============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 65.845 -48.879 -75.225 -99.200 -91.000 PHE 5 1.000 62.260 -57.766 -69.628 -99.200 -91.000 HIS 12 0.900 62.280 -52.235 -66.690 -99.200 -91.000 PHE 35 1.000 63.490 -62.663 -68.014 -99.200 -91.000 PHE 53 1.000 54.500 -63.476 -74.968 -99.200 -91.000 HIS 66 0.900 68.356 -64.076 -55.935 -99.200 -91.000 PHE 77 1.000 46.597 -41.241 -34.535 -99.200 -91.000 HIS 82 0.900 41.248 -45.981 -28.187 -99.200 -91.000 TYR 83 0.840 43.687 -48.669 -35.737 -99.200 -91.000 HIS 89 0.900 56.028 -57.102 -47.398 -99.200 -91.000 TRP 92 1.040 63.106 -62.133 -49.971 -99.200 -91.000 TRP6 92 1.020 65.448 -61.896 -50.093 -99.200 -91.000 PHE 93 1.000 61.968 -56.045 -54.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fikR1 MET 1 HA -0.09 -0.00 0.31 -0.75 4.52 3.99 3fikR1 MET 1 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 3fikR1 MET 1 HB3 0.04 -0.14 0.27 -0.04 2.03 2.16 3fikR1 MET 1 HG2 0.01 0.03 0.18 -0.04 2.63 2.81 3fikR1 MET 1 HG3 -0.01 -0.01 0.12 -0.04 2.56 2.62 3fikR1 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 3fikR1 TYR 2 H 0.14 0.16 0.31 -0.55 8.29 8.36 3fikR1 TYR 2 HA 0.02 0.42 0.99 -0.75 4.56 5.23 3fikR1 TYR 2 HB2 0.01 -0.13 0.01 -0.04 3.06 2.90 3fikR1 TYR 2 HB3 0.00 0.05 -0.15 -0.04 2.98 2.84 3fikR1 TYR 2 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.94 3fikR1 TYR 2 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.65 3fikR1 ALA 3 H 0.20 0.37 0.33 -0.55 8.40 8.76 3fikR1 ALA 3 HA 0.13 0.33 0.79 -0.75 4.34 4.84 3fikR1 ALA 3 HB3 0.11 -0.00 0.02 -0.04 1.41 1.49 3fikR1 VAL 4 H 0.18 0.25 0.23 -0.55 8.24 8.35 3fikR1 VAL 4 HA 0.02 0.37 0.51 -0.75 4.13 4.28 3fikR1 VAL 4 HB 0.07 -0.05 -0.03 -0.04 2.12 2.07 3fikR1 VAL 4 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 3fikR1 VAL 4 HG23 0.01 0.00 -0.24 -0.04 0.95 0.68 3fikR1 PHE 5 H -0.28 0.25 0.28 -0.55 8.34 8.03 3fikR1 PHE 5 HA 0.06 0.11 0.73 -0.75 4.62 4.77 3fikR1 PHE 5 HB2 -0.08 0.09 0.02 -0.04 3.15 3.13 3fikR1 PHE 5 HB3 -0.04 0.08 -0.08 -0.04 3.06 2.98 3fikR1 PHE 5 HD2 -0.35 0.04 -0.38 -0.04 7.28 6.55 3fikR1 PHE 5 HE2 -0.28 0.01 -0.19 -0.04 7.38 6.89 3fikR1 PHE 5 HZ -0.04 0.01 -0.18 -0.04 7.32 7.07 3fikR1 GLN 6 H 0.20 0.16 0.11 -0.55 8.47 8.39 3fikR1 GLN 6 HA 0.01 0.19 0.72 -0.75 4.36 4.52 3fikR1 GLN 6 HB2 0.17 -0.01 0.21 -0.04 2.15 2.47 3fikR1 GLN 6 HB3 0.12 0.09 0.12 -0.04 2.02 2.30 3fikR1 GLN 6 HG2 0.25 -0.11 0.08 -0.04 2.40 2.59 3fikR1 GLN 6 HG3 0.25 0.02 0.06 -0.04 2.39 2.67 3fikR1 GLN 6 HE21 0.06 -0.04 -0.17 -0.04 6.97 6.78 3fikR1 GLN 6 HE22 0.09 0.08 0.05 -0.04 7.69 7.86 3fikR1 SER 7 H -0.10 0.42 0.23 -0.55 8.46 8.45 3fikR1 SER 7 HA 0.06 0.13 0.58 -0.75 4.49 4.51 3fikR1 SER 7 HB2 -0.12 -0.01 -0.25 -0.04 3.95 3.53 3fikR1 SER 7 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 3fikR1 GLY 8 H 0.07 0.18 -0.25 -0.55 8.43 7.88 3fikR1 GLY 8 HA2 0.09 0.07 0.22 -0.51 4.01 3.88 3fikR1 GLY 8 HA3 0.07 0.09 0.79 -0.51 4.01 4.44 3fikR1 GLY 9 H 0.04 0.20 0.08 -0.55 8.43 8.20 3fikR1 GLY 9 HA2 0.04 0.17 0.72 -0.51 4.01 4.43 3fikR1 GLY 9 HA3 0.03 0.02 0.37 -0.51 4.01 3.93 3fikR1 LYS 10 H 0.02 0.19 -0.46 -0.55 8.42 7.62 3fikR1 LYS 10 HA 0.00 0.20 0.73 -0.75 4.32 4.50 3fikR1 LYS 10 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 3fikR1 LYS 10 HB3 0.01 0.07 -0.16 -0.04 1.79 1.67 3fikR1 LYS 10 HG2 0.01 -0.20 -0.21 -0.04 1.46 1.01 3fikR1 LYS 10 HG3 -0.04 0.05 -0.31 -0.04 1.46 1.12 3fikR1 LYS 10 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3fikR1 LYS 10 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 3fikR1 LYS 10 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 3fikR1 LYS 10 HE3 -0.01 0.06 0.04 -0.04 2.99 3.03 3fikR1 GLN 11 H -0.04 0.28 0.18 -0.55 8.47 8.35 3fikR1 GLN 11 HA -0.15 0.13 0.97 -0.75 4.36 4.55 3fikR1 GLN 11 HB2 -0.05 0.02 -0.03 -0.04 2.15 2.05 3fikR1 GLN 11 HB3 -0.12 -0.11 0.04 -0.04 2.02 1.80 3fikR1 GLN 11 HG2 0.03 -0.07 -0.39 -0.04 2.40 1.92 3fikR1 GLN 11 HG3 0.01 -0.03 -0.46 -0.04 2.39 1.86 3fikR1 GLN 11 HE21 0.02 0.04 -0.09 -0.04 6.97 6.90 3fikR1 GLN 11 HE22 0.05 0.00 -0.13 -0.04 7.69 7.57 3fikR1 HIS 12 H -0.51 0.27 0.30 -0.55 8.41 7.93 3fikR1 HIS 12 HA -0.20 0.18 0.80 -0.75 4.63 4.66 3fikR1 HIS 12 HB2 -0.27 0.04 -0.17 -0.04 3.26 2.82 3fikR1 HIS 12 HB3 -0.69 -0.02 -0.10 -0.04 3.20 2.35 3fikR1 HIS 12 HD2 -0.07 0.04 0.15 -0.04 6.97 7.04 3fikR1 HIS 12 HE1 0.04 0.03 -0.04 -0.04 7.75 7.73 3fikR1 ARG 13 H -0.95 0.27 0.16 -0.55 8.46 7.39 3fikR1 ARG 13 HA -0.05 0.45 1.07 -0.75 4.34 5.06 3fikR1 ARG 13 HB2 -0.14 -0.07 -0.04 -0.04 1.90 1.62 3fikR1 ARG 13 HB3 -0.22 -0.03 0.18 -0.04 1.80 1.69 3fikR1 ARG 13 HG2 -0.09 -0.02 -0.19 -0.04 1.67 1.33 3fikR1 ARG 13 HG3 0.02 0.10 -0.07 -0.04 1.67 1.68 3fikR1 ARG 13 HD2 -0.28 -0.01 -0.09 -0.04 3.22 2.80 3fikR1 ARG 13 HD3 -0.11 -0.01 -0.10 -0.04 3.22 2.97 3fikR1 VAL 14 H 0.15 0.33 0.28 -0.55 8.24 8.45 3fikR1 VAL 14 HA 0.06 0.11 0.86 -0.75 4.13 4.40 3fikR1 VAL 14 HB 0.13 -0.08 -0.38 -0.04 2.12 1.75 3fikR1 VAL 14 HG13 0.22 -0.00 -0.17 -0.04 0.97 0.98 3fikR1 VAL 14 HG23 0.13 0.07 0.02 -0.04 0.95 1.12 3fikR1 SER 15 H -0.06 0.11 0.16 -0.55 8.46 8.12 3fikR1 SER 15 HA -0.48 0.50 0.89 -0.75 4.49 4.64 3fikR1 SER 15 HB2 -0.36 0.07 0.18 -0.04 3.95 3.79 3fikR1 SER 15 HB3 -1.03 -0.06 0.05 -0.04 3.93 2.85 3fikR1 GLU 16 H -0.18 0.35 0.20 -0.55 8.60 8.43 3fikR1 GLU 16 HA -0.05 -0.12 0.48 -0.75 4.29 3.84 3fikR1 GLU 16 HB2 -0.07 0.12 0.09 -0.04 2.09 2.18 3fikR1 GLU 16 HB3 -0.07 0.01 0.12 -0.04 1.99 2.01 3fikR1 GLU 16 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.07 3fikR1 GLU 16 HG3 -0.03 -0.18 -0.14 -0.04 2.34 1.94 3fikR1 GLY 17 H -0.02 0.20 0.19 -0.55 8.43 8.25 3fikR1 GLY 17 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 3fikR1 GLY 17 HA3 -0.02 0.01 0.23 -0.51 4.01 3.73 3fikR1 GLN 18 H 0.00 0.20 -0.06 -0.55 8.47 8.07 3fikR1 GLN 18 HA 0.01 0.05 0.82 -0.75 4.36 4.49 3fikR1 GLN 18 HB2 0.04 0.00 0.07 -0.04 2.15 2.22 3fikR1 GLN 18 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 3fikR1 GLN 18 HG2 -0.02 0.12 -0.45 -0.04 2.40 2.01 3fikR1 GLN 18 HG3 -0.00 -0.14 -0.04 -0.04 2.39 2.16 3fikR1 GLN 18 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 3fikR1 GLN 18 HE22 0.03 -0.01 0.02 -0.04 7.69 7.68 3fikR1 THR 19 H 0.03 0.05 0.17 -0.55 8.28 7.97 3fikR1 THR 19 HA 0.04 0.19 0.67 -0.75 4.39 4.53 3fikR1 THR 19 HB 0.03 -0.06 0.11 -0.04 4.32 4.36 3fikR1 THR 19 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.18 3fikR1 VAL 20 H 0.07 0.54 0.36 -0.55 8.24 8.65 3fikR1 VAL 20 HA 0.04 0.14 0.63 -0.75 4.13 4.19 3fikR1 VAL 20 HB 0.15 0.10 -0.08 -0.04 2.12 2.25 3fikR1 VAL 20 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 3fikR1 VAL 20 HG23 -0.11 0.00 -0.07 -0.04 0.95 0.74 3fikR1 ARG 21 H -0.02 0.30 0.14 -0.55 8.46 8.32 3fikR1 ARG 21 HA 0.09 0.14 0.79 -0.75 4.34 4.61 3fikR1 ARG 21 HB2 0.01 0.02 -0.11 -0.04 1.90 1.79 3fikR1 ARG 21 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.70 3fikR1 ARG 21 HG2 -0.22 -0.04 -0.27 -0.04 1.67 1.10 3fikR1 ARG 21 HG3 0.13 0.08 -0.16 -0.04 1.67 1.69 3fikR1 ARG 21 HD2 -0.16 -0.02 -0.15 -0.04 3.22 2.85 3fikR1 ARG 21 HD3 -0.44 -0.02 -0.24 -0.04 3.22 2.48 3fikR1 LEU 22 H 0.17 0.76 0.32 -0.55 8.37 9.08 3fikR1 LEU 22 HA 0.06 0.10 0.75 -0.75 4.35 4.51 3fikR1 LEU 22 HB2 0.09 0.06 0.17 -0.04 1.64 1.92 3fikR1 LEU 22 HB3 0.00 -0.02 -0.08 -0.04 1.64 1.50 3fikR1 LEU 22 HG 0.15 -0.01 -0.14 -0.04 1.64 1.59 3fikR1 LEU 22 HD13 0.22 0.01 -0.21 -0.04 0.93 0.91 3fikR1 LEU 22 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 3fikR1 GLU 23 H 0.14 0.12 0.18 -0.55 8.60 8.50 3fikR1 GLU 23 HA 0.20 0.03 0.65 -0.75 4.29 4.41 3fikR1 GLU 23 HB2 0.10 0.08 0.16 -0.04 2.09 2.39 3fikR1 GLU 23 HB3 0.08 -0.00 0.12 -0.04 1.99 2.15 3fikR1 GLU 23 HG2 0.14 0.01 0.12 -0.04 2.34 2.58 3fikR1 GLU 23 HG3 0.09 0.03 0.18 -0.04 2.34 2.59 3fikR1 LYS 24 H -0.01 0.18 0.21 -0.55 8.42 8.25 3fikR1 LYS 24 HA 0.04 -0.10 0.30 -0.75 4.32 3.81 3fikR1 LYS 24 HB2 -0.05 0.08 -0.14 -0.04 1.87 1.72 3fikR1 LYS 24 HB3 -0.03 -0.01 -0.04 -0.04 1.79 1.66 3fikR1 LYS 24 HG2 -0.14 -0.02 -0.11 -0.04 1.46 1.15 3fikR1 LYS 24 HG3 -0.17 0.07 -0.18 -0.04 1.46 1.14 3fikR1 LYS 24 HD2 -0.16 -0.04 -0.08 -0.04 1.69 1.37 3fikR1 LYS 24 HD3 0.04 -0.12 -0.22 -0.04 1.68 1.34 3fikR1 LYS 24 HE2 -0.98 -0.03 -0.03 -0.04 2.99 1.91 3fikR1 LYS 24 HE3 -0.62 0.02 -0.06 -0.04 2.99 2.28 3fikR1 LEU 25 H -0.04 0.26 0.16 -0.55 8.37 8.20 3fikR1 LEU 25 HA -0.01 0.12 0.56 -0.75 4.35 4.27 3fikR1 LEU 25 HB2 0.06 0.02 -0.03 -0.04 1.64 1.65 3fikR1 LEU 25 HB3 0.02 -0.11 0.11 -0.04 1.64 1.61 3fikR1 LEU 25 HG 0.11 0.21 -0.42 -0.04 1.64 1.50 3fikR1 LEU 25 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.96 3fikR1 LEU 25 HD23 0.08 0.04 0.03 -0.04 0.89 1.00 3fikR1 ASP 26 H -0.04 0.15 0.11 -0.55 8.40 8.08 3fikR1 ASP 26 HA -0.12 0.12 0.38 -0.75 4.63 4.26 3fikR1 ASP 26 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.66 3fikR1 ASP 26 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 3fikR1 ILE 27 H -0.01 -0.02 -0.19 -0.55 8.25 7.48 3fikR1 ILE 27 HA -0.00 0.04 0.47 -0.75 4.18 3.94 3fikR1 ILE 27 HB -0.03 -0.02 0.06 -0.04 1.89 1.85 3fikR1 ILE 27 HG12 -0.01 -0.05 -0.29 -0.04 1.49 1.11 3fikR1 ILE 27 HG13 -0.01 0.15 -0.11 -0.04 1.21 1.20 3fikR1 ILE 27 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3fikR1 ILE 27 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.74 3fikR1 ALA 28 H 0.03 0.10 0.22 -0.55 8.40 8.20 3fikR1 ALA 28 HA 0.29 -0.00 0.48 -0.75 4.34 4.36 3fikR1 ALA 28 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 3fikR1 THR 29 H -0.22 0.05 0.15 -0.55 8.28 7.71 3fikR1 THR 29 HA -0.08 0.17 0.55 -0.75 4.39 4.27 3fikR1 THR 29 HB -0.39 -0.01 0.16 -0.04 4.32 4.04 3fikR1 THR 29 HG23 -0.10 0.00 0.04 -0.04 1.22 1.12 3fikR1 GLY 30 H -0.04 0.40 0.34 -0.55 8.43 8.58 3fikR1 GLY 30 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 3fikR1 GLY 30 HA3 -0.02 0.08 0.53 -0.51 4.01 4.08 3fikR1 GLU 31 H -0.03 0.14 -0.19 -0.55 8.60 7.97 3fikR1 GLU 31 HA -0.02 0.15 0.75 -0.75 4.29 4.41 3fikR1 GLU 31 HB2 -0.02 0.02 -0.13 -0.04 2.09 1.91 3fikR1 GLU 31 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 3fikR1 GLU 31 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 3fikR1 GLU 31 HG3 -0.02 0.11 -0.18 -0.04 2.34 2.21 3fikR1 THR 32 H -0.03 0.15 0.13 -0.55 8.28 7.98 3fikR1 THR 32 HA -0.02 0.18 1.01 -0.75 4.39 4.80 3fikR1 THR 32 HB -0.04 0.04 -0.17 -0.04 4.32 4.11 3fikR1 THR 32 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 3fikR1 VAL 33 H -0.05 0.80 0.18 -0.55 8.24 8.62 3fikR1 VAL 33 HA -0.15 0.04 0.67 -0.75 4.13 3.93 3fikR1 VAL 33 HB -0.07 0.04 -0.21 -0.04 2.12 1.84 3fikR1 VAL 33 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.72 3fikR1 VAL 33 HG23 -0.34 -0.01 -0.16 -0.04 0.95 0.40 3fikR1 GLU 34 H -0.30 0.23 0.14 -0.55 8.60 8.13 3fikR1 GLU 34 HA -0.12 0.24 0.52 -0.75 4.29 4.18 3fikR1 GLU 34 HB2 -0.13 -0.03 0.01 -0.04 2.09 1.91 3fikR1 GLU 34 HB3 -0.08 0.03 -0.11 -0.04 1.99 1.79 3fikR1 GLU 34 HG2 -0.09 -0.02 -0.31 -0.04 2.34 1.89 3fikR1 GLU 34 HG3 -0.06 0.02 -0.10 -0.04 2.34 2.15 3fikR1 PHE 35 H 0.02 0.46 0.21 -0.55 8.34 8.48 3fikR1 PHE 35 HA -0.06 0.14 0.85 -0.75 4.62 4.79 3fikR1 PHE 35 HB2 -0.21 -0.07 0.20 -0.04 3.15 3.03 3fikR1 PHE 35 HB3 -0.06 0.11 0.14 -0.04 3.06 3.21 3fikR1 PHE 35 HD2 -0.07 -0.03 0.00 -0.04 7.28 7.14 3fikR1 PHE 35 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 3fikR1 PHE 35 HZ 0.11 0.01 -0.15 -0.04 7.32 7.24 3fikR1 ALA 36 H -0.04 0.16 0.07 -0.55 8.40 8.04 3fikR1 ALA 36 HA -0.03 0.06 0.41 -0.75 4.34 4.03 3fikR1 ALA 36 HB3 -0.06 0.00 0.12 -0.04 1.41 1.43 3fikR1 GLU 37 H -0.09 -0.02 -0.05 -0.55 8.60 7.89 3fikR1 GLU 37 HA -0.08 0.11 0.46 -0.75 4.29 4.02 3fikR1 GLU 37 HB2 -0.72 0.06 -0.00 -0.04 2.09 1.38 3fikR1 GLU 37 HB3 -0.83 -0.02 0.04 -0.04 1.99 1.14 3fikR1 GLU 37 HG2 -0.60 0.02 0.06 -0.04 2.34 1.78 3fikR1 GLU 37 HG3 -0.14 -0.11 0.14 -0.04 2.34 2.19 3fikR1 VAL 38 H 0.07 0.52 0.45 -0.55 8.24 8.73 3fikR1 VAL 38 HA 0.16 0.15 0.58 -0.75 4.13 4.27 3fikR1 VAL 38 HB 0.12 -0.06 0.32 -0.04 2.12 2.46 3fikR1 VAL 38 HG13 0.03 0.06 -0.26 -0.04 0.97 0.76 3fikR1 VAL 38 HG23 0.08 -0.01 -0.01 -0.04 0.95 0.97 3fikR1 LEU 39 H 0.16 0.35 0.33 -0.55 8.37 8.66 3fikR1 LEU 39 HA 0.16 0.09 0.63 -0.75 4.35 4.47 3fikR1 LEU 39 HB2 0.08 0.07 0.27 -0.04 1.64 2.02 3fikR1 LEU 39 HB3 0.24 -0.10 0.12 -0.04 1.64 1.86 3fikR1 LEU 39 HG 0.11 0.04 -0.10 -0.04 1.64 1.65 3fikR1 LEU 39 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 3fikR1 LEU 39 HD23 0.27 -0.03 -0.29 -0.04 0.89 0.80 3fikR1 MET 40 H 0.10 0.20 0.16 -0.55 8.47 8.38 3fikR1 MET 40 HA 0.05 0.22 0.74 -0.75 4.52 4.78 3fikR1 MET 40 HB2 0.05 0.11 -0.32 -0.04 2.15 1.95 3fikR1 MET 40 HB3 0.08 -0.18 -0.20 -0.04 2.03 1.69 3fikR1 MET 40 HG2 0.03 0.07 -0.05 -0.04 2.63 2.64 3fikR1 MET 40 HG3 0.01 -0.02 -0.15 -0.04 2.56 2.36 3fikR1 MET 40 HE3 -0.08 -0.01 -0.19 -0.04 2.10 1.79 3fikR1 ILE 41 H 0.05 0.38 0.37 -0.55 8.25 8.50 3fikR1 ILE 41 HA 0.07 0.31 0.79 -0.75 4.18 4.60 3fikR1 ILE 41 HB 0.04 -0.30 0.20 -0.04 1.89 1.79 3fikR1 ILE 41 HG12 0.05 -0.06 -0.22 -0.04 1.49 1.21 3fikR1 ILE 41 HG13 0.04 -0.01 -0.08 -0.04 1.21 1.12 3fikR1 ILE 41 HG23 0.04 0.04 -0.16 -0.04 0.93 0.81 3fikR1 ILE 41 HD13 0.04 0.06 0.05 -0.04 0.88 0.99 3fikR1 ALA 42 H 0.13 0.33 0.29 -0.55 8.40 8.59 3fikR1 ALA 42 HA 0.05 0.20 0.69 -0.75 4.34 4.53 3fikR1 ALA 42 HB3 0.10 -0.00 0.07 -0.04 1.41 1.54 3fikR1 ASN 43 H 0.05 -0.04 0.30 -0.55 8.53 8.28 3fikR1 ASN 43 HA 0.07 0.12 0.31 -0.75 4.76 4.51 3fikR1 ASN 43 HB2 0.03 0.01 0.23 -0.04 2.88 3.10 3fikR1 ASN 43 HB3 0.04 0.14 0.21 -0.04 2.79 3.14 3fikR1 ASN 43 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.89 3fikR1 ASN 43 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 3fikR1 GLY 44 H 0.03 -0.00 0.20 -0.55 8.43 8.12 3fikR1 GLY 44 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 3fikR1 GLY 44 HA3 0.02 0.20 0.79 -0.51 4.01 4.51 3fikR1 GLU 45 H 0.03 0.11 -0.03 -0.55 8.60 8.16 3fikR1 GLU 45 HA 0.01 0.21 0.67 -0.75 4.29 4.43 3fikR1 GLU 45 HB2 0.02 0.06 -0.03 -0.04 2.09 2.09 3fikR1 GLU 45 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 3fikR1 GLU 45 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 3fikR1 GLU 45 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.17 3fikR1 GLU 46 H 0.02 0.34 0.13 -0.55 8.60 8.54 3fikR1 GLU 46 HA 0.03 0.22 0.85 -0.75 4.29 4.63 3fikR1 GLU 46 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 3fikR1 GLU 46 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 3fikR1 GLU 46 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 3fikR1 GLU 46 HG3 0.02 0.12 0.16 -0.04 2.34 2.61 3fikR1 VAL 47 H 0.03 0.26 0.27 -0.55 8.24 8.25 3fikR1 VAL 47 HA 0.02 0.21 0.67 -0.75 4.13 4.28 3fikR1 VAL 47 HB 0.03 -0.02 -0.01 -0.04 2.12 2.08 3fikR1 VAL 47 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3fikR1 VAL 47 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.75 3fikR1 LYS 48 H 0.03 0.39 0.19 -0.55 8.42 8.47 3fikR1 LYS 48 HA 0.05 -0.01 0.30 -0.75 4.32 3.91 3fikR1 LYS 48 HB2 0.03 0.16 -0.03 -0.04 1.87 1.99 3fikR1 LYS 48 HB3 0.04 0.11 -0.15 -0.04 1.79 1.74 3fikR1 LYS 48 HG2 0.02 -0.21 -0.50 -0.04 1.46 0.73 3fikR1 LYS 48 HG3 0.01 0.02 -0.36 -0.04 1.46 1.09 3fikR1 LYS 48 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.49 3fikR1 LYS 48 HD3 0.01 0.13 -0.04 -0.04 1.68 1.74 3fikR1 LYS 48 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3fikR1 LYS 48 HE3 0.02 0.00 0.05 -0.04 2.99 3.03 3fikR1 ILE 49 H 0.03 0.38 0.17 -0.55 8.25 8.29 3fikR1 ILE 49 HA 0.01 0.02 0.72 -0.75 4.18 4.18 3fikR1 ILE 49 HB 0.00 0.45 0.13 -0.04 1.89 2.43 3fikR1 ILE 49 HG12 0.03 -0.09 -0.02 -0.04 1.49 1.37 3fikR1 ILE 49 HG13 0.05 0.01 0.21 -0.04 1.21 1.43 3fikR1 ILE 49 HG23 0.00 -0.09 0.13 -0.04 0.93 0.93 3fikR1 ILE 49 HD13 0.05 0.00 0.01 -0.04 0.88 0.89 3fikR1 GLY 50 H -0.01 0.07 0.19 -0.55 8.43 8.14 3fikR1 GLY 50 HA2 -0.02 0.14 0.49 -0.51 4.01 4.11 3fikR1 GLY 50 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 3fikR1 VAL 51 H -0.03 -0.02 -0.06 -0.55 8.24 7.58 3fikR1 VAL 51 HA -0.07 0.12 0.56 -0.75 4.13 3.99 3fikR1 VAL 51 HB -0.06 0.04 0.08 -0.04 2.12 2.14 3fikR1 VAL 51 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 3fikR1 VAL 51 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 3fikR1 PRO 52 HA -0.35 0.02 0.39 -0.51 4.44 3.99 3fikR1 PRO 52 HB2 -0.63 0.00 0.01 -0.04 2.28 1.62 3fikR1 PRO 52 HB3 -1.14 -0.01 0.07 -0.04 2.02 0.90 3fikR1 PRO 52 HG2 -0.21 0.03 0.07 -0.04 2.03 1.87 3fikR1 PRO 52 HG3 -0.25 0.05 0.09 -0.04 2.03 1.88 3fikR1 PRO 52 HD2 -0.13 0.10 0.12 -0.04 3.68 3.73 3fikR1 PRO 52 HD3 -0.12 0.14 0.22 -0.04 3.65 3.85 3fikR1 PHE 53 H -0.31 0.03 0.17 -0.55 8.34 7.68 3fikR1 PHE 53 HA 0.04 0.15 0.62 -0.75 4.62 4.67 3fikR1 PHE 53 HB2 0.04 0.04 -0.04 -0.04 3.15 3.14 3fikR1 PHE 53 HB3 0.05 0.01 0.21 -0.04 3.06 3.29 3fikR1 PHE 53 HD2 0.05 0.07 -0.09 -0.04 7.28 7.26 3fikR1 PHE 53 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 3fikR1 PHE 53 HZ 0.05 0.02 -0.01 -0.04 7.32 7.33 3fikR1 VAL 54 H 0.27 0.36 0.17 -0.55 8.24 8.49 3fikR1 VAL 54 HA 0.10 0.06 0.52 -0.75 4.13 4.06 3fikR1 VAL 54 HB 0.07 0.06 0.08 -0.04 2.12 2.28 3fikR1 VAL 54 HG13 0.09 0.01 -0.23 -0.04 0.97 0.80 3fikR1 VAL 54 HG23 0.05 -0.04 -0.06 -0.04 0.95 0.86 3fikR1 ASP 55 H 0.06 0.12 0.20 -0.55 8.40 8.24 3fikR1 ASP 55 HA 0.04 0.24 0.29 -0.75 4.63 4.45 3fikR1 ASP 55 HB2 0.05 0.01 0.01 -0.04 2.71 2.74 3fikR1 ASP 55 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3fikR1 GLY 56 H 0.04 -0.15 0.01 -0.55 8.43 7.78 3fikR1 GLY 56 HA2 0.02 0.17 0.74 -0.51 4.01 4.43 3fikR1 GLY 56 HA3 0.02 -0.00 0.27 -0.51 4.01 3.80 3fikR1 GLY 57 H 0.04 -0.01 -0.15 -0.55 8.43 7.77 3fikR1 GLY 57 HA2 0.02 0.03 0.60 -0.51 4.01 4.15 3fikR1 GLY 57 HA3 0.03 -0.02 0.18 -0.51 4.01 3.69 3fikR1 VAL 58 H 0.00 0.35 0.23 -0.55 8.24 8.27 3fikR1 VAL 58 HA 0.01 0.43 0.81 -0.75 4.13 4.62 3fikR1 VAL 58 HB -0.01 -0.07 0.02 -0.04 2.12 2.02 3fikR1 VAL 58 HG13 -0.00 0.08 -0.33 -0.04 0.97 0.68 3fikR1 VAL 58 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 3fikR1 ILE 59 H 0.02 0.52 0.18 -0.55 8.25 8.41 3fikR1 ILE 59 HA -0.04 -0.37 0.88 -0.75 4.18 3.89 3fikR1 ILE 59 HB 0.07 0.02 0.26 -0.04 1.89 2.20 3fikR1 ILE 59 HG12 -0.16 0.01 -0.03 -0.04 1.49 1.27 3fikR1 ILE 59 HG13 -0.11 0.11 -0.37 -0.04 1.21 0.80 3fikR1 ILE 59 HG23 -0.15 -0.05 0.05 -0.04 0.93 0.74 3fikR1 ILE 59 HD13 -0.86 0.01 -0.06 -0.04 0.88 -0.07 3fikR1 LYS 60 H -0.01 0.09 0.04 -0.55 8.42 7.98 3fikR1 LYS 60 HA -0.02 0.21 0.81 -0.75 4.32 4.57 3fikR1 LYS 60 HB2 -0.01 0.12 -0.01 -0.04 1.87 1.93 3fikR1 LYS 60 HB3 -0.02 0.04 0.11 -0.04 1.79 1.89 3fikR1 LYS 60 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.34 3fikR1 LYS 60 HG3 -0.01 -0.08 -0.03 -0.04 1.46 1.29 3fikR1 LYS 60 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 3fikR1 LYS 60 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 3fikR1 LYS 60 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 3fikR1 LYS 60 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 3fikR1 ALA 61 H 0.04 0.17 -0.51 -0.55 8.40 7.56 3fikR1 ALA 61 HA 0.01 -0.46 0.18 -0.75 4.34 3.32 3fikR1 ALA 61 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 3fikR1 GLU 62 H 0.02 -0.05 0.19 -0.55 8.60 8.21 3fikR1 GLU 62 HA -0.00 0.31 0.89 -0.75 4.29 4.73 3fikR1 GLU 62 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 3fikR1 GLU 62 HB3 0.01 -0.08 0.09 -0.04 1.99 1.96 3fikR1 GLU 62 HG2 -0.01 0.15 -0.05 -0.04 2.34 2.40 3fikR1 GLU 62 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 3fikR1 VAL 63 H -0.00 0.53 0.23 -0.55 8.24 8.44 3fikR1 VAL 63 HA 0.04 0.15 1.15 -0.75 4.13 4.72 3fikR1 VAL 63 HB 0.05 -0.01 -0.05 -0.04 2.12 2.07 3fikR1 VAL 63 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3fikR1 VAL 63 HG23 -0.01 0.08 -0.18 -0.04 0.95 0.80 3fikR1 VAL 64 H 0.02 0.29 -0.02 -0.55 8.24 7.98 3fikR1 VAL 64 HA -0.02 0.03 0.62 -0.75 4.13 4.01 3fikR1 VAL 64 HB 0.01 0.05 -0.02 -0.04 2.12 2.12 3fikR1 VAL 64 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3fikR1 VAL 64 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 3fikR1 ALA 65 H -0.11 0.09 0.15 -0.55 8.40 7.99 3fikR1 ALA 65 HA -0.20 -0.05 0.39 -0.75 4.34 3.72 3fikR1 ALA 65 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 3fikR1 HIS 66 H 0.07 0.19 0.27 -0.55 8.41 8.39 3fikR1 HIS 66 HA 0.17 0.22 1.05 -0.75 4.63 5.31 3fikR1 HIS 66 HB2 0.11 -0.05 0.07 -0.04 3.26 3.34 3fikR1 HIS 66 HB3 0.18 0.05 0.15 -0.04 3.20 3.54 3fikR1 HIS 66 HD2 -0.09 -0.00 0.01 -0.04 6.97 6.85 3fikR1 HIS 66 HE1 -0.00 0.20 -0.07 -0.04 7.75 7.84 3fikR1 GLY 67 H 0.55 0.64 0.41 -0.55 8.43 9.47 3fikR1 GLY 67 HA2 0.28 0.02 0.40 -0.51 4.01 4.20 3fikR1 GLY 67 HA3 0.19 0.07 0.46 -0.51 4.01 4.22 3fikR1 ARG 68 H -0.03 0.28 0.24 -0.55 8.46 8.40 3fikR1 ARG 68 HA -0.15 0.14 0.98 -0.75 4.34 4.55 3fikR1 ARG 68 HB2 -0.31 0.06 -0.06 -0.04 1.90 1.54 3fikR1 ARG 68 HB3 -0.48 0.06 -0.02 -0.04 1.80 1.33 3fikR1 ARG 68 HG2 -2.39 0.09 -0.05 -0.04 1.67 -0.72 3fikR1 ARG 68 HG3 -1.02 -0.16 -0.22 -0.04 1.67 0.23 3fikR1 ARG 68 HD2 -0.70 -0.06 -0.04 -0.04 3.22 2.37 3fikR1 ARG 68 HD3 -0.47 -0.01 -0.04 -0.04 3.22 2.66 3fikR1 GLY 69 H 0.14 0.42 0.07 -0.55 8.43 8.52 3fikR1 GLY 69 HA2 -0.02 0.07 0.63 -0.51 4.01 4.18 3fikR1 GLY 69 HA3 0.04 0.08 0.40 -0.51 4.01 4.02 3fikR1 GLU 70 H -0.02 0.23 0.24 -0.55 8.60 8.51 3fikR1 GLU 70 HA -0.05 0.11 0.67 -0.75 4.29 4.25 3fikR1 GLU 70 HB2 -0.02 0.01 0.06 -0.04 2.09 2.09 3fikR1 GLU 70 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 3fikR1 GLU 70 HG2 -0.04 0.10 -0.11 -0.04 2.34 2.25 3fikR1 GLU 70 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 3fikR1 LYS 71 H -0.03 0.09 0.06 -0.55 8.42 7.99 3fikR1 LYS 71 HA 0.01 0.19 0.16 -0.75 4.32 3.92 3fikR1 LYS 71 HB2 -0.01 0.04 -0.02 -0.04 1.87 1.84 3fikR1 LYS 71 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.66 3fikR1 LYS 71 HG2 -0.03 -0.05 -0.17 -0.04 1.46 1.17 3fikR1 LYS 71 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 3fikR1 LYS 71 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 3fikR1 LYS 71 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3fikR1 LYS 71 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3fikR1 LYS 71 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 3fikR1 VAL 72 H 0.06 0.01 0.36 -0.55 8.24 8.13 3fikR1 VAL 72 HA 0.01 0.09 0.51 -0.75 4.13 3.99 3fikR1 VAL 72 HB 0.02 0.04 0.05 -0.04 2.12 2.19 3fikR1 VAL 72 HG13 0.05 0.06 0.07 -0.04 0.97 1.10 3fikR1 VAL 72 HG23 0.06 -0.01 0.10 -0.04 0.95 1.06 3fikR1 LYS 73 H 0.01 0.14 0.20 -0.55 8.42 8.20 3fikR1 LYS 73 HA 0.01 0.14 0.65 -0.75 4.32 4.36 3fikR1 LYS 73 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 3fikR1 LYS 73 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 3fikR1 LYS 73 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 3fikR1 LYS 73 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.41 3fikR1 LYS 73 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 3fikR1 LYS 73 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 3fikR1 LYS 73 HE2 0.01 0.12 -0.69 -0.04 2.99 2.38 3fikR1 LYS 73 HE3 0.00 0.19 -0.28 -0.04 2.99 2.86 3fikR1 ILE 74 H 0.01 0.18 0.28 -0.55 8.25 8.17 3fikR1 ILE 74 HA 0.01 0.16 0.68 -0.75 4.18 4.28 3fikR1 ILE 74 HB 0.01 -0.15 0.08 -0.04 1.89 1.79 3fikR1 ILE 74 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 3fikR1 ILE 74 HG13 0.01 0.13 -0.26 -0.04 1.21 1.05 3fikR1 ILE 74 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.66 3fikR1 ILE 74 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 3fikR1 VAL 75 H 0.02 0.35 0.17 -0.55 8.24 8.23 3fikR1 VAL 75 HA 0.02 0.18 0.83 -0.75 4.13 4.40 3fikR1 VAL 75 HB 0.01 -0.01 0.00 -0.04 2.12 2.09 3fikR1 VAL 75 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3fikR1 VAL 75 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.64 3fikR1 LYS 76 H 0.03 0.28 0.05 -0.55 8.42 8.23 3fikR1 LYS 76 HA 0.13 0.14 0.51 -0.75 4.32 4.35 3fikR1 LYS 76 HB2 0.25 -0.03 0.02 -0.04 1.87 2.07 3fikR1 LYS 76 HB3 0.26 0.03 -0.01 -0.04 1.79 2.03 3fikR1 LYS 76 HG2 0.09 0.11 0.07 -0.04 1.46 1.69 3fikR1 LYS 76 HG3 0.08 -0.06 -0.25 -0.04 1.46 1.18 3fikR1 LYS 76 HD2 0.10 0.01 -0.02 -0.04 1.69 1.74 3fikR1 LYS 76 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 3fikR1 LYS 76 HE2 0.12 -0.02 -0.09 -0.04 2.99 2.96 3fikR1 LYS 76 HE3 0.24 -0.00 -0.07 -0.04 2.99 3.12 3fikR1 PHE 77 H 0.27 0.38 0.17 -0.55 8.34 8.61 3fikR1 PHE 77 HA 0.06 0.39 0.90 -0.75 4.62 5.22 3fikR1 PHE 77 HB2 0.00 -0.01 -0.12 -0.04 3.15 2.99 3fikR1 PHE 77 HB3 0.03 -0.02 -0.01 -0.04 3.06 3.01 3fikR1 PHE 77 HD2 0.00 -0.04 -0.17 -0.04 7.28 7.03 3fikR1 PHE 77 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.25 3fikR1 PHE 77 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 3fikR1 ARG 78 H -0.41 0.30 0.11 -0.55 8.46 7.90 3fikR1 ARG 78 HA 0.10 0.15 0.80 -0.75 4.34 4.63 3fikR1 ARG 78 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.88 3fikR1 ARG 78 HB3 -0.06 0.09 0.03 -0.04 1.80 1.83 3fikR1 ARG 78 HG2 0.03 0.08 -0.04 -0.04 1.67 1.69 3fikR1 ARG 78 HG3 0.14 -0.07 -0.48 -0.04 1.67 1.21 3fikR1 ARG 78 HD2 -0.29 -0.01 -0.05 -0.04 3.22 2.83 3fikR1 ARG 78 HD3 -0.12 0.02 -0.04 -0.04 3.22 3.04 3fikR1 ARG 79 H 0.16 0.17 0.07 -0.55 8.46 8.31 3fikR1 ARG 79 HA 0.06 0.02 0.38 -0.75 4.34 4.04 3fikR1 ARG 79 HB2 0.13 -0.02 0.07 -0.04 1.90 2.04 3fikR1 ARG 79 HB3 0.25 0.03 0.09 -0.04 1.80 2.12 3fikR1 ARG 79 HG2 0.08 -0.03 0.06 -0.04 1.67 1.74 3fikR1 ARG 79 HG3 0.04 0.06 -0.26 -0.04 1.67 1.46 3fikR1 ARG 79 HD2 0.04 0.02 -0.03 -0.04 3.22 3.20 3fikR1 ARG 79 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 3fikR1 ARG 80 H 0.03 0.11 0.14 -0.55 8.46 8.19 3fikR1 ARG 80 HA -0.02 0.01 0.33 -0.75 4.34 3.90 3fikR1 ARG 80 HB2 -0.05 0.15 0.28 -0.04 1.90 2.24 3fikR1 ARG 80 HB3 -0.04 -0.00 0.24 -0.04 1.80 1.95 3fikR1 ARG 80 HG2 0.00 -0.06 -0.24 -0.04 1.67 1.34 3fikR1 ARG 80 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 3fikR1 ARG 80 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3fikR1 ARG 80 HD3 -0.00 0.03 0.07 -0.04 3.22 3.27 3fikR1 LYS 81 H -0.23 0.02 -0.25 -0.55 8.42 7.41 3fikR1 LYS 81 HA -0.49 0.21 0.78 -0.75 4.32 4.07 3fikR1 LYS 81 HB2 -0.32 -0.13 0.15 -0.04 1.87 1.52 3fikR1 LYS 81 HB3 -0.59 0.02 0.04 -0.04 1.79 1.22 3fikR1 LYS 81 HG2 -0.16 0.21 -0.45 -0.04 1.46 1.02 3fikR1 LYS 81 HG3 -0.15 -0.05 -0.11 -0.04 1.46 1.11 3fikR1 LYS 81 HD2 -0.11 -0.04 -0.09 -0.04 1.69 1.41 3fikR1 LYS 81 HD3 -0.15 0.17 -0.29 -0.04 1.68 1.37 3fikR1 LYS 81 HE2 -0.06 -0.04 -0.04 -0.04 2.99 2.81 3fikR1 LYS 81 HE3 -0.07 0.15 -0.03 -0.04 2.99 3.00 3fikR1 HIS 82 H -0.33 0.15 0.10 -0.55 8.41 7.79 3fikR1 HIS 82 HA -0.10 0.07 0.61 -0.75 4.63 4.46 3fikR1 HIS 82 HB2 -0.03 0.00 0.14 -0.04 3.26 3.34 3fikR1 HIS 82 HB3 -0.03 0.15 -0.21 -0.04 3.20 3.07 3fikR1 HIS 82 HD2 -0.01 0.04 -0.08 -0.04 6.97 6.87 3fikR1 HIS 82 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 3fikR1 TYR 83 H -0.35 0.26 0.19 -0.55 8.29 7.84 3fikR1 TYR 83 HA -0.00 0.18 0.78 -0.75 4.56 4.76 3fikR1 TYR 83 HB2 -0.06 0.02 0.01 -0.04 3.06 2.99 3fikR1 TYR 83 HB3 -0.23 -0.13 0.19 -0.04 2.98 2.77 3fikR1 TYR 83 HD2 -0.01 -0.08 -0.14 -0.04 7.15 6.87 3fikR1 TYR 83 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.67 3fikR1 ARG 84 H -0.46 0.36 0.29 -0.55 8.46 8.10 3fikR1 ARG 84 HA -0.17 0.20 0.84 -0.75 4.34 4.44 3fikR1 ARG 84 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 3fikR1 ARG 84 HB3 0.05 0.02 -0.10 -0.04 1.80 1.73 3fikR1 ARG 84 HG2 -0.05 -0.01 -0.20 -0.04 1.67 1.37 3fikR1 ARG 84 HG3 -0.07 0.02 -0.14 -0.04 1.67 1.45 3fikR1 ARG 84 HD2 0.05 -0.01 -0.10 -0.04 3.22 3.12 3fikR1 ARG 84 HD3 0.01 0.02 -0.08 -0.04 3.22 3.12 3fikR1 LYS 85 H -0.08 0.42 0.30 -0.55 8.42 8.51 3fikR1 LYS 85 HA -0.09 0.11 0.63 -0.75 4.32 4.22 3fikR1 LYS 85 HB2 -0.04 -0.01 0.04 -0.04 1.87 1.81 3fikR1 LYS 85 HB3 -0.17 0.11 -0.08 -0.04 1.79 1.62 3fikR1 LYS 85 HG2 -0.13 -0.03 -0.06 -0.04 1.46 1.20 3fikR1 LYS 85 HG3 -0.03 0.11 -0.24 -0.04 1.46 1.25 3fikR1 LYS 85 HD2 0.04 0.04 -0.11 -0.04 1.69 1.62 3fikR1 LYS 85 HD3 0.05 -0.05 -0.18 -0.04 1.68 1.46 3fikR1 LYS 85 HE2 0.01 -0.00 -0.26 -0.04 2.99 2.70 3fikR1 LYS 85 HE3 0.01 0.02 -0.16 -0.04 2.99 2.82 3fikR1 GLN 86 H -0.02 0.36 0.14 -0.55 8.47 8.40 3fikR1 GLN 86 HA -0.01 0.19 0.59 -0.75 4.36 4.38 3fikR1 GLN 86 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 3fikR1 GLN 86 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.91 3fikR1 GLN 86 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 3fikR1 GLN 86 HG3 0.00 -0.04 -0.23 -0.04 2.39 2.08 3fikR1 GLN 86 HE21 0.00 0.04 -0.20 -0.04 6.97 6.78 3fikR1 GLN 86 HE22 0.00 -0.08 -0.29 -0.04 7.69 7.28 3fikR1 GLN 87 H 0.01 0.28 0.22 -0.55 8.47 8.44 3fikR1 GLN 87 HA 0.02 0.08 0.59 -0.75 4.36 4.29 3fikR1 GLN 87 HB2 0.01 0.04 -0.08 -0.04 2.15 2.09 3fikR1 GLN 87 HB3 0.01 -0.01 0.02 -0.04 2.02 2.01 3fikR1 GLN 87 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.34 3fikR1 GLN 87 HG3 0.04 0.05 -0.21 -0.04 2.39 2.22 3fikR1 GLN 87 HE21 0.03 -0.04 0.10 -0.04 6.97 7.03 3fikR1 GLN 87 HE22 0.06 0.14 0.08 -0.04 7.69 7.94 3fikR1 GLY 88 H 0.03 0.17 0.16 -0.55 8.43 8.24 3fikR1 GLY 88 HA2 0.03 0.32 0.83 -0.51 4.01 4.69 3fikR1 GLY 88 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 3fikR1 HIS 89 H 0.10 0.07 0.27 -0.55 8.41 8.31 3fikR1 HIS 89 HA -0.02 0.10 0.51 -0.75 4.63 4.46 3fikR1 HIS 89 HB2 0.00 0.08 -0.10 -0.04 3.26 3.20 3fikR1 HIS 89 HB3 0.00 0.01 0.11 -0.04 3.20 3.28 3fikR1 HIS 89 HD2 0.02 0.05 -0.21 -0.04 6.97 6.78 3fikR1 HIS 89 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 3fikR1 ARG 90 H -0.27 0.13 0.09 -0.55 8.46 7.86 3fikR1 ARG 90 HA -0.05 0.29 0.43 -0.75 4.34 4.26 3fikR1 ARG 90 HB2 -0.35 0.11 -0.15 -0.04 1.90 1.46 3fikR1 ARG 90 HB3 -0.21 0.14 -0.28 -0.04 1.80 1.41 3fikR1 ARG 90 HG2 -0.09 -0.16 -0.30 -0.04 1.67 1.07 3fikR1 ARG 90 HG3 -0.12 -0.10 -0.15 -0.04 1.67 1.26 3fikR1 ARG 90 HD2 -0.10 -0.05 -0.03 -0.04 3.22 3.00 3fikR1 ARG 90 HD3 -0.20 0.02 -0.05 -0.04 3.22 2.95 3fikR1 GLN 91 H -0.66 -0.09 0.06 -0.55 8.47 7.23 3fikR1 GLN 91 HA -0.43 0.01 0.32 -0.75 4.36 3.50 3fikR1 GLN 91 HB2 0.07 -0.02 -0.17 -0.04 2.15 1.99 3fikR1 GLN 91 HB3 -0.30 0.13 0.15 -0.04 2.02 1.96 3fikR1 GLN 91 HG2 -0.13 -0.03 0.18 -0.04 2.40 2.38 3fikR1 GLN 91 HG3 0.11 -0.01 0.07 -0.04 2.39 2.53 3fikR1 GLN 91 HE21 0.10 -0.02 0.08 -0.04 6.97 7.09 3fikR1 GLN 91 HE22 -0.22 0.10 0.18 -0.04 7.69 7.71 3fikR1 TRP 92 H -0.61 0.25 0.29 -0.55 7.97 7.36 3fikR1 TRP 92 HA -0.34 0.30 0.99 -0.75 4.62 4.82 3fikR1 TRP 92 HB2 -0.29 -0.09 0.00 -0.04 3.23 2.82 3fikR1 TRP 92 HB3 -0.27 -0.00 0.03 -0.04 3.23 2.95 3fikR1 TRP 92 HD1 -0.15 -0.07 -0.14 -0.04 7.22 6.82 3fikR1 TRP 92 HE1 -0.08 -0.03 -0.06 -0.04 10.20 9.98 3fikR1 TRP 92 HE3 -0.08 -0.02 0.21 -0.04 7.59 7.66 3fikR1 TRP 92 HZ2 -0.03 -0.03 -0.04 -0.04 7.44 7.30 3fikR1 TRP 92 HZ3 0.06 -0.05 -0.15 -0.04 7.13 6.95 3fikR1 TRP 92 HH2 0.01 -0.01 -0.07 -0.04 7.19 7.08 3fikR1 PHE 93 H 0.43 0.45 0.33 -0.55 8.34 9.00 3fikR1 PHE 93 HA 0.15 0.05 0.87 -0.75 4.62 4.94 3fikR1 PHE 93 HB2 0.13 -0.01 -0.14 -0.04 3.15 3.08 3fikR1 PHE 93 HB3 0.10 0.14 -0.07 -0.04 3.06 3.18 3fikR1 PHE 93 HD2 0.02 0.02 -0.28 -0.04 7.28 7.00 3fikR1 PHE 93 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 3fikR1 PHE 93 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 3fikR1 THR 94 H 0.21 0.25 0.03 -0.55 8.28 8.22 3fikR1 THR 94 HA 0.43 0.12 0.78 -0.75 4.39 4.96 3fikR1 THR 94 HB 0.18 0.04 -0.06 -0.04 4.32 4.43 3fikR1 THR 94 HG23 0.26 0.03 -0.10 -0.04 1.22 1.36 3fikR1 ASP 95 H 0.20 0.47 0.20 -0.55 8.40 8.72 3fikR1 ASP 95 HA 0.14 0.13 1.06 -0.75 4.63 5.20 3fikR1 ASP 95 HB2 0.09 0.26 0.09 -0.04 2.71 3.11 3fikR1 ASP 95 HB3 0.08 0.13 0.15 -0.04 2.70 3.02 3fikR1 VAL 96 H 0.11 0.45 0.26 -0.55 8.24 8.51 3fikR1 VAL 96 HA 0.08 0.08 0.98 -0.75 4.13 4.51 3fikR1 VAL 96 HB 0.13 -0.11 -0.00 -0.04 2.12 2.09 3fikR1 VAL 96 HG13 0.19 -0.01 -0.34 -0.04 0.97 0.78 3fikR1 VAL 96 HG23 0.15 0.01 -0.14 -0.04 0.95 0.93 3fikR1 LYS 97 H 0.04 0.58 0.31 -0.55 8.42 8.80 3fikR1 LYS 97 HA 0.03 0.10 0.31 -0.75 4.32 4.01 3fikR1 LYS 97 HB2 0.02 -0.01 0.00 -0.04 1.87 1.84 3fikR1 LYS 97 HB3 0.02 -0.25 0.02 -0.04 1.79 1.54 3fikR1 LYS 97 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.25 3fikR1 LYS 97 HG3 0.01 0.22 -0.42 -0.04 1.46 1.23 3fikR1 LYS 97 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 3fikR1 LYS 97 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.56 3fikR1 LYS 97 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 3fikR1 LYS 97 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.89 3fikR1 ILE 98 H 0.04 -0.07 -0.05 -0.55 8.25 7.62 3fikR1 ILE 98 HA 0.00 -0.15 0.36 -0.75 4.18 3.64 3fikR1 ILE 98 HB 0.01 0.12 0.40 -0.04 1.89 2.38 3fikR1 ILE 98 HG12 0.05 0.01 -0.57 -0.04 1.49 0.94 3fikR1 ILE 98 HG13 0.07 0.19 -0.05 -0.04 1.21 1.37 3fikR1 ILE 98 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.71 3fikR1 ILE 98 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 3fikR1 THR 99 H -0.00 0.01 0.09 -0.55 8.28 7.83 3fikR1 THR 99 HA -0.01 0.30 0.73 -0.75 4.39 4.65 3fikR1 THR 99 HB -0.01 0.08 0.17 -0.04 4.32 4.52 3fikR1 THR 99 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 3fikR1 GLY 100 H -0.02 -0.03 -0.07 -0.55 8.43 7.76 3fikR1 GLY 100 HA2 -0.02 0.16 0.51 -0.51 4.01 4.15 3fikR1 GLY 100 HA3 -0.03 -0.18 0.42 -0.51 4.01 3.71 3fikR1 ILE 101 H -0.04 0.10 0.35 -0.55 8.25 8.11 3fikR1 ILE 101 HA -0.02 0.13 0.30 -0.75 4.18 3.83 3fikR1 ILE 101 HB -0.05 0.20 0.04 -0.04 1.89 2.04 3fikR1 ILE 101 HG12 -0.07 -0.01 -0.07 -0.04 1.49 1.30 3fikR1 ILE 101 HG13 -0.07 -0.32 -0.50 -0.04 1.21 0.28 3fikR1 ILE 101 HG23 -0.01 0.04 -0.29 -0.04 0.93 0.62 3fikR1 ILE 101 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 3fikR1 SER 102 H -0.02 0.04 -0.03 -0.55 8.46 7.90 3fikR1 SER 102 HA -0.01 0.21 0.80 -0.75 4.49 4.74 3fikR1 SER 102 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 3fikR1 SER 102 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 3fikR1 ALA 103 H 0.00 0.19 0.03 -0.55 8.40 8.07 3fikR1 ALA 103 HA 0.01 0.14 0.45 -0.75 4.34 4.19 3fikR1 ALA 103 HB3 0.01 0.03 -0.10 -0.04 1.41 1.31