============================================================================= 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. PHE 15 1.000 14.015 -19.757 -9.379 -99.200 -91.000 HIS 25 0.900 8.360 -39.151 -12.352 -99.200 -91.000 TYR 26 0.840 9.342 -39.043 -4.468 -99.200 -91.000 PHE 36 1.000 13.500 -42.823 1.616 -99.200 -91.000 PHE 46 1.000 4.312 -36.206 -3.706 -99.200 -91.000 PHE 48 1.000 5.666 -30.193 -3.219 -99.200 -91.000 TRP 59 1.040 10.830 -33.466 -0.729 -99.200 -91.000 TRP6 59 1.020 9.708 -34.007 -2.719 -99.200 -91.000 TYR 80 0.840 15.265 -27.089 7.794 -99.200 -91.000 TYR 82 0.840 9.557 -38.137 7.213 -99.200 -91.000 HIS 87 0.900 6.851 -42.749 6.757 -99.200 -91.000 HIS 94 0.900 17.439 -37.572 16.213 -99.200 -91.000 PHE 99 1.000 13.155 -37.416 -0.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fkiA1 GLY 1 HA2 -1.61 -0.04 0.11 -0.51 4.01 1.96 1fkiA1 GLY 1 HA3 -0.44 0.02 0.17 -0.51 4.01 3.25 1fkiA1 VAL 2 H -0.25 0.25 0.12 -0.55 8.24 7.80 1fkiA1 VAL 2 HA -0.06 0.31 0.90 -0.75 4.13 4.52 1fkiA1 VAL 2 HB -0.01 -0.10 -0.03 -0.04 2.12 1.95 1fkiA1 VAL 2 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 1fkiA1 VAL 2 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 1fkiA1 GLN 3 H -0.02 0.55 0.30 -0.55 8.47 8.75 1fkiA1 GLN 3 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1fkiA1 GLN 3 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.59 1fkiA1 GLN 3 HA -0.03 0.16 0.85 -0.75 4.36 4.59 1fkiA1 GLN 3 HB2 -0.00 -0.06 0.21 -0.04 2.15 2.25 1fkiA1 GLN 3 HB3 -0.01 0.04 0.02 -0.04 2.02 2.02 1fkiA1 GLN 3 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.35 1fkiA1 GLN 3 HG3 -0.03 0.02 -0.16 -0.04 2.39 2.17 1fkiA1 VAL 4 H -0.01 0.22 0.11 -0.55 8.24 8.00 1fkiA1 VAL 4 HA -0.01 0.19 0.91 -0.75 4.13 4.46 1fkiA1 VAL 4 HB -0.00 0.01 0.11 -0.04 2.12 2.20 1fkiA1 VAL 4 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1fkiA1 VAL 4 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 1fkiA1 GLU 5 H -0.00 0.65 0.24 -0.55 8.60 8.94 1fkiA1 GLU 5 HA 0.00 0.14 0.84 -0.75 4.29 4.53 1fkiA1 GLU 5 HB2 0.01 0.03 0.03 -0.04 2.09 2.11 1fkiA1 GLU 5 HB3 0.01 -0.06 0.15 -0.04 1.99 2.04 1fkiA1 GLU 5 HG2 0.00 0.03 0.06 -0.04 2.34 2.40 1fkiA1 GLU 5 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.26 1fkiA1 THR 6 H 0.00 0.17 0.07 -0.55 8.28 7.98 1fkiA1 THR 6 HA 0.00 0.02 0.84 -0.75 4.39 4.50 1fkiA1 THR 6 HB 0.01 0.01 0.07 -0.04 4.32 4.36 1fkiA1 THR 6 HG23 0.00 0.05 -0.41 -0.04 1.22 0.82 1fkiA1 ILE 7 H 0.00 0.51 0.46 -0.55 8.25 8.67 1fkiA1 ILE 7 HA 0.00 0.08 0.63 -0.75 4.18 4.14 1fkiA1 ILE 7 HB 0.00 0.02 0.03 -0.04 1.89 1.90 1fkiA1 ILE 7 HG12 0.01 0.02 -0.07 -0.04 1.49 1.40 1fkiA1 ILE 7 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.07 1fkiA1 ILE 7 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1fkiA1 ILE 7 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1fkiA1 SER 8 H -0.00 0.39 0.35 -0.55 8.46 8.66 1fkiA1 SER 8 HA -0.00 0.21 0.87 -0.75 4.49 4.81 1fkiA1 SER 8 HB2 -0.00 0.15 0.07 -0.04 3.95 4.12 1fkiA1 SER 8 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1fkiA1 PRO 9 HA -0.01 -0.05 0.55 -0.51 4.44 4.41 1fkiA1 PRO 9 HB2 -0.01 0.20 0.08 -0.04 2.28 2.51 1fkiA1 PRO 9 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.03 1fkiA1 PRO 9 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1fkiA1 PRO 9 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1fkiA1 PRO 9 HD2 -0.00 0.09 0.24 -0.04 3.68 3.96 1fkiA1 PRO 9 HD3 -0.00 0.16 0.13 -0.04 3.65 3.89 1fkiA1 GLY 10 H -0.04 -0.01 0.08 -0.55 8.43 7.92 1fkiA1 GLY 10 HA2 -0.05 0.28 0.54 -0.51 4.01 4.27 1fkiA1 GLY 10 HA3 -0.09 0.02 0.09 -0.51 4.01 3.52 1fkiA1 ASP 11 H -0.10 0.46 0.14 -0.55 8.40 8.35 1fkiA1 ASP 11 HA -0.05 0.19 0.32 -0.75 4.63 4.33 1fkiA1 ASP 11 HB2 -0.05 0.05 0.12 -0.04 2.71 2.79 1fkiA1 ASP 11 HB3 -0.06 0.09 0.13 -0.04 2.70 2.81 1fkiA1 GLY 12 H -0.19 0.01 -0.37 -0.55 8.43 7.34 1fkiA1 GLY 12 HA2 -0.07 0.01 0.19 -0.51 4.01 3.63 1fkiA1 GLY 12 HA3 0.02 0.17 0.49 -0.51 4.01 4.17 1fkiA1 ARG 13 H -0.25 -0.20 -0.21 -0.55 8.46 7.25 1fkiA1 ARG 13 HA 0.23 0.21 0.71 -0.75 4.34 4.74 1fkiA1 ARG 13 HB2 -0.02 -0.05 -0.15 -0.04 1.90 1.64 1fkiA1 ARG 13 HB3 0.03 -0.01 -0.02 -0.04 1.80 1.76 1fkiA1 ARG 13 HG2 0.06 -0.02 -0.05 -0.04 1.67 1.62 1fkiA1 ARG 13 HG3 0.05 0.18 -0.63 -0.04 1.67 1.23 1fkiA1 ARG 13 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 1fkiA1 ARG 13 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 1fkiA1 THR 14 H -0.30 -0.10 0.06 -0.55 8.28 7.40 1fkiA1 THR 14 HA -0.01 0.21 0.83 -0.75 4.39 4.66 1fkiA1 THR 14 HB -0.13 -0.16 0.27 -0.04 4.32 4.26 1fkiA1 THR 14 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.12 1fkiA1 PHE 15 H 0.16 0.26 0.07 -0.55 8.34 8.28 1fkiA1 PHE 15 HA -0.02 0.31 0.93 -0.75 4.62 5.10 1fkiA1 PHE 15 HB2 -0.01 -0.06 0.00 -0.04 3.15 3.04 1fkiA1 PHE 15 HB3 -0.01 0.29 0.05 -0.04 3.06 3.35 1fkiA1 PHE 15 HD2 -0.01 0.12 -0.41 -0.04 7.28 6.94 1fkiA1 PHE 15 HE2 -0.01 0.15 -0.42 -0.04 7.38 7.06 1fkiA1 PHE 15 HZ -0.01 0.03 -0.21 -0.04 7.32 7.09 1fkiA1 PRO 16 HA 0.00 -0.03 0.46 -0.51 4.44 4.36 1fkiA1 PRO 16 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.15 1fkiA1 PRO 16 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 1fkiA1 PRO 16 HG2 0.07 -0.03 0.05 -0.04 2.03 2.07 1fkiA1 PRO 16 HG3 0.02 0.03 -0.06 -0.04 2.03 1.99 1fkiA1 PRO 16 HD2 0.18 0.31 0.29 -0.04 3.68 4.42 1fkiA1 PRO 16 HD3 0.01 0.07 0.16 -0.04 3.65 3.85 1fkiA1 LYS 17 H -0.01 0.11 0.17 -0.55 8.42 8.14 1fkiA1 LYS 17 HA 0.02 0.21 0.90 -0.75 4.32 4.70 1fkiA1 LYS 17 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1fkiA1 LYS 17 HB3 0.00 0.09 -0.04 -0.04 1.79 1.81 1fkiA1 LYS 17 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1fkiA1 LYS 17 HG3 0.03 0.12 -0.11 -0.04 1.46 1.47 1fkiA1 LYS 17 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1fkiA1 LYS 17 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1fkiA1 LYS 17 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1fkiA1 LYS 17 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1fkiA1 ARG 18 H 0.01 0.14 0.11 -0.55 8.46 8.17 1fkiA1 ARG 18 HA 0.01 0.01 0.25 -0.75 4.34 3.86 1fkiA1 ARG 18 HB2 0.01 0.01 0.14 -0.04 1.90 2.01 1fkiA1 ARG 18 HB3 0.00 0.01 0.11 -0.04 1.80 1.89 1fkiA1 ARG 18 HG2 0.01 0.06 -0.06 -0.04 1.67 1.64 1fkiA1 ARG 18 HG3 0.02 -0.04 0.03 -0.04 1.67 1.63 1fkiA1 ARG 18 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1fkiA1 ARG 18 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1fkiA1 GLY 19 H -0.00 0.65 0.29 -0.55 8.43 8.82 1fkiA1 GLY 19 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1fkiA1 GLY 19 HA3 -0.01 0.11 0.51 -0.51 4.01 4.10 1fkiA1 GLN 20 H -0.04 0.50 -0.17 -0.55 8.47 8.22 1fkiA1 GLN 20 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1fkiA1 GLN 20 HE22 -0.03 0.07 -0.05 -0.04 7.69 7.64 1fkiA1 GLN 20 HA -0.05 0.17 0.71 -0.75 4.36 4.44 1fkiA1 GLN 20 HB2 -0.06 0.03 0.13 -0.04 2.15 2.20 1fkiA1 GLN 20 HB3 -0.07 -0.00 -0.01 -0.04 2.02 1.90 1fkiA1 GLN 20 HG2 -0.03 0.08 0.00 -0.04 2.40 2.41 1fkiA1 GLN 20 HG3 -0.02 0.04 -0.07 -0.04 2.39 2.30 1fkiA1 THR 21 H -0.08 0.39 0.19 -0.55 8.28 8.23 1fkiA1 THR 21 HA -0.19 0.23 0.76 -0.75 4.39 4.43 1fkiA1 THR 21 HB -0.08 -0.20 0.16 -0.04 4.32 4.15 1fkiA1 THR 21 HG23 -0.12 0.01 -0.23 -0.04 1.22 0.84 1fkiA1 CYS 22 H -0.50 0.59 0.34 -0.55 8.50 8.38 1fkiA1 CYS 22 HA -0.17 0.19 0.87 -0.75 4.58 4.71 1fkiA1 CYS 22 HB2 -1.05 -0.05 0.10 -0.04 2.97 1.93 1fkiA1 CYS 22 HB3 -0.20 0.03 -0.01 -0.04 2.97 2.75 1fkiA1 VAL 23 H -0.07 0.68 0.31 -0.55 8.24 8.61 1fkiA1 VAL 23 HA -0.02 0.24 0.84 -0.75 4.13 4.44 1fkiA1 VAL 23 HB -0.03 -0.12 0.12 -0.04 2.12 2.05 1fkiA1 VAL 23 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1fkiA1 VAL 23 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.65 1fkiA1 VAL 24 H 0.15 0.79 0.33 -0.55 8.24 8.95 1fkiA1 VAL 24 HA 0.10 0.19 1.22 -0.75 4.13 4.88 1fkiA1 VAL 24 HB 0.21 0.06 0.05 -0.04 2.12 2.39 1fkiA1 VAL 24 HG13 0.19 -0.02 -0.32 -0.04 0.97 0.78 1fkiA1 VAL 24 HG23 0.69 -0.00 -0.19 -0.04 0.95 1.41 1fkiA1 HIS 25 H 0.20 0.52 0.42 -0.55 8.41 9.00 1fkiA1 HIS 25 HA 0.19 0.13 0.84 -0.75 4.63 5.03 1fkiA1 HIS 25 HB2 0.08 0.04 0.15 -0.04 3.26 3.50 1fkiA1 HIS 25 HB3 0.07 -0.01 0.01 -0.04 3.20 3.23 1fkiA1 HIS 25 HD2 0.04 0.03 -0.06 -0.04 6.97 6.93 1fkiA1 HIS 25 HE1 0.03 0.06 -0.56 -0.04 7.75 7.23 1fkiA1 TYR 26 H 0.16 0.08 0.26 -0.55 8.29 8.25 1fkiA1 TYR 26 HA 0.19 0.42 0.92 -0.75 4.56 5.32 1fkiA1 TYR 26 HB2 0.46 0.10 0.04 -0.04 3.06 3.62 1fkiA1 TYR 26 HB3 0.45 -0.00 -0.18 -0.04 2.98 3.20 1fkiA1 TYR 26 HD2 0.41 0.01 -0.33 -0.04 7.15 7.20 1fkiA1 TYR 26 HE2 -0.06 0.05 -0.14 -0.04 6.85 6.66 1fkiA1 THR 27 H 0.29 0.63 0.39 -0.55 8.28 9.04 1fkiA1 THR 27 HA -0.10 0.13 1.03 -0.75 4.39 4.70 1fkiA1 THR 27 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 1fkiA1 THR 27 HG23 -0.11 0.03 -0.05 -0.04 1.22 1.05 1fkiA1 GLY 28 H -0.22 0.70 0.39 -0.55 8.43 8.76 1fkiA1 GLY 28 HA2 -0.92 0.19 1.00 -0.51 4.01 3.77 1fkiA1 GLY 28 HA3 -1.07 -0.02 0.34 -0.51 4.01 2.76 1fkiA1 MET 29 H -0.57 0.73 0.43 -0.55 8.47 8.52 1fkiA1 MET 29 HA -0.26 0.22 1.00 -0.75 4.52 4.72 1fkiA1 MET 29 HB2 -0.10 -0.01 -0.05 -0.04 2.15 1.95 1fkiA1 MET 29 HB3 -0.06 0.01 -0.17 -0.04 2.03 1.76 1fkiA1 MET 29 HG2 -0.12 0.11 -0.44 -0.04 2.63 2.14 1fkiA1 MET 29 HG3 -0.21 -0.17 -0.68 -0.04 2.56 1.46 1fkiA1 MET 29 HE3 -0.04 -0.01 -0.19 -0.04 2.10 1.82 1fkiA1 LEU 30 H 0.12 0.61 0.24 -0.55 8.37 8.79 1fkiA1 LEU 30 HA 0.12 0.24 0.89 -0.75 4.35 4.85 1fkiA1 LEU 30 HB2 0.07 -0.07 0.11 -0.04 1.64 1.72 1fkiA1 LEU 30 HB3 0.06 -0.04 0.19 -0.04 1.64 1.80 1fkiA1 LEU 30 HG 0.20 0.05 0.03 -0.04 1.64 1.88 1fkiA1 LEU 30 HD13 0.03 0.02 0.04 -0.04 0.93 0.99 1fkiA1 LEU 30 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 1fkiA1 GLU 31 H 0.05 0.25 0.14 -0.55 8.60 8.50 1fkiA1 GLU 31 HA 0.03 0.08 0.14 -0.75 4.29 3.79 1fkiA1 GLU 31 HB2 0.03 -0.02 0.09 -0.04 2.09 2.16 1fkiA1 GLU 31 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 1fkiA1 GLU 31 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 1fkiA1 GLU 31 HG3 0.05 0.09 0.03 -0.04 2.34 2.47 1fkiA1 ASP 32 H 0.03 0.04 -0.43 -0.55 8.40 7.48 1fkiA1 ASP 32 HA 0.01 0.18 0.61 -0.75 4.63 4.68 1fkiA1 ASP 32 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1fkiA1 ASP 32 HB3 0.02 0.00 0.06 -0.04 2.70 2.73 1fkiA1 GLY 33 H 0.01 0.50 -0.38 -0.55 8.43 8.01 1fkiA1 GLY 33 HA2 -0.02 0.02 0.21 -0.51 4.01 3.72 1fkiA1 GLY 33 HA3 -0.01 0.15 0.51 -0.51 4.01 4.15 1fkiA1 LYS 34 H 0.01 -0.00 -0.41 -0.55 8.42 7.47 1fkiA1 LYS 34 HA -0.00 0.09 0.48 -0.75 4.32 4.14 1fkiA1 LYS 34 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 1fkiA1 LYS 34 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 1fkiA1 LYS 34 HG2 0.03 0.06 -0.12 -0.04 1.46 1.39 1fkiA1 LYS 34 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1fkiA1 LYS 34 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1fkiA1 LYS 34 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.61 1fkiA1 LYS 34 HE2 0.07 -0.11 -0.10 -0.04 2.99 2.81 1fkiA1 LYS 34 HE3 0.08 0.12 -0.20 -0.04 2.99 2.94 1fkiA1 LYS 35 H -0.01 0.15 0.23 -0.55 8.42 8.24 1fkiA1 LYS 35 HA -0.19 0.19 0.51 -0.75 4.32 4.08 1fkiA1 LYS 35 HB2 -0.09 0.04 0.09 -0.04 1.87 1.87 1fkiA1 LYS 35 HB3 -0.05 -0.01 0.20 -0.04 1.79 1.89 1fkiA1 LYS 35 HG2 -0.08 -0.01 -0.26 -0.04 1.46 1.07 1fkiA1 LYS 35 HG3 -0.18 0.05 0.04 -0.04 1.46 1.33 1fkiA1 LYS 35 HD2 -0.09 -0.08 -0.13 -0.04 1.69 1.35 1fkiA1 LYS 35 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 1fkiA1 LYS 35 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1fkiA1 LYS 35 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.89 1fkiA1 PHE 36 H -0.51 0.64 0.44 -0.55 8.34 8.35 1fkiA1 PHE 36 HA -0.02 0.23 1.02 -0.75 4.62 5.10 1fkiA1 PHE 36 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.17 1fkiA1 PHE 36 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.01 1fkiA1 PHE 36 HD2 -0.05 0.00 -0.26 -0.04 7.28 6.94 1fkiA1 PHE 36 HE2 -0.06 0.06 -0.28 -0.04 7.38 7.05 1fkiA1 PHE 36 HZ -0.38 -0.03 -0.11 -0.04 7.32 6.75 1fkiA1 ASP 37 H -0.34 0.31 0.29 -0.55 8.40 8.10 1fkiA1 ASP 37 HA -0.01 0.13 0.32 -0.75 4.63 4.32 1fkiA1 ASP 37 HB2 0.20 0.23 0.01 -0.04 2.71 3.11 1fkiA1 ASP 37 HB3 0.16 -0.10 -0.08 -0.04 2.70 2.63 1fkiA1 SER 38 H -0.11 0.34 0.14 -0.55 8.46 8.29 1fkiA1 SER 38 HA -0.41 0.21 0.87 -0.75 4.49 4.40 1fkiA1 SER 38 HB2 -0.14 0.12 -0.02 -0.04 3.95 3.88 1fkiA1 SER 38 HB3 -0.11 0.01 0.06 -0.04 3.93 3.86 1fkiA1 SER 39 H -0.59 0.55 0.38 -0.55 8.46 8.25 1fkiA1 SER 39 HA -0.06 0.16 0.54 -0.75 4.49 4.38 1fkiA1 SER 39 HB2 0.16 0.55 0.23 -0.04 3.95 4.84 1fkiA1 SER 39 HB3 -0.06 -0.00 0.16 -0.04 3.93 3.99 1fkiA1 ARG 40 H -0.09 0.11 0.01 -0.55 8.46 7.93 1fkiA1 ARG 40 HA -0.26 0.10 0.37 -0.75 4.34 3.80 1fkiA1 ARG 40 HB2 -0.13 -0.03 0.08 -0.04 1.90 1.78 1fkiA1 ARG 40 HB3 -0.18 0.09 0.03 -0.04 1.80 1.70 1fkiA1 ARG 40 HG2 -0.73 0.05 0.02 -0.04 1.67 0.98 1fkiA1 ARG 40 HG3 -0.14 -0.12 0.08 -0.04 1.67 1.46 1fkiA1 ARG 40 HD2 -0.09 0.01 -0.06 -0.04 3.22 3.04 1fkiA1 ARG 40 HD3 -0.15 0.06 -0.03 -0.04 3.22 3.05 1fkiA1 ASP 41 H -0.09 0.01 -0.36 -0.55 8.40 7.42 1fkiA1 ASP 41 HA -0.04 0.09 0.28 -0.75 4.63 4.21 1fkiA1 ASP 41 HB2 -0.06 0.12 0.09 -0.04 2.71 2.83 1fkiA1 ASP 41 HB3 -0.03 0.05 0.02 -0.04 2.70 2.70 1fkiA1 ARG 42 H -0.00 0.27 -0.46 -0.55 8.46 7.71 1fkiA1 ARG 42 HA 0.01 0.24 1.02 -0.75 4.34 4.86 1fkiA1 ARG 42 HB2 0.03 -0.01 0.18 -0.04 1.90 2.06 1fkiA1 ARG 42 HB3 0.02 -0.03 0.06 -0.04 1.80 1.80 1fkiA1 ARG 42 HG2 0.02 -0.00 0.16 -0.04 1.67 1.81 1fkiA1 ARG 42 HG3 0.06 0.04 0.01 -0.04 1.67 1.74 1fkiA1 ARG 42 HD2 0.05 -0.00 0.02 -0.04 3.22 3.25 1fkiA1 ARG 42 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 1fkiA1 ASN 43 H 0.02 0.39 -0.35 -0.55 8.53 8.04 1fkiA1 ASN 43 HD21 0.03 -0.05 0.04 -0.04 7.03 7.01 1fkiA1 ASN 43 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 1fkiA1 ASN 43 HA 0.09 -0.06 0.32 -0.75 4.76 4.35 1fkiA1 ASN 43 HB2 0.01 0.03 0.00 -0.04 2.88 2.88 1fkiA1 ASN 43 HB3 0.04 0.07 0.09 -0.04 2.79 2.95 1fkiA1 LYS 44 H 0.17 0.42 -0.18 -0.55 8.42 8.28 1fkiA1 LYS 44 HA 0.08 0.19 0.87 -0.75 4.32 4.71 1fkiA1 LYS 44 HB2 0.07 0.08 -0.19 -0.04 1.87 1.80 1fkiA1 LYS 44 HB3 0.10 -0.07 -0.02 -0.04 1.79 1.76 1fkiA1 LYS 44 HG2 0.05 0.04 0.16 -0.04 1.46 1.67 1fkiA1 LYS 44 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 1fkiA1 LYS 44 HD2 0.07 -0.08 -0.00 -0.04 1.69 1.64 1fkiA1 LYS 44 HD3 0.08 0.18 -0.04 -0.04 1.68 1.86 1fkiA1 LYS 44 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1fkiA1 LYS 44 HE3 0.03 -0.07 0.01 -0.04 2.99 2.93 1fkiA1 PRO 45 HA -0.38 0.05 0.68 -0.51 4.44 4.29 1fkiA1 PRO 45 HB2 -0.06 -0.01 -0.04 -0.04 2.28 2.13 1fkiA1 PRO 45 HB3 -0.20 0.02 -0.01 -0.04 2.02 1.78 1fkiA1 PRO 45 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.98 1fkiA1 PRO 45 HG3 -0.18 0.01 -0.05 -0.04 2.03 1.78 1fkiA1 PRO 45 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1fkiA1 PRO 45 HD3 0.05 0.22 0.06 -0.04 3.65 3.93 1fkiA1 PHE 46 H 0.21 0.58 0.39 -0.55 8.34 8.96 1fkiA1 PHE 46 HA 0.12 0.16 0.80 -0.75 4.62 4.94 1fkiA1 PHE 46 HB2 0.39 -0.02 0.07 -0.04 3.15 3.55 1fkiA1 PHE 46 HB3 0.38 -0.06 0.06 -0.04 3.06 3.41 1fkiA1 PHE 46 HD2 0.20 -0.00 -0.09 -0.04 7.28 7.35 1fkiA1 PHE 46 HE2 -0.25 -0.03 -0.10 -0.04 7.38 6.97 1fkiA1 PHE 46 HZ -0.18 0.01 -0.08 -0.04 7.32 7.03 1fkiA1 LYS 47 H -0.58 0.25 0.17 -0.55 8.42 7.70 1fkiA1 LYS 47 HA -0.13 0.40 1.12 -0.75 4.32 4.95 1fkiA1 LYS 47 HB2 -0.16 -0.02 0.02 -0.04 1.87 1.67 1fkiA1 LYS 47 HB3 -0.13 -0.02 -0.06 -0.04 1.79 1.53 1fkiA1 LYS 47 HG2 -0.07 0.00 -0.15 -0.04 1.46 1.20 1fkiA1 LYS 47 HG3 -0.06 0.02 -0.36 -0.04 1.46 1.02 1fkiA1 LYS 47 HD2 -0.05 0.00 -0.08 -0.04 1.69 1.52 1fkiA1 LYS 47 HD3 -0.06 -0.03 -0.11 -0.04 1.68 1.43 1fkiA1 LYS 47 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.77 1fkiA1 LYS 47 HE3 -0.02 0.05 -0.11 -0.04 2.99 2.87 1fkiA1 PHE 48 H -0.24 0.55 0.29 -0.55 8.34 8.38 1fkiA1 PHE 48 HA -0.20 0.16 0.65 -0.75 4.62 4.48 1fkiA1 PHE 48 HB2 -0.03 -0.04 -0.04 -0.04 3.15 3.00 1fkiA1 PHE 48 HB3 -0.28 0.07 -0.28 -0.04 3.06 2.53 1fkiA1 PHE 48 HD2 0.11 0.04 -0.37 -0.04 7.28 7.02 1fkiA1 PHE 48 HE2 0.25 -0.02 -0.21 -0.04 7.38 7.36 1fkiA1 PHE 48 HZ 0.16 0.06 -0.17 -0.04 7.32 7.33 1fkiA1 MET 49 H 0.11 0.16 0.09 -0.55 8.47 8.29 1fkiA1 MET 49 HA -0.13 0.30 0.74 -0.75 4.52 4.68 1fkiA1 MET 49 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.10 1fkiA1 MET 49 HB3 0.03 -0.10 0.09 -0.04 2.03 2.01 1fkiA1 MET 49 HG2 -0.01 0.07 -0.26 -0.04 2.63 2.39 1fkiA1 MET 49 HG3 -0.04 0.15 -0.29 -0.04 2.56 2.34 1fkiA1 MET 49 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.04 1fkiA1 LEU 50 H -0.14 0.73 0.28 -0.55 8.37 8.69 1fkiA1 LEU 50 HA 0.19 -0.02 0.43 -0.75 4.35 4.20 1fkiA1 LEU 50 HB2 -0.14 0.09 0.09 -0.04 1.64 1.64 1fkiA1 LEU 50 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1fkiA1 LEU 50 HG 0.01 0.05 -0.22 -0.04 1.64 1.44 1fkiA1 LEU 50 HD13 0.05 -0.01 -0.30 -0.04 0.93 0.63 1fkiA1 LEU 50 HD23 0.18 -0.01 -0.03 -0.04 0.89 1.00 1fkiA1 GLY 51 H 0.13 0.14 0.19 -0.55 8.43 8.34 1fkiA1 GLY 51 HA2 0.05 0.05 0.36 -0.51 4.01 3.96 1fkiA1 GLY 51 HA3 0.04 0.15 0.66 -0.51 4.01 4.35 1fkiA1 LYS 52 H 0.08 0.43 -0.38 -0.55 8.42 8.00 1fkiA1 LYS 52 HA 0.03 0.20 0.60 -0.75 4.32 4.40 1fkiA1 LYS 52 HB2 0.04 0.01 0.02 -0.04 1.87 1.91 1fkiA1 LYS 52 HB3 0.08 -0.08 0.09 -0.04 1.79 1.84 1fkiA1 LYS 52 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 1fkiA1 LYS 52 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 1fkiA1 LYS 52 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1fkiA1 LYS 52 HD3 0.04 -0.06 0.02 -0.04 1.68 1.64 1fkiA1 LYS 52 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1fkiA1 LYS 52 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1fkiA1 GLN 53 H 0.06 -0.00 -0.30 -0.55 8.47 7.69 1fkiA1 GLN 53 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 1fkiA1 GLN 53 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1fkiA1 GLN 53 HA 0.02 0.00 0.27 -0.75 4.36 3.90 1fkiA1 GLN 53 HB2 0.01 0.18 0.26 -0.04 2.15 2.55 1fkiA1 GLN 53 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.12 1fkiA1 GLN 53 HG2 0.02 0.05 -0.54 -0.04 2.40 1.88 1fkiA1 GLN 53 HG3 0.00 0.01 -0.08 -0.04 2.39 2.28 1fkiA1 GLU 54 H 0.06 -0.00 -0.27 -0.55 8.60 7.84 1fkiA1 GLU 54 HA 0.01 0.24 0.67 -0.75 4.29 4.45 1fkiA1 GLU 54 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1fkiA1 GLU 54 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 1fkiA1 GLU 54 HG2 0.12 -0.07 -0.01 -0.04 2.34 2.33 1fkiA1 GLU 54 HG3 0.07 0.02 -0.22 -0.04 2.34 2.17 1fkiA1 VAL 55 H -0.05 0.09 -0.30 -0.55 8.24 7.43 1fkiA1 VAL 55 HA -0.25 0.23 0.73 -0.75 4.13 4.09 1fkiA1 VAL 55 HB -0.62 -0.04 0.00 -0.04 2.12 1.42 1fkiA1 VAL 55 HG13 -0.35 0.01 -0.21 -0.04 0.97 0.38 1fkiA1 VAL 55 HG23 -0.39 -0.01 -0.20 -0.04 0.95 0.31 1fkiA1 ILE 56 H -0.39 0.11 0.04 -0.55 8.25 7.47 1fkiA1 ILE 56 HA -0.18 0.18 0.30 -0.75 4.18 3.72 1fkiA1 ILE 56 HB -0.21 0.20 0.20 -0.04 1.89 2.03 1fkiA1 ILE 56 HG12 -0.43 -0.05 0.06 -0.04 1.49 1.02 1fkiA1 ILE 56 HG13 -0.02 -0.24 -0.10 -0.04 1.21 0.82 1fkiA1 ILE 56 HG23 -0.71 0.03 -0.04 -0.04 0.93 0.17 1fkiA1 ILE 56 HD13 -0.11 0.03 -0.04 -0.04 0.88 0.72 1fkiA1 ARG 57 H -0.10 0.28 0.15 -0.55 8.46 8.24 1fkiA1 ARG 57 HA -0.00 0.02 0.38 -0.75 4.34 3.98 1fkiA1 ARG 57 HB2 -0.14 0.07 0.17 -0.04 1.90 1.95 1fkiA1 ARG 57 HB3 -0.18 0.07 0.20 -0.04 1.80 1.85 1fkiA1 ARG 57 HG2 -0.10 -0.04 -0.09 -0.04 1.67 1.40 1fkiA1 ARG 57 HG3 -0.09 -0.02 0.08 -0.04 1.67 1.59 1fkiA1 ARG 57 HD2 -0.29 0.03 0.05 -0.04 3.22 2.96 1fkiA1 ARG 57 HD3 -0.88 0.06 0.04 -0.04 3.22 2.40 1fkiA1 GLY 58 H 0.12 0.67 -0.04 -0.55 8.43 8.63 1fkiA1 GLY 58 HA2 0.24 0.05 0.33 -0.51 4.01 4.11 1fkiA1 GLY 58 HA3 0.18 0.10 0.18 -0.51 4.01 3.96 1fkiA1 TRP 59 H 0.20 0.30 -0.44 -0.55 7.97 7.48 1fkiA1 TRP 59 HE1 -2.34 0.02 -0.13 -0.04 10.20 7.70 1fkiA1 TRP 59 HA -0.14 0.08 0.52 -0.75 4.62 4.33 1fkiA1 TRP 59 HB2 -0.32 0.11 -0.01 -0.04 3.23 2.97 1fkiA1 TRP 59 HB3 -0.44 -0.00 -0.17 -0.04 3.23 2.57 1fkiA1 TRP 59 HD1 -0.47 -0.03 -0.18 -0.04 7.22 6.50 1fkiA1 TRP 59 HE3 -0.87 -0.01 -0.17 -0.04 7.59 6.50 1fkiA1 TRP 59 HZ2 -0.74 -0.01 -0.15 -0.04 7.44 6.49 1fkiA1 TRP 59 HZ3 0.21 0.02 -0.18 -0.04 7.13 7.14 1fkiA1 TRP 59 HH2 -0.27 -0.02 -0.18 -0.04 7.19 6.68 1fkiA1 GLU 60 H 0.12 0.45 -0.13 -0.55 8.60 8.49 1fkiA1 GLU 60 HA 0.24 -0.00 0.37 -0.75 4.29 4.14 1fkiA1 GLU 60 HB2 0.08 0.09 0.05 -0.04 2.09 2.27 1fkiA1 GLU 60 HB3 0.08 0.09 0.07 -0.04 1.99 2.19 1fkiA1 GLU 60 HG2 0.10 0.07 0.01 -0.04 2.34 2.48 1fkiA1 GLU 60 HG3 0.21 -0.02 0.09 -0.04 2.34 2.57 1fkiA1 GLU 61 H 0.11 0.66 -0.07 -0.55 8.60 8.76 1fkiA1 GLU 61 HA 0.07 0.10 0.44 -0.75 4.29 4.14 1fkiA1 GLU 61 HB2 0.15 0.01 0.06 -0.04 2.09 2.27 1fkiA1 GLU 61 HB3 0.09 0.02 -0.00 -0.04 1.99 2.05 1fkiA1 GLU 61 HG2 0.08 -0.00 -0.05 -0.04 2.34 2.33 1fkiA1 GLU 61 HG3 0.10 0.05 0.04 -0.04 2.34 2.49 1fkiA1 GLY 62 H 0.04 0.28 -0.36 -0.55 8.43 7.84 1fkiA1 GLY 62 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1fkiA1 GLY 62 HA3 -0.07 0.11 0.27 -0.51 4.01 3.81 1fkiA1 VAL 63 H -0.02 0.54 -0.13 -0.55 8.24 8.08 1fkiA1 VAL 63 HA -0.05 0.03 0.23 -0.75 4.13 3.59 1fkiA1 VAL 63 HB 0.25 0.08 -0.01 -0.04 2.12 2.41 1fkiA1 VAL 63 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 1fkiA1 VAL 63 HG23 -0.27 -0.01 -0.05 -0.04 0.95 0.58 1fkiA1 ALA 64 H 0.08 0.30 -0.47 -0.55 8.40 7.77 1fkiA1 ALA 64 HA 0.08 -0.00 0.36 -0.75 4.34 4.03 1fkiA1 ALA 64 HB3 0.06 0.03 0.06 -0.04 1.41 1.51 1fkiA1 GLN 65 H 0.06 0.37 -0.65 -0.55 8.47 7.70 1fkiA1 GLN 65 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1fkiA1 GLN 65 HE22 -0.01 -0.06 -0.11 -0.04 7.69 7.47 1fkiA1 GLN 65 HA 0.08 0.19 0.88 -0.75 4.36 4.75 1fkiA1 GLN 65 HB2 0.01 -0.08 0.15 -0.04 2.15 2.18 1fkiA1 GLN 65 HB3 -0.00 -0.02 -0.05 -0.04 2.02 1.91 1fkiA1 GLN 65 HG2 0.02 0.34 0.14 -0.04 2.40 2.86 1fkiA1 GLN 65 HG3 0.02 -0.11 -0.02 -0.04 2.39 2.25 1fkiA1 MET 66 H 0.16 0.47 -0.39 -0.55 8.47 8.16 1fkiA1 MET 66 HA 0.10 0.09 0.83 -0.75 4.52 4.79 1fkiA1 MET 66 HB2 0.01 0.12 0.09 -0.04 2.15 2.32 1fkiA1 MET 66 HB3 -0.02 -0.03 0.01 -0.04 2.03 1.94 1fkiA1 MET 66 HG2 -0.01 -0.04 -0.13 -0.04 2.63 2.42 1fkiA1 MET 66 HG3 -0.00 0.17 -0.24 -0.04 2.56 2.45 1fkiA1 MET 66 HE3 -0.05 -0.01 -0.23 -0.04 2.10 1.77 1fkiA1 SER 67 H -0.14 0.08 0.17 -0.55 8.46 8.02 1fkiA1 SER 67 HA -0.51 0.49 1.07 -0.75 4.49 4.79 1fkiA1 SER 67 HB2 -0.51 -0.16 0.14 -0.04 3.95 3.38 1fkiA1 SER 67 HB3 -1.57 0.12 -0.17 -0.04 3.93 2.26 1fkiA1 VAL 68 H -0.21 0.44 0.28 -0.55 8.24 8.19 1fkiA1 VAL 68 HA -0.08 0.10 0.37 -0.75 4.13 3.77 1fkiA1 VAL 68 HB -0.09 -0.09 0.19 -0.04 2.12 2.08 1fkiA1 VAL 68 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 1fkiA1 VAL 68 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.84 1fkiA1 GLY 69 H -0.04 0.72 0.34 -0.55 8.43 8.91 1fkiA1 GLY 69 HA2 -0.02 0.03 0.41 -0.51 4.01 3.93 1fkiA1 GLY 69 HA3 -0.03 0.06 0.77 -0.51 4.01 4.30 1fkiA1 GLN 70 H -0.06 0.33 -0.03 -0.55 8.47 8.17 1fkiA1 GLN 70 HE21 0.03 0.10 -0.03 -0.04 6.97 7.03 1fkiA1 GLN 70 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 1fkiA1 GLN 70 HA -0.02 0.26 0.19 -0.75 4.36 4.03 1fkiA1 GLN 70 HB2 -0.07 -0.11 0.18 -0.04 2.15 2.11 1fkiA1 GLN 70 HB3 -0.04 -0.04 0.12 -0.04 2.02 2.03 1fkiA1 GLN 70 HG2 -0.01 0.04 -0.16 -0.04 2.40 2.23 1fkiA1 GLN 70 HG3 -0.02 0.02 0.13 -0.04 2.39 2.49 1fkiA1 ARG 71 H -0.01 0.70 0.39 -0.55 8.46 8.98 1fkiA1 ARG 71 HA 0.01 0.29 1.05 -0.75 4.34 4.93 1fkiA1 ARG 71 HB2 0.01 0.07 0.05 -0.04 1.90 1.99 1fkiA1 ARG 71 HB3 0.01 -0.15 0.23 -0.04 1.80 1.84 1fkiA1 ARG 71 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.49 1fkiA1 ARG 71 HG3 0.03 0.05 -0.11 -0.04 1.67 1.60 1fkiA1 ARG 71 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 1fkiA1 ARG 71 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1fkiA1 ALA 72 H -0.01 0.68 0.39 -0.55 8.40 8.91 1fkiA1 ALA 72 HA -0.00 0.07 1.07 -0.75 4.34 4.72 1fkiA1 ALA 72 HB3 -0.02 -0.00 -0.17 -0.04 1.41 1.17 1fkiA1 LYS 73 H 0.00 0.74 0.35 -0.55 8.42 8.96 1fkiA1 LYS 73 HA 0.03 0.22 1.00 -0.75 4.32 4.82 1fkiA1 LYS 73 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1fkiA1 LYS 73 HB3 0.01 -0.00 0.24 -0.04 1.79 1.99 1fkiA1 LYS 73 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.25 1fkiA1 LYS 73 HG3 0.03 -0.00 -0.07 -0.04 1.46 1.37 1fkiA1 LYS 73 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 1fkiA1 LYS 73 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1fkiA1 LYS 73 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1fkiA1 LYS 73 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1fkiA1 LEU 74 H 0.05 0.73 0.35 -0.55 8.37 8.96 1fkiA1 LEU 74 HA 0.00 0.39 1.14 -0.75 4.35 5.13 1fkiA1 LEU 74 HB2 0.05 -0.10 0.07 -0.04 1.64 1.63 1fkiA1 LEU 74 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 1fkiA1 LEU 74 HG -0.17 0.02 -0.08 -0.04 1.64 1.37 1fkiA1 LEU 74 HD13 -0.41 -0.01 -0.13 -0.04 0.93 0.35 1fkiA1 LEU 74 HD23 -0.09 -0.01 -0.30 -0.04 0.89 0.46 1fkiA1 THR 75 H 0.02 0.63 0.31 -0.55 8.28 8.69 1fkiA1 THR 75 HA 0.08 0.24 0.98 -0.75 4.39 4.94 1fkiA1 THR 75 HB 0.02 -0.05 0.19 -0.04 4.32 4.44 1fkiA1 THR 75 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 1fkiA1 ILE 76 H 0.13 0.78 0.31 -0.55 8.25 8.92 1fkiA1 ILE 76 HA 0.04 0.27 0.91 -0.75 4.18 4.64 1fkiA1 ILE 76 HB 0.24 -0.02 0.07 -0.04 1.89 2.14 1fkiA1 ILE 76 HG12 0.10 0.01 -0.20 -0.04 1.49 1.36 1fkiA1 ILE 76 HG13 0.15 -0.07 -0.53 -0.04 1.21 0.72 1fkiA1 ILE 76 HG23 0.16 0.01 -0.26 -0.04 0.93 0.81 1fkiA1 ILE 76 HD13 0.28 -0.02 -0.25 -0.04 0.88 0.85 1fkiA1 SER 77 H -0.01 0.77 0.33 -0.55 8.46 9.01 1fkiA1 SER 77 HA 0.06 0.09 0.57 -0.75 4.49 4.46 1fkiA1 SER 77 HB2 0.06 -0.10 0.07 -0.04 3.95 3.95 1fkiA1 SER 77 HB3 0.01 0.09 0.13 -0.04 3.93 4.11 1fkiA1 PRO 78 HA 0.11 0.05 0.40 -0.51 4.44 4.49 1fkiA1 PRO 78 HB2 0.13 -0.05 -0.02 -0.04 2.28 2.30 1fkiA1 PRO 78 HB3 0.11 0.10 -0.09 -0.04 2.02 2.10 1fkiA1 PRO 78 HG2 0.14 -0.03 0.02 -0.04 2.03 2.13 1fkiA1 PRO 78 HG3 0.15 0.21 -0.13 -0.04 2.03 2.22 1fkiA1 PRO 78 HD2 0.08 0.10 0.17 -0.04 3.68 3.99 1fkiA1 PRO 78 HD3 0.10 0.19 -0.24 -0.04 3.65 3.66 1fkiA1 ASP 79 H 0.14 0.20 -0.27 -0.55 8.40 7.92 1fkiA1 ASP 79 HA 0.07 0.05 0.49 -0.75 4.63 4.49 1fkiA1 ASP 79 HB2 0.10 0.04 0.10 -0.04 2.71 2.90 1fkiA1 ASP 79 HB3 0.11 -0.01 0.07 -0.04 2.70 2.83 1fkiA1 TYR 80 H 0.24 0.52 -0.47 -0.55 8.29 8.03 1fkiA1 TYR 80 HA -0.01 0.17 0.83 -0.75 4.56 4.80 1fkiA1 TYR 80 HB2 0.03 0.21 -0.00 -0.04 3.06 3.25 1fkiA1 TYR 80 HB3 0.02 -0.22 0.05 -0.04 2.98 2.79 1fkiA1 TYR 80 HD2 0.02 -0.11 -0.30 -0.04 7.15 6.71 1fkiA1 TYR 80 HE2 0.01 0.01 -0.07 -0.04 6.85 6.77 1fkiA1 ALA 81 H 0.04 0.38 -0.42 -0.55 8.40 7.85 1fkiA1 ALA 81 HA -0.20 0.03 0.78 -0.75 4.34 4.20 1fkiA1 ALA 81 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1fkiA1 TYR 82 H 0.12 0.19 0.16 -0.55 8.29 8.21 1fkiA1 TYR 82 HA -0.01 0.25 0.87 -0.75 4.56 4.93 1fkiA1 TYR 82 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.01 1fkiA1 TYR 82 HB3 -0.01 0.13 0.08 -0.04 2.98 3.14 1fkiA1 TYR 82 HD2 0.02 0.04 -0.06 -0.04 7.15 7.10 1fkiA1 TYR 82 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1fkiA1 GLY 83 H 0.05 0.41 0.00 -0.55 8.43 8.35 1fkiA1 GLY 83 HA2 0.01 0.02 0.16 -0.51 4.01 3.70 1fkiA1 GLY 83 HA3 -0.01 0.03 0.31 -0.51 4.01 3.82 1fkiA1 ALA 84 H -0.11 0.17 0.23 -0.55 8.40 8.15 1fkiA1 ALA 84 HA -0.64 0.05 0.57 -0.75 4.34 3.57 1fkiA1 ALA 84 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1fkiA1 THR 85 H -0.05 0.17 0.05 -0.55 8.28 7.90 1fkiA1 THR 85 HA -0.06 0.09 0.62 -0.75 4.39 4.29 1fkiA1 THR 85 HB -0.04 0.10 0.01 -0.04 4.32 4.35 1fkiA1 THR 85 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.16 1fkiA1 GLY 86 H -0.01 0.21 -0.26 -0.55 8.43 7.83 1fkiA1 GLY 86 HA2 -0.02 -0.06 0.03 -0.51 4.01 3.46 1fkiA1 GLY 86 HA3 -0.08 0.18 0.06 -0.51 4.01 3.66 1fkiA1 HIS 87 H -0.17 0.62 0.15 -0.55 8.41 8.46 1fkiA1 HIS 87 HA -0.33 0.22 0.81 -0.75 4.63 4.58 1fkiA1 HIS 87 HB2 -0.99 -0.03 -0.10 -0.04 3.26 2.09 1fkiA1 HIS 87 HB3 -0.43 -0.17 0.19 -0.04 3.20 2.74 1fkiA1 HIS 87 HD2 -0.45 0.01 -0.00 -0.04 6.97 6.48 1fkiA1 HIS 87 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.59 1fkiA1 PRO 88 HA -0.13 0.02 0.27 -0.51 4.44 4.09 1fkiA1 PRO 88 HB2 -0.14 0.02 0.11 -0.04 2.28 2.23 1fkiA1 PRO 88 HB3 -0.12 0.04 0.07 -0.04 2.02 1.97 1fkiA1 PRO 88 HG2 -0.32 0.01 0.08 -0.04 2.03 1.76 1fkiA1 PRO 88 HG3 -0.18 0.05 0.05 -0.04 2.03 1.91 1fkiA1 PRO 88 HD2 -0.51 0.12 0.15 -0.04 3.68 3.40 1fkiA1 PRO 88 HD3 -0.22 0.27 -0.08 -0.04 3.65 3.58 1fkiA1 GLY 89 H -0.07 0.15 0.08 -0.55 8.43 8.03 1fkiA1 GLY 89 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.80 1fkiA1 GLY 89 HA3 -0.04 0.14 0.67 -0.51 4.01 4.28 1fkiA1 ILE 90 H -0.06 0.41 -0.34 -0.55 8.25 7.70 1fkiA1 ILE 90 HA -0.05 0.15 0.79 -0.75 4.18 4.31 1fkiA1 ILE 90 HB -0.05 -0.01 0.09 -0.04 1.89 1.87 1fkiA1 ILE 90 HG12 0.02 0.02 0.00 -0.04 1.49 1.50 1fkiA1 ILE 90 HG13 0.00 0.06 -0.37 -0.04 1.21 0.86 1fkiA1 ILE 90 HG23 -0.26 -0.02 -0.08 -0.04 0.93 0.54 1fkiA1 ILE 90 HD13 0.09 -0.00 -0.09 -0.04 0.88 0.84 1fkiA1 ILE 91 H -0.15 0.56 0.26 -0.55 8.25 8.36 1fkiA1 ILE 91 HA -0.20 0.21 0.78 -0.75 4.18 4.21 1fkiA1 ILE 91 HB -0.28 -0.12 0.14 -0.04 1.89 1.60 1fkiA1 ILE 91 HG12 -0.71 0.04 -0.11 -0.04 1.49 0.67 1fkiA1 ILE 91 HG13 -0.72 -0.04 -0.32 -0.04 1.21 0.09 1fkiA1 ILE 91 HG23 -0.05 0.05 -0.08 -0.04 0.93 0.80 1fkiA1 ILE 91 HD13 -0.54 -0.01 -0.08 -0.04 0.88 0.20 1fkiA1 PRO 92 HA -0.05 0.14 0.58 -0.51 4.44 4.61 1fkiA1 PRO 92 HB2 0.00 0.14 0.01 -0.04 2.28 2.40 1fkiA1 PRO 92 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1fkiA1 PRO 92 HG2 -0.00 -0.03 0.04 -0.04 2.03 2.00 1fkiA1 PRO 92 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1fkiA1 PRO 92 HD2 -0.08 0.04 0.27 -0.04 3.68 3.87 1fkiA1 PRO 92 HD3 -0.06 0.29 0.09 -0.04 3.65 3.93 1fkiA1 PRO 93 HA -0.11 0.03 0.48 -0.51 4.44 4.33 1fkiA1 PRO 93 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.16 1fkiA1 PRO 93 HB3 -0.10 0.58 0.18 -0.04 2.02 2.64 1fkiA1 PRO 93 HG2 0.02 -0.03 0.10 -0.04 2.03 2.07 1fkiA1 PRO 93 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1fkiA1 PRO 93 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1fkiA1 PRO 93 HD3 -0.05 0.26 -0.04 -0.04 3.65 3.78 1fkiA1 HIS 94 H -0.15 0.65 0.26 -0.55 8.41 8.63 1fkiA1 HIS 94 HA 0.05 -0.08 0.26 -0.75 4.63 4.11 1fkiA1 HIS 94 HB2 0.02 0.20 -0.18 -0.04 3.26 3.26 1fkiA1 HIS 94 HB3 0.03 -0.04 0.16 -0.04 3.20 3.30 1fkiA1 HIS 94 HD2 0.01 0.07 -0.18 -0.04 6.97 6.83 1fkiA1 HIS 94 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1fkiA1 ALA 95 H 0.06 0.17 -0.24 -0.55 8.40 7.84 1fkiA1 ALA 95 HA 0.07 0.14 0.85 -0.75 4.34 4.66 1fkiA1 ALA 95 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1fkiA1 THR 96 H 0.07 0.14 0.22 -0.55 8.28 8.15 1fkiA1 THR 96 HA 0.09 0.20 0.80 -0.75 4.39 4.73 1fkiA1 THR 96 HB 0.06 -0.09 0.13 -0.04 4.32 4.38 1fkiA1 THR 96 HG23 0.06 0.02 -0.20 -0.04 1.22 1.06 1fkiA1 LEU 97 H 0.14 0.60 0.29 -0.55 8.37 8.85 1fkiA1 LEU 97 HA 0.13 0.21 0.93 -0.75 4.35 4.86 1fkiA1 LEU 97 HB2 0.27 -0.00 0.08 -0.04 1.64 1.94 1fkiA1 LEU 97 HB3 0.35 -0.01 -0.06 -0.04 1.64 1.88 1fkiA1 LEU 97 HG 0.29 0.02 -0.06 -0.04 1.64 1.85 1fkiA1 LEU 97 HD13 0.07 0.04 -0.25 -0.04 0.93 0.75 1fkiA1 LEU 97 HD23 0.40 -0.02 -0.07 -0.04 0.89 1.15 1fkiA1 VAL 98 H 0.01 0.73 0.30 -0.55 8.24 8.72 1fkiA1 VAL 98 HA 0.11 0.35 1.07 -0.75 4.13 4.91 1fkiA1 VAL 98 HB -0.01 -0.02 -0.05 -0.04 2.12 2.00 1fkiA1 VAL 98 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1fkiA1 VAL 98 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 1fkiA1 PHE 99 H 0.22 0.66 0.33 -0.55 8.34 9.00 1fkiA1 PHE 99 HA 0.10 0.30 1.21 -0.75 4.62 5.48 1fkiA1 PHE 99 HB2 0.10 -0.03 0.06 -0.04 3.15 3.23 1fkiA1 PHE 99 HB3 0.19 0.01 -0.12 -0.04 3.06 3.10 1fkiA1 PHE 99 HD2 0.36 0.02 -0.25 -0.04 7.28 7.37 1fkiA1 PHE 99 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 1fkiA1 PHE 99 HZ 0.21 0.01 -0.09 -0.04 7.32 7.41 1fkiA1 ASP 100 H 0.19 0.70 0.41 -0.55 8.40 9.15 1fkiA1 ASP 100 HA 0.07 0.23 0.93 -0.75 4.63 5.11 1fkiA1 ASP 100 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 1fkiA1 ASP 100 HB3 0.07 -0.10 0.29 -0.04 2.70 2.92 1fkiA1 VAL 101 H 0.02 0.76 0.36 -0.55 8.24 8.83 1fkiA1 VAL 101 HA 0.13 0.23 1.09 -0.75 4.13 4.83 1fkiA1 VAL 101 HB -0.18 -0.00 0.01 -0.04 2.12 1.91 1fkiA1 VAL 101 HG13 -0.26 -0.00 -0.19 -0.04 0.97 0.48 1fkiA1 VAL 101 HG23 -0.48 -0.01 -0.27 -0.04 0.95 0.15 1fkiA1 GLU 102 H 0.12 0.60 0.37 -0.55 8.60 9.15 1fkiA1 GLU 102 HA 0.02 0.36 1.16 -0.75 4.29 5.08 1fkiA1 GLU 102 HB2 0.07 -0.02 -0.00 -0.04 2.09 2.09 1fkiA1 GLU 102 HB3 0.13 -0.14 0.20 -0.04 1.99 2.14 1fkiA1 GLU 102 HG2 0.05 -0.05 -0.35 -0.04 2.34 1.95 1fkiA1 GLU 102 HG3 0.03 0.21 -0.14 -0.04 2.34 2.41 1fkiA1 LEU 103 H -0.00 0.67 0.15 -0.55 8.37 8.64 1fkiA1 LEU 103 HA 0.03 0.10 0.76 -0.75 4.35 4.48 1fkiA1 LEU 103 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.58 1fkiA1 LEU 103 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 1fkiA1 LEU 103 HG -0.04 -0.09 -0.25 -0.04 1.64 1.22 1fkiA1 LEU 103 HD13 -0.03 0.04 -0.03 -0.04 0.93 0.87 1fkiA1 LEU 103 HD23 -0.05 0.00 -0.31 -0.04 0.89 0.49 1fkiA1 LEU 104 H 0.03 0.55 0.45 -0.55 8.37 8.85 1fkiA1 LEU 104 HA 0.01 0.07 0.51 -0.75 4.35 4.19 1fkiA1 LEU 104 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 1fkiA1 LEU 104 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1fkiA1 LEU 104 HG 0.06 0.05 -0.02 -0.04 1.64 1.70 1fkiA1 LEU 104 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.69 1fkiA1 LEU 104 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 1fkiA1 LYS 105 H -0.02 0.39 0.24 -0.55 8.42 8.48 1fkiA1 LYS 105 HA -0.03 0.07 0.38 -0.75 4.32 3.98 1fkiA1 LYS 105 HB2 -0.03 -0.04 0.18 -0.04 1.87 1.94 1fkiA1 LYS 105 HB3 -0.02 0.22 -0.03 -0.04 1.79 1.92 1fkiA1 LYS 105 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.16 1fkiA1 LYS 105 HG3 -0.03 -0.06 -0.27 -0.04 1.46 1.06 1fkiA1 LYS 105 HD2 -0.03 0.11 -0.06 -0.04 1.69 1.68 1fkiA1 LYS 105 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 1fkiA1 LYS 105 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1fkiA1 LYS 105 HE3 -0.02 -0.05 -0.15 -0.04 2.99 2.73 1fkiA1 LEU 106 H -0.04 0.23 0.19 -0.55 8.37 8.20 1fkiA1 LEU 106 HA -0.07 0.31 1.02 -0.75 4.35 4.85 1fkiA1 LEU 106 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 1fkiA1 LEU 106 HB3 -0.05 0.07 0.01 -0.04 1.64 1.63 1fkiA1 LEU 106 HG -0.05 -0.10 -0.29 -0.04 1.64 1.16 1fkiA1 LEU 106 HD13 -0.04 0.00 -0.21 -0.04 0.93 0.65 1fkiA1 LEU 106 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.74 1fkiA1 GLU 107 H -0.07 0.55 0.22 -0.55 8.60 8.75 1fkiA1 GLU 107 HA -0.04 0.19 0.47 -0.75 4.29 4.16 1fkiA1 GLU 107 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1fkiA1 GLU 107 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 1fkiA1 GLU 107 HG2 -0.03 0.08 -0.17 -0.04 2.34 2.19 1fkiA1 GLU 107 HG3 -0.05 -0.06 -0.53 -0.04 2.34 1.66