============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 35 0.840 49.618 -2.732 28.864 -99.200 -91.000 TYR 43 0.840 31.118 2.828 31.992 -99.200 -91.000 TYR 53 0.840 30.403 -1.990 28.342 -99.200 -91.000 TYR 54 0.840 33.734 3.522 21.690 -99.200 -91.000 TYR 64 0.840 44.368 8.614 33.042 -99.200 -91.000 HIS 66 0.900 40.281 7.517 25.171 -99.200 -91.000 PHE 70 1.000 29.485 -6.726 20.403 -99.200 -91.000 TYR 85 0.840 46.134 -0.880 20.000 -99.200 -91.000 PHE 98 1.000 38.497 3.790 19.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9mC1 MET 1 HA -0.01 -0.02 0.10 -0.75 4.52 3.84 3k9mC1 MET 1 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 3k9mC1 MET 1 HB3 -0.01 -0.00 0.10 -0.04 2.03 2.08 3k9mC1 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.60 3k9mC1 MET 1 HG3 -0.01 0.00 0.02 -0.04 2.56 2.54 3k9mC1 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 3k9mC1 ILE 2 H -0.01 0.18 0.06 -0.55 8.25 7.93 3k9mC1 ILE 2 HA -0.01 0.09 0.43 -0.75 4.18 3.94 3k9mC1 ILE 2 HB -0.01 -0.14 0.05 -0.04 1.89 1.75 3k9mC1 ILE 2 HG12 -0.01 0.08 0.14 -0.04 1.49 1.66 3k9mC1 ILE 2 HG13 -0.01 -0.04 0.05 -0.04 1.21 1.17 3k9mC1 ILE 2 HG23 -0.01 0.02 0.05 -0.04 0.93 0.95 3k9mC1 ILE 2 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 3k9mC1 PRO 3 HA -0.00 0.11 0.15 -0.51 4.44 4.18 3k9mC1 PRO 3 HB2 -0.00 -0.00 0.28 -0.04 2.28 2.51 3k9mC1 PRO 3 HB3 -0.00 0.04 0.16 -0.04 2.02 2.18 3k9mC1 PRO 3 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.07 3k9mC1 PRO 3 HG3 -0.00 0.08 0.14 -0.04 2.03 2.20 3k9mC1 PRO 3 HD2 -0.00 0.06 0.04 -0.04 3.68 3.73 3k9mC1 PRO 3 HD3 -0.01 0.10 0.23 -0.04 3.65 3.93 3k9mC1 GLY 4 H -0.00 0.21 0.27 -0.55 8.43 8.36 3k9mC1 GLY 4 HA2 0.00 0.10 0.35 -0.51 4.01 3.96 3k9mC1 GLY 4 HA3 0.00 0.06 0.61 -0.51 4.01 4.16 3k9mC1 GLY 5 H -0.01 0.05 0.09 -0.55 8.43 8.02 3k9mC1 GLY 5 HA2 -0.01 0.10 0.50 -0.51 4.01 4.08 3k9mC1 GLY 5 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 3k9mC1 LEU 6 H -0.03 0.08 0.16 -0.55 8.37 8.03 3k9mC1 LEU 6 HA 0.01 0.25 1.00 -0.75 4.35 4.86 3k9mC1 LEU 6 HB2 -0.03 0.09 -0.03 -0.04 1.64 1.64 3k9mC1 LEU 6 HB3 0.06 0.04 -0.05 -0.04 1.64 1.65 3k9mC1 LEU 6 HG -0.10 -0.06 0.05 -0.04 1.64 1.49 3k9mC1 LEU 6 HD13 -0.34 -0.01 -0.22 -0.04 0.93 0.32 3k9mC1 LEU 6 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.65 3k9mC1 SER 7 H -0.01 0.58 0.33 -0.55 8.46 8.81 3k9mC1 SER 7 HA -0.03 -0.01 0.50 -0.75 4.49 4.20 3k9mC1 SER 7 HB2 -0.05 0.03 0.12 -0.04 3.95 4.01 3k9mC1 SER 7 HB3 -0.03 -0.03 0.14 -0.04 3.93 3.97 3k9mC1 GLU 8 H -0.04 0.04 0.18 -0.55 8.60 8.23 3k9mC1 GLU 8 HA -0.04 0.05 0.55 -0.75 4.29 4.09 3k9mC1 GLU 8 HB2 -0.04 0.01 0.15 -0.04 2.09 2.16 3k9mC1 GLU 8 HB3 -0.03 -0.00 0.18 -0.04 1.99 2.09 3k9mC1 GLU 8 HG2 -0.04 -0.08 0.14 -0.04 2.34 2.32 3k9mC1 GLU 8 HG3 -0.05 0.07 -0.07 -0.04 2.34 2.25 3k9mC1 ALA 9 H -0.06 0.03 0.17 -0.55 8.40 7.99 3k9mC1 ALA 9 HA -0.14 0.25 0.47 -0.75 4.34 4.16 3k9mC1 ALA 9 HB3 -0.06 -0.03 0.09 -0.04 1.41 1.36 3k9mC1 LYS 10 H -0.34 0.48 0.35 -0.55 8.42 8.36 3k9mC1 LYS 10 HA -0.12 0.18 0.89 -0.75 4.32 4.52 3k9mC1 LYS 10 HB2 -0.41 0.00 -0.03 -0.04 1.87 1.38 3k9mC1 LYS 10 HB3 -0.14 -0.00 0.07 -0.04 1.79 1.68 3k9mC1 LYS 10 HG2 -0.32 0.05 -0.27 -0.04 1.46 0.88 3k9mC1 LYS 10 HG3 -0.87 -0.06 -0.01 -0.04 1.46 0.48 3k9mC1 LYS 10 HD2 -0.09 -0.04 -0.05 -0.04 1.69 1.47 3k9mC1 LYS 10 HD3 -0.11 0.02 -0.10 -0.04 1.68 1.45 3k9mC1 LYS 10 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.84 3k9mC1 LYS 10 HE3 -0.16 0.10 -0.01 -0.04 2.99 2.88 3k9mC1 PRO 11 HA 0.03 0.10 0.55 -0.51 4.44 4.62 3k9mC1 PRO 11 HB2 0.04 0.05 0.04 -0.04 2.28 2.36 3k9mC1 PRO 11 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 3k9mC1 PRO 11 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 3k9mC1 PRO 11 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 3k9mC1 PRO 11 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 3k9mC1 PRO 11 HD3 -0.03 0.16 0.21 -0.04 3.65 3.95 3k9mC1 ALA 12 H 0.09 0.50 0.22 -0.55 8.40 8.66 3k9mC1 ALA 12 HA 0.27 -0.02 0.18 -0.75 4.34 4.02 3k9mC1 ALA 12 HB3 0.06 -0.03 -0.27 -0.04 1.41 1.12 3k9mC1 THR 13 H -0.05 0.03 0.16 -0.55 8.28 7.88 3k9mC1 THR 13 HA 0.01 0.30 0.57 -0.75 4.39 4.51 3k9mC1 THR 13 HB 0.00 0.09 0.18 -0.04 4.32 4.55 3k9mC1 THR 13 HG23 0.09 0.06 -0.13 -0.04 1.22 1.20 3k9mC1 PRO 14 HA -0.05 0.11 0.44 -0.51 4.44 4.43 3k9mC1 PRO 14 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 3k9mC1 PRO 14 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 3k9mC1 PRO 14 HG2 -0.01 0.09 0.07 -0.04 2.03 2.13 3k9mC1 PRO 14 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 3k9mC1 PRO 14 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 3k9mC1 PRO 14 HD3 -0.01 0.23 0.18 -0.04 3.65 4.01 3k9mC1 GLU 15 H -0.08 0.15 -0.21 -0.55 8.60 7.91 3k9mC1 GLU 15 HA -0.10 0.16 0.64 -0.75 4.29 4.24 3k9mC1 GLU 15 HB2 -0.07 0.06 0.08 -0.04 2.09 2.12 3k9mC1 GLU 15 HB3 -0.13 -0.05 0.08 -0.04 1.99 1.85 3k9mC1 GLU 15 HG2 -0.20 0.01 -0.14 -0.04 2.34 1.97 3k9mC1 GLU 15 HG3 -0.14 0.01 -0.02 -0.04 2.34 2.15 3k9mC1 ILE 16 H -0.26 0.11 -0.08 -0.55 8.25 7.47 3k9mC1 ILE 16 HA -0.47 0.07 0.37 -0.75 4.18 3.39 3k9mC1 ILE 16 HB -0.38 -0.12 0.14 -0.04 1.89 1.50 3k9mC1 ILE 16 HG12 -2.12 0.07 -0.07 -0.04 1.49 -0.67 3k9mC1 ILE 16 HG13 -0.85 0.01 -0.01 -0.04 1.21 0.32 3k9mC1 ILE 16 HG23 -0.21 0.02 -0.16 -0.04 0.93 0.55 3k9mC1 ILE 16 HD13 -0.77 0.00 -0.07 -0.04 0.88 -0.00 3k9mC1 GLN 17 H -0.13 0.16 -0.53 -0.55 8.47 7.42 3k9mC1 GLN 17 HA -0.08 0.02 0.57 -0.75 4.36 4.12 3k9mC1 GLN 17 HB2 -0.05 0.06 -0.01 -0.04 2.15 2.11 3k9mC1 GLN 17 HB3 -0.06 0.08 0.14 -0.04 2.02 2.14 3k9mC1 GLN 17 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.32 3k9mC1 GLN 17 HG3 -0.04 -0.00 -0.05 -0.04 2.39 2.26 3k9mC1 GLN 17 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.97 3k9mC1 GLN 17 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 3k9mC1 GLU 18 H -0.10 0.44 -0.10 -0.55 8.60 8.29 3k9mC1 GLU 18 HA -0.06 0.03 0.49 -0.75 4.29 4.00 3k9mC1 GLU 18 HB2 -0.07 0.09 0.24 -0.04 2.09 2.31 3k9mC1 GLU 18 HB3 -0.09 0.04 0.14 -0.04 1.99 2.04 3k9mC1 GLU 18 HG2 -0.05 -0.04 0.09 -0.04 2.34 2.31 3k9mC1 GLU 18 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.32 3k9mC1 ILE 19 H -0.16 0.40 -0.32 -0.55 8.25 7.62 3k9mC1 ILE 19 HA -0.10 0.08 0.46 -0.75 4.18 3.86 3k9mC1 ILE 19 HB -0.24 0.14 0.11 -0.04 1.89 1.86 3k9mC1 ILE 19 HG12 -0.23 0.02 -0.03 -0.04 1.49 1.21 3k9mC1 ILE 19 HG13 -0.22 0.01 -0.04 -0.04 1.21 0.93 3k9mC1 ILE 19 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.58 3k9mC1 ILE 19 HD13 -0.68 -0.02 -0.12 -0.04 0.88 0.01 3k9mC1 VAL 20 H -0.10 0.42 -0.08 -0.55 8.24 7.93 3k9mC1 VAL 20 HA -0.04 -0.02 0.15 -0.75 4.13 3.47 3k9mC1 VAL 20 HB -0.04 -0.06 -0.01 -0.04 2.12 1.97 3k9mC1 VAL 20 HG13 -0.05 0.05 -0.01 -0.04 0.97 0.92 3k9mC1 VAL 20 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 3k9mC1 ASP 21 H -0.05 0.34 -0.56 -0.55 8.40 7.59 3k9mC1 ASP 21 HA -0.01 0.04 0.65 -0.75 4.63 4.56 3k9mC1 ASP 21 HB2 -0.03 0.10 0.11 -0.04 2.71 2.85 3k9mC1 ASP 21 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 3k9mC1 LYS 22 H -0.04 0.51 -0.00 -0.55 8.42 8.34 3k9mC1 LYS 22 HA -0.01 0.04 0.54 -0.75 4.32 4.14 3k9mC1 LYS 22 HB2 -0.04 0.18 0.27 -0.04 1.87 2.24 3k9mC1 LYS 22 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.63 3k9mC1 LYS 22 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 3k9mC1 LYS 22 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 3k9mC1 LYS 22 HD2 -0.01 -0.02 0.10 -0.04 1.69 1.73 3k9mC1 LYS 22 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.65 3k9mC1 LYS 22 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3k9mC1 LYS 22 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.93 3k9mC1 VAL 23 H -0.01 0.56 -0.26 -0.55 8.24 7.98 3k9mC1 VAL 23 HA 0.02 0.13 0.74 -0.75 4.13 4.27 3k9mC1 VAL 23 HB 0.03 -0.15 0.04 -0.04 2.12 2.00 3k9mC1 VAL 23 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 3k9mC1 VAL 23 HG23 0.00 0.09 -0.27 -0.04 0.95 0.72 3k9mC1 LYS 24 H 0.01 0.22 -0.55 -0.55 8.42 7.54 3k9mC1 LYS 24 HA 0.04 -0.03 0.54 -0.75 4.32 4.12 3k9mC1 LYS 24 HB2 0.01 0.07 0.36 -0.04 1.87 2.27 3k9mC1 LYS 24 HB3 0.03 0.15 0.19 -0.04 1.79 2.12 3k9mC1 LYS 24 HG2 0.07 0.01 -0.05 -0.04 1.46 1.45 3k9mC1 LYS 24 HG3 0.10 -0.13 0.03 -0.04 1.46 1.43 3k9mC1 LYS 24 HD2 0.03 -0.16 0.01 -0.04 1.69 1.52 3k9mC1 LYS 24 HD3 0.02 0.06 0.07 -0.04 1.68 1.79 3k9mC1 LYS 24 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 3k9mC1 LYS 24 HE3 0.12 -0.00 -0.11 -0.04 2.99 2.95 3k9mC1 PRO 25 HA 0.03 0.05 0.29 -0.51 4.44 4.30 3k9mC1 PRO 25 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 3k9mC1 PRO 25 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3k9mC1 PRO 25 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 3k9mC1 PRO 25 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3k9mC1 PRO 25 HD2 0.02 0.07 -0.33 -0.04 3.68 3.40 3k9mC1 PRO 25 HD3 0.02 0.16 0.12 -0.04 3.65 3.90 3k9mC1 GLN 26 H 0.04 0.13 -0.58 -0.55 8.47 7.52 3k9mC1 GLN 26 HA 0.05 0.06 0.38 -0.75 4.36 4.09 3k9mC1 GLN 26 HB2 0.05 0.09 0.12 -0.04 2.15 2.36 3k9mC1 GLN 26 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 3k9mC1 GLN 26 HG2 0.04 0.02 0.03 -0.04 2.40 2.45 3k9mC1 GLN 26 HG3 0.03 0.04 0.04 -0.04 2.39 2.47 3k9mC1 GLN 26 HE21 0.03 0.06 -0.21 -0.04 6.97 6.81 3k9mC1 GLN 26 HE22 0.02 0.18 0.01 -0.04 7.69 7.86 3k9mC1 LEU 27 H 0.07 0.63 -0.00 -0.55 8.37 8.52 3k9mC1 LEU 27 HA 0.10 0.02 0.61 -0.75 4.35 4.33 3k9mC1 LEU 27 HB2 0.07 -0.02 0.08 -0.04 1.64 1.72 3k9mC1 LEU 27 HB3 0.08 0.13 0.13 -0.04 1.64 1.94 3k9mC1 LEU 27 HG 0.13 0.01 -0.17 -0.04 1.64 1.56 3k9mC1 LEU 27 HD13 -0.13 -0.04 0.07 -0.04 0.93 0.79 3k9mC1 LEU 27 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3k9mC1 GLU 28 H 0.09 0.56 -0.18 -0.55 8.60 8.52 3k9mC1 GLU 28 HA 0.05 0.00 0.30 -0.75 4.29 3.90 3k9mC1 GLU 28 HB2 0.06 0.09 0.07 -0.04 2.09 2.27 3k9mC1 GLU 28 HB3 0.02 0.07 0.10 -0.04 1.99 2.15 3k9mC1 GLU 28 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.25 3k9mC1 GLU 28 HG3 -0.07 0.24 0.10 -0.04 2.34 2.57 3k9mC1 GLU 29 H 0.04 0.39 -0.12 -0.55 8.60 8.35 3k9mC1 GLU 29 HA 0.00 0.10 0.37 -0.75 4.29 4.01 3k9mC1 GLU 29 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 3k9mC1 GLU 29 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 3k9mC1 GLU 29 HG2 0.01 -0.03 0.02 -0.04 2.34 2.31 3k9mC1 GLU 29 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 3k9mC1 LYS 30 H 0.05 0.22 -0.45 -0.55 8.42 7.68 3k9mC1 LYS 30 HA 0.08 0.13 0.61 -0.75 4.32 4.38 3k9mC1 LYS 30 HB2 0.13 0.07 0.17 -0.04 1.87 2.21 3k9mC1 LYS 30 HB3 0.28 -0.06 -0.00 -0.04 1.79 1.97 3k9mC1 LYS 30 HG2 0.15 -0.03 0.02 -0.04 1.46 1.56 3k9mC1 LYS 30 HG3 0.09 0.00 -0.04 -0.04 1.46 1.47 3k9mC1 LYS 30 HD2 0.14 0.16 0.07 -0.04 1.69 2.01 3k9mC1 LYS 30 HD3 0.14 -0.07 -0.03 -0.04 1.68 1.68 3k9mC1 LYS 30 HE2 0.07 0.02 0.03 -0.04 2.99 3.07 3k9mC1 LYS 30 HE3 0.07 -0.04 0.03 -0.04 2.99 3.00 3k9mC1 THR 31 H -0.02 0.44 0.04 -0.55 8.28 8.20 3k9mC1 THR 31 HA -0.03 0.17 0.83 -0.75 4.39 4.61 3k9mC1 THR 31 HB -0.08 -0.04 0.13 -0.04 4.32 4.29 3k9mC1 THR 31 HG23 -0.41 -0.01 0.02 -0.04 1.22 0.78 3k9mC1 ASN 32 H -0.02 0.18 -0.33 -0.55 8.53 7.81 3k9mC1 ASN 32 HA -0.03 0.04 0.32 -0.75 4.76 4.33 3k9mC1 ASN 32 HB2 -0.01 -0.00 -0.43 -0.04 2.88 2.39 3k9mC1 ASN 32 HB3 -0.03 0.05 0.13 -0.04 2.79 2.89 3k9mC1 ASN 32 HD21 -0.02 -0.06 0.05 -0.04 7.03 6.96 3k9mC1 ASN 32 HD22 -0.04 0.03 0.26 -0.04 7.74 7.95 3k9mC1 GLU 33 H -0.12 -0.10 -0.73 -0.55 8.60 7.10 3k9mC1 GLU 33 HA -0.18 0.09 0.40 -0.75 4.29 3.83 3k9mC1 GLU 33 HB2 -0.53 -0.05 -0.10 -0.04 2.09 1.37 3k9mC1 GLU 33 HB3 -0.47 -0.07 0.00 -0.04 1.99 1.41 3k9mC1 GLU 33 HG2 -0.10 0.23 -0.09 -0.04 2.34 2.33 3k9mC1 GLU 33 HG3 -0.07 -0.07 -0.03 -0.04 2.34 2.13 3k9mC1 THR 34 H -0.33 0.16 0.07 -0.55 8.28 7.63 3k9mC1 THR 34 HA -0.28 0.11 0.68 -0.75 4.39 4.15 3k9mC1 THR 34 HB -0.12 -0.02 0.03 -0.04 4.32 4.16 3k9mC1 THR 34 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.94 3k9mC1 TYR 35 H -0.14 0.21 0.02 -0.55 8.29 7.83 3k9mC1 TYR 35 HA -0.02 0.15 0.77 -0.75 4.56 4.70 3k9mC1 TYR 35 HB2 -0.02 -0.00 -0.14 -0.04 3.06 2.86 3k9mC1 TYR 35 HB3 -0.02 0.06 -0.11 -0.04 2.98 2.87 3k9mC1 TYR 35 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.01 3k9mC1 TYR 35 HE2 -0.05 0.01 -0.17 -0.04 6.85 6.60 3k9mC1 GLY 36 H 0.08 0.18 0.12 -0.55 8.43 8.27 3k9mC1 GLY 36 HA2 0.03 0.09 0.46 -0.51 4.01 4.09 3k9mC1 GLY 36 HA3 0.03 0.04 0.31 -0.51 4.01 3.88 3k9mC1 LYS 37 H 0.08 0.08 -0.25 -0.55 8.42 7.77 3k9mC1 LYS 37 HA 0.03 0.02 0.29 -0.75 4.32 3.90 3k9mC1 LYS 37 HB2 0.01 0.16 -0.28 -0.04 1.87 1.72 3k9mC1 LYS 37 HB3 0.01 -0.03 -0.11 -0.04 1.79 1.61 3k9mC1 LYS 37 HG2 0.00 -0.03 0.09 -0.04 1.46 1.49 3k9mC1 LYS 37 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 3k9mC1 LYS 37 HD2 -0.00 0.08 -0.40 -0.04 1.69 1.32 3k9mC1 LYS 37 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 3k9mC1 LYS 37 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3k9mC1 LYS 37 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 3k9mC1 LEU 38 H -0.02 0.16 0.05 -0.55 8.37 8.01 3k9mC1 LEU 38 HA -0.10 0.32 0.82 -0.75 4.35 4.64 3k9mC1 LEU 38 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 3k9mC1 LEU 38 HB3 -0.09 -0.05 -0.08 -0.04 1.64 1.38 3k9mC1 LEU 38 HG -0.25 -0.04 -0.06 -0.04 1.64 1.25 3k9mC1 LEU 38 HD13 -0.19 0.02 -0.06 -0.04 0.93 0.65 3k9mC1 LEU 38 HD23 -0.54 0.03 -0.10 -0.04 0.89 0.24 3k9mC1 GLU 39 H -0.02 0.38 0.20 -0.55 8.60 8.61 3k9mC1 GLU 39 HA 0.01 0.16 0.97 -0.75 4.29 4.68 3k9mC1 GLU 39 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 3k9mC1 GLU 39 HB3 0.01 0.04 -0.09 -0.04 1.99 1.91 3k9mC1 GLU 39 HG2 -0.02 0.25 0.17 -0.04 2.34 2.69 3k9mC1 GLU 39 HG3 0.02 -0.15 0.20 -0.04 2.34 2.36 3k9mC1 ALA 40 H 0.01 0.16 0.06 -0.55 8.40 8.08 3k9mC1 ALA 40 HA 0.06 0.21 0.48 -0.75 4.34 4.34 3k9mC1 ALA 40 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 3k9mC1 VAL 41 H 0.07 0.38 0.44 -0.55 8.24 8.58 3k9mC1 VAL 41 HA 0.05 0.17 0.97 -0.75 4.13 4.57 3k9mC1 VAL 41 HB 0.02 -0.03 0.11 -0.04 2.12 2.17 3k9mC1 VAL 41 HG13 0.20 0.05 -0.17 -0.04 0.97 1.00 3k9mC1 VAL 41 HG23 -0.15 0.02 0.01 -0.04 0.95 0.80 3k9mC1 GLN 42 H 0.04 0.14 0.41 -0.55 8.47 8.52 3k9mC1 GLN 42 HA 0.04 0.25 0.88 -0.75 4.36 4.78 3k9mC1 GLN 42 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.20 3k9mC1 GLN 42 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.98 3k9mC1 GLN 42 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 3k9mC1 GLN 42 HG3 -0.07 0.01 -0.09 -0.04 2.39 2.21 3k9mC1 GLN 42 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 3k9mC1 GLN 42 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.60 3k9mC1 TYR 43 H -0.02 0.37 0.26 -0.55 8.29 8.35 3k9mC1 TYR 43 HA 0.02 0.25 0.33 -0.75 4.56 4.41 3k9mC1 TYR 43 HB2 0.08 -0.01 -0.02 -0.04 3.06 3.07 3k9mC1 TYR 43 HB3 0.02 0.01 -0.10 -0.04 2.98 2.88 3k9mC1 TYR 43 HD2 0.12 0.04 -0.34 -0.04 7.15 6.93 3k9mC1 TYR 43 HE2 0.12 0.09 -0.17 -0.04 6.85 6.84 3k9mC1 LYS 44 H 0.20 0.36 0.21 -0.55 8.42 8.63 3k9mC1 LYS 44 HA -0.12 0.25 0.70 -0.75 4.32 4.39 3k9mC1 LYS 44 HB2 0.09 -0.11 0.04 -0.04 1.87 1.85 3k9mC1 LYS 44 HB3 0.02 0.11 0.09 -0.04 1.79 1.97 3k9mC1 LYS 44 HG2 -0.05 0.54 -0.14 -0.04 1.46 1.77 3k9mC1 LYS 44 HG3 -0.07 -0.09 -0.36 -0.04 1.46 0.91 3k9mC1 LYS 44 HD2 -0.02 -0.14 -0.12 -0.04 1.69 1.36 3k9mC1 LYS 44 HD3 -0.04 -0.03 -0.14 -0.04 1.68 1.42 3k9mC1 LYS 44 HE2 -0.04 0.11 -0.04 -0.04 2.99 2.98 3k9mC1 LYS 44 HE3 -0.04 -0.16 -0.00 -0.04 2.99 2.74 3k9mC1 THR 45 H -0.01 0.19 0.19 -0.55 8.28 8.10 3k9mC1 THR 45 HA -0.09 0.41 1.09 -0.75 4.39 5.04 3k9mC1 THR 45 HB -0.20 0.00 0.12 -0.04 4.32 4.20 3k9mC1 THR 45 HG23 0.18 -0.00 -0.14 -0.04 1.22 1.22 3k9mC1 GLN 46 H -0.15 0.32 0.26 -0.55 8.47 8.35 3k9mC1 GLN 46 HA -0.01 0.16 0.75 -0.75 4.36 4.51 3k9mC1 GLN 46 HB2 0.08 -0.00 -0.28 -0.04 2.15 1.90 3k9mC1 GLN 46 HB3 0.03 -0.10 -0.06 -0.04 2.02 1.85 3k9mC1 GLN 46 HG2 0.02 0.03 -0.44 -0.04 2.40 1.97 3k9mC1 GLN 46 HG3 0.03 0.31 -0.29 -0.04 2.39 2.40 3k9mC1 GLN 46 HE21 0.07 -0.09 -0.08 -0.04 6.97 6.83 3k9mC1 GLN 46 HE22 0.03 0.20 -0.04 -0.04 7.69 7.84 3k9mC1 VAL 47 H -0.01 0.25 0.13 -0.55 8.24 8.06 3k9mC1 VAL 47 HA -0.03 0.17 1.03 -0.75 4.13 4.54 3k9mC1 VAL 47 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 3k9mC1 VAL 47 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 3k9mC1 VAL 47 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.85 3k9mC1 VAL 48 H 0.03 0.53 0.38 -0.55 8.24 8.63 3k9mC1 VAL 48 HA 0.03 0.14 0.54 -0.75 4.13 4.09 3k9mC1 VAL 48 HB 0.06 -0.10 0.10 -0.04 2.12 2.14 3k9mC1 VAL 48 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 3k9mC1 VAL 48 HG23 0.26 -0.02 -0.34 -0.04 0.95 0.81 3k9mC1 ALA 49 H 0.05 0.13 0.06 -0.55 8.40 8.10 3k9mC1 ALA 49 HA 0.06 0.10 0.62 -0.75 4.34 4.36 3k9mC1 ALA 49 HB3 0.03 0.00 0.17 -0.04 1.41 1.57 3k9mC1 GLY 50 H 0.08 0.78 -0.06 -0.55 8.43 8.68 3k9mC1 GLY 50 HA2 -0.04 0.01 0.28 -0.51 4.01 3.75 3k9mC1 GLY 50 HA3 0.11 0.08 0.19 -0.51 4.01 3.88 3k9mC1 THR 51 H -0.39 0.56 0.24 -0.55 8.28 8.14 3k9mC1 THR 51 HA -0.14 0.33 1.23 -0.75 4.39 5.06 3k9mC1 THR 51 HB -0.39 -0.03 0.13 -0.04 4.32 3.99 3k9mC1 THR 51 HG23 -0.46 0.06 -0.03 -0.04 1.22 0.74 3k9mC1 ASN 52 H -0.10 0.32 0.15 -0.55 8.53 8.36 3k9mC1 ASN 52 HA -0.12 0.19 0.95 -0.75 4.76 5.02 3k9mC1 ASN 52 HB2 -0.09 0.00 -0.00 -0.04 2.88 2.75 3k9mC1 ASN 52 HB3 -0.37 0.01 -0.16 -0.04 2.79 2.23 3k9mC1 ASN 52 HD21 0.05 0.00 -0.12 -0.04 7.03 6.92 3k9mC1 ASN 52 HD22 0.04 0.04 -0.12 -0.04 7.74 7.65 3k9mC1 TYR 53 H -0.06 0.83 0.35 -0.55 8.29 8.86 3k9mC1 TYR 53 HA -0.02 0.32 1.11 -0.75 4.56 5.21 3k9mC1 TYR 53 HB2 -0.12 -0.01 0.23 -0.04 3.06 3.13 3k9mC1 TYR 53 HB3 -0.06 -0.05 0.02 -0.04 2.98 2.85 3k9mC1 TYR 53 HD2 -0.03 0.06 -0.08 -0.04 7.15 7.06 3k9mC1 TYR 53 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.68 3k9mC1 TYR 54 H 0.20 0.74 0.24 -0.55 8.29 8.92 3k9mC1 TYR 54 HA 0.01 0.31 0.99 -0.75 4.56 5.11 3k9mC1 TYR 54 HB2 -0.01 -0.02 0.13 -0.04 3.06 3.12 3k9mC1 TYR 54 HB3 -0.02 -0.03 -0.01 -0.04 2.98 2.87 3k9mC1 TYR 54 HD2 -0.19 0.04 -0.21 -0.04 7.15 6.74 3k9mC1 TYR 54 HE2 -0.82 0.02 -0.12 -0.04 6.85 5.89 3k9mC1 ILE 55 H 0.10 0.69 0.20 -0.55 8.25 8.69 3k9mC1 ILE 55 HA 0.14 0.17 0.67 -0.75 4.18 4.41 3k9mC1 ILE 55 HB 0.05 -0.04 0.03 -0.04 1.89 1.88 3k9mC1 ILE 55 HG12 0.04 0.16 -0.01 -0.04 1.49 1.64 3k9mC1 ILE 55 HG13 -0.06 -0.01 -0.02 -0.04 1.21 1.08 3k9mC1 ILE 55 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 3k9mC1 ILE 55 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 3k9mC1 LYS 56 H 0.06 0.66 0.37 -0.55 8.42 8.95 3k9mC1 LYS 56 HA 0.10 0.25 0.92 -0.75 4.32 4.83 3k9mC1 LYS 56 HB2 -0.09 0.04 0.03 -0.04 1.87 1.80 3k9mC1 LYS 56 HB3 0.00 -0.22 0.36 -0.04 1.79 1.90 3k9mC1 LYS 56 HG2 -0.15 -0.05 0.04 -0.04 1.46 1.26 3k9mC1 LYS 56 HG3 0.10 0.07 -0.24 -0.04 1.46 1.35 3k9mC1 LYS 56 HD2 0.09 0.03 -0.09 -0.04 1.69 1.67 3k9mC1 LYS 56 HD3 0.45 -0.01 -0.12 -0.04 1.68 1.97 3k9mC1 LYS 56 HE2 -0.03 -0.10 -0.02 -0.04 2.99 2.80 3k9mC1 LYS 56 HE3 -0.19 0.08 0.01 -0.04 2.99 2.85 3k9mC1 VAL 57 H 0.16 0.71 0.27 -0.55 8.24 8.83 3k9mC1 VAL 57 HA 0.12 0.27 0.84 -0.75 4.13 4.61 3k9mC1 VAL 57 HB -0.01 -0.05 -0.15 -0.04 2.12 1.87 3k9mC1 VAL 57 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.65 3k9mC1 VAL 57 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 3k9mC1 ARG 58 H 0.08 0.44 0.25 -0.55 8.46 8.67 3k9mC1 ARG 58 HA -0.21 0.08 0.94 -0.75 4.34 4.39 3k9mC1 ARG 58 HB2 -0.00 0.06 0.10 -0.04 1.90 2.02 3k9mC1 ARG 58 HB3 -0.09 0.02 0.11 -0.04 1.80 1.80 3k9mC1 ARG 58 HG2 -1.12 -0.07 -0.07 -0.04 1.67 0.37 3k9mC1 ARG 58 HG3 -0.46 -0.02 -0.04 -0.04 1.67 1.11 3k9mC1 ARG 58 HD2 -0.15 0.12 -0.32 -0.04 3.22 2.82 3k9mC1 ARG 58 HD3 -0.26 -0.17 -0.30 -0.04 3.22 2.46 3k9mC1 ALA 59 H -0.15 0.24 0.08 -0.55 8.40 8.03 3k9mC1 ALA 59 HA -0.09 0.18 0.83 -0.75 4.34 4.51 3k9mC1 ALA 59 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 3k9mC1 GLY 60 H -0.01 0.01 0.12 -0.55 8.43 8.00 3k9mC1 GLY 60 HA2 -0.00 0.18 0.63 -0.51 4.01 4.30 3k9mC1 GLY 60 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 3k9mC1 ASP 61 H -0.03 -0.02 0.10 -0.55 8.40 7.91 3k9mC1 ASP 61 HA -0.03 0.18 0.41 -0.75 4.63 4.43 3k9mC1 ASP 61 HB2 -0.03 0.00 0.13 -0.04 2.71 2.77 3k9mC1 ASP 61 HB3 -0.02 -0.02 0.18 -0.04 2.70 2.79 3k9mC1 ASN 62 H -0.03 0.14 0.05 -0.55 8.53 8.14 3k9mC1 ASN 62 HA -0.13 0.30 0.99 -0.75 4.76 5.17 3k9mC1 ASN 62 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.92 3k9mC1 ASN 62 HB3 0.01 -0.02 0.21 -0.04 2.79 2.94 3k9mC1 ASN 62 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 3k9mC1 ASN 62 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 3k9mC1 LYS 63 H -0.15 0.37 -0.31 -0.55 8.42 7.78 3k9mC1 LYS 63 HA 0.05 0.01 0.47 -0.75 4.32 4.10 3k9mC1 LYS 63 HB2 -0.02 -0.14 -0.20 -0.04 1.87 1.47 3k9mC1 LYS 63 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 3k9mC1 LYS 63 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 3k9mC1 LYS 63 HG3 0.03 0.20 0.20 -0.04 1.46 1.86 3k9mC1 LYS 63 HD2 0.03 0.08 0.20 -0.04 1.69 1.96 3k9mC1 LYS 63 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 3k9mC1 LYS 63 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3k9mC1 LYS 63 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 3k9mC1 TYR 64 H 0.25 0.17 -0.27 -0.55 8.29 7.89 3k9mC1 TYR 64 HA 0.02 0.08 0.89 -0.75 4.56 4.80 3k9mC1 TYR 64 HB2 0.06 0.19 -0.02 -0.04 3.06 3.24 3k9mC1 TYR 64 HB3 0.09 0.02 0.02 -0.04 2.98 3.07 3k9mC1 TYR 64 HD2 0.04 -0.05 -0.29 -0.04 7.15 6.80 3k9mC1 TYR 64 HE2 0.02 0.00 -0.07 -0.04 6.85 6.77 3k9mC1 MET 65 H 0.24 0.87 0.34 -0.55 8.47 9.38 3k9mC1 MET 65 HA 0.08 0.15 0.75 -0.75 4.52 4.74 3k9mC1 MET 65 HB2 0.01 -0.05 -0.20 -0.04 2.15 1.87 3k9mC1 MET 65 HB3 0.02 -0.00 -0.07 -0.04 2.03 1.94 3k9mC1 MET 65 HG2 0.07 0.07 -0.22 -0.04 2.63 2.51 3k9mC1 MET 65 HG3 0.05 0.03 -0.14 -0.04 2.56 2.46 3k9mC1 MET 65 HE3 -0.31 0.00 -0.14 -0.04 2.10 1.61 3k9mC1 HIS 66 H 0.18 0.34 0.10 -0.55 8.41 8.49 3k9mC1 HIS 66 HA 0.17 0.33 0.99 -0.75 4.63 5.37 3k9mC1 HIS 66 HB2 0.06 0.04 0.06 -0.04 3.26 3.38 3k9mC1 HIS 66 HB3 0.38 0.01 -0.13 -0.04 3.20 3.41 3k9mC1 HIS 66 HD2 0.12 -0.03 -0.72 -0.04 6.97 6.30 3k9mC1 HIS 66 HE1 0.05 0.18 -0.28 -0.04 7.75 7.66 3k9mC1 LEU 67 H 0.26 0.50 0.23 -0.55 8.37 8.81 3k9mC1 LEU 67 HA 0.36 0.16 1.05 -0.75 4.35 5.17 3k9mC1 LEU 67 HB2 0.10 -0.06 0.05 -0.04 1.64 1.70 3k9mC1 LEU 67 HB3 0.13 0.02 -0.08 -0.04 1.64 1.67 3k9mC1 LEU 67 HG 0.14 -0.06 -0.66 -0.04 1.64 1.02 3k9mC1 LEU 67 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 3k9mC1 LEU 67 HD23 0.14 0.02 -0.05 -0.04 0.89 0.95 3k9mC1 LYS 68 H 0.29 0.72 0.35 -0.55 8.42 9.22 3k9mC1 LYS 68 HA -0.44 0.33 0.92 -0.75 4.32 4.37 3k9mC1 LYS 68 HB2 -0.73 -0.03 0.05 -0.04 1.87 1.12 3k9mC1 LYS 68 HB3 -0.05 0.03 0.26 -0.04 1.79 1.99 3k9mC1 LYS 68 HG2 -0.29 -0.04 -0.28 -0.04 1.46 0.81 3k9mC1 LYS 68 HG3 -0.87 0.00 -0.11 -0.04 1.46 0.45 3k9mC1 LYS 68 HD2 -0.05 -0.04 -0.12 -0.04 1.69 1.44 3k9mC1 LYS 68 HD3 -0.09 -0.01 -0.11 -0.04 1.68 1.43 3k9mC1 LYS 68 HE2 -0.34 -0.10 -0.05 -0.04 2.99 2.47 3k9mC1 LYS 68 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 3k9mC1 VAL 69 H -0.11 0.66 0.36 -0.55 8.24 8.60 3k9mC1 VAL 69 HA 0.03 0.28 1.12 -0.75 4.13 4.80 3k9mC1 VAL 69 HB 0.03 -0.04 0.10 -0.04 2.12 2.18 3k9mC1 VAL 69 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 3k9mC1 VAL 69 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.64 3k9mC1 PHE 70 H 0.15 0.36 0.17 -0.55 8.34 8.47 3k9mC1 PHE 70 HA -0.05 0.14 0.83 -0.75 4.62 4.78 3k9mC1 PHE 70 HB2 -0.05 0.01 0.02 -0.04 3.15 3.09 3k9mC1 PHE 70 HB3 -0.02 0.00 0.01 -0.04 3.06 3.01 3k9mC1 PHE 70 HD2 -0.04 -0.04 -0.27 -0.04 7.28 6.89 3k9mC1 PHE 70 HE2 -0.02 -0.06 -0.34 -0.04 7.38 6.91 3k9mC1 PHE 70 HZ -0.02 0.29 -0.11 -0.04 7.32 7.44 3k9mC1 LYS 71 H -0.97 0.53 0.21 -0.55 8.42 7.63 3k9mC1 LYS 71 HA -0.19 0.05 0.71 -0.75 4.32 4.14 3k9mC1 LYS 71 HB2 0.14 -0.01 -0.05 -0.04 1.87 1.91 3k9mC1 LYS 71 HB3 -0.15 -0.02 0.19 -0.04 1.79 1.77 3k9mC1 LYS 71 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 3k9mC1 LYS 71 HG3 0.13 -0.06 -0.04 -0.04 1.46 1.44 3k9mC1 LYS 71 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 3k9mC1 LYS 71 HD3 -0.08 0.21 -0.19 -0.04 1.68 1.58 3k9mC1 LYS 71 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.88 3k9mC1 LYS 71 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 3k9mC1 SER 72 H -0.16 -0.00 -0.03 -0.55 8.46 7.72 3k9mC1 SER 72 HA -0.11 0.07 0.32 -0.75 4.49 4.02 3k9mC1 SER 72 HB2 0.03 -0.11 0.08 -0.04 3.95 3.90 3k9mC1 SER 72 HB3 -0.02 0.24 0.16 -0.04 3.93 4.27 3k9mC1 LEU 73 H 0.02 0.12 0.22 -0.55 8.37 8.18 3k9mC1 LEU 73 HA -0.04 0.21 0.73 -0.75 4.35 4.51 3k9mC1 LEU 73 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 3k9mC1 LEU 73 HB3 0.02 -0.15 0.02 -0.04 1.64 1.49 3k9mC1 LEU 73 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3k9mC1 LEU 73 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 3k9mC1 LEU 73 HD23 0.04 0.04 -0.12 -0.04 0.89 0.81 3k9mC1 PRO 74 HA -0.01 0.06 0.19 -0.51 4.44 4.17 3k9mC1 PRO 74 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.26 3k9mC1 PRO 74 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 3k9mC1 PRO 74 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 3k9mC1 PRO 74 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3k9mC1 PRO 74 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 3k9mC1 PRO 74 HD3 -0.02 0.18 0.12 -0.04 3.65 3.89 3k9mC1 GLY 75 H 0.01 0.01 -0.38 -0.55 8.43 7.52 3k9mC1 GLY 75 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 3k9mC1 GLY 75 HA3 0.01 -0.04 0.27 -0.51 4.01 3.75 3k9mC1 GLN 76 H 0.02 -0.01 0.00 -0.55 8.47 7.94 3k9mC1 GLN 76 HA 0.02 0.01 0.39 -0.75 4.36 4.02 3k9mC1 GLN 76 HB2 0.04 -0.07 0.16 -0.04 2.15 2.25 3k9mC1 GLN 76 HB3 0.04 0.00 0.16 -0.04 2.02 2.18 3k9mC1 GLN 76 HG2 0.04 -0.01 -0.12 -0.04 2.40 2.28 3k9mC1 GLN 76 HG3 0.03 0.02 0.05 -0.04 2.39 2.45 3k9mC1 GLN 76 HE21 0.08 0.02 0.02 -0.04 6.97 7.05 3k9mC1 GLN 76 HE22 0.11 -0.07 0.05 -0.04 7.69 7.75 3k9mC1 ASN 77 H 0.01 0.42 -0.21 -0.55 8.53 8.21 3k9mC1 ASN 77 HA 0.00 0.12 0.25 -0.75 4.76 4.38 3k9mC1 ASN 77 HB2 0.01 0.50 0.27 -0.04 2.88 3.63 3k9mC1 ASN 77 HB3 0.01 -0.10 -0.28 -0.04 2.79 2.38 3k9mC1 ASN 77 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 3k9mC1 ASN 77 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 3k9mC1 GLU 78 H -0.00 0.19 0.04 -0.55 8.60 8.28 3k9mC1 GLU 78 HA -0.02 0.07 0.72 -0.75 4.29 4.31 3k9mC1 GLU 78 HB2 -0.01 0.00 0.20 -0.04 2.09 2.24 3k9mC1 GLU 78 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 3k9mC1 GLU 78 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3k9mC1 GLU 78 HG3 -0.02 -0.00 0.00 -0.04 2.34 2.29 3k9mC1 ASP 79 H -0.02 0.03 -0.03 -0.55 8.40 7.83 3k9mC1 ASP 79 HA 0.01 0.24 0.76 -0.75 4.63 4.89 3k9mC1 ASP 79 HB2 0.05 -0.12 0.07 -0.04 2.71 2.67 3k9mC1 ASP 79 HB3 0.05 0.06 0.17 -0.04 2.70 2.94 3k9mC1 LEU 80 H 0.05 0.16 0.06 -0.55 8.37 8.09 3k9mC1 LEU 80 HA 0.00 0.27 0.57 -0.75 4.35 4.44 3k9mC1 LEU 80 HB2 -0.01 0.02 -0.70 -0.04 1.64 0.91 3k9mC1 LEU 80 HB3 0.00 -0.04 -0.22 -0.04 1.64 1.33 3k9mC1 LEU 80 HG -0.04 -0.10 -0.01 -0.04 1.64 1.44 3k9mC1 LEU 80 HD13 -0.06 0.03 0.06 -0.04 0.93 0.92 3k9mC1 LEU 80 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 3k9mC1 VAL 81 H 0.06 0.27 0.13 -0.55 8.24 8.15 3k9mC1 VAL 81 HA 0.05 0.01 0.31 -0.75 4.13 3.75 3k9mC1 VAL 81 HB 0.07 0.25 0.32 -0.04 2.12 2.71 3k9mC1 VAL 81 HG13 0.13 -0.05 -0.18 -0.04 0.97 0.83 3k9mC1 VAL 81 HG23 0.05 0.07 -0.04 -0.04 0.95 1.00 3k9mC1 LEU 82 H 0.06 0.14 0.10 -0.55 8.37 8.13 3k9mC1 LEU 82 HA 0.08 0.12 0.69 -0.75 4.35 4.49 3k9mC1 LEU 82 HB2 0.09 0.01 0.07 -0.04 1.64 1.77 3k9mC1 LEU 82 HB3 0.11 0.06 0.01 -0.04 1.64 1.78 3k9mC1 LEU 82 HG 0.17 -0.13 -0.16 -0.04 1.64 1.49 3k9mC1 LEU 82 HD13 0.12 0.05 -0.04 -0.04 0.93 1.02 3k9mC1 LEU 82 HD23 0.21 0.01 -0.08 -0.04 0.89 0.99 3k9mC1 THR 83 H 0.07 0.52 0.42 -0.55 8.28 8.74 3k9mC1 THR 83 HA 0.04 0.20 0.90 -0.75 4.39 4.78 3k9mC1 THR 83 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 3k9mC1 THR 83 HG23 0.06 0.05 -0.03 -0.04 1.22 1.26 3k9mC1 GLY 84 H 0.12 0.07 0.10 -0.55 8.43 8.17 3k9mC1 GLY 84 HA2 0.02 0.04 0.56 -0.51 4.01 4.12 3k9mC1 GLY 84 HA3 0.22 0.09 0.32 -0.51 4.01 4.13 3k9mC1 TYR 85 H -0.24 0.14 0.15 -0.55 8.29 7.78 3k9mC1 TYR 85 HA 0.20 0.20 0.97 -0.75 4.56 5.18 3k9mC1 TYR 85 HB2 0.07 -0.08 0.21 -0.04 3.06 3.22 3k9mC1 TYR 85 HB3 0.09 0.00 0.09 -0.04 2.98 3.12 3k9mC1 TYR 85 HD2 0.04 -0.17 -0.03 -0.04 7.15 6.95 3k9mC1 TYR 85 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 3k9mC1 GLN 86 H 0.34 0.13 0.09 -0.55 8.47 8.48 3k9mC1 GLN 86 HA -0.02 0.13 0.53 -0.75 4.36 4.24 3k9mC1 GLN 86 HB2 -0.54 0.08 -0.41 -0.04 2.15 1.24 3k9mC1 GLN 86 HB3 -0.03 -0.17 0.13 -0.04 2.02 1.91 3k9mC1 GLN 86 HG2 -0.21 -0.04 0.01 -0.04 2.40 2.11 3k9mC1 GLN 86 HG3 -0.22 0.07 0.06 -0.04 2.39 2.25 3k9mC1 GLN 86 HE21 -1.35 -0.06 -0.05 -0.04 6.97 5.47 3k9mC1 GLN 86 HE22 -1.04 0.18 0.02 -0.04 7.69 6.81 3k9mC1 VAL 87 H 0.44 0.10 0.08 -0.55 8.24 8.32 3k9mC1 VAL 87 HA 0.04 -0.01 0.46 -0.75 4.13 3.86 3k9mC1 VAL 87 HB 0.05 0.07 0.05 -0.04 2.12 2.24 3k9mC1 VAL 87 HG13 -0.00 0.02 0.03 -0.04 0.97 0.98 3k9mC1 VAL 87 HG23 -0.33 -0.00 0.06 -0.04 0.95 0.64 3k9mC1 ASP 88 H 0.01 0.05 0.16 -0.55 8.40 8.08 3k9mC1 ASP 88 HA 0.00 -0.00 0.37 -0.75 4.63 4.25 3k9mC1 ASP 88 HB2 0.01 0.17 -0.05 -0.04 2.71 2.81 3k9mC1 ASP 88 HB3 0.00 -0.00 0.19 -0.04 2.70 2.85 3k9mC1 LYS 89 H -0.00 0.27 0.17 -0.55 8.42 8.30 3k9mC1 LYS 89 HA -0.06 0.19 0.89 -0.75 4.32 4.59 3k9mC1 LYS 89 HB2 -0.12 0.01 -0.01 -0.04 1.87 1.72 3k9mC1 LYS 89 HB3 -0.24 -0.10 0.01 -0.04 1.79 1.42 3k9mC1 LYS 89 HG2 -0.11 0.26 -0.26 -0.04 1.46 1.30 3k9mC1 LYS 89 HG3 -0.34 -0.09 -0.02 -0.04 1.46 0.97 3k9mC1 LYS 89 HD2 -0.15 -0.07 0.01 -0.04 1.69 1.43 3k9mC1 LYS 89 HD3 -0.09 -0.03 0.15 -0.04 1.68 1.67 3k9mC1 LYS 89 HE2 -0.06 0.27 -0.13 -0.04 2.99 3.03 3k9mC1 LYS 89 HE3 -0.11 -0.07 -0.07 -0.04 2.99 2.70 3k9mC1 ASN 90 H -0.06 0.11 0.06 -0.55 8.53 8.10 3k9mC1 ASN 90 HA 0.03 0.15 0.36 -0.75 4.76 4.55 3k9mC1 ASN 90 HB2 -0.01 0.07 0.03 -0.04 2.88 2.93 3k9mC1 ASN 90 HB3 0.00 -0.01 -0.13 -0.04 2.79 2.61 3k9mC1 ASN 90 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 3k9mC1 ASN 90 HD22 0.01 0.11 -0.11 -0.04 7.74 7.71 3k9mC1 LYS 91 H 0.08 0.19 0.17 -0.55 8.42 8.31 3k9mC1 LYS 91 HA 0.45 0.02 0.46 -0.75 4.32 4.49 3k9mC1 LYS 91 HB2 0.15 0.13 0.08 -0.04 1.87 2.19 3k9mC1 LYS 91 HB3 0.09 -0.04 0.16 -0.04 1.79 1.95 3k9mC1 LYS 91 HG2 0.08 0.02 -0.27 -0.04 1.46 1.26 3k9mC1 LYS 91 HG3 0.26 0.00 -0.04 -0.04 1.46 1.65 3k9mC1 LYS 91 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 3k9mC1 LYS 91 HD3 0.07 0.00 0.02 -0.04 1.68 1.73 3k9mC1 LYS 91 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 3k9mC1 LYS 91 HE3 0.06 0.01 -0.04 -0.04 2.99 2.97 3k9mC1 ASP 92 H 0.04 0.04 -0.22 -0.55 8.40 7.71 3k9mC1 ASP 92 HA -0.02 0.29 0.93 -0.75 4.63 5.07 3k9mC1 ASP 92 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.60 3k9mC1 ASP 92 HB3 0.00 0.00 0.12 -0.04 2.70 2.79 3k9mC1 ASP 93 H 0.03 0.29 -0.15 -0.55 8.40 8.02 3k9mC1 ASP 93 HA 0.02 0.13 0.81 -0.75 4.63 4.83 3k9mC1 ASP 93 HB2 0.03 0.01 -0.06 -0.04 2.71 2.65 3k9mC1 ASP 93 HB3 0.04 0.16 0.00 -0.04 2.70 2.87 3k9mC1 GLU 94 H 0.04 0.10 0.06 -0.55 8.60 8.25 3k9mC1 GLU 94 HA 0.02 0.06 0.57 -0.75 4.29 4.19 3k9mC1 GLU 94 HB2 0.02 0.03 -0.10 -0.04 2.09 1.99 3k9mC1 GLU 94 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3k9mC1 GLU 94 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 3k9mC1 GLU 94 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3k9mC1 LEU 95 H 0.01 0.10 0.06 -0.55 8.37 7.99 3k9mC1 LEU 95 HA 0.06 0.09 0.61 -0.75 4.35 4.36 3k9mC1 LEU 95 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 3k9mC1 LEU 95 HB3 -0.04 0.02 -0.11 -0.04 1.64 1.47 3k9mC1 LEU 95 HG -0.17 0.01 -0.12 -0.04 1.64 1.31 3k9mC1 LEU 95 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3k9mC1 LEU 95 HD23 -0.43 0.02 -0.29 -0.04 0.89 0.14 3k9mC1 THR 96 H 0.12 0.22 0.03 -0.55 8.28 8.10 3k9mC1 THR 96 HA -0.06 0.16 0.85 -0.75 4.39 4.58 3k9mC1 THR 96 HB 0.01 0.03 -0.06 -0.04 4.32 4.26 3k9mC1 THR 96 HG23 0.04 0.07 -0.35 -0.04 1.22 0.93 3k9mC1 GLY 97 H -0.14 0.12 0.07 -0.55 8.43 7.93 3k9mC1 GLY 97 HA2 -0.75 -0.01 0.27 -0.51 4.01 3.01 3k9mC1 GLY 97 HA3 -0.20 0.03 0.28 -0.51 4.01 3.62 3k9mC1 PHE 98 H -0.55 0.08 0.05 -0.55 8.34 7.37 3k9mC1 PHE 98 HA 0.01 0.22 0.41 -0.75 4.62 4.50 3k9mC1 PHE 98 HB2 0.05 0.01 0.03 -0.04 3.15 3.20 3k9mC1 PHE 98 HB3 0.02 0.09 -0.20 -0.04 3.06 2.93 3k9mC1 PHE 98 HD2 0.09 0.10 -0.06 -0.04 7.28 7.37 3k9mC1 PHE 98 HE2 0.21 -0.06 -0.22 -0.04 7.38 7.27 3k9mC1 PHE 98 HZ 0.21 -0.09 -0.30 -0.04 7.32 7.10