3ikfB1 GLY 140 HA3 -0.13 0.05 0.36 -0.51 4.01 3.78 3ikfB1 TYR 141 H 0.08 0.19 0.13 -0.55 8.29 8.14 3ikfB1 TYR 141 HA 0.02 0.14 0.42 -0.75 4.56 4.38 3ikfB1 TYR 141 HB2 0.02 0.05 -0.01 -0.04 3.06 3.08 3ikfB1 TYR 141 HB3 0.02 0.06 0.10 -0.04 2.98 3.12 3ikfB1 TYR 141 HD2 0.03 0.00 -0.14 -0.04 7.15 7.00 3ikfB1 TYR 141 HE2 0.04 0.03 -0.08 -0.04 6.85 6.79 3ikfB1 LEU 142 H -0.69 0.10 -0.17 -0.55 8.37 7.07 3ikfB1 LEU 142 HA -0.01 0.20 0.55 -0.75 4.35 4.33 3ikfB1 LEU 142 HB2 -0.26 0.06 0.08 -0.04 1.64 1.48 3ikfB1 LEU 142 HB3 -0.10 -0.02 -0.08 -0.04 1.64 1.40 3ikfB1 LEU 142 HG -0.62 -0.05 -0.04 -0.04 1.64 0.89 3ikfB1 LEU 142 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 3ikfB1 LEU 142 HD23 0.06 0.03 -0.19 -0.04 0.89 0.76 3ikfB1 GLY 143 H -0.11 0.55 -0.21 -0.55 8.43 8.12 3ikfB1 GLY 143 HA2 -0.02 -0.15 0.44 -0.51 4.01 3.77 3ikfB1 GLY 143 HA3 -0.03 -0.00 -0.01 -0.51 4.01 3.45 3ikfB1 ARG 144 H 0.01 0.32 -0.47 -0.55 8.46 7.77 3ikfB1 ARG 144 HA 0.03 0.14 0.66 -0.75 4.34 4.42 3ikfB1 ARG 144 HB2 0.06 -0.04 0.03 -0.04 1.90 1.90 3ikfB1 ARG 144 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 3ikfB1 ARG 144 HG2 0.03 0.03 -0.05 -0.04 1.67 1.64 3ikfB1 ARG 144 HG3 0.02 0.05 -0.19 -0.04 1.67 1.51 3ikfB1 ARG 144 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 3ikfB1 ARG 144 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.13 3ikfB1 GLY 145 H 0.04 0.25 -0.44 -0.55 8.43 7.72 3ikfB1 GLY 145 HA2 0.06 -0.01 0.39 -0.51 4.01 3.94 3ikfB1 GLY 145 HA3 0.08 0.06 0.38 -0.51 4.01 4.02 3ikfB1 GLU 146 H 0.11 0.59 0.08 -0.55 8.60 8.83 3ikfB1 GLU 146 HA 0.08 0.31 0.70 -0.75 4.29 4.62 3ikfB1 GLU 146 HB2 0.18 -0.06 0.11 -0.04 2.09 2.27 3ikfB1 GLU 146 HB3 0.09 -0.07 0.12 -0.04 1.99 2.10 3ikfB1 GLU 146 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 3ikfB1 GLU 146 HG3 0.07 0.14 -0.20 -0.04 2.34 2.31 3ikfB1 GLY 147 H 0.14 0.26 0.02 -0.55 8.43 8.30 3ikfB1 GLY 147 HA2 0.11 0.12 0.61 -0.51 4.01 4.34 3ikfB1 GLY 147 HA3 0.19 -0.03 0.27 -0.51 4.01 3.93 3ikfB1 ILE 148 H 0.09 0.54 0.32 -0.55 8.25 8.65 3ikfB1 ILE 148 HA 0.04 0.24 0.92 -0.75 4.18 4.62 3ikfB1 ILE 148 HB 0.03 -0.05 0.07 -0.04 1.89 1.90 3ikfB1 ILE 148 HG12 0.00 -0.00 0.14 -0.04 1.49 1.59 3ikfB1 ILE 148 HG13 0.04 -0.05 -0.48 -0.04 1.21 0.68 3ikfB1 ILE 148 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 3ikfB1 ILE 148 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.75 3ikfB1 GLU 149 H 0.01 0.45 0.35 -0.55 8.60 8.86 3ikfB1 GLU 149 HA -0.07 0.27 1.20 -0.75 4.29 4.93 3ikfB1 GLU 149 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 3ikfB1 GLU 149 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 3ikfB1 GLU 149 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.11 3ikfB1 GLU 149 HG3 -0.22 0.08 0.11 -0.04 2.34 2.27 3ikfB1 ALA 150 H -0.16 0.68 0.40 -0.55 8.40 8.77 3ikfB1 ALA 150 HA -0.02 0.31 0.91 -0.75 4.34 4.78 3ikfB1 ALA 150 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.21 3ikfB1 GLN 151 H 0.01 0.65 0.41 -0.55 8.47 9.00 3ikfB1 GLN 151 HA 0.07 0.30 1.05 -0.75 4.36 5.02 3ikfB1 GLN 151 HB2 0.03 -0.09 0.12 -0.04 2.15 2.17 3ikfB1 GLN 151 HB3 0.06 0.08 0.06 -0.04 2.02 2.17 3ikfB1 GLN 151 HG2 0.16 0.06 0.04 -0.04 2.40 2.62 3ikfB1 GLN 151 HG3 0.08 -0.10 -0.34 -0.04 2.39 1.99 3ikfB1 GLN 151 HE21 0.05 0.01 -0.09 -0.04 6.97 6.89 3ikfB1 GLN 151 HE22 0.10 -0.03 -0.11 -0.04 7.69 7.62 3ikfB1 ALA 152 H 0.05 0.62 0.35 -0.55 8.40 8.87 3ikfB1 ALA 152 HA 0.01 0.24 1.04 -0.75 4.34 4.88 3ikfB1 ALA 152 HB3 0.01 0.02 -0.21 -0.04 1.41 1.19 3ikfB1 ALA 153 H 0.01 0.76 0.43 -0.55 8.40 9.05 3ikfB1 ALA 153 HA 0.01 0.29 1.01 -0.75 4.34 4.89 3ikfB1 ALA 153 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3ikfB1 ALA 154 H -0.00 0.67 0.36 -0.55 8.40 8.87 3ikfB1 ALA 154 HA -0.00 0.28 1.06 -0.75 4.34 4.93 3ikfB1 ALA 154 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.23 3ikfB1 LEU 155 H 0.02 0.51 0.36 -0.55 8.37 8.71 3ikfB1 LEU 155 HA 0.04 0.31 1.18 -0.75 4.35 5.13 3ikfB1 LEU 155 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 3ikfB1 LEU 155 HB3 0.05 -0.10 0.18 -0.04 1.64 1.73 3ikfB1 LEU 155 HG 0.24 0.09 -0.10 -0.04 1.64 1.83 3ikfB1 LEU 155 HD13 0.07 0.05 -0.00 -0.04 0.93 1.00 3ikfB1 LEU 155 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 3ikfB1 VAL 156 H 0.08 0.70 0.40 -0.55 8.24 8.87 3ikfB1 VAL 156 HA 0.09 0.10 0.99 -0.75 4.13 4.55 3ikfB1 VAL 156 HB 0.10 0.07 -0.08 -0.04 2.12 2.16 3ikfB1 VAL 156 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.59 3ikfB1 VAL 156 HG23 -0.22 0.01 -0.28 -0.04 0.95 0.42 3ikfB1 VAL 157 H 0.12 0.61 0.30 -0.55 8.24 8.72 3ikfB1 VAL 157 HA -0.05 0.22 0.85 -0.75 4.13 4.40 3ikfB1 VAL 157 HB -0.53 -0.02 -0.21 -0.04 2.12 1.32 3ikfB1 VAL 157 HG13 -0.09 0.03 -0.02 -0.04 0.97 0.85 3ikfB1 VAL 157 HG23 -0.67 -0.01 -0.20 -0.04 0.95 0.03 3ikfB1 ARG 158 H -0.01 0.66 0.21 -0.55 8.46 8.77 3ikfB1 ARG 158 HA -0.27 0.47 0.73 -0.75 4.34 4.51 3ikfB1 ARG 158 HB2 -0.32 0.03 -0.02 -0.04 1.90 1.55 3ikfB1 ARG 158 HB3 -0.08 -0.06 0.15 -0.04 1.80 1.77 3ikfB1 ARG 158 HG2 -0.19 -0.11 0.08 -0.04 1.67 1.42 3ikfB1 ARG 158 HG3 -0.39 0.14 0.12 -0.04 1.67 1.50 3ikfB1 ARG 158 HD2 -1.03 0.08 -0.04 -0.04 3.22 2.19 3ikfB1 ARG 158 HD3 -0.17 -0.06 0.01 -0.04 3.22 2.96