============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 16 0.900 3.253 -4.790 47.999 -99.200 -91.000 HIS 32 0.900 -6.188 -11.420 29.704 -99.200 -91.000 PHE 48 1.000 4.778 -1.987 27.057 -99.200 -91.000 PHE 51 1.000 2.098 -5.909 22.196 -99.200 -91.000 HIS 54 0.900 0.261 -4.076 11.043 -99.200 -91.000 TYR 55 0.840 -4.323 -10.564 4.409 -99.200 -91.000 TYR 76 0.840 -5.254 -11.323 9.608 -99.200 -91.000 HIS 79 0.900 2.871 -2.733 13.854 -99.200 -91.000 PHE 80 1.000 4.951 -2.539 21.573 -99.200 -91.000 TYR 93 0.840 21.054 8.536 19.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owfB1 MET 1 HA 0.00 -0.14 0.21 -0.75 4.52 3.84 1owfB1 MET 1 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 1owfB1 MET 1 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 1owfB1 MET 1 HG2 0.00 0.11 -0.33 -0.04 2.63 2.37 1owfB1 MET 1 HG3 0.00 -0.09 -0.19 -0.04 2.56 2.23 1owfB1 MET 1 HE3 0.01 0.00 -0.07 -0.04 2.10 2.01 1owfB1 THR 2 H 0.00 0.01 0.10 -0.55 8.28 7.83 1owfB1 THR 2 HA -0.00 0.25 0.61 -0.75 4.39 4.49 1owfB1 THR 2 HB -0.00 -0.05 0.19 -0.04 4.32 4.41 1owfB1 THR 2 HG23 -0.00 0.06 0.03 -0.04 1.22 1.26 1owfB1 LYS 3 H -0.01 0.21 0.17 -0.55 8.42 8.23 1owfB1 LYS 3 HA -0.01 0.16 0.41 -0.75 4.32 4.12 1owfB1 LYS 3 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 1owfB1 LYS 3 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 1owfB1 LYS 3 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.26 1owfB1 LYS 3 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1owfB1 LYS 3 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1owfB1 LYS 3 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 1owfB1 LYS 3 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1owfB1 LYS 3 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 1owfB1 SER 4 H -0.01 0.11 -0.08 -0.55 8.46 7.94 1owfB1 SER 4 HA -0.01 0.12 0.42 -0.75 4.49 4.26 1owfB1 SER 4 HB2 -0.01 0.05 0.03 -0.04 3.95 3.99 1owfB1 SER 4 HB3 -0.01 0.04 0.08 -0.04 3.93 4.01 1owfB1 GLU 5 H -0.00 0.06 -0.37 -0.55 8.60 7.74 1owfB1 GLU 5 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1owfB1 GLU 5 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 1owfB1 GLU 5 HB3 -0.00 0.08 0.04 -0.04 1.99 2.06 1owfB1 GLU 5 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1owfB1 GLU 5 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.22 1owfB1 LEU 6 H -0.01 0.39 -0.36 -0.55 8.37 7.85 1owfB1 LEU 6 HA -0.00 0.06 0.39 -0.75 4.35 4.04 1owfB1 LEU 6 HB2 -0.00 0.07 0.02 -0.04 1.64 1.68 1owfB1 LEU 6 HB3 -0.01 0.17 0.17 -0.04 1.64 1.93 1owfB1 LEU 6 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 1owfB1 LEU 6 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1owfB1 LEU 6 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1owfB1 ILE 7 H -0.01 0.40 -0.17 -0.55 8.25 7.91 1owfB1 ILE 7 HA -0.02 0.04 0.35 -0.75 4.18 3.79 1owfB1 ILE 7 HB -0.01 0.12 0.17 -0.04 1.89 2.13 1owfB1 ILE 7 HG12 -0.02 0.00 0.02 -0.04 1.49 1.45 1owfB1 ILE 7 HG13 -0.02 0.24 0.10 -0.04 1.21 1.49 1owfB1 ILE 7 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.69 1owfB1 ILE 7 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.79 1owfB1 GLU 8 H -0.01 0.46 -0.17 -0.55 8.60 8.33 1owfB1 GLU 8 HA -0.01 -0.01 0.38 -0.75 4.29 3.90 1owfB1 GLU 8 HB2 -0.01 0.09 0.15 -0.04 2.09 2.29 1owfB1 GLU 8 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.92 1owfB1 GLU 8 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1owfB1 GLU 8 HG3 -0.01 0.10 0.08 -0.04 2.34 2.46 1owfB1 ARG 9 H -0.01 0.56 -0.19 -0.55 8.46 8.27 1owfB1 ARG 9 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1owfB1 ARG 9 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 1owfB1 ARG 9 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 1owfB1 ARG 9 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.59 1owfB1 ARG 9 HG3 -0.00 0.38 0.14 -0.04 1.67 2.15 1owfB1 ARG 9 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.13 1owfB1 ARG 9 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1owfB1 LEU 10 H -0.02 0.51 -0.22 -0.55 8.37 8.10 1owfB1 LEU 10 HA -0.02 -0.00 0.44 -0.75 4.35 4.01 1owfB1 LEU 10 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 1owfB1 LEU 10 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.49 1owfB1 LEU 10 HG -0.02 0.17 0.02 -0.04 1.64 1.78 1owfB1 LEU 10 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1owfB1 LEU 10 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1owfB1 ALA 11 H -0.03 0.71 -0.00 -0.55 8.40 8.54 1owfB1 ALA 11 HA -0.05 0.00 0.28 -0.75 4.34 3.82 1owfB1 ALA 11 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.41 1owfB1 THR 12 H -0.02 0.53 -0.24 -0.55 8.28 8.00 1owfB1 THR 12 HA -0.03 -0.05 0.29 -0.75 4.39 3.85 1owfB1 THR 12 HB -0.02 -0.03 0.18 -0.04 4.32 4.41 1owfB1 THR 12 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1owfB1 GLN 13 H -0.02 0.26 -0.00 -0.55 8.47 8.16 1owfB1 GLN 13 HA -0.02 -0.08 0.35 -0.75 4.36 3.86 1owfB1 GLN 13 HB2 -0.03 0.21 0.19 -0.04 2.15 2.47 1owfB1 GLN 13 HB3 -0.02 -0.08 0.11 -0.04 2.02 1.98 1owfB1 GLN 13 HG2 -0.00 -0.08 0.08 -0.04 2.40 2.35 1owfB1 GLN 13 HG3 -0.01 0.07 0.16 -0.04 2.39 2.57 1owfB1 GLN 13 HE21 -0.00 -0.08 -0.09 -0.04 6.97 6.76 1owfB1 GLN 13 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.65 1owfB1 GLN 14 H -0.09 0.21 -0.01 -0.55 8.47 8.04 1owfB1 GLN 14 HA -0.13 0.01 0.63 -0.75 4.36 4.11 1owfB1 GLN 14 HB2 -1.12 -0.13 0.10 -0.04 2.15 0.96 1owfB1 GLN 14 HB3 -0.14 -0.02 0.10 -0.04 2.02 1.93 1owfB1 GLN 14 HG2 -0.13 -0.07 0.05 -0.04 2.40 2.21 1owfB1 GLN 14 HG3 -0.11 0.07 0.13 -0.04 2.39 2.44 1owfB1 GLN 14 HE21 -0.10 -0.02 0.05 -0.04 6.97 6.86 1owfB1 GLN 14 HE22 -0.09 0.43 -0.06 -0.04 7.69 7.92 1owfB1 SER 15 H -0.06 0.25 0.32 -0.55 8.46 8.42 1owfB1 SER 15 HA -0.07 0.22 0.46 -0.75 4.49 4.34 1owfB1 SER 15 HB2 -0.01 -0.08 0.22 -0.04 3.95 4.04 1owfB1 SER 15 HB3 -0.02 0.13 0.18 -0.04 3.93 4.18 1owfB1 HIS 16 H -0.51 0.10 -0.88 -0.55 8.41 6.57 1owfB1 HIS 16 HA -0.00 0.20 0.88 -0.75 4.63 4.95 1owfB1 HIS 16 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.33 1owfB1 HIS 16 HB3 -0.00 -0.01 -0.04 -0.04 3.20 3.11 1owfB1 HIS 16 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 1owfB1 HIS 16 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1owfB1 ILE 17 H -0.18 0.52 -0.01 -0.55 8.25 8.02 1owfB1 ILE 17 HA 0.03 0.15 0.83 -0.75 4.18 4.44 1owfB1 ILE 17 HB -0.10 0.09 0.08 -0.04 1.89 1.91 1owfB1 ILE 17 HG12 0.13 0.06 -0.08 -0.04 1.49 1.56 1owfB1 ILE 17 HG13 0.05 -0.11 -0.36 -0.04 1.21 0.75 1owfB1 ILE 17 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1owfB1 ILE 17 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1owfB1 PRO 18 HA -0.01 0.08 0.40 -0.51 4.44 4.41 1owfB1 PRO 18 HB2 -0.01 -0.21 0.07 -0.04 2.28 2.10 1owfB1 PRO 18 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1owfB1 PRO 18 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1owfB1 PRO 18 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1owfB1 PRO 18 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 1owfB1 PRO 18 HD3 0.02 0.28 0.18 -0.04 3.65 4.09 1owfB1 ALA 19 H -0.02 0.19 0.19 -0.55 8.40 8.22 1owfB1 ALA 19 HA -0.02 0.17 0.43 -0.75 4.34 4.16 1owfB1 ALA 19 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1owfB1 LYS 20 H -0.01 0.12 -0.08 -0.55 8.42 7.90 1owfB1 LYS 20 HA -0.01 0.06 0.35 -0.75 4.32 3.97 1owfB1 LYS 20 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 1owfB1 LYS 20 HB3 -0.01 0.01 0.00 -0.04 1.79 1.75 1owfB1 LYS 20 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1owfB1 LYS 20 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.29 1owfB1 LYS 20 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.67 1owfB1 LYS 20 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1owfB1 LYS 20 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1owfB1 LYS 20 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 1owfB1 THR 21 H -0.01 0.11 -0.50 -0.55 8.28 7.33 1owfB1 THR 21 HA -0.01 0.04 0.40 -0.75 4.39 4.06 1owfB1 THR 21 HB -0.01 0.22 0.05 -0.04 4.32 4.55 1owfB1 THR 21 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 1owfB1 VAL 22 H -0.02 0.57 -0.12 -0.55 8.24 8.12 1owfB1 VAL 22 HA -0.02 0.00 0.37 -0.75 4.13 3.73 1owfB1 VAL 22 HB -0.02 0.11 0.13 -0.04 2.12 2.30 1owfB1 VAL 22 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.82 1owfB1 VAL 22 HG23 -0.04 0.08 -0.09 -0.04 0.95 0.86 1owfB1 GLU 23 H -0.01 0.48 -0.23 -0.55 8.60 8.29 1owfB1 GLU 23 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 1owfB1 GLU 23 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 1owfB1 GLU 23 HB3 -0.01 0.11 0.15 -0.04 1.99 2.20 1owfB1 GLU 23 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.19 1owfB1 GLU 23 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 1owfB1 ASP 24 H -0.01 0.57 -0.07 -0.55 8.40 8.34 1owfB1 ASP 24 HA -0.01 -0.00 0.40 -0.75 4.63 4.27 1owfB1 ASP 24 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 1owfB1 ASP 24 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1owfB1 ALA 25 H -0.01 0.61 -0.19 -0.55 8.40 8.27 1owfB1 ALA 25 HA -0.01 0.01 0.42 -0.75 4.34 4.01 1owfB1 ALA 25 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1owfB1 VAL 26 H -0.02 0.69 -0.04 -0.55 8.24 8.33 1owfB1 VAL 26 HA -0.02 0.01 0.40 -0.75 4.13 3.77 1owfB1 VAL 26 HB -0.02 0.11 0.16 -0.04 2.12 2.34 1owfB1 VAL 26 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1owfB1 VAL 26 HG23 -0.02 0.03 0.03 -0.04 0.95 0.94 1owfB1 LYS 27 H -0.02 0.55 -0.13 -0.55 8.42 8.27 1owfB1 LYS 27 HA -0.02 -0.01 0.44 -0.75 4.32 3.98 1owfB1 LYS 27 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 1owfB1 LYS 27 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1owfB1 LYS 27 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 1owfB1 LYS 27 HG3 -0.01 0.23 0.09 -0.04 1.46 1.72 1owfB1 LYS 27 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1owfB1 LYS 27 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1owfB1 LYS 27 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1owfB1 LYS 27 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1owfB1 GLU 28 H -0.01 0.56 -0.24 -0.55 8.60 8.36 1owfB1 GLU 28 HA -0.01 0.00 0.44 -0.75 4.29 3.97 1owfB1 GLU 28 HB2 -0.01 0.09 0.14 -0.04 2.09 2.26 1owfB1 GLU 28 HB3 -0.01 0.09 0.16 -0.04 1.99 2.20 1owfB1 GLU 28 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.28 1owfB1 GLU 28 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.26 1owfB1 MET 29 H -0.00 0.63 -0.08 -0.55 8.47 8.47 1owfB1 MET 29 HA 0.06 0.02 0.45 -0.75 4.52 4.30 1owfB1 MET 29 HB2 -0.03 0.09 0.17 -0.04 2.15 2.34 1owfB1 MET 29 HB3 -0.04 -0.06 0.02 -0.04 2.03 1.92 1owfB1 MET 29 HG2 0.02 -0.06 0.03 -0.04 2.63 2.58 1owfB1 MET 29 HG3 -0.00 0.36 0.08 -0.04 2.56 2.95 1owfB1 MET 29 HE3 -0.03 -0.01 -0.15 -0.04 2.10 1.87 1owfB1 LEU 30 H -0.03 0.54 -0.12 -0.55 8.37 8.22 1owfB1 LEU 30 HA -0.08 0.01 0.44 -0.75 4.35 3.97 1owfB1 LEU 30 HB2 -0.03 0.14 0.16 -0.04 1.64 1.87 1owfB1 LEU 30 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.53 1owfB1 LEU 30 HG -0.05 0.04 0.07 -0.04 1.64 1.65 1owfB1 LEU 30 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1owfB1 LEU 30 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1owfB1 GLU 31 H -0.01 0.47 -0.23 -0.55 8.60 8.28 1owfB1 GLU 31 HA -0.01 0.01 0.48 -0.75 4.29 4.01 1owfB1 GLU 31 HB2 -0.01 0.00 0.12 -0.04 2.09 2.15 1owfB1 GLU 31 HB3 -0.00 0.14 0.18 -0.04 1.99 2.26 1owfB1 GLU 31 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1owfB1 GLU 31 HG3 -0.00 0.01 -0.26 -0.04 2.34 2.04 1owfB1 HIS 32 H 0.09 0.49 -0.23 -0.55 8.41 8.21 1owfB1 HIS 32 HA -0.03 0.00 0.39 -0.75 4.63 4.24 1owfB1 HIS 32 HB2 -0.03 0.12 0.17 -0.04 3.26 3.47 1owfB1 HIS 32 HB3 -0.04 0.13 0.19 -0.04 3.20 3.43 1owfB1 HIS 32 HD2 -0.02 -0.04 0.08 -0.04 6.97 6.94 1owfB1 HIS 32 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1owfB1 MET 33 H -0.03 0.54 -0.12 -0.55 8.47 8.32 1owfB1 MET 33 HA -0.16 0.02 0.41 -0.75 4.52 4.04 1owfB1 MET 33 HB2 -0.16 0.08 0.16 -0.04 2.15 2.19 1owfB1 MET 33 HB3 -0.30 -0.05 -0.01 -0.04 2.03 1.62 1owfB1 MET 33 HG2 -0.18 -0.06 0.00 -0.04 2.63 2.35 1owfB1 MET 33 HG3 -0.13 0.21 0.07 -0.04 2.56 2.67 1owfB1 MET 33 HE3 -0.28 -0.01 -0.06 -0.04 2.10 1.71 1owfB1 ALA 34 H -0.07 0.64 -0.08 -0.55 8.40 8.34 1owfB1 ALA 34 HA -0.08 0.00 0.41 -0.75 4.34 3.92 1owfB1 ALA 34 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 1owfB1 SER 35 H 0.01 0.77 -0.07 -0.55 8.46 8.62 1owfB1 SER 35 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 1owfB1 SER 35 HB2 0.02 -0.06 0.04 -0.04 3.95 3.90 1owfB1 SER 35 HB3 0.01 -0.01 0.11 -0.04 3.93 4.01 1owfB1 THR 36 H 0.01 0.47 -0.36 -0.55 8.28 7.86 1owfB1 THR 36 HA 0.02 -0.02 0.40 -0.75 4.39 4.04 1owfB1 THR 36 HB -0.06 0.13 0.13 -0.04 4.32 4.48 1owfB1 THR 36 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.97 1owfB1 LEU 37 H -0.03 0.49 -0.14 -0.55 8.37 8.14 1owfB1 LEU 37 HA 0.01 0.20 0.47 -0.75 4.35 4.27 1owfB1 LEU 37 HB2 -0.02 0.10 0.14 -0.04 1.64 1.82 1owfB1 LEU 37 HB3 0.02 -0.07 -0.03 -0.04 1.64 1.52 1owfB1 LEU 37 HG -0.07 0.13 0.03 -0.04 1.64 1.68 1owfB1 LEU 37 HD13 -0.10 -0.04 -0.05 -0.04 0.93 0.70 1owfB1 LEU 37 HD23 0.09 0.06 -0.13 -0.04 0.89 0.86 1owfB1 ALA 38 H -0.00 0.58 -0.06 -0.55 8.40 8.36 1owfB1 ALA 38 HA 0.01 0.01 0.41 -0.75 4.34 4.01 1owfB1 ALA 38 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1owfB1 GLN 39 H -0.00 0.39 -0.54 -0.55 8.47 7.78 1owfB1 GLN 39 HA -0.00 0.04 0.54 -0.75 4.36 4.17 1owfB1 GLN 39 HB2 0.01 0.16 0.16 -0.04 2.15 2.44 1owfB1 GLN 39 HB3 0.00 -0.10 0.11 -0.04 2.02 1.99 1owfB1 GLN 39 HG2 0.00 -0.07 0.03 -0.04 2.40 2.32 1owfB1 GLN 39 HG3 0.01 0.09 0.01 -0.04 2.39 2.45 1owfB1 GLN 39 HE21 0.03 -0.06 -0.08 -0.04 6.97 6.81 1owfB1 GLN 39 HE22 0.02 0.00 -0.12 -0.04 7.69 7.55 1owfB1 GLY 40 H -0.02 0.49 -0.50 -0.55 8.43 7.85 1owfB1 GLY 40 HA2 -0.08 0.00 0.27 -0.51 4.01 3.69 1owfB1 GLY 40 HA3 -0.07 0.03 0.53 -0.51 4.01 3.99 1owfB1 GLU 41 H -0.01 0.51 0.00 -0.55 8.60 8.56 1owfB1 GLU 41 HA 0.00 0.08 0.81 -0.75 4.29 4.44 1owfB1 GLU 41 HB2 0.00 -0.00 -0.04 -0.04 2.09 2.01 1owfB1 GLU 41 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 1owfB1 GLU 41 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1owfB1 GLU 41 HG3 0.01 0.20 0.02 -0.04 2.34 2.53 1owfB1 ARG 42 H 0.03 0.05 0.15 -0.55 8.46 8.14 1owfB1 ARG 42 HA 0.09 0.22 0.75 -0.75 4.34 4.65 1owfB1 ARG 42 HB2 0.05 -0.07 0.07 -0.04 1.90 1.90 1owfB1 ARG 42 HB3 0.09 0.06 0.14 -0.04 1.80 2.05 1owfB1 ARG 42 HG2 0.08 -0.02 0.08 -0.04 1.67 1.77 1owfB1 ARG 42 HG3 0.04 -0.00 0.04 -0.04 1.67 1.71 1owfB1 ARG 42 HD2 0.05 -0.02 0.01 -0.04 3.22 3.21 1owfB1 ARG 42 HD3 0.07 0.00 -0.01 -0.04 3.22 3.24 1owfB1 ILE 43 H 0.17 0.71 0.42 -0.55 8.25 9.00 1owfB1 ILE 43 HA 0.07 0.18 0.92 -0.75 4.18 4.59 1owfB1 ILE 43 HB 0.41 -0.15 0.22 -0.04 1.89 2.33 1owfB1 ILE 43 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.41 1owfB1 ILE 43 HG13 0.03 0.07 -0.37 -0.04 1.21 0.90 1owfB1 ILE 43 HG23 0.15 -0.00 -0.07 -0.04 0.93 0.97 1owfB1 ILE 43 HD13 -0.26 0.03 -0.01 -0.04 0.88 0.59 1owfB1 ALA 44 H 0.08 0.24 0.06 -0.55 8.40 8.23 1owfB1 ALA 44 HA 0.11 0.15 0.98 -0.75 4.34 4.83 1owfB1 ALA 44 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 1owfB1 ILE 45 H 0.18 0.65 0.18 -0.55 8.25 8.71 1owfB1 ILE 45 HA 0.08 0.17 0.97 -0.75 4.18 4.65 1owfB1 ILE 45 HB 0.32 -0.05 0.23 -0.04 1.89 2.35 1owfB1 ILE 45 HG12 0.20 -0.05 -0.11 -0.04 1.49 1.50 1owfB1 ILE 45 HG13 0.08 0.03 -0.03 -0.04 1.21 1.24 1owfB1 ILE 45 HG23 0.06 0.04 -0.03 -0.04 0.93 0.95 1owfB1 ILE 45 HD13 0.03 0.06 -0.15 -0.04 0.88 0.78 1owfB1 ARG 46 H 0.06 0.24 0.09 -0.55 8.46 8.30 1owfB1 ARG 46 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1owfB1 ARG 46 HB2 0.04 0.05 0.14 -0.04 1.90 2.08 1owfB1 ARG 46 HB3 0.03 0.01 0.02 -0.04 1.80 1.83 1owfB1 ARG 46 HG2 0.03 0.05 0.05 -0.04 1.67 1.77 1owfB1 ARG 46 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 1owfB1 ARG 46 HD2 0.02 0.00 0.03 -0.04 3.22 3.22 1owfB1 ARG 46 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.11 1owfB1 GLY 47 H 0.03 0.07 0.19 -0.55 8.43 8.18 1owfB1 GLY 47 HA2 0.03 -0.20 0.38 -0.51 4.01 3.71 1owfB1 GLY 47 HA3 0.07 0.23 0.55 -0.51 4.01 4.35 1owfB1 PHE 48 H 0.18 0.43 -0.41 -0.55 8.34 7.99 1owfB1 PHE 48 HA 0.07 0.19 0.99 -0.75 4.62 5.12 1owfB1 PHE 48 HB2 0.07 0.02 -0.09 -0.04 3.15 3.11 1owfB1 PHE 48 HB3 0.10 0.04 0.10 -0.04 3.06 3.27 1owfB1 PHE 48 HD2 0.19 0.04 -0.09 -0.04 7.28 7.37 1owfB1 PHE 48 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 1owfB1 PHE 48 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 1owfB1 GLY 49 H 0.23 0.66 0.35 -0.55 8.43 9.13 1owfB1 GLY 49 HA2 -0.26 0.05 0.37 -0.51 4.01 3.67 1owfB1 GLY 49 HA3 -0.50 0.15 0.60 -0.51 4.01 3.75 1owfB1 SER 50 H -0.42 0.51 0.31 -0.55 8.46 8.32 1owfB1 SER 50 HA 0.15 0.15 1.03 -0.75 4.49 5.07 1owfB1 SER 50 HB2 0.05 0.18 0.17 -0.04 3.95 4.32 1owfB1 SER 50 HB3 0.01 -0.14 0.02 -0.04 3.93 3.78 1owfB1 PHE 51 H 0.37 0.38 0.40 -0.55 8.34 8.93 1owfB1 PHE 51 HA 0.15 0.36 1.22 -0.75 4.62 5.59 1owfB1 PHE 51 HB2 0.10 -0.07 0.15 -0.04 3.15 3.28 1owfB1 PHE 51 HB3 0.10 0.08 0.06 -0.04 3.06 3.25 1owfB1 PHE 51 HD2 0.15 -0.01 -0.11 -0.04 7.28 7.28 1owfB1 PHE 51 HE2 0.05 0.00 -0.13 -0.04 7.38 7.26 1owfB1 PHE 51 HZ -0.28 0.01 -0.11 -0.04 7.32 6.89 1owfB1 SER 52 H 0.22 0.60 0.41 -0.55 8.46 9.13 1owfB1 SER 52 HA 0.15 0.15 0.70 -0.75 4.49 4.74 1owfB1 SER 52 HB2 0.16 -0.03 0.13 -0.04 3.95 4.17 1owfB1 SER 52 HB3 0.14 0.01 -0.16 -0.04 3.93 3.88 1owfB1 LEU 53 H 0.16 0.20 0.13 -0.55 8.37 8.31 1owfB1 LEU 53 HA 0.20 0.32 1.08 -0.75 4.35 5.19 1owfB1 LEU 53 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 1owfB1 LEU 53 HB3 0.26 -0.01 -0.08 -0.04 1.64 1.77 1owfB1 LEU 53 HG 0.05 -0.03 -0.25 -0.04 1.64 1.38 1owfB1 LEU 53 HD13 -0.06 0.06 -0.07 -0.04 0.93 0.83 1owfB1 LEU 53 HD23 0.12 0.06 -0.31 -0.04 0.89 0.72 1owfB1 HIS 54 H 0.29 0.75 0.31 -0.55 8.41 9.21 1owfB1 HIS 54 HA 0.15 0.12 0.97 -0.75 4.63 5.12 1owfB1 HIS 54 HB2 0.08 0.05 0.06 -0.04 3.26 3.41 1owfB1 HIS 54 HB3 0.02 0.07 -0.01 -0.04 3.20 3.24 1owfB1 HIS 54 HD2 -0.15 0.01 -0.04 -0.04 6.97 6.75 1owfB1 HIS 54 HE1 -0.21 -0.02 -0.13 -0.04 7.75 7.35 1owfB1 TYR 55 H 0.21 0.11 0.16 -0.55 8.29 8.21 1owfB1 TYR 55 HA -0.46 0.21 0.73 -0.75 4.56 4.29 1owfB1 TYR 55 HB2 -0.13 0.00 0.06 -0.04 3.06 2.95 1owfB1 TYR 55 HB3 -0.09 -0.04 0.10 -0.04 2.98 2.90 1owfB1 TYR 55 HD2 -0.69 -0.01 -0.13 -0.04 7.15 6.27 1owfB1 TYR 55 HE2 -0.14 -0.03 -0.08 -0.04 6.85 6.55 1owfB1 ARG 56 H -0.83 0.75 0.36 -0.55 8.46 8.19 1owfB1 ARG 56 HA -0.26 0.09 0.83 -0.75 4.34 4.24 1owfB1 ARG 56 HB2 -0.26 -0.02 0.09 -0.04 1.90 1.66 1owfB1 ARG 56 HB3 -0.18 0.05 -0.01 -0.04 1.80 1.62 1owfB1 ARG 56 HG2 -0.09 0.02 -0.39 -0.04 1.67 1.18 1owfB1 ARG 56 HG3 -0.07 -0.02 -0.14 -0.04 1.67 1.40 1owfB1 ARG 56 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1owfB1 ARG 56 HD3 -0.06 0.05 0.00 -0.04 3.22 3.17 1owfB1 ALA 57 H -0.25 0.10 0.07 -0.55 8.40 7.78 1owfB1 ALA 57 HA -0.30 0.02 0.46 -0.75 4.34 3.77 1owfB1 ALA 57 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1owfB1 PRO 58 HA -0.06 0.24 0.24 -0.51 4.44 4.35 1owfB1 PRO 58 HB2 -0.01 0.04 0.05 -0.04 2.28 2.33 1owfB1 PRO 58 HB3 -0.01 -0.20 0.23 -0.04 2.02 2.00 1owfB1 PRO 58 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1owfB1 PRO 58 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 1owfB1 PRO 58 HD2 0.06 0.05 0.25 -0.04 3.68 3.99 1owfB1 PRO 58 HD3 0.05 0.06 0.26 -0.04 3.65 3.98 1owfB1 ARG 59 H -0.03 0.66 0.37 -0.55 8.46 8.91 1owfB1 ARG 59 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1owfB1 ARG 59 HB2 -0.02 -0.06 0.04 -0.04 1.90 1.82 1owfB1 ARG 59 HB3 -0.04 0.20 -0.31 -0.04 1.80 1.61 1owfB1 ARG 59 HG2 -0.04 0.06 -0.12 -0.04 1.67 1.52 1owfB1 ARG 59 HG3 -0.03 -0.10 -0.42 -0.04 1.67 1.09 1owfB1 ARG 59 HD2 -0.02 -0.01 -0.14 -0.04 3.22 3.01 1owfB1 ARG 59 HD3 -0.04 0.03 -0.12 -0.04 3.22 3.06 1owfB1 THR 60 H -0.01 0.18 0.12 -0.55 8.28 8.03 1owfB1 THR 60 HA -0.01 0.11 0.85 -0.75 4.39 4.59 1owfB1 THR 60 HB -0.01 0.00 0.26 -0.04 4.32 4.53 1owfB1 THR 60 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 1owfB1 GLY 61 H -0.01 0.44 0.26 -0.55 8.43 8.57 1owfB1 GLY 61 HA2 -0.01 0.14 0.70 -0.51 4.01 4.32 1owfB1 GLY 61 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 1owfB1 ARG 62 H -0.01 0.24 0.16 -0.55 8.46 8.30 1owfB1 ARG 62 HA -0.00 0.30 0.76 -0.75 4.34 4.64 1owfB1 ARG 62 HB2 -0.00 -0.07 -0.20 -0.04 1.90 1.58 1owfB1 ARG 62 HB3 -0.00 0.03 -0.26 -0.04 1.80 1.52 1owfB1 ARG 62 HG2 -0.01 -0.06 -0.81 -0.04 1.67 0.75 1owfB1 ARG 62 HG3 -0.00 -0.03 -0.19 -0.04 1.67 1.40 1owfB1 ARG 62 HD2 -0.00 0.21 -0.26 -0.04 3.22 3.12 1owfB1 ARG 62 HD3 -0.00 -0.01 -0.21 -0.04 3.22 2.96 1owfB1 ASN 63 H -0.00 0.63 0.08 -0.55 8.53 8.69 1owfB1 ASN 63 HA -0.00 0.16 0.64 -0.75 4.76 4.81 1owfB1 ASN 63 HB2 -0.00 0.13 0.10 -0.04 2.88 3.06 1owfB1 ASN 63 HB3 -0.00 -0.14 0.26 -0.04 2.79 2.87 1owfB1 ASN 63 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1owfB1 ASN 63 HD22 -0.00 0.07 0.03 -0.04 7.74 7.80 1owfB1 PRO 64 HA -0.00 0.10 0.33 -0.51 4.44 4.36 1owfB1 PRO 64 HB2 -0.00 0.04 0.02 -0.04 2.28 2.31 1owfB1 PRO 64 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1owfB1 PRO 64 HG2 -0.00 -0.00 0.01 -0.04 2.03 1.99 1owfB1 PRO 64 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1owfB1 PRO 64 HD2 -0.00 0.02 0.27 -0.04 3.68 3.93 1owfB1 PRO 64 HD3 -0.00 0.37 0.24 -0.04 3.65 4.22 1owfB1 LYS 65 H -0.00 -0.01 -0.48 -0.55 8.42 7.38 1owfB1 LYS 65 HA -0.00 0.20 0.68 -0.75 4.32 4.45 1owfB1 LYS 65 HB2 -0.00 0.01 0.03 -0.04 1.87 1.87 1owfB1 LYS 65 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 1owfB1 LYS 65 HG2 -0.00 0.02 -0.19 -0.04 1.46 1.25 1owfB1 LYS 65 HG3 -0.00 0.02 0.04 -0.04 1.46 1.49 1owfB1 LYS 65 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1owfB1 LYS 65 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1owfB1 LYS 65 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1owfB1 LYS 65 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1owfB1 THR 66 H -0.00 0.04 -0.01 -0.55 8.28 7.76 1owfB1 THR 66 HA -0.00 0.28 0.94 -0.75 4.39 4.86 1owfB1 THR 66 HB -0.00 0.04 0.11 -0.04 4.32 4.43 1owfB1 THR 66 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11 1owfB1 GLY 67 H -0.00 0.60 0.10 -0.55 8.43 8.58 1owfB1 GLY 67 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 1owfB1 GLY 67 HA3 -0.00 0.13 0.55 -0.51 4.01 4.19 1owfB1 ASP 68 H -0.00 -0.07 -0.32 -0.55 8.40 7.46 1owfB1 ASP 68 HA -0.00 0.07 0.44 -0.75 4.63 4.39 1owfB1 ASP 68 HB2 -0.00 -0.12 0.09 -0.04 2.71 2.64 1owfB1 ASP 68 HB3 -0.00 0.14 0.03 -0.04 2.70 2.83 1owfB1 LYS 69 H -0.00 0.06 0.20 -0.55 8.42 8.12 1owfB1 LYS 69 HA -0.00 0.28 0.57 -0.75 4.32 4.42 1owfB1 LYS 69 HB2 -0.00 -0.07 0.13 -0.04 1.87 1.88 1owfB1 LYS 69 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.69 1owfB1 LYS 69 HG2 -0.00 0.11 0.03 -0.04 1.46 1.56 1owfB1 LYS 69 HG3 -0.00 0.01 0.06 -0.04 1.46 1.50 1owfB1 LYS 69 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1owfB1 LYS 69 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1owfB1 LYS 69 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1owfB1 LYS 69 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1owfB1 VAL 70 H -0.00 0.65 0.11 -0.55 8.24 8.44 1owfB1 VAL 70 HA -0.00 0.08 0.61 -0.75 4.13 4.06 1owfB1 VAL 70 HB -0.00 0.05 -0.29 -0.04 2.12 1.84 1owfB1 VAL 70 HG13 -0.01 0.01 -0.48 -0.04 0.97 0.45 1owfB1 VAL 70 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 1owfB1 GLU 71 H -0.00 0.16 0.08 -0.55 8.60 8.29 1owfB1 GLU 71 HA -0.01 0.15 0.90 -0.75 4.29 4.57 1owfB1 GLU 71 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.18 1owfB1 GLU 71 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.94 1owfB1 GLU 71 HG2 -0.00 -0.04 -0.07 -0.04 2.34 2.19 1owfB1 GLU 71 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.28 1owfB1 LEU 72 H -0.01 0.78 0.44 -0.55 8.37 9.03 1owfB1 LEU 72 HA -0.01 0.11 0.92 -0.75 4.35 4.61 1owfB1 LEU 72 HB2 -0.03 0.00 0.19 -0.04 1.64 1.76 1owfB1 LEU 72 HB3 -0.03 0.09 0.01 -0.04 1.64 1.68 1owfB1 LEU 72 HG -0.01 -0.02 -0.18 -0.04 1.64 1.38 1owfB1 LEU 72 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1owfB1 LEU 72 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.71 1owfB1 GLU 73 H -0.01 0.12 0.16 -0.55 8.60 8.32 1owfB1 GLU 73 HA -0.01 0.05 0.64 -0.75 4.29 4.21 1owfB1 GLU 73 HB2 0.01 0.01 0.17 -0.04 2.09 2.23 1owfB1 GLU 73 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 1owfB1 GLU 73 HG2 -0.00 -0.07 0.13 -0.04 2.34 2.36 1owfB1 GLU 73 HG3 0.00 0.16 -0.04 -0.04 2.34 2.43 1owfB1 GLY 74 H -0.00 0.01 0.20 -0.55 8.43 8.09 1owfB1 GLY 74 HA2 -0.23 0.30 0.36 -0.51 4.01 3.93 1owfB1 GLY 74 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 1owfB1 LYS 75 H -0.48 0.55 0.37 -0.55 8.42 8.31 1owfB1 LYS 75 HA -0.01 0.07 0.57 -0.75 4.32 4.20 1owfB1 LYS 75 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1owfB1 LYS 75 HB3 -0.04 0.12 -0.23 -0.04 1.79 1.60 1owfB1 LYS 75 HG2 -0.14 0.06 -0.09 -0.04 1.46 1.25 1owfB1 LYS 75 HG3 -0.10 -0.03 -0.39 -0.04 1.46 0.90 1owfB1 LYS 75 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.62 1owfB1 LYS 75 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1owfB1 LYS 75 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 1owfB1 LYS 75 HE3 -0.04 -0.02 -0.13 -0.04 2.99 2.76 1owfB1 TYR 76 H 0.16 0.21 0.20 -0.55 8.29 8.30 1owfB1 TYR 76 HA 0.08 0.29 0.99 -0.75 4.56 5.16 1owfB1 TYR 76 HB2 0.08 -0.01 0.05 -0.04 3.06 3.14 1owfB1 TYR 76 HB3 0.09 0.02 -0.07 -0.04 2.98 2.98 1owfB1 TYR 76 HD2 0.14 -0.01 -0.30 -0.04 7.15 6.94 1owfB1 TYR 76 HE2 0.13 -0.01 -0.11 -0.04 6.85 6.82 1owfB1 VAL 77 H 0.21 0.57 0.34 -0.55 8.24 8.80 1owfB1 VAL 77 HA 0.10 0.18 0.88 -0.75 4.13 4.53 1owfB1 VAL 77 HB 0.06 0.04 0.09 -0.04 2.12 2.27 1owfB1 VAL 77 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 1owfB1 VAL 77 HG23 0.09 0.05 -0.08 -0.04 0.95 0.96 1owfB1 PRO 78 HA 0.14 0.25 0.65 -0.51 4.44 4.96 1owfB1 PRO 78 HB2 0.11 -0.02 0.01 -0.04 2.28 2.34 1owfB1 PRO 78 HB3 0.13 0.03 0.08 -0.04 2.02 2.22 1owfB1 PRO 78 HG2 0.05 0.01 0.06 -0.04 2.03 2.12 1owfB1 PRO 78 HG3 0.07 0.06 0.02 -0.04 2.03 2.15 1owfB1 PRO 78 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 1owfB1 PRO 78 HD3 0.08 0.16 0.24 -0.04 3.65 4.08 1owfB1 HIS 79 H 0.16 0.50 0.39 -0.55 8.41 8.92 1owfB1 HIS 79 HA -0.05 0.13 0.76 -0.75 4.63 4.71 1owfB1 HIS 79 HB2 -0.64 0.07 -0.14 -0.04 3.26 2.51 1owfB1 HIS 79 HB3 -0.46 -0.06 -0.07 -0.04 3.20 2.57 1owfB1 HIS 79 HD2 -0.13 0.01 0.04 -0.04 6.97 6.85 1owfB1 HIS 79 HE1 -0.04 -0.05 -0.16 -0.04 7.75 7.47 1owfB1 PHE 80 H -0.49 0.24 0.17 -0.55 8.34 7.71 1owfB1 PHE 80 HA -0.53 0.29 1.06 -0.75 4.62 4.68 1owfB1 PHE 80 HB2 -0.39 -0.02 -0.08 -0.04 3.15 2.62 1owfB1 PHE 80 HB3 -0.33 -0.00 0.07 -0.04 3.06 2.75 1owfB1 PHE 80 HD2 -1.25 0.02 -0.19 -0.04 7.28 5.82 1owfB1 PHE 80 HE2 -0.36 -0.02 -0.22 -0.04 7.38 6.74 1owfB1 PHE 80 HZ -0.97 0.10 -0.17 -0.04 7.32 6.24 1owfB1 LYS 81 H -0.88 0.53 0.26 -0.55 8.42 7.78 1owfB1 LYS 81 HA -0.49 0.24 0.95 -0.75 4.32 4.26 1owfB1 LYS 81 HB2 -0.07 0.02 -0.07 -0.04 1.87 1.70 1owfB1 LYS 81 HB3 -0.24 -0.07 0.17 -0.04 1.79 1.60 1owfB1 LYS 81 HG2 -0.21 0.06 -0.22 -0.04 1.46 1.05 1owfB1 LYS 81 HG3 -0.14 0.05 0.02 -0.04 1.46 1.35 1owfB1 LYS 81 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 1owfB1 LYS 81 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.49 1owfB1 LYS 81 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 1owfB1 LYS 81 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1owfB1 PRO 82 HA -0.70 0.14 0.57 -0.51 4.44 3.94 1owfB1 PRO 82 HB2 -0.20 -0.01 0.03 -0.04 2.28 2.06 1owfB1 PRO 82 HB3 -0.20 0.06 0.03 -0.04 2.02 1.86 1owfB1 PRO 82 HG2 -0.14 0.06 0.04 -0.04 2.03 1.95 1owfB1 PRO 82 HG3 -0.17 0.04 0.01 -0.04 2.03 1.87 1owfB1 PRO 82 HD2 -0.29 0.10 0.19 -0.04 3.68 3.64 1owfB1 PRO 82 HD3 -0.50 0.25 0.06 -0.04 3.65 3.42 1owfB1 GLY 83 H -0.27 0.57 -0.12 -0.55 8.43 8.07 1owfB1 GLY 83 HA2 -0.12 0.17 0.50 -0.51 4.01 4.04 1owfB1 GLY 83 HA3 -0.08 -0.15 0.05 -0.51 4.01 3.33 1owfB1 LYS 84 H -0.04 0.12 0.13 -0.55 8.42 8.07 1owfB1 LYS 84 HA -0.04 0.14 0.34 -0.75 4.32 4.00 1owfB1 LYS 84 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1owfB1 LYS 84 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.82 1owfB1 LYS 84 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 1owfB1 LYS 84 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1owfB1 LYS 84 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1owfB1 LYS 84 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1owfB1 LYS 84 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1owfB1 LYS 84 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1owfB1 GLU 85 H -0.00 0.02 -0.01 -0.55 8.60 8.05 1owfB1 GLU 85 HA 0.00 0.06 0.37 -0.75 4.29 3.97 1owfB1 GLU 85 HB2 0.02 -0.09 0.17 -0.04 2.09 2.15 1owfB1 GLU 85 HB3 0.03 0.30 0.17 -0.04 1.99 2.45 1owfB1 GLU 85 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1owfB1 GLU 85 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1owfB1 LEU 86 H -0.03 0.05 -0.40 -0.55 8.37 7.45 1owfB1 LEU 86 HA -0.01 0.06 0.49 -0.75 4.35 4.14 1owfB1 LEU 86 HB2 -0.12 0.04 0.19 -0.04 1.64 1.71 1owfB1 LEU 86 HB3 -0.15 -0.00 0.10 -0.04 1.64 1.54 1owfB1 LEU 86 HG -0.09 -0.00 -0.20 -0.04 1.64 1.31 1owfB1 LEU 86 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.90 1owfB1 LEU 86 HD23 -0.34 -0.03 0.06 -0.04 0.89 0.54 1owfB1 ARG 87 H -0.07 0.59 -0.12 -0.55 8.46 8.31 1owfB1 ARG 87 HA -0.05 0.01 0.36 -0.75 4.34 3.90 1owfB1 ARG 87 HB2 -0.04 0.02 0.14 -0.04 1.90 1.98 1owfB1 ARG 87 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.66 1owfB1 ARG 87 HG2 -0.09 -0.05 -0.06 -0.04 1.67 1.43 1owfB1 ARG 87 HG3 -0.10 0.16 -0.35 -0.04 1.67 1.34 1owfB1 ARG 87 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1owfB1 ARG 87 HD3 -0.09 0.03 -0.07 -0.04 3.22 3.06 1owfB1 ASP 88 H -0.02 0.57 0.00 -0.55 8.40 8.41 1owfB1 ASP 88 HA 0.00 0.05 0.36 -0.75 4.63 4.29 1owfB1 ASP 88 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 1owfB1 ASP 88 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 1owfB1 ARG 89 H 0.00 0.50 -0.14 -0.55 8.46 8.27 1owfB1 ARG 89 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1owfB1 ARG 89 HB2 0.02 0.07 0.16 -0.04 1.90 2.10 1owfB1 ARG 89 HB3 0.02 -0.06 0.03 -0.04 1.80 1.74 1owfB1 ARG 89 HG2 0.02 -0.05 0.04 -0.04 1.67 1.63 1owfB1 ARG 89 HG3 0.01 0.02 0.11 -0.04 1.67 1.78 1owfB1 ARG 89 HD2 0.03 -0.09 0.01 -0.04 3.22 3.12 1owfB1 ARG 89 HD3 0.03 0.02 -0.05 -0.04 3.22 3.19 1owfB1 ALA 90 H 0.00 0.49 -0.27 -0.55 8.40 8.07 1owfB1 ALA 90 HA 0.02 0.02 0.54 -0.75 4.34 4.16 1owfB1 ALA 90 HB3 0.00 -0.03 0.10 -0.04 1.41 1.45 1owfB1 ASN 91 H 0.02 0.51 -0.13 -0.55 8.53 8.38 1owfB1 ASN 91 HA 0.07 -0.10 0.59 -0.75 4.76 4.57 1owfB1 ASN 91 HB2 0.02 -0.07 0.07 -0.04 2.88 2.85 1owfB1 ASN 91 HB3 0.02 0.09 0.18 -0.04 2.79 3.05 1owfB1 ASN 91 HD21 0.05 0.14 -0.17 -0.04 7.03 7.01 1owfB1 ASN 91 HD22 0.02 -0.08 -0.04 -0.04 7.74 7.60 1owfB1 ILE 92 H 0.13 0.12 0.27 -0.55 8.25 8.22 1owfB1 ILE 92 HA 0.02 0.14 0.45 -0.75 4.18 4.03 1owfB1 ILE 92 HB -0.08 -0.06 0.03 -0.04 1.89 1.74 1owfB1 ILE 92 HG12 0.21 0.04 0.20 -0.04 1.49 1.90 1owfB1 ILE 92 HG13 -0.04 -0.06 0.04 -0.04 1.21 1.11 1owfB1 ILE 92 HG23 0.02 0.04 0.06 -0.04 0.93 1.01 1owfB1 ILE 92 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1owfB1 TYR 93 H 0.46 -0.05 -0.05 -0.55 8.29 8.11 1owfB1 TYR 93 HA -0.00 -0.01 0.34 -0.75 4.56 4.14 1owfB1 TYR 93 HB2 -0.00 0.04 -0.01 -0.04 3.06 3.05 1owfB1 TYR 93 HB3 -0.00 -0.06 0.08 -0.04 2.98 2.96 1owfB1 TYR 93 HD2 -0.00 -0.04 0.07 -0.04 7.15 7.14 1owfB1 TYR 93 HE2 -0.00 0.00 0.02 -0.04 6.85 6.83 1owfB1 GLY 94 H 0.11 -0.01 0.05 -0.55 8.43 8.03 1owfB1 GLY 94 HA2 0.03 0.20 0.27 -0.51 4.01 4.00 1owfB1 GLY 94 HA3 0.04 -0.01 0.20 -0.51 4.01 3.73