============================================================================= 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. PHE 11 1.000 9.682 8.554 -0.452 -99.200 -91.000 PHE 16 1.000 0.689 -1.731 1.660 -99.200 -91.000 PHE 25 1.000 0.455 1.837 -2.631 -99.200 -91.000 HIS 47 0.900 -18.891 -4.811 -13.295 -99.200 -91.000 PHE 48 1.000 -9.278 -3.894 -11.070 -99.200 -91.000 PHE 73 1.000 -3.712 -9.180 -2.846 -99.200 -91.000 PHE 93 1.000 -3.340 -2.695 -1.420 -99.200 -91.000 PHE 118 1.000 4.963 -4.163 -11.470 -99.200 -91.000 TYR 135 0.840 7.702 4.545 -2.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k0sA17 MET 1 H 0.01 0.00 0.09 -0.55 8.47 8.01 1k0sA17 MET 1 HA 0.01 -0.10 0.22 -0.75 4.52 3.89 1k0sA17 MET 1 HB2 0.00 0.04 0.05 -0.04 2.15 2.20 1k0sA17 MET 1 HB3 0.01 0.03 0.01 -0.04 2.03 2.04 1k0sA17 MET 1 HG2 0.00 0.07 -0.02 -0.04 2.63 2.65 1k0sA17 MET 1 HG3 0.01 -0.21 -0.19 -0.04 2.56 2.12 1k0sA17 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1k0sA17 LYS 2 H 0.01 0.13 0.09 -0.55 8.42 8.10 1k0sA17 LYS 2 HA 0.01 0.15 0.42 -0.75 4.32 4.15 1k0sA17 LYS 2 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 1k0sA17 LYS 2 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 1k0sA17 LYS 2 HG2 0.01 0.03 0.13 -0.04 1.46 1.58 1k0sA17 LYS 2 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.32 1k0sA17 LYS 2 HD2 0.01 -0.11 0.01 -0.04 1.69 1.56 1k0sA17 LYS 2 HD3 0.01 0.09 0.04 -0.04 1.68 1.77 1k0sA17 LYS 2 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 1k0sA17 LYS 2 HE3 0.01 -0.00 0.07 -0.04 2.99 3.02 1k0sA17 THR 3 H 0.01 0.06 -0.17 -0.55 8.28 7.63 1k0sA17 THR 3 HA 0.01 0.04 0.30 -0.75 4.39 3.98 1k0sA17 THR 3 HB 0.01 0.22 0.22 -0.04 4.32 4.73 1k0sA17 THR 3 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 1k0sA17 LEU 4 H 0.01 0.86 -0.02 -0.55 8.37 8.68 1k0sA17 LEU 4 HA 0.01 0.05 0.38 -0.75 4.35 4.04 1k0sA17 LEU 4 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 1k0sA17 LEU 4 HB3 0.02 0.01 0.13 -0.04 1.64 1.76 1k0sA17 LEU 4 HG 0.02 0.04 -0.01 -0.04 1.64 1.64 1k0sA17 LEU 4 HD13 0.02 0.01 -0.43 -0.04 0.93 0.49 1k0sA17 LEU 4 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1k0sA17 ALA 5 H 0.01 -0.14 -0.65 -0.55 8.40 7.07 1k0sA17 ALA 5 HA 0.01 -0.14 0.27 -0.75 4.34 3.73 1k0sA17 ALA 5 HB3 0.01 0.07 -0.06 -0.04 1.41 1.38 1k0sA17 ASP 6 H 0.01 0.03 0.08 -0.55 8.40 7.98 1k0sA17 ASP 6 HA 0.02 0.03 0.38 -0.75 4.63 4.30 1k0sA17 ASP 6 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 1k0sA17 ASP 6 HB3 0.01 -0.01 0.10 -0.04 2.70 2.75 1k0sA17 ALA 7 H 0.02 0.16 0.15 -0.55 8.40 8.19 1k0sA17 ALA 7 HA 0.01 -0.00 0.40 -0.75 4.34 4.00 1k0sA17 ALA 7 HB3 0.02 0.06 -0.11 -0.04 1.41 1.33 1k0sA17 LEU 8 H 0.02 0.18 0.07 -0.55 8.37 8.08 1k0sA17 LEU 8 HA 0.03 0.13 0.64 -0.75 4.35 4.40 1k0sA17 LEU 8 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 1k0sA17 LEU 8 HB3 0.01 0.08 0.19 -0.04 1.64 1.87 1k0sA17 LEU 8 HG 0.01 -0.14 -0.55 -0.04 1.64 0.92 1k0sA17 LEU 8 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1k0sA17 LEU 8 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 1k0sA17 LYS 9 H 0.02 0.10 0.03 -0.55 8.42 8.03 1k0sA17 LYS 9 HA 0.01 0.19 0.74 -0.75 4.32 4.51 1k0sA17 LYS 9 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 1k0sA17 LYS 9 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 1k0sA17 LYS 9 HG2 0.01 -0.16 0.03 -0.04 1.46 1.30 1k0sA17 LYS 9 HG3 0.01 0.06 0.04 -0.04 1.46 1.52 1k0sA17 LYS 9 HD2 0.01 0.05 -0.03 -0.04 1.69 1.67 1k0sA17 LYS 9 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1k0sA17 LYS 9 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1k0sA17 LYS 9 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1k0sA17 GLU 10 H 0.03 0.17 0.15 -0.55 8.60 8.39 1k0sA17 GLU 10 HA 0.04 0.03 0.63 -0.75 4.29 4.24 1k0sA17 GLU 10 HB2 0.01 -0.05 -0.06 -0.04 2.09 1.94 1k0sA17 GLU 10 HB3 0.02 0.17 0.11 -0.04 1.99 2.24 1k0sA17 GLU 10 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 1k0sA17 GLU 10 HG3 0.01 -0.14 -0.68 -0.04 2.34 1.49 1k0sA17 PHE 11 H 0.12 1.00 0.14 -0.55 8.34 9.04 1k0sA17 PHE 11 HA -0.04 0.14 0.83 -0.75 4.62 4.79 1k0sA17 PHE 11 HB2 -0.10 -0.07 -0.51 -0.04 3.15 2.42 1k0sA17 PHE 11 HB3 -0.17 -0.17 -0.41 -0.04 3.06 2.27 1k0sA17 PHE 11 HD2 -0.16 -0.02 -0.24 -0.04 7.28 6.81 1k0sA17 PHE 11 HE2 0.07 -0.06 -0.06 -0.04 7.38 7.29 1k0sA17 PHE 11 HZ 0.18 -0.12 0.05 -0.04 7.32 7.39 1k0sA17 GLU 12 H -0.52 0.17 0.13 -0.55 8.60 7.83 1k0sA17 GLU 12 HA -0.14 0.26 0.82 -0.75 4.29 4.48 1k0sA17 GLU 12 HB2 -0.13 0.04 0.06 -0.04 2.09 2.02 1k0sA17 GLU 12 HB3 -0.25 -0.02 0.18 -0.04 1.99 1.87 1k0sA17 GLU 12 HG2 -0.15 -0.06 -0.21 -0.04 2.34 1.88 1k0sA17 GLU 12 HG3 -0.09 0.00 0.03 -0.04 2.34 2.25 1k0sA17 VAL 13 H -0.06 0.46 0.40 -0.55 8.24 8.50 1k0sA17 VAL 13 HA 0.01 -0.02 0.80 -0.75 4.13 4.16 1k0sA17 VAL 13 HB 0.31 0.01 -0.37 -0.04 2.12 2.03 1k0sA17 VAL 13 HG13 0.10 0.01 -0.17 -0.04 0.97 0.87 1k0sA17 VAL 13 HG23 0.44 0.07 -0.21 -0.04 0.95 1.21 1k0sA17 LEU 14 H 0.20 0.35 0.25 -0.55 8.37 8.62 1k0sA17 LEU 14 HA 0.08 0.27 0.62 -0.75 4.35 4.57 1k0sA17 LEU 14 HB2 0.10 0.04 0.01 -0.04 1.64 1.76 1k0sA17 LEU 14 HB3 0.20 0.05 0.13 -0.04 1.64 1.98 1k0sA17 LEU 14 HG 0.09 0.01 -0.10 -0.04 1.64 1.60 1k0sA17 LEU 14 HD13 0.27 -0.06 -0.29 -0.04 0.93 0.81 1k0sA17 LEU 14 HD23 0.09 0.02 0.05 -0.04 0.89 1.00 1k0sA17 SER 15 H 0.08 0.38 0.33 -0.55 8.46 8.71 1k0sA17 SER 15 HA -0.20 0.26 1.04 -0.75 4.49 4.84 1k0sA17 SER 15 HB2 -0.08 0.00 0.02 -0.04 3.95 3.85 1k0sA17 SER 15 HB3 0.01 -0.02 -0.38 -0.04 3.93 3.50 1k0sA17 PHE 16 H -0.57 0.80 0.46 -0.55 8.34 8.49 1k0sA17 PHE 16 HA 0.01 -0.09 0.99 -0.75 4.62 4.78 1k0sA17 PHE 16 HB2 -0.05 -0.01 -0.09 -0.04 3.15 2.96 1k0sA17 PHE 16 HB3 -0.06 -0.05 -0.07 -0.04 3.06 2.84 1k0sA17 PHE 16 HD2 0.00 0.04 -0.41 -0.04 7.28 6.87 1k0sA17 PHE 16 HE2 0.14 -0.00 -0.23 -0.04 7.38 7.24 1k0sA17 PHE 16 HZ 0.75 -0.02 -0.27 -0.04 7.32 7.74 1k0sA17 GLU 17 H 0.18 0.74 0.41 -0.55 8.60 9.38 1k0sA17 GLU 17 HA 0.10 0.16 0.74 -0.75 4.29 4.53 1k0sA17 GLU 17 HB2 0.07 0.07 0.08 -0.04 2.09 2.27 1k0sA17 GLU 17 HB3 0.08 -0.08 0.18 -0.04 1.99 2.13 1k0sA17 GLU 17 HG2 0.08 -0.17 -0.25 -0.04 2.34 1.96 1k0sA17 GLU 17 HG3 0.07 0.12 -0.14 -0.04 2.34 2.35 1k0sA17 ILE 18 H 0.13 0.72 0.14 -0.55 8.25 8.68 1k0sA17 ILE 18 HA 0.20 -0.00 0.88 -0.75 4.18 4.50 1k0sA17 ILE 18 HB 0.19 0.22 0.03 -0.04 1.89 2.28 1k0sA17 ILE 18 HG12 0.45 -0.03 -0.77 -0.04 1.49 1.10 1k0sA17 ILE 18 HG13 0.49 -0.02 -0.21 -0.04 1.21 1.43 1k0sA17 ILE 18 HG23 0.26 -0.03 -0.06 -0.04 0.93 1.06 1k0sA17 ILE 18 HD13 0.31 0.02 -0.05 -0.04 0.88 1.13 1k0sA17 ASP 19 H 0.14 0.10 0.00 -0.55 8.40 8.10 1k0sA17 ASP 19 HA 0.09 0.05 0.31 -0.75 4.63 4.32 1k0sA17 ASP 19 HB2 0.15 -0.02 -0.25 -0.04 2.71 2.55 1k0sA17 ASP 19 HB3 0.09 0.14 0.10 -0.04 2.70 2.98 1k0sA17 GLU 20 H 0.07 0.02 -0.18 -0.55 8.60 7.96 1k0sA17 GLU 20 HA 0.05 0.00 0.32 -0.75 4.29 3.91 1k0sA17 GLU 20 HB2 0.05 0.26 0.48 -0.04 2.09 2.85 1k0sA17 GLU 20 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 1k0sA17 GLU 20 HG2 0.04 -0.02 -0.07 -0.04 2.34 2.25 1k0sA17 GLU 20 HG3 0.05 -0.13 -0.62 -0.04 2.34 1.59 1k0sA17 GLN 21 H 0.08 0.48 -0.59 -0.55 8.47 7.89 1k0sA17 GLN 21 HA 0.05 0.16 0.76 -0.75 4.36 4.58 1k0sA17 GLN 21 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.14 1k0sA17 GLN 21 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 1k0sA17 GLN 21 HG2 0.10 0.24 0.20 -0.04 2.40 2.90 1k0sA17 GLN 21 HG3 0.11 -0.06 -0.05 -0.04 2.39 2.35 1k0sA17 GLN 21 HE21 0.06 0.03 0.00 -0.04 6.97 7.02 1k0sA17 GLN 21 HE22 0.07 -0.01 0.02 -0.04 7.69 7.74 1k0sA17 ALA 22 H 0.03 0.60 0.34 -0.55 8.40 8.83 1k0sA17 ALA 22 HA 0.04 0.04 0.85 -0.75 4.34 4.52 1k0sA17 ALA 22 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1k0sA17 LEU 23 H -0.18 0.59 0.40 -0.55 8.37 8.63 1k0sA17 LEU 23 HA -0.05 0.17 0.88 -0.75 4.35 4.59 1k0sA17 LEU 23 HB2 0.11 0.08 -0.21 -0.04 1.64 1.57 1k0sA17 LEU 23 HB3 -0.27 -0.04 -0.06 -0.04 1.64 1.23 1k0sA17 LEU 23 HG 0.44 -0.06 -0.26 -0.04 1.64 1.72 1k0sA17 LEU 23 HD13 -0.01 0.04 -0.10 -0.04 0.93 0.82 1k0sA17 LEU 23 HD23 0.43 -0.01 -0.14 -0.04 0.89 1.13 1k0sA17 ALA 24 H -0.00 0.76 0.34 -0.55 8.40 8.95 1k0sA17 ALA 24 HA 0.01 0.21 1.03 -0.75 4.34 4.83 1k0sA17 ALA 24 HB3 0.19 0.00 -0.09 -0.04 1.41 1.46 1k0sA17 PHE 25 H 0.44 0.54 0.25 -0.55 8.34 9.02 1k0sA17 PHE 25 HA -0.11 0.26 1.06 -0.75 4.62 5.06 1k0sA17 PHE 25 HB2 0.16 0.00 -0.02 -0.04 3.15 3.25 1k0sA17 PHE 25 HB3 0.06 0.02 -0.00 -0.04 3.06 3.10 1k0sA17 PHE 25 HD2 0.10 -0.07 -0.36 -0.04 7.28 6.91 1k0sA17 PHE 25 HE2 0.31 0.00 -0.23 -0.04 7.38 7.43 1k0sA17 PHE 25 HZ -0.04 -0.01 -0.21 -0.04 7.32 7.02 1k0sA17 ASP 26 H 0.05 0.36 0.29 -0.55 8.40 8.55 1k0sA17 ASP 26 HA 0.61 0.08 0.49 -0.75 4.63 5.05 1k0sA17 ASP 26 HB2 0.31 0.02 0.17 -0.04 2.71 3.17 1k0sA17 ASP 26 HB3 0.18 -0.03 0.23 -0.04 2.70 3.04 1k0sA17 VAL 27 H 0.16 0.22 0.35 -0.55 8.24 8.42 1k0sA17 VAL 27 HA 0.10 0.08 0.38 -0.75 4.13 3.94 1k0sA17 VAL 27 HB 0.02 0.13 0.05 -0.04 2.12 2.28 1k0sA17 VAL 27 HG13 0.03 -0.04 -0.07 -0.04 0.97 0.85 1k0sA17 VAL 27 HG23 -0.06 -0.02 -0.04 -0.04 0.95 0.79 1k0sA17 ASP 28 H 0.12 -0.13 -0.62 -0.55 8.40 7.22 1k0sA17 ASP 28 HA 0.05 0.13 0.39 -0.75 4.63 4.44 1k0sA17 ASP 28 HB2 0.08 -0.02 0.08 -0.04 2.71 2.81 1k0sA17 ASP 28 HB3 0.11 -0.10 0.05 -0.04 2.70 2.72 1k0sA17 ASN 29 H 0.11 0.12 -0.12 -0.55 8.53 8.09 1k0sA17 ASN 29 HA 0.06 0.18 0.65 -0.75 4.76 4.89 1k0sA17 ASN 29 HB2 0.08 -0.06 0.05 -0.04 2.88 2.91 1k0sA17 ASN 29 HB3 0.13 -0.07 0.04 -0.04 2.79 2.84 1k0sA17 ASN 29 HD21 0.11 -0.05 -0.28 -0.04 7.03 6.77 1k0sA17 ASN 29 HD22 0.07 -0.02 -0.22 -0.04 7.74 7.53 1k0sA17 ILE 30 H 0.12 0.25 -0.03 -0.55 8.25 8.03 1k0sA17 ILE 30 HA 0.04 -0.03 0.48 -0.75 4.18 3.92 1k0sA17 ILE 30 HB 0.09 -0.00 -0.02 -0.04 1.89 1.91 1k0sA17 ILE 30 HG12 0.20 0.15 -0.16 -0.04 1.49 1.63 1k0sA17 ILE 30 HG13 0.19 -0.05 -0.16 -0.04 1.21 1.15 1k0sA17 ILE 30 HG23 0.02 0.05 -0.13 -0.04 0.93 0.84 1k0sA17 ILE 30 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.69 1k0sA17 GLU 31 H 0.01 0.35 0.32 -0.55 8.60 8.74 1k0sA17 GLU 31 HA 0.02 0.22 0.74 -0.75 4.29 4.51 1k0sA17 GLU 31 HB2 -0.00 -0.08 -0.04 -0.04 2.09 1.92 1k0sA17 GLU 31 HB3 0.00 -0.00 -0.05 -0.04 1.99 1.90 1k0sA17 GLU 31 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 1k0sA17 GLU 31 HG3 0.01 -0.11 -0.07 -0.04 2.34 2.13 1k0sA17 MET 32 H -0.01 0.28 0.17 -0.55 8.47 8.36 1k0sA17 MET 32 HA -0.00 0.06 0.45 -0.75 4.52 4.27 1k0sA17 MET 32 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 1k0sA17 MET 32 HB3 -0.00 0.21 -0.09 -0.04 2.03 2.10 1k0sA17 MET 32 HG2 -0.02 -0.02 -0.29 -0.04 2.63 2.26 1k0sA17 MET 32 HG3 -0.01 0.04 -0.13 -0.04 2.56 2.42 1k0sA17 MET 32 HE3 -0.00 0.10 -0.26 -0.04 2.10 1.90 1k0sA17 VAL 33 H -0.02 0.16 0.18 -0.55 8.24 8.01 1k0sA17 VAL 33 HA -0.07 -0.03 0.94 -0.75 4.13 4.21 1k0sA17 VAL 33 HB -0.07 0.09 0.09 -0.04 2.12 2.19 1k0sA17 VAL 33 HG13 -0.03 -0.02 -0.01 -0.04 0.97 0.87 1k0sA17 VAL 33 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 1k0sA17 ILE 34 H -0.09 0.71 0.35 -0.55 8.25 8.68 1k0sA17 ILE 34 HA -0.04 0.13 0.84 -0.75 4.18 4.35 1k0sA17 ILE 34 HB -0.04 0.05 -0.10 -0.04 1.89 1.76 1k0sA17 ILE 34 HG12 -0.07 -0.06 -0.23 -0.04 1.49 1.09 1k0sA17 ILE 34 HG13 -0.07 -0.05 -0.23 -0.04 1.21 0.82 1k0sA17 ILE 34 HG23 -0.03 0.02 -0.39 -0.04 0.93 0.49 1k0sA17 ILE 34 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.59 1k0sA17 GLU 35 H -0.04 0.19 0.13 -0.55 8.60 8.33 1k0sA17 GLU 35 HA -0.07 -0.03 0.87 -0.75 4.29 4.30 1k0sA17 GLU 35 HB2 -0.04 0.08 0.04 -0.04 2.09 2.13 1k0sA17 GLU 35 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.98 1k0sA17 GLU 35 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1k0sA17 GLU 35 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1k0sA17 LYS 36 H -0.07 0.31 0.26 -0.55 8.42 8.37 1k0sA17 LYS 36 HA -0.03 0.09 0.48 -0.75 4.32 4.11 1k0sA17 LYS 36 HB2 -0.05 -0.01 -0.22 -0.04 1.87 1.55 1k0sA17 LYS 36 HB3 -0.03 -0.14 -0.03 -0.04 1.79 1.54 1k0sA17 LYS 36 HG2 -0.03 0.08 0.08 -0.04 1.46 1.55 1k0sA17 LYS 36 HG3 -0.04 -0.04 -0.77 -0.04 1.46 0.57 1k0sA17 LYS 36 HD2 -0.03 -0.03 -0.22 -0.04 1.69 1.37 1k0sA17 LYS 36 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.46 1k0sA17 LYS 36 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1k0sA17 LYS 36 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 1k0sA17 SER 37 H -0.03 0.08 0.06 -0.55 8.46 8.03 1k0sA17 SER 37 HA -0.03 0.08 0.40 -0.75 4.49 4.18 1k0sA17 SER 37 HB2 -0.02 -0.05 -0.02 -0.04 3.95 3.82 1k0sA17 SER 37 HB3 -0.02 0.00 0.21 -0.04 3.93 4.08 1k0sA17 ASP 38 H -0.02 0.00 0.05 -0.55 8.40 7.88 1k0sA17 ASP 38 HA -0.01 0.19 0.39 -0.75 4.63 4.45 1k0sA17 ASP 38 HB2 -0.01 0.21 -0.10 -0.04 2.71 2.76 1k0sA17 ASP 38 HB3 -0.01 -0.07 -0.00 -0.04 2.70 2.57 1k0sA17 ILE 39 H -0.02 0.10 0.02 -0.55 8.25 7.81 1k0sA17 ILE 39 HA -0.01 0.14 0.78 -0.75 4.18 4.33 1k0sA17 ILE 39 HB -0.02 -0.03 0.02 -0.04 1.89 1.83 1k0sA17 ILE 39 HG12 -0.02 0.08 -0.10 -0.04 1.49 1.40 1k0sA17 ILE 39 HG13 -0.02 -0.19 -0.09 -0.04 1.21 0.86 1k0sA17 ILE 39 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 1k0sA17 ILE 39 HD13 -0.03 0.02 -0.18 -0.04 0.88 0.65 1k0sA17 THR 40 H -0.01 0.14 0.24 -0.55 8.28 8.10 1k0sA17 THR 40 HA -0.01 -0.01 0.44 -0.75 4.39 4.07 1k0sA17 THR 40 HB -0.00 -0.34 -0.00 -0.04 4.32 3.93 1k0sA17 THR 40 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1k0sA17 PRO 41 HA -0.01 0.24 0.56 -0.51 4.44 4.72 1k0sA17 PRO 41 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 1k0sA17 PRO 41 HB3 -0.01 0.04 -0.05 -0.04 2.02 1.97 1k0sA17 PRO 41 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1k0sA17 PRO 41 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 1k0sA17 PRO 41 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 1k0sA17 PRO 41 HD3 -0.01 0.12 0.02 -0.04 3.65 3.73 1k0sA17 VAL 42 H -0.01 0.06 0.08 -0.55 8.24 7.83 1k0sA17 VAL 42 HA -0.01 0.16 0.58 -0.75 4.13 4.11 1k0sA17 VAL 42 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1k0sA17 VAL 42 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.91 1k0sA17 VAL 42 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.91 1k0sA17 PRO 43 HA -0.00 0.04 0.30 -0.51 4.44 4.26 1k0sA17 PRO 43 HB2 0.00 0.09 -0.02 -0.04 2.28 2.31 1k0sA17 PRO 43 HB3 0.00 0.02 -0.00 -0.04 2.02 1.99 1k0sA17 PRO 43 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.02 1k0sA17 PRO 43 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1k0sA17 PRO 43 HD2 -0.01 0.07 -0.49 -0.04 3.68 3.21 1k0sA17 PRO 43 HD3 -0.01 -0.02 0.13 -0.04 3.65 3.71 1k0sA17 LYS 44 H -0.01 0.16 -0.30 -0.55 8.42 7.72 1k0sA17 LYS 44 HA -0.02 0.14 0.23 -0.75 4.32 3.91 1k0sA17 LYS 44 HB2 -0.04 0.14 -0.32 -0.04 1.87 1.60 1k0sA17 LYS 44 HB3 -0.06 0.08 0.15 -0.04 1.79 1.92 1k0sA17 LYS 44 HG2 -0.19 -0.19 0.07 -0.04 1.46 1.11 1k0sA17 LYS 44 HG3 -0.09 0.12 0.03 -0.04 1.46 1.49 1k0sA17 LYS 44 HD2 -0.17 0.00 0.01 -0.04 1.69 1.50 1k0sA17 LYS 44 HD3 -0.08 0.07 -0.00 -0.04 1.68 1.63 1k0sA17 LYS 44 HE2 -0.23 -0.09 0.05 -0.04 2.99 2.68 1k0sA17 LYS 44 HE3 -0.12 -0.00 0.01 -0.04 2.99 2.84 1k0sA17 SER 45 H -0.08 0.17 0.13 -0.55 8.46 8.13 1k0sA17 SER 45 HA 0.10 0.02 0.38 -0.75 4.49 4.24 1k0sA17 SER 45 HB2 0.04 0.08 -0.20 -0.04 3.95 3.82 1k0sA17 SER 45 HB3 0.05 0.19 0.24 -0.04 3.93 4.37 1k0sA17 ARG 46 H 0.07 0.52 -0.70 -0.55 8.46 7.80 1k0sA17 ARG 46 HA 0.13 0.10 0.38 -0.75 4.34 4.20 1k0sA17 ARG 46 HB2 0.07 0.16 -0.08 -0.04 1.90 2.00 1k0sA17 ARG 46 HB3 0.11 -0.24 -0.05 -0.04 1.80 1.58 1k0sA17 ARG 46 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.57 1k0sA17 ARG 46 HG3 0.07 0.02 -0.01 -0.04 1.67 1.70 1k0sA17 ARG 46 HD2 0.05 0.27 -0.00 -0.04 3.22 3.49 1k0sA17 ARG 46 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.09 1k0sA17 HIS 47 H 0.06 0.06 -0.44 -0.55 8.41 7.54 1k0sA17 HIS 47 HA 0.05 0.02 0.24 -0.75 4.63 4.19 1k0sA17 HIS 47 HB2 0.07 0.23 0.07 -0.04 3.26 3.60 1k0sA17 HIS 47 HB3 0.08 -0.01 -0.02 -0.04 3.20 3.20 1k0sA17 HIS 47 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.92 1k0sA17 HIS 47 HE1 0.02 -0.01 0.02 -0.04 7.75 7.72 1k0sA17 PHE 48 H 0.31 0.75 0.09 -0.55 8.34 8.93 1k0sA17 PHE 48 HA 0.05 0.07 0.41 -0.75 4.62 4.40 1k0sA17 PHE 48 HB2 0.04 0.09 0.08 -0.04 3.15 3.31 1k0sA17 PHE 48 HB3 0.03 -0.02 -0.03 -0.04 3.06 3.00 1k0sA17 PHE 48 HD2 0.02 0.02 -0.06 -0.04 7.28 7.21 1k0sA17 PHE 48 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1k0sA17 PHE 48 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1k0sA17 VAL 49 H 0.16 0.08 -0.35 -0.55 8.24 7.58 1k0sA17 VAL 49 HA -0.03 -0.03 0.50 -0.75 4.13 3.82 1k0sA17 VAL 49 HB 0.06 -0.05 -0.10 -0.04 2.12 1.98 1k0sA17 VAL 49 HG13 0.02 -0.07 -0.12 -0.04 0.97 0.76 1k0sA17 VAL 49 HG23 0.10 -0.01 -0.12 -0.04 0.95 0.88 1k0sA17 GLU 50 H -0.03 0.13 0.32 -0.55 8.60 8.48 1k0sA17 GLU 50 HA -0.02 0.17 0.64 -0.75 4.29 4.33 1k0sA17 GLU 50 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.01 1k0sA17 GLU 50 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1k0sA17 GLU 50 HG2 -0.05 -0.13 0.17 -0.04 2.34 2.28 1k0sA17 GLU 50 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.26 1k0sA17 GLY 51 H -0.01 0.30 0.22 -0.55 8.43 8.39 1k0sA17 GLY 51 HA2 -0.01 0.46 0.77 -0.51 4.01 4.73 1k0sA17 GLY 51 HA3 -0.01 -0.14 0.20 -0.51 4.01 3.55 1k0sA17 VAL 52 H -0.00 0.23 0.02 -0.55 8.24 7.93 1k0sA17 VAL 52 HA -0.00 0.27 0.70 -0.75 4.13 4.35 1k0sA17 VAL 52 HB 0.01 0.09 -0.05 -0.04 2.12 2.13 1k0sA17 VAL 52 HG13 0.02 -0.00 -0.36 -0.04 0.97 0.58 1k0sA17 VAL 52 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 1k0sA17 ILE 53 H 0.00 0.47 0.26 -0.55 8.25 8.43 1k0sA17 ILE 53 HA -0.00 0.05 0.65 -0.75 4.18 4.13 1k0sA17 ILE 53 HB -0.01 0.07 0.06 -0.04 1.89 1.97 1k0sA17 ILE 53 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.35 1k0sA17 ILE 53 HG13 -0.00 0.01 -0.11 -0.04 1.21 1.06 1k0sA17 ILE 53 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1k0sA17 ILE 53 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.71 1k0sA17 ASN 54 H -0.00 0.14 0.16 -0.55 8.53 8.28 1k0sA17 ASN 54 HA 0.00 0.15 0.60 -0.75 4.76 4.76 1k0sA17 ASN 54 HB2 0.00 0.03 0.01 -0.04 2.88 2.87 1k0sA17 ASN 54 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 1k0sA17 ASN 54 HD21 0.00 0.03 -0.11 -0.04 7.03 6.91 1k0sA17 ASN 54 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 1k0sA17 LEU 55 H 0.00 0.35 0.09 -0.55 8.37 8.26 1k0sA17 LEU 55 HA -0.00 -0.00 0.51 -0.75 4.35 4.10 1k0sA17 LEU 55 HB2 -0.00 0.08 -0.42 -0.04 1.64 1.26 1k0sA17 LEU 55 HB3 -0.00 0.06 -0.02 -0.04 1.64 1.64 1k0sA17 LEU 55 HG -0.00 0.00 -0.03 -0.04 1.64 1.57 1k0sA17 LEU 55 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 1k0sA17 LEU 55 HD23 -0.00 0.03 0.12 -0.04 0.89 1.00 1k0sA17 ARG 56 H -0.00 0.16 0.13 -0.55 8.46 8.19 1k0sA17 ARG 56 HA 0.00 0.03 0.34 -0.75 4.34 3.95 1k0sA17 ARG 56 HB2 0.00 0.15 -0.21 -0.04 1.90 1.80 1k0sA17 ARG 56 HB3 0.00 0.04 0.20 -0.04 1.80 2.00 1k0sA17 ARG 56 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.54 1k0sA17 ARG 56 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1k0sA17 ARG 56 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 1k0sA17 ARG 56 HD3 0.00 -0.03 0.07 -0.04 3.22 3.22 1k0sA17 GLY 57 H 0.00 -0.01 -0.21 -0.55 8.43 7.66 1k0sA17 GLY 57 HA2 0.00 -0.03 0.23 -0.51 4.01 3.70 1k0sA17 GLY 57 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 1k0sA17 ARG 58 H 0.00 0.01 -0.39 -0.55 8.46 7.54 1k0sA17 ARG 58 HA 0.01 0.05 0.60 -0.75 4.34 4.24 1k0sA17 ARG 58 HB2 0.00 0.09 -0.01 -0.04 1.90 1.94 1k0sA17 ARG 58 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 1k0sA17 ARG 58 HG2 0.00 0.16 -0.53 -0.04 1.67 1.26 1k0sA17 ARG 58 HG3 0.00 -0.09 -0.03 -0.04 1.67 1.52 1k0sA17 ARG 58 HD2 0.01 0.06 0.38 -0.04 3.22 3.63 1k0sA17 ARG 58 HD3 0.00 -0.07 0.11 -0.04 3.22 3.23 1k0sA17 ILE 59 H 0.01 0.18 0.11 -0.55 8.25 7.99 1k0sA17 ILE 59 HA 0.00 0.29 0.85 -0.75 4.18 4.57 1k0sA17 ILE 59 HB 0.01 0.03 0.07 -0.04 1.89 1.96 1k0sA17 ILE 59 HG12 0.01 0.05 -0.11 -0.04 1.49 1.39 1k0sA17 ILE 59 HG13 0.00 -0.08 -0.24 -0.04 1.21 0.85 1k0sA17 ILE 59 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.57 1k0sA17 ILE 59 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1k0sA17 ILE 60 H 0.00 0.61 0.38 -0.55 8.25 8.70 1k0sA17 ILE 60 HA 0.01 0.23 0.85 -0.75 4.18 4.51 1k0sA17 ILE 60 HB 0.00 0.29 0.05 -0.04 1.89 2.19 1k0sA17 ILE 60 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 1k0sA17 ILE 60 HG13 -0.00 0.02 0.22 -0.04 1.21 1.41 1k0sA17 ILE 60 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1k0sA17 ILE 60 HD13 -0.01 -0.03 -0.33 -0.04 0.88 0.47 1k0sA17 PRO 61 HA 0.01 0.17 0.81 -0.51 4.44 4.92 1k0sA17 PRO 61 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 1k0sA17 PRO 61 HB3 0.03 0.05 -0.00 -0.04 2.02 2.06 1k0sA17 PRO 61 HG2 0.03 -0.08 0.10 -0.04 2.03 2.05 1k0sA17 PRO 61 HG3 0.03 0.09 0.05 -0.04 2.03 2.15 1k0sA17 PRO 61 HD2 0.01 0.20 0.33 -0.04 3.68 4.17 1k0sA17 PRO 61 HD3 0.01 0.18 0.31 -0.04 3.65 4.11 1k0sA17 VAL 62 H 0.00 0.86 0.31 -0.55 8.24 8.86 1k0sA17 VAL 62 HA -0.00 0.10 0.85 -0.75 4.13 4.33 1k0sA17 VAL 62 HB -0.03 -0.06 -0.18 -0.04 2.12 1.82 1k0sA17 VAL 62 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.61 1k0sA17 VAL 62 HG23 -0.02 -0.04 -0.15 -0.04 0.95 0.71 1k0sA17 VAL 63 H 0.02 0.68 0.18 -0.55 8.24 8.57 1k0sA17 VAL 63 HA -0.05 0.09 0.93 -0.75 4.13 4.36 1k0sA17 VAL 63 HB -0.04 0.01 -0.06 -0.04 2.12 1.99 1k0sA17 VAL 63 HG13 -0.33 0.03 -0.14 -0.04 0.97 0.49 1k0sA17 VAL 63 HG23 0.01 0.09 -0.40 -0.04 0.95 0.61 1k0sA17 ASN 64 H -0.10 0.35 0.13 -0.55 8.53 8.37 1k0sA17 ASN 64 HA 0.12 0.05 0.67 -0.75 4.76 4.84 1k0sA17 ASN 64 HB2 0.02 0.11 0.25 -0.04 2.88 3.21 1k0sA17 ASN 64 HB3 0.35 -0.03 0.15 -0.04 2.79 3.22 1k0sA17 ASN 64 HD21 0.41 -0.07 0.03 -0.04 7.03 7.36 1k0sA17 ASN 64 HD22 0.11 0.10 -0.00 -0.04 7.74 7.91 1k0sA17 LEU 65 H -0.15 0.54 0.26 -0.55 8.37 8.48 1k0sA17 LEU 65 HA -0.26 0.12 0.31 -0.75 4.35 3.77 1k0sA17 LEU 65 HB2 -0.41 0.15 0.06 -0.04 1.64 1.39 1k0sA17 LEU 65 HB3 -2.34 -0.05 0.04 -0.04 1.64 -0.75 1k0sA17 LEU 65 HG -0.18 0.03 -0.06 -0.04 1.64 1.38 1k0sA17 LEU 65 HD13 0.15 -0.00 -0.16 -0.04 0.93 0.88 1k0sA17 LEU 65 HD23 -0.36 -0.02 -0.39 -0.04 0.89 0.07 1k0sA17 ALA 66 H -0.93 0.13 -0.26 -0.55 8.40 6.79 1k0sA17 ALA 66 HA -0.17 0.03 0.25 -0.75 4.34 3.69 1k0sA17 ALA 66 HB3 -0.62 0.03 -0.01 -0.04 1.41 0.77 1k0sA17 LYS 67 H 0.04 0.35 -0.72 -0.55 8.42 7.54 1k0sA17 LYS 67 HA 0.29 0.22 0.58 -0.75 4.32 4.66 1k0sA17 LYS 67 HB2 0.43 -0.14 0.05 -0.04 1.87 2.17 1k0sA17 LYS 67 HB3 0.03 0.15 0.17 -0.04 1.79 2.09 1k0sA17 LYS 67 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1k0sA17 LYS 67 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.40 1k0sA17 LYS 67 HD2 0.11 0.03 -0.47 -0.04 1.69 1.31 1k0sA17 LYS 67 HD3 0.07 0.01 -0.12 -0.04 1.68 1.60 1k0sA17 LYS 67 HE2 -0.15 -0.01 -0.22 -0.04 2.99 2.56 1k0sA17 LYS 67 HE3 0.15 0.01 -0.19 -0.04 2.99 2.92 1k0sA17 ILE 68 H -0.03 0.23 0.04 -0.55 8.25 7.94 1k0sA17 ILE 68 HA 0.34 0.10 0.30 -0.75 4.18 4.15 1k0sA17 ILE 68 HB 0.22 -0.02 0.03 -0.04 1.89 2.08 1k0sA17 ILE 68 HG12 0.07 -0.01 -0.14 -0.04 1.49 1.38 1k0sA17 ILE 68 HG13 0.32 0.07 -0.02 -0.04 1.21 1.54 1k0sA17 ILE 68 HG23 -0.06 -0.03 0.07 -0.04 0.93 0.87 1k0sA17 ILE 68 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.84 1k0sA17 LEU 69 H -0.02 0.29 -0.54 -0.55 8.37 7.56 1k0sA17 LEU 69 HA -0.15 0.06 0.55 -0.75 4.35 4.05 1k0sA17 LEU 69 HB2 -0.18 -0.12 -0.04 -0.04 1.64 1.25 1k0sA17 LEU 69 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 1k0sA17 LEU 69 HG -0.09 -0.11 -0.09 -0.04 1.64 1.31 1k0sA17 LEU 69 HD13 0.14 0.06 -0.40 -0.04 0.93 0.69 1k0sA17 LEU 69 HD23 -0.78 -0.01 0.01 -0.04 0.89 0.07 1k0sA17 GLY 70 H 0.11 0.36 -0.31 -0.55 8.43 8.05 1k0sA17 GLY 70 HA2 0.14 0.04 0.42 -0.51 4.01 4.10 1k0sA17 GLY 70 HA3 0.13 0.09 0.91 -0.51 4.01 4.63 1k0sA17 ILE 71 H 0.19 0.10 -0.07 -0.55 8.25 7.92 1k0sA17 ILE 71 HA 0.16 0.00 0.32 -0.75 4.18 3.90 1k0sA17 ILE 71 HB 0.20 -0.18 0.16 -0.04 1.89 2.03 1k0sA17 ILE 71 HG12 0.20 -0.02 -0.71 -0.04 1.49 0.92 1k0sA17 ILE 71 HG13 0.39 0.24 -0.17 -0.04 1.21 1.62 1k0sA17 ILE 71 HG23 0.17 0.00 -0.00 -0.04 0.93 1.06 1k0sA17 ILE 71 HD13 0.18 -0.07 -0.07 -0.04 0.88 0.88 1k0sA17 SER 72 H 0.14 0.06 0.16 -0.55 8.46 8.27 1k0sA17 SER 72 HA 0.08 0.09 0.39 -0.75 4.49 4.30 1k0sA17 SER 72 HB2 0.08 -0.03 0.20 -0.04 3.95 4.17 1k0sA17 SER 72 HB3 0.13 -0.01 0.17 -0.04 3.93 4.18 1k0sA17 PHE 73 H 0.29 -0.09 -0.26 -0.55 8.34 7.73 1k0sA17 PHE 73 HA 0.08 -0.24 0.29 -0.75 4.62 4.00 1k0sA17 PHE 73 HB2 0.15 -0.15 0.05 -0.04 3.15 3.16 1k0sA17 PHE 73 HB3 0.11 0.29 -0.04 -0.04 3.06 3.38 1k0sA17 PHE 73 HD2 0.07 0.21 -0.22 -0.04 7.28 7.31 1k0sA17 PHE 73 HE2 0.03 0.05 -0.13 -0.04 7.38 7.30 1k0sA17 PHE 73 HZ 0.04 0.07 -0.01 -0.04 7.32 7.37 1k0sA17 ASP 74 H -0.24 -0.25 0.18 -0.55 8.40 7.54 1k0sA17 ASP 74 HA -0.66 0.18 0.44 -0.75 4.63 3.84 1k0sA17 ASP 74 HB2 -0.14 0.38 -0.05 -0.04 2.71 2.85 1k0sA17 ASP 74 HB3 -0.11 -0.12 0.03 -0.04 2.70 2.45 1k0sA17 GLU 75 H -0.86 0.02 0.13 -0.55 8.60 7.35 1k0sA17 GLU 75 HA 0.15 -0.05 0.31 -0.75 4.29 3.95 1k0sA17 GLU 75 HB2 -0.10 0.25 -0.03 -0.04 2.09 2.17 1k0sA17 GLU 75 HB3 0.00 0.06 0.18 -0.04 1.99 2.19 1k0sA17 GLU 75 HG2 0.14 -0.05 0.01 -0.04 2.34 2.40 1k0sA17 GLU 75 HG3 -0.26 -0.06 -0.19 -0.04 2.34 1.79 1k0sA17 GLN 76 H 0.03 -0.24 -0.16 -0.55 8.47 7.56 1k0sA17 GLN 76 HA 0.00 0.32 0.76 -0.75 4.36 4.69 1k0sA17 GLN 76 HB2 0.02 0.07 -0.02 -0.04 2.15 2.17 1k0sA17 GLN 76 HB3 -0.01 0.14 -0.05 -0.04 2.02 2.06 1k0sA17 GLN 76 HG2 0.06 -0.24 0.08 -0.04 2.40 2.26 1k0sA17 GLN 76 HG3 0.06 -0.04 0.02 -0.04 2.39 2.40 1k0sA17 GLN 76 HE21 0.02 0.07 -0.05 -0.04 6.97 6.97 1k0sA17 GLN 76 HE22 -0.00 0.07 -0.06 -0.04 7.69 7.66 1k0sA17 LYS 77 H 0.09 -0.19 0.12 -0.55 8.42 7.88 1k0sA17 LYS 77 HA 0.03 0.35 0.89 -0.75 4.32 4.83 1k0sA17 LYS 77 HB2 0.07 -0.17 0.07 -0.04 1.87 1.80 1k0sA17 LYS 77 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.75 1k0sA17 LYS 77 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 1k0sA17 LYS 77 HG3 0.03 0.11 0.01 -0.04 1.46 1.57 1k0sA17 LYS 77 HD2 0.03 0.07 -0.85 -0.04 1.69 0.90 1k0sA17 LYS 77 HD3 0.04 -0.09 -0.13 -0.04 1.68 1.47 1k0sA17 LYS 77 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 1k0sA17 LYS 77 HE3 0.02 0.08 -0.06 -0.04 2.99 2.98 1k0sA17 MET 78 H 0.12 -0.24 0.01 -0.55 8.47 7.81 1k0sA17 MET 78 HA -0.01 -0.16 -0.04 -0.75 4.52 3.55 1k0sA17 MET 78 HB2 0.14 0.04 -0.08 -0.04 2.15 2.21 1k0sA17 MET 78 HB3 -0.00 0.17 -0.25 -0.04 2.03 1.91 1k0sA17 MET 78 HG2 0.41 -0.24 0.10 -0.04 2.63 2.85 1k0sA17 MET 78 HG3 0.25 0.12 0.01 -0.04 2.56 2.90 1k0sA17 MET 78 HE3 0.11 -0.00 0.10 -0.04 2.10 2.28 1k0sA17 LYS 79 H -0.08 0.58 0.49 -0.55 8.42 8.85 1k0sA17 LYS 79 HA -0.03 0.09 0.62 -0.75 4.32 4.25 1k0sA17 LYS 79 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.89 1k0sA17 LYS 79 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 1k0sA17 LYS 79 HG2 -0.01 -0.01 0.13 -0.04 1.46 1.53 1k0sA17 LYS 79 HG3 -0.00 0.41 -0.43 -0.04 1.46 1.40 1k0sA17 LYS 79 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.57 1k0sA17 LYS 79 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1k0sA17 LYS 79 HE2 -0.00 0.05 0.00 -0.04 2.99 3.00 1k0sA17 LYS 79 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1k0sA17 SER 80 H -0.11 0.09 0.37 -0.55 8.46 8.26 1k0sA17 SER 80 HA -0.09 0.06 0.81 -0.75 4.49 4.51 1k0sA17 SER 80 HB2 -0.08 0.08 0.08 -0.04 3.95 3.98 1k0sA17 SER 80 HB3 -0.15 -0.14 -0.17 -0.04 3.93 3.43 1k0sA17 ILE 81 H -0.15 0.34 0.32 -0.55 8.25 8.21 1k0sA17 ILE 81 HA -0.32 0.08 1.02 -0.75 4.18 4.21 1k0sA17 ILE 81 HB -0.11 0.17 0.03 -0.04 1.89 1.95 1k0sA17 ILE 81 HG12 -0.14 -0.08 -0.08 -0.04 1.49 1.15 1k0sA17 ILE 81 HG13 -0.11 0.10 -0.55 -0.04 1.21 0.61 1k0sA17 ILE 81 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.58 1k0sA17 ILE 81 HD13 -0.06 -0.05 -0.28 -0.04 0.88 0.45 1k0sA17 ILE 82 H -0.28 0.69 0.42 -0.55 8.25 8.53 1k0sA17 ILE 82 HA -0.14 0.06 1.10 -0.75 4.18 4.44 1k0sA17 ILE 82 HB -0.27 -0.06 0.01 -0.04 1.89 1.53 1k0sA17 ILE 82 HG12 -0.29 0.04 -0.24 -0.04 1.49 0.96 1k0sA17 ILE 82 HG13 -0.67 0.03 -0.18 -0.04 1.21 0.35 1k0sA17 ILE 82 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.68 1k0sA17 ILE 82 HD13 -0.59 -0.01 -0.20 -0.04 0.88 0.04 1k0sA17 VAL 83 H -0.07 0.50 0.33 -0.55 8.24 8.46 1k0sA17 VAL 83 HA -0.04 0.33 1.12 -0.75 4.13 4.78 1k0sA17 VAL 83 HB -0.03 0.08 0.18 -0.04 2.12 2.31 1k0sA17 VAL 83 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 1k0sA17 VAL 83 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.68 1k0sA17 ALA 84 H -0.01 0.74 0.36 -0.55 8.40 8.94 1k0sA17 ALA 84 HA 0.01 -0.05 0.77 -0.75 4.34 4.32 1k0sA17 ALA 84 HB3 0.02 -0.01 -0.22 -0.04 1.41 1.17 1k0sA17 ARG 85 H 0.03 0.55 0.21 -0.55 8.46 8.70 1k0sA17 ARG 85 HA 0.02 0.25 0.91 -0.75 4.34 4.76 1k0sA17 ARG 85 HB2 0.02 -0.11 -0.07 -0.04 1.90 1.70 1k0sA17 ARG 85 HB3 0.01 0.03 -0.10 -0.04 1.80 1.70 1k0sA17 ARG 85 HG2 0.02 0.12 0.08 -0.04 1.67 1.85 1k0sA17 ARG 85 HG3 0.03 -0.03 0.13 -0.04 1.67 1.76 1k0sA17 ARG 85 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1k0sA17 ARG 85 HD3 0.02 0.10 -0.01 -0.04 3.22 3.29 1k0sA17 THR 86 H 0.02 0.59 0.19 -0.55 8.28 8.53 1k0sA17 THR 86 HA 0.03 0.11 0.83 -0.75 4.39 4.61 1k0sA17 THR 86 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1k0sA17 THR 86 HG23 0.04 0.04 -0.33 -0.04 1.22 0.93 1k0sA17 LYS 87 H 0.02 0.19 0.09 -0.55 8.42 8.16 1k0sA17 LYS 87 HA 0.01 0.04 0.33 -0.75 4.32 3.95 1k0sA17 LYS 87 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 1k0sA17 LYS 87 HB3 0.01 0.16 -0.02 -0.04 1.79 1.91 1k0sA17 LYS 87 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1k0sA17 LYS 87 HG3 0.01 0.05 0.14 -0.04 1.46 1.62 1k0sA17 LYS 87 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1k0sA17 LYS 87 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1k0sA17 LYS 87 HE2 0.01 -0.06 0.06 -0.04 2.99 2.96 1k0sA17 LYS 87 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1k0sA17 ASP 88 H 0.01 0.00 -0.22 -0.55 8.40 7.64 1k0sA17 ASP 88 HA 0.01 -0.02 0.20 -0.75 4.63 4.07 1k0sA17 ASP 88 HB2 0.01 0.32 0.24 -0.04 2.71 3.24 1k0sA17 ASP 88 HB3 0.01 0.00 0.21 -0.04 2.70 2.87 1k0sA17 VAL 89 H 0.01 -0.15 -0.45 -0.55 8.24 7.10 1k0sA17 VAL 89 HA 0.01 0.22 0.85 -0.75 4.13 4.46 1k0sA17 VAL 89 HB 0.02 0.07 0.18 -0.04 2.12 2.35 1k0sA17 VAL 89 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1k0sA17 VAL 89 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1k0sA17 GLU 90 H 0.01 0.27 0.00 -0.55 8.60 8.34 1k0sA17 GLU 90 HA 0.01 0.26 1.17 -0.75 4.29 4.98 1k0sA17 GLU 90 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 1k0sA17 GLU 90 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 1k0sA17 GLU 90 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1k0sA17 GLU 90 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 1k0sA17 VAL 91 H 0.02 0.21 0.03 -0.55 8.24 7.94 1k0sA17 VAL 91 HA 0.02 0.24 0.64 -0.75 4.13 4.27 1k0sA17 VAL 91 HB 0.03 -0.13 -0.12 -0.04 2.12 1.86 1k0sA17 VAL 91 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1k0sA17 VAL 91 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1k0sA17 GLY 92 H 0.01 0.44 0.34 -0.55 8.43 8.68 1k0sA17 GLY 92 HA2 -0.03 0.39 1.04 -0.51 4.01 4.89 1k0sA17 GLY 92 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.77 1k0sA17 PHE 93 H -0.06 0.58 0.36 -0.55 8.34 8.67 1k0sA17 PHE 93 HA -0.16 0.48 1.07 -0.75 4.62 5.27 1k0sA17 PHE 93 HB2 -0.18 0.06 -0.06 -0.04 3.15 2.93 1k0sA17 PHE 93 HB3 -0.35 -0.02 -0.01 -0.04 3.06 2.64 1k0sA17 PHE 93 HD2 -0.40 -0.00 0.09 -0.04 7.28 6.93 1k0sA17 PHE 93 HE2 -0.23 0.07 -0.07 -0.04 7.38 7.11 1k0sA17 PHE 93 HZ -0.31 0.02 -0.08 -0.04 7.32 6.91 1k0sA17 LEU 94 H 0.23 0.31 0.16 -0.55 8.37 8.53 1k0sA17 LEU 94 HA -0.31 0.25 0.90 -0.75 4.35 4.43 1k0sA17 LEU 94 HB2 -0.07 0.01 -0.04 -0.04 1.64 1.51 1k0sA17 LEU 94 HB3 -0.01 -0.14 0.09 -0.04 1.64 1.53 1k0sA17 LEU 94 HG -0.10 -0.13 -0.32 -0.04 1.64 1.05 1k0sA17 LEU 94 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.69 1k0sA17 LEU 94 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.79 1k0sA17 VAL 95 H -0.55 0.45 0.07 -0.55 8.24 7.66 1k0sA17 VAL 95 HA -0.58 0.17 0.87 -0.75 4.13 3.83 1k0sA17 VAL 95 HB -0.57 -0.16 0.04 -0.04 2.12 1.39 1k0sA17 VAL 95 HG13 -2.45 0.00 -0.30 -0.04 0.97 -1.82 1k0sA17 VAL 95 HG23 -0.74 0.01 -0.30 -0.04 0.95 -0.13 1k0sA17 ASP 96 H -0.16 0.22 0.12 -0.55 8.40 8.03 1k0sA17 ASP 96 HA -0.06 0.05 0.95 -0.75 4.63 4.81 1k0sA17 ASP 96 HB2 0.02 -0.12 -0.26 -0.04 2.71 2.30 1k0sA17 ASP 96 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 1k0sA17 ARG 97 H 0.01 0.15 0.15 -0.55 8.46 8.22 1k0sA17 ARG 97 HA -0.02 0.21 0.81 -0.75 4.34 4.59 1k0sA17 ARG 97 HB2 0.01 0.14 -0.10 -0.04 1.90 1.91 1k0sA17 ARG 97 HB3 0.04 -0.09 0.13 -0.04 1.80 1.83 1k0sA17 ARG 97 HG2 0.03 -0.07 -0.37 -0.04 1.67 1.22 1k0sA17 ARG 97 HG3 0.01 0.09 -0.06 -0.04 1.67 1.67 1k0sA17 ARG 97 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 1k0sA17 ARG 97 HD3 0.02 0.06 -0.07 -0.04 3.22 3.18 1k0sA17 VAL 98 H -0.01 0.26 0.05 -0.55 8.24 7.99 1k0sA17 VAL 98 HA 0.20 0.01 1.21 -0.75 4.13 4.81 1k0sA17 VAL 98 HB -0.04 -0.09 -0.08 -0.04 2.12 1.87 1k0sA17 VAL 98 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 1k0sA17 VAL 98 HG23 0.23 -0.03 -0.16 -0.04 0.95 0.96 1k0sA17 LEU 99 H 0.10 0.15 0.30 -0.55 8.37 8.37 1k0sA17 LEU 99 HA 0.03 0.05 0.36 -0.75 4.35 4.04 1k0sA17 LEU 99 HB2 0.04 0.01 -0.13 -0.04 1.64 1.52 1k0sA17 LEU 99 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 1k0sA17 LEU 99 HG 0.03 -0.01 -0.11 -0.04 1.64 1.51 1k0sA17 LEU 99 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 1k0sA17 LEU 99 HD23 0.06 -0.06 -0.08 -0.04 0.89 0.77 1k0sA17 GLY 100 H 0.08 0.41 -0.07 -0.55 8.43 8.30 1k0sA17 GLY 100 HA2 0.05 -0.07 0.32 -0.51 4.01 3.80 1k0sA17 GLY 100 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 1k0sA17 VAL 101 H 0.01 0.15 0.20 -0.55 8.24 8.05 1k0sA17 VAL 101 HA 0.01 0.08 0.45 -0.75 4.13 3.91 1k0sA17 VAL 101 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 1k0sA17 VAL 101 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1k0sA17 VAL 101 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 1k0sA17 LEU 102 H 0.00 0.31 0.44 -0.55 8.37 8.58 1k0sA17 LEU 102 HA 0.01 0.15 0.80 -0.75 4.35 4.55 1k0sA17 LEU 102 HB2 0.02 0.05 -0.26 -0.04 1.64 1.40 1k0sA17 LEU 102 HB3 0.04 0.01 -0.25 -0.04 1.64 1.40 1k0sA17 LEU 102 HG 0.01 -0.02 -0.57 -0.04 1.64 1.01 1k0sA17 LEU 102 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1k0sA17 LEU 102 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 1k0sA17 ARG 103 H 0.00 0.18 0.03 -0.55 8.46 8.11 1k0sA17 ARG 103 HA -0.00 0.20 0.73 -0.75 4.34 4.50 1k0sA17 ARG 103 HB2 -0.00 0.03 0.08 -0.04 1.90 1.97 1k0sA17 ARG 103 HB3 -0.00 0.00 0.04 -0.04 1.80 1.79 1k0sA17 ARG 103 HG2 0.00 -0.03 0.09 -0.04 1.67 1.69 1k0sA17 ARG 103 HG3 -0.00 -0.01 0.14 -0.04 1.67 1.75 1k0sA17 ARG 103 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1k0sA17 ARG 103 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1k0sA17 ILE 104 H 0.04 0.66 0.17 -0.55 8.25 8.57 1k0sA17 ILE 104 HA -0.03 0.12 0.55 -0.75 4.18 4.07 1k0sA17 ILE 104 HB 0.21 0.07 -0.11 -0.04 1.89 2.02 1k0sA17 ILE 104 HG12 -0.00 -0.03 -0.34 -0.04 1.49 1.08 1k0sA17 ILE 104 HG13 -0.16 -0.04 -0.20 -0.04 1.21 0.77 1k0sA17 ILE 104 HG23 -0.54 0.02 -0.01 -0.04 0.93 0.36 1k0sA17 ILE 104 HD13 -0.08 0.00 -0.20 -0.04 0.88 0.56 1k0sA17 THR 105 H -0.12 0.15 0.12 -0.55 8.28 7.89 1k0sA17 THR 105 HA 0.04 0.05 0.77 -0.75 4.39 4.49 1k0sA17 THR 105 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 1k0sA17 THR 105 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.18 1k0sA17 GLU 106 H -0.02 0.35 -0.11 -0.55 8.60 8.27 1k0sA17 GLU 106 HA -0.14 0.07 0.90 -0.75 4.29 4.36 1k0sA17 GLU 106 HB2 -0.05 0.07 -0.21 -0.04 2.09 1.86 1k0sA17 GLU 106 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 1k0sA17 GLU 106 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1k0sA17 GLU 106 HG3 -0.07 -0.24 0.02 -0.04 2.34 2.01 1k0sA17 ASN 107 H -0.07 0.20 -0.07 -0.55 8.53 8.04 1k0sA17 ASN 107 HA -0.02 0.28 0.88 -0.75 4.76 5.14 1k0sA17 ASN 107 HB2 -0.03 -0.01 0.04 -0.04 2.88 2.84 1k0sA17 ASN 107 HB3 -0.02 0.09 0.19 -0.04 2.79 3.00 1k0sA17 ASN 107 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 1k0sA17 ASN 107 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 1k0sA17 GLN 108 H -0.05 -0.24 -0.13 -0.55 8.47 7.50 1k0sA17 GLN 108 HA -0.02 0.28 0.62 -0.75 4.36 4.49 1k0sA17 GLN 108 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1k0sA17 GLN 108 HB3 -0.02 0.14 -0.13 -0.04 2.02 1.98 1k0sA17 GLN 108 HG2 -0.06 -0.19 -0.09 -0.04 2.40 2.02 1k0sA17 GLN 108 HG3 -0.03 -0.03 -0.17 -0.04 2.39 2.12 1k0sA17 GLN 108 HE21 0.06 0.11 -0.30 -0.04 6.97 6.80 1k0sA17 GLN 108 HE22 -0.03 -0.05 -0.12 -0.04 7.69 7.46 1k0sA17 LEU 109 H -0.06 -0.17 0.01 -0.55 8.37 7.60 1k0sA17 LEU 109 HA -0.02 0.15 0.30 -0.75 4.35 4.02 1k0sA17 LEU 109 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.62 1k0sA17 LEU 109 HB3 -0.02 -0.15 0.23 -0.04 1.64 1.65 1k0sA17 LEU 109 HG -0.07 0.03 0.05 -0.04 1.64 1.60 1k0sA17 LEU 109 HD13 -0.25 -0.01 0.07 -0.04 0.93 0.69 1k0sA17 LEU 109 HD23 -0.27 0.02 0.02 -0.04 0.89 0.62 1k0sA17 ASP 110 H -0.00 0.15 0.14 -0.55 8.40 8.14 1k0sA17 ASP 110 HA -0.00 0.12 0.48 -0.75 4.63 4.47 1k0sA17 ASP 110 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 1k0sA17 ASP 110 HB3 0.01 -0.03 0.13 -0.04 2.70 2.77 1k0sA17 LEU 111 H 0.01 0.02 -0.06 -0.55 8.37 7.80 1k0sA17 LEU 111 HA 0.01 0.13 0.34 -0.75 4.35 4.08 1k0sA17 LEU 111 HB2 0.01 -0.09 0.07 -0.04 1.64 1.58 1k0sA17 LEU 111 HB3 0.01 0.09 -0.02 -0.04 1.64 1.68 1k0sA17 LEU 111 HG 0.03 -0.12 0.08 -0.04 1.64 1.59 1k0sA17 LEU 111 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1k0sA17 LEU 111 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1k0sA17 THR 112 H -0.01 -0.07 -0.41 -0.55 8.28 7.25 1k0sA17 THR 112 HA -0.00 0.11 0.27 -0.75 4.39 4.01 1k0sA17 THR 112 HB -0.01 0.09 -0.10 -0.04 4.32 4.26 1k0sA17 THR 112 HG23 -0.02 -0.03 -0.61 -0.04 1.22 0.51 1k0sA17 ASN 113 H -0.00 0.01 -0.98 -0.55 8.53 7.01 1k0sA17 ASN 113 HA -0.00 0.04 0.28 -0.75 4.76 4.33 1k0sA17 ASN 113 HB2 -0.00 0.25 0.36 -0.04 2.88 3.44 1k0sA17 ASN 113 HB3 -0.00 -0.09 0.20 -0.04 2.79 2.85 1k0sA17 ASN 113 HD21 -0.00 0.06 -0.14 -0.04 7.03 6.92 1k0sA17 ASN 113 HD22 0.00 -0.07 -0.04 -0.04 7.74 7.59 1k0sA17 VAL 114 H -0.01 0.39 -0.14 -0.55 8.24 7.93 1k0sA17 VAL 114 HA -0.01 0.14 0.60 -0.75 4.13 4.11 1k0sA17 VAL 114 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 1k0sA17 VAL 114 HG13 -0.01 -0.04 0.14 -0.04 0.97 1.03 1k0sA17 VAL 114 HG23 -0.01 0.05 -0.47 -0.04 0.95 0.48 1k0sA17 SER 115 H -0.01 0.11 -0.05 -0.55 8.46 7.98 1k0sA17 SER 115 HA -0.01 0.17 0.50 -0.75 4.49 4.40 1k0sA17 SER 115 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 1k0sA17 SER 115 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 1k0sA17 ASP 116 H -0.00 0.48 -0.56 -0.55 8.40 7.77 1k0sA17 ASP 116 HA 0.00 0.14 0.35 -0.75 4.63 4.36 1k0sA17 ASP 116 HB2 -0.00 -0.13 0.09 -0.04 2.71 2.62 1k0sA17 ASP 116 HB3 0.00 0.08 -0.05 -0.04 2.70 2.69 1k0sA17 LYS 117 H 0.01 0.12 -0.05 -0.55 8.42 7.95 1k0sA17 LYS 117 HA 0.03 -0.09 0.36 -0.75 4.32 3.86 1k0sA17 LYS 117 HB2 0.01 0.43 0.01 -0.04 1.87 2.28 1k0sA17 LYS 117 HB3 -0.01 0.02 0.12 -0.04 1.79 1.87 1k0sA17 LYS 117 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1k0sA17 LYS 117 HG3 -0.01 0.06 -0.65 -0.04 1.46 0.82 1k0sA17 LYS 117 HD2 -0.04 0.18 0.02 -0.04 1.69 1.81 1k0sA17 LYS 117 HD3 -0.08 -0.22 0.13 -0.04 1.68 1.47 1k0sA17 LYS 117 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.83 1k0sA17 LYS 117 HE3 -0.02 0.11 -0.01 -0.04 2.99 3.02 1k0sA17 PHE 118 H 0.09 0.08 -0.09 -0.55 8.34 7.87 1k0sA17 PHE 118 HA -0.02 0.16 0.11 -0.75 4.62 4.12 1k0sA17 PHE 118 HB2 -0.05 -0.24 -0.63 -0.04 3.15 2.19 1k0sA17 PHE 118 HB3 -0.04 0.05 -0.03 -0.04 3.06 3.01 1k0sA17 PHE 118 HD2 -0.02 0.14 0.01 -0.04 7.28 7.36 1k0sA17 PHE 118 HE2 0.00 0.06 0.02 -0.04 7.38 7.42 1k0sA17 PHE 118 HZ 0.01 0.12 0.03 -0.04 7.32 7.44 1k0sA17 GLY 119 H 0.01 -0.06 -0.81 -0.55 8.43 7.03 1k0sA17 GLY 119 HA2 -0.03 -0.00 0.22 -0.51 4.01 3.69 1k0sA17 GLY 119 HA3 -0.07 0.14 0.36 -0.51 4.01 3.92 1k0sA17 LYS 120 H 0.15 0.44 -0.81 -0.55 8.42 7.64 1k0sA17 LYS 120 HA 0.05 0.15 0.48 -0.75 4.32 4.25 1k0sA17 LYS 120 HB2 0.08 -0.01 0.01 -0.04 1.87 1.91 1k0sA17 LYS 120 HB3 0.04 -0.01 0.18 -0.04 1.79 1.97 1k0sA17 LYS 120 HG2 0.02 0.08 0.06 -0.04 1.46 1.57 1k0sA17 LYS 120 HG3 0.01 -0.11 -0.71 -0.04 1.46 0.61 1k0sA17 LYS 120 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1k0sA17 LYS 120 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1k0sA17 LYS 120 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1k0sA17 LYS 120 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1k0sA17 LYS 121 H 0.14 0.57 -0.08 -0.55 8.42 8.50 1k0sA17 LYS 121 HA 0.00 0.15 0.55 -0.75 4.32 4.27 1k0sA17 LYS 121 HB2 0.08 0.25 -0.20 -0.04 1.87 1.95 1k0sA17 LYS 121 HB3 -0.09 -0.17 0.08 -0.04 1.79 1.57 1k0sA17 LYS 121 HG2 -0.25 -0.27 -0.01 -0.04 1.46 0.89 1k0sA17 LYS 121 HG3 -0.14 0.14 -0.01 -0.04 1.46 1.41 1k0sA17 LYS 121 HD2 -1.13 -0.13 0.03 -0.04 1.69 0.42 1k0sA17 LYS 121 HD3 -0.35 0.01 -0.06 -0.04 1.68 1.23 1k0sA17 LYS 121 HE2 -0.12 0.07 0.00 -0.04 2.99 2.90 1k0sA17 LYS 121 HE3 -0.15 0.01 -0.01 -0.04 2.99 2.80 1k0sA17 SER 122 H -0.16 0.04 0.04 -0.55 8.46 7.84 1k0sA17 SER 122 HA -0.06 0.30 0.82 -0.75 4.49 4.80 1k0sA17 SER 122 HB2 -0.21 0.02 0.02 -0.04 3.95 3.74 1k0sA17 SER 122 HB3 -0.20 -0.19 0.03 -0.04 3.93 3.53 1k0sA17 LYS 123 H -0.27 0.07 0.08 -0.55 8.42 7.74 1k0sA17 LYS 123 HA -0.16 0.19 0.28 -0.75 4.32 3.88 1k0sA17 LYS 123 HB2 -0.35 0.03 0.15 -0.04 1.87 1.65 1k0sA17 LYS 123 HB3 0.14 0.04 0.16 -0.04 1.79 2.09 1k0sA17 LYS 123 HG2 -0.21 0.08 -0.04 -0.04 1.46 1.25 1k0sA17 LYS 123 HG3 -0.20 0.01 -0.10 -0.04 1.46 1.13 1k0sA17 LYS 123 HD2 -0.32 -0.15 -0.10 -0.04 1.69 1.07 1k0sA17 LYS 123 HD3 -0.40 0.03 0.02 -0.04 1.68 1.29 1k0sA17 LYS 123 HE2 -0.34 0.02 -0.16 -0.04 2.99 2.48 1k0sA17 LYS 123 HE3 -0.25 -0.13 -0.11 -0.04 2.99 2.46 1k0sA17 GLY 124 H -0.02 1.37 0.93 -0.55 8.43 10.16 1k0sA17 GLY 124 HA2 0.07 -0.57 0.51 -0.51 4.01 3.50 1k0sA17 GLY 124 HA3 0.04 0.07 0.43 -0.51 4.01 4.03 1k0sA17 LEU 125 H 0.01 -0.01 0.28 -0.55 8.37 8.11 1k0sA17 LEU 125 HA 0.04 0.11 0.71 -0.75 4.35 4.46 1k0sA17 LEU 125 HB2 -0.03 -0.01 0.19 -0.04 1.64 1.75 1k0sA17 LEU 125 HB3 -0.02 -0.03 0.16 -0.04 1.64 1.72 1k0sA17 LEU 125 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1k0sA17 LEU 125 HD13 0.00 0.06 -0.22 -0.04 0.93 0.73 1k0sA17 LEU 125 HD23 0.02 0.02 0.07 -0.04 0.89 0.96 1k0sA17 VAL 126 H 0.03 0.86 0.55 -0.55 8.24 9.13 1k0sA17 VAL 126 HA -0.01 0.13 0.89 -0.75 4.13 4.38 1k0sA17 VAL 126 HB -0.02 -0.05 -0.12 -0.04 2.12 1.90 1k0sA17 VAL 126 HG13 0.05 -0.03 -0.33 -0.04 0.97 0.62 1k0sA17 VAL 126 HG23 -0.05 -0.06 -0.15 -0.04 0.95 0.65 1k0sA17 LYS 127 H -0.02 0.19 0.17 -0.55 8.42 8.21 1k0sA17 LYS 127 HA -0.00 0.33 0.78 -0.75 4.32 4.68 1k0sA17 LYS 127 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 1k0sA17 LYS 127 HB3 -0.00 0.04 -0.15 -0.04 1.79 1.63 1k0sA17 LYS 127 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.32 1k0sA17 LYS 127 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1k0sA17 LYS 127 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1k0sA17 LYS 127 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.52 1k0sA17 LYS 127 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1k0sA17 LYS 127 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 1k0sA17 THR 128 H -0.00 0.52 0.23 -0.55 8.28 8.48 1k0sA17 THR 128 HA -0.01 0.09 0.70 -0.75 4.39 4.43 1k0sA17 THR 128 HB -0.01 0.00 -0.06 -0.04 4.32 4.21 1k0sA17 THR 128 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 1k0sA17 ASP 129 H -0.00 0.18 0.13 -0.55 8.40 8.15 1k0sA17 ASP 129 HA -0.00 0.04 0.33 -0.75 4.63 4.25 1k0sA17 ASP 129 HB2 0.00 0.04 0.16 -0.04 2.71 2.87 1k0sA17 ASP 129 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 1k0sA17 GLY 130 H -0.00 0.01 -0.25 -0.55 8.43 7.64 1k0sA17 GLY 130 HA2 0.00 -0.01 0.22 -0.51 4.01 3.70 1k0sA17 GLY 130 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 1k0sA17 ARG 131 H 0.00 -0.02 -0.27 -0.55 8.46 7.61 1k0sA17 ARG 131 HA 0.01 0.17 0.94 -0.75 4.34 4.71 1k0sA17 ARG 131 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1k0sA17 ARG 131 HB3 0.01 0.22 -0.10 -0.04 1.80 1.88 1k0sA17 ARG 131 HG2 0.00 -0.13 0.11 -0.04 1.67 1.61 1k0sA17 ARG 131 HG3 0.01 -0.00 -0.47 -0.04 1.67 1.16 1k0sA17 ARG 131 HD2 0.00 -0.09 -0.13 -0.04 3.22 2.96 1k0sA17 ARG 131 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 1k0sA17 LEU 132 H 0.02 0.19 0.19 -0.55 8.37 8.22 1k0sA17 LEU 132 HA 0.01 0.18 0.83 -0.75 4.35 4.62 1k0sA17 LEU 132 HB2 0.03 -0.02 0.18 -0.04 1.64 1.78 1k0sA17 LEU 132 HB3 0.02 0.02 0.08 -0.04 1.64 1.72 1k0sA17 LEU 132 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 1k0sA17 LEU 132 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1k0sA17 LEU 132 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1k0sA17 ILE 133 H 0.02 0.58 0.41 -0.55 8.25 8.71 1k0sA17 ILE 133 HA 0.03 0.19 0.71 -0.75 4.18 4.35 1k0sA17 ILE 133 HB 0.01 -0.05 -0.30 -0.04 1.89 1.51 1k0sA17 ILE 133 HG12 0.01 0.11 0.01 -0.04 1.49 1.58 1k0sA17 ILE 133 HG13 0.01 -0.02 -0.75 -0.04 1.21 0.40 1k0sA17 ILE 133 HG23 0.00 -0.02 -0.46 -0.04 0.93 0.41 1k0sA17 ILE 133 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.62 1k0sA17 ILE 134 H 0.03 0.69 0.34 -0.55 8.25 8.76 1k0sA17 ILE 134 HA 0.06 0.18 0.94 -0.75 4.18 4.61 1k0sA17 ILE 134 HB 0.07 -0.04 0.18 -0.04 1.89 2.05 1k0sA17 ILE 134 HG12 0.14 -0.04 0.02 -0.04 1.49 1.57 1k0sA17 ILE 134 HG13 0.11 0.07 0.00 -0.04 1.21 1.35 1k0sA17 ILE 134 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1k0sA17 ILE 134 HD13 0.09 0.02 -0.08 -0.04 0.88 0.86 1k0sA17 TYR 135 H 0.06 0.62 0.13 -0.55 8.29 8.55 1k0sA17 TYR 135 HA -0.13 0.39 0.97 -0.75 4.56 5.04 1k0sA17 TYR 135 HB2 -0.06 0.00 -0.21 -0.04 3.06 2.75 1k0sA17 TYR 135 HB3 -0.09 0.05 -0.04 -0.04 2.98 2.86 1k0sA17 TYR 135 HD2 -0.09 0.04 -0.16 -0.04 7.15 6.90 1k0sA17 TYR 135 HE2 -0.07 -0.04 -0.32 -0.04 6.85 6.37 1k0sA17 LEU 136 H -1.33 0.46 0.33 -0.55 8.37 7.29 1k0sA17 LEU 136 HA -0.53 0.18 0.53 -0.75 4.35 3.78 1k0sA17 LEU 136 HB2 -0.39 -0.19 -0.06 -0.04 1.64 0.96 1k0sA17 LEU 136 HB3 -0.37 0.21 -0.46 -0.04 1.64 0.98 1k0sA17 LEU 136 HG -0.68 0.05 -0.21 -0.04 1.64 0.76 1k0sA17 LEU 136 HD13 -1.34 -0.02 -0.13 -0.04 0.93 -0.60 1k0sA17 LEU 136 HD23 -0.74 -0.02 -0.13 -0.04 0.89 -0.04 1k0sA17 ASP 137 H -0.29 0.25 0.16 -0.55 8.40 7.97 1k0sA17 ASP 137 HA -0.13 0.11 0.82 -0.75 4.63 4.68 1k0sA17 ASP 137 HB2 -0.07 0.02 0.14 -0.04 2.71 2.76 1k0sA17 ASP 137 HB3 -0.08 0.02 0.20 -0.04 2.70 2.80 1k0sA17 ILE 138 H -0.25 0.13 -0.72 -0.55 8.25 6.85 1k0sA17 ILE 138 HA -0.04 -0.03 0.17 -0.75 4.18 3.53 1k0sA17 ILE 138 HB 0.29 0.00 -0.10 -0.04 1.89 2.04 1k0sA17 ILE 138 HG12 0.08 -0.03 0.11 -0.04 1.49 1.60 1k0sA17 ILE 138 HG13 0.23 -0.04 -0.07 -0.04 1.21 1.29 1k0sA17 ILE 138 HG23 0.08 0.11 -0.18 -0.04 0.93 0.90 1k0sA17 ILE 138 HD13 0.12 0.03 -0.16 -0.04 0.88 0.84 1k0sA17 ASP 139 H -0.08 -0.11 -0.78 -0.55 8.40 6.88 1k0sA17 ASP 139 HA -0.01 0.21 0.53 -0.75 4.63 4.61 1k0sA17 ASP 139 HB2 -0.03 0.09 0.09 -0.04 2.71 2.82 1k0sA17 ASP 139 HB3 -0.04 -0.11 0.11 -0.04 2.70 2.61 1k0sA17 LYS 140 H -0.07 0.05 -0.02 -0.55 8.42 7.82 1k0sA17 LYS 140 HA -0.04 0.23 0.51 -0.75 4.32 4.27 1k0sA17 LYS 140 HB2 -0.08 -0.17 -0.20 -0.04 1.87 1.38 1k0sA17 LYS 140 HB3 -0.05 0.13 -0.03 -0.04 1.79 1.80 1k0sA17 LYS 140 HG2 -0.04 -0.19 -0.02 -0.04 1.46 1.17 1k0sA17 LYS 140 HG3 -0.03 0.47 -0.06 -0.04 1.46 1.79 1k0sA17 LYS 140 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.67 1k0sA17 LYS 140 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.67 1k0sA17 LYS 140 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 1k0sA17 LYS 140 HE3 -0.02 -0.08 -0.17 -0.04 2.99 2.68 1k0sA17 ILE 141 H -0.08 -0.11 -0.34 -0.55 8.25 7.18 1k0sA17 ILE 141 HA -0.07 0.21 0.31 -0.75 4.18 3.88 1k0sA17 ILE 141 HB -0.13 0.01 -0.05 -0.04 1.89 1.68 1k0sA17 ILE 141 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.35 1k0sA17 ILE 141 HG13 -0.02 -0.02 -0.13 -0.04 1.21 1.00 1k0sA17 ILE 141 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1k0sA17 ILE 141 HD13 0.13 0.02 -0.25 -0.04 0.88 0.74 1k0sA17 ILE 142 H -0.00 0.17 -0.50 -0.55 8.25 7.37 1k0sA17 ILE 142 HA 0.03 0.05 0.36 -0.75 4.18 3.86 1k0sA17 ILE 142 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 1k0sA17 ILE 142 HG12 0.02 0.00 -0.05 -0.04 1.49 1.42 1k0sA17 ILE 142 HG13 0.02 0.01 -0.27 -0.04 1.21 0.93 1k0sA17 ILE 142 HG23 0.01 -0.05 0.10 -0.04 0.93 0.94 1k0sA17 ILE 142 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1k0sA17 GLU 143 H -0.01 0.36 -0.27 -0.55 8.60 8.13 1k0sA17 GLU 143 HA -0.01 0.03 0.33 -0.75 4.29 3.89 1k0sA17 GLU 143 HB2 -0.02 0.05 0.15 -0.04 2.09 2.22 1k0sA17 GLU 143 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1k0sA17 GLU 143 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1k0sA17 GLU 143 HG3 -0.01 0.23 0.16 -0.04 2.34 2.68 1k0sA17 GLU 144 H -0.03 0.32 -0.56 -0.55 8.60 7.79 1k0sA17 GLU 144 HA -0.06 0.07 0.36 -0.75 4.29 3.90 1k0sA17 GLU 144 HB2 -0.02 0.11 0.08 -0.04 2.09 2.21 1k0sA17 GLU 144 HB3 -0.08 0.00 -0.03 -0.04 1.99 1.84 1k0sA17 GLU 144 HG2 -0.06 -0.00 -0.02 -0.04 2.34 2.21 1k0sA17 GLU 144 HG3 -0.05 0.22 0.06 -0.04 2.34 2.53 1k0sA17 ILE 145 H 0.01 0.29 -0.22 -0.55 8.25 7.77 1k0sA17 ILE 145 HA 0.12 -0.03 0.33 -0.75 4.18 3.83 1k0sA17 ILE 145 HB 0.04 0.17 0.16 -0.04 1.89 2.22 1k0sA17 ILE 145 HG12 0.10 -0.07 -0.02 -0.04 1.49 1.46 1k0sA17 ILE 145 HG13 0.04 0.38 0.15 -0.04 1.21 1.74 1k0sA17 ILE 145 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.89 1k0sA17 ILE 145 HD13 0.04 -0.05 -0.11 -0.04 0.88 0.73 1k0sA17 THR 146 H 0.00 0.41 -0.30 -0.55 8.28 7.84 1k0sA17 THR 146 HA 0.01 0.06 0.54 -0.75 4.39 4.25 1k0sA17 THR 146 HB -0.00 -0.02 0.01 -0.04 4.32 4.27 1k0sA17 THR 146 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1k0sA17 VAL 147 H -0.04 0.48 0.03 -0.55 8.24 8.16 1k0sA17 VAL 147 HA -0.04 0.06 0.49 -0.75 4.13 3.88 1k0sA17 VAL 147 HB -0.04 -0.06 0.11 -0.04 2.12 2.09 1k0sA17 VAL 147 HG13 -0.07 0.07 -0.07 -0.04 0.97 0.86 1k0sA17 VAL 147 HG23 -0.05 -0.00 0.09 -0.04 0.95 0.95 1k0sA17 LYS 148 H -0.08 0.13 -0.92 -0.55 8.42 6.99 1k0sA17 LYS 148 HA -0.33 -0.04 0.30 -0.75 4.32 3.50 1k0sA17 LYS 148 HB2 -0.33 -0.15 0.02 -0.04 1.87 1.37 1k0sA17 LYS 148 HB3 -0.17 0.05 0.09 -0.04 1.79 1.72 1k0sA17 LYS 148 HG2 -0.01 0.21 0.02 -0.04 1.46 1.64 1k0sA17 LYS 148 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.34 1k0sA17 LYS 148 HD2 0.23 -0.22 0.04 -0.04 1.69 1.70 1k0sA17 LYS 148 HD3 0.17 0.04 0.13 -0.04 1.68 1.98 1k0sA17 LYS 148 HE2 0.08 -0.03 0.08 -0.04 2.99 3.07 1k0sA17 LYS 148 HE3 0.10 -0.17 0.02 -0.04 2.99 2.91 1k0sA17 GLU 149 H -0.06 0.17 -0.28 -0.55 8.60 7.88 1k0sA17 GLU 149 HA -0.09 -0.07 0.43 -0.75 4.29 3.81 1k0sA17 GLU 149 HB2 -0.06 -0.05 0.01 -0.04 2.09 1.95 1k0sA17 GLU 149 HB3 -0.03 0.01 0.11 -0.04 1.99 2.03 1k0sA17 GLU 149 HG2 -0.04 0.16 0.09 -0.04 2.34 2.51 1k0sA17 GLU 149 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.19 1k0sA17 GLY 150 H -0.10 -0.02 0.16 -0.55 8.43 7.92 1k0sA17 GLY 150 HA2 -0.06 0.04 0.44 -0.51 4.01 3.92 1k0sA17 GLY 150 HA3 -0.07 0.15 0.34 -0.51 4.01 3.92 1k0sA17 VAL 151 H -0.09 0.13 0.11 -0.55 8.24 7.84 1k0sA17 VAL 151 HA -0.05 0.06 0.21 -0.75 4.13 3.59 1k0sA17 VAL 151 HB -0.13 -0.02 -0.02 -0.04 2.12 1.90 1k0sA17 VAL 151 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 1k0sA17 VAL 151 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93