============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 28 0.900 21.049 19.975 -37.521 -99.200 -91.000 TYR 31 0.840 26.391 31.341 -37.330 -99.200 -91.000 PHE 78 1.000 23.466 47.546 -33.536 -99.200 -91.000 PHE 99 1.000 11.049 53.649 -26.408 -99.200 -91.000 PHE 111 1.000 9.448 42.081 -41.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fikK1 ILE 1 HA 0.08 -0.44 0.24 -0.75 4.18 3.32 3fikK1 ILE 1 HB 0.06 0.07 -0.04 -0.04 1.89 1.94 3fikK1 ILE 1 HG12 0.06 -0.12 0.12 -0.04 1.49 1.51 3fikK1 ILE 1 HG13 0.08 0.10 0.05 -0.04 1.21 1.39 3fikK1 ILE 1 HG23 0.14 -0.01 0.08 -0.04 0.93 1.09 3fikK1 ILE 1 HD13 0.07 -0.02 0.08 -0.04 0.88 0.97 3fikK1 GLN 2 H 0.06 -0.10 -0.21 -0.55 8.47 7.67 3fikK1 GLN 2 HA 0.01 -0.07 0.12 -0.75 4.36 3.67 3fikK1 GLN 2 HB2 0.02 0.15 0.02 -0.04 2.15 2.30 3fikK1 GLN 2 HB3 0.01 0.24 -0.01 -0.04 2.02 2.21 3fikK1 GLN 2 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 3fikK1 GLN 2 HG3 -0.01 -0.05 -0.00 -0.04 2.39 2.29 3fikK1 GLN 2 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3fikK1 GLN 2 HE22 -0.03 -0.04 0.03 -0.04 7.69 7.62 3fikK1 GLU 3 H 0.00 0.05 -0.01 -0.55 8.60 8.09 3fikK1 GLU 3 HA 0.01 0.16 0.49 -0.75 4.29 4.19 3fikK1 GLU 3 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.04 3fikK1 GLU 3 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.89 3fikK1 GLU 3 HG2 -0.00 0.03 -0.25 -0.04 2.34 2.07 3fikK1 GLU 3 HG3 -0.00 -0.09 -0.23 -0.04 2.34 1.98 3fikK1 GLN 4 H 0.00 0.18 0.00 -0.55 8.47 8.10 3fikK1 GLN 4 HA 0.00 0.15 0.37 -0.75 4.36 4.12 3fikK1 GLN 4 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 3fikK1 GLN 4 HB3 0.00 0.01 0.34 -0.04 2.02 2.33 3fikK1 GLN 4 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 3fikK1 GLN 4 HG3 0.00 0.04 0.06 -0.04 2.39 2.44 3fikK1 GLN 4 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 3fikK1 GLN 4 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 3fikK1 THR 5 H 0.00 0.02 0.01 -0.55 8.28 7.76 3fikK1 THR 5 HA 0.01 -0.03 0.31 -0.75 4.39 3.92 3fikK1 THR 5 HB 0.01 0.13 0.09 -0.04 4.32 4.51 3fikK1 THR 5 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 3fikK1 MET 6 H 0.01 0.29 0.07 -0.55 8.47 8.28 3fikK1 MET 6 HA 0.00 0.15 0.59 -0.75 4.52 4.51 3fikK1 MET 6 HB2 0.00 0.02 0.10 -0.04 2.15 2.22 3fikK1 MET 6 HB3 0.00 -0.05 -0.00 -0.04 2.03 1.94 3fikK1 MET 6 HG2 0.00 -0.06 -0.13 -0.04 2.63 2.40 3fikK1 MET 6 HG3 0.00 0.01 -0.05 -0.04 2.56 2.48 3fikK1 MET 6 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 3fikK1 LEU 7 H -0.00 0.03 0.22 -0.55 8.37 8.07 3fikK1 LEU 7 HA 0.00 0.16 0.45 -0.75 4.35 4.20 3fikK1 LEU 7 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 3fikK1 LEU 7 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 3fikK1 LEU 7 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 3fikK1 LEU 7 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3fikK1 LEU 7 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 3fikK1 ASN 8 H -0.01 0.28 0.01 -0.55 8.53 8.27 3fikK1 ASN 8 HA -0.00 0.21 0.70 -0.75 4.76 4.91 3fikK1 ASN 8 HB2 -0.00 -0.15 -0.12 -0.04 2.88 2.57 3fikK1 ASN 8 HB3 0.00 0.15 -0.07 -0.04 2.79 2.83 3fikK1 ASN 8 HD21 0.01 0.11 -0.05 -0.04 7.03 7.06 3fikK1 ASN 8 HD22 0.01 -0.30 -0.02 -0.04 7.74 7.38 3fikK1 VAL 9 H 0.00 0.12 0.05 -0.55 8.24 7.86 3fikK1 VAL 9 HA -0.00 0.17 1.03 -0.75 4.13 4.57 3fikK1 VAL 9 HB 0.02 0.12 -0.06 -0.04 2.12 2.16 3fikK1 VAL 9 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 3fikK1 VAL 9 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3fikK1 ALA 10 H -0.00 0.65 0.28 -0.55 8.40 8.78 3fikK1 ALA 10 HA 0.06 0.17 0.92 -0.75 4.34 4.74 3fikK1 ALA 10 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 3fikK1 ASP 11 H 0.01 0.04 0.21 -0.55 8.40 8.11 3fikK1 ASP 11 HA 0.02 0.31 0.60 -0.75 4.63 4.81 3fikK1 ASP 11 HB2 -0.01 -0.09 0.28 -0.04 2.71 2.85 3fikK1 ASP 11 HB3 -0.03 0.07 0.20 -0.04 2.70 2.90 3fikK1 ASN 12 H 0.05 0.16 0.30 -0.55 8.53 8.49 3fikK1 ASN 12 HA 0.14 0.22 0.52 -0.75 4.76 4.88 3fikK1 ASN 12 HB2 0.12 0.05 0.21 -0.04 2.88 3.23 3fikK1 ASN 12 HB3 0.28 0.07 0.12 -0.04 2.79 3.22 3fikK1 ASN 12 HD21 0.00 -0.02 0.12 -0.04 7.03 7.09 3fikK1 ASN 12 HD22 0.06 0.10 0.09 -0.04 7.74 7.95 3fikK1 SER 13 H 0.03 -0.00 -0.38 -0.55 8.46 7.56 3fikK1 SER 13 HA 0.02 0.17 0.07 -0.75 4.49 3.99 3fikK1 SER 13 HB2 0.00 -0.05 -0.11 -0.04 3.95 3.75 3fikK1 SER 13 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 3fikK1 GLY 14 H 0.02 0.10 -0.20 -0.55 8.43 7.80 3fikK1 GLY 14 HA2 0.01 0.14 0.55 -0.51 4.01 4.20 3fikK1 GLY 14 HA3 0.00 0.04 0.51 -0.51 4.01 4.05 3fikK1 ALA 15 H 0.00 0.43 0.06 -0.55 8.40 8.35 3fikK1 ALA 15 HA -0.00 0.08 0.46 -0.75 4.34 4.13 3fikK1 ALA 15 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.26 3fikK1 ARG 16 H -0.01 0.08 0.11 -0.55 8.46 8.09 3fikK1 ARG 16 HA -0.01 0.04 0.28 -0.75 4.34 3.90 3fikK1 ARG 16 HB2 -0.00 0.13 -0.11 -0.04 1.90 1.87 3fikK1 ARG 16 HB3 -0.01 -0.11 0.17 -0.04 1.80 1.82 3fikK1 ARG 16 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 3fikK1 ARG 16 HG3 -0.01 -0.09 -0.22 -0.04 1.67 1.31 3fikK1 ARG 16 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3fikK1 ARG 16 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 3fikK1 ARG 17 H -0.00 0.06 0.12 -0.55 8.46 8.09 3fikK1 ARG 17 HA -0.00 0.26 0.28 -0.75 4.34 4.12 3fikK1 ARG 17 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 3fikK1 ARG 17 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 3fikK1 ARG 17 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.66 3fikK1 ARG 17 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.67 3fikK1 ARG 17 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3fikK1 ARG 17 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 3fikK1 VAL 18 H -0.00 0.13 0.23 -0.55 8.24 8.04 3fikK1 VAL 18 HA -0.00 0.07 0.85 -0.75 4.13 4.29 3fikK1 VAL 18 HB -0.01 -0.04 -0.10 -0.04 2.12 1.94 3fikK1 VAL 18 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 3fikK1 VAL 18 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 3fikK1 MET 19 H -0.00 0.57 0.22 -0.55 8.47 8.71 3fikK1 MET 19 HA -0.00 0.30 0.42 -0.75 4.52 4.49 3fikK1 MET 19 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 3fikK1 MET 19 HB3 -0.00 0.10 0.05 -0.04 2.03 2.13 3fikK1 MET 19 HG2 -0.00 -0.01 -0.05 -0.04 2.63 2.53 3fikK1 MET 19 HG3 -0.00 -0.03 -0.14 -0.04 2.56 2.35 3fikK1 MET 19 HE3 -0.00 -0.00 -0.10 -0.04 2.10 1.96 3fikK1 CYS 20 H 0.00 0.49 0.20 -0.55 8.50 8.64 3fikK1 CYS 20 HA -0.00 0.10 0.82 -0.75 4.58 4.75 3fikK1 CYS 20 HB2 0.00 0.08 0.13 -0.04 2.97 3.14 3fikK1 CYS 20 HB3 0.00 0.04 0.18 -0.04 2.97 3.15 3fikK1 ILE 21 H -0.00 0.38 0.30 -0.55 8.25 8.37 3fikK1 ILE 21 HA -0.00 0.20 1.05 -0.75 4.18 4.68 3fikK1 ILE 21 HB -0.00 -0.03 0.11 -0.04 1.89 1.93 3fikK1 ILE 21 HG12 -0.00 0.02 -0.31 -0.04 1.49 1.16 3fikK1 ILE 21 HG13 -0.00 0.03 -0.29 -0.04 1.21 0.90 3fikK1 ILE 21 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.67 3fikK1 ILE 21 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.66 3fikK1 LYS 22 H -0.00 0.14 0.16 -0.55 8.42 8.16 3fikK1 LYS 22 HA -0.01 0.04 0.48 -0.75 4.32 4.07 3fikK1 LYS 22 HB2 -0.01 0.18 -0.05 -0.04 1.87 1.95 3fikK1 LYS 22 HB3 -0.00 -0.10 0.02 -0.04 1.79 1.67 3fikK1 LYS 22 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 3fikK1 LYS 22 HG3 -0.01 0.04 -0.30 -0.04 1.46 1.14 3fikK1 LYS 22 HD2 -0.03 0.07 0.08 -0.04 1.69 1.77 3fikK1 LYS 22 HD3 -0.02 -0.09 0.15 -0.04 1.68 1.68 3fikK1 LYS 22 HE2 -0.02 0.12 0.15 -0.04 2.99 3.20 3fikK1 LYS 22 HE3 -0.02 -0.03 0.06 -0.04 2.99 2.96 3fikK1 VAL 23 H -0.01 0.12 0.12 -0.55 8.24 7.93 3fikK1 VAL 23 HA 0.01 0.16 0.91 -0.75 4.13 4.45 3fikK1 VAL 23 HB 0.02 0.12 0.01 -0.04 2.12 2.22 3fikK1 VAL 23 HG13 0.02 0.02 0.02 -0.04 0.97 0.98 3fikK1 VAL 23 HG23 -0.01 -0.01 0.09 -0.04 0.95 0.97 3fikK1 LEU 24 H 0.01 0.25 0.19 -0.55 8.37 8.28 3fikK1 LEU 24 HA -0.00 0.09 0.57 -0.75 4.35 4.25 3fikK1 LEU 24 HB2 0.02 0.22 0.13 -0.04 1.64 1.97 3fikK1 LEU 24 HB3 0.01 -0.09 0.13 -0.04 1.64 1.66 3fikK1 LEU 24 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 3fikK1 LEU 24 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 3fikK1 LEU 24 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 3fikK1 GLY 25 H 0.01 0.14 0.17 -0.55 8.43 8.19 3fikK1 GLY 25 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 3fikK1 GLY 25 HA3 0.02 0.11 0.50 -0.51 4.01 4.12 3fikK1 GLY 26 H -0.00 0.24 -0.38 -0.55 8.43 7.73 3fikK1 GLY 26 HA2 -0.01 -0.00 0.18 -0.51 4.01 3.67 3fikK1 GLY 26 HA3 0.01 0.14 0.71 -0.51 4.01 4.35 3fikK1 SER 27 H -0.04 0.39 0.22 -0.55 8.46 8.48 3fikK1 SER 27 HA -0.14 0.18 0.72 -0.75 4.49 4.49 3fikK1 SER 27 HB2 -0.58 -0.00 -0.01 -0.04 3.95 3.32 3fikK1 SER 27 HB3 -0.69 -0.04 0.17 -0.04 3.93 3.32 3fikK1 HIS 28 H -0.18 0.20 0.19 -0.55 8.41 8.08 3fikK1 HIS 28 HA -0.02 0.05 0.29 -0.75 4.63 4.20 3fikK1 HIS 28 HB2 -0.01 0.11 0.01 -0.04 3.26 3.34 3fikK1 HIS 28 HB3 -0.02 0.01 0.11 -0.04 3.20 3.25 3fikK1 HIS 28 HD2 0.00 0.09 -0.17 -0.04 6.97 6.85 3fikK1 HIS 28 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 3fikK1 ARG 29 H -0.01 0.02 -0.30 -0.55 8.46 7.61 3fikK1 ARG 29 HA -0.03 0.12 0.71 -0.75 4.34 4.39 3fikK1 ARG 29 HB2 0.02 0.11 0.05 -0.04 1.90 2.04 3fikK1 ARG 29 HB3 0.08 -0.06 0.07 -0.04 1.80 1.85 3fikK1 ARG 29 HG2 0.06 0.06 -0.18 -0.04 1.67 1.57 3fikK1 ARG 29 HG3 0.01 -0.11 -0.39 -0.04 1.67 1.14 3fikK1 ARG 29 HD2 0.05 0.02 -0.30 -0.04 3.22 2.94 3fikK1 ARG 29 HD3 0.04 0.06 -0.26 -0.04 3.22 3.02 3fikK1 ARG 30 H -0.38 0.23 0.13 -0.55 8.46 7.89 3fikK1 ARG 30 HA -0.12 0.16 0.75 -0.75 4.34 4.37 3fikK1 ARG 30 HB2 -0.18 0.01 0.16 -0.04 1.90 1.85 3fikK1 ARG 30 HB3 -0.19 0.04 0.06 -0.04 1.80 1.67 3fikK1 ARG 30 HG2 -1.11 -0.05 0.02 -0.04 1.67 0.50 3fikK1 ARG 30 HG3 -0.64 -0.01 -0.05 -0.04 1.67 0.93 3fikK1 ARG 30 HD2 -0.30 0.00 0.01 -0.04 3.22 2.89 3fikK1 ARG 30 HD3 -0.18 0.01 0.02 -0.04 3.22 3.03 3fikK1 TYR 31 H -0.07 0.13 -0.40 -0.55 8.29 7.40 3fikK1 TYR 31 HA 0.01 0.14 0.79 -0.75 4.56 4.75 3fikK1 TYR 31 HB2 0.01 0.03 -0.00 -0.04 3.06 3.06 3fikK1 TYR 31 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.90 3fikK1 TYR 31 HD2 0.02 0.07 -0.08 -0.04 7.15 7.12 3fikK1 TYR 31 HE2 0.02 0.04 -0.03 -0.04 6.85 6.83 3fikK1 ALA 32 H 0.14 0.06 0.18 -0.55 8.40 8.24 3fikK1 ALA 32 HA 0.06 0.15 0.50 -0.75 4.34 4.30 3fikK1 ALA 32 HB3 0.04 0.00 -0.36 -0.04 1.41 1.05 3fikK1 GLY 33 H 0.07 -0.08 0.05 -0.55 8.43 7.92 3fikK1 GLY 33 HA2 0.02 0.25 0.10 -0.51 4.01 3.86 3fikK1 GLY 33 HA3 0.03 -0.09 0.38 -0.51 4.01 3.82 3fikK1 VAL 34 H 0.01 0.04 0.12 -0.55 8.24 7.86 3fikK1 VAL 34 HA -0.01 0.04 0.28 -0.75 4.13 3.68 3fikK1 VAL 34 HB 0.00 -0.17 0.22 -0.04 2.12 2.13 3fikK1 VAL 34 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 3fikK1 VAL 34 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3fikK1 GLY 35 H 0.00 0.05 0.15 -0.55 8.43 8.09 3fikK1 GLY 35 HA2 -0.03 0.12 0.28 -0.51 4.01 3.88 3fikK1 GLY 35 HA3 0.02 -0.04 0.26 -0.51 4.01 3.73 3fikK1 ASP 36 H 0.01 0.01 -0.29 -0.55 8.40 7.59 3fikK1 ASP 36 HA 0.04 -0.05 0.69 -0.75 4.63 4.56 3fikK1 ASP 36 HB2 0.02 -0.13 0.03 -0.04 2.71 2.59 3fikK1 ASP 36 HB3 0.02 0.30 -0.06 -0.04 2.70 2.92 3fikK1 ILE 37 H 0.05 0.05 0.18 -0.55 8.25 7.98 3fikK1 ILE 37 HA 0.01 0.29 0.62 -0.75 4.18 4.35 3fikK1 ILE 37 HB 0.05 -0.06 0.08 -0.04 1.89 1.93 3fikK1 ILE 37 HG12 0.16 0.01 -0.07 -0.04 1.49 1.55 3fikK1 ILE 37 HG13 0.15 -0.01 0.06 -0.04 1.21 1.37 3fikK1 ILE 37 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 3fikK1 ILE 37 HD13 0.16 -0.01 -0.03 -0.04 0.88 0.97 3fikK1 ILE 38 H 0.00 0.46 0.37 -0.55 8.25 8.53 3fikK1 ILE 38 HA 0.01 0.08 1.00 -0.75 4.18 4.51 3fikK1 ILE 38 HB 0.00 0.08 0.18 -0.04 1.89 2.11 3fikK1 ILE 38 HG12 -0.01 0.11 0.00 -0.04 1.49 1.55 3fikK1 ILE 38 HG13 -0.01 -0.14 -0.10 -0.04 1.21 0.93 3fikK1 ILE 38 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 3fikK1 ILE 38 HD13 -0.00 0.05 -0.06 -0.04 0.88 0.83 3fikK1 LYS 39 H 0.00 0.21 0.25 -0.55 8.42 8.33 3fikK1 LYS 39 HA 0.00 0.13 0.90 -0.75 4.32 4.59 3fikK1 LYS 39 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 3fikK1 LYS 39 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 3fikK1 LYS 39 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 3fikK1 LYS 39 HG3 0.00 0.14 0.02 -0.04 1.46 1.58 3fikK1 LYS 39 HD2 0.01 0.11 0.19 -0.04 1.69 1.95 3fikK1 LYS 39 HD3 0.01 -0.07 0.06 -0.04 1.68 1.63 3fikK1 LYS 39 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3fikK1 LYS 39 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 3fikK1 ILE 40 H -0.00 0.50 0.08 -0.55 8.25 8.29 3fikK1 ILE 40 HA -0.00 0.29 0.70 -0.75 4.18 4.41 3fikK1 ILE 40 HB -0.01 -0.16 -0.35 -0.04 1.89 1.34 3fikK1 ILE 40 HG12 -0.01 0.12 -0.44 -0.04 1.49 1.12 3fikK1 ILE 40 HG13 -0.02 -0.06 -0.43 -0.04 1.21 0.66 3fikK1 ILE 40 HG23 -0.01 -0.01 -0.41 -0.04 0.93 0.46 3fikK1 ILE 40 HD13 -0.01 0.04 -0.33 -0.04 0.88 0.54 3fikK1 THR 41 H -0.00 0.71 0.12 -0.55 8.28 8.56 3fikK1 THR 41 HA -0.00 0.16 1.05 -0.75 4.39 4.85 3fikK1 THR 41 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 3fikK1 THR 41 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 3fikK1 ILE 42 H -0.00 0.16 -0.01 -0.55 8.25 7.85 3fikK1 ILE 42 HA -0.00 0.02 0.73 -0.75 4.18 4.17 3fikK1 ILE 42 HB -0.00 -0.08 0.04 -0.04 1.89 1.81 3fikK1 ILE 42 HG12 -0.00 -0.05 -0.23 -0.04 1.49 1.16 3fikK1 ILE 42 HG13 -0.00 0.01 -0.13 -0.04 1.21 1.04 3fikK1 ILE 42 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.91 3fikK1 ILE 42 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 3fikK1 LYS 43 H -0.00 0.11 0.38 -0.55 8.42 8.35 3fikK1 LYS 43 HA -0.00 -0.15 0.29 -0.75 4.32 3.70 3fikK1 LYS 43 HB2 -0.00 0.07 -0.13 -0.04 1.87 1.76 3fikK1 LYS 43 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 3fikK1 LYS 43 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 3fikK1 LYS 43 HG3 -0.00 0.02 0.11 -0.04 1.46 1.55 3fikK1 LYS 43 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3fikK1 LYS 43 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3fikK1 LYS 43 HE2 -0.00 0.05 0.00 -0.04 2.99 3.00 3fikK1 LYS 43 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 3fikK1 GLU 44 H -0.00 0.15 0.36 -0.55 8.60 8.57 3fikK1 GLU 44 HA -0.00 0.13 0.45 -0.75 4.29 4.11 3fikK1 GLU 44 HB2 -0.00 0.10 0.01 -0.04 2.09 2.16 3fikK1 GLU 44 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 3fikK1 GLU 44 HG2 -0.00 0.04 -0.11 -0.04 2.34 2.22 3fikK1 GLU 44 HG3 -0.00 -0.23 0.08 -0.04 2.34 2.15 3fikK1 ALA 45 H -0.00 0.33 0.12 -0.55 8.40 8.30 3fikK1 ALA 45 HA -0.00 -0.02 0.57 -0.75 4.34 4.14 3fikK1 ALA 45 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 3fikK1 ILE 46 H 0.00 0.08 -0.01 -0.55 8.25 7.78 3fikK1 ILE 46 HA -0.00 0.13 0.42 -0.75 4.18 3.97 3fikK1 ILE 46 HB -0.00 0.11 -0.14 -0.04 1.89 1.82 3fikK1 ILE 46 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.49 3fikK1 ILE 46 HG13 -0.00 -0.15 -0.01 -0.04 1.21 1.00 3fikK1 ILE 46 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 3fikK1 ILE 46 HD13 -0.01 0.01 0.02 -0.04 0.88 0.87 3fikK1 PRO 47 HA -0.00 0.16 0.24 -0.51 4.44 4.33 3fikK1 PRO 47 HB2 -0.00 0.04 0.06 -0.04 2.28 2.34 3fikK1 PRO 47 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 3fikK1 PRO 47 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 3fikK1 PRO 47 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 3fikK1 PRO 47 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 3fikK1 PRO 47 HD3 -0.00 0.23 0.26 -0.04 3.65 4.09 3fikK1 ARG 48 H 0.00 0.04 -0.25 -0.55 8.46 7.70 3fikK1 ARG 48 HA 0.00 0.20 0.74 -0.75 4.34 4.53 3fikK1 ARG 48 HB2 0.00 -0.03 0.03 -0.04 1.90 1.87 3fikK1 ARG 48 HB3 0.00 0.03 0.15 -0.04 1.80 1.93 3fikK1 ARG 48 HG2 -0.00 -0.08 -0.10 -0.04 1.67 1.44 3fikK1 ARG 48 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.61 3fikK1 ARG 48 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3fikK1 ARG 48 HD3 0.00 0.01 0.02 -0.04 3.22 3.20 3fikK1 GLY 49 H 0.00 0.16 -0.39 -0.55 8.43 7.65 3fikK1 GLY 49 HA2 0.01 0.03 0.21 -0.51 4.01 3.74 3fikK1 GLY 49 HA3 0.00 0.04 0.36 -0.51 4.01 3.91 3fikK1 LYS 50 H 0.00 0.01 0.24 -0.55 8.42 8.12 3fikK1 LYS 50 HA 0.00 0.31 1.00 -0.75 4.32 4.88 3fikK1 LYS 50 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 3fikK1 LYS 50 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 3fikK1 LYS 50 HG2 0.00 -0.00 -0.08 -0.04 1.46 1.34 3fikK1 LYS 50 HG3 0.00 0.01 0.00 -0.04 1.46 1.44 3fikK1 LYS 50 HD2 0.01 0.02 0.08 -0.04 1.69 1.76 3fikK1 LYS 50 HD3 0.00 -0.09 0.25 -0.04 1.68 1.81 3fikK1 LYS 50 HE2 0.01 0.18 0.16 -0.04 2.99 3.30 3fikK1 LYS 50 HE3 0.00 -0.05 0.05 -0.04 2.99 2.95 3fikK1 VAL 51 H 0.00 0.02 0.23 -0.55 8.24 7.93 3fikK1 VAL 51 HA 0.00 0.18 0.76 -0.75 4.13 4.32 3fikK1 VAL 51 HB 0.00 -0.07 0.06 -0.04 2.12 2.07 3fikK1 VAL 51 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 3fikK1 VAL 51 HG23 0.00 0.00 -0.05 -0.04 0.95 0.87 3fikK1 LYS 52 H 0.00 0.05 -0.02 -0.55 8.42 7.90 3fikK1 LYS 52 HA 0.00 0.17 0.48 -0.75 4.32 4.22 3fikK1 LYS 52 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 3fikK1 LYS 52 HB3 -0.00 0.03 0.08 -0.04 1.79 1.85 3fikK1 LYS 52 HG2 0.00 -0.02 -0.31 -0.04 1.46 1.08 3fikK1 LYS 52 HG3 0.00 0.01 -0.09 -0.04 1.46 1.34 3fikK1 LYS 52 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 3fikK1 LYS 52 HD3 0.00 0.09 -0.19 -0.04 1.68 1.54 3fikK1 LYS 52 HE2 0.00 -0.05 -0.19 -0.04 2.99 2.71 3fikK1 LYS 52 HE3 0.00 0.18 -0.11 -0.04 2.99 3.03 3fikK1 LYS 53 H -0.00 0.26 0.09 -0.55 8.42 8.22 3fikK1 LYS 53 HA -0.00 0.12 0.43 -0.75 4.32 4.11 3fikK1 LYS 53 HB2 -0.00 -0.00 -0.04 -0.04 1.87 1.78 3fikK1 LYS 53 HB3 -0.00 0.14 -0.16 -0.04 1.79 1.73 3fikK1 LYS 53 HG2 -0.00 -0.06 -0.60 -0.04 1.46 0.75 3fikK1 LYS 53 HG3 -0.00 -0.10 -0.31 -0.04 1.46 1.01 3fikK1 LYS 53 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 3fikK1 LYS 53 HD3 -0.00 0.25 -0.01 -0.04 1.68 1.87 3fikK1 LYS 53 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 3fikK1 LYS 53 HE3 -0.00 -0.21 0.04 -0.04 2.99 2.78 3fikK1 GLY 54 H -0.00 0.53 0.07 -0.55 8.43 8.49 3fikK1 GLY 54 HA2 -0.00 0.04 0.42 -0.51 4.01 3.96 3fikK1 GLY 54 HA3 -0.00 0.10 0.85 -0.51 4.01 4.45 3fikK1 ASP 55 H -0.00 -0.04 -0.31 -0.55 8.40 7.50 3fikK1 ASP 55 HA 0.00 0.05 0.47 -0.75 4.63 4.39 3fikK1 ASP 55 HB2 -0.00 -0.03 -0.08 -0.04 2.71 2.56 3fikK1 ASP 55 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 3fikK1 VAL 56 H 0.00 0.19 0.22 -0.55 8.24 8.10 3fikK1 VAL 56 HA -0.00 0.11 0.96 -0.75 4.13 4.45 3fikK1 VAL 56 HB 0.00 0.15 0.18 -0.04 2.12 2.41 3fikK1 VAL 56 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 3fikK1 VAL 56 HG23 0.00 -0.03 0.10 -0.04 0.95 0.98 3fikK1 LEU 57 H -0.00 0.24 0.05 -0.55 8.37 8.11 3fikK1 LEU 57 HA 0.00 0.20 0.90 -0.75 4.35 4.70 3fikK1 LEU 57 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 3fikK1 LEU 57 HB3 -0.01 0.04 0.35 -0.04 1.64 1.99 3fikK1 LEU 57 HG -0.00 -0.04 -0.33 -0.04 1.64 1.23 3fikK1 LEU 57 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 3fikK1 LEU 57 HD23 0.00 0.03 0.03 -0.04 0.89 0.92 3fikK1 LYS 58 H -0.01 0.48 0.40 -0.55 8.42 8.74 3fikK1 LYS 58 HA -0.00 0.10 0.75 -0.75 4.32 4.41 3fikK1 LYS 58 HB2 0.01 0.04 -0.01 -0.04 1.87 1.86 3fikK1 LYS 58 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 3fikK1 LYS 58 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 3fikK1 LYS 58 HG3 0.01 0.04 -0.16 -0.04 1.46 1.31 3fikK1 LYS 58 HD2 0.03 0.11 0.01 -0.04 1.69 1.79 3fikK1 LYS 58 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.58 3fikK1 LYS 58 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 3fikK1 LYS 58 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3fikK1 ALA 59 H -0.02 0.63 0.39 -0.55 8.40 8.85 3fikK1 ALA 59 HA -0.06 0.20 0.94 -0.75 4.34 4.66 3fikK1 ALA 59 HB3 -0.04 -0.05 -0.24 -0.04 1.41 1.03 3fikK1 VAL 60 H -0.12 0.48 0.31 -0.55 8.24 8.36 3fikK1 VAL 60 HA -0.06 0.49 0.85 -0.75 4.13 4.65 3fikK1 VAL 60 HB -0.10 0.05 -0.02 -0.04 2.12 2.00 3fikK1 VAL 60 HG13 -0.11 0.02 -0.33 -0.04 0.97 0.51 3fikK1 VAL 60 HG23 -0.32 -0.04 -0.05 -0.04 0.95 0.49 3fikK1 VAL 61 H -0.04 0.49 0.06 -0.55 8.24 8.20 3fikK1 VAL 61 HA -0.06 -0.00 0.65 -0.75 4.13 3.97 3fikK1 VAL 61 HB -0.04 -0.00 -0.02 -0.04 2.12 2.02 3fikK1 VAL 61 HG13 -0.04 -0.05 -0.32 -0.04 0.97 0.52 3fikK1 VAL 61 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 3fikK1 VAL 62 H -0.11 0.50 0.27 -0.55 8.24 8.35 3fikK1 VAL 62 HA -0.15 0.10 0.71 -0.75 4.13 4.04 3fikK1 VAL 62 HB -0.17 -0.02 0.08 -0.04 2.12 1.97 3fikK1 VAL 62 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.67 3fikK1 VAL 62 HG23 -0.11 -0.00 -0.33 -0.04 0.95 0.47 3fikK1 ARG 63 H -0.17 0.36 -0.35 -0.55 8.46 7.75 3fikK1 ARG 63 HA -1.02 0.13 0.54 -0.75 4.34 3.24 3fikK1 ARG 63 HB2 -0.12 -0.34 0.08 -0.04 1.90 1.48 3fikK1 ARG 63 HB3 -0.08 -0.03 -0.05 -0.04 1.80 1.60 3fikK1 ARG 63 HG2 -0.57 0.22 0.10 -0.04 1.67 1.38 3fikK1 ARG 63 HG3 -0.23 0.01 -0.35 -0.04 1.67 1.06 3fikK1 ARG 63 HD2 -0.01 0.10 0.06 -0.04 3.22 3.33 3fikK1 ARG 63 HD3 -0.01 -0.15 0.03 -0.04 3.22 3.05 3fikK1 THR 64 H -0.07 0.05 -0.04 -0.55 8.28 7.67 3fikK1 THR 64 HA 0.01 0.21 0.61 -0.75 4.39 4.47 3fikK1 THR 64 HB 0.10 0.00 0.05 -0.04 4.32 4.43 3fikK1 THR 64 HG23 0.04 -0.01 0.11 -0.04 1.22 1.33 3fikK1 LYS 65 H 0.06 0.17 0.21 -0.55 8.42 8.31 3fikK1 LYS 65 HA 0.08 0.38 0.10 -0.75 4.32 4.13 3fikK1 LYS 65 HB2 0.04 0.05 0.09 -0.04 1.87 2.02 3fikK1 LYS 65 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 3fikK1 LYS 65 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 3fikK1 LYS 65 HG3 0.04 -0.05 -0.26 -0.04 1.46 1.16 3fikK1 LYS 65 HD2 0.05 0.17 0.22 -0.04 1.69 2.09 3fikK1 LYS 65 HD3 0.04 0.10 0.00 -0.04 1.68 1.79 3fikK1 LYS 65 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 3fikK1 LYS 65 HE3 0.02 -0.05 0.00 -0.04 2.99 2.93 3fikK1 LYS 66 H 0.06 0.04 0.06 -0.55 8.42 8.03 3fikK1 LYS 66 HA 0.04 0.18 0.70 -0.75 4.32 4.48 3fikK1 LYS 66 HB2 0.05 -0.05 0.03 -0.04 1.87 1.86 3fikK1 LYS 66 HB3 0.04 0.01 0.08 -0.04 1.79 1.87 3fikK1 LYS 66 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.41 3fikK1 LYS 66 HG3 0.07 -0.01 0.01 -0.04 1.46 1.48 3fikK1 LYS 66 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 3fikK1 LYS 66 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 3fikK1 LYS 66 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 3fikK1 LYS 66 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3fikK1 GLY 67 H 0.11 -0.10 -0.82 -0.55 8.43 7.08 3fikK1 GLY 67 HA2 0.30 -0.10 0.27 -0.51 4.01 3.96 3fikK1 GLY 67 HA3 0.11 0.16 0.36 -0.51 4.01 4.13 3fikK1 VAL 68 H 0.07 0.73 0.42 -0.55 8.24 8.92 3fikK1 VAL 68 HA 0.04 0.16 0.82 -0.75 4.13 4.39 3fikK1 VAL 68 HB 0.05 0.01 0.14 -0.04 2.12 2.28 3fikK1 VAL 68 HG13 0.07 -0.05 -0.11 -0.04 0.97 0.84 3fikK1 VAL 68 HG23 0.17 -0.05 0.03 -0.04 0.95 1.06 3fikK1 ARG 69 H 0.01 0.33 0.21 -0.55 8.46 8.46 3fikK1 ARG 69 HA -0.01 0.04 0.77 -0.75 4.34 4.38 3fikK1 ARG 69 HB2 -0.01 0.13 -0.26 -0.04 1.90 1.73 3fikK1 ARG 69 HB3 -0.01 -0.03 -0.05 -0.04 1.80 1.66 3fikK1 ARG 69 HG2 -0.01 -0.04 -0.23 -0.04 1.67 1.35 3fikK1 ARG 69 HG3 -0.01 0.05 0.10 -0.04 1.67 1.76 3fikK1 ARG 69 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 3fikK1 ARG 69 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 3fikK1 ARG 70 H -0.01 0.57 0.24 -0.55 8.46 8.70 3fikK1 ARG 70 HA -0.00 0.14 0.48 -0.75 4.34 4.20 3fikK1 ARG 70 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.78 3fikK1 ARG 70 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.80 3fikK1 ARG 70 HG2 -0.00 0.02 0.15 -0.04 1.67 1.80 3fikK1 ARG 70 HG3 0.00 -0.02 0.04 -0.04 1.67 1.64 3fikK1 ARG 70 HD2 -0.00 0.10 -0.05 -0.04 3.22 3.22 3fikK1 ARG 70 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 3fikK1 PRO 71 HA -0.01 -0.08 0.51 -0.51 4.44 4.35 3fikK1 PRO 71 HB2 -0.00 0.05 0.15 -0.04 2.28 2.43 3fikK1 PRO 71 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 3fikK1 PRO 71 HG2 -0.00 0.06 0.07 -0.04 2.03 2.11 3fikK1 PRO 71 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 3fikK1 PRO 71 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 3fikK1 PRO 71 HD3 -0.01 0.13 -0.03 -0.04 3.65 3.70 3fikK1 ASP 72 H -0.01 -0.08 0.42 -0.55 8.40 8.18 3fikK1 ASP 72 HA -0.00 0.06 0.24 -0.75 4.63 4.18 3fikK1 ASP 72 HB2 -0.00 -0.01 0.22 -0.04 2.71 2.87 3fikK1 ASP 72 HB3 -0.00 0.15 0.25 -0.04 2.70 3.06 3fikK1 GLY 73 H -0.01 0.05 0.21 -0.55 8.43 8.14 3fikK1 GLY 73 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 3fikK1 GLY 73 HA3 -0.01 0.13 0.65 -0.51 4.01 4.27 3fikK1 SER 74 H -0.01 0.11 -0.09 -0.55 8.46 7.92 3fikK1 SER 74 HA -0.02 0.22 0.92 -0.75 4.49 4.86 3fikK1 SER 74 HB2 -0.01 0.00 0.05 -0.04 3.95 3.94 3fikK1 SER 74 HB3 -0.02 -0.02 -0.08 -0.04 3.93 3.77 3fikK1 VAL 75 H -0.03 0.38 0.10 -0.55 8.24 8.14 3fikK1 VAL 75 HA -0.03 0.09 0.92 -0.75 4.13 4.36 3fikK1 VAL 75 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 3fikK1 VAL 75 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 3fikK1 VAL 75 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 3fikK1 ILE 76 H -0.05 0.36 0.02 -0.55 8.25 8.03 3fikK1 ILE 76 HA -0.18 0.14 0.67 -0.75 4.18 4.06 3fikK1 ILE 76 HB -0.08 -0.11 0.09 -0.04 1.89 1.76 3fikK1 ILE 76 HG12 -0.10 0.08 -0.11 -0.04 1.49 1.33 3fikK1 ILE 76 HG13 -0.05 -0.06 -0.24 -0.04 1.21 0.81 3fikK1 ILE 76 HG23 -0.50 0.00 -0.15 -0.04 0.93 0.24 3fikK1 ILE 76 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 3fikK1 ARG 77 H -0.22 0.27 0.11 -0.55 8.46 8.08 3fikK1 ARG 77 HA -0.09 0.09 0.94 -0.75 4.34 4.52 3fikK1 ARG 77 HB2 -0.05 -0.01 -0.16 -0.04 1.90 1.63 3fikK1 ARG 77 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.69 3fikK1 ARG 77 HG2 0.01 0.35 -0.14 -0.04 1.67 1.85 3fikK1 ARG 77 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.55 3fikK1 ARG 77 HD2 0.01 0.05 -0.00 -0.04 3.22 3.23 3fikK1 ARG 77 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.05 3fikK1 PHE 78 H 0.14 0.16 0.10 -0.55 8.34 8.20 3fikK1 PHE 78 HA 0.00 0.10 0.76 -0.75 4.62 4.72 3fikK1 PHE 78 HB2 0.00 0.18 -0.12 -0.04 3.15 3.18 3fikK1 PHE 78 HB3 0.01 -0.17 0.09 -0.04 3.06 2.95 3fikK1 PHE 78 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 3fikK1 PHE 78 HE2 0.00 -0.05 -0.10 -0.04 7.38 7.18 3fikK1 PHE 78 HZ -0.00 0.05 -0.04 -0.04 7.32 7.29 3fikK1 ASP 79 H 0.13 0.04 0.20 -0.55 8.40 8.23 3fikK1 ASP 79 HA 0.05 0.25 0.55 -0.75 4.63 4.73 3fikK1 ASP 79 HB2 0.05 -0.06 0.07 -0.04 2.71 2.73 3fikK1 ASP 79 HB3 0.03 -0.01 0.10 -0.04 2.70 2.79 3fikK1 GLY 80 H 0.16 -0.11 -0.03 -0.55 8.43 7.90 3fikK1 GLY 80 HA2 0.04 0.08 0.42 -0.51 4.01 4.05 3fikK1 GLY 80 HA3 0.05 -0.05 0.32 -0.51 4.01 3.82 3fikK1 ASN 81 H 0.01 0.04 0.11 -0.55 8.53 8.15 3fikK1 ASN 81 HA 0.02 0.28 0.91 -0.75 4.76 5.21 3fikK1 ASN 81 HB2 0.01 -0.11 0.10 -0.04 2.88 2.84 3fikK1 ASN 81 HB3 0.01 0.02 0.22 -0.04 2.79 3.00 3fikK1 ASN 81 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 3fikK1 ASN 81 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 3fikK1 ALA 82 H -0.03 0.13 0.02 -0.55 8.40 7.97 3fikK1 ALA 82 HA -0.02 0.02 0.12 -0.75 4.34 3.71 3fikK1 ALA 82 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 3fikK1 CYS 83 H -0.03 0.37 0.31 -0.55 8.50 8.60 3fikK1 CYS 83 HA -0.07 0.02 1.07 -0.75 4.58 4.85 3fikK1 CYS 83 HB2 -0.03 0.02 -0.05 -0.04 2.97 2.86 3fikK1 CYS 83 HB3 -0.05 0.01 -0.13 -0.04 2.97 2.76 3fikK1 VAL 84 H -0.08 0.60 0.29 -0.55 8.24 8.50 3fikK1 VAL 84 HA -0.05 -0.02 1.05 -0.75 4.13 4.35 3fikK1 VAL 84 HB -0.13 0.08 0.09 -0.04 2.12 2.12 3fikK1 VAL 84 HG13 -0.10 -0.00 -0.08 -0.04 0.97 0.74 3fikK1 VAL 84 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.69 3fikK1 LEU 85 H -0.04 0.02 0.21 -0.55 8.37 8.01 3fikK1 LEU 85 HA -0.04 0.34 0.60 -0.75 4.35 4.50 3fikK1 LEU 85 HB2 -0.02 -0.09 0.07 -0.04 1.64 1.56 3fikK1 LEU 85 HB3 -0.02 0.09 0.04 -0.04 1.64 1.71 3fikK1 LEU 85 HG -0.02 -0.15 0.04 -0.04 1.64 1.47 3fikK1 LEU 85 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3fikK1 LEU 85 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.65 3fikK1 LEU 86 H -0.02 0.49 0.35 -0.55 8.37 8.64 3fikK1 LEU 86 HA -0.02 0.24 0.85 -0.75 4.35 4.67 3fikK1 LEU 86 HB2 0.01 0.06 -0.08 -0.04 1.64 1.58 3fikK1 LEU 86 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.49 3fikK1 LEU 86 HG -0.11 -0.03 -0.46 -0.04 1.64 1.00 3fikK1 LEU 86 HD13 -0.09 -0.01 -0.29 -0.04 0.93 0.50 3fikK1 LEU 86 HD23 -0.29 -0.02 -0.30 -0.04 0.89 0.25 3fikK1 ASN 87 H 0.02 0.40 0.10 -0.55 8.53 8.51 3fikK1 ASN 87 HA 0.01 0.09 0.61 -0.75 4.76 4.72 3fikK1 ASN 87 HB2 0.03 0.22 0.19 -0.04 2.88 3.28 3fikK1 ASN 87 HB3 0.02 -0.22 0.20 -0.04 2.79 2.74 3fikK1 ASN 87 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 3fikK1 ASN 87 HD22 0.03 0.39 0.10 -0.04 7.74 8.21 3fikK1 ASN 88 H 0.01 0.20 0.23 -0.55 8.53 8.43 3fikK1 ASN 88 HA 0.02 0.24 0.72 -0.75 4.76 4.99 3fikK1 ASN 88 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 3fikK1 ASN 88 HB3 0.01 0.04 0.12 -0.04 2.79 2.92 3fikK1 ASN 88 HD21 0.00 0.22 0.22 -0.04 7.03 7.44 3fikK1 ASN 88 HD22 0.01 -0.07 0.10 -0.04 7.74 7.73 3fikK1 ASN 89 H 0.02 -0.07 0.01 -0.55 8.53 7.94 3fikK1 ASN 89 HA 0.01 0.18 0.39 -0.75 4.76 4.59 3fikK1 ASN 89 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 3fikK1 ASN 89 HB3 0.01 0.07 0.05 -0.04 2.79 2.88 3fikK1 ASN 89 HD21 0.01 0.10 0.02 -0.04 7.03 7.12 3fikK1 ASN 89 HD22 0.01 -0.13 0.11 -0.04 7.74 7.68 3fikK1 SER 90 H 0.03 -0.30 -0.21 -0.55 8.46 7.44 3fikK1 SER 90 HA 0.02 0.16 0.63 -0.75 4.49 4.55 3fikK1 SER 90 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 3fikK1 SER 90 HB3 0.01 0.12 -0.19 -0.04 3.93 3.83 3fikK1 GLU 91 H 0.05 -0.20 -0.20 -0.55 8.60 7.70 3fikK1 GLU 91 HA 0.10 0.12 0.24 -0.75 4.29 3.99 3fikK1 GLU 91 HB2 0.19 0.14 0.28 -0.04 2.09 2.66 3fikK1 GLU 91 HB3 0.43 -0.05 0.12 -0.04 1.99 2.45 3fikK1 GLU 91 HG2 0.08 -0.01 -0.40 -0.04 2.34 1.96 3fikK1 GLU 91 HG3 0.18 0.01 -0.08 -0.04 2.34 2.42 3fikK1 GLN 92 H 0.46 0.05 0.06 -0.55 8.47 8.49 3fikK1 GLN 92 HA 0.25 -0.03 0.37 -0.75 4.36 4.19 3fikK1 GLN 92 HB2 0.05 0.10 0.15 -0.04 2.15 2.40 3fikK1 GLN 92 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 3fikK1 GLN 92 HG2 0.06 0.08 -0.49 -0.04 2.40 2.01 3fikK1 GLN 92 HG3 0.04 -0.00 -0.08 -0.04 2.39 2.30 3fikK1 GLN 92 HE21 0.04 -0.06 0.01 -0.04 6.97 6.91 3fikK1 GLN 92 HE22 0.03 0.04 -0.01 -0.04 7.69 7.72 3fikK1 PRO 93 HA -0.05 0.06 0.58 -0.51 4.44 4.53 3fikK1 PRO 93 HB2 -0.02 0.17 -0.03 -0.04 2.28 2.36 3fikK1 PRO 93 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.89 3fikK1 PRO 93 HG2 0.01 0.02 -0.21 -0.04 2.03 1.80 3fikK1 PRO 93 HG3 -0.11 -0.00 -0.04 -0.04 2.03 1.83 3fikK1 PRO 93 HD2 0.12 0.10 0.16 -0.04 3.68 4.02 3fikK1 PRO 93 HD3 0.07 0.04 0.03 -0.04 3.65 3.75 3fikK1 ILE 94 H -0.03 0.42 0.30 -0.55 8.25 8.39 3fikK1 ILE 94 HA -0.00 0.32 1.10 -0.75 4.18 4.85 3fikK1 ILE 94 HB -0.01 -0.12 -0.00 -0.04 1.89 1.71 3fikK1 ILE 94 HG12 0.00 0.06 -0.08 -0.04 1.49 1.44 3fikK1 ILE 94 HG13 -0.01 0.06 -0.13 -0.04 1.21 1.09 3fikK1 ILE 94 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 3fikK1 ILE 94 HD13 -0.00 -0.03 -0.27 -0.04 0.88 0.53 3fikK1 GLY 95 H -0.03 -0.05 0.09 -0.55 8.43 7.89 3fikK1 GLY 95 HA2 -0.02 -0.07 0.55 -0.51 4.01 3.95 3fikK1 GLY 95 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.69 3fikK1 THR 96 H -0.03 -0.13 0.25 -0.55 8.28 7.82 3fikK1 THR 96 HA -0.04 0.25 0.72 -0.75 4.39 4.57 3fikK1 THR 96 HB -0.03 0.02 0.08 -0.04 4.32 4.35 3fikK1 THR 96 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.11 3fikK1 ARG 97 H -0.08 -0.12 0.27 -0.55 8.46 7.98 3fikK1 ARG 97 HA -0.23 0.35 0.96 -0.75 4.34 4.67 3fikK1 ARG 97 HB2 -0.14 -0.08 0.10 -0.04 1.90 1.74 3fikK1 ARG 97 HB3 -0.60 0.08 0.05 -0.04 1.80 1.28 3fikK1 ARG 97 HG2 -0.07 -0.09 -0.23 -0.04 1.67 1.24 3fikK1 ARG 97 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 3fikK1 ARG 97 HD2 -0.13 -0.01 0.03 -0.04 3.22 3.08 3fikK1 ARG 97 HD3 -0.13 0.15 0.08 -0.04 3.22 3.27 3fikK1 ILE 98 H -0.53 0.57 0.26 -0.55 8.25 8.00 3fikK1 ILE 98 HA -0.18 -0.04 0.59 -0.75 4.18 3.80 3fikK1 ILE 98 HB -0.15 0.10 -0.11 -0.04 1.89 1.70 3fikK1 ILE 98 HG12 -0.15 0.07 -0.49 -0.04 1.49 0.89 3fikK1 ILE 98 HG13 -0.10 -0.01 -0.43 -0.04 1.21 0.63 3fikK1 ILE 98 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.63 3fikK1 ILE 98 HD13 -0.08 -0.02 -0.29 -0.04 0.88 0.45 3fikK1 PHE 99 H 0.05 0.28 0.08 -0.55 8.34 8.20 3fikK1 PHE 99 HA -0.01 0.08 0.82 -0.75 4.62 4.76 3fikK1 PHE 99 HB2 -0.01 0.12 0.10 -0.04 3.15 3.32 3fikK1 PHE 99 HB3 -0.01 -0.05 0.04 -0.04 3.06 3.00 3fikK1 PHE 99 HD2 -0.01 0.17 -0.03 -0.04 7.28 7.36 3fikK1 PHE 99 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.22 3fikK1 PHE 99 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 3fikK1 GLY 100 H 0.13 0.06 0.12 -0.55 8.43 8.20 3fikK1 GLY 100 HA2 0.07 -0.04 0.30 -0.51 4.01 3.83 3fikK1 GLY 100 HA3 0.06 0.10 0.65 -0.51 4.01 4.31 3fikK1 PRO 101 HA 0.03 0.33 0.58 -0.51 4.44 4.87 3fikK1 PRO 101 HB2 0.25 0.06 -0.09 -0.04 2.28 2.46 3fikK1 PRO 101 HB3 0.11 -0.08 0.00 -0.04 2.02 2.01 3fikK1 PRO 101 HG2 0.28 0.00 0.07 -0.04 2.03 2.35 3fikK1 PRO 101 HG3 0.19 0.03 0.06 -0.04 2.03 2.27 3fikK1 PRO 101 HD2 0.07 0.07 0.24 -0.04 3.68 4.02 3fikK1 PRO 101 HD3 0.08 0.07 0.15 -0.04 3.65 3.91 3fikK1 VAL 102 H 0.01 0.17 0.04 -0.55 8.24 7.90 3fikK1 VAL 102 HA -0.20 0.38 0.65 -0.75 4.13 4.20 3fikK1 VAL 102 HB -0.06 -0.12 0.13 -0.04 2.12 2.03 3fikK1 VAL 102 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.75 3fikK1 VAL 102 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 3fikK1 THR 103 H -0.14 0.12 0.16 -0.55 8.28 7.88 3fikK1 THR 103 HA 0.05 0.24 0.88 -0.75 4.39 4.80 3fikK1 THR 103 HB 0.00 -0.18 0.00 -0.04 4.32 4.11 3fikK1 THR 103 HG23 -0.12 0.07 -0.20 -0.04 1.22 0.92 3fikK1 ARG 104 H 0.08 0.26 0.08 -0.55 8.46 8.33 3fikK1 ARG 104 HA 0.04 0.11 0.59 -0.75 4.34 4.33 3fikK1 ARG 104 HB2 0.03 0.07 0.18 -0.04 1.90 2.14 3fikK1 ARG 104 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 3fikK1 ARG 104 HG2 0.09 0.02 0.04 -0.04 1.67 1.77 3fikK1 ARG 104 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.64 3fikK1 ARG 104 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 3fikK1 ARG 104 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 3fikK1 GLU 105 H 0.02 0.13 -0.48 -0.55 8.60 7.73 3fikK1 GLU 105 HA 0.02 0.26 0.71 -0.75 4.29 4.52 3fikK1 GLU 105 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 3fikK1 GLU 105 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 3fikK1 GLU 105 HG2 0.01 -0.12 0.08 -0.04 2.34 2.27 3fikK1 GLU 105 HG3 0.03 0.05 0.13 -0.04 2.34 2.51 3fikK1 LEU 106 H 0.02 0.01 0.06 -0.55 8.37 7.92 3fikK1 LEU 106 HA 0.07 0.04 0.81 -0.75 4.35 4.52 3fikK1 LEU 106 HB2 -0.01 0.10 0.05 -0.04 1.64 1.75 3fikK1 LEU 106 HB3 0.03 0.03 0.15 -0.04 1.64 1.81 3fikK1 LEU 106 HG 0.01 -0.14 -0.48 -0.04 1.64 0.99 3fikK1 LEU 106 HD13 -0.09 0.02 -0.10 -0.04 0.93 0.71 3fikK1 LEU 106 HD23 0.08 0.02 0.09 -0.04 0.89 1.04 3fikK1 ARG 107 H 0.02 -0.11 0.17 -0.55 8.46 7.99 3fikK1 ARG 107 HA 0.02 0.26 0.81 -0.75 4.34 4.68 3fikK1 ARG 107 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 3fikK1 ARG 107 HB3 0.02 0.07 0.14 -0.04 1.80 2.00 3fikK1 ARG 107 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 3fikK1 ARG 107 HG3 0.02 0.11 0.01 -0.04 1.67 1.77 3fikK1 ARG 107 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 3fikK1 ARG 107 HD3 0.02 0.09 -0.05 -0.04 3.22 3.23 3fikK1 SER 108 H 0.03 -0.11 -0.55 -0.55 8.46 7.28 3fikK1 SER 108 HA 0.02 0.21 0.61 -0.75 4.49 4.57 3fikK1 SER 108 HB2 0.03 -0.01 -0.28 -0.04 3.95 3.65 3fikK1 SER 108 HB3 0.02 0.07 -0.06 -0.04 3.93 3.91 3fikK1 GLU 109 H 0.04 -0.09 -0.64 -0.55 8.60 7.36 3fikK1 GLU 109 HA 0.04 0.16 0.03 -0.75 4.29 3.76 3fikK1 GLU 109 HB2 0.01 0.22 -0.22 -0.04 2.09 2.05 3fikK1 GLU 109 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 3fikK1 GLU 109 HG2 0.02 0.07 -0.53 -0.04 2.34 1.85 3fikK1 GLU 109 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 3fikK1 LYS 110 H 0.06 0.04 -0.11 -0.55 8.42 7.85 3fikK1 LYS 110 HA -0.03 0.12 0.64 -0.75 4.32 4.31 3fikK1 LYS 110 HB2 0.19 -0.08 0.19 -0.04 1.87 2.13 3fikK1 LYS 110 HB3 0.09 0.02 0.02 -0.04 1.79 1.88 3fikK1 LYS 110 HG2 0.05 -0.08 -0.03 -0.04 1.46 1.36 3fikK1 LYS 110 HG3 0.07 0.04 0.06 -0.04 1.46 1.60 3fikK1 LYS 110 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 3fikK1 LYS 110 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3fikK1 LYS 110 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3fikK1 LYS 110 HE3 -0.01 0.06 -0.15 -0.04 2.99 2.85 3fikK1 PHE 111 H 0.24 0.16 0.12 -0.55 8.34 8.30 3fikK1 PHE 111 HA -0.01 0.28 0.91 -0.75 4.62 5.05 3fikK1 PHE 111 HB2 -0.02 0.02 0.16 -0.04 3.15 3.28 3fikK1 PHE 111 HB3 -0.01 -0.26 0.03 -0.04 3.06 2.77 3fikK1 PHE 111 HD2 -0.01 -0.05 -0.03 -0.04 7.28 7.15 3fikK1 PHE 111 HE2 -0.01 -0.14 0.01 -0.04 7.38 7.20 3fikK1 PHE 111 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 3fikK1 MET 112 H 0.07 0.25 0.10 -0.55 8.47 8.34 3fikK1 MET 112 HA 0.04 0.16 0.34 -0.75 4.52 4.31 3fikK1 MET 112 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 3fikK1 MET 112 HB3 0.01 0.04 0.13 -0.04 2.03 2.16 3fikK1 MET 112 HG2 -0.01 0.02 -0.03 -0.04 2.63 2.57 3fikK1 MET 112 HG3 0.00 0.04 -0.12 -0.04 2.56 2.44 3fikK1 MET 112 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.01 3fikK1 LYS 113 H 0.15 -0.12 -0.25 -0.55 8.42 7.65 3fikK1 LYS 113 HA 0.04 0.31 0.75 -0.75 4.32 4.67 3fikK1 LYS 113 HB2 0.13 -0.02 -0.01 -0.04 1.87 1.93 3fikK1 LYS 113 HB3 0.05 0.12 0.04 -0.04 1.79 1.96 3fikK1 LYS 113 HG2 0.07 0.10 0.00 -0.04 1.46 1.59 3fikK1 LYS 113 HG3 0.05 0.06 -0.19 -0.04 1.46 1.35 3fikK1 LYS 113 HD2 0.23 -0.27 0.11 -0.04 1.69 1.72 3fikK1 LYS 113 HD3 0.24 0.06 0.07 -0.04 1.68 2.01 3fikK1 LYS 113 HE2 -0.02 0.11 0.01 -0.04 2.99 3.06 3fikK1 LYS 113 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 3fikK1 ILE 114 H 0.09 -0.10 -0.07 -0.55 8.25 7.62 3fikK1 ILE 114 HA -0.03 0.20 0.30 -0.75 4.18 3.90 3fikK1 ILE 114 HB -0.08 -0.06 0.06 -0.04 1.89 1.77 3fikK1 ILE 114 HG12 -0.10 0.03 -0.02 -0.04 1.49 1.37 3fikK1 ILE 114 HG13 -0.09 0.02 0.01 -0.04 1.21 1.11 3fikK1 ILE 114 HG23 -0.01 0.04 -0.13 -0.04 0.93 0.80 3fikK1 ILE 114 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.54 3fikK1 ILE 115 H 0.02 0.14 -0.37 -0.55 8.25 7.49 3fikK1 ILE 115 HA -0.02 0.19 0.57 -0.75 4.18 4.18 3fikK1 ILE 115 HB 0.00 0.05 0.05 -0.04 1.89 1.95 3fikK1 ILE 115 HG12 0.01 0.06 -0.29 -0.04 1.49 1.22 3fikK1 ILE 115 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 3fikK1 ILE 115 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3fikK1 ILE 115 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 3fikK1 SER 116 H -0.00 0.13 -0.38 -0.55 8.46 7.66 3fikK1 SER 116 HA -0.01 0.19 0.56 -0.75 4.49 4.47 3fikK1 SER 116 HB2 -0.00 0.11 0.02 -0.04 3.95 4.03 3fikK1 SER 116 HB3 -0.01 0.00 0.15 -0.04 3.93 4.04 3fikK1 LEU 117 H -0.03 0.05 -0.48 -0.55 8.37 7.35 3fikK1 LEU 117 HA -0.05 0.19 0.73 -0.75 4.35 4.46 3fikK1 LEU 117 HB2 -0.06 -0.01 -0.15 -0.04 1.64 1.38 3fikK1 LEU 117 HB3 -0.07 -0.02 -0.12 -0.04 1.64 1.39 3fikK1 LEU 117 HG -0.02 -0.05 -0.39 -0.04 1.64 1.14 3fikK1 LEU 117 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 3fikK1 LEU 117 HD23 -0.03 0.04 -0.02 -0.04 0.89 0.83 3fikK1 ALA 118 H -0.04 0.21 -0.33 -0.55 8.40 7.69 3fikK1 ALA 118 HA -0.10 0.23 0.77 -0.75 4.34 4.49 3fikK1 ALA 118 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.24 3fikK1 PRO 119 HA -0.02 0.04 0.39 -0.51 4.44 4.35 3fikK1 PRO 119 HB2 0.00 -0.06 0.05 -0.04 2.28 2.23 3fikK1 PRO 119 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 3fikK1 PRO 119 HG2 0.00 -0.02 -0.11 -0.04 2.03 1.86 3fikK1 PRO 119 HG3 -0.03 0.01 0.11 -0.04 2.03 2.07 3fikK1 PRO 119 HD2 -0.06 0.21 0.06 -0.04 3.68 3.85 3fikK1 PRO 119 HD3 -0.12 0.24 0.26 -0.04 3.65 3.99 3fikK1 GLU 120 H 0.01 0.06 0.08 -0.55 8.60 8.21 3fikK1 GLU 120 HA 0.03 -0.02 0.29 -0.75 4.29 3.83 3fikK1 GLU 120 HB2 0.04 0.24 -0.44 -0.04 2.09 1.88 3fikK1 GLU 120 HB3 0.05 -0.03 0.02 -0.04 1.99 2.00 3fikK1 GLU 120 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.29 3fikK1 GLU 120 HG3 0.02 -0.07 -0.26 -0.04 2.34 1.99 3fikK1 VAL 121 H 0.05 0.18 0.06 -0.55 8.24 7.98 3fikK1 VAL 121 HA 0.05 0.24 0.63 -0.75 4.13 4.30 3fikK1 VAL 121 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 3fikK1 VAL 121 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 3fikK1 VAL 121 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86