============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 6 1.040 4.121 8.334 3.769 -99.200 -91.000 TRP6 6 1.020 6.208 9.493 3.550 -99.200 -91.000 HIS 7 0.900 10.012 4.452 0.525 -99.200 -91.000 HIS 9 0.900 1.924 8.563 -2.950 -99.200 -91.000 HIS 17 0.900 14.769 19.405 -4.573 -99.200 -91.000 HIS 20 0.900 19.662 21.524 -2.017 -99.200 -91.000 PHE 27 1.000 26.283 27.447 6.596 -99.200 -91.000 TYR 46 0.840 20.151 18.058 12.729 -99.200 -91.000 TYR 55 0.840 10.480 8.299 3.388 -99.200 -91.000 TYR 64 0.840 9.105 13.255 4.114 -99.200 -91.000 TYR 65 0.840 6.542 17.829 0.986 -99.200 -91.000 HIS 66 0.900 2.525 20.251 10.310 -99.200 -91.000 TYR 73 0.840 7.577 28.588 12.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sb0A16 GLY 1 HA2 -0.12 -0.00 0.19 -0.51 4.01 3.57 1sb0A16 GLY 1 HA3 -0.16 -0.04 0.15 -0.51 4.01 3.46 1sb0A16 VAL 2 H -0.25 0.17 -0.00 -0.55 8.24 7.61 1sb0A16 VAL 2 HA -1.09 0.05 0.46 -0.75 4.13 2.80 1sb0A16 VAL 2 HB -0.25 0.02 0.11 -0.04 2.12 1.96 1sb0A16 VAL 2 HG13 -0.34 -0.00 -0.04 -0.04 0.97 0.54 1sb0A16 VAL 2 HG23 -0.15 0.01 0.06 -0.04 0.95 0.84 1sb0A16 ARG 3 H -0.10 0.63 0.10 -0.55 8.46 8.53 1sb0A16 ARG 3 HA -0.06 0.05 0.16 -0.75 4.34 3.73 1sb0A16 ARG 3 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.89 1sb0A16 ARG 3 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 1sb0A16 ARG 3 HG2 0.16 -0.17 0.09 -0.04 1.67 1.71 1sb0A16 ARG 3 HG3 0.03 0.06 -0.11 -0.04 1.67 1.61 1sb0A16 ARG 3 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 1sb0A16 ARG 3 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 1sb0A16 LYS 4 H -0.11 0.06 -0.24 -0.55 8.42 7.57 1sb0A16 LYS 4 HA -0.16 0.21 0.85 -0.75 4.32 4.47 1sb0A16 LYS 4 HB2 -1.28 -0.12 0.01 -0.04 1.87 0.44 1sb0A16 LYS 4 HB3 -0.95 -0.13 0.01 -0.04 1.79 0.69 1sb0A16 LYS 4 HG2 -0.25 -0.07 -0.13 -0.04 1.46 0.97 1sb0A16 LYS 4 HG3 -0.60 0.19 0.01 -0.04 1.46 1.01 1sb0A16 LYS 4 HD2 0.14 -0.11 0.03 -0.04 1.69 1.72 1sb0A16 LYS 4 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.59 1sb0A16 LYS 4 HE2 0.07 -0.09 -0.01 -0.04 2.99 2.92 1sb0A16 LYS 4 HE3 0.21 0.26 -0.14 -0.04 2.99 3.28 1sb0A16 GLY 5 H -0.06 0.25 0.14 -0.55 8.43 8.21 1sb0A16 GLY 5 HA2 -0.07 0.14 0.42 -0.51 4.01 3.98 1sb0A16 GLY 5 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 1sb0A16 TRP 6 H -0.04 0.13 -0.25 -0.55 7.97 7.26 1sb0A16 TRP 6 HA -0.29 0.13 0.45 -0.75 4.62 4.14 1sb0A16 TRP 6 HB2 0.11 -0.04 0.12 -0.04 3.23 3.38 1sb0A16 TRP 6 HB3 0.06 0.01 0.07 -0.04 3.23 3.33 1sb0A16 TRP 6 HD1 -0.04 0.07 -0.19 -0.04 7.22 7.01 1sb0A16 TRP 6 HE1 -0.12 0.58 0.01 -0.04 10.20 10.63 1sb0A16 TRP 6 HE3 -0.21 -0.10 -0.15 -0.04 7.59 7.08 1sb0A16 TRP 6 HZ2 -0.49 0.41 0.10 -0.04 7.44 7.42 1sb0A16 TRP 6 HZ3 -1.17 0.00 -0.04 -0.04 7.13 5.89 1sb0A16 TRP 6 HH2 -2.24 0.01 0.01 -0.04 7.19 4.93 1sb0A16 HIS 7 H -0.47 0.48 -0.60 -0.55 8.41 7.27 1sb0A16 HIS 7 HA -0.59 0.08 0.32 -0.75 4.63 3.68 1sb0A16 HIS 7 HB2 -0.46 -0.12 0.11 -0.04 3.26 2.74 1sb0A16 HIS 7 HB3 -0.25 0.07 0.06 -0.04 3.20 3.04 1sb0A16 HIS 7 HD2 -0.06 -0.02 -0.35 -0.04 6.97 6.49 1sb0A16 HIS 7 HE1 -0.24 0.06 0.03 -0.04 7.75 7.55 1sb0A16 GLU 8 H -0.14 0.27 -0.28 -0.55 8.60 7.91 1sb0A16 GLU 8 HA 0.02 0.02 0.22 -0.75 4.29 3.79 1sb0A16 GLU 8 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.04 1sb0A16 GLU 8 HB3 -0.11 0.03 0.09 -0.04 1.99 1.95 1sb0A16 GLU 8 HG2 -0.60 0.06 0.04 -0.04 2.34 1.79 1sb0A16 GLU 8 HG3 -0.33 -0.01 -0.22 -0.04 2.34 1.74 1sb0A16 HIS 9 H -0.20 0.37 -0.55 -0.55 8.41 7.48 1sb0A16 HIS 9 HA 0.11 0.06 0.59 -0.75 4.63 4.64 1sb0A16 HIS 9 HB2 0.26 0.08 0.11 -0.04 3.26 3.67 1sb0A16 HIS 9 HB3 0.15 -0.05 0.05 -0.04 3.20 3.31 1sb0A16 HIS 9 HD2 0.08 0.04 -0.13 -0.04 6.97 6.92 1sb0A16 HIS 9 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.77 1sb0A16 VAL 10 H 0.19 0.38 -0.07 -0.55 8.24 8.20 1sb0A16 VAL 10 HA 0.25 0.02 0.81 -0.75 4.13 4.45 1sb0A16 VAL 10 HB 0.18 0.02 0.17 -0.04 2.12 2.45 1sb0A16 VAL 10 HG13 0.31 0.00 -0.08 -0.04 0.97 1.16 1sb0A16 VAL 10 HG23 0.44 -0.01 -0.06 -0.04 0.95 1.28 1sb0A16 THR 11 H 0.15 0.21 0.03 -0.55 8.28 8.13 1sb0A16 THR 11 HA 0.10 0.17 0.35 -0.75 4.39 4.25 1sb0A16 THR 11 HB 0.07 -0.12 0.12 -0.04 4.32 4.35 1sb0A16 THR 11 HG23 0.09 0.08 0.04 -0.04 1.22 1.39 1sb0A16 GLN 12 H 0.06 0.19 0.16 -0.55 8.47 8.32 1sb0A16 GLN 12 HA -0.02 0.16 0.43 -0.75 4.36 4.17 1sb0A16 GLN 12 HB2 0.02 -0.05 0.14 -0.04 2.15 2.21 1sb0A16 GLN 12 HB3 -0.00 0.07 0.05 -0.04 2.02 2.09 1sb0A16 GLN 12 HG2 0.05 -0.03 0.11 -0.04 2.40 2.49 1sb0A16 GLN 12 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1sb0A16 GLN 12 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 1sb0A16 GLN 12 HE22 -0.11 0.06 -0.00 -0.04 7.69 7.60 1sb0A16 ASP 13 H 0.04 0.09 -0.06 -0.55 8.40 7.93 1sb0A16 ASP 13 HA 0.04 0.11 0.48 -0.75 4.63 4.50 1sb0A16 ASP 13 HB2 0.03 0.06 -0.01 -0.04 2.71 2.76 1sb0A16 ASP 13 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1sb0A16 LEU 14 H 0.10 0.03 -0.34 -0.55 8.37 7.62 1sb0A16 LEU 14 HA 0.18 0.06 0.40 -0.75 4.35 4.24 1sb0A16 LEU 14 HB2 0.16 -0.00 0.11 -0.04 1.64 1.86 1sb0A16 LEU 14 HB3 0.18 0.06 0.09 -0.04 1.64 1.93 1sb0A16 LEU 14 HG 0.24 0.03 -0.16 -0.04 1.64 1.71 1sb0A16 LEU 14 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 1sb0A16 LEU 14 HD23 0.26 0.02 0.04 -0.04 0.89 1.16 1sb0A16 ARG 15 H 0.13 0.71 -0.14 -0.55 8.46 8.60 1sb0A16 ARG 15 HA 0.23 -0.00 0.39 -0.75 4.34 4.20 1sb0A16 ARG 15 HB2 0.15 -0.02 0.03 -0.04 1.90 2.02 1sb0A16 ARG 15 HB3 0.26 0.03 0.04 -0.04 1.80 2.09 1sb0A16 ARG 15 HG2 0.01 0.09 0.20 -0.04 1.67 1.94 1sb0A16 ARG 15 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.61 1sb0A16 ARG 15 HD2 -0.42 0.09 -0.07 -0.04 3.22 2.78 1sb0A16 ARG 15 HD3 -0.25 -0.07 -0.01 -0.04 3.22 2.84 1sb0A16 SER 16 H 0.08 0.56 -0.26 -0.55 8.46 8.29 1sb0A16 SER 16 HA 0.07 0.01 0.49 -0.75 4.49 4.31 1sb0A16 SER 16 HB2 0.06 0.10 0.19 -0.04 3.95 4.26 1sb0A16 SER 16 HB3 0.05 -0.05 0.04 -0.04 3.93 3.93 1sb0A16 HIS 17 H 0.17 0.63 -0.06 -0.55 8.41 8.59 1sb0A16 HIS 17 HA -0.04 -0.01 0.44 -0.75 4.63 4.27 1sb0A16 HIS 17 HB2 -0.01 0.01 0.12 -0.04 3.26 3.34 1sb0A16 HIS 17 HB3 0.04 0.10 0.18 -0.04 3.20 3.47 1sb0A16 HIS 17 HD2 -0.27 -0.06 0.11 -0.04 6.97 6.71 1sb0A16 HIS 17 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1sb0A16 LEU 18 H 0.11 0.67 -0.12 -0.55 8.37 8.49 1sb0A16 LEU 18 HA -0.06 -0.00 0.51 -0.75 4.35 4.04 1sb0A16 LEU 18 HB2 0.07 0.09 0.16 -0.04 1.64 1.92 1sb0A16 LEU 18 HB3 -0.13 -0.02 0.00 -0.04 1.64 1.46 1sb0A16 LEU 18 HG -0.01 0.04 -0.02 -0.04 1.64 1.62 1sb0A16 LEU 18 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 1sb0A16 LEU 18 HD23 -0.27 -0.01 -0.02 -0.04 0.89 0.55 1sb0A16 VAL 19 H 0.09 0.75 -0.04 -0.55 8.24 8.49 1sb0A16 VAL 19 HA 0.05 -0.01 0.43 -0.75 4.13 3.85 1sb0A16 VAL 19 HB 0.09 0.14 0.23 -0.04 2.12 2.53 1sb0A16 VAL 19 HG13 0.07 -0.04 -0.13 -0.04 0.97 0.83 1sb0A16 VAL 19 HG23 0.05 0.04 -0.04 -0.04 0.95 0.95 1sb0A16 HIS 20 H 0.20 0.66 -0.16 -0.55 8.41 8.57 1sb0A16 HIS 20 HA 0.07 -0.03 0.44 -0.75 4.63 4.34 1sb0A16 HIS 20 HB2 0.09 -0.03 0.11 -0.04 3.26 3.39 1sb0A16 HIS 20 HB3 0.18 0.15 0.24 -0.04 3.20 3.73 1sb0A16 HIS 20 HD2 0.04 -0.02 0.01 -0.04 6.97 6.96 1sb0A16 HIS 20 HE1 0.08 -0.00 -0.05 -0.04 7.75 7.74 1sb0A16 LYS 21 H 0.22 0.67 -0.04 -0.55 8.42 8.72 1sb0A16 LYS 21 HA 0.14 -0.05 0.38 -0.75 4.32 4.04 1sb0A16 LYS 21 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 1sb0A16 LYS 21 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1sb0A16 LYS 21 HG2 -0.09 0.17 0.05 -0.04 1.46 1.54 1sb0A16 LYS 21 HG3 -0.10 -0.06 0.00 -0.04 1.46 1.26 1sb0A16 LYS 21 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1sb0A16 LYS 21 HD3 0.19 -0.03 0.00 -0.04 1.68 1.80 1sb0A16 LYS 21 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1sb0A16 LYS 21 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.81 1sb0A16 LEU 22 H 0.04 0.64 -0.19 -0.55 8.37 8.32 1sb0A16 LEU 22 HA 0.03 -0.03 0.45 -0.75 4.35 4.05 1sb0A16 LEU 22 HB2 0.05 0.12 0.20 -0.04 1.64 1.97 1sb0A16 LEU 22 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 1sb0A16 LEU 22 HG -0.01 0.15 -0.02 -0.04 1.64 1.73 1sb0A16 LEU 22 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1sb0A16 LEU 22 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1sb0A16 VAL 23 H 0.05 0.58 -0.04 -0.55 8.24 8.28 1sb0A16 VAL 23 HA 0.08 -0.02 0.36 -0.75 4.13 3.80 1sb0A16 VAL 23 HB -0.04 0.07 0.16 -0.04 2.12 2.27 1sb0A16 VAL 23 HG13 0.07 -0.00 -0.08 -0.04 0.97 0.92 1sb0A16 VAL 23 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 1sb0A16 GLN 24 H -0.07 0.65 -0.10 -0.55 8.47 8.40 1sb0A16 GLN 24 HA -0.10 -0.05 0.15 -0.75 4.36 3.60 1sb0A16 GLN 24 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 1sb0A16 GLN 24 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.86 1sb0A16 GLN 24 HG2 -0.40 0.21 -0.08 -0.04 2.40 2.09 1sb0A16 GLN 24 HG3 -0.05 -0.05 -0.05 -0.04 2.39 2.20 1sb0A16 GLN 24 HE21 -1.28 0.02 -0.02 -0.04 6.97 5.65 1sb0A16 GLN 24 HE22 -0.27 -0.05 0.01 -0.04 7.69 7.34 1sb0A16 ALA 25 H 0.01 0.70 -0.13 -0.55 8.40 8.43 1sb0A16 ALA 25 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 1sb0A16 ALA 25 HB3 0.02 -0.02 0.08 -0.04 1.41 1.44 1sb0A16 ILE 26 H 0.05 0.63 -0.13 -0.55 8.25 8.25 1sb0A16 ILE 26 HA 0.04 -0.01 0.61 -0.75 4.18 4.07 1sb0A16 ILE 26 HB 0.09 0.11 0.13 -0.04 1.89 2.17 1sb0A16 ILE 26 HG12 0.05 -0.06 0.02 -0.04 1.49 1.45 1sb0A16 ILE 26 HG13 0.07 0.07 0.04 -0.04 1.21 1.36 1sb0A16 ILE 26 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.79 1sb0A16 ILE 26 HD13 0.16 -0.05 -0.10 -0.04 0.88 0.85 1sb0A16 PHE 27 H 0.09 0.65 -0.19 -0.55 8.34 8.34 1sb0A16 PHE 27 HA -0.02 0.06 0.59 -0.75 4.62 4.49 1sb0A16 PHE 27 HB2 -0.03 0.07 -0.22 -0.04 3.15 2.92 1sb0A16 PHE 27 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.92 1sb0A16 PHE 27 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.17 1sb0A16 PHE 27 HE2 -0.02 -0.09 -0.04 -0.04 7.38 7.19 1sb0A16 PHE 27 HZ -0.01 -0.09 -0.02 -0.04 7.32 7.15 1sb0A16 PRO 28 HA -0.18 -0.06 0.42 -0.51 4.44 4.11 1sb0A16 PRO 28 HB2 -0.26 -0.04 0.03 -0.04 2.28 1.97 1sb0A16 PRO 28 HB3 -0.14 -0.03 0.03 -0.04 2.02 1.84 1sb0A16 PRO 28 HG2 -0.12 -0.04 0.05 -0.04 2.03 1.89 1sb0A16 PRO 28 HG3 -0.10 0.11 0.07 -0.04 2.03 2.08 1sb0A16 PRO 28 HD2 -0.25 0.01 0.16 -0.04 3.68 3.55 1sb0A16 PRO 28 HD3 -0.08 0.28 0.05 -0.04 3.65 3.86 1sb0A16 THR 29 H -0.18 0.04 0.12 -0.55 8.28 7.71 1sb0A16 THR 29 HA -0.13 0.12 0.32 -0.75 4.39 3.95 1sb0A16 THR 29 HB -0.04 -0.07 -0.18 -0.04 4.32 3.99 1sb0A16 THR 29 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.10 1sb0A16 PRO 30 HA -0.08 0.10 0.36 -0.51 4.44 4.31 1sb0A16 PRO 30 HB2 0.01 -0.08 0.06 -0.04 2.28 2.24 1sb0A16 PRO 30 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1sb0A16 PRO 30 HG2 0.11 -0.02 0.07 -0.04 2.03 2.15 1sb0A16 PRO 30 HG3 -0.05 0.11 0.09 -0.04 2.03 2.13 1sb0A16 PRO 30 HD2 0.05 -0.02 0.19 -0.04 3.68 3.85 1sb0A16 PRO 30 HD3 -0.25 0.39 0.25 -0.04 3.65 3.99 1sb0A16 ASP 31 H -0.00 0.20 -0.17 -0.55 8.40 7.88 1sb0A16 ASP 31 HA -0.00 0.23 0.46 -0.75 4.63 4.57 1sb0A16 ASP 31 HB2 0.00 0.20 -0.16 -0.04 2.71 2.71 1sb0A16 ASP 31 HB3 0.01 -0.15 -0.04 -0.04 2.70 2.48 1sb0A16 PRO 32 HA 0.03 0.11 0.42 -0.51 4.44 4.49 1sb0A16 PRO 32 HB2 0.02 -0.00 0.08 -0.04 2.28 2.34 1sb0A16 PRO 32 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 1sb0A16 PRO 32 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 1sb0A16 PRO 32 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 1sb0A16 PRO 32 HD2 0.02 0.11 0.21 -0.04 3.68 3.97 1sb0A16 PRO 32 HD3 0.02 0.24 0.11 -0.04 3.65 3.98 1sb0A16 ALA 33 H 0.02 0.15 -0.24 -0.55 8.40 7.78 1sb0A16 ALA 33 HA 0.02 0.08 0.33 -0.75 4.34 4.02 1sb0A16 ALA 33 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1sb0A16 ALA 34 H 0.02 0.37 -0.46 -0.55 8.40 7.78 1sb0A16 ALA 34 HA 0.03 0.01 0.33 -0.75 4.34 3.95 1sb0A16 ALA 34 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1sb0A16 LEU 35 H 0.03 0.51 -0.37 -0.55 8.37 7.99 1sb0A16 LEU 35 HA 0.04 -0.03 0.33 -0.75 4.35 3.94 1sb0A16 LEU 35 HB2 0.03 0.10 0.07 -0.04 1.64 1.80 1sb0A16 LEU 35 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1sb0A16 LEU 35 HG 0.03 0.03 0.13 -0.04 1.64 1.79 1sb0A16 LEU 35 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 1sb0A16 LEU 35 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 1sb0A16 LYS 36 H 0.02 0.53 -0.40 -0.55 8.42 8.01 1sb0A16 LYS 36 HA 0.02 0.03 0.45 -0.75 4.32 4.06 1sb0A16 LYS 36 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1sb0A16 LYS 36 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 1sb0A16 LYS 36 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1sb0A16 LYS 36 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 1sb0A16 LYS 36 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1sb0A16 LYS 36 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 1sb0A16 LYS 36 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1sb0A16 LYS 36 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1sb0A16 ASP 37 H 0.02 0.63 -0.20 -0.55 8.40 8.30 1sb0A16 ASP 37 HA 0.01 0.10 0.65 -0.75 4.63 4.64 1sb0A16 ASP 37 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 1sb0A16 ASP 37 HB3 0.02 0.06 0.16 -0.04 2.70 2.91 1sb0A16 ARG 38 H 0.01 0.23 0.20 -0.55 8.46 8.34 1sb0A16 ARG 38 HA 0.00 0.08 0.38 -0.75 4.34 4.05 1sb0A16 ARG 38 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1sb0A16 ARG 38 HB3 -0.01 0.06 0.06 -0.04 1.80 1.87 1sb0A16 ARG 38 HG2 0.00 -0.04 0.17 -0.04 1.67 1.76 1sb0A16 ARG 38 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 1sb0A16 ARG 38 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 1sb0A16 ARG 38 HD3 0.00 -0.01 0.10 -0.04 3.22 3.28 1sb0A16 ARG 39 H -0.01 0.07 -0.26 -0.55 8.46 7.71 1sb0A16 ARG 39 HA -0.05 0.07 0.33 -0.75 4.34 3.94 1sb0A16 ARG 39 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.90 1sb0A16 ARG 39 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 1sb0A16 ARG 39 HG2 -0.06 0.00 -0.03 -0.04 1.67 1.55 1sb0A16 ARG 39 HG3 -0.08 0.05 -0.25 -0.04 1.67 1.34 1sb0A16 ARG 39 HD2 -0.15 -0.01 0.11 -0.04 3.22 3.12 1sb0A16 ARG 39 HD3 -0.11 -0.02 0.02 -0.04 3.22 3.07 1sb0A16 MET 40 H 0.01 0.42 -0.17 -0.55 8.47 8.18 1sb0A16 MET 40 HA 0.04 0.12 0.75 -0.75 4.52 4.68 1sb0A16 MET 40 HB2 0.04 0.23 0.11 -0.04 2.15 2.49 1sb0A16 MET 40 HB3 0.06 -0.06 -0.05 -0.04 2.03 1.94 1sb0A16 MET 40 HG2 0.12 -0.05 -0.11 -0.04 2.63 2.55 1sb0A16 MET 40 HG3 0.08 -0.01 -0.24 -0.04 2.56 2.35 1sb0A16 MET 40 HE3 0.22 0.03 -0.00 -0.04 2.10 2.31 1sb0A16 GLU 41 H 0.02 0.63 -0.01 -0.55 8.60 8.69 1sb0A16 GLU 41 HA 0.03 0.01 0.31 -0.75 4.29 3.89 1sb0A16 GLU 41 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 1sb0A16 GLU 41 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.91 1sb0A16 GLU 41 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1sb0A16 GLU 41 HG3 0.02 0.16 -0.33 -0.04 2.34 2.14 1sb0A16 ASN 42 H 0.00 0.59 -0.31 -0.55 8.53 8.27 1sb0A16 ASN 42 HA 0.03 -0.01 0.48 -0.75 4.76 4.51 1sb0A16 ASN 42 HB2 -0.03 0.16 0.07 -0.04 2.88 3.03 1sb0A16 ASN 42 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 1sb0A16 ASN 42 HD21 -0.01 0.53 0.03 -0.04 7.03 7.54 1sb0A16 ASN 42 HD22 -0.01 -0.09 -0.03 -0.04 7.74 7.57 1sb0A16 LEU 43 H 0.02 0.45 -0.17 -0.55 8.37 8.12 1sb0A16 LEU 43 HA 0.08 0.02 0.47 -0.75 4.35 4.17 1sb0A16 LEU 43 HB2 0.06 0.10 0.19 -0.04 1.64 1.95 1sb0A16 LEU 43 HB3 0.08 -0.03 0.02 -0.04 1.64 1.68 1sb0A16 LEU 43 HG -0.06 -0.04 0.02 -0.04 1.64 1.52 1sb0A16 LEU 43 HD13 -0.12 -0.01 0.10 -0.04 0.93 0.85 1sb0A16 LEU 43 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1sb0A16 VAL 44 H 0.06 0.61 -0.07 -0.55 8.24 8.29 1sb0A16 VAL 44 HA 0.07 0.02 0.43 -0.75 4.13 3.89 1sb0A16 VAL 44 HB 0.04 0.09 0.12 -0.04 2.12 2.34 1sb0A16 VAL 44 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1sb0A16 VAL 44 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1sb0A16 ALA 45 H 0.06 0.75 -0.12 -0.55 8.40 8.54 1sb0A16 ALA 45 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 1sb0A16 ALA 45 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 1sb0A16 TYR 46 H 0.16 0.72 -0.01 -0.55 8.29 8.62 1sb0A16 TYR 46 HA 0.01 -0.04 0.44 -0.75 4.56 4.22 1sb0A16 TYR 46 HB2 0.00 0.02 0.14 -0.04 3.06 3.18 1sb0A16 TYR 46 HB3 0.01 0.10 0.21 -0.04 2.98 3.25 1sb0A16 TYR 46 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1sb0A16 TYR 46 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1sb0A16 ALA 47 H 0.15 0.77 -0.16 -0.55 8.40 8.62 1sb0A16 ALA 47 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1sb0A16 ALA 47 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 1sb0A16 LYS 48 H 0.02 0.73 -0.05 -0.55 8.42 8.56 1sb0A16 LYS 48 HA 0.01 -0.04 0.48 -0.75 4.32 4.01 1sb0A16 LYS 48 HB2 0.01 0.14 0.22 -0.04 1.87 2.20 1sb0A16 LYS 48 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.70 1sb0A16 LYS 48 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1sb0A16 LYS 48 HG3 0.03 0.15 0.07 -0.04 1.46 1.67 1sb0A16 LYS 48 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 1sb0A16 LYS 48 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1sb0A16 LYS 48 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 1sb0A16 LYS 48 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1sb0A16 LYS 49 H -0.05 0.75 -0.04 -0.55 8.42 8.52 1sb0A16 LYS 49 HA -0.04 -0.03 0.41 -0.75 4.32 3.90 1sb0A16 LYS 49 HB2 -0.15 0.15 0.23 -0.04 1.87 2.07 1sb0A16 LYS 49 HB3 -0.09 -0.06 0.03 -0.04 1.79 1.63 1sb0A16 LYS 49 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1sb0A16 LYS 49 HG3 -0.02 0.10 0.07 -0.04 1.46 1.57 1sb0A16 LYS 49 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 1sb0A16 LYS 49 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 1sb0A16 LYS 49 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1sb0A16 LYS 49 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1sb0A16 VAL 50 H -0.29 0.81 0.00 -0.55 8.24 8.21 1sb0A16 VAL 50 HA -0.14 -0.02 0.37 -0.75 4.13 3.59 1sb0A16 VAL 50 HB -0.73 0.18 0.14 -0.04 2.12 1.67 1sb0A16 VAL 50 HG13 -0.13 -0.00 -0.03 -0.04 0.97 0.76 1sb0A16 VAL 50 HG23 -0.17 -0.02 0.02 -0.04 0.95 0.74 1sb0A16 GLU 51 H -0.06 0.78 -0.01 -0.55 8.60 8.77 1sb0A16 GLU 51 HA 0.05 -0.04 0.46 -0.75 4.29 4.01 1sb0A16 GLU 51 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 1sb0A16 GLU 51 HB3 0.04 0.11 0.18 -0.04 1.99 2.28 1sb0A16 GLU 51 HG2 0.20 -0.07 0.03 -0.04 2.34 2.46 1sb0A16 GLU 51 HG3 0.11 -0.00 -0.00 -0.04 2.34 2.41 1sb0A16 GLY 52 H 0.02 0.72 -0.16 -0.55 8.43 8.47 1sb0A16 GLY 52 HA2 0.05 -0.06 0.43 -0.51 4.01 3.93 1sb0A16 GLY 52 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 1sb0A16 ASP 53 H 0.02 0.73 0.00 -0.55 8.40 8.60 1sb0A16 ASP 53 HA 0.06 -0.03 0.37 -0.75 4.63 4.27 1sb0A16 ASP 53 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 1sb0A16 ASP 53 HB3 0.00 0.14 0.20 -0.04 2.70 3.00 1sb0A16 MET 54 H 0.09 0.69 -0.10 -0.55 8.47 8.60 1sb0A16 MET 54 HA 0.12 -0.04 0.44 -0.75 4.52 4.28 1sb0A16 MET 54 HB2 0.16 0.12 0.15 -0.04 2.15 2.54 1sb0A16 MET 54 HB3 0.12 -0.10 0.03 -0.04 2.03 2.04 1sb0A16 MET 54 HG2 0.01 0.24 0.02 -0.04 2.63 2.85 1sb0A16 MET 54 HG3 -0.05 -0.05 -0.09 -0.04 2.56 2.33 1sb0A16 MET 54 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 1sb0A16 TYR 55 H 0.39 0.74 -0.05 -0.55 8.29 8.82 1sb0A16 TYR 55 HA 0.35 -0.08 0.41 -0.75 4.56 4.48 1sb0A16 TYR 55 HB2 0.16 0.10 0.13 -0.04 3.06 3.41 1sb0A16 TYR 55 HB3 0.02 0.07 0.14 -0.04 2.98 3.16 1sb0A16 TYR 55 HD2 -0.21 0.03 -0.11 -0.04 7.15 6.81 1sb0A16 TYR 55 HE2 -0.59 -0.05 0.00 -0.04 6.85 6.17 1sb0A16 GLU 56 H 0.23 0.66 -0.08 -0.55 8.60 8.86 1sb0A16 GLU 56 HA 0.15 -0.00 0.43 -0.75 4.29 4.11 1sb0A16 GLU 56 HB2 0.10 0.09 0.10 -0.04 2.09 2.34 1sb0A16 GLU 56 HB3 0.08 -0.06 0.02 -0.04 1.99 1.98 1sb0A16 GLU 56 HG2 0.10 0.16 0.03 -0.04 2.34 2.60 1sb0A16 GLU 56 HG3 0.05 -0.06 -0.04 -0.04 2.34 2.24 1sb0A16 SER 57 H 0.15 0.56 -0.10 -0.55 8.46 8.53 1sb0A16 SER 57 HA 0.09 0.01 0.45 -0.75 4.49 4.28 1sb0A16 SER 57 HB2 0.10 -0.00 0.13 -0.04 3.95 4.14 1sb0A16 SER 57 HB3 0.07 -0.11 0.00 -0.04 3.93 3.86 1sb0A16 ALA 58 H 0.21 0.75 -0.03 -0.55 8.40 8.79 1sb0A16 ALA 58 HA 0.07 -0.11 0.30 -0.75 4.34 3.84 1sb0A16 ALA 58 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1sb0A16 ASN 59 H 0.07 0.12 0.23 -0.55 8.53 8.40 1sb0A16 ASN 59 HA 0.30 0.18 0.61 -0.75 4.76 5.09 1sb0A16 ASN 59 HB2 0.06 -0.03 0.18 -0.04 2.88 3.05 1sb0A16 ASN 59 HB3 0.09 -0.05 0.24 -0.04 2.79 3.03 1sb0A16 ASN 59 HD21 0.10 0.36 0.08 -0.04 7.03 7.53 1sb0A16 ASN 59 HD22 0.08 -0.01 0.02 -0.04 7.74 7.80 1sb0A16 SER 60 H -0.27 0.27 -0.53 -0.55 8.46 7.37 1sb0A16 SER 60 HA -0.36 0.08 0.39 -0.75 4.49 3.85 1sb0A16 SER 60 HB2 -0.07 0.30 0.14 -0.04 3.95 4.28 1sb0A16 SER 60 HB3 -0.16 -0.09 -0.06 -0.04 3.93 3.58 1sb0A16 ARG 61 H -0.57 0.21 0.13 -0.55 8.46 7.68 1sb0A16 ARG 61 HA -1.25 0.16 0.47 -0.75 4.34 2.96 1sb0A16 ARG 61 HB2 0.11 0.07 0.12 -0.04 1.90 2.16 1sb0A16 ARG 61 HB3 -0.05 -0.02 0.11 -0.04 1.80 1.81 1sb0A16 ARG 61 HG2 0.11 0.00 -0.22 -0.04 1.67 1.52 1sb0A16 ARG 61 HG3 0.26 0.03 0.01 -0.04 1.67 1.92 1sb0A16 ARG 61 HD2 0.32 0.02 -0.05 -0.04 3.22 3.47 1sb0A16 ARG 61 HD3 0.08 -0.00 -0.03 -0.04 3.22 3.23 1sb0A16 ASP 62 H -0.21 0.07 -0.15 -0.55 8.40 7.56 1sb0A16 ASP 62 HA -0.04 0.12 0.39 -0.75 4.63 4.34 1sb0A16 ASP 62 HB2 -0.08 0.04 0.08 -0.04 2.71 2.72 1sb0A16 ASP 62 HB3 -0.10 -0.04 0.06 -0.04 2.70 2.58 1sb0A16 GLU 63 H -0.19 0.01 -0.33 -0.55 8.60 7.55 1sb0A16 GLU 63 HA 0.00 0.06 0.40 -0.75 4.29 4.01 1sb0A16 GLU 63 HB2 -0.07 0.01 0.06 -0.04 2.09 2.05 1sb0A16 GLU 63 HB3 -0.15 0.02 0.12 -0.04 1.99 1.93 1sb0A16 GLU 63 HG2 0.00 0.06 -0.17 -0.04 2.34 2.20 1sb0A16 GLU 63 HG3 0.03 0.00 0.02 -0.04 2.34 2.34 1sb0A16 TYR 64 H -0.31 0.56 -0.10 -0.55 8.29 7.88 1sb0A16 TYR 64 HA -0.19 0.04 0.29 -0.75 4.56 3.95 1sb0A16 TYR 64 HB2 -0.92 0.07 0.07 -0.04 3.06 2.25 1sb0A16 TYR 64 HB3 -0.81 0.02 0.21 -0.04 2.98 2.36 1sb0A16 TYR 64 HD2 -0.13 0.01 -0.16 -0.04 7.15 6.83 1sb0A16 TYR 64 HE2 0.11 0.04 -0.05 -0.04 6.85 6.91 1sb0A16 TYR 65 H 0.06 0.64 -0.14 -0.55 8.29 8.30 1sb0A16 TYR 65 HA -0.27 0.02 0.50 -0.75 4.56 4.06 1sb0A16 TYR 65 HB2 -0.08 0.09 0.17 -0.04 3.06 3.19 1sb0A16 TYR 65 HB3 -0.08 -0.01 0.00 -0.04 2.98 2.85 1sb0A16 TYR 65 HD2 -0.04 0.05 0.00 -0.04 7.15 7.13 1sb0A16 TYR 65 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1sb0A16 HIS 66 H 0.09 0.63 -0.03 -0.55 8.41 8.55 1sb0A16 HIS 66 HA -0.03 -0.02 0.37 -0.75 4.63 4.20 1sb0A16 HIS 66 HB2 -0.04 -0.01 0.11 -0.04 3.26 3.28 1sb0A16 HIS 66 HB3 -0.05 0.04 0.24 -0.04 3.20 3.39 1sb0A16 HIS 66 HD2 -0.05 -0.00 -0.10 -0.04 6.97 6.77 1sb0A16 HIS 66 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.59 1sb0A16 LEU 67 H -0.02 0.75 0.06 -0.55 8.37 8.62 1sb0A16 LEU 67 HA -0.25 0.00 0.38 -0.75 4.35 3.73 1sb0A16 LEU 67 HB2 -0.02 0.00 0.06 -0.04 1.64 1.64 1sb0A16 LEU 67 HB3 0.06 -0.03 0.06 -0.04 1.64 1.69 1sb0A16 LEU 67 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 1sb0A16 LEU 67 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.84 1sb0A16 LEU 67 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 1sb0A16 LEU 68 H -0.21 0.45 -0.35 -0.55 8.37 7.70 1sb0A16 LEU 68 HA -0.13 0.02 0.61 -0.75 4.35 4.10 1sb0A16 LEU 68 HB2 -0.39 0.17 0.23 -0.04 1.64 1.61 1sb0A16 LEU 68 HB3 -0.25 -0.06 -0.01 -0.04 1.64 1.28 1sb0A16 LEU 68 HG -0.35 0.02 0.07 -0.04 1.64 1.34 1sb0A16 LEU 68 HD13 -0.94 -0.02 -0.06 -0.04 0.93 -0.12 1sb0A16 LEU 68 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.69 1sb0A16 ALA 69 H -0.18 0.70 0.06 -0.55 8.40 8.44 1sb0A16 ALA 69 HA -0.06 -0.00 0.44 -0.75 4.34 3.97 1sb0A16 ALA 69 HB3 -0.09 0.02 0.13 -0.04 1.41 1.43 1sb0A16 GLU 70 H -0.30 0.73 -0.08 -0.55 8.60 8.40 1sb0A16 GLU 70 HA -0.18 -0.01 0.41 -0.75 4.29 3.76 1sb0A16 GLU 70 HB2 -0.51 0.02 0.05 -0.04 2.09 1.62 1sb0A16 GLU 70 HB3 -0.22 0.06 0.09 -0.04 1.99 1.87 1sb0A16 GLU 70 HG2 -0.05 0.00 -0.11 -0.04 2.34 2.14 1sb0A16 GLU 70 HG3 -0.16 -0.03 0.04 -0.04 2.34 2.14 1sb0A16 LYS 71 H -0.09 0.59 -0.20 -0.55 8.42 8.17 1sb0A16 LYS 71 HA 0.02 -0.03 0.47 -0.75 4.32 4.03 1sb0A16 LYS 71 HB2 -0.02 0.04 0.18 -0.04 1.87 2.02 1sb0A16 LYS 71 HB3 -0.04 0.11 0.28 -0.04 1.79 2.10 1sb0A16 LYS 71 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1sb0A16 LYS 71 HG3 0.05 0.00 -0.15 -0.04 1.46 1.32 1sb0A16 LYS 71 HD2 0.06 -0.06 0.06 -0.04 1.69 1.71 1sb0A16 LYS 71 HD3 0.03 -0.00 0.04 -0.04 1.68 1.70 1sb0A16 LYS 71 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1sb0A16 LYS 71 HE3 0.15 0.00 -0.03 -0.04 2.99 3.08 1sb0A16 ILE 72 H -0.01 0.70 -0.03 -0.55 8.25 8.37 1sb0A16 ILE 72 HA 0.05 0.00 0.41 -0.75 4.18 3.88 1sb0A16 ILE 72 HB 0.03 0.13 0.19 -0.04 1.89 2.20 1sb0A16 ILE 72 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1sb0A16 ILE 72 HG13 -0.01 0.12 0.06 -0.04 1.21 1.33 1sb0A16 ILE 72 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1sb0A16 ILE 72 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 1sb0A16 TYR 73 H 0.13 0.68 -0.11 -0.55 8.29 8.45 1sb0A16 TYR 73 HA -0.01 -0.02 0.37 -0.75 4.56 4.15 1sb0A16 TYR 73 HB2 -0.03 0.09 0.13 -0.04 3.06 3.20 1sb0A16 TYR 73 HB3 -0.03 0.10 0.20 -0.04 2.98 3.21 1sb0A16 TYR 73 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 1sb0A16 TYR 73 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1sb0A16 LYS 74 H 0.17 0.74 -0.10 -0.55 8.42 8.68 1sb0A16 LYS 74 HA 0.12 -0.07 0.44 -0.75 4.32 4.05 1sb0A16 LYS 74 HB2 0.06 0.15 0.21 -0.04 1.87 2.25 1sb0A16 LYS 74 HB3 0.06 -0.07 0.02 -0.04 1.79 1.76 1sb0A16 LYS 74 HG2 0.12 -0.00 0.08 -0.04 1.46 1.63 1sb0A16 LYS 74 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.40 1sb0A16 LYS 74 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1sb0A16 LYS 74 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 1sb0A16 LYS 74 HE2 0.08 -0.03 0.05 -0.04 2.99 3.05 1sb0A16 LYS 74 HE3 0.16 -0.01 -0.01 -0.04 2.99 3.08 1sb0A16 ILE 75 H 0.06 0.73 -0.04 -0.55 8.25 8.45 1sb0A16 ILE 75 HA 0.02 -0.06 0.46 -0.75 4.18 3.85 1sb0A16 ILE 75 HB 0.04 0.14 0.21 -0.04 1.89 2.23 1sb0A16 ILE 75 HG12 0.07 -0.07 0.03 -0.04 1.49 1.48 1sb0A16 ILE 75 HG13 0.07 0.15 0.08 -0.04 1.21 1.48 1sb0A16 ILE 75 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1sb0A16 ILE 75 HD13 0.16 -0.03 -0.06 -0.04 0.88 0.90 1sb0A16 GLN 76 H -0.00 0.69 -0.05 -0.55 8.47 8.57 1sb0A16 GLN 76 HA -0.03 0.02 0.38 -0.75 4.36 3.98 1sb0A16 GLN 76 HB2 -0.09 0.10 0.21 -0.04 2.15 2.33 1sb0A16 GLN 76 HB3 -0.10 -0.08 0.04 -0.04 2.02 1.85 1sb0A16 GLN 76 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 1sb0A16 GLN 76 HG3 -0.03 -0.06 0.02 -0.04 2.39 2.27 1sb0A16 GLN 76 HE21 0.01 0.53 0.22 -0.04 6.97 7.68 1sb0A16 GLN 76 HE22 0.01 -0.05 0.08 -0.04 7.69 7.68 1sb0A16 LYS 77 H -0.11 0.77 0.03 -0.55 8.42 8.56 1sb0A16 LYS 77 HA -0.10 -0.05 0.40 -0.75 4.32 3.82 1sb0A16 LYS 77 HB2 -0.03 0.08 0.18 -0.04 1.87 2.06 1sb0A16 LYS 77 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 1sb0A16 LYS 77 HG2 -0.58 0.16 0.09 -0.04 1.46 1.08 1sb0A16 LYS 77 HG3 -0.31 -0.07 -0.01 -0.04 1.46 1.03 1sb0A16 LYS 77 HD2 -0.30 -0.04 0.01 -0.04 1.69 1.32 1sb0A16 LYS 77 HD3 -0.14 -0.04 0.05 -0.04 1.68 1.51 1sb0A16 LYS 77 HE2 -0.21 -0.02 -0.13 -0.04 2.99 2.59 1sb0A16 LYS 77 HE3 -0.39 0.00 -0.00 -0.04 2.99 2.56 1sb0A16 GLU 78 H -0.01 0.79 0.05 -0.55 8.60 8.89 1sb0A16 GLU 78 HA -0.00 -0.06 0.40 -0.75 4.29 3.87 1sb0A16 GLU 78 HB2 0.01 0.13 0.12 -0.04 2.09 2.30 1sb0A16 GLU 78 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 1sb0A16 GLU 78 HG2 0.03 0.06 0.13 -0.04 2.34 2.52 1sb0A16 GLU 78 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.25 1sb0A16 LEU 79 H -0.02 0.70 -0.06 -0.55 8.37 8.45 1sb0A16 LEU 79 HA -0.02 -0.03 0.30 -0.75 4.35 3.84 1sb0A16 LEU 79 HB2 -0.02 -0.02 0.15 -0.04 1.64 1.71 1sb0A16 LEU 79 HB3 -0.02 0.10 0.13 -0.04 1.64 1.81 1sb0A16 LEU 79 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 1sb0A16 LEU 79 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 1sb0A16 LEU 79 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.78 1sb0A16 GLU 80 H -0.03 0.63 -0.11 -0.55 8.60 8.54 1sb0A16 GLU 80 HA -0.02 -0.00 0.58 -0.75 4.29 4.09 1sb0A16 GLU 80 HB2 -0.04 0.03 0.16 -0.04 2.09 2.20 1sb0A16 GLU 80 HB3 -0.04 0.09 0.24 -0.04 1.99 2.24 1sb0A16 GLU 80 HG2 -0.03 -0.06 -0.17 -0.04 2.34 2.04 1sb0A16 GLU 80 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 1sb0A16 GLU 81 H -0.02 0.79 0.04 -0.55 8.60 8.86 1sb0A16 GLU 81 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 1sb0A16 GLU 81 HB2 -0.01 0.13 0.24 -0.04 2.09 2.40 1sb0A16 GLU 81 HB3 -0.01 -0.16 0.18 -0.04 1.99 1.95 1sb0A16 GLU 81 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1sb0A16 GLU 81 HG3 -0.03 0.14 0.14 -0.04 2.34 2.54 1sb0A16 LYS 82 H -0.01 0.76 0.04 -0.55 8.42 8.66 1sb0A16 LYS 82 HA -0.01 0.07 0.37 -0.75 4.32 3.99 1sb0A16 LYS 82 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.91 1sb0A16 LYS 82 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.74 1sb0A16 LYS 82 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1sb0A16 LYS 82 HG3 -0.01 0.31 0.08 -0.04 1.46 1.79 1sb0A16 LYS 82 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 1sb0A16 LYS 82 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 1sb0A16 LYS 82 HE2 -0.02 -0.01 0.07 -0.04 2.99 2.99 1sb0A16 LYS 82 HE3 -0.02 0.14 0.13 -0.04 2.99 3.20 1sb0A16 ARG 83 H -0.01 0.11 -0.24 -0.55 8.46 7.77 1sb0A16 ARG 83 HA -0.00 0.05 0.33 -0.75 4.34 3.97 1sb0A16 ARG 83 HB2 -0.01 0.00 0.07 -0.04 1.90 1.93 1sb0A16 ARG 83 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 1sb0A16 ARG 83 HG2 -0.00 0.03 -0.18 -0.04 1.67 1.48 1sb0A16 ARG 83 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.64 1sb0A16 ARG 83 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1sb0A16 ARG 83 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1sb0A16 ARG 84 H -0.00 0.43 -0.32 -0.55 8.46 8.01 1sb0A16 ARG 84 HA 0.00 0.08 0.70 -0.75 4.34 4.37 1sb0A16 ARG 84 HB2 0.00 0.11 0.19 -0.04 1.90 2.16 1sb0A16 ARG 84 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1sb0A16 ARG 84 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.60 1sb0A16 ARG 84 HG3 -0.00 -0.05 0.01 -0.04 1.67 1.59 1sb0A16 ARG 84 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1sb0A16 ARG 84 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 1sb0A16 SER 85 H -0.00 0.53 0.16 -0.55 8.46 8.60 1sb0A16 SER 85 HA 0.00 -0.02 0.22 -0.75 4.49 3.94 1sb0A16 SER 85 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 1sb0A16 SER 85 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.86 1sb0A16 ARG 86 H -0.00 0.62 -0.36 -0.55 8.46 8.17 1sb0A16 ARG 86 HA -0.00 0.09 0.74 -0.75 4.34 4.42 1sb0A16 ARG 86 HB2 -0.00 0.10 -0.04 -0.04 1.90 1.91 1sb0A16 ARG 86 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.81 1sb0A16 ARG 86 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.59 1sb0A16 ARG 86 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1sb0A16 ARG 86 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1sb0A16 ARG 86 HD3 -0.01 0.11 -0.24 -0.04 3.22 3.04 1sb0A16 LEU 87 H 0.00 0.59 -0.28 -0.55 8.37 8.14 1sb0A16 LEU 87 HA -0.00 0.04 0.21 -0.75 4.35 3.85 1sb0A16 LEU 87 HB2 0.00 0.20 0.23 -0.04 1.64 2.03 1sb0A16 LEU 87 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 1sb0A16 LEU 87 HG 0.00 -0.06 0.07 -0.04 1.64 1.61 1sb0A16 LEU 87 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 1sb0A16 LEU 87 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89