============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 1 0.900 63.631 -8.408 -11.441 -99.200 -91.000 PHE 11 1.000 53.031 18.531 -4.941 -99.200 -91.000 TYR 14 0.840 55.805 25.896 0.630 -99.200 -91.000 TRP 30 1.040 21.784 20.708 11.561 -99.200 -91.000 TRP6 30 1.020 20.380 19.157 12.660 -99.200 -91.000 HIS 34 0.900 18.696 22.468 13.861 -99.200 -91.000 PHE 37 1.000 12.309 28.139 12.885 -99.200 -91.000 HIS 41 0.900 20.168 36.409 8.399 -99.200 -91.000 TYR 47 0.840 34.684 27.855 9.573 -99.200 -91.000 TYR 71 0.840 36.292 33.381 2.766 -99.200 -91.000 PHE 75 1.000 44.276 29.797 4.300 -99.200 -91.000 HIS 84 0.900 41.993 14.249 -0.855 -99.200 -91.000 PHE 90 1.000 33.277 22.730 7.890 -99.200 -91.000 HIS 91 0.900 25.858 29.508 9.646 -99.200 -91.000 TYR 97 0.840 31.557 19.460 17.357 -99.200 -91.000 HIS 99 0.900 24.607 24.232 11.721 -99.200 -91.000 PHE 100 1.000 29.916 19.722 3.896 -99.200 -91.000 PHE 108 1.000 48.072 17.899 -3.366 -99.200 -91.000 PHE 121 1.000 42.896 25.654 -11.399 -99.200 -91.000 TRP 124 1.040 35.322 31.732 -11.103 -99.200 -91.000 TRP6 124 1.020 34.478 32.612 -9.069 -99.200 -91.000 PHE 134 1.000 39.892 33.113 -9.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk9A1 HIS -9 HA 0.00 -0.11 0.22 -0.75 4.63 3.98 2fk9A1 HIS -9 HB2 0.00 -0.01 0.01 -0.04 3.26 3.21 2fk9A1 HIS -9 HB3 0.00 0.05 -0.05 -0.04 3.20 3.16 2fk9A1 HIS -9 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 2fk9A1 HIS -9 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 2fk9A1 SER -8 H 0.02 0.06 0.09 -0.55 8.46 8.09 2fk9A1 SER -8 HA 0.03 0.07 0.39 -0.75 4.49 4.22 2fk9A1 SER -8 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 2fk9A1 SER -8 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 2fk9A1 SER -7 H 0.02 0.16 0.18 -0.55 8.46 8.28 2fk9A1 SER -7 HA 0.02 0.23 0.85 -0.75 4.49 4.84 2fk9A1 SER -7 HB2 0.01 0.00 0.21 -0.04 3.95 4.14 2fk9A1 SER -7 HB3 0.02 0.08 0.09 -0.04 3.93 4.08 2fk9A1 GLY -6 H 0.02 0.03 -0.17 -0.55 8.43 7.75 2fk9A1 GLY -6 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 2fk9A1 GLY -6 HA3 0.01 -0.02 0.30 -0.51 4.01 3.80 2fk9A1 LEU -5 H 0.02 0.07 -0.56 -0.55 8.37 7.35 2fk9A1 LEU -5 HA 0.01 -0.03 0.31 -0.75 4.35 3.88 2fk9A1 LEU -5 HB2 0.01 0.01 -0.05 -0.04 1.64 1.57 2fk9A1 LEU -5 HB3 0.01 0.06 -0.15 -0.04 1.64 1.53 2fk9A1 LEU -5 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 2fk9A1 LEU -5 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2fk9A1 LEU -5 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2fk9A1 VAL -4 H 0.01 0.07 0.19 -0.55 8.24 7.95 2fk9A1 VAL -4 HA 0.01 0.12 0.51 -0.75 4.13 4.02 2fk9A1 VAL -4 HB 0.01 -0.08 0.28 -0.04 2.12 2.29 2fk9A1 VAL -4 HG13 0.01 0.08 0.20 -0.04 0.97 1.23 2fk9A1 VAL -4 HG23 0.01 0.01 0.16 -0.04 0.95 1.09 2fk9A1 PRO -3 HA 0.01 0.12 0.25 -0.51 4.44 4.31 2fk9A1 PRO -3 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 2fk9A1 PRO -3 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 2fk9A1 PRO -3 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2fk9A1 PRO -3 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2fk9A1 PRO -3 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 2fk9A1 PRO -3 HD3 0.01 0.32 0.24 -0.04 3.65 4.17 2fk9A1 THR 5 HA 0.02 -0.04 0.45 -0.75 4.39 4.07 2fk9A1 THR 5 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 2fk9A1 THR 5 HG23 0.02 0.00 -1.87 -0.04 1.22 -0.67 2fk9A1 MET 6 H 0.04 0.18 0.18 -0.55 8.47 8.32 2fk9A1 MET 6 HA 0.03 0.06 0.24 -0.75 4.52 4.09 2fk9A1 MET 6 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 2fk9A1 MET 6 HB3 0.02 0.19 -0.58 -0.04 2.03 1.63 2fk9A1 MET 6 HG2 0.06 -0.06 -0.33 -0.04 2.63 2.26 2fk9A1 MET 6 HG3 0.05 0.02 -0.13 -0.04 2.56 2.46 2fk9A1 MET 6 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 2fk9A1 LYS 7 H 0.02 0.15 0.11 -0.55 8.42 8.15 2fk9A1 LYS 7 HA 0.09 0.23 0.75 -0.75 4.32 4.64 2fk9A1 LYS 7 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.77 2fk9A1 LYS 7 HB3 0.03 -0.10 -0.26 -0.04 1.79 1.42 2fk9A1 LYS 7 HG2 0.04 -0.06 -0.29 -0.04 1.46 1.10 2fk9A1 LYS 7 HG3 0.02 0.01 -0.11 -0.04 1.46 1.34 2fk9A1 LYS 7 HD2 0.06 0.17 -0.47 -0.04 1.69 1.40 2fk9A1 LYS 7 HD3 0.08 0.06 -0.15 -0.04 1.68 1.63 2fk9A1 LYS 7 HE2 0.04 -0.00 -0.12 -0.04 2.99 2.87 2fk9A1 LYS 7 HE3 0.04 0.03 -0.07 -0.04 2.99 2.94 2fk9A1 PHE 8 H 0.12 0.60 0.21 -0.55 8.34 8.72 2fk9A1 PHE 8 HA -0.08 0.20 0.66 -0.75 4.62 4.64 2fk9A1 PHE 8 HB2 -0.11 0.01 -0.07 -0.04 3.15 2.93 2fk9A1 PHE 8 HB3 -0.57 -0.09 0.02 -0.04 3.06 2.38 2fk9A1 PHE 8 HD2 -0.50 -0.02 -0.19 -0.04 7.28 6.52 2fk9A1 PHE 8 HE2 -0.15 0.03 -0.32 -0.04 7.38 6.89 2fk9A1 PHE 8 HZ -0.05 0.03 -0.17 -0.04 7.32 7.09 2fk9A1 ASN 9 H -0.63 0.31 0.12 -0.55 8.53 7.79 2fk9A1 ASN 9 HA -0.48 0.25 0.80 -0.75 4.76 4.58 2fk9A1 ASN 9 HB2 -0.24 0.03 0.17 -0.04 2.88 2.80 2fk9A1 ASN 9 HB3 -0.22 0.05 0.10 -0.04 2.79 2.68 2fk9A1 ASN 9 HD21 -0.08 -0.03 -0.17 -0.04 7.03 6.71 2fk9A1 ASN 9 HD22 -0.12 0.14 -0.17 -0.04 7.74 7.55 2fk9A1 GLY 10 H -0.48 0.60 0.32 -0.55 8.43 8.31 2fk9A1 GLY 10 HA2 -0.17 0.02 0.41 -0.51 4.01 3.76 2fk9A1 GLY 10 HA3 -0.39 0.19 0.47 -0.51 4.01 3.77 2fk9A1 TYR 11 H 0.23 0.65 0.23 -0.55 8.29 8.84 2fk9A1 TYR 11 HA 0.05 0.17 0.98 -0.75 4.56 5.01 2fk9A1 TYR 11 HB2 0.02 -0.02 0.07 -0.04 3.06 3.09 2fk9A1 TYR 11 HB3 0.06 -0.04 0.07 -0.04 2.98 3.03 2fk9A1 TYR 11 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.97 2fk9A1 TYR 11 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.68 2fk9A1 LEU 12 H -0.45 0.71 0.40 -0.55 8.37 8.48 2fk9A1 LEU 12 HA 0.01 0.30 0.99 -0.75 4.35 4.89 2fk9A1 LEU 12 HB2 0.07 -0.03 -0.08 -0.04 1.64 1.55 2fk9A1 LEU 12 HB3 -0.07 0.08 0.15 -0.04 1.64 1.75 2fk9A1 LEU 12 HG 0.01 -0.03 -0.41 -0.04 1.64 1.17 2fk9A1 LEU 12 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 2fk9A1 LEU 12 HD23 0.14 -0.02 -0.18 -0.04 0.89 0.80 2fk9A1 ARG 13 H 0.02 0.62 0.32 -0.55 8.46 8.86 2fk9A1 ARG 13 HA -0.02 0.27 0.97 -0.75 4.34 4.81 2fk9A1 ARG 13 HB2 0.07 -0.05 0.17 -0.04 1.90 2.05 2fk9A1 ARG 13 HB3 0.06 0.02 0.00 -0.04 1.80 1.84 2fk9A1 ARG 13 HG2 0.08 0.06 0.04 -0.04 1.67 1.81 2fk9A1 ARG 13 HG3 0.21 -0.04 -0.23 -0.04 1.67 1.57 2fk9A1 ARG 13 HD2 0.10 0.02 -0.07 -0.04 3.22 3.22 2fk9A1 ARG 13 HD3 0.22 -0.01 -0.08 -0.04 3.22 3.32 2fk9A1 VAL 14 H 0.08 0.74 0.30 -0.55 8.24 8.82 2fk9A1 VAL 14 HA 0.06 0.23 1.06 -0.75 4.13 4.73 2fk9A1 VAL 14 HB 0.19 -0.04 0.06 -0.04 2.12 2.29 2fk9A1 VAL 14 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 2fk9A1 VAL 14 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.73 2fk9A1 ARG 15 H 0.06 0.78 0.39 -0.55 8.46 9.13 2fk9A1 ARG 15 HA 0.06 0.30 1.10 -0.75 4.34 5.04 2fk9A1 ARG 15 HB2 0.05 -0.05 0.11 -0.04 1.90 1.97 2fk9A1 ARG 15 HB3 0.04 0.02 -0.06 -0.04 1.80 1.76 2fk9A1 ARG 15 HG2 0.01 0.00 -0.11 -0.04 1.67 1.53 2fk9A1 ARG 15 HG3 -0.00 -0.00 -0.15 -0.04 1.67 1.47 2fk9A1 ARG 15 HD2 0.03 -0.04 -0.31 -0.04 3.22 2.87 2fk9A1 ARG 15 HD3 0.04 0.18 -0.10 -0.04 3.22 3.31 2fk9A1 ILE 16 H 0.12 0.74 0.31 -0.55 8.25 8.87 2fk9A1 ILE 16 HA 0.10 0.18 0.86 -0.75 4.18 4.57 2fk9A1 ILE 16 HB 0.18 -0.07 0.15 -0.04 1.89 2.11 2fk9A1 ILE 16 HG12 0.31 0.05 -0.20 -0.04 1.49 1.61 2fk9A1 ILE 16 HG13 0.08 -0.03 -0.16 -0.04 1.21 1.07 2fk9A1 ILE 16 HG23 0.12 0.02 -0.20 -0.04 0.93 0.84 2fk9A1 ILE 16 HD13 0.05 0.01 -0.28 -0.04 0.88 0.63 2fk9A1 GLY 17 H 0.13 0.83 0.23 -0.55 8.43 9.07 2fk9A1 GLY 17 HA2 0.08 0.05 0.72 -0.51 4.01 4.36 2fk9A1 GLY 17 HA3 0.08 0.01 0.40 -0.51 4.01 3.98 2fk9A1 GLU 18 H -0.03 0.12 0.22 -0.55 8.60 8.36 2fk9A1 GLU 18 HA 0.10 0.18 0.89 -0.75 4.29 4.70 2fk9A1 GLU 18 HB2 0.20 -0.08 0.04 -0.04 2.09 2.20 2fk9A1 GLU 18 HB3 0.20 0.19 -0.03 -0.04 1.99 2.30 2fk9A1 GLU 18 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 2fk9A1 GLU 18 HG3 -0.02 -0.13 0.00 -0.04 2.34 2.15 2fk9A1 ALA 19 H 0.16 0.84 0.29 -0.55 8.40 9.15 2fk9A1 ALA 19 HA 0.37 0.20 1.03 -0.75 4.34 5.18 2fk9A1 ALA 19 HB3 0.22 -0.01 0.02 -0.04 1.41 1.60 2fk9A1 VAL 20 H 0.22 0.61 0.36 -0.55 8.24 8.89 2fk9A1 VAL 20 HA 0.07 0.17 0.95 -0.75 4.13 4.57 2fk9A1 VAL 20 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 2fk9A1 VAL 20 HG13 0.15 0.00 -0.27 -0.04 0.97 0.81 2fk9A1 VAL 20 HG23 -0.16 -0.00 -0.11 -0.04 0.95 0.64 2fk9A1 GLY 21 H 0.01 0.19 0.21 -0.55 8.43 8.30 2fk9A1 GLY 21 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2fk9A1 GLY 21 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 2fk9A1 LEU 22 H 0.03 0.33 -0.11 -0.55 8.37 8.07 2fk9A1 LEU 22 HA -0.01 0.11 0.41 -0.75 4.35 4.11 2fk9A1 LEU 22 HB2 0.02 -0.06 0.05 -0.04 1.64 1.61 2fk9A1 LEU 22 HB3 -0.00 -0.04 -0.09 -0.04 1.64 1.47 2fk9A1 LEU 22 HG 0.06 0.05 -0.21 -0.04 1.64 1.50 2fk9A1 LEU 22 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 2fk9A1 LEU 22 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 2fk9A1 GLN 23 H -0.03 0.20 0.07 -0.55 8.47 8.17 2fk9A1 GLN 23 HA -0.00 0.21 0.86 -0.75 4.36 4.67 2fk9A1 GLN 23 HB2 -0.01 0.05 -0.15 -0.04 2.15 2.00 2fk9A1 GLN 23 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.00 2fk9A1 GLN 23 HG2 0.00 -0.07 -0.07 -0.04 2.40 2.22 2fk9A1 GLN 23 HG3 0.00 0.21 -0.14 -0.04 2.39 2.42 2fk9A1 GLN 23 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 2fk9A1 GLN 23 HE22 0.00 0.06 0.04 -0.04 7.69 7.75 2fk9A1 PRO 24 HA -0.01 -0.03 0.44 -0.51 4.44 4.33 2fk9A1 PRO 24 HB2 -0.00 0.04 -0.07 -0.04 2.28 2.21 2fk9A1 PRO 24 HB3 -0.04 -0.04 -0.04 -0.04 2.02 1.86 2fk9A1 PRO 24 HG2 -0.01 0.12 0.00 -0.04 2.03 2.10 2fk9A1 PRO 24 HG3 -0.03 -0.05 -0.10 -0.04 2.03 1.80 2fk9A1 PRO 24 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 2fk9A1 PRO 24 HD3 -0.00 0.18 0.13 -0.04 3.65 3.92 2fk9A1 THR 25 H 0.06 0.07 0.22 -0.55 8.28 8.08 2fk9A1 THR 25 HA 0.06 0.22 0.62 -0.75 4.39 4.53 2fk9A1 THR 25 HB 0.13 -0.07 0.19 -0.04 4.32 4.53 2fk9A1 THR 25 HG23 0.09 0.06 0.16 -0.04 1.22 1.49 2fk9A1 ARG 26 H 0.09 0.21 0.16 -0.55 8.46 8.37 2fk9A1 ARG 26 HA 0.06 0.13 0.43 -0.75 4.34 4.21 2fk9A1 ARG 26 HB2 0.07 0.06 0.14 -0.04 1.90 2.13 2fk9A1 ARG 26 HB3 0.12 -0.03 0.10 -0.04 1.80 1.95 2fk9A1 ARG 26 HG2 0.10 0.01 -0.13 -0.04 1.67 1.61 2fk9A1 ARG 26 HG3 0.05 0.01 0.02 -0.04 1.67 1.72 2fk9A1 ARG 26 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 2fk9A1 ARG 26 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 2fk9A1 TRP 27 H 0.29 0.08 -0.18 -0.55 7.97 7.61 2fk9A1 TRP 27 HA 0.09 0.12 0.33 -0.75 4.62 4.41 2fk9A1 TRP 27 HB2 -0.04 0.02 0.09 -0.04 3.23 3.26 2fk9A1 TRP 27 HB3 -0.11 -0.04 0.06 -0.04 3.23 3.10 2fk9A1 TRP 27 HD1 -1.16 -0.02 -0.14 -0.04 7.22 5.86 2fk9A1 TRP 27 HE1 -0.39 0.05 -0.04 -0.04 10.20 9.78 2fk9A1 TRP 27 HE3 0.04 -0.03 -0.01 -0.04 7.59 7.55 2fk9A1 TRP 27 HZ2 -0.32 0.02 -0.01 -0.04 7.44 7.09 2fk9A1 TRP 27 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.15 2fk9A1 TRP 27 HH2 -0.04 0.02 -0.01 -0.04 7.19 7.12 2fk9A1 SER 28 H 0.20 0.07 -0.23 -0.55 8.46 7.95 2fk9A1 SER 28 HA 0.20 0.01 0.39 -0.75 4.49 4.34 2fk9A1 SER 28 HB2 0.09 0.08 0.09 -0.04 3.95 4.16 2fk9A1 SER 28 HB3 0.04 0.02 -0.03 -0.04 3.93 3.91 2fk9A1 LEU 29 H 0.05 0.49 -0.33 -0.55 8.37 8.03 2fk9A1 LEU 29 HA 0.02 0.05 0.13 -0.75 4.35 3.80 2fk9A1 LEU 29 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 2fk9A1 LEU 29 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 2fk9A1 LEU 29 HG 0.02 0.10 -0.19 -0.04 1.64 1.53 2fk9A1 LEU 29 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 2fk9A1 LEU 29 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2fk9A1 ARG 30 H -0.08 0.35 -0.45 -0.55 8.46 7.74 2fk9A1 ARG 30 HA -0.12 0.10 0.65 -0.75 4.34 4.22 2fk9A1 ARG 30 HB2 -0.38 0.06 0.07 -0.04 1.90 1.61 2fk9A1 ARG 30 HB3 -0.60 -0.05 0.08 -0.04 1.80 1.20 2fk9A1 ARG 30 HG2 -0.05 0.05 -0.05 -0.04 1.67 1.57 2fk9A1 ARG 30 HG3 -0.11 -0.07 -0.02 -0.04 1.67 1.43 2fk9A1 ARG 30 HD2 -0.05 0.08 -0.00 -0.04 3.22 3.21 2fk9A1 ARG 30 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 2fk9A1 HIS 31 H -0.08 0.24 -0.44 -0.55 8.41 7.58 2fk9A1 HIS 31 HA -0.19 0.20 0.85 -0.75 4.63 4.73 2fk9A1 HIS 31 HB2 -0.24 -0.06 0.17 -0.04 3.26 3.10 2fk9A1 HIS 31 HB3 -0.09 -0.00 0.13 -0.04 3.20 3.19 2fk9A1 HIS 31 HD2 -0.28 -0.00 -0.00 -0.04 6.97 6.64 2fk9A1 HIS 31 HE1 -1.94 -0.06 -0.03 -0.04 7.75 5.67 2fk9A1 SER 32 H 0.30 0.08 0.17 -0.55 8.46 8.47 2fk9A1 SER 32 HA 0.15 0.07 0.26 -0.75 4.49 4.21 2fk9A1 SER 32 HB2 0.20 -0.01 0.14 -0.04 3.95 4.25 2fk9A1 SER 32 HB3 0.34 -0.07 0.14 -0.04 3.93 4.30 2fk9A1 LEU 33 H 0.09 0.51 -0.22 -0.55 8.37 8.20 2fk9A1 LEU 33 HA -0.03 0.22 0.85 -0.75 4.35 4.63 2fk9A1 LEU 33 HB2 -0.02 -0.03 -0.21 -0.04 1.64 1.34 2fk9A1 LEU 33 HB3 -0.08 -0.02 0.16 -0.04 1.64 1.65 2fk9A1 LEU 33 HG -0.10 -0.09 -0.26 -0.04 1.64 1.16 2fk9A1 LEU 33 HD13 -0.13 -0.06 -0.29 -0.04 0.93 0.40 2fk9A1 LEU 33 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 2fk9A1 PHE 34 H 0.14 0.54 -0.46 -0.55 8.34 8.01 2fk9A1 PHE 34 HA -0.09 0.10 0.76 -0.75 4.62 4.64 2fk9A1 PHE 34 HB2 -0.14 -0.06 -0.33 -0.04 3.15 2.58 2fk9A1 PHE 34 HB3 -0.09 0.07 0.02 -0.04 3.06 3.02 2fk9A1 PHE 34 HD2 -0.09 0.06 0.00 -0.04 7.28 7.21 2fk9A1 PHE 34 HE2 -0.07 -0.05 -0.01 -0.04 7.38 7.21 2fk9A1 PHE 34 HZ -0.06 -0.05 -0.00 -0.04 7.32 7.16 2fk9A1 LYS 35 H -0.47 0.16 0.18 -0.55 8.42 7.73 2fk9A1 LYS 35 HA -0.34 -0.07 0.34 -0.75 4.32 3.50 2fk9A1 LYS 35 HB2 -0.51 0.13 -0.17 -0.04 1.87 1.28 2fk9A1 LYS 35 HB3 -0.29 -0.02 0.17 -0.04 1.79 1.61 2fk9A1 LYS 35 HG2 -0.54 -0.03 0.07 -0.04 1.46 0.92 2fk9A1 LYS 35 HG3 -1.84 0.00 -0.02 -0.04 1.46 -0.44 2fk9A1 LYS 35 HD2 -0.34 0.03 -0.02 -0.04 1.69 1.31 2fk9A1 LYS 35 HD3 -0.25 -0.01 0.02 -0.04 1.68 1.40 2fk9A1 LYS 35 HE2 -0.25 -0.02 0.01 -0.04 2.99 2.70 2fk9A1 LYS 35 HE3 -0.26 0.02 0.00 -0.04 2.99 2.71 2fk9A1 LYS 36 H -0.22 0.15 -0.18 -0.55 8.42 7.62 2fk9A1 LYS 36 HA -0.07 0.28 0.93 -0.75 4.32 4.71 2fk9A1 LYS 36 HB2 -0.52 0.07 -0.00 -0.04 1.87 1.37 2fk9A1 LYS 36 HB3 -0.10 -0.04 0.10 -0.04 1.79 1.71 2fk9A1 LYS 36 HG2 -0.09 -0.04 -0.34 -0.04 1.46 0.94 2fk9A1 LYS 36 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 2fk9A1 LYS 36 HD2 0.02 -0.10 0.01 -0.04 1.69 1.57 2fk9A1 LYS 36 HD3 -0.03 0.15 -0.39 -0.04 1.68 1.37 2fk9A1 LYS 36 HE2 0.06 -0.02 0.06 -0.04 2.99 3.05 2fk9A1 LYS 36 HE3 0.05 -0.11 -0.00 -0.04 2.99 2.88 2fk9A1 GLY 37 H -0.13 0.04 -0.08 -0.55 8.43 7.72 2fk9A1 GLY 37 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 2fk9A1 GLY 37 HA3 0.02 0.17 0.62 -0.51 4.01 4.31 2fk9A1 HIS 38 H -0.29 0.22 -0.19 -0.55 8.41 7.60 2fk9A1 HIS 38 HA -0.02 0.09 0.45 -0.75 4.63 4.40 2fk9A1 HIS 38 HB2 -0.00 -0.07 0.04 -0.04 3.26 3.19 2fk9A1 HIS 38 HB3 -0.00 0.15 -0.23 -0.04 3.20 3.07 2fk9A1 HIS 38 HD2 0.00 0.17 -0.18 -0.04 6.97 6.92 2fk9A1 HIS 38 HE1 0.06 0.15 -0.04 -0.04 7.75 7.87 2fk9A1 GLN 39 H 0.08 0.17 -0.05 -0.55 8.47 8.13 2fk9A1 GLN 39 HA -0.07 0.22 0.61 -0.75 4.36 4.38 2fk9A1 GLN 39 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.19 2fk9A1 GLN 39 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.09 2fk9A1 GLN 39 HG2 -0.04 -0.00 -0.01 -0.04 2.40 2.31 2fk9A1 GLN 39 HG3 -0.10 0.28 0.00 -0.04 2.39 2.53 2fk9A1 GLN 39 HE21 -0.08 -0.02 -0.18 -0.04 6.97 6.65 2fk9A1 GLN 39 HE22 -0.13 0.10 -0.13 -0.04 7.69 7.50 2fk9A1 LEU 40 H 0.71 0.21 -0.17 -0.55 8.37 8.57 2fk9A1 LEU 40 HA 0.08 0.10 0.70 -0.75 4.35 4.48 2fk9A1 LEU 40 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.62 2fk9A1 LEU 40 HB3 0.03 -0.03 -0.36 -0.04 1.64 1.24 2fk9A1 LEU 40 HG 0.12 -0.17 -0.17 -0.04 1.64 1.37 2fk9A1 LEU 40 HD13 -0.09 0.06 -0.04 -0.04 0.93 0.82 2fk9A1 LEU 40 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 2fk9A1 LEU 41 H 0.06 0.12 -0.13 -0.55 8.37 7.88 2fk9A1 LEU 41 HA 0.04 0.07 0.34 -0.75 4.35 4.05 2fk9A1 LEU 41 HB2 0.09 0.18 -0.00 -0.04 1.64 1.87 2fk9A1 LEU 41 HB3 0.19 -0.03 -0.08 -0.04 1.64 1.68 2fk9A1 LEU 41 HG -0.00 0.01 -0.13 -0.04 1.64 1.48 2fk9A1 LEU 41 HD13 0.01 0.00 -0.25 -0.04 0.93 0.65 2fk9A1 LEU 41 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 2fk9A1 ASP 42 H 0.76 0.11 0.06 -0.55 8.40 8.78 2fk9A1 ASP 42 HA 0.14 0.22 0.85 -0.75 4.63 5.09 2fk9A1 ASP 42 HB2 -0.01 0.05 0.29 -0.04 2.71 2.99 2fk9A1 ASP 42 HB3 0.08 0.02 0.19 -0.04 2.70 2.95 2fk9A1 PRO 43 HA 0.14 0.33 0.63 -0.51 4.44 5.03 2fk9A1 PRO 43 HB2 0.19 0.01 -0.12 -0.04 2.28 2.32 2fk9A1 PRO 43 HB3 0.11 -0.05 -0.04 -0.04 2.02 2.01 2fk9A1 PRO 43 HG2 0.15 -0.07 0.02 -0.04 2.03 2.10 2fk9A1 PRO 43 HG3 0.10 0.12 -0.04 -0.04 2.03 2.17 2fk9A1 PRO 43 HD2 0.11 0.18 -0.05 -0.04 3.68 3.88 2fk9A1 PRO 43 HD3 0.13 0.14 -0.43 -0.04 3.65 3.46 2fk9A1 TYR 44 H -0.11 0.52 0.42 -0.55 8.29 8.57 2fk9A1 TYR 44 HA 0.18 0.23 0.58 -0.75 4.56 4.79 2fk9A1 TYR 44 HB2 0.05 0.14 -0.07 -0.04 3.06 3.14 2fk9A1 TYR 44 HB3 0.11 -0.01 -0.18 -0.04 2.98 2.86 2fk9A1 TYR 44 HD2 0.05 0.05 -0.26 -0.04 7.15 6.95 2fk9A1 TYR 44 HE2 -0.07 -0.03 -0.19 -0.04 6.85 6.53 2fk9A1 LEU 45 H -0.02 0.19 0.17 -0.55 8.37 8.16 2fk9A1 LEU 45 HA -0.01 0.38 1.09 -0.75 4.35 5.05 2fk9A1 LEU 45 HB2 -0.14 -0.01 -0.16 -0.04 1.64 1.29 2fk9A1 LEU 45 HB3 -0.26 -0.06 0.03 -0.04 1.64 1.30 2fk9A1 LEU 45 HG -0.06 0.02 -0.10 -0.04 1.64 1.45 2fk9A1 LEU 45 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2fk9A1 LEU 45 HD23 -0.13 -0.03 -0.35 -0.04 0.89 0.34 2fk9A1 THR 46 H 0.14 0.57 0.35 -0.55 8.28 8.79 2fk9A1 THR 46 HA -0.06 0.24 1.06 -0.75 4.39 4.88 2fk9A1 THR 46 HB 0.02 0.04 0.09 -0.04 4.32 4.43 2fk9A1 THR 46 HG23 0.16 0.01 -0.04 -0.04 1.22 1.30 2fk9A1 VAL 47 H -0.21 0.72 0.27 -0.55 8.24 8.47 2fk9A1 VAL 47 HA -0.10 0.29 0.99 -0.75 4.13 4.55 2fk9A1 VAL 47 HB -0.41 -0.07 0.03 -0.04 2.12 1.63 2fk9A1 VAL 47 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 2fk9A1 VAL 47 HG23 -0.39 0.01 -0.30 -0.04 0.95 0.22 2fk9A1 SER 48 H -0.03 0.69 0.31 -0.55 8.46 8.89 2fk9A1 SER 48 HA -0.02 0.21 0.93 -0.75 4.49 4.85 2fk9A1 SER 48 HB2 0.02 -0.08 -0.08 -0.04 3.95 3.77 2fk9A1 SER 48 HB3 0.00 -0.01 -0.37 -0.04 3.93 3.51 2fk9A1 VAL 49 H -0.00 0.79 0.18 -0.55 8.24 8.66 2fk9A1 VAL 49 HA 0.01 0.20 1.01 -0.75 4.13 4.61 2fk9A1 VAL 49 HB 0.04 0.08 0.17 -0.04 2.12 2.37 2fk9A1 VAL 49 HG13 0.21 -0.00 -0.07 -0.04 0.97 1.07 2fk9A1 VAL 49 HG23 0.13 -0.00 -0.16 -0.04 0.95 0.87 2fk9A1 ASP 50 H -0.33 0.55 0.22 -0.55 8.40 8.29 2fk9A1 ASP 50 HA -0.48 -0.00 0.35 -0.75 4.63 3.74 2fk9A1 ASP 50 HB2 -0.06 0.18 0.05 -0.04 2.71 2.84 2fk9A1 ASP 50 HB3 -0.09 0.06 0.21 -0.04 2.70 2.84 2fk9A1 GLN 51 H -0.02 0.02 -0.29 -0.55 8.47 7.63 2fk9A1 GLN 51 HA 0.02 -0.04 0.17 -0.75 4.36 3.75 2fk9A1 GLN 51 HB2 0.00 0.25 -0.12 -0.04 2.15 2.24 2fk9A1 GLN 51 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 2fk9A1 GLN 51 HG2 0.03 0.03 -0.07 -0.04 2.40 2.34 2fk9A1 GLN 51 HG3 0.06 -0.04 -0.08 -0.04 2.39 2.29 2fk9A1 GLN 51 HE21 0.35 0.00 -0.08 -0.04 6.97 7.20 2fk9A1 GLN 51 HE22 0.23 0.01 -0.10 -0.04 7.69 7.79 2fk9A1 VAL 52 H -0.02 0.44 -0.60 -0.55 8.24 7.51 2fk9A1 VAL 52 HA -0.01 0.15 0.93 -0.75 4.13 4.45 2fk9A1 VAL 52 HB -0.00 0.07 0.17 -0.04 2.12 2.32 2fk9A1 VAL 52 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 2fk9A1 VAL 52 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 2fk9A1 ARG 53 H -0.01 0.17 0.09 -0.55 8.46 8.16 2fk9A1 ARG 53 HA -0.02 0.02 0.53 -0.75 4.34 4.12 2fk9A1 ARG 53 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 2fk9A1 ARG 53 HB3 -0.02 0.02 0.10 -0.04 1.80 1.85 2fk9A1 ARG 53 HG2 -0.05 -0.05 -0.11 -0.04 1.67 1.41 2fk9A1 ARG 53 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 2fk9A1 ARG 53 HD2 -0.04 0.00 -0.08 -0.04 3.22 3.06 2fk9A1 ARG 53 HD3 -0.05 0.03 -0.09 -0.04 3.22 3.07 2fk9A1 VAL 54 H -0.05 0.73 0.53 -0.55 8.24 8.89 2fk9A1 VAL 54 HA 0.00 0.22 1.01 -0.75 4.13 4.61 2fk9A1 VAL 54 HB 0.02 0.04 0.08 -0.04 2.12 2.22 2fk9A1 VAL 54 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2fk9A1 VAL 54 HG23 -0.02 -0.02 -0.25 -0.04 0.95 0.62 2fk9A1 GLY 55 H -0.13 0.29 0.33 -0.55 8.43 8.38 2fk9A1 GLY 55 HA2 -0.00 0.14 0.54 -0.51 4.01 4.18 2fk9A1 GLY 55 HA3 -0.43 0.03 0.31 -0.51 4.01 3.40 2fk9A1 GLN 56 H 0.02 0.34 0.15 -0.55 8.47 8.44 2fk9A1 GLN 56 HA -0.12 0.18 0.92 -0.75 4.36 4.58 2fk9A1 GLN 56 HB2 -0.06 -0.04 -0.10 -0.04 2.15 1.91 2fk9A1 GLN 56 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 2fk9A1 GLN 56 HG2 -0.09 0.39 -0.17 -0.04 2.40 2.49 2fk9A1 GLN 56 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.24 2fk9A1 GLN 56 HE21 -0.44 -0.04 -0.06 -0.04 6.97 6.39 2fk9A1 GLN 56 HE22 -0.95 0.04 -0.09 -0.04 7.69 6.65 2fk9A1 THR 57 H -0.02 0.60 0.30 -0.55 8.28 8.61 2fk9A1 THR 57 HA 0.35 0.04 0.60 -0.75 4.39 4.63 2fk9A1 THR 57 HB 0.00 0.02 0.17 -0.04 4.32 4.47 2fk9A1 THR 57 HG23 -0.20 0.02 0.01 -0.04 1.22 1.01 2fk9A1 SER 58 H 0.18 0.07 0.16 -0.55 8.46 8.32 2fk9A1 SER 58 HA 0.07 0.07 0.55 -0.75 4.49 4.43 2fk9A1 SER 58 HB2 0.10 0.05 0.08 -0.04 3.95 4.13 2fk9A1 SER 58 HB3 0.10 -0.00 0.13 -0.04 3.93 4.12 2fk9A1 THR 59 H 0.08 0.12 0.11 -0.55 8.28 8.04 2fk9A1 THR 59 HA 0.30 0.25 0.66 -0.75 4.39 4.84 2fk9A1 THR 59 HB 0.07 -0.05 0.05 -0.04 4.32 4.35 2fk9A1 THR 59 HG23 0.16 0.04 -0.33 -0.04 1.22 1.04 2fk9A1 LYS 60 H 0.23 0.57 0.15 -0.55 8.42 8.81 2fk9A1 LYS 60 HA 0.05 0.12 0.71 -0.75 4.32 4.45 2fk9A1 LYS 60 HB2 0.00 0.00 0.02 -0.04 1.87 1.85 2fk9A1 LYS 60 HB3 -0.04 -0.00 0.02 -0.04 1.79 1.73 2fk9A1 LYS 60 HG2 -0.00 0.07 -0.11 -0.04 1.46 1.38 2fk9A1 LYS 60 HG3 -0.42 -0.11 -0.07 -0.04 1.46 0.82 2fk9A1 LYS 60 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.59 2fk9A1 LYS 60 HD3 0.04 0.03 -0.21 -0.04 1.68 1.50 2fk9A1 LYS 60 HE2 0.13 -0.08 -0.12 -0.04 2.99 2.88 2fk9A1 LYS 60 HE3 -0.20 0.23 -0.02 -0.04 2.99 2.96 2fk9A1 GLN 61 H 0.02 0.16 0.12 -0.55 8.47 8.22 2fk9A1 GLN 61 HA 0.05 0.12 0.72 -0.75 4.36 4.50 2fk9A1 GLN 61 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2fk9A1 GLN 61 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2fk9A1 GLN 61 HG2 0.03 0.04 -0.09 -0.04 2.40 2.34 2fk9A1 GLN 61 HG3 0.03 0.00 -0.05 -0.04 2.39 2.33 2fk9A1 GLN 61 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2fk9A1 GLN 61 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 2fk9A1 LYS 62 H 0.06 0.21 0.20 -0.55 8.42 8.33 2fk9A1 LYS 62 HA 0.01 0.13 0.18 -0.75 4.32 3.89 2fk9A1 LYS 62 HB2 -0.07 0.07 -0.13 -0.04 1.87 1.70 2fk9A1 LYS 62 HB3 -0.17 -0.05 0.07 -0.04 1.79 1.60 2fk9A1 LYS 62 HG2 -0.04 -0.08 -0.13 -0.04 1.46 1.17 2fk9A1 LYS 62 HG3 -0.15 0.00 -0.06 -0.04 1.46 1.21 2fk9A1 LYS 62 HD2 -0.57 -0.04 -0.03 -0.04 1.69 1.01 2fk9A1 LYS 62 HD3 0.00 0.11 -0.04 -0.04 1.68 1.71 2fk9A1 LYS 62 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.88 2fk9A1 LYS 62 HE3 0.17 0.05 -0.03 -0.04 2.99 3.13 2fk9A1 THR 63 H 0.05 0.59 -0.03 -0.55 8.28 8.34 2fk9A1 THR 63 HA 0.01 0.06 0.56 -0.75 4.39 4.27 2fk9A1 THR 63 HB -0.01 0.25 -0.15 -0.04 4.32 4.36 2fk9A1 THR 63 HG23 -0.01 -0.01 -0.30 -0.04 1.22 0.86 2fk9A1 ASN 64 H 0.02 0.21 0.10 -0.55 8.53 8.32 2fk9A1 ASN 64 HA 0.04 0.18 0.82 -0.75 4.76 5.05 2fk9A1 ASN 64 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 2fk9A1 ASN 64 HB3 0.02 0.18 0.22 -0.04 2.79 3.18 2fk9A1 ASN 64 HD21 0.03 0.41 0.21 -0.04 7.03 7.63 2fk9A1 ASN 64 HD22 0.02 -0.02 0.07 -0.04 7.74 7.76 2fk9A1 LYS 65 H 0.01 0.04 -0.27 -0.55 8.42 7.65 2fk9A1 LYS 65 HA 0.05 0.22 0.65 -0.75 4.32 4.49 2fk9A1 LYS 65 HB2 0.04 0.09 0.24 -0.04 1.87 2.20 2fk9A1 LYS 65 HB3 0.03 -0.12 0.12 -0.04 1.79 1.78 2fk9A1 LYS 65 HG2 0.01 -0.11 -0.02 -0.04 1.46 1.30 2fk9A1 LYS 65 HG3 0.01 0.03 0.10 -0.04 1.46 1.55 2fk9A1 LYS 65 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2fk9A1 LYS 65 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2fk9A1 LYS 65 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2fk9A1 LYS 65 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 2fk9A1 PRO 66 HA -0.14 0.05 0.34 -0.51 4.44 4.18 2fk9A1 PRO 66 HB2 -0.93 0.05 -0.15 -0.04 2.28 1.21 2fk9A1 PRO 66 HB3 -0.16 0.07 -0.01 -0.04 2.02 1.87 2fk9A1 PRO 66 HG2 0.15 -0.05 -0.04 -0.04 2.03 2.05 2fk9A1 PRO 66 HG3 0.16 0.06 -0.11 -0.04 2.03 2.11 2fk9A1 PRO 66 HD2 0.07 0.13 -0.28 -0.04 3.68 3.55 2fk9A1 PRO 66 HD3 0.04 0.12 -0.34 -0.04 3.65 3.43 2fk9A1 THR 67 H -0.20 0.20 0.18 -0.55 8.28 7.92 2fk9A1 THR 67 HA -0.06 0.08 0.88 -0.75 4.39 4.53 2fk9A1 THR 67 HB -0.07 0.01 0.16 -0.04 4.32 4.39 2fk9A1 THR 67 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 2fk9A1 TYR 68 H 0.10 0.61 0.13 -0.55 8.29 8.58 2fk9A1 TYR 68 HA 0.06 0.18 0.82 -0.75 4.56 4.86 2fk9A1 TYR 68 HB2 0.09 0.14 0.09 -0.04 3.06 3.35 2fk9A1 TYR 68 HB3 0.11 -0.09 0.01 -0.04 2.98 2.97 2fk9A1 TYR 68 HD2 0.10 0.04 -0.10 -0.04 7.15 7.16 2fk9A1 TYR 68 HE2 0.11 0.15 -0.08 -0.04 6.85 6.99 2fk9A1 ASN 69 H 0.16 0.23 0.34 -0.55 8.53 8.72 2fk9A1 ASN 69 HA 0.06 0.01 0.38 -0.75 4.76 4.46 2fk9A1 ASN 69 HB2 0.03 0.18 0.12 -0.04 2.88 3.17 2fk9A1 ASN 69 HB3 0.02 -0.04 0.18 -0.04 2.79 2.91 2fk9A1 ASN 69 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.90 2fk9A1 ASN 69 HD22 0.03 0.05 0.05 -0.04 7.74 7.82 2fk9A1 GLU 70 H 0.12 0.28 0.11 -0.55 8.60 8.57 2fk9A1 GLU 70 HA -0.10 0.19 0.85 -0.75 4.29 4.49 2fk9A1 GLU 70 HB2 0.13 -0.08 0.03 -0.04 2.09 2.13 2fk9A1 GLU 70 HB3 -0.19 0.01 0.05 -0.04 1.99 1.82 2fk9A1 GLU 70 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 2fk9A1 GLU 70 HG3 0.14 0.25 -0.44 -0.04 2.34 2.24 2fk9A1 GLU 71 H -0.51 0.26 0.21 -0.55 8.60 8.01 2fk9A1 GLU 71 HA -0.18 0.30 1.06 -0.75 4.29 4.71 2fk9A1 GLU 71 HB2 -0.17 -0.01 0.04 -0.04 2.09 1.91 2fk9A1 GLU 71 HB3 -0.08 0.02 -0.04 -0.04 1.99 1.85 2fk9A1 GLU 71 HG2 -0.05 0.01 -0.30 -0.04 2.34 1.96 2fk9A1 GLU 71 HG3 -0.10 -0.05 -0.34 -0.04 2.34 1.81 2fk9A1 PHE 72 H 0.04 0.68 0.40 -0.55 8.34 8.90 2fk9A1 PHE 72 HA 0.01 0.16 0.90 -0.75 4.62 4.93 2fk9A1 PHE 72 HB2 -0.01 -0.06 -0.01 -0.04 3.15 3.03 2fk9A1 PHE 72 HB3 -0.01 0.09 -0.04 -0.04 3.06 3.06 2fk9A1 PHE 72 HD2 -0.00 0.10 -0.06 -0.04 7.28 7.28 2fk9A1 PHE 72 HE2 -0.02 0.06 -0.19 -0.04 7.38 7.19 2fk9A1 PHE 72 HZ -0.02 -0.03 -0.31 -0.04 7.32 6.91 2fk9A1 CYS 73 H 0.11 0.31 0.26 -0.55 8.50 8.63 2fk9A1 CYS 73 HA -0.08 0.28 0.98 -0.75 4.58 5.00 2fk9A1 CYS 73 HB2 -0.20 0.03 0.13 -0.04 2.97 2.88 2fk9A1 CYS 73 HB3 0.04 -0.02 -0.07 -0.04 2.97 2.88 2fk9A1 ALA 74 H -0.46 0.58 0.37 -0.55 8.40 8.34 2fk9A1 ALA 74 HA -0.04 0.08 0.67 -0.75 4.34 4.29 2fk9A1 ALA 74 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.31 2fk9A1 ASN 75 H 0.05 0.15 0.19 -0.55 8.53 8.37 2fk9A1 ASN 75 HA 0.14 0.11 0.80 -0.75 4.76 5.06 2fk9A1 ASN 75 HB2 0.05 -0.01 0.15 -0.04 2.88 3.03 2fk9A1 ASN 75 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 2fk9A1 ASN 75 HD21 0.12 0.01 0.01 -0.04 7.03 7.14 2fk9A1 ASN 75 HD22 0.08 0.01 0.06 -0.04 7.74 7.85 2fk9A1 VAL 76 H -0.04 0.88 0.42 -0.55 8.24 8.96 2fk9A1 VAL 76 HA -0.03 0.19 0.99 -0.75 4.13 4.52 2fk9A1 VAL 76 HB -0.07 -0.00 -0.03 -0.04 2.12 1.98 2fk9A1 VAL 76 HG13 -0.19 0.00 -0.22 -0.04 0.97 0.53 2fk9A1 VAL 76 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 2fk9A1 THR 77 H -0.05 0.27 0.13 -0.55 8.28 8.08 2fk9A1 THR 77 HA -0.13 0.11 0.93 -0.75 4.39 4.55 2fk9A1 THR 77 HB -0.06 0.01 0.06 -0.04 4.32 4.29 2fk9A1 THR 77 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.94 2fk9A1 ASP 78 H -0.09 0.14 0.05 -0.55 8.40 7.94 2fk9A1 ASP 78 HA -0.03 -0.01 0.19 -0.75 4.63 4.02 2fk9A1 ASP 78 HB2 -0.02 0.11 -0.11 -0.04 2.71 2.66 2fk9A1 ASP 78 HB3 -0.00 -0.00 0.16 -0.04 2.70 2.81 2fk9A1 GLY 79 H -0.06 0.64 -0.05 -0.55 8.43 8.42 2fk9A1 GLY 79 HA2 0.10 0.08 0.25 -0.51 4.01 3.93 2fk9A1 GLY 79 HA3 -0.05 0.02 0.18 -0.51 4.01 3.66 2fk9A1 GLY 80 H 0.17 0.07 0.24 -0.55 8.43 8.37 2fk9A1 GLY 80 HA2 0.21 0.21 0.95 -0.51 4.01 4.87 2fk9A1 GLY 80 HA3 0.13 0.08 0.39 -0.51 4.01 4.09 2fk9A1 HIS 81 H -0.23 0.12 0.27 -0.55 8.41 8.02 2fk9A1 HIS 81 HA -0.63 0.11 0.87 -0.75 4.63 4.22 2fk9A1 HIS 81 HB2 -0.21 0.10 -0.16 -0.04 3.26 2.95 2fk9A1 HIS 81 HB3 -0.12 0.03 -0.24 -0.04 3.20 2.83 2fk9A1 HIS 81 HD2 -0.01 0.04 -0.09 -0.04 6.97 6.86 2fk9A1 HIS 81 HE1 -0.03 -0.00 -0.12 -0.04 7.75 7.56 2fk9A1 LEU 82 H -0.42 0.78 0.35 -0.55 8.37 8.53 2fk9A1 LEU 82 HA -0.14 0.26 0.98 -0.75 4.35 4.70 2fk9A1 LEU 82 HB2 -0.43 -0.02 -0.00 -0.04 1.64 1.14 2fk9A1 LEU 82 HB3 -0.34 0.01 0.18 -0.04 1.64 1.44 2fk9A1 LEU 82 HG -0.09 -0.02 -0.28 -0.04 1.64 1.21 2fk9A1 LEU 82 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.88 2fk9A1 LEU 82 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.64 2fk9A1 GLU 83 H -0.01 0.69 0.35 -0.55 8.60 9.09 2fk9A1 GLU 83 HA -0.00 0.27 1.22 -0.75 4.29 5.03 2fk9A1 GLU 83 HB2 0.13 -0.07 -0.08 -0.04 2.09 2.03 2fk9A1 GLU 83 HB3 0.05 -0.09 0.02 -0.04 1.99 1.93 2fk9A1 GLU 83 HG2 0.04 0.06 -0.43 -0.04 2.34 1.97 2fk9A1 GLU 83 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 2fk9A1 LEU 84 H -0.02 0.75 0.36 -0.55 8.37 8.91 2fk9A1 LEU 84 HA -0.03 0.33 1.00 -0.75 4.35 4.89 2fk9A1 LEU 84 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 2fk9A1 LEU 84 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.55 2fk9A1 LEU 84 HG -0.05 -0.05 -0.21 -0.04 1.64 1.28 2fk9A1 LEU 84 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.71 2fk9A1 LEU 84 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 2fk9A1 ALA 85 H 0.01 0.57 0.31 -0.55 8.40 8.75 2fk9A1 ALA 85 HA -0.09 0.24 1.20 -0.75 4.34 4.94 2fk9A1 ALA 85 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.42 2fk9A1 VAL 86 H -0.40 0.85 0.43 -0.55 8.24 8.58 2fk9A1 VAL 86 HA -0.18 0.28 0.95 -0.75 4.13 4.43 2fk9A1 VAL 86 HB -0.29 -0.09 0.16 -0.04 2.12 1.86 2fk9A1 VAL 86 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.71 2fk9A1 VAL 86 HG23 -0.06 0.00 -0.18 -0.04 0.95 0.67 2fk9A1 PHE 87 H -0.32 0.73 0.41 -0.55 8.34 8.61 2fk9A1 PHE 87 HA -0.18 0.20 0.97 -0.75 4.62 4.84 2fk9A1 PHE 87 HB2 -1.43 -0.00 -0.05 -0.04 3.15 1.63 2fk9A1 PHE 87 HB3 -0.25 0.02 -0.13 -0.04 3.06 2.65 2fk9A1 PHE 87 HD2 -0.13 0.03 -0.39 -0.04 7.28 6.76 2fk9A1 PHE 87 HE2 0.09 -0.02 -0.14 -0.04 7.38 7.26 2fk9A1 PHE 87 HZ 0.11 -0.00 -0.12 -0.04 7.32 7.27 2fk9A1 HIS 88 H 0.22 0.70 0.25 -0.55 8.41 9.03 2fk9A1 HIS 88 HA 0.07 0.16 0.70 -0.75 4.63 4.80 2fk9A1 HIS 88 HB2 0.08 -0.01 -0.02 -0.04 3.26 3.28 2fk9A1 HIS 88 HB3 0.15 -0.04 0.17 -0.04 3.20 3.44 2fk9A1 HIS 88 HD2 0.00 -0.08 -0.11 -0.04 6.97 6.74 2fk9A1 HIS 88 HE1 0.11 0.11 -0.04 -0.04 7.75 7.88 2fk9A1 GLU 89 H -0.00 0.76 0.25 -0.55 8.60 9.05 2fk9A1 GLU 89 HA 0.09 -0.02 0.65 -0.75 4.29 4.25 2fk9A1 GLU 89 HB2 0.24 -0.03 0.07 -0.04 2.09 2.32 2fk9A1 GLU 89 HB3 0.03 0.02 0.16 -0.04 1.99 2.16 2fk9A1 GLU 89 HG2 -0.02 0.11 -0.30 -0.04 2.34 2.08 2fk9A1 GLU 89 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 2fk9A1 THR 90 H -0.09 0.11 0.14 -0.55 8.28 7.90 2fk9A1 THR 90 HA -0.17 0.13 0.65 -0.75 4.39 4.24 2fk9A1 THR 90 HB -0.03 -0.00 0.03 -0.04 4.32 4.27 2fk9A1 THR 90 HG23 -0.40 -0.01 0.02 -0.04 1.22 0.78 2fk9A1 PRO 91 HA 0.01 0.07 0.33 -0.51 4.44 4.34 2fk9A1 PRO 91 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 2fk9A1 PRO 91 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2fk9A1 PRO 91 HG2 0.06 0.06 0.09 -0.04 2.03 2.19 2fk9A1 PRO 91 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 2fk9A1 PRO 91 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2fk9A1 PRO 91 HD3 0.04 0.10 0.24 -0.04 3.65 3.99 2fk9A1 LEU 92 H 0.02 0.23 -0.16 -0.55 8.37 7.92 2fk9A1 LEU 92 HA 0.01 0.14 0.73 -0.75 4.35 4.47 2fk9A1 LEU 92 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.55 2fk9A1 LEU 92 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 2fk9A1 LEU 92 HG 0.02 0.02 -0.47 -0.04 1.64 1.16 2fk9A1 LEU 92 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2fk9A1 LEU 92 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 2fk9A1 GLY 93 H -0.00 0.09 0.10 -0.55 8.43 8.06 2fk9A1 GLY 93 HA2 -0.09 -0.01 0.32 -0.51 4.01 3.71 2fk9A1 GLY 93 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 2fk9A1 TYR 94 H -0.04 0.06 0.15 -0.55 8.29 7.90 2fk9A1 TYR 94 HA 0.04 0.01 0.36 -0.75 4.56 4.22 2fk9A1 TYR 94 HB2 0.11 -0.02 0.13 -0.04 3.06 3.23 2fk9A1 TYR 94 HB3 0.10 0.12 0.08 -0.04 2.98 3.24 2fk9A1 TYR 94 HD2 0.02 0.02 -0.01 -0.04 7.15 7.15 2fk9A1 TYR 94 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2fk9A1 ASP 95 H 0.18 0.03 0.16 -0.55 8.40 8.23 2fk9A1 ASP 95 HA 0.05 0.08 0.67 -0.75 4.63 4.68 2fk9A1 ASP 95 HB2 0.13 -0.07 0.02 -0.04 2.71 2.75 2fk9A1 ASP 95 HB3 0.23 0.10 0.01 -0.04 2.70 3.01 2fk9A1 HIS 96 H 0.22 0.52 0.29 -0.55 8.41 8.90 2fk9A1 HIS 96 HA 0.29 0.18 1.00 -0.75 4.63 5.35 2fk9A1 HIS 96 HB2 0.34 -0.07 0.14 -0.04 3.26 3.63 2fk9A1 HIS 96 HB3 0.31 0.04 0.03 -0.04 3.20 3.54 2fk9A1 HIS 96 HD2 0.34 0.17 -0.32 -0.04 6.97 7.12 2fk9A1 HIS 96 HE1 0.18 -0.16 0.04 -0.04 7.75 7.76 2fk9A1 PHE 97 H 0.37 0.13 0.12 -0.55 8.34 8.42 2fk9A1 PHE 97 HA -0.44 0.08 0.58 -0.75 4.62 4.08 2fk9A1 PHE 97 HB2 -0.01 0.00 0.10 -0.04 3.15 3.19 2fk9A1 PHE 97 HB3 -0.05 -0.03 0.08 -0.04 3.06 3.02 2fk9A1 PHE 97 HD2 -0.31 -0.02 -0.14 -0.04 7.28 6.77 2fk9A1 PHE 97 HE2 -0.16 0.02 -0.11 -0.04 7.38 7.08 2fk9A1 PHE 97 HZ -0.12 -0.01 -0.16 -0.04 7.32 6.99 2fk9A1 VAL 98 H -1.11 0.59 0.42 -0.55 8.24 7.59 2fk9A1 VAL 98 HA -0.23 0.10 0.92 -0.75 4.13 4.17 2fk9A1 VAL 98 HB -0.36 0.03 -0.06 -0.04 2.12 1.70 2fk9A1 VAL 98 HG13 -0.13 0.03 -0.17 -0.04 0.97 0.66 2fk9A1 VAL 98 HG23 -0.05 -0.02 -0.27 -0.04 0.95 0.57 2fk9A1 ALA 99 H -1.00 0.36 0.41 -0.55 8.40 7.62 2fk9A1 ALA 99 HA -0.35 0.28 0.76 -0.75 4.34 4.28 2fk9A1 ALA 99 HB3 -0.16 -0.00 -0.20 -0.04 1.41 1.01 2fk9A1 ASN 100 H 0.02 0.57 0.42 -0.55 8.53 8.99 2fk9A1 ASN 100 HA -0.06 0.19 0.79 -0.75 4.76 4.93 2fk9A1 ASN 100 HB2 0.07 0.06 0.18 -0.04 2.88 3.14 2fk9A1 ASN 100 HB3 0.26 -0.03 -0.08 -0.04 2.79 2.90 2fk9A1 ASN 100 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.88 2fk9A1 ASN 100 HD22 0.05 -0.02 -0.11 -0.04 7.74 7.62 2fk9A1 CYS 101 H -0.01 0.62 0.36 -0.55 8.50 8.92 2fk9A1 CYS 101 HA -0.02 0.13 0.77 -0.75 4.58 4.71 2fk9A1 CYS 101 HB2 -0.01 0.17 -0.18 -0.04 2.97 2.91 2fk9A1 CYS 101 HB3 -0.02 -0.09 0.03 -0.04 2.97 2.85 2fk9A1 THR 102 H -0.07 0.26 0.17 -0.55 8.28 8.09 2fk9A1 THR 102 HA -0.08 0.23 1.07 -0.75 4.39 4.86 2fk9A1 THR 102 HB -0.16 0.01 0.11 -0.04 4.32 4.24 2fk9A1 THR 102 HG23 -0.41 -0.02 -0.21 -0.04 1.22 0.54 2fk9A1 LEU 103 H -0.13 0.78 0.30 -0.55 8.37 8.78 2fk9A1 LEU 103 HA -0.16 0.15 0.88 -0.75 4.35 4.46 2fk9A1 LEU 103 HB2 -0.24 -0.04 0.14 -0.04 1.64 1.46 2fk9A1 LEU 103 HB3 -0.26 0.05 -0.04 -0.04 1.64 1.34 2fk9A1 LEU 103 HG -0.12 -0.03 -0.32 -0.04 1.64 1.12 2fk9A1 LEU 103 HD13 -0.17 0.00 -0.13 -0.04 0.93 0.60 2fk9A1 LEU 103 HD23 -0.18 0.04 -0.11 -0.04 0.89 0.60 2fk9A1 GLN 104 H -0.14 0.20 0.14 -0.55 8.47 8.12 2fk9A1 GLN 104 HA -0.10 0.18 0.77 -0.75 4.36 4.45 2fk9A1 GLN 104 HB2 -0.07 -0.11 0.16 -0.04 2.15 2.10 2fk9A1 GLN 104 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2fk9A1 GLN 104 HG2 -0.09 0.01 0.07 -0.04 2.40 2.35 2fk9A1 GLN 104 HG3 -0.04 0.07 0.05 -0.04 2.39 2.42 2fk9A1 GLN 104 HE21 -0.18 -0.00 -0.12 -0.04 6.97 6.63 2fk9A1 GLN 104 HE22 -0.15 0.03 -0.12 -0.04 7.69 7.42 2fk9A1 PHE 105 H -0.10 0.60 0.28 -0.55 8.34 8.56 2fk9A1 PHE 105 HA -0.17 0.06 0.34 -0.75 4.62 4.09 2fk9A1 PHE 105 HB2 -0.00 0.10 0.01 -0.04 3.15 3.22 2fk9A1 PHE 105 HB3 -0.26 0.02 -0.07 -0.04 3.06 2.71 2fk9A1 PHE 105 HD2 -0.18 0.05 -0.46 -0.04 7.28 6.65 2fk9A1 PHE 105 HE2 -0.07 -0.03 -0.18 -0.04 7.38 7.05 2fk9A1 PHE 105 HZ -0.01 0.03 -0.19 -0.04 7.32 7.11 2fk9A1 GLN 106 H 0.10 0.17 -0.11 -0.55 8.47 8.08 2fk9A1 GLN 106 HA 0.05 0.12 0.44 -0.75 4.36 4.21 2fk9A1 GLN 106 HB2 0.04 -0.03 0.06 -0.04 2.15 2.17 2fk9A1 GLN 106 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 2fk9A1 GLN 106 HG2 0.11 -0.01 0.09 -0.04 2.40 2.54 2fk9A1 GLN 106 HG3 0.06 0.07 0.06 -0.04 2.39 2.54 2fk9A1 GLN 106 HE21 0.16 0.02 -0.29 -0.04 6.97 6.82 2fk9A1 GLN 106 HE22 0.17 -0.03 -0.19 -0.04 7.69 7.60 2fk9A1 GLU 107 H -0.04 0.09 -0.34 -0.55 8.60 7.76 2fk9A1 GLU 107 HA -0.04 0.09 0.40 -0.75 4.29 3.99 2fk9A1 GLU 107 HB2 -0.12 0.08 0.10 -0.04 2.09 2.11 2fk9A1 GLU 107 HB3 -0.10 0.04 0.01 -0.04 1.99 1.90 2fk9A1 GLU 107 HG2 -0.05 0.06 0.04 -0.04 2.34 2.35 2fk9A1 GLU 107 HG3 -0.05 -0.08 0.07 -0.04 2.34 2.24 2fk9A1 LEU 108 H -0.12 0.41 -0.14 -0.55 8.37 7.98 2fk9A1 LEU 108 HA -0.20 0.03 0.43 -0.75 4.35 3.86 2fk9A1 LEU 108 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 2fk9A1 LEU 108 HB3 -0.10 0.02 -0.06 -0.04 1.64 1.46 2fk9A1 LEU 108 HG -0.28 -0.02 -0.07 -0.04 1.64 1.23 2fk9A1 LEU 108 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.53 2fk9A1 LEU 108 HD23 -0.50 0.00 -0.07 -0.04 0.89 0.28 2fk9A1 LEU 109 H -0.03 0.58 -0.11 -0.55 8.37 8.26 2fk9A1 LEU 109 HA 0.00 0.06 0.29 -0.75 4.35 3.96 2fk9A1 LEU 109 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 2fk9A1 LEU 109 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 2fk9A1 LEU 109 HG -0.06 0.06 0.02 -0.04 1.64 1.61 2fk9A1 LEU 109 HD13 0.12 -0.04 -0.14 -0.04 0.93 0.84 2fk9A1 LEU 109 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2fk9A1 ARG 110 H -0.00 0.53 -0.22 -0.55 8.46 8.22 2fk9A1 ARG 110 HA 0.02 0.03 0.49 -0.75 4.34 4.12 2fk9A1 ARG 110 HB2 -0.00 0.04 0.15 -0.04 1.90 2.04 2fk9A1 ARG 110 HB3 0.01 -0.05 0.02 -0.04 1.80 1.73 2fk9A1 ARG 110 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 2fk9A1 ARG 110 HG3 0.01 0.13 0.08 -0.04 1.67 1.86 2fk9A1 ARG 110 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.05 2fk9A1 ARG 110 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2fk9A1 THR 111 H -0.00 0.40 -0.34 -0.55 8.28 7.79 2fk9A1 THR 111 HA 0.04 0.01 0.48 -0.75 4.39 4.17 2fk9A1 THR 111 HB 0.03 0.10 0.15 -0.04 4.32 4.57 2fk9A1 THR 111 HG23 0.21 -0.03 -0.07 -0.04 1.22 1.29 2fk9A1 THR 112 H 0.05 0.40 -0.12 -0.55 8.28 8.06 2fk9A1 THR 112 HA 0.08 0.04 0.29 -0.75 4.39 4.04 2fk9A1 THR 112 HB 0.06 -0.13 -0.24 -0.04 4.32 3.97 2fk9A1 THR 112 HG23 0.14 0.00 -0.28 -0.04 1.22 1.04 2fk9A1 GLY 113 H 0.04 0.34 -0.22 -0.55 8.43 8.04 2fk9A1 GLY 113 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 2fk9A1 GLY 113 HA3 0.03 -0.05 0.31 -0.51 4.01 3.79 2fk9A1 ALA 114 H 0.03 0.10 0.25 -0.55 8.40 8.23 2fk9A1 ALA 114 HA 0.03 0.06 0.38 -0.75 4.34 4.06 2fk9A1 ALA 114 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 2fk9A1 SER 115 H 0.03 0.49 -0.23 -0.55 8.46 8.21 2fk9A1 SER 115 HA 0.03 0.04 0.76 -0.75 4.49 4.57 2fk9A1 SER 115 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 2fk9A1 SER 115 HB3 0.03 0.25 0.13 -0.04 3.93 4.31 2fk9A1 ASP 116 H 0.04 0.08 0.15 -0.55 8.40 8.12 2fk9A1 ASP 116 HA 0.05 0.28 0.89 -0.75 4.63 5.09 2fk9A1 ASP 116 HB2 0.05 -0.07 0.08 -0.04 2.71 2.72 2fk9A1 ASP 116 HB3 0.06 -0.01 0.11 -0.04 2.70 2.83 2fk9A1 THR 117 H 0.04 0.08 -0.06 -0.55 8.28 7.79 2fk9A1 THR 117 HA 0.06 0.30 0.94 -0.75 4.39 4.94 2fk9A1 THR 117 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 2fk9A1 THR 117 HG23 0.01 -0.01 -0.27 -0.04 1.22 0.91 2fk9A1 PHE 118 H 0.15 0.71 0.35 -0.55 8.34 9.01 2fk9A1 PHE 118 HA -0.04 0.18 0.83 -0.75 4.62 4.84 2fk9A1 PHE 118 HB2 -0.05 0.06 0.02 -0.04 3.15 3.15 2fk9A1 PHE 118 HB3 -0.07 -0.04 0.16 -0.04 3.06 3.07 2fk9A1 PHE 118 HD2 -0.09 -0.02 -0.16 -0.04 7.28 6.97 2fk9A1 PHE 118 HE2 -0.11 0.02 -0.17 -0.04 7.38 7.08 2fk9A1 PHE 118 HZ -0.07 0.04 -0.23 -0.04 7.32 7.02 2fk9A1 GLU 119 H -0.71 0.30 0.15 -0.55 8.60 7.80 2fk9A1 GLU 119 HA -0.53 0.31 1.07 -0.75 4.29 4.39 2fk9A1 GLU 119 HB2 -0.23 -0.01 0.08 -0.04 2.09 1.89 2fk9A1 GLU 119 HB3 -0.14 -0.01 0.04 -0.04 1.99 1.84 2fk9A1 GLU 119 HG2 -0.08 0.01 -0.10 -0.04 2.34 2.13 2fk9A1 GLU 119 HG3 -0.13 -0.04 -0.34 -0.04 2.34 1.79 2fk9A1 GLY 120 H -1.14 0.59 0.34 -0.55 8.43 7.67 2fk9A1 GLY 120 HA2 -0.48 -0.00 0.36 -0.51 4.01 3.37 2fk9A1 GLY 120 HA3 -0.49 0.16 0.55 -0.51 4.01 3.73 2fk9A1 TRP 121 H 0.20 0.15 0.17 -0.55 7.97 7.94 2fk9A1 TRP 121 HA 0.02 0.16 0.62 -0.75 4.62 4.67 2fk9A1 TRP 121 HB2 0.08 -0.00 0.09 -0.04 3.23 3.36 2fk9A1 TRP 121 HB3 0.08 0.03 -0.12 -0.04 3.23 3.18 2fk9A1 TRP 121 HD1 0.18 0.01 0.03 -0.04 7.22 7.40 2fk9A1 TRP 121 HE1 0.13 0.02 -0.04 -0.04 10.20 10.26 2fk9A1 TRP 121 HE3 0.13 -0.01 -0.40 -0.04 7.59 7.27 2fk9A1 TRP 121 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2fk9A1 TRP 121 HZ3 0.12 0.08 -0.26 -0.04 7.13 7.03 2fk9A1 TRP 121 HH2 0.05 0.00 -0.17 -0.04 7.19 7.04 2fk9A1 VAL 122 H 0.19 0.67 0.36 -0.55 8.24 8.92 2fk9A1 VAL 122 HA 0.13 0.14 0.83 -0.75 4.13 4.48 2fk9A1 VAL 122 HB 0.01 0.02 0.00 -0.04 2.12 2.11 2fk9A1 VAL 122 HG13 0.05 0.01 -0.25 -0.04 0.97 0.75 2fk9A1 VAL 122 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2fk9A1 ASP 123 H 0.06 0.12 0.12 -0.55 8.40 8.15 2fk9A1 ASP 123 HA 0.08 0.13 0.64 -0.75 4.63 4.72 2fk9A1 ASP 123 HB2 0.02 -0.06 0.10 -0.04 2.71 2.72 2fk9A1 ASP 123 HB3 0.02 0.15 -0.04 -0.04 2.70 2.79 2fk9A1 LEU 124 H 0.04 0.65 0.06 -0.55 8.37 8.58 2fk9A1 LEU 124 HA 0.00 0.18 0.63 -0.75 4.35 4.41 2fk9A1 LEU 124 HB2 0.01 0.09 -0.31 -0.04 1.64 1.39 2fk9A1 LEU 124 HB3 -0.04 -0.06 -0.18 -0.04 1.64 1.32 2fk9A1 LEU 124 HG 0.05 -0.04 -0.40 -0.04 1.64 1.21 2fk9A1 LEU 124 HD13 0.04 -0.02 -0.28 -0.04 0.93 0.63 2fk9A1 LEU 124 HD23 -0.02 -0.01 -0.38 -0.04 0.89 0.44 2fk9A1 GLU 125 H 0.00 0.70 0.36 -0.55 8.60 9.11 2fk9A1 GLU 125 HA 0.01 0.17 0.73 -0.75 4.29 4.44 2fk9A1 GLU 125 HB2 0.03 -0.03 0.17 -0.04 2.09 2.23 2fk9A1 GLU 125 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2fk9A1 GLU 125 HG2 -0.00 0.04 -0.17 -0.04 2.34 2.17 2fk9A1 GLU 125 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 2fk9A1 PRO 126 HA 0.01 0.02 0.40 -0.51 4.44 4.37 2fk9A1 PRO 126 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 2fk9A1 PRO 126 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 2fk9A1 PRO 126 HG2 0.01 0.07 0.09 -0.04 2.03 2.15 2fk9A1 PRO 126 HG3 0.04 -0.01 0.13 -0.04 2.03 2.14 2fk9A1 PRO 126 HD2 -0.02 0.25 0.33 -0.04 3.68 4.19 2fk9A1 PRO 126 HD3 0.10 0.06 0.46 -0.04 3.65 4.22 2fk9A1 GLU 127 H -0.02 0.23 -0.07 -0.55 8.60 8.19 2fk9A1 GLU 127 HA -0.01 0.12 0.90 -0.75 4.29 4.55 2fk9A1 GLU 127 HB2 -0.01 -0.05 0.00 -0.04 2.09 1.99 2fk9A1 GLU 127 HB3 -0.01 0.10 0.02 -0.04 1.99 2.05 2fk9A1 GLU 127 HG2 -0.00 0.10 -0.07 -0.04 2.34 2.32 2fk9A1 GLU 127 HG3 -0.00 -0.09 -0.28 -0.04 2.34 1.92 2fk9A1 GLY 128 H -0.01 0.06 0.18 -0.55 8.43 8.12 2fk9A1 GLY 128 HA2 0.01 0.07 0.40 -0.51 4.01 3.97 2fk9A1 GLY 128 HA3 0.01 0.12 0.67 -0.51 4.01 4.30 2fk9A1 LYS 129 H 0.09 0.58 0.36 -0.55 8.42 8.90 2fk9A1 LYS 129 HA 0.15 0.16 0.77 -0.75 4.32 4.64 2fk9A1 LYS 129 HB2 0.39 -0.01 -0.02 -0.04 1.87 2.20 2fk9A1 LYS 129 HB3 0.08 0.05 -0.06 -0.04 1.79 1.81 2fk9A1 LYS 129 HG2 -0.09 -0.03 -0.10 -0.04 1.46 1.20 2fk9A1 LYS 129 HG3 -0.03 -0.05 -0.13 -0.04 1.46 1.20 2fk9A1 LYS 129 HD2 -0.34 0.00 -0.12 -0.04 1.69 1.18 2fk9A1 LYS 129 HD3 -0.29 0.02 -0.11 -0.04 1.68 1.26 2fk9A1 LYS 129 HE2 -0.73 -0.03 -0.10 -0.04 2.99 2.10 2fk9A1 LYS 129 HE3 -2.71 -0.02 -0.12 -0.04 2.99 0.10 2fk9A1 VAL 130 H 0.28 0.62 0.30 -0.55 8.24 8.90 2fk9A1 VAL 130 HA 0.38 0.24 0.95 -0.75 4.13 4.95 2fk9A1 VAL 130 HB 0.16 0.01 -0.15 -0.04 2.12 2.09 2fk9A1 VAL 130 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 2fk9A1 VAL 130 HG23 0.13 0.02 -0.22 -0.04 0.95 0.84 2fk9A1 PHE 131 H -0.02 0.69 0.28 -0.55 8.34 8.74 2fk9A1 PHE 131 HA -0.59 0.19 0.74 -0.75 4.62 4.21 2fk9A1 PHE 131 HB2 -2.33 0.02 0.06 -0.04 3.15 0.86 2fk9A1 PHE 131 HB3 -0.62 -0.22 0.23 -0.04 3.06 2.40 2fk9A1 PHE 131 HD2 -1.36 -0.07 -0.24 -0.04 7.28 5.57 2fk9A1 PHE 131 HE2 -0.26 0.01 -0.13 -0.04 7.38 6.95 2fk9A1 PHE 131 HZ -0.21 0.03 -0.11 -0.04 7.32 6.98 2fk9A1 VAL 132 H -0.81 0.69 0.40 -0.55 8.24 7.97 2fk9A1 VAL 132 HA -0.07 0.27 1.16 -0.75 4.13 4.74 2fk9A1 VAL 132 HB -0.01 0.01 -0.02 -0.04 2.12 2.07 2fk9A1 VAL 132 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 2fk9A1 VAL 132 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 2fk9A1 VAL 133 H -0.01 0.64 0.34 -0.55 8.24 8.66 2fk9A1 VAL 133 HA -0.11 0.34 0.96 -0.75 4.13 4.56 2fk9A1 VAL 133 HB 0.03 -0.08 0.17 -0.04 2.12 2.19 2fk9A1 VAL 133 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2fk9A1 VAL 133 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.84 2fk9A1 ILE 134 H 0.09 0.71 0.30 -0.55 8.25 8.80 2fk9A1 ILE 134 HA 0.05 0.32 1.13 -0.75 4.18 4.93 2fk9A1 ILE 134 HB 0.13 -0.02 0.11 -0.04 1.89 2.06 2fk9A1 ILE 134 HG12 0.03 0.01 -0.12 -0.04 1.49 1.37 2fk9A1 ILE 134 HG13 0.07 -0.11 -0.43 -0.04 1.21 0.70 2fk9A1 ILE 134 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 2fk9A1 ILE 134 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.64 2fk9A1 THR 135 H 0.05 0.66 0.39 -0.55 8.28 8.83 2fk9A1 THR 135 HA 0.05 0.35 1.02 -0.75 4.39 5.06 2fk9A1 THR 135 HB 0.07 -0.06 0.11 -0.04 4.32 4.40 2fk9A1 THR 135 HG23 0.07 -0.01 -0.25 -0.04 1.22 0.99 2fk9A1 LEU 136 H 0.04 0.68 0.28 -0.55 8.37 8.82 2fk9A1 LEU 136 HA 0.06 0.25 0.96 -0.75 4.35 4.86 2fk9A1 LEU 136 HB2 -0.08 0.07 0.13 -0.04 1.64 1.72 2fk9A1 LEU 136 HB3 -0.39 -0.03 -0.04 -0.04 1.64 1.14 2fk9A1 LEU 136 HG -0.09 -0.01 -0.26 -0.04 1.64 1.24 2fk9A1 LEU 136 HD13 -0.30 -0.02 -0.09 -0.04 0.93 0.48 2fk9A1 LEU 136 HD23 -0.29 0.01 -0.14 -0.04 0.89 0.43 2fk9A1 THR 137 H 0.28 0.60 0.18 -0.55 8.28 8.79 2fk9A1 THR 137 HA 0.14 0.31 0.84 -0.75 4.39 4.93 2fk9A1 THR 137 HB 0.09 0.03 0.07 -0.04 4.32 4.47 2fk9A1 THR 137 HG23 0.11 0.01 -0.24 -0.04 1.22 1.05