============================================================================= 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. HIS 17 0.900 24.204 7.229 20.856 -99.200 -91.000 TYR 26 0.840 22.602 21.035 22.588 -99.200 -91.000 HIS 30 0.900 23.304 27.415 19.764 -99.200 -91.000 HIS 45 0.900 23.856 9.133 12.573 -99.200 -91.000 TYR 75 0.840 16.076 17.656 5.319 -99.200 -91.000 TYR 76 0.840 23.609 14.937 1.901 -99.200 -91.000 HIS 93 0.900 13.989 15.929 1.590 -99.200 -91.000 HIS 104 0.900 32.859 11.183 2.548 -99.200 -91.000 HIS 118 0.900 24.590 35.135 3.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkfA1 THR 2 HA 0.00 -0.05 0.22 -0.75 4.39 3.80 1xkfA1 THR 2 HB 0.01 -0.12 0.03 -0.04 4.32 4.19 1xkfA1 THR 2 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 1xkfA1 THR 3 H -0.01 0.10 0.12 -0.55 8.28 7.94 1xkfA1 THR 3 HA -0.01 0.38 0.89 -0.75 4.39 4.90 1xkfA1 THR 3 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1xkfA1 THR 3 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1xkfA1 ALA 4 H -0.01 0.40 0.05 -0.55 8.40 8.30 1xkfA1 ALA 4 HA -0.04 0.03 0.29 -0.75 4.34 3.87 1xkfA1 ALA 4 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.34 1xkfA1 ARG 5 H -0.02 0.57 -0.01 -0.55 8.46 8.45 1xkfA1 ARG 5 HA -0.03 0.02 0.31 -0.75 4.34 3.88 1xkfA1 ARG 5 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.90 1xkfA1 ARG 5 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.74 1xkfA1 ARG 5 HG2 -0.02 0.07 -0.16 -0.04 1.67 1.53 1xkfA1 ARG 5 HG3 -0.02 -0.02 0.00 -0.04 1.67 1.59 1xkfA1 ARG 5 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.10 1xkfA1 ARG 5 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 1xkfA1 ASP 6 H -0.03 0.09 -0.39 -0.55 8.40 7.52 1xkfA1 ASP 6 HA -0.02 0.08 0.41 -0.75 4.63 4.35 1xkfA1 ASP 6 HB2 -0.02 0.08 0.09 -0.04 2.71 2.81 1xkfA1 ASP 6 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 1xkfA1 ILE 7 H -0.11 0.22 -0.27 -0.55 8.25 7.54 1xkfA1 ILE 7 HA -0.67 0.23 0.81 -0.75 4.18 3.79 1xkfA1 ILE 7 HB -0.17 -0.04 -0.05 -0.04 1.89 1.59 1xkfA1 ILE 7 HG12 -0.24 0.09 -0.15 -0.04 1.49 1.14 1xkfA1 ILE 7 HG13 -0.12 0.03 -0.14 -0.04 1.21 0.94 1xkfA1 ILE 7 HG23 -0.46 -0.02 -0.22 -0.04 0.93 0.19 1xkfA1 ILE 7 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 1xkfA1 MET 8 H -0.09 0.42 -0.05 -0.55 8.47 8.20 1xkfA1 MET 8 HA -0.07 0.03 0.40 -0.75 4.52 4.12 1xkfA1 MET 8 HB2 -0.04 -0.11 -0.21 -0.04 2.15 1.76 1xkfA1 MET 8 HB3 -0.04 -0.03 -0.15 -0.04 2.03 1.77 1xkfA1 MET 8 HG2 -0.04 0.21 0.01 -0.04 2.63 2.77 1xkfA1 MET 8 HG3 -0.04 -0.03 -0.43 -0.04 2.56 2.02 1xkfA1 MET 8 HE3 -0.03 0.06 -0.10 -0.04 2.10 1.99 1xkfA1 ASN 9 H -0.03 0.55 0.33 -0.55 8.53 8.83 1xkfA1 ASN 9 HA -0.01 0.15 0.72 -0.75 4.76 4.86 1xkfA1 ASN 9 HB2 -0.03 -0.06 0.30 -0.04 2.88 3.06 1xkfA1 ASN 9 HB3 -0.04 0.02 0.06 -0.04 2.79 2.80 1xkfA1 ASN 9 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1xkfA1 ASN 9 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.73 1xkfA1 ALA 10 H -0.02 0.23 0.07 -0.55 8.40 8.14 1xkfA1 ALA 10 HA -0.04 0.12 0.86 -0.75 4.34 4.53 1xkfA1 ALA 10 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1xkfA1 GLY 11 H -0.04 0.53 0.17 -0.55 8.43 8.53 1xkfA1 GLY 11 HA2 -0.05 0.03 0.25 -0.51 4.01 3.73 1xkfA1 GLY 11 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 1xkfA1 VAL 12 H -0.06 0.01 -0.23 -0.55 8.24 7.41 1xkfA1 VAL 12 HA -0.13 0.11 0.43 -0.75 4.13 3.78 1xkfA1 VAL 12 HB -0.12 0.01 0.04 -0.04 2.12 2.00 1xkfA1 VAL 12 HG13 -0.07 0.04 -0.10 -0.04 0.97 0.79 1xkfA1 VAL 12 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.66 1xkfA1 THR 13 H -0.21 0.09 0.10 -0.55 8.28 7.70 1xkfA1 THR 13 HA -0.12 0.05 0.34 -0.75 4.39 3.90 1xkfA1 THR 13 HB -0.04 -0.01 0.05 -0.04 4.32 4.27 1xkfA1 THR 13 HG23 -0.46 -0.02 -0.21 -0.04 1.22 0.49 1xkfA1 CYS 14 H -0.15 0.18 0.12 -0.55 8.50 8.11 1xkfA1 CYS 14 HA -0.10 0.25 0.82 -0.75 4.58 4.80 1xkfA1 CYS 14 HB2 -0.09 0.07 -0.10 -0.04 2.97 2.80 1xkfA1 CYS 14 HB3 -0.10 -0.09 -0.03 -0.04 2.97 2.71 1xkfA1 VAL 15 H -0.08 0.52 0.12 -0.55 8.24 8.26 1xkfA1 VAL 15 HA -0.12 0.03 0.58 -0.75 4.13 3.86 1xkfA1 VAL 15 HB 0.06 -0.00 -0.00 -0.04 2.12 2.13 1xkfA1 VAL 15 HG13 0.00 0.06 -0.08 -0.04 0.97 0.91 1xkfA1 VAL 15 HG23 0.14 0.04 -0.13 -0.04 0.95 0.96 1xkfA1 GLY 16 H 0.00 0.10 0.19 -0.55 8.43 8.18 1xkfA1 GLY 16 HA2 -0.09 0.25 0.53 -0.51 4.01 4.19 1xkfA1 GLY 16 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.83 1xkfA1 GLU 17 H -0.20 0.62 0.31 -0.55 8.60 8.78 1xkfA1 GLU 17 HA -0.08 0.03 0.32 -0.75 4.29 3.81 1xkfA1 GLU 17 HB2 -0.16 -0.01 0.02 -0.04 2.09 1.90 1xkfA1 GLU 17 HB3 -0.13 0.08 -0.02 -0.04 1.99 1.88 1xkfA1 GLU 17 HG2 -0.36 0.11 0.22 -0.04 2.34 2.27 1xkfA1 GLU 17 HG3 -1.15 -0.04 -0.04 -0.04 2.34 1.07 1xkfA1 HIS 18 H -0.14 0.04 -0.32 -0.55 8.41 7.44 1xkfA1 HIS 18 HA 0.02 0.18 0.73 -0.75 4.63 4.81 1xkfA1 HIS 18 HB2 0.01 -0.02 -0.01 -0.04 3.26 3.21 1xkfA1 HIS 18 HB3 0.01 0.05 0.11 -0.04 3.20 3.33 1xkfA1 HIS 18 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.92 1xkfA1 HIS 18 HE1 0.03 0.04 -0.05 -0.04 7.75 7.73 1xkfA1 GLU 19 H 0.05 0.42 -0.30 -0.55 8.60 8.22 1xkfA1 GLU 19 HA 0.07 0.09 0.58 -0.75 4.29 4.28 1xkfA1 GLU 19 HB2 0.10 0.10 0.07 -0.04 2.09 2.31 1xkfA1 GLU 19 HB3 0.10 -0.03 0.08 -0.04 1.99 2.09 1xkfA1 GLU 19 HG2 0.09 0.05 0.00 -0.04 2.34 2.44 1xkfA1 GLU 19 HG3 0.07 -0.11 0.08 -0.04 2.34 2.34 1xkfA1 THR 20 H 0.03 0.06 0.16 -0.55 8.28 7.98 1xkfA1 THR 20 HA 0.03 0.35 0.53 -0.75 4.39 4.55 1xkfA1 THR 20 HB 0.01 0.24 0.11 -0.04 4.32 4.63 1xkfA1 THR 20 HG23 0.02 0.10 -0.08 -0.04 1.22 1.22 1xkfA1 LEU 21 H 0.01 0.58 0.20 -0.55 8.37 8.61 1xkfA1 LEU 21 HA 0.02 0.04 0.38 -0.75 4.35 4.04 1xkfA1 LEU 21 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 1xkfA1 LEU 21 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1xkfA1 LEU 21 HG 0.02 0.18 -0.25 -0.04 1.64 1.55 1xkfA1 LEU 21 HD13 0.01 0.00 -0.14 -0.04 0.93 0.77 1xkfA1 LEU 21 HD23 0.02 0.01 -0.31 -0.04 0.89 0.57 1xkfA1 THR 22 H -0.01 0.56 -0.04 -0.55 8.28 8.25 1xkfA1 THR 22 HA -0.03 0.07 0.38 -0.75 4.39 4.06 1xkfA1 THR 22 HB -0.03 0.00 0.01 -0.04 4.32 4.26 1xkfA1 THR 22 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 1xkfA1 ALA 23 H -0.04 0.11 -0.36 -0.55 8.40 7.56 1xkfA1 ALA 23 HA -0.23 0.07 0.39 -0.75 4.34 3.82 1xkfA1 ALA 23 HB3 -0.07 0.06 0.05 -0.04 1.41 1.41 1xkfA1 ALA 24 H 0.01 0.47 -0.25 -0.55 8.40 8.07 1xkfA1 ALA 24 HA 0.27 0.01 0.34 -0.75 4.34 4.21 1xkfA1 ALA 24 HB3 0.07 0.04 0.00 -0.04 1.41 1.49 1xkfA1 ALA 25 H -0.02 0.61 -0.21 -0.55 8.40 8.23 1xkfA1 ALA 25 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1xkfA1 ALA 25 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1xkfA1 GLN 26 H -0.13 0.49 -0.27 -0.55 8.47 8.02 1xkfA1 GLN 26 HA -0.09 0.01 0.43 -0.75 4.36 3.95 1xkfA1 GLN 26 HB2 -0.37 0.14 0.14 -0.04 2.15 2.02 1xkfA1 GLN 26 HB3 -0.19 -0.04 0.05 -0.04 2.02 1.79 1xkfA1 GLN 26 HG2 -0.10 -0.05 0.02 -0.04 2.40 2.23 1xkfA1 GLN 26 HG3 -0.13 0.43 0.12 -0.04 2.39 2.77 1xkfA1 GLN 26 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.80 1xkfA1 GLN 26 HE22 -0.07 -0.00 -0.03 -0.04 7.69 7.54 1xkfA1 TYR 27 H -0.20 0.47 -0.18 -0.55 8.29 7.83 1xkfA1 TYR 27 HA -0.17 0.01 0.41 -0.75 4.56 4.06 1xkfA1 TYR 27 HB2 0.01 0.14 0.11 -0.04 3.06 3.27 1xkfA1 TYR 27 HB3 0.04 -0.04 -0.05 -0.04 2.98 2.90 1xkfA1 TYR 27 HD2 -0.04 -0.03 -0.07 -0.04 7.15 6.97 1xkfA1 TYR 27 HE2 0.00 -0.05 -0.07 -0.04 6.85 6.69 1xkfA1 MET 28 H 0.08 0.55 -0.20 -0.55 8.47 8.36 1xkfA1 MET 28 HA 0.09 -0.03 0.34 -0.75 4.52 4.17 1xkfA1 MET 28 HB2 0.03 0.11 0.13 -0.04 2.15 2.39 1xkfA1 MET 28 HB3 0.04 0.07 0.05 -0.04 2.03 2.15 1xkfA1 MET 28 HG2 0.07 -0.05 -0.22 -0.04 2.63 2.39 1xkfA1 MET 28 HG3 0.09 0.11 -0.11 -0.04 2.56 2.61 1xkfA1 MET 28 HE3 0.05 0.00 -0.43 -0.04 2.10 1.68 1xkfA1 ARG 29 H -0.01 0.43 -0.22 -0.55 8.46 8.11 1xkfA1 ARG 29 HA 0.00 0.04 0.54 -0.75 4.34 4.17 1xkfA1 ARG 29 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 1xkfA1 ARG 29 HB3 -0.04 0.06 0.18 -0.04 1.80 1.96 1xkfA1 ARG 29 HG2 -0.02 0.04 -0.24 -0.04 1.67 1.41 1xkfA1 ARG 29 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.63 1xkfA1 ARG 29 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1xkfA1 ARG 29 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 1xkfA1 GLU 30 H -0.07 0.67 0.02 -0.55 8.60 8.67 1xkfA1 GLU 30 HA -0.07 -0.01 0.39 -0.75 4.29 3.85 1xkfA1 GLU 30 HB2 -0.13 0.01 0.14 -0.04 2.09 2.07 1xkfA1 GLU 30 HB3 -0.33 0.05 0.22 -0.04 1.99 1.90 1xkfA1 GLU 30 HG2 -0.43 0.02 -0.19 -0.04 2.34 1.70 1xkfA1 GLU 30 HG3 -0.10 -0.03 0.03 -0.04 2.34 2.20 1xkfA1 HIS 31 H -0.09 0.60 -0.13 -0.55 8.41 8.25 1xkfA1 HIS 31 HA 0.03 0.15 0.75 -0.75 4.63 4.81 1xkfA1 HIS 31 HB2 0.04 0.02 -0.00 -0.04 3.26 3.27 1xkfA1 HIS 31 HB3 0.02 -0.04 0.11 -0.04 3.20 3.24 1xkfA1 HIS 31 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 1xkfA1 HIS 31 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 1xkfA1 ASP 32 H 0.05 0.27 -0.60 -0.55 8.40 7.57 1xkfA1 ASP 32 HA 0.04 0.07 0.41 -0.75 4.63 4.40 1xkfA1 ASP 32 HB2 0.04 0.06 -0.03 -0.04 2.71 2.73 1xkfA1 ASP 32 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 1xkfA1 ILE 33 H 0.07 0.41 0.06 -0.55 8.25 8.24 1xkfA1 ILE 33 HA 0.05 0.16 0.89 -0.75 4.18 4.52 1xkfA1 ILE 33 HB 0.05 -0.13 0.10 -0.04 1.89 1.87 1xkfA1 ILE 33 HG12 0.13 0.00 -0.13 -0.04 1.49 1.46 1xkfA1 ILE 33 HG13 0.09 -0.10 -0.22 -0.04 1.21 0.94 1xkfA1 ILE 33 HG23 0.05 0.09 -0.14 -0.04 0.93 0.89 1xkfA1 ILE 33 HD13 0.09 0.03 -0.05 -0.04 0.88 0.91 1xkfA1 GLY 34 H 0.04 0.14 0.16 -0.55 8.43 8.22 1xkfA1 GLY 34 HA2 0.04 0.19 0.78 -0.51 4.01 4.51 1xkfA1 GLY 34 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1xkfA1 ALA 35 H 0.05 0.26 -0.03 -0.55 8.40 8.13 1xkfA1 ALA 35 HA 0.04 0.27 0.79 -0.75 4.34 4.69 1xkfA1 ALA 35 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 1xkfA1 LEU 36 H 0.03 0.61 0.29 -0.55 8.37 8.76 1xkfA1 LEU 36 HA 0.01 0.22 0.86 -0.75 4.35 4.69 1xkfA1 LEU 36 HB2 0.04 -0.06 0.00 -0.04 1.64 1.58 1xkfA1 LEU 36 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 1xkfA1 LEU 36 HG 0.07 -0.07 -0.48 -0.04 1.64 1.12 1xkfA1 LEU 36 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.87 1xkfA1 LEU 36 HD23 0.07 0.04 -0.11 -0.04 0.89 0.85 1xkfA1 PRO 37 HA -0.06 0.19 0.75 -0.51 4.44 4.81 1xkfA1 PRO 37 HB2 -0.07 0.03 0.01 -0.04 2.28 2.21 1xkfA1 PRO 37 HB3 -0.06 -0.01 0.08 -0.04 2.02 2.00 1xkfA1 PRO 37 HG2 -0.07 -0.06 0.12 -0.04 2.03 1.98 1xkfA1 PRO 37 HG3 -0.06 0.05 -0.03 -0.04 2.03 1.95 1xkfA1 PRO 37 HD2 -0.04 0.24 0.28 -0.04 3.68 4.12 1xkfA1 PRO 37 HD3 -0.03 0.09 0.09 -0.04 3.65 3.76 1xkfA1 ILE 38 H -0.06 0.74 0.36 -0.55 8.25 8.74 1xkfA1 ILE 38 HA -0.05 0.31 0.79 -0.75 4.18 4.47 1xkfA1 ILE 38 HB -0.00 -0.10 -0.12 -0.04 1.89 1.62 1xkfA1 ILE 38 HG12 -0.00 -0.01 -0.30 -0.04 1.49 1.13 1xkfA1 ILE 38 HG13 -0.02 -0.02 -0.39 -0.04 1.21 0.74 1xkfA1 ILE 38 HG23 -0.03 0.02 -0.33 -0.04 0.93 0.55 1xkfA1 ILE 38 HD13 0.01 0.01 -0.43 -0.04 0.88 0.43 1xkfA1 CYS 39 H -0.13 0.57 0.11 -0.55 8.50 8.50 1xkfA1 CYS 39 HA -0.26 0.27 1.10 -0.75 4.58 4.93 1xkfA1 CYS 39 HB2 -0.13 -0.04 -0.15 -0.04 2.97 2.60 1xkfA1 CYS 39 HB3 -0.16 0.06 -0.15 -0.04 2.97 2.69 1xkfA1 GLY 40 H -0.54 0.77 0.16 -0.55 8.43 8.27 1xkfA1 GLY 40 HA2 -0.40 0.03 0.77 -0.51 4.01 3.90 1xkfA1 GLY 40 HA3 -0.57 0.07 0.37 -0.51 4.01 3.36 1xkfA1 ASP 41 H -0.05 0.13 0.14 -0.55 8.40 8.07 1xkfA1 ASP 41 HA -0.04 0.05 0.43 -0.75 4.63 4.31 1xkfA1 ASP 41 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 1xkfA1 ASP 41 HB3 -0.01 0.02 0.07 -0.04 2.70 2.75 1xkfA1 ASP 42 H -0.03 0.12 0.17 -0.55 8.40 8.11 1xkfA1 ASP 42 HA -0.03 0.03 0.35 -0.75 4.63 4.23 1xkfA1 ASP 42 HB2 -0.02 0.13 -0.15 -0.04 2.71 2.63 1xkfA1 ASP 42 HB3 -0.01 0.05 0.17 -0.04 2.70 2.87 1xkfA1 ASP 43 H -0.06 0.11 -0.17 -0.55 8.40 7.73 1xkfA1 ASP 43 HA -0.08 0.02 0.20 -0.75 4.63 4.01 1xkfA1 ASP 43 HB2 -0.04 0.21 -0.09 -0.04 2.71 2.75 1xkfA1 ASP 43 HB3 -0.06 -0.09 0.29 -0.04 2.70 2.80 1xkfA1 ARG 44 H -0.08 0.34 -0.52 -0.55 8.46 7.65 1xkfA1 ARG 44 HA -0.04 0.21 0.66 -0.75 4.34 4.42 1xkfA1 ARG 44 HB2 -0.03 0.07 0.05 -0.04 1.90 1.95 1xkfA1 ARG 44 HB3 0.05 -0.01 -0.07 -0.04 1.80 1.72 1xkfA1 ARG 44 HG2 0.01 -0.10 0.02 -0.04 1.67 1.56 1xkfA1 ARG 44 HG3 0.01 0.05 0.09 -0.04 1.67 1.77 1xkfA1 ARG 44 HD2 -0.01 0.10 -0.07 -0.04 3.22 3.20 1xkfA1 ARG 44 HD3 -0.01 0.07 -0.03 -0.04 3.22 3.21 1xkfA1 LEU 45 H -0.07 0.15 0.14 -0.55 8.37 8.04 1xkfA1 LEU 45 HA -0.08 0.11 0.49 -0.75 4.35 4.12 1xkfA1 LEU 45 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.51 1xkfA1 LEU 45 HB3 -0.14 -0.01 0.04 -0.04 1.64 1.49 1xkfA1 LEU 45 HG -0.05 -0.00 -0.31 -0.04 1.64 1.24 1xkfA1 LEU 45 HD13 -0.09 0.05 0.09 -0.04 0.93 0.94 1xkfA1 LEU 45 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 1xkfA1 HIS 46 H 0.02 0.74 0.45 -0.55 8.41 9.07 1xkfA1 HIS 46 HA -0.05 0.20 0.89 -0.75 4.63 4.91 1xkfA1 HIS 46 HB2 -0.06 0.00 -0.18 -0.04 3.26 2.98 1xkfA1 HIS 46 HB3 -0.05 0.02 -0.03 -0.04 3.20 3.10 1xkfA1 HIS 46 HD2 -0.05 0.20 -0.63 -0.04 6.97 6.44 1xkfA1 HIS 46 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 1xkfA1 GLY 47 H -0.02 0.17 0.28 -0.55 8.43 8.32 1xkfA1 GLY 47 HA2 -0.13 0.05 0.30 -0.51 4.01 3.72 1xkfA1 GLY 47 HA3 -0.04 0.18 0.66 -0.51 4.01 4.30 1xkfA1 MET 48 H -0.09 0.30 0.25 -0.55 8.47 8.38 1xkfA1 MET 48 HA -0.06 0.20 1.01 -0.75 4.52 4.92 1xkfA1 MET 48 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 1xkfA1 MET 48 HB3 0.02 -0.03 -0.08 -0.04 2.03 1.89 1xkfA1 MET 48 HG2 -0.45 -0.06 -0.28 -0.04 2.63 1.81 1xkfA1 MET 48 HG3 -0.34 0.07 -0.08 -0.04 2.56 2.16 1xkfA1 MET 48 HE3 0.04 -0.00 -0.30 -0.04 2.10 1.80 1xkfA1 LEU 49 H 0.01 0.63 0.26 -0.55 8.37 8.73 1xkfA1 LEU 49 HA 0.03 0.18 0.90 -0.75 4.35 4.71 1xkfA1 LEU 49 HB2 0.02 0.06 -0.18 -0.04 1.64 1.51 1xkfA1 LEU 49 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 1xkfA1 LEU 49 HG 0.04 0.06 -0.27 -0.04 1.64 1.43 1xkfA1 LEU 49 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 1xkfA1 LEU 49 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 1xkfA1 THR 50 H 0.04 0.14 0.17 -0.55 8.28 8.09 1xkfA1 THR 50 HA 0.04 0.32 1.09 -0.75 4.39 5.09 1xkfA1 THR 50 HB 0.04 0.03 0.24 -0.04 4.32 4.59 1xkfA1 THR 50 HG23 0.07 0.04 -0.02 -0.04 1.22 1.26 1xkfA1 ASP 51 H 0.03 0.60 0.33 -0.55 8.40 8.82 1xkfA1 ASP 51 HA 0.03 0.09 0.43 -0.75 4.63 4.42 1xkfA1 ASP 51 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1xkfA1 ASP 51 HB3 0.03 0.09 0.13 -0.04 2.70 2.91 1xkfA1 ARG 52 H 0.03 0.15 -0.04 -0.55 8.46 8.04 1xkfA1 ARG 52 HA 0.02 0.09 0.42 -0.75 4.34 4.12 1xkfA1 ARG 52 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 1xkfA1 ARG 52 HB3 0.02 0.03 0.06 -0.04 1.80 1.86 1xkfA1 ARG 52 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.55 1xkfA1 ARG 52 HG3 0.02 -0.01 0.09 -0.04 1.67 1.72 1xkfA1 ARG 52 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1xkfA1 ARG 52 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 1xkfA1 ASP 53 H 0.03 0.07 -0.37 -0.55 8.40 7.58 1xkfA1 ASP 53 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1xkfA1 ASP 53 HB2 0.03 0.18 0.18 -0.04 2.71 3.06 1xkfA1 ASP 53 HB3 0.03 0.10 -0.01 -0.04 2.70 2.78 1xkfA1 ILE 54 H 0.02 0.41 -0.21 -0.55 8.25 7.93 1xkfA1 ILE 54 HA 0.02 0.03 0.34 -0.75 4.18 3.81 1xkfA1 ILE 54 HB 0.02 0.20 0.15 -0.04 1.89 2.22 1xkfA1 ILE 54 HG12 0.02 -0.05 -0.03 -0.04 1.49 1.40 1xkfA1 ILE 54 HG13 0.03 0.12 0.00 -0.04 1.21 1.32 1xkfA1 ILE 54 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 1xkfA1 ILE 54 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 1xkfA1 VAL 55 H 0.02 0.36 -0.22 -0.55 8.24 7.84 1xkfA1 VAL 55 HA 0.01 -0.00 0.50 -0.75 4.13 3.89 1xkfA1 VAL 55 HB 0.01 0.07 0.20 -0.04 2.12 2.37 1xkfA1 VAL 55 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1xkfA1 VAL 55 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1xkfA1 ILE 56 H 0.02 0.74 0.09 -0.55 8.25 8.55 1xkfA1 ILE 56 HA 0.01 0.08 0.62 -0.75 4.18 4.14 1xkfA1 ILE 56 HB 0.02 0.00 0.09 -0.04 1.89 1.96 1xkfA1 ILE 56 HG12 0.01 0.05 0.10 -0.04 1.49 1.62 1xkfA1 ILE 56 HG13 0.01 -0.02 0.00 -0.04 1.21 1.17 1xkfA1 ILE 56 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1xkfA1 ILE 56 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1xkfA1 LYS 57 H 0.02 0.56 0.17 -0.55 8.42 8.61 1xkfA1 LYS 57 HA 0.02 0.14 0.65 -0.75 4.32 4.37 1xkfA1 LYS 57 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 1xkfA1 LYS 57 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1xkfA1 LYS 57 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 1xkfA1 LYS 57 HG3 0.02 -0.11 0.05 -0.04 1.46 1.38 1xkfA1 LYS 57 HD2 0.03 -0.07 0.08 -0.04 1.69 1.69 1xkfA1 LYS 57 HD3 0.03 0.09 0.08 -0.04 1.68 1.83 1xkfA1 LYS 57 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1xkfA1 LYS 57 HE3 0.03 -0.08 0.03 -0.04 2.99 2.93 1xkfA1 GLY 58 H 0.01 0.14 -0.45 -0.55 8.43 7.59 1xkfA1 GLY 58 HA2 0.01 0.13 0.75 -0.51 4.01 4.39 1xkfA1 GLY 58 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 1xkfA1 LEU 59 H 0.01 0.50 0.26 -0.55 8.37 8.59 1xkfA1 LEU 59 HA 0.01 0.13 0.42 -0.75 4.35 4.15 1xkfA1 LEU 59 HB2 0.01 0.13 0.25 -0.04 1.64 1.99 1xkfA1 LEU 59 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1xkfA1 LEU 59 HG 0.01 0.09 0.10 -0.04 1.64 1.80 1xkfA1 LEU 59 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1xkfA1 LEU 59 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1xkfA1 ALA 60 H 0.01 0.58 0.01 -0.55 8.40 8.45 1xkfA1 ALA 60 HA 0.01 0.02 0.46 -0.75 4.34 4.07 1xkfA1 ALA 60 HB3 0.01 0.07 0.16 -0.04 1.41 1.60 1xkfA1 ALA 61 H 0.01 0.17 -0.71 -0.55 8.40 7.32 1xkfA1 ALA 61 HA 0.01 0.10 0.61 -0.75 4.34 4.31 1xkfA1 ALA 61 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1xkfA1 GLY 62 H 0.01 0.40 -0.50 -0.55 8.43 7.80 1xkfA1 GLY 62 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1xkfA1 GLY 62 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 1xkfA1 LEU 63 H 0.01 0.44 -0.19 -0.55 8.37 8.09 1xkfA1 LEU 63 HA 0.01 0.07 0.56 -0.75 4.35 4.24 1xkfA1 LEU 63 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.57 1xkfA1 LEU 63 HB3 0.01 -0.14 -0.03 -0.04 1.64 1.44 1xkfA1 LEU 63 HG 0.01 0.11 -0.11 -0.04 1.64 1.61 1xkfA1 LEU 63 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 1xkfA1 LEU 63 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1xkfA1 ASP 64 H 0.01 0.14 0.16 -0.55 8.40 8.16 1xkfA1 ASP 64 HA 0.00 0.23 0.63 -0.75 4.63 4.74 1xkfA1 ASP 64 HB2 0.00 0.15 0.13 -0.04 2.71 2.95 1xkfA1 ASP 64 HB3 0.01 -0.08 0.24 -0.04 2.70 2.83 1xkfA1 PRO 65 HA 0.01 0.08 0.37 -0.51 4.44 4.39 1xkfA1 PRO 65 HB2 -0.00 -0.05 -0.06 -0.04 2.28 2.13 1xkfA1 PRO 65 HB3 0.00 0.10 0.04 -0.04 2.02 2.11 1xkfA1 PRO 65 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1xkfA1 PRO 65 HG3 -0.00 0.10 0.04 -0.04 2.03 2.14 1xkfA1 PRO 65 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 1xkfA1 PRO 65 HD3 0.00 0.37 0.22 -0.04 3.65 4.20 1xkfA1 ASN 66 H 0.00 0.12 -0.42 -0.55 8.53 7.69 1xkfA1 ASN 66 HA -0.01 0.03 0.64 -0.75 4.76 4.67 1xkfA1 ASN 66 HB2 -0.00 0.02 -0.02 -0.04 2.88 2.84 1xkfA1 ASN 66 HB3 -0.00 0.05 0.09 -0.04 2.79 2.88 1xkfA1 ASN 66 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.01 1xkfA1 ASN 66 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 1xkfA1 THR 67 H 0.01 0.40 -0.20 -0.55 8.28 7.94 1xkfA1 THR 67 HA 0.01 0.20 0.92 -0.75 4.39 4.77 1xkfA1 THR 67 HB 0.01 -0.03 0.20 -0.04 4.32 4.45 1xkfA1 THR 67 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1xkfA1 ALA 68 H 0.01 0.52 0.22 -0.55 8.40 8.60 1xkfA1 ALA 68 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1xkfA1 ALA 68 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 1xkfA1 THR 69 H 0.03 0.09 0.16 -0.55 8.28 8.02 1xkfA1 THR 69 HA 0.04 0.23 0.83 -0.75 4.39 4.73 1xkfA1 THR 69 HB 0.06 0.17 0.06 -0.04 4.32 4.57 1xkfA1 THR 69 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 1xkfA1 ALA 70 H 0.03 0.69 0.11 -0.55 8.40 8.69 1xkfA1 ALA 70 HA 0.03 0.02 0.28 -0.75 4.34 3.92 1xkfA1 ALA 70 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1xkfA1 GLY 71 H 0.01 0.49 -0.05 -0.55 8.43 8.33 1xkfA1 GLY 71 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1xkfA1 GLY 71 HA3 0.00 0.07 0.29 -0.51 4.01 3.87 1xkfA1 GLU 72 H 0.03 0.12 -0.40 -0.55 8.60 7.81 1xkfA1 GLU 72 HA 0.02 0.11 0.43 -0.75 4.29 4.10 1xkfA1 GLU 72 HB2 0.03 0.08 0.04 -0.04 2.09 2.19 1xkfA1 GLU 72 HB3 0.02 0.03 0.07 -0.04 1.99 2.08 1xkfA1 GLU 72 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 1xkfA1 GLU 72 HG3 0.04 -0.07 0.04 -0.04 2.34 2.31 1xkfA1 LEU 73 H 0.02 0.26 -0.43 -0.55 8.37 7.67 1xkfA1 LEU 73 HA 0.02 0.18 0.77 -0.75 4.35 4.58 1xkfA1 LEU 73 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 1xkfA1 LEU 73 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 1xkfA1 LEU 73 HG 0.02 0.04 -0.09 -0.04 1.64 1.58 1xkfA1 LEU 73 HD13 0.02 0.04 -0.28 -0.04 0.93 0.67 1xkfA1 LEU 73 HD23 0.02 -0.04 -0.28 -0.04 0.89 0.55 1xkfA1 ALA 74 H 0.02 0.21 -0.42 -0.55 8.40 7.66 1xkfA1 ILE 78 HA -0.08 -0.14 0.24 -0.75 4.18 3.45 1xkfA1 ILE 78 HB 0.03 0.03 0.04 -0.04 1.89 1.95 1xkfA1 ILE 78 HG12 -0.02 0.04 -0.32 -0.04 1.49 1.15 1xkfA1 ILE 78 HG13 0.03 0.04 -0.20 -0.04 1.21 1.04 1xkfA1 ILE 78 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.78 1xkfA1 ILE 78 HD13 0.07 -0.08 -0.22 -0.04 0.88 0.62 1xkfA1 TYR 79 H -0.39 0.16 0.11 -0.55 8.29 7.62 1xkfA1 TYR 79 HA -0.24 0.12 0.61 -0.75 4.56 4.29 1xkfA1 TYR 79 HB2 -0.52 -0.03 0.05 -0.04 3.06 2.51 1xkfA1 TYR 79 HB3 -1.22 0.16 -0.09 -0.04 2.98 1.79 1xkfA1 TYR 79 HD2 -0.23 0.04 -0.22 -0.04 7.15 6.71 1xkfA1 TYR 79 HE2 -0.03 0.09 0.02 -0.04 6.85 6.89 1xkfA1 TYR 80 H -0.28 0.34 0.21 -0.55 8.29 8.01 1xkfA1 TYR 80 HA 0.03 0.12 0.45 -0.75 4.56 4.41 1xkfA1 TYR 80 HB2 -0.03 0.06 0.04 -0.04 3.06 3.09 1xkfA1 TYR 80 HB3 -0.08 0.15 -0.15 -0.04 2.98 2.87 1xkfA1 TYR 80 HD2 -0.03 0.01 -0.50 -0.04 7.15 6.60 1xkfA1 TYR 80 HE2 0.01 -0.01 -0.20 -0.04 6.85 6.60 1xkfA1 VAL 81 H 0.23 0.60 0.33 -0.55 8.24 8.85 1xkfA1 VAL 81 HA 0.04 0.14 0.80 -0.75 4.13 4.36 1xkfA1 VAL 81 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 1xkfA1 VAL 81 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 1xkfA1 VAL 81 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 1xkfA1 ASP 82 H 0.09 0.11 0.17 -0.55 8.40 8.22 1xkfA1 ASP 82 HA 0.07 0.28 0.69 -0.75 4.63 4.91 1xkfA1 ASP 82 HB2 0.08 0.08 0.13 -0.04 2.71 2.96 1xkfA1 ASP 82 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 1xkfA1 ALA 83 H -0.00 0.44 0.32 -0.55 8.40 8.62 1xkfA1 ALA 83 HA -0.00 0.07 0.33 -0.75 4.34 3.98 1xkfA1 ALA 83 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1xkfA1 ASN 84 H 0.00 0.04 -0.38 -0.55 8.53 7.64 1xkfA1 ASN 84 HA -0.00 0.18 0.79 -0.75 4.76 4.98 1xkfA1 ALA 85 H 0.01 0.42 -0.29 -0.55 8.40 7.99 1xkfA1 ALA 85 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1xkfA1 ALA 85 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1xkfA1 SER 86 H 0.00 0.02 0.21 -0.55 8.46 8.15 1xkfA1 SER 86 HA -0.00 0.46 0.69 -0.75 4.49 4.89 1xkfA1 SER 86 HB2 0.00 0.03 0.21 -0.04 3.95 4.15 1xkfA1 SER 86 HB3 0.00 0.14 0.17 -0.04 3.93 4.20 1xkfA1 ILE 87 H -0.00 0.35 0.15 -0.55 8.25 8.19 1xkfA1 ILE 87 HA -0.00 0.10 0.33 -0.75 4.18 3.85 1xkfA1 ILE 87 HB 0.00 -0.02 0.10 -0.04 1.89 1.94 1xkfA1 ILE 87 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 1xkfA1 ILE 87 HG13 -0.00 0.06 -0.02 -0.04 1.21 1.21 1xkfA1 ILE 87 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1xkfA1 ILE 87 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 1xkfA1 GLN 88 H 0.00 0.13 -0.09 -0.55 8.47 7.97 1xkfA1 GLN 88 HA -0.00 0.11 0.35 -0.75 4.36 4.07 1xkfA1 GLN 88 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 1xkfA1 GLN 88 HB3 -0.00 0.07 -0.01 -0.04 2.02 2.03 1xkfA1 GLN 88 HG2 -0.00 0.07 0.03 -0.04 2.40 2.45 1xkfA1 GLN 88 HG3 0.00 0.02 0.03 -0.04 2.39 2.41 1xkfA1 GLN 88 HE21 0.00 0.05 0.04 -0.04 6.97 7.02 1xkfA1 GLN 88 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1xkfA1 GLU 89 H -0.00 0.03 -0.34 -0.55 8.60 7.75 1xkfA1 GLU 89 HA -0.00 0.09 0.42 -0.75 4.29 4.04 1xkfA1 GLU 89 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 1xkfA1 GLU 89 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 1xkfA1 GLU 89 HG2 -0.00 0.08 0.05 -0.04 2.34 2.42 1xkfA1 GLU 89 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1xkfA1 MET 90 H 0.00 0.50 -0.23 -0.55 8.47 8.19 1xkfA1 MET 90 HA 0.01 0.03 0.36 -0.75 4.52 4.16 1xkfA1 MET 90 HB2 -0.00 0.09 0.08 -0.04 2.15 2.28 1xkfA1 MET 90 HB3 0.00 -0.02 -0.13 -0.04 2.03 1.85 1xkfA1 MET 90 HG2 0.01 -0.05 -0.12 -0.04 2.63 2.43 1xkfA1 MET 90 HG3 0.00 0.14 -0.19 -0.04 2.56 2.46 1xkfA1 MET 90 HE3 -0.02 0.02 -0.47 -0.04 2.10 1.60 1xkfA1 LEU 91 H -0.00 0.66 -0.12 -0.55 8.37 8.36 1xkfA1 LEU 91 HA -0.00 0.01 0.37 -0.75 4.35 3.98 1xkfA1 LEU 91 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 1xkfA1 LEU 91 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1xkfA1 LEU 91 HG 0.00 0.11 0.00 -0.04 1.64 1.72 1xkfA1 LEU 91 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1xkfA1 LEU 91 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1xkfA1 ASN 92 H -0.00 0.42 -0.28 -0.55 8.53 8.13 1xkfA1 ASN 92 HA -0.01 0.03 0.41 -0.75 4.76 4.44 1xkfA1 ASN 92 HB2 -0.01 0.11 0.17 -0.04 2.88 3.11 1xkfA1 ASN 92 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 1xkfA1 ASN 92 HD21 -0.01 -0.07 -0.10 -0.04 7.03 6.81 1xkfA1 ASN 92 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 1xkfA1 VAL 93 H 0.00 0.44 -0.17 -0.55 8.24 7.96 1xkfA1 VAL 93 HA 0.05 0.04 0.42 -0.75 4.13 3.89 1xkfA1 VAL 93 HB 0.01 0.09 0.07 -0.04 2.12 2.25 1xkfA1 VAL 93 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1xkfA1 VAL 93 HG23 -0.01 0.06 0.07 -0.04 0.95 1.03 1xkfA1 MET 94 H -0.00 0.45 -0.22 -0.55 8.47 8.15 1xkfA1 MET 94 HA -0.06 0.01 0.37 -0.75 4.52 4.08 1xkfA1 MET 94 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 1xkfA1 MET 94 HB3 -0.02 0.22 0.07 -0.04 2.03 2.26 1xkfA1 MET 94 HG2 -0.00 -0.06 -0.33 -0.04 2.63 2.19 1xkfA1 MET 94 HG3 0.00 0.13 -0.12 -0.04 2.56 2.53 1xkfA1 MET 94 HE3 0.00 0.01 -0.38 -0.04 2.10 1.69 1xkfA1 GLU 95 H -0.02 0.54 -0.16 -0.55 8.60 8.42 1xkfA1 GLU 95 HA -0.03 0.03 0.50 -0.75 4.29 4.04 1xkfA1 GLU 95 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1xkfA1 GLU 95 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.92 1xkfA1 GLU 95 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1xkfA1 GLU 95 HG3 -0.01 0.51 0.15 -0.04 2.34 2.95 1xkfA1 GLU 96 H -0.03 0.52 -0.10 -0.55 8.60 8.45 1xkfA1 GLU 96 HA -0.10 0.03 0.46 -0.75 4.29 3.92 1xkfA1 GLU 96 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 1xkfA1 GLU 96 HB3 -0.20 -0.03 0.02 -0.04 1.99 1.74 1xkfA1 GLU 96 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.22 1xkfA1 GLU 96 HG3 -0.04 0.15 0.11 -0.04 2.34 2.52 1xkfA1 HIS 97 H -0.03 0.37 -0.26 -0.55 8.41 7.95 1xkfA1 HIS 97 HA -0.13 0.16 0.76 -0.75 4.63 4.67 1xkfA1 HIS 97 HB2 -0.45 0.10 0.06 -0.04 3.26 2.92 1xkfA1 HIS 97 HB3 -0.56 -0.06 0.06 -0.04 3.20 2.59 1xkfA1 HIS 97 HD2 -0.12 0.06 0.04 -0.04 6.97 6.91 1xkfA1 HIS 97 HE1 0.08 0.09 -0.03 -0.04 7.75 7.84 1xkfA1 GLN 98 H -0.06 0.18 -0.47 -0.55 8.47 7.57 1xkfA1 GLN 98 HA -0.04 0.03 0.37 -0.75 4.36 3.97 1xkfA1 VAL 99 H -0.06 0.55 0.11 -0.55 8.24 8.28 1xkfA1 VAL 99 HA -0.02 0.14 0.85 -0.75 4.13 4.34 1xkfA1 VAL 99 HB -0.01 -0.22 0.12 -0.04 2.12 1.97 1xkfA1 VAL 99 HG13 -0.12 0.09 -0.20 -0.04 0.97 0.71 1xkfA1 VAL 99 HG23 -0.29 -0.01 -0.14 -0.04 0.95 0.48 1xkfA1 ARG 100 H 0.01 0.12 0.16 -0.55 8.46 8.21 1xkfA1 ARG 100 HA 0.00 0.24 0.88 -0.75 4.34 4.71 1xkfA1 ARG 100 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 1xkfA1 ARG 100 HB3 0.01 -0.13 0.20 -0.04 1.80 1.84 1xkfA1 ARG 100 HG2 0.01 0.01 -0.09 -0.04 1.67 1.55 1xkfA1 ARG 100 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 1xkfA1 ARG 100 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1xkfA1 ARG 100 HD3 -0.00 0.17 -0.39 -0.04 3.22 2.95 1xkfA1 ARG 101 H 0.04 0.16 0.04 -0.55 8.46 8.15 1xkfA1 ARG 101 HA 0.04 0.26 0.97 -0.75 4.34 4.86 1xkfA1 ARG 101 HB2 0.07 -0.08 0.02 -0.04 1.90 1.87 1xkfA1 ARG 101 HB3 0.07 0.06 -0.15 -0.04 1.80 1.74 1xkfA1 ARG 101 HG2 0.03 0.05 -0.07 -0.04 1.67 1.64 1xkfA1 ARG 101 HG3 0.03 -0.05 -0.19 -0.04 1.67 1.43 1xkfA1 ARG 101 HD2 0.04 -0.07 -0.07 -0.04 3.22 3.08 1xkfA1 ARG 101 HD3 0.04 0.05 -0.10 -0.04 3.22 3.17 1xkfA1 VAL 102 H 0.06 0.59 0.24 -0.55 8.24 8.57 1xkfA1 VAL 102 HA 0.23 0.23 0.76 -0.75 4.13 4.59 1xkfA1 VAL 102 HB 0.06 -0.06 -0.06 -0.04 2.12 2.02 1xkfA1 VAL 102 HG13 0.12 0.05 -0.23 -0.04 0.97 0.87 1xkfA1 VAL 102 HG23 0.06 -0.00 -0.45 -0.04 0.95 0.52 1xkfA1 PRO 103 HA 0.00 0.15 0.71 -0.51 4.44 4.79 1xkfA1 PRO 103 HB2 0.00 -0.01 0.05 -0.04 2.28 2.29 1xkfA1 PRO 103 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1xkfA1 PRO 103 HG2 -0.20 0.13 0.09 -0.04 2.03 2.01 1xkfA1 PRO 103 HG3 -0.08 -0.02 0.00 -0.04 2.03 1.89 1xkfA1 PRO 103 HD2 0.05 0.20 0.22 -0.04 3.68 4.11 1xkfA1 PRO 103 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 1xkfA1 VAL 104 H -0.01 0.75 0.40 -0.55 8.24 8.84 1xkfA1 VAL 104 HA 0.05 0.27 0.94 -0.75 4.13 4.64 1xkfA1 VAL 104 HB -0.02 -0.09 -0.07 -0.04 2.12 1.90 1xkfA1 VAL 104 HG13 -0.00 0.01 -0.33 -0.04 0.97 0.61 1xkfA1 VAL 104 HG23 0.00 0.02 -0.30 -0.04 0.95 0.64 1xkfA1 ILE 105 H 0.03 0.62 0.32 -0.55 8.25 8.68 1xkfA1 ILE 105 HA -0.09 0.37 1.08 -0.75 4.18 4.78 1xkfA1 ILE 105 HB -0.19 -0.06 -0.09 -0.04 1.89 1.52 1xkfA1 ILE 105 HG12 -0.20 -0.01 -0.35 -0.04 1.49 0.88 1xkfA1 ILE 105 HG13 -0.74 0.03 -0.22 -0.04 1.21 0.24 1xkfA1 ILE 105 HG23 -0.19 0.00 -0.30 -0.04 0.93 0.40 1xkfA1 ILE 105 HD13 -0.16 0.03 -0.32 -0.04 0.88 0.39 1xkfA1 SER 106 H -0.09 0.81 0.23 -0.55 8.46 8.86 1xkfA1 SER 106 HA -0.09 -0.03 0.69 -0.75 4.49 4.31 1xkfA1 SER 106 HB2 -0.05 -0.02 -0.14 -0.04 3.95 3.70 1xkfA1 SER 106 HB3 -0.06 0.11 0.02 -0.04 3.93 3.96 1xkfA1 GLU 107 H -0.19 0.13 0.13 -0.55 8.60 8.12 1xkfA1 GLU 107 HA -0.45 0.04 0.35 -0.75 4.29 3.48 1xkfA1 GLU 107 HB2 -0.08 0.18 -0.13 -0.04 2.09 2.02 1xkfA1 GLU 107 HB3 -0.07 0.05 0.21 -0.04 1.99 2.14 1xkfA1 GLU 107 HG2 -0.09 -0.10 -0.06 -0.04 2.34 2.05 1xkfA1 GLU 107 HG3 -0.05 0.05 -0.03 -0.04 2.34 2.28 1xkfA1 HIS 108 H -0.38 -0.02 -0.24 -0.55 8.41 7.23 1xkfA1 HIS 108 HA -0.10 -0.03 0.20 -0.75 4.63 3.95 1xkfA1 HIS 108 HB2 -0.04 0.22 0.07 -0.04 3.26 3.47 1xkfA1 HIS 108 HB3 -0.05 -0.01 0.12 -0.04 3.20 3.22 1xkfA1 HIS 108 HD2 -0.02 0.12 -0.19 -0.04 6.97 6.83 1xkfA1 HIS 108 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1xkfA1 ARG 109 H -0.08 0.32 -0.50 -0.55 8.46 7.66 1xkfA1 ARG 109 HA -0.04 0.28 0.96 -0.75 4.34 4.78 1xkfA1 ARG 109 HB2 -0.05 -0.04 -0.06 -0.04 1.90 1.72 1xkfA1 ARG 109 HB3 -0.04 0.05 0.06 -0.04 1.80 1.82 1xkfA1 ARG 109 HG2 -0.00 0.10 -0.10 -0.04 1.67 1.62 1xkfA1 ARG 109 HG3 -0.00 0.22 -0.11 -0.04 1.67 1.74 1xkfA1 ARG 109 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1xkfA1 ARG 109 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1xkfA1 LEU 110 H -0.07 0.71 0.33 -0.55 8.37 8.79 1xkfA1 LEU 110 HA -0.08 0.08 0.62 -0.75 4.35 4.22 1xkfA1 LEU 110 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.57 1xkfA1 LEU 110 HB3 -0.07 0.01 0.16 -0.04 1.64 1.69 1xkfA1 LEU 110 HG -0.06 -0.06 -0.19 -0.04 1.64 1.29 1xkfA1 LEU 110 HD13 -0.06 0.05 0.09 -0.04 0.93 0.96 1xkfA1 LEU 110 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.64 1xkfA1 VAL 111 H -0.05 0.64 0.47 -0.55 8.24 8.75 1xkfA1 VAL 111 HA -0.04 0.23 1.00 -0.75 4.13 4.57 1xkfA1 VAL 111 HB -0.04 -0.03 0.07 -0.04 2.12 2.09 1xkfA1 VAL 111 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 1xkfA1 VAL 111 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.62 1xkfA1 GLY 112 H -0.04 0.27 0.34 -0.55 8.43 8.45 1xkfA1 GLY 112 HA2 -0.04 0.01 0.48 -0.51 4.01 3.95 1xkfA1 GLY 112 HA3 -0.03 0.13 0.43 -0.51 4.01 4.03 1xkfA1 ILE 113 H -0.03 0.57 0.32 -0.55 8.25 8.56 1xkfA1 ILE 113 HA -0.01 0.19 1.00 -0.75 4.18 4.61 1xkfA1 ILE 113 HB -0.02 0.02 0.09 -0.04 1.89 1.93 1xkfA1 ILE 113 HG12 -0.03 -0.07 -0.39 -0.04 1.49 0.96 1xkfA1 ILE 113 HG13 -0.02 0.06 -0.09 -0.04 1.21 1.12 1xkfA1 ILE 113 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 1xkfA1 ILE 113 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1xkfA1 VAL 114 H 0.01 0.71 0.28 -0.55 8.24 8.70 1xkfA1 VAL 114 HA -0.02 0.19 0.99 -0.75 4.13 4.53 1xkfA1 VAL 114 HB 0.00 0.01 0.01 -0.04 2.12 2.10 1xkfA1 VAL 114 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.69 1xkfA1 VAL 114 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 1xkfA1 THR 115 H -0.00 0.18 0.18 -0.55 8.28 8.09 1xkfA1 THR 115 HA 0.02 0.39 1.18 -0.75 4.39 5.22 1xkfA1 THR 115 HB 0.02 0.01 0.22 -0.04 4.32 4.54 1xkfA1 THR 115 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 1xkfA1 GLU 116 H 0.02 0.58 0.34 -0.55 8.60 8.99 1xkfA1 GLU 116 HA 0.01 0.08 0.43 -0.75 4.29 4.06 1xkfA1 GLU 116 HB2 0.01 0.07 0.22 -0.04 2.09 2.35 1xkfA1 GLU 116 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 1xkfA1 GLU 116 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1xkfA1 GLU 116 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1xkfA1 ALA 117 H 0.02 0.10 -0.06 -0.55 8.40 7.92 1xkfA1 ALA 117 HA 0.03 0.11 0.43 -0.75 4.34 4.15 1xkfA1 ALA 117 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 1xkfA1 ASP 118 H 0.03 -0.01 -0.41 -0.55 8.40 7.46 1xkfA1 ASP 118 HA 0.14 0.11 0.39 -0.75 4.63 4.51 1xkfA1 ASP 118 HB2 -0.00 0.08 0.19 -0.04 2.71 2.93 1xkfA1 ASP 118 HB3 -0.05 0.23 0.00 -0.04 2.70 2.84 1xkfA1 ILE 119 H 0.02 0.34 -0.21 -0.55 8.25 7.85 1xkfA1 ILE 119 HA 0.02 0.05 0.33 -0.75 4.18 3.83 1xkfA1 ILE 119 HB 0.02 0.13 0.12 -0.04 1.89 2.12 1xkfA1 ILE 119 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.32 1xkfA1 ILE 119 HG13 -0.00 0.17 0.01 -0.04 1.21 1.35 1xkfA1 ILE 119 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1xkfA1 ILE 119 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.70 1xkfA1 ALA 120 H 0.04 0.40 -0.15 -0.55 8.40 8.14 1xkfA1 ALA 120 HA 0.03 -0.00 0.39 -0.75 4.34 4.01 1xkfA1 ALA 120 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1xkfA1 ARG 121 H 0.07 0.49 -0.17 -0.55 8.46 8.30 1xkfA1 ARG 121 HA -0.00 0.09 0.56 -0.75 4.34 4.24 1xkfA1 ARG 121 HB2 -0.05 -0.04 0.13 -0.04 1.90 1.90 1xkfA1 ARG 121 HB3 0.01 -0.07 0.10 -0.04 1.80 1.79 1xkfA1 ARG 121 HG2 0.16 0.15 0.20 -0.04 1.67 2.14 1xkfA1 ARG 121 HG3 -0.03 0.02 -0.09 -0.04 1.67 1.52 1xkfA1 ARG 121 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1xkfA1 ARG 121 HD3 0.05 -0.05 -0.13 -0.04 3.22 3.05 1xkfA1 HIS 122 H 0.17 0.29 -0.42 -0.55 8.41 7.91 1xkfA1 HIS 122 HA 0.00 0.14 0.80 -0.75 4.63 4.82 1xkfA1 HIS 122 HB2 0.00 0.04 0.10 -0.04 3.26 3.36 1xkfA1 HIS 122 HB3 0.00 -0.11 0.06 -0.04 3.20 3.11 1xkfA1 HIS 122 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.91 1xkfA1 HIS 122 HE1 -0.00 -0.09 0.03 -0.04 7.75 7.65 1xkfA1 LEU 123 H 0.06 0.27 -0.22 -0.55 8.37 7.94 1xkfA1 LEU 123 HA 0.04 0.04 0.61 -0.75 4.35 4.29 1xkfA1 LEU 123 HB2 0.03 0.17 0.16 -0.04 1.64 1.96 1xkfA1 LEU 123 HB3 0.02 -0.10 -0.01 -0.04 1.64 1.51 1xkfA1 LEU 123 HG 0.04 0.16 -0.01 -0.04 1.64 1.79 1xkfA1 LEU 123 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1xkfA1 LEU 123 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 1xkfA1 PRO 124 HA -0.00 0.16 0.25 -0.51 4.44 4.33 1xkfA1 PRO 124 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 1xkfA1 PRO 124 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1xkfA1 PRO 124 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1xkfA1 PRO 124 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1xkfA1 PRO 124 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 1xkfA1 PRO 124 HD3 0.02 0.21 0.20 -0.04 3.65 4.04