============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 6 1.040 -43.314 86.203 16.882 -99.200 -91.000 TRP6 6 1.020 -44.369 85.166 15.039 -99.200 -91.000 TRP 42 1.040 -29.371 67.951 48.492 -99.200 -91.000 TRP6 42 1.020 -29.155 65.833 47.479 -99.200 -91.000 PHE 53 1.000 -39.907 59.018 34.607 -99.200 -91.000 TYR 59 0.840 -30.459 72.013 46.835 -99.200 -91.000 PHE 99 1.000 -55.560 81.059 23.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixoA1 PRO 1 HA 0.01 -0.11 0.21 -0.51 4.44 4.05 3ixoA1 PRO 1 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.16 3ixoA1 PRO 1 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.97 3ixoA1 PRO 1 HG2 0.01 -0.03 0.04 -0.04 2.03 2.00 3ixoA1 PRO 1 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 3ixoA1 PRO 1 HD2 0.01 0.02 0.06 -0.04 3.68 3.72 3ixoA1 PRO 1 HD3 0.01 -0.01 0.05 -0.04 3.65 3.65 3ixoA1 GLN 2 H 0.02 0.12 0.09 -0.55 8.47 8.15 3ixoA1 GLN 2 HA 0.02 0.16 0.77 -0.75 4.36 4.55 3ixoA1 GLN 2 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 3ixoA1 GLN 2 HB3 0.03 -0.04 0.16 -0.04 2.02 2.13 3ixoA1 GLN 2 HG2 0.04 -0.06 -0.24 -0.04 2.40 2.10 3ixoA1 GLN 2 HG3 0.03 0.07 -0.15 -0.04 2.39 2.30 3ixoA1 GLN 2 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.90 3ixoA1 GLN 2 HE22 0.03 0.05 -0.02 -0.04 7.69 7.70 3ixoA1 ILE 3 H 0.02 0.23 0.15 -0.55 8.25 8.10 3ixoA1 ILE 3 HA 0.04 0.11 0.90 -0.75 4.18 4.48 3ixoA1 ILE 3 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 3ixoA1 ILE 3 HG12 0.02 -0.00 -0.19 -0.04 1.49 1.28 3ixoA1 ILE 3 HG13 0.02 0.07 -0.28 -0.04 1.21 0.97 3ixoA1 ILE 3 HG23 0.02 0.04 -0.06 -0.04 0.93 0.88 3ixoA1 ILE 3 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 3ixoA1 THR 4 H 0.08 0.13 0.19 -0.55 8.28 8.14 3ixoA1 THR 4 HA 0.03 0.15 0.70 -0.75 4.39 4.52 3ixoA1 THR 4 HB 0.20 0.06 0.09 -0.04 4.32 4.62 3ixoA1 THR 4 HG23 0.32 -0.04 -0.04 -0.04 1.22 1.42 3ixoA1 LEU 5 H -0.28 0.12 0.14 -0.55 8.37 7.81 3ixoA1 LEU 5 HA -0.08 0.40 0.90 -0.75 4.35 4.82 3ixoA1 LEU 5 HB2 -0.32 -0.03 0.09 -0.04 1.64 1.34 3ixoA1 LEU 5 HB3 -0.19 0.02 0.16 -0.04 1.64 1.59 3ixoA1 LEU 5 HG -0.10 0.01 -0.13 -0.04 1.64 1.38 3ixoA1 LEU 5 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.77 3ixoA1 LEU 5 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.79 3ixoA1 TRP 6 H -0.03 0.06 -0.16 -0.55 7.97 7.29 3ixoA1 TRP 6 HA -0.00 0.07 0.43 -0.75 4.62 4.36 3ixoA1 TRP 6 HB2 -0.00 0.01 0.01 -0.04 3.23 3.21 3ixoA1 TRP 6 HB3 -0.00 0.02 0.08 -0.04 3.23 3.29 3ixoA1 TRP 6 HD1 0.00 -0.01 0.01 -0.04 7.22 7.19 3ixoA1 TRP 6 HE1 0.01 0.01 0.03 -0.04 10.20 10.21 3ixoA1 TRP 6 HE3 -0.00 0.03 0.04 -0.04 7.59 7.61 3ixoA1 TRP 6 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 3ixoA1 TRP 6 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 3ixoA1 TRP 6 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 3ixoA1 GLN 7 H 0.11 0.12 -0.36 -0.55 8.47 7.80 3ixoA1 GLN 7 HA 0.07 0.16 0.79 -0.75 4.36 4.62 3ixoA1 GLN 7 HB2 0.07 0.02 -0.04 -0.04 2.15 2.17 3ixoA1 GLN 7 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 3ixoA1 GLN 7 HG2 0.13 0.05 -0.43 -0.04 2.40 2.11 3ixoA1 GLN 7 HG3 0.10 -0.03 -0.11 -0.04 2.39 2.31 3ixoA1 GLN 7 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 3ixoA1 GLN 7 HE22 0.07 0.06 -0.02 -0.04 7.69 7.75 3ixoA1 ARG 8 H 0.02 0.07 0.10 -0.55 8.46 8.09 3ixoA1 ARG 8 HA -0.01 0.11 0.41 -0.75 4.34 4.10 3ixoA1 ARG 8 HB2 0.00 -0.05 0.09 -0.04 1.90 1.91 3ixoA1 ARG 8 HB3 -0.01 0.02 -0.09 -0.04 1.80 1.69 3ixoA1 ARG 8 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 3ixoA1 ARG 8 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3ixoA1 ARG 8 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 3ixoA1 ARG 8 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 3ixoA1 PRO 9 HA 0.00 0.14 0.57 -0.51 4.44 4.64 3ixoA1 PRO 9 HB2 -0.01 -0.04 0.22 -0.04 2.28 2.40 3ixoA1 PRO 9 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 3ixoA1 PRO 9 HG2 -0.02 -0.01 0.21 -0.04 2.03 2.17 3ixoA1 PRO 9 HG3 -0.03 0.04 0.16 -0.04 2.03 2.16 3ixoA1 PRO 9 HD2 -0.02 0.01 0.18 -0.04 3.68 3.81 3ixoA1 PRO 9 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 3ixoA1 LEU 10 H 0.01 0.39 0.20 -0.55 8.37 8.42 3ixoA1 LEU 10 HA -0.00 0.18 0.64 -0.75 4.35 4.41 3ixoA1 LEU 10 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3ixoA1 LEU 10 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.51 3ixoA1 LEU 10 HG 0.00 -0.02 -0.20 -0.04 1.64 1.39 3ixoA1 LEU 10 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3ixoA1 LEU 10 HD23 -0.00 0.00 -0.24 -0.04 0.89 0.61 3ixoA1 VAL 11 H -0.00 0.38 0.35 -0.55 8.24 8.41 3ixoA1 VAL 11 HA 0.00 0.13 0.72 -0.75 4.13 4.23 3ixoA1 VAL 11 HB -0.00 0.07 -0.19 -0.04 2.12 1.95 3ixoA1 VAL 11 HG13 -0.00 0.06 -0.18 -0.04 0.97 0.80 3ixoA1 VAL 11 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 3ixoA1 THR 12 H -0.00 0.14 0.19 -0.55 8.28 8.06 3ixoA1 THR 12 HA -0.01 0.22 0.91 -0.75 4.39 4.76 3ixoA1 THR 12 HB -0.00 -0.05 0.19 -0.04 4.32 4.42 3ixoA1 THR 12 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 3ixoA1 VAL 13 H -0.01 0.74 0.40 -0.55 8.24 8.83 3ixoA1 VAL 13 HA -0.01 0.42 1.22 -0.75 4.13 5.00 3ixoA1 VAL 13 HB -0.01 0.02 -0.14 -0.04 2.12 1.95 3ixoA1 VAL 13 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.61 3ixoA1 VAL 13 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.62 3ixoA1 LYS 14 H -0.01 0.65 0.36 -0.55 8.42 8.86 3ixoA1 LYS 14 HA -0.01 0.31 1.07 -0.75 4.32 4.93 3ixoA1 LYS 14 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 3ixoA1 LYS 14 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 3ixoA1 LYS 14 HG2 -0.01 -0.11 -0.24 -0.04 1.46 1.06 3ixoA1 LYS 14 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.29 3ixoA1 LYS 14 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 3ixoA1 LYS 14 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.52 3ixoA1 LYS 14 HE2 -0.01 -0.13 -0.12 -0.04 2.99 2.69 3ixoA1 LYS 14 HE3 -0.01 0.08 -0.14 -0.04 2.99 2.88 3ixoA1 ILE 15 H -0.02 0.72 0.20 -0.55 8.25 8.60 3ixoA1 ILE 15 HA -0.02 0.17 0.79 -0.75 4.18 4.36 3ixoA1 ILE 15 HB -0.05 0.05 -0.03 -0.04 1.89 1.82 3ixoA1 ILE 15 HG12 -0.05 0.01 -0.05 -0.04 1.49 1.37 3ixoA1 ILE 15 HG13 -0.05 -0.01 -0.17 -0.04 1.21 0.94 3ixoA1 ILE 15 HG23 -0.02 -0.02 -0.37 -0.04 0.93 0.48 3ixoA1 ILE 15 HD13 -0.03 0.02 -0.19 -0.04 0.88 0.64 3ixoA1 GLY 16 H -0.03 0.23 0.15 -0.55 8.43 8.23 3ixoA1 GLY 16 HA2 -0.03 0.03 0.37 -0.51 4.01 3.87 3ixoA1 GLY 16 HA3 -0.06 0.16 0.46 -0.51 4.01 4.06 3ixoA1 GLY 17 H -0.02 0.05 -0.26 -0.55 8.43 7.65 3ixoA1 GLY 17 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 3ixoA1 GLY 17 HA3 -0.01 0.13 0.53 -0.51 4.01 4.14 3ixoA1 GLN 18 H -0.03 0.38 -0.50 -0.55 8.47 7.78 3ixoA1 GLN 18 HA -0.02 0.15 0.86 -0.75 4.36 4.60 3ixoA1 GLN 18 HB2 -0.03 0.08 -0.00 -0.04 2.15 2.15 3ixoA1 GLN 18 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 3ixoA1 GLN 18 HG2 -0.02 -0.03 -0.07 -0.04 2.40 2.24 3ixoA1 GLN 18 HG3 -0.03 0.09 -0.21 -0.04 2.39 2.20 3ixoA1 GLN 18 HE21 -0.05 0.07 0.16 -0.04 6.97 7.10 3ixoA1 GLN 18 HE22 -0.04 0.16 0.12 -0.04 7.69 7.89 3ixoA1 LEU 19 H -0.01 0.17 0.19 -0.55 8.37 8.17 3ixoA1 LEU 19 HA -0.01 0.29 1.06 -0.75 4.35 4.93 3ixoA1 LEU 19 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 3ixoA1 LEU 19 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 3ixoA1 LEU 19 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 3ixoA1 LEU 19 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3ixoA1 LEU 19 HD23 -0.01 0.03 -0.26 -0.04 0.89 0.61 3ixoA1 ARG 20 H -0.01 0.69 0.41 -0.55 8.46 8.99 3ixoA1 ARG 20 HA -0.01 0.13 0.81 -0.75 4.34 4.51 3ixoA1 ARG 20 HB2 -0.02 -0.01 -0.09 -0.04 1.90 1.74 3ixoA1 ARG 20 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 3ixoA1 ARG 20 HG2 -0.02 -0.01 -0.63 -0.04 1.67 0.96 3ixoA1 ARG 20 HG3 -0.03 -0.01 -0.18 -0.04 1.67 1.41 3ixoA1 ARG 20 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.14 3ixoA1 ARG 20 HD3 -0.02 0.06 0.09 -0.04 3.22 3.32 3ixoA1 GLU 21 H -0.01 0.19 0.23 -0.55 8.60 8.46 3ixoA1 GLU 21 HA -0.01 0.30 1.02 -0.75 4.29 4.84 3ixoA1 GLU 21 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.15 3ixoA1 GLU 21 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.92 3ixoA1 GLU 21 HG2 -0.00 0.03 -0.10 -0.04 2.34 2.23 3ixoA1 GLU 21 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 3ixoA1 ALA 22 H -0.01 0.63 0.35 -0.55 8.40 8.82 3ixoA1 ALA 22 HA -0.01 0.17 0.81 -0.75 4.34 4.55 3ixoA1 ALA 22 HB3 -0.01 -0.01 -0.31 -0.04 1.41 1.04 3ixoA1 LEU 23 H -0.01 0.74 0.21 -0.55 8.37 8.77 3ixoA1 LEU 23 HA -0.01 0.27 0.64 -0.75 4.35 4.50 3ixoA1 LEU 23 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 3ixoA1 LEU 23 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.59 3ixoA1 LEU 23 HG -0.02 0.16 -0.15 -0.04 1.64 1.59 3ixoA1 LEU 23 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.60 3ixoA1 LEU 23 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.73 3ixoA1 LEU 24 H -0.01 0.71 0.32 -0.55 8.37 8.84 3ixoA1 LEU 24 HA -0.01 0.01 0.50 -0.75 4.35 4.10 3ixoA1 LEU 24 HB2 -0.01 0.00 0.20 -0.04 1.64 1.79 3ixoA1 LEU 24 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 3ixoA1 LEU 24 HG -0.00 0.11 -0.03 -0.04 1.64 1.67 3ixoA1 LEU 24 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3ixoA1 LEU 24 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 3ixoA1 ASP 25 H -0.01 0.63 0.26 -0.55 8.40 8.74 3ixoA1 ASP 25 HA -0.02 0.15 0.99 -0.75 4.63 4.99 3ixoA1 ASP 25 HB2 -0.02 0.14 -0.16 -0.04 2.71 2.63 3ixoA1 ASP 25 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 3ixoA1 THR 26 H -0.03 0.24 0.06 -0.55 8.28 8.01 3ixoA1 THR 26 HA -0.02 0.11 0.38 -0.75 4.39 4.11 3ixoA1 THR 26 HB -0.02 0.02 0.04 -0.04 4.32 4.32 3ixoA1 THR 26 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 3ixoA1 GLY 27 H -0.03 0.05 -0.35 -0.55 8.43 7.56 3ixoA1 GLY 27 HA2 -0.03 0.15 0.53 -0.51 4.01 4.15 3ixoA1 GLY 27 HA3 -0.03 -0.00 0.27 -0.51 4.01 3.73 3ixoA1 ALA 28 H -0.02 0.45 -0.50 -0.55 8.40 7.78 3ixoA1 ALA 28 HA -0.03 0.14 0.94 -0.75 4.34 4.63 3ixoA1 ALA 28 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 3ixoA1 ASP 29 H -0.02 0.20 0.16 -0.55 8.40 8.19 3ixoA1 ASP 29 HA -0.01 0.11 0.57 -0.75 4.63 4.54 3ixoA1 ASP 29 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 3ixoA1 ASP 29 HB3 -0.00 0.02 0.05 -0.04 2.70 2.73 3ixoA1 ASP 30 H -0.01 0.07 -0.04 -0.55 8.40 7.88 3ixoA1 ASP 30 HA 0.00 0.19 0.84 -0.75 4.63 4.91 3ixoA1 ASP 30 HB2 -0.00 0.03 -0.18 -0.04 2.71 2.52 3ixoA1 ASP 30 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 3ixoA1 THR 31 H 0.01 0.30 0.14 -0.55 8.28 8.18 3ixoA1 THR 31 HA -0.01 0.16 0.83 -0.75 4.39 4.62 3ixoA1 THR 31 HB 0.01 0.13 0.25 -0.04 4.32 4.66 3ixoA1 THR 31 HG23 -0.01 0.06 -0.06 -0.04 1.22 1.18 3ixoA1 VAL 32 H -0.01 0.39 0.26 -0.55 8.24 8.33 3ixoA1 VAL 32 HA -0.01 0.33 1.16 -0.75 4.13 4.86 3ixoA1 VAL 32 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 3ixoA1 VAL 32 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.66 3ixoA1 VAL 32 HG23 -0.01 -0.01 -0.34 -0.04 0.95 0.54 3ixoA1 LEU 33 H -0.02 0.94 0.45 -0.55 8.37 9.19 3ixoA1 LEU 33 HA -0.02 0.02 0.98 -0.75 4.35 4.56 3ixoA1 LEU 33 HB2 -0.05 0.05 0.03 -0.04 1.64 1.63 3ixoA1 LEU 33 HB3 -0.04 0.04 0.00 -0.04 1.64 1.60 3ixoA1 LEU 33 HG -0.03 -0.04 -0.16 -0.04 1.64 1.37 3ixoA1 LEU 33 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 3ixoA1 LEU 33 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.60 3ixoA1 GLU 34 H -0.03 0.03 0.05 -0.55 8.60 8.11 3ixoA1 GLU 34 HA -0.03 0.34 0.49 -0.75 4.29 4.33 3ixoA1 GLU 34 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 3ixoA1 GLU 34 HB3 -0.02 -0.04 -0.07 -0.04 1.99 1.82 3ixoA1 GLU 34 HG2 -0.02 -0.11 -0.04 -0.04 2.34 2.13 3ixoA1 GLU 34 HG3 -0.03 0.17 -0.48 -0.04 2.34 1.95 3ixoA1 GLU 35 H -0.03 0.12 0.08 -0.55 8.60 8.22 3ixoA1 GLU 35 HA -0.05 0.00 0.33 -0.75 4.29 3.82 3ixoA1 GLU 35 HB2 -0.03 0.00 0.11 -0.04 2.09 2.13 3ixoA1 GLU 35 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 3ixoA1 GLU 35 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 3ixoA1 GLU 35 HG3 -0.03 -0.01 -0.18 -0.04 2.34 2.07 3ixoA1 ILE 36 H -0.06 0.24 0.16 -0.55 8.25 8.04 3ixoA1 ILE 36 HA -0.05 0.05 0.57 -0.75 4.18 3.99 3ixoA1 ILE 36 HB -0.06 0.06 -0.24 -0.04 1.89 1.61 3ixoA1 ILE 36 HG12 -0.09 0.15 -0.34 -0.04 1.49 1.18 3ixoA1 ILE 36 HG13 -0.06 -0.05 0.02 -0.04 1.21 1.08 3ixoA1 ILE 36 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.60 3ixoA1 ILE 36 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.63 3ixoA1 ASN 37 H -0.05 0.15 0.08 -0.55 8.53 8.16 3ixoA1 ASN 37 HA -0.06 0.04 0.51 -0.75 4.76 4.50 3ixoA1 ASN 37 HB2 -0.03 -0.03 0.08 -0.04 2.88 2.86 3ixoA1 ASN 37 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 3ixoA1 ASN 37 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 3ixoA1 ASN 37 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 3ixoA1 LEU 38 H -0.14 0.22 0.15 -0.55 8.37 8.06 3ixoA1 LEU 38 HA -0.17 0.22 0.93 -0.75 4.35 4.57 3ixoA1 LEU 38 HB2 -0.42 -0.02 -0.21 -0.04 1.64 0.96 3ixoA1 LEU 38 HB3 -1.02 -0.02 0.02 -0.04 1.64 0.57 3ixoA1 LEU 38 HG -0.58 0.18 -0.13 -0.04 1.64 1.07 3ixoA1 LEU 38 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.73 3ixoA1 LEU 38 HD23 -0.70 -0.03 -0.11 -0.04 0.89 0.02 3ixoA1 PRO 39 HA 0.07 0.03 0.48 -0.51 4.44 4.50 3ixoA1 PRO 39 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 3ixoA1 PRO 39 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3ixoA1 PRO 39 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3ixoA1 PRO 39 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3ixoA1 PRO 39 HD2 -0.10 0.08 0.24 -0.04 3.68 3.85 3ixoA1 PRO 39 HD3 -0.05 0.18 0.12 -0.04 3.65 3.87 3ixoA1 GLY 40 H 0.14 0.05 0.19 -0.55 8.43 8.26 3ixoA1 GLY 40 HA2 0.14 -0.05 0.35 -0.51 4.01 3.93 3ixoA1 GLY 40 HA3 0.22 0.19 0.77 -0.51 4.01 4.69 3ixoA1 LYS 41 H 0.15 0.09 0.18 -0.55 8.42 8.30 3ixoA1 LYS 41 HA 0.07 0.17 0.80 -0.75 4.32 4.60 3ixoA1 LYS 41 HB2 -0.27 -0.01 0.20 -0.04 1.87 1.76 3ixoA1 LYS 41 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.73 3ixoA1 LYS 41 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 3ixoA1 LYS 41 HG3 -0.05 0.06 -0.25 -0.04 1.46 1.18 3ixoA1 LYS 41 HD2 -0.11 0.04 0.02 -0.04 1.69 1.60 3ixoA1 LYS 41 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 3ixoA1 LYS 41 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3ixoA1 LYS 41 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 3ixoA1 TRP 42 H -0.74 0.28 0.24 -0.55 7.97 7.19 3ixoA1 TRP 42 HA -0.24 0.14 0.63 -0.75 4.62 4.40 3ixoA1 TRP 42 HB2 -0.42 -0.16 -0.07 -0.04 3.23 2.54 3ixoA1 TRP 42 HB3 -1.23 0.12 -0.35 -0.04 3.23 1.73 3ixoA1 TRP 42 HD1 -0.32 0.13 -0.60 -0.04 7.22 6.39 3ixoA1 TRP 42 HE1 -0.01 0.07 -0.02 -0.04 10.20 10.20 3ixoA1 TRP 42 HE3 -0.14 -0.06 -0.38 -0.04 7.59 6.97 3ixoA1 TRP 42 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 3ixoA1 TRP 42 HZ3 -0.04 -0.01 -0.03 -0.04 7.13 7.00 3ixoA1 TRP 42 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3ixoA1 LYS 43 H 0.16 0.51 0.29 -0.55 8.42 8.82 3ixoA1 LYS 43 HA -0.11 0.18 0.96 -0.75 4.32 4.59 3ixoA1 LYS 43 HB2 0.04 -0.02 0.18 -0.04 1.87 2.03 3ixoA1 LYS 43 HB3 -0.00 0.05 0.11 -0.04 1.79 1.91 3ixoA1 LYS 43 HG2 -0.07 0.06 -0.07 -0.04 1.46 1.34 3ixoA1 LYS 43 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.21 3ixoA1 LYS 43 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 3ixoA1 LYS 43 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3ixoA1 LYS 43 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3ixoA1 LYS 43 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 3ixoA1 PRO 44 HA 0.34 0.13 0.62 -0.51 4.44 5.03 3ixoA1 PRO 44 HB2 0.09 -0.01 0.07 -0.04 2.28 2.39 3ixoA1 PRO 44 HB3 0.20 0.03 0.12 -0.04 2.02 2.33 3ixoA1 PRO 44 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 3ixoA1 PRO 44 HG3 0.42 0.04 0.06 -0.04 2.03 2.51 3ixoA1 PRO 44 HD2 -0.08 0.10 0.24 -0.04 3.68 3.90 3ixoA1 PRO 44 HD3 -0.32 0.19 0.10 -0.04 3.65 3.57 3ixoA1 LYS 45 H 0.11 0.50 0.38 -0.55 8.42 8.86 3ixoA1 LYS 45 HA 0.07 0.06 0.54 -0.75 4.32 4.23 3ixoA1 LYS 45 HB2 0.07 0.18 -0.17 -0.04 1.87 1.92 3ixoA1 LYS 45 HB3 0.07 -0.04 -0.13 -0.04 1.79 1.65 3ixoA1 LYS 45 HG2 0.06 0.00 -0.28 -0.04 1.46 1.20 3ixoA1 LYS 45 HG3 0.06 -0.00 0.06 -0.04 1.46 1.53 3ixoA1 LYS 45 HD2 0.05 0.02 -0.07 -0.04 1.69 1.65 3ixoA1 LYS 45 HD3 0.05 -0.04 -0.16 -0.04 1.68 1.49 3ixoA1 LYS 45 HE2 0.04 -0.01 -0.15 -0.04 2.99 2.83 3ixoA1 LYS 45 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 3ixoA1 MET 46 H 0.08 0.23 0.16 -0.55 8.47 8.39 3ixoA1 MET 46 HA 0.09 0.30 1.11 -0.75 4.52 5.27 3ixoA1 MET 46 HB2 0.10 -0.03 0.09 -0.04 2.15 2.27 3ixoA1 MET 46 HB3 0.17 0.02 -0.09 -0.04 2.03 2.09 3ixoA1 MET 46 HG2 0.07 0.01 -0.12 -0.04 2.63 2.55 3ixoA1 MET 46 HG3 0.06 -0.07 -0.24 -0.04 2.56 2.26 3ixoA1 MET 46 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 3ixoA1 ILE 47 H 0.08 0.55 0.28 -0.55 8.25 8.62 3ixoA1 ILE 47 HA 0.06 0.19 0.98 -0.75 4.18 4.66 3ixoA1 ILE 47 HB -0.04 0.03 0.04 -0.04 1.89 1.89 3ixoA1 ILE 47 HG12 0.02 0.07 -0.01 -0.04 1.49 1.53 3ixoA1 ILE 47 HG13 -0.03 -0.02 -0.23 -0.04 1.21 0.89 3ixoA1 ILE 47 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.69 3ixoA1 ILE 47 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 3ixoA1 GLY 48 H -0.23 0.15 0.17 -0.55 8.43 7.98 3ixoA1 GLY 48 HA2 -0.67 0.25 0.95 -0.51 4.01 4.03 3ixoA1 GLY 48 HA3 -1.14 0.01 0.26 -0.51 4.01 2.63 3ixoA1 GLY 49 H -0.31 0.44 0.14 -0.55 8.43 8.14 3ixoA1 GLY 49 HA2 -0.13 0.09 0.47 -0.51 4.01 3.93 3ixoA1 GLY 49 HA3 -0.11 0.04 0.34 -0.51 4.01 3.77 3ixoA1 ILE 50 H -0.06 0.16 0.14 -0.55 8.25 7.95 3ixoA1 ILE 50 HA -0.04 0.08 0.75 -0.75 4.18 4.22 3ixoA1 ILE 50 HB -0.04 -0.01 0.16 -0.04 1.89 1.96 3ixoA1 ILE 50 HG12 -0.02 0.00 0.06 -0.04 1.49 1.49 3ixoA1 ILE 50 HG13 -0.03 0.01 0.03 -0.04 1.21 1.17 3ixoA1 ILE 50 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 3ixoA1 ILE 50 HD13 -0.02 0.01 0.01 -0.04 0.88 0.83 3ixoA1 GLY 51 H -0.01 0.14 0.18 -0.55 8.43 8.19 3ixoA1 GLY 51 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 3ixoA1 GLY 51 HA3 -0.00 0.20 0.72 -0.51 4.01 4.42 3ixoA1 GLY 52 H -0.03 0.20 -0.21 -0.55 8.43 7.85 3ixoA1 GLY 52 HA2 0.20 -0.01 0.28 -0.51 4.01 3.97 3ixoA1 GLY 52 HA3 0.12 0.26 0.91 -0.51 4.01 4.79 3ixoA1 PHE 53 H 0.43 0.13 0.14 -0.55 8.34 8.48 3ixoA1 PHE 53 HA 0.00 0.24 0.98 -0.75 4.62 5.09 3ixoA1 PHE 53 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 3ixoA1 PHE 53 HB3 0.00 0.06 -0.11 -0.04 3.06 2.97 3ixoA1 PHE 53 HD2 0.00 -0.05 -0.23 -0.04 7.28 6.96 3ixoA1 PHE 53 HE2 0.00 0.02 -0.07 -0.04 7.38 7.28 3ixoA1 PHE 53 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 3ixoA1 ILE 54 H 0.09 0.67 0.33 -0.55 8.25 8.79 3ixoA1 ILE 54 HA 0.06 0.18 0.91 -0.75 4.18 4.58 3ixoA1 ILE 54 HB 0.02 0.05 -0.01 -0.04 1.89 1.91 3ixoA1 ILE 54 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.40 3ixoA1 ILE 54 HG13 0.02 -0.08 -0.21 -0.04 1.21 0.90 3ixoA1 ILE 54 HG23 0.01 0.01 -0.30 -0.04 0.93 0.61 3ixoA1 ILE 54 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 3ixoA1 LYS 55 H 0.04 0.16 0.18 -0.55 8.42 8.24 3ixoA1 LYS 55 HA 0.06 0.14 0.84 -0.75 4.32 4.60 3ixoA1 LYS 55 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 3ixoA1 LYS 55 HB3 0.04 0.05 0.03 -0.04 1.79 1.88 3ixoA1 LYS 55 HG2 0.05 0.01 -0.03 -0.04 1.46 1.44 3ixoA1 LYS 55 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.41 3ixoA1 LYS 55 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 3ixoA1 LYS 55 HD3 0.05 0.02 -0.01 -0.04 1.68 1.69 3ixoA1 LYS 55 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3ixoA1 LYS 55 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3ixoA1 VAL 56 H 0.04 0.78 0.47 -0.55 8.24 8.98 3ixoA1 VAL 56 HA -0.05 0.23 0.89 -0.75 4.13 4.45 3ixoA1 VAL 56 HB -0.02 -0.01 -0.17 -0.04 2.12 1.89 3ixoA1 VAL 56 HG13 -0.00 -0.03 -0.46 -0.04 0.97 0.44 3ixoA1 VAL 56 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 3ixoA1 LYS 57 H -0.13 0.56 0.34 -0.55 8.42 8.64 3ixoA1 LYS 57 HA -0.15 0.08 0.77 -0.75 4.32 4.26 3ixoA1 LYS 57 HB2 -0.34 -0.00 0.17 -0.04 1.87 1.66 3ixoA1 LYS 57 HB3 -1.43 0.02 -0.04 -0.04 1.79 0.30 3ixoA1 LYS 57 HG2 -1.35 -0.01 -0.08 -0.04 1.46 -0.02 3ixoA1 LYS 57 HG3 -0.51 0.05 0.01 -0.04 1.46 0.97 3ixoA1 LYS 57 HD2 -0.60 0.03 -0.01 -0.04 1.69 1.07 3ixoA1 LYS 57 HD3 -2.30 0.02 -0.05 -0.04 1.68 -0.70 3ixoA1 LYS 57 HE2 -0.68 -0.02 -0.05 -0.04 2.99 2.20 3ixoA1 LYS 57 HE3 -0.34 -0.00 -0.04 -0.04 2.99 2.57 3ixoA1 GLN 58 H 0.18 0.29 0.07 -0.55 8.47 8.46 3ixoA1 GLN 58 HA 0.09 0.27 1.15 -0.75 4.36 5.11 3ixoA1 GLN 58 HB2 0.08 -0.04 -0.04 -0.04 2.15 2.10 3ixoA1 GLN 58 HB3 0.10 0.16 0.30 -0.04 2.02 2.54 3ixoA1 GLN 58 HG2 0.08 -0.01 -0.38 -0.04 2.40 2.04 3ixoA1 GLN 58 HG3 0.07 -0.02 -0.10 -0.04 2.39 2.30 3ixoA1 GLN 58 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 3ixoA1 GLN 58 HE22 0.05 -0.04 -0.14 -0.04 7.69 7.52 3ixoA1 TYR 59 H 0.29 0.60 0.32 -0.55 8.29 8.94 3ixoA1 TYR 59 HA 0.15 0.15 0.91 -0.75 4.56 5.01 3ixoA1 TYR 59 HB2 0.02 -0.05 0.12 -0.04 3.06 3.11 3ixoA1 TYR 59 HB3 0.06 0.10 0.01 -0.04 2.98 3.11 3ixoA1 TYR 59 HD2 0.03 0.07 -0.08 -0.04 7.15 7.13 3ixoA1 TYR 59 HE2 -0.11 0.02 -0.29 -0.04 6.85 6.44 3ixoA1 ASP 60 H 0.15 0.20 0.18 -0.55 8.40 8.38 3ixoA1 ASP 60 HA 0.08 0.09 0.84 -0.75 4.63 4.89 3ixoA1 ASP 60 HB2 0.06 0.04 0.02 -0.04 2.71 2.79 3ixoA1 ASP 60 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 3ixoA1 GLN 61 H 0.05 0.02 -0.10 -0.55 8.47 7.90 3ixoA1 GLN 61 HA 0.03 -0.05 0.27 -0.75 4.36 3.86 3ixoA1 GLN 61 HB2 0.03 -0.03 -0.00 -0.04 2.15 2.11 3ixoA1 GLN 61 HB3 0.04 0.10 -0.14 -0.04 2.02 1.98 3ixoA1 GLN 61 HG2 0.03 0.01 0.09 -0.04 2.40 2.49 3ixoA1 GLN 61 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.31 3ixoA1 GLN 61 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 3ixoA1 GLN 61 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 3ixoA1 ILE 62 H 0.04 0.53 0.09 -0.55 8.25 8.36 3ixoA1 ILE 62 HA 0.02 0.17 0.91 -0.75 4.18 4.53 3ixoA1 ILE 62 HB 0.03 0.10 0.01 -0.04 1.89 1.99 3ixoA1 ILE 62 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.28 3ixoA1 ILE 62 HG13 -0.01 0.00 0.00 -0.04 1.21 1.16 3ixoA1 ILE 62 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.56 3ixoA1 ILE 62 HD13 0.14 0.05 -0.53 -0.04 0.88 0.49 3ixoA1 LEU 63 H 0.00 0.12 0.15 -0.55 8.37 8.10 3ixoA1 LEU 63 HA 0.00 0.16 0.66 -0.75 4.35 4.42 3ixoA1 LEU 63 HB2 0.00 -0.00 0.08 -0.04 1.64 1.68 3ixoA1 LEU 63 HB3 -0.00 -0.07 0.14 -0.04 1.64 1.67 3ixoA1 LEU 63 HG -0.00 0.02 -0.32 -0.04 1.64 1.30 3ixoA1 LEU 63 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 3ixoA1 LEU 63 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.78 3ixoA1 ILE 64 H -0.00 0.63 0.46 -0.55 8.25 8.79 3ixoA1 ILE 64 HA -0.01 0.22 0.90 -0.75 4.18 4.54 3ixoA1 ILE 64 HB -0.00 0.07 -0.25 -0.04 1.89 1.66 3ixoA1 ILE 64 HG12 -0.01 -0.03 -0.16 -0.04 1.49 1.25 3ixoA1 ILE 64 HG13 -0.02 0.05 -0.06 -0.04 1.21 1.14 3ixoA1 ILE 64 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.65 3ixoA1 ILE 64 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 3ixoA1 GLU 65 H -0.01 0.51 0.23 -0.55 8.60 8.79 3ixoA1 GLU 65 HA -0.00 0.38 0.98 -0.75 4.29 4.90 3ixoA1 GLU 65 HB2 -0.01 -0.11 0.17 -0.04 2.09 2.11 3ixoA1 GLU 65 HB3 -0.00 0.13 -0.13 -0.04 1.99 1.94 3ixoA1 GLU 65 HG2 -0.00 0.05 -0.18 -0.04 2.34 2.16 3ixoA1 GLU 65 HG3 -0.00 -0.06 -0.25 -0.04 2.34 1.99 3ixoA1 ILE 66 H -0.00 0.70 0.10 -0.55 8.25 8.50 3ixoA1 ILE 66 HA -0.00 0.14 0.82 -0.75 4.18 4.38 3ixoA1 ILE 66 HB -0.00 0.02 0.07 -0.04 1.89 1.94 3ixoA1 ILE 66 HG12 -0.01 -0.02 -0.25 -0.04 1.49 1.17 3ixoA1 ILE 66 HG13 -0.00 -0.00 -0.28 -0.04 1.21 0.88 3ixoA1 ILE 66 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 3ixoA1 ILE 66 HD13 -0.00 -0.00 -0.21 -0.04 0.88 0.62 3ixoA1 CYS 67 H -0.00 0.56 0.23 -0.55 8.50 8.74 3ixoA1 CYS 67 HA 0.00 0.02 0.36 -0.75 4.58 4.21 3ixoA1 CYS 67 HB2 0.00 -0.01 -0.14 -0.04 2.97 2.78 3ixoA1 CYS 67 HB3 0.00 -0.01 0.38 -0.04 2.97 3.29 3ixoA1 GLY 68 H 0.00 0.13 0.22 -0.55 8.43 8.23 3ixoA1 GLY 68 HA2 0.00 0.14 0.54 -0.51 4.01 4.18 3ixoA1 GLY 68 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 3ixoA1 LYS 69 H 0.00 0.38 -0.16 -0.55 8.42 8.08 3ixoA1 LYS 69 HA 0.00 0.17 1.08 -0.75 4.32 4.82 3ixoA1 LYS 69 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 3ixoA1 LYS 69 HB3 0.00 0.09 0.05 -0.04 1.79 1.89 3ixoA1 LYS 69 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 3ixoA1 LYS 69 HG3 0.00 -0.10 0.06 -0.04 1.46 1.38 3ixoA1 LYS 69 HD2 0.00 0.09 0.07 -0.04 1.69 1.81 3ixoA1 LYS 69 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 3ixoA1 LYS 69 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3ixoA1 LYS 69 HE3 0.00 -0.06 0.01 -0.04 2.99 2.91 3ixoA1 LYS 70 H 0.00 0.12 0.21 -0.55 8.42 8.20 3ixoA1 LYS 70 HA 0.00 0.32 0.94 -0.75 4.32 4.82 3ixoA1 LYS 70 HB2 0.00 -0.03 0.10 -0.04 1.87 1.91 3ixoA1 LYS 70 HB3 0.00 -0.02 0.05 -0.04 1.79 1.77 3ixoA1 LYS 70 HG2 0.00 0.02 -0.09 -0.04 1.46 1.35 3ixoA1 LYS 70 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 3ixoA1 LYS 70 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3ixoA1 LYS 70 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.57 3ixoA1 LYS 70 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 3ixoA1 LYS 70 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3ixoA1 ALA 71 H 0.00 0.62 0.44 -0.55 8.40 8.92 3ixoA1 ALA 71 HA 0.00 0.11 0.70 -0.75 4.34 4.40 3ixoA1 ALA 71 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 3ixoA1 ILE 72 H 0.01 0.25 0.21 -0.55 8.25 8.17 3ixoA1 ILE 72 HA 0.01 0.42 0.97 -0.75 4.18 4.82 3ixoA1 ILE 72 HB 0.01 -0.01 0.07 -0.04 1.89 1.93 3ixoA1 ILE 72 HG12 0.01 0.02 -0.17 -0.04 1.49 1.31 3ixoA1 ILE 72 HG13 0.01 -0.05 -0.29 -0.04 1.21 0.84 3ixoA1 ILE 72 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 3ixoA1 ILE 72 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 3ixoA1 GLY 73 H 0.02 0.41 0.25 -0.55 8.43 8.56 3ixoA1 GLY 73 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 3ixoA1 GLY 73 HA3 0.02 0.18 0.49 -0.51 4.01 4.19 3ixoA1 THR 74 H 0.03 0.14 0.19 -0.55 8.28 8.09 3ixoA1 THR 74 HA 0.07 0.30 0.78 -0.75 4.39 4.78 3ixoA1 THR 74 HB 0.03 -0.06 0.13 -0.04 4.32 4.38 3ixoA1 THR 74 HG23 0.06 0.02 -0.19 -0.04 1.22 1.08 3ixoA1 VAL 75 H 0.10 0.73 0.41 -0.55 8.24 8.93 3ixoA1 VAL 75 HA 0.03 0.11 0.88 -0.75 4.13 4.40 3ixoA1 VAL 75 HB 0.04 0.01 0.03 -0.04 2.12 2.15 3ixoA1 VAL 75 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3ixoA1 VAL 75 HG23 0.00 0.01 -0.26 -0.04 0.95 0.66 3ixoA1 LEU 76 H 0.02 0.56 0.33 -0.55 8.37 8.73 3ixoA1 LEU 76 HA 0.07 0.38 1.11 -0.75 4.35 5.15 3ixoA1 LEU 76 HB2 0.01 0.05 0.19 -0.04 1.64 1.85 3ixoA1 LEU 76 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 3ixoA1 LEU 76 HG 0.04 0.05 -0.16 -0.04 1.64 1.53 3ixoA1 LEU 76 HD13 0.04 -0.01 -0.43 -0.04 0.93 0.49 3ixoA1 LEU 76 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 3ixoA1 VAL 77 H 0.02 0.50 0.32 -0.55 8.24 8.53 3ixoA1 VAL 77 HA -0.03 0.38 1.12 -0.75 4.13 4.84 3ixoA1 VAL 77 HB -0.04 -0.09 0.19 -0.04 2.12 2.14 3ixoA1 VAL 77 HG13 -0.08 0.09 -0.12 -0.04 0.97 0.82 3ixoA1 VAL 77 HG23 -0.09 0.00 -0.17 -0.04 0.95 0.66 3ixoA1 GLY 78 H -0.03 0.74 0.29 -0.55 8.43 8.88 3ixoA1 GLY 78 HA2 -0.05 0.15 0.69 -0.51 4.01 4.30 3ixoA1 GLY 78 HA3 -0.03 0.03 0.29 -0.51 4.01 3.80 3ixoA1 PRO 79 HA -0.02 0.08 0.39 -0.51 4.44 4.38 3ixoA1 PRO 79 HB2 -0.00 0.03 0.12 -0.04 2.28 2.38 3ixoA1 PRO 79 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3ixoA1 PRO 79 HG2 -0.00 0.00 -0.11 -0.04 2.03 1.88 3ixoA1 PRO 79 HG3 0.00 0.00 0.08 -0.04 2.03 2.08 3ixoA1 PRO 79 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 3ixoA1 PRO 79 HD3 -0.02 0.19 0.25 -0.04 3.65 4.04 3ixoA1 THR 80 H -0.02 0.10 -0.91 -0.55 8.28 6.90 3ixoA1 THR 80 HA -0.02 0.01 0.17 -0.75 4.39 3.80 3ixoA1 THR 80 HB -0.02 -0.03 -0.12 -0.04 4.32 4.11 3ixoA1 THR 80 HG23 -0.02 0.07 -0.44 -0.04 1.22 0.79 3ixoA1 SER 81 H -0.02 0.09 0.13 -0.55 8.46 8.12 3ixoA1 SER 81 HA -0.01 0.16 0.61 -0.75 4.49 4.50 3ixoA1 SER 81 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 3ixoA1 SER 81 HB3 -0.01 0.04 0.10 -0.04 3.93 4.01 3ixoA1 VAL 82 H -0.02 0.14 -0.15 -0.55 8.24 7.67 3ixoA1 VAL 82 HA -0.01 0.12 0.53 -0.75 4.13 4.01 3ixoA1 VAL 82 HB -0.01 0.11 -0.12 -0.04 2.12 2.06 3ixoA1 VAL 82 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 3ixoA1 VAL 82 HG23 -0.01 0.07 -0.05 -0.04 0.95 0.92 3ixoA1 ASN 83 H -0.02 0.17 0.17 -0.55 8.53 8.32 3ixoA1 ASN 83 HA -0.02 0.19 0.74 -0.75 4.76 4.92 3ixoA1 ASN 83 HB2 -0.02 0.13 0.34 -0.04 2.88 3.30 3ixoA1 ASN 83 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 3ixoA1 ASN 83 HD21 -0.02 -0.00 0.07 -0.04 7.03 7.04 3ixoA1 ASN 83 HD22 -0.02 0.33 0.23 -0.04 7.74 8.25 3ixoA1 ILE 84 H -0.02 0.59 0.32 -0.55 8.25 8.59 3ixoA1 ILE 84 HA -0.02 0.24 1.01 -0.75 4.18 4.66 3ixoA1 ILE 84 HB -0.02 -0.03 0.20 -0.04 1.89 2.00 3ixoA1 ILE 84 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 3ixoA1 ILE 84 HG13 -0.02 0.09 -0.47 -0.04 1.21 0.77 3ixoA1 ILE 84 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.65 3ixoA1 ILE 84 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 3ixoA1 ILE 85 H -0.01 0.69 0.12 -0.55 8.25 8.50 3ixoA1 ILE 85 HA -0.01 0.08 0.80 -0.75 4.18 4.30 3ixoA1 ILE 85 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 3ixoA1 ILE 85 HG12 -0.01 -0.04 -0.43 -0.04 1.49 0.98 3ixoA1 ILE 85 HG13 -0.01 0.04 -0.25 -0.04 1.21 0.95 3ixoA1 ILE 85 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 3ixoA1 ILE 85 HD13 -0.01 0.03 -0.34 -0.04 0.88 0.52 3ixoA1 GLY 86 H -0.01 0.06 -0.16 -0.55 8.43 7.77 3ixoA1 GLY 86 HA2 -0.01 0.31 0.57 -0.51 4.01 4.37 3ixoA1 GLY 86 HA3 -0.01 0.16 -0.13 -0.51 4.01 3.53 3ixoA1 ARG 87 H -0.01 0.90 0.28 -0.55 8.46 9.08 3ixoA1 ARG 87 HA -0.00 -0.03 0.34 -0.75 4.34 3.90 3ixoA1 ARG 87 HB2 -0.00 0.02 0.22 -0.04 1.90 2.10 3ixoA1 ARG 87 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.81 3ixoA1 ARG 87 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 3ixoA1 ARG 87 HG3 -0.01 0.19 0.12 -0.04 1.67 1.93 3ixoA1 ARG 87 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.16 3ixoA1 ARG 87 HD3 -0.01 0.09 0.05 -0.04 3.22 3.31 3ixoA1 ASN 88 H 0.00 0.31 -0.30 -0.55 8.53 7.99 3ixoA1 ASN 88 HA 0.01 0.06 0.37 -0.75 4.76 4.44 3ixoA1 ASN 88 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 3ixoA1 ASN 88 HB3 0.01 0.11 0.18 -0.04 2.79 3.06 3ixoA1 ASN 88 HD21 0.01 0.26 0.05 -0.04 7.03 7.31 3ixoA1 ASN 88 HD22 0.02 -0.14 -0.02 -0.04 7.74 7.56 3ixoA1 MET 89 H 0.00 0.35 -0.44 -0.55 8.47 7.83 3ixoA1 MET 89 HA 0.00 0.19 0.76 -0.75 4.52 4.72 3ixoA1 MET 89 HB2 -0.00 0.02 -0.07 -0.04 2.15 2.06 3ixoA1 MET 89 HB3 0.00 0.01 -0.16 -0.04 2.03 1.84 3ixoA1 MET 89 HG2 0.01 -0.08 -0.23 -0.04 2.63 2.28 3ixoA1 MET 89 HG3 0.00 -0.02 -0.14 -0.04 2.56 2.36 3ixoA1 MET 89 HE3 0.01 0.02 -0.34 -0.04 2.10 1.75 3ixoA1 LEU 90 H -0.00 0.51 -0.03 -0.55 8.37 8.31 3ixoA1 LEU 90 HA 0.00 0.03 0.26 -0.75 4.35 3.89 3ixoA1 LEU 90 HB2 -0.00 -0.01 -0.04 -0.04 1.64 1.55 3ixoA1 LEU 90 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 3ixoA1 LEU 90 HG -0.00 0.15 -0.34 -0.04 1.64 1.41 3ixoA1 LEU 90 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.60 3ixoA1 LEU 90 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 3ixoA1 THR 91 H 0.00 0.49 -0.18 -0.55 8.28 8.04 3ixoA1 THR 91 HA 0.00 0.09 0.35 -0.75 4.39 4.09 3ixoA1 THR 91 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 3ixoA1 THR 91 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 3ixoA1 GLN 92 H 0.00 0.23 -0.47 -0.55 8.47 7.69 3ixoA1 GLN 92 HA 0.00 0.03 0.40 -0.75 4.36 4.04 3ixoA1 GLN 92 HB2 0.00 0.22 0.11 -0.04 2.15 2.44 3ixoA1 GLN 92 HB3 0.00 -0.02 0.16 -0.04 2.02 2.13 3ixoA1 GLN 92 HG2 0.01 -0.05 0.09 -0.04 2.40 2.40 3ixoA1 GLN 92 HG3 0.01 0.07 0.09 -0.04 2.39 2.51 3ixoA1 GLN 92 HE21 0.01 0.26 0.00 -0.04 6.97 7.20 3ixoA1 GLN 92 HE22 0.01 0.38 0.25 -0.04 7.69 8.28 3ixoA1 ILE 93 H 0.00 0.38 -0.33 -0.55 8.25 7.75 3ixoA1 ILE 93 HA 0.00 0.19 0.82 -0.75 4.18 4.44 3ixoA1 ILE 93 HB 0.00 -0.04 0.14 -0.04 1.89 1.96 3ixoA1 ILE 93 HG12 0.00 0.13 0.05 -0.04 1.49 1.62 3ixoA1 ILE 93 HG13 0.00 -0.06 -0.10 -0.04 1.21 1.01 3ixoA1 ILE 93 HG23 0.00 0.00 -0.22 -0.04 0.93 0.68 3ixoA1 ILE 93 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 3ixoA1 GLY 94 H 0.00 0.40 -0.32 -0.55 8.43 7.97 3ixoA1 GLY 94 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 3ixoA1 GLY 94 HA3 0.00 -0.02 0.33 -0.51 4.01 3.82 3ixoA1 CYS 95 H 0.00 0.29 -0.31 -0.55 8.50 7.94 3ixoA1 CYS 95 HA 0.01 0.05 0.39 -0.75 4.58 4.28 3ixoA1 CYS 95 HB2 0.00 0.01 0.01 -0.04 2.97 2.95 3ixoA1 CYS 95 HB3 0.00 -0.09 -0.05 -0.04 2.97 2.79 3ixoA1 THR 96 H 0.01 0.21 0.23 -0.55 8.28 8.18 3ixoA1 THR 96 HA 0.01 0.13 0.84 -0.75 4.39 4.62 3ixoA1 THR 96 HB 0.01 0.11 -0.14 -0.04 4.32 4.25 3ixoA1 THR 96 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3ixoA1 LEU 97 H 0.03 0.16 0.16 -0.55 8.37 8.17 3ixoA1 LEU 97 HA 0.04 0.16 0.82 -0.75 4.35 4.61 3ixoA1 LEU 97 HB2 0.06 -0.01 0.11 -0.04 1.64 1.75 3ixoA1 LEU 97 HB3 0.09 0.01 -0.08 -0.04 1.64 1.62 3ixoA1 LEU 97 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 3ixoA1 LEU 97 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3ixoA1 LEU 97 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3ixoA1 ASN 98 H 0.09 0.25 0.17 -0.55 8.53 8.49 3ixoA1 ASN 98 HA 0.09 0.18 0.87 -0.75 4.76 5.14 3ixoA1 ASN 98 HB2 0.04 0.00 -0.09 -0.04 2.88 2.79 3ixoA1 ASN 98 HB3 0.04 -0.02 -0.09 -0.04 2.79 2.68 3ixoA1 ASN 98 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 3ixoA1 ASN 98 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.66 3ixoA1 PHE 99 H -0.10 0.37 0.03 -0.55 8.34 8.09 3ixoA1 PHE 99 HA -0.01 0.15 0.29 -0.75 4.62 4.30 3ixoA1 PHE 99 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 3ixoA1 PHE 99 HB3 -0.03 0.13 -0.19 -0.04 3.06 2.94 3ixoA1 PHE 99 HD2 -0.02 -0.03 -0.16 -0.04 7.28 7.03 3ixoA1 PHE 99 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3ixoA1 PHE 99 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25