============================================================================= 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 12.393 4.710 -4.061 -99.200 -91.000 TRP6 6 1.020 14.707 4.107 -4.099 -99.200 -91.000 HIS 7 0.900 13.500 -3.195 -2.108 -99.200 -91.000 HIS 9 0.900 9.301 -0.261 -10.505 -99.200 -91.000 HIS 17 0.900 25.907 -3.583 -11.591 -99.200 -91.000 HIS 20 0.900 32.133 -3.865 -8.564 -99.200 -91.000 PHE 27 1.000 41.421 1.727 -3.656 -99.200 -91.000 TYR 46 0.840 32.082 5.898 2.825 -99.200 -91.000 TYR 55 0.840 16.302 1.698 -1.286 -99.200 -91.000 TYR 64 0.840 19.449 3.980 -4.877 -99.200 -91.000 TYR 65 0.840 20.297 4.745 -11.061 -99.200 -91.000 HIS 66 0.900 21.130 14.812 -8.360 -99.200 -91.000 TYR 73 0.840 30.465 15.980 -10.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sb0A9 GLY 1 HA2 -0.25 -0.04 0.17 -0.51 4.01 3.38 1sb0A9 GLY 1 HA3 -0.38 0.00 0.18 -0.51 4.01 3.30 1sb0A9 VAL 2 H -0.22 0.14 0.00 -0.55 8.24 7.62 1sb0A9 VAL 2 HA -0.21 0.08 0.35 -0.75 4.13 3.60 1sb0A9 VAL 2 HB -0.02 0.01 0.09 -0.04 2.12 2.16 1sb0A9 VAL 2 HG13 0.12 0.01 -0.07 -0.04 0.97 0.99 1sb0A9 VAL 2 HG23 -0.05 0.00 0.05 -0.04 0.95 0.91 1sb0A9 ARG 3 H -0.36 0.70 0.05 -0.55 8.46 8.30 1sb0A9 ARG 3 HA -0.10 0.09 0.48 -0.75 4.34 4.06 1sb0A9 ARG 3 HB2 -0.08 0.00 -0.01 -0.04 1.90 1.77 1sb0A9 ARG 3 HB3 -0.16 -0.04 -0.08 -0.04 1.80 1.48 1sb0A9 ARG 3 HG2 -0.29 0.03 0.19 -0.04 1.67 1.57 1sb0A9 ARG 3 HG3 -0.07 0.03 -0.02 -0.04 1.67 1.57 1sb0A9 ARG 3 HD2 -0.13 -0.04 -0.02 -0.04 3.22 2.99 1sb0A9 ARG 3 HD3 -0.29 0.01 0.00 -0.04 3.22 2.90 1sb0A9 LYS 4 H -0.18 0.15 0.12 -0.55 8.42 7.95 1sb0A9 LYS 4 HA -0.05 0.18 0.80 -0.75 4.32 4.49 1sb0A9 LYS 4 HB2 -0.92 -0.10 0.07 -0.04 1.87 0.88 1sb0A9 LYS 4 HB3 -0.53 -0.03 0.05 -0.04 1.79 1.24 1sb0A9 LYS 4 HG2 0.00 -0.08 -0.03 -0.04 1.46 1.31 1sb0A9 LYS 4 HG3 -0.18 0.20 0.01 -0.04 1.46 1.45 1sb0A9 LYS 4 HD2 0.24 -0.02 0.05 -0.04 1.69 1.92 1sb0A9 LYS 4 HD3 0.06 -0.05 -0.04 -0.04 1.68 1.62 1sb0A9 LYS 4 HE2 0.12 -0.12 0.01 -0.04 2.99 2.95 1sb0A9 LYS 4 HE3 0.23 0.29 -0.10 -0.04 2.99 3.36 1sb0A9 GLY 5 H 0.04 0.26 0.13 -0.55 8.43 8.30 1sb0A9 GLY 5 HA2 0.04 0.13 0.29 -0.51 4.01 3.97 1sb0A9 GLY 5 HA3 0.11 0.07 0.35 -0.51 4.01 4.03 1sb0A9 TRP 6 H 0.24 0.17 -0.17 -0.55 7.97 7.66 1sb0A9 TRP 6 HA 0.21 0.06 0.31 -0.75 4.62 4.45 1sb0A9 TRP 6 HB2 0.04 -0.06 0.16 -0.04 3.23 3.33 1sb0A9 TRP 6 HB3 0.03 0.02 0.16 -0.04 3.23 3.40 1sb0A9 TRP 6 HD1 -0.00 0.08 0.09 -0.04 7.22 7.34 1sb0A9 TRP 6 HE1 -0.11 0.41 -0.22 -0.04 10.20 10.23 1sb0A9 TRP 6 HE3 -0.08 -0.10 -0.12 -0.04 7.59 7.24 1sb0A9 TRP 6 HZ2 -0.68 0.45 0.06 -0.04 7.44 7.23 1sb0A9 TRP 6 HZ3 -1.07 -0.00 -0.07 -0.04 7.13 5.95 1sb0A9 TRP 6 HH2 -2.09 0.03 -0.03 -0.04 7.19 5.06 1sb0A9 HIS 7 H -0.21 0.57 -0.62 -0.55 8.41 7.61 1sb0A9 HIS 7 HA -0.14 0.11 0.49 -0.75 4.63 4.33 1sb0A9 HIS 7 HB2 -0.33 -0.06 0.16 -0.04 3.26 2.98 1sb0A9 HIS 7 HB3 -0.18 0.02 0.03 -0.04 3.20 3.02 1sb0A9 HIS 7 HD2 -0.70 -0.06 0.05 -0.04 6.97 6.21 1sb0A9 HIS 7 HE1 -0.13 -0.07 -0.09 -0.04 7.75 7.42 1sb0A9 GLU 8 H 0.05 0.59 -0.15 -0.55 8.60 8.55 1sb0A9 GLU 8 HA -0.10 0.01 0.36 -0.75 4.29 3.81 1sb0A9 GLU 8 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 1sb0A9 GLU 8 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 1sb0A9 GLU 8 HG2 -0.51 -0.01 -0.18 -0.04 2.34 1.60 1sb0A9 GLU 8 HG3 -0.13 -0.02 0.06 -0.04 2.34 2.21 1sb0A9 HIS 9 H 0.13 0.34 -0.48 -0.55 8.41 7.86 1sb0A9 HIS 9 HA 0.05 0.11 0.70 -0.75 4.63 4.74 1sb0A9 HIS 9 HB2 0.19 0.06 0.13 -0.04 3.26 3.59 1sb0A9 HIS 9 HB3 0.11 -0.04 0.03 -0.04 3.20 3.26 1sb0A9 HIS 9 HD2 0.13 -0.01 -0.04 -0.04 6.97 7.00 1sb0A9 HIS 9 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 1sb0A9 VAL 10 H 0.16 0.48 0.13 -0.55 8.24 8.46 1sb0A9 VAL 10 HA 0.16 0.04 0.83 -0.75 4.13 4.41 1sb0A9 VAL 10 HB 0.23 0.00 0.10 -0.04 2.12 2.41 1sb0A9 VAL 10 HG13 0.25 -0.01 -0.09 -0.04 0.97 1.08 1sb0A9 VAL 10 HG23 0.50 -0.01 -0.04 -0.04 0.95 1.36 1sb0A9 THR 11 H -0.00 0.21 0.04 -0.55 8.28 7.98 1sb0A9 THR 11 HA -0.32 0.24 0.44 -0.75 4.39 4.00 1sb0A9 THR 11 HB -0.04 -0.12 0.10 -0.04 4.32 4.21 1sb0A9 THR 11 HG23 -0.08 0.07 -0.02 -0.04 1.22 1.15 1sb0A9 GLN 12 H -0.05 0.23 0.16 -0.55 8.47 8.26 1sb0A9 GLN 12 HA 0.03 0.12 0.42 -0.75 4.36 4.17 1sb0A9 GLN 12 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1sb0A9 GLN 12 HB3 0.01 0.03 0.03 -0.04 2.02 2.06 1sb0A9 GLN 12 HG2 0.08 0.03 0.11 -0.04 2.40 2.57 1sb0A9 GLN 12 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1sb0A9 GLN 12 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.92 1sb0A9 GLN 12 HE22 -0.05 0.03 0.01 -0.04 7.69 7.64 1sb0A9 ASP 13 H 0.01 0.09 -0.20 -0.55 8.40 7.76 1sb0A9 ASP 13 HA 0.04 0.09 0.42 -0.75 4.63 4.42 1sb0A9 ASP 13 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 1sb0A9 ASP 13 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 1sb0A9 LEU 14 H 0.08 0.13 -0.23 -0.55 8.37 7.80 1sb0A9 LEU 14 HA 0.20 0.04 0.39 -0.75 4.35 4.22 1sb0A9 LEU 14 HB2 0.15 -0.01 0.12 -0.04 1.64 1.87 1sb0A9 LEU 14 HB3 0.15 0.11 0.11 -0.04 1.64 1.97 1sb0A9 LEU 14 HG 0.24 0.03 -0.20 -0.04 1.64 1.67 1sb0A9 LEU 14 HD13 0.17 -0.02 0.03 -0.04 0.93 1.07 1sb0A9 LEU 14 HD23 0.30 0.00 0.02 -0.04 0.89 1.17 1sb0A9 ARG 15 H 0.13 0.59 -0.17 -0.55 8.46 8.45 1sb0A9 ARG 15 HA 0.26 0.01 0.35 -0.75 4.34 4.21 1sb0A9 ARG 15 HB2 0.08 0.07 0.13 -0.04 1.90 2.14 1sb0A9 ARG 15 HB3 0.15 -0.01 -0.01 -0.04 1.80 1.89 1sb0A9 ARG 15 HG2 0.34 -0.04 -0.05 -0.04 1.67 1.87 1sb0A9 ARG 15 HG3 0.12 0.16 -0.20 -0.04 1.67 1.71 1sb0A9 ARG 15 HD2 -0.25 0.07 -0.07 -0.04 3.22 2.93 1sb0A9 ARG 15 HD3 -0.03 -0.06 -0.08 -0.04 3.22 3.01 1sb0A9 SER 16 H 0.10 0.71 -0.13 -0.55 8.46 8.60 1sb0A9 SER 16 HA 0.09 0.00 0.39 -0.75 4.49 4.22 1sb0A9 SER 16 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 1sb0A9 SER 16 HB3 0.07 0.08 0.15 -0.04 3.93 4.19 1sb0A9 HIS 17 H 0.20 0.64 -0.08 -0.55 8.41 8.62 1sb0A9 HIS 17 HA 0.12 -0.01 0.47 -0.75 4.63 4.46 1sb0A9 HIS 17 HB2 0.08 0.03 0.12 -0.04 3.26 3.45 1sb0A9 HIS 17 HB3 0.08 0.08 0.18 -0.04 3.20 3.49 1sb0A9 HIS 17 HD2 0.12 -0.06 0.08 -0.04 6.97 7.06 1sb0A9 HIS 17 HE1 0.06 0.00 -0.02 -0.04 7.75 7.74 1sb0A9 LEU 18 H 0.13 0.76 -0.08 -0.55 8.37 8.63 1sb0A9 LEU 18 HA -0.09 -0.04 0.38 -0.75 4.35 3.85 1sb0A9 LEU 18 HB2 0.05 0.15 0.17 -0.04 1.64 1.97 1sb0A9 LEU 18 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.43 1sb0A9 LEU 18 HG -0.03 0.06 0.04 -0.04 1.64 1.67 1sb0A9 LEU 18 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1sb0A9 LEU 18 HD23 -0.30 -0.02 -0.02 -0.04 0.89 0.52 1sb0A9 VAL 19 H 0.09 0.69 -0.09 -0.55 8.24 8.38 1sb0A9 VAL 19 HA 0.06 -0.01 0.44 -0.75 4.13 3.87 1sb0A9 VAL 19 HB 0.09 0.13 0.19 -0.04 2.12 2.50 1sb0A9 VAL 19 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.84 1sb0A9 VAL 19 HG23 0.07 0.04 -0.05 -0.04 0.95 0.96 1sb0A9 HIS 20 H 0.21 0.63 -0.11 -0.55 8.41 8.59 1sb0A9 HIS 20 HA 0.06 -0.03 0.48 -0.75 4.63 4.38 1sb0A9 HIS 20 HB2 0.09 -0.02 0.14 -0.04 3.26 3.42 1sb0A9 HIS 20 HB3 0.18 0.17 0.23 -0.04 3.20 3.74 1sb0A9 HIS 20 HD2 0.12 -0.01 -0.00 -0.04 6.97 7.04 1sb0A9 HIS 20 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.73 1sb0A9 LYS 21 H 0.02 0.70 -0.04 -0.55 8.42 8.55 1sb0A9 LYS 21 HA -0.19 -0.05 0.34 -0.75 4.32 3.66 1sb0A9 LYS 21 HB2 -0.10 0.13 0.15 -0.04 1.87 2.00 1sb0A9 LYS 21 HB3 -0.11 -0.05 0.01 -0.04 1.79 1.61 1sb0A9 LYS 21 HG2 -0.22 0.21 -0.10 -0.04 1.46 1.31 1sb0A9 LYS 21 HG3 -0.25 -0.06 -0.05 -0.04 1.46 1.05 1sb0A9 LYS 21 HD2 -0.19 -0.03 -0.03 -0.04 1.69 1.40 1sb0A9 LYS 21 HD3 -0.25 -0.03 -0.04 -0.04 1.68 1.32 1sb0A9 LYS 21 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.85 1sb0A9 LYS 21 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1sb0A9 LEU 22 H 0.00 0.69 -0.16 -0.55 8.37 8.35 1sb0A9 LEU 22 HA 0.01 -0.04 0.46 -0.75 4.35 4.03 1sb0A9 LEU 22 HB2 0.06 0.18 0.23 -0.04 1.64 2.06 1sb0A9 LEU 22 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 1sb0A9 LEU 22 HG -0.02 0.17 -0.02 -0.04 1.64 1.73 1sb0A9 LEU 22 HD13 0.02 -0.03 0.04 -0.04 0.93 0.91 1sb0A9 LEU 22 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1sb0A9 VAL 23 H 0.08 0.54 -0.05 -0.55 8.24 8.26 1sb0A9 VAL 23 HA 0.07 -0.02 0.32 -0.75 4.13 3.74 1sb0A9 VAL 23 HB 0.21 0.05 0.20 -0.04 2.12 2.54 1sb0A9 VAL 23 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.92 1sb0A9 VAL 23 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 1sb0A9 GLN 24 H 0.04 0.62 -0.01 -0.55 8.47 8.57 1sb0A9 GLN 24 HA 0.11 0.08 0.11 -0.75 4.36 3.90 1sb0A9 GLN 24 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 1sb0A9 GLN 24 HB3 0.05 -0.09 0.08 -0.04 2.02 2.02 1sb0A9 GLN 24 HG2 -0.40 0.14 -0.12 -0.04 2.40 1.97 1sb0A9 GLN 24 HG3 -0.12 0.11 -0.00 -0.04 2.39 2.34 1sb0A9 GLN 24 HE21 -0.09 0.04 -0.07 -0.04 6.97 6.82 1sb0A9 GLN 24 HE22 -0.06 -0.04 -0.05 -0.04 7.69 7.50 1sb0A9 ALA 25 H -0.01 0.65 -0.23 -0.55 8.40 8.27 1sb0A9 ALA 25 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1sb0A9 ALA 25 HB3 -0.01 -0.04 0.07 -0.04 1.41 1.39 1sb0A9 ILE 26 H 0.05 0.66 -0.06 -0.55 8.25 8.35 1sb0A9 ILE 26 HA 0.05 -0.03 0.51 -0.75 4.18 3.95 1sb0A9 ILE 26 HB 0.08 0.12 0.13 -0.04 1.89 2.18 1sb0A9 ILE 26 HG12 0.04 -0.09 0.04 -0.04 1.49 1.44 1sb0A9 ILE 26 HG13 0.05 0.05 0.10 -0.04 1.21 1.37 1sb0A9 ILE 26 HG23 0.05 -0.04 -0.12 -0.04 0.93 0.78 1sb0A9 ILE 26 HD13 0.08 -0.04 -0.09 -0.04 0.88 0.78 1sb0A9 PHE 27 H 0.17 0.69 -0.16 -0.55 8.34 8.49 1sb0A9 PHE 27 HA -0.00 0.09 0.66 -0.75 4.62 4.61 1sb0A9 PHE 27 HB2 -0.01 -0.05 -0.26 -0.04 3.15 2.79 1sb0A9 PHE 27 HB3 0.01 -0.01 0.09 -0.04 3.06 3.10 1sb0A9 PHE 27 HD2 0.00 0.02 -0.17 -0.04 7.28 7.09 1sb0A9 PHE 27 HE2 0.00 -0.05 -0.05 -0.04 7.38 7.24 1sb0A9 PHE 27 HZ 0.00 -0.07 -0.04 -0.04 7.32 7.17 1sb0A9 PRO 28 HA 0.07 -0.01 0.42 -0.51 4.44 4.41 1sb0A9 PRO 28 HB2 -0.04 -0.06 0.07 -0.04 2.28 2.20 1sb0A9 PRO 28 HB3 0.00 -0.03 0.03 -0.04 2.02 1.99 1sb0A9 PRO 28 HG2 -0.05 -0.05 0.05 -0.04 2.03 1.94 1sb0A9 PRO 28 HG3 -0.01 0.15 0.07 -0.04 2.03 2.21 1sb0A9 PRO 28 HD2 -0.13 0.00 0.13 -0.04 3.68 3.64 1sb0A9 PRO 28 HD3 0.01 0.28 -0.13 -0.04 3.65 3.76 1sb0A9 THR 29 H 0.14 0.04 0.16 -0.55 8.28 8.06 1sb0A9 THR 29 HA 0.19 0.11 0.38 -0.75 4.39 4.31 1sb0A9 THR 29 HB 0.12 -0.09 -0.15 -0.04 4.32 4.16 1sb0A9 THR 29 HG23 0.20 0.02 -0.04 -0.04 1.22 1.36 1sb0A9 PRO 30 HA 0.03 0.10 0.39 -0.51 4.44 4.45 1sb0A9 PRO 30 HB2 0.05 -0.07 0.06 -0.04 2.28 2.27 1sb0A9 PRO 30 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1sb0A9 PRO 30 HG2 0.08 -0.02 0.09 -0.04 2.03 2.13 1sb0A9 PRO 30 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1sb0A9 PRO 30 HD2 0.12 -0.02 0.21 -0.04 3.68 3.96 1sb0A9 PRO 30 HD3 0.15 0.40 0.29 -0.04 3.65 4.45 1sb0A9 ASP 31 H 0.05 0.22 -0.11 -0.55 8.40 8.02 1sb0A9 ASP 31 HA 0.03 0.22 0.54 -0.75 4.63 4.67 1sb0A9 ASP 31 HB2 0.02 0.19 -0.29 -0.04 2.71 2.59 1sb0A9 ASP 31 HB3 0.02 -0.14 -0.09 -0.04 2.70 2.45 1sb0A9 PRO 32 HA -0.05 0.11 0.46 -0.51 4.44 4.46 1sb0A9 PRO 32 HB2 -0.02 0.00 0.08 -0.04 2.28 2.31 1sb0A9 PRO 32 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 1sb0A9 PRO 32 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 1sb0A9 PRO 32 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 1sb0A9 PRO 32 HD2 0.01 0.11 0.22 -0.04 3.68 3.97 1sb0A9 PRO 32 HD3 0.02 0.22 0.13 -0.04 3.65 3.98 1sb0A9 ALA 33 H 0.00 0.15 -0.22 -0.55 8.40 7.78 1sb0A9 ALA 33 HA -0.00 0.07 0.33 -0.75 4.34 3.99 1sb0A9 ALA 33 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1sb0A9 ALA 34 H 0.02 0.44 -0.58 -0.55 8.40 7.73 1sb0A9 ALA 34 HA 0.02 0.03 0.46 -0.75 4.34 4.10 1sb0A9 ALA 34 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1sb0A9 LEU 35 H 0.00 0.58 -0.24 -0.55 8.37 8.17 1sb0A9 LEU 35 HA 0.00 0.01 0.16 -0.75 4.35 3.76 1sb0A9 LEU 35 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 1sb0A9 LEU 35 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1sb0A9 LEU 35 HG -0.02 0.02 0.15 -0.04 1.64 1.75 1sb0A9 LEU 35 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 1sb0A9 LEU 35 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1sb0A9 LYS 36 H -0.00 0.23 -0.40 -0.55 8.42 7.69 1sb0A9 LYS 36 HA -0.00 0.05 0.40 -0.75 4.32 4.02 1sb0A9 LYS 36 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.86 1sb0A9 LYS 36 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1sb0A9 LYS 36 HG2 0.00 0.25 0.04 -0.04 1.46 1.72 1sb0A9 LYS 36 HG3 0.00 -0.04 -0.20 -0.04 1.46 1.18 1sb0A9 LYS 36 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1sb0A9 LYS 36 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1sb0A9 LYS 36 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1sb0A9 LYS 36 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1sb0A9 ASP 37 H 0.00 0.59 -0.25 -0.55 8.40 8.20 1sb0A9 ASP 37 HA 0.00 -0.00 0.48 -0.75 4.63 4.35 1sb0A9 ASP 37 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 1sb0A9 ASP 37 HB3 0.01 0.11 0.16 -0.04 2.70 2.94 1sb0A9 ARG 38 H -0.00 0.16 0.22 -0.55 8.46 8.29 1sb0A9 ARG 38 HA -0.01 0.14 0.26 -0.75 4.34 3.97 1sb0A9 ARG 38 HB2 -0.00 0.06 0.18 -0.04 1.90 2.09 1sb0A9 ARG 38 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.88 1sb0A9 ARG 38 HG2 -0.00 0.02 0.02 -0.04 1.67 1.66 1sb0A9 ARG 38 HG3 -0.01 0.00 -0.16 -0.04 1.67 1.46 1sb0A9 ARG 38 HD2 -0.01 -0.04 0.08 -0.04 3.22 3.22 1sb0A9 ARG 38 HD3 -0.00 0.03 0.05 -0.04 3.22 3.25 1sb0A9 ARG 39 H -0.02 0.08 -0.12 -0.55 8.46 7.85 1sb0A9 ARG 39 HA -0.06 0.08 0.45 -0.75 4.34 4.06 1sb0A9 ARG 39 HB2 -0.02 0.01 0.10 -0.04 1.90 1.94 1sb0A9 ARG 39 HB3 -0.05 -0.01 0.06 -0.04 1.80 1.76 1sb0A9 ARG 39 HG2 -0.22 0.03 -0.17 -0.04 1.67 1.27 1sb0A9 ARG 39 HG3 -0.08 0.00 0.03 -0.04 1.67 1.58 1sb0A9 ARG 39 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 1sb0A9 ARG 39 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1sb0A9 MET 40 H -0.07 0.06 -0.25 -0.55 8.47 7.66 1sb0A9 MET 40 HA -0.23 0.05 0.35 -0.75 4.52 3.94 1sb0A9 MET 40 HB2 -0.05 -0.05 0.05 -0.04 2.15 2.05 1sb0A9 MET 40 HB3 -0.03 0.22 0.05 -0.04 2.03 2.23 1sb0A9 MET 40 HG2 -0.02 0.02 -0.13 -0.04 2.63 2.46 1sb0A9 MET 40 HG3 -0.08 -0.02 0.02 -0.04 2.56 2.44 1sb0A9 MET 40 HE3 0.15 0.02 -0.06 -0.04 2.10 2.17 1sb0A9 GLU 41 H -0.03 0.77 -0.14 -0.55 8.60 8.65 1sb0A9 GLU 41 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1sb0A9 GLU 41 HB2 -0.01 0.16 -0.00 -0.04 2.09 2.20 1sb0A9 GLU 41 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 1sb0A9 GLU 41 HG2 -0.00 -0.05 -0.17 -0.04 2.34 2.08 1sb0A9 GLU 41 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 1sb0A9 ASN 42 H -0.03 0.61 -0.17 -0.55 8.53 8.39 1sb0A9 ASN 42 HA 0.01 -0.02 0.53 -0.75 4.76 4.52 1sb0A9 ASN 42 HB2 -0.04 0.14 0.23 -0.04 2.88 3.16 1sb0A9 ASN 42 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 1sb0A9 ASN 42 HD21 -0.02 0.58 0.12 -0.04 7.03 7.67 1sb0A9 ASN 42 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.61 1sb0A9 LEU 43 H -0.08 0.59 -0.12 -0.55 8.37 8.22 1sb0A9 LEU 43 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 1sb0A9 LEU 43 HB2 -0.23 0.00 0.09 -0.04 1.64 1.46 1sb0A9 LEU 43 HB3 -0.18 0.11 0.18 -0.04 1.64 1.72 1sb0A9 LEU 43 HG -0.04 -0.04 -0.11 -0.04 1.64 1.42 1sb0A9 LEU 43 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 1sb0A9 LEU 43 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.52 1sb0A9 VAL 44 H -0.01 0.73 -0.06 -0.55 8.24 8.35 1sb0A9 VAL 44 HA 0.05 -0.00 0.49 -0.75 4.13 3.91 1sb0A9 VAL 44 HB 0.00 0.17 0.23 -0.04 2.12 2.48 1sb0A9 VAL 44 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 1sb0A9 VAL 44 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 1sb0A9 ALA 45 H 0.02 0.72 -0.06 -0.55 8.40 8.54 1sb0A9 ALA 45 HA 0.02 -0.04 0.42 -0.75 4.34 3.99 1sb0A9 ALA 45 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1sb0A9 TYR 46 H 0.14 0.74 -0.07 -0.55 8.29 8.54 1sb0A9 TYR 46 HA 0.00 -0.04 0.46 -0.75 4.56 4.23 1sb0A9 TYR 46 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 1sb0A9 TYR 46 HB3 -0.02 0.16 0.20 -0.04 2.98 3.28 1sb0A9 TYR 46 HD2 -0.00 0.04 -0.10 -0.04 7.15 7.04 1sb0A9 TYR 46 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1sb0A9 ALA 47 H 0.17 0.75 -0.09 -0.55 8.40 8.69 1sb0A9 ALA 47 HA 0.06 -0.04 0.40 -0.75 4.34 4.01 1sb0A9 ALA 47 HB3 0.09 0.03 0.17 -0.04 1.41 1.65 1sb0A9 LYS 48 H 0.02 0.74 -0.10 -0.55 8.42 8.53 1sb0A9 LYS 48 HA 0.02 -0.04 0.48 -0.75 4.32 4.04 1sb0A9 LYS 48 HB2 0.00 0.16 0.21 -0.04 1.87 2.19 1sb0A9 LYS 48 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 1sb0A9 LYS 48 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 1sb0A9 LYS 48 HG3 0.03 0.16 0.05 -0.04 1.46 1.65 1sb0A9 LYS 48 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1sb0A9 LYS 48 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 1sb0A9 LYS 48 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1sb0A9 LYS 48 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1sb0A9 LYS 49 H -0.06 0.73 -0.03 -0.55 8.42 8.51 1sb0A9 LYS 49 HA -0.05 -0.03 0.39 -0.75 4.32 3.87 1sb0A9 LYS 49 HB2 -0.07 0.08 0.15 -0.04 1.87 1.99 1sb0A9 LYS 49 HB3 -0.23 0.10 0.21 -0.04 1.79 1.83 1sb0A9 LYS 49 HG2 -0.10 -0.03 -0.10 -0.04 1.46 1.19 1sb0A9 LYS 49 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 1sb0A9 LYS 49 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1sb0A9 LYS 49 HD3 -0.09 0.02 -0.00 -0.04 1.68 1.56 1sb0A9 LYS 49 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1sb0A9 LYS 49 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1sb0A9 VAL 50 H -0.28 0.82 -0.01 -0.55 8.24 8.22 1sb0A9 VAL 50 HA -0.14 -0.04 0.45 -0.75 4.13 3.65 1sb0A9 VAL 50 HB -0.41 0.21 0.12 -0.04 2.12 2.00 1sb0A9 VAL 50 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1sb0A9 VAL 50 HG23 -0.28 -0.02 0.02 -0.04 0.95 0.63 1sb0A9 GLU 51 H -0.02 0.79 -0.04 -0.55 8.60 8.78 1sb0A9 GLU 51 HA 0.07 -0.05 0.39 -0.75 4.29 3.95 1sb0A9 GLU 51 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 1sb0A9 GLU 51 HB3 0.07 0.10 0.19 -0.04 1.99 2.31 1sb0A9 GLU 51 HG2 0.22 -0.07 0.03 -0.04 2.34 2.47 1sb0A9 GLU 51 HG3 0.15 0.04 0.01 -0.04 2.34 2.51 1sb0A9 GLY 52 H 0.05 0.74 -0.15 -0.55 8.43 8.52 1sb0A9 GLY 52 HA2 0.12 -0.04 0.44 -0.51 4.01 4.02 1sb0A9 GLY 52 HA3 0.05 0.08 0.34 -0.51 4.01 3.97 1sb0A9 ASP 53 H 0.03 0.75 0.03 -0.55 8.40 8.66 1sb0A9 ASP 53 HA 0.06 -0.04 0.36 -0.75 4.63 4.26 1sb0A9 ASP 53 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 1sb0A9 ASP 53 HB3 0.00 0.12 0.20 -0.04 2.70 2.98 1sb0A9 MET 54 H 0.09 0.77 -0.09 -0.55 8.47 8.69 1sb0A9 MET 54 HA 0.11 -0.05 0.41 -0.75 4.52 4.23 1sb0A9 MET 54 HB2 0.14 0.14 0.13 -0.04 2.15 2.52 1sb0A9 MET 54 HB3 0.10 -0.09 0.00 -0.04 2.03 2.00 1sb0A9 MET 54 HG2 0.01 0.21 -0.05 -0.04 2.63 2.75 1sb0A9 MET 54 HG3 -0.04 -0.05 -0.11 -0.04 2.56 2.32 1sb0A9 MET 54 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 1sb0A9 TYR 55 H 0.36 0.69 -0.14 -0.55 8.29 8.65 1sb0A9 TYR 55 HA 0.44 -0.08 0.42 -0.75 4.56 4.58 1sb0A9 TYR 55 HB2 0.21 0.09 0.15 -0.04 3.06 3.47 1sb0A9 TYR 55 HB3 0.06 0.07 0.18 -0.04 2.98 3.25 1sb0A9 TYR 55 HD2 -0.12 0.02 -0.16 -0.04 7.15 6.86 1sb0A9 TYR 55 HE2 -0.58 -0.07 0.00 -0.04 6.85 6.16 1sb0A9 GLU 56 H 0.23 0.62 -0.00 -0.55 8.60 8.91 1sb0A9 GLU 56 HA 0.17 -0.01 0.38 -0.75 4.29 4.07 1sb0A9 GLU 56 HB2 0.09 0.06 0.08 -0.04 2.09 2.28 1sb0A9 GLU 56 HB3 0.08 -0.06 0.03 -0.04 1.99 1.99 1sb0A9 GLU 56 HG2 0.10 0.21 -0.03 -0.04 2.34 2.57 1sb0A9 GLU 56 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.26 1sb0A9 SER 57 H 0.13 0.60 -0.17 -0.55 8.46 8.48 1sb0A9 SER 57 HA 0.08 -0.02 0.40 -0.75 4.49 4.19 1sb0A9 SER 57 HB2 0.07 0.04 0.07 -0.04 3.95 4.09 1sb0A9 SER 57 HB3 0.09 0.04 0.14 -0.04 3.93 4.16 1sb0A9 ALA 58 H 0.16 0.73 -0.09 -0.55 8.40 8.65 1sb0A9 ALA 58 HA 0.01 -0.13 0.26 -0.75 4.34 3.73 1sb0A9 ALA 58 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1sb0A9 ASN 59 H 0.01 0.15 0.28 -0.55 8.53 8.43 1sb0A9 ASN 59 HA 0.16 0.14 0.50 -0.75 4.76 4.80 1sb0A9 ASN 59 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 1sb0A9 ASN 59 HB3 0.03 0.10 0.19 -0.04 2.79 3.07 1sb0A9 ASN 59 HD21 -0.08 -0.01 -0.23 -0.04 7.03 6.67 1sb0A9 ASN 59 HD22 -0.09 -0.04 -0.01 -0.04 7.74 7.56 1sb0A9 SER 60 H -0.35 0.10 -0.19 -0.55 8.46 7.47 1sb0A9 SER 60 HA -1.02 0.15 0.71 -0.75 4.49 3.57 1sb0A9 SER 60 HB2 -0.24 -0.09 -0.03 -0.04 3.95 3.56 1sb0A9 SER 60 HB3 -0.24 -0.03 0.10 -0.04 3.93 3.72 1sb0A9 ARG 61 H -0.80 0.22 0.14 -0.55 8.46 7.47 1sb0A9 ARG 61 HA -0.98 0.13 0.30 -0.75 4.34 3.04 1sb0A9 ARG 61 HB2 0.05 0.06 0.14 -0.04 1.90 2.10 1sb0A9 ARG 61 HB3 -0.10 -0.02 0.12 -0.04 1.80 1.76 1sb0A9 ARG 61 HG2 0.16 0.01 -0.20 -0.04 1.67 1.60 1sb0A9 ARG 61 HG3 0.33 0.02 0.01 -0.04 1.67 1.99 1sb0A9 ARG 61 HD2 0.29 0.02 -0.04 -0.04 3.22 3.45 1sb0A9 ARG 61 HD3 0.09 -0.00 -0.02 -0.04 3.22 3.24 1sb0A9 ASP 62 H -0.21 0.09 -0.18 -0.55 8.40 7.55 1sb0A9 ASP 62 HA -0.03 0.10 0.45 -0.75 4.63 4.40 1sb0A9 ASP 62 HB2 -0.08 0.07 -0.00 -0.04 2.71 2.66 1sb0A9 ASP 62 HB3 -0.09 0.05 0.08 -0.04 2.70 2.69 1sb0A9 GLU 63 H -0.22 0.17 -0.26 -0.55 8.60 7.74 1sb0A9 GLU 63 HA -0.01 0.06 0.43 -0.75 4.29 4.02 1sb0A9 GLU 63 HB2 -0.11 -0.01 0.12 -0.04 2.09 2.05 1sb0A9 GLU 63 HB3 -0.18 -0.02 0.17 -0.04 1.99 1.91 1sb0A9 GLU 63 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1sb0A9 GLU 63 HG3 -0.01 0.05 -0.12 -0.04 2.34 2.22 1sb0A9 TYR 64 H -0.30 0.50 -0.08 -0.55 8.29 7.87 1sb0A9 TYR 64 HA -0.15 0.06 0.30 -0.75 4.56 4.02 1sb0A9 TYR 64 HB2 -0.79 0.05 -0.01 -0.04 3.06 2.27 1sb0A9 TYR 64 HB3 -0.60 0.03 0.13 -0.04 2.98 2.50 1sb0A9 TYR 64 HD2 -0.00 0.02 -0.16 -0.04 7.15 6.96 1sb0A9 TYR 64 HE2 0.17 0.04 -0.07 -0.04 6.85 6.95 1sb0A9 TYR 65 H 0.17 0.65 -0.10 -0.55 8.29 8.47 1sb0A9 TYR 65 HA -0.19 0.02 0.49 -0.75 4.56 4.13 1sb0A9 TYR 65 HB2 -0.03 0.08 0.18 -0.04 3.06 3.25 1sb0A9 TYR 65 HB3 -0.03 -0.01 0.00 -0.04 2.98 2.90 1sb0A9 TYR 65 HD2 0.03 0.05 0.00 -0.04 7.15 7.18 1sb0A9 TYR 65 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 1sb0A9 HIS 66 H 0.14 0.58 -0.09 -0.55 8.41 8.50 1sb0A9 HIS 66 HA 0.01 -0.02 0.37 -0.75 4.63 4.23 1sb0A9 HIS 66 HB2 -0.02 0.01 0.13 -0.04 3.26 3.35 1sb0A9 HIS 66 HB3 -0.04 0.03 0.26 -0.04 3.20 3.41 1sb0A9 HIS 66 HD2 -0.04 0.00 -0.10 -0.04 6.97 6.79 1sb0A9 HIS 66 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 1sb0A9 LEU 67 H 0.05 0.76 0.08 -0.55 8.37 8.71 1sb0A9 LEU 67 HA -0.16 -0.00 0.40 -0.75 4.35 3.83 1sb0A9 LEU 67 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1sb0A9 LEU 67 HB3 0.06 -0.03 0.08 -0.04 1.64 1.70 1sb0A9 LEU 67 HG 0.04 0.08 -0.04 -0.04 1.64 1.68 1sb0A9 LEU 67 HD13 0.00 0.04 -0.01 -0.04 0.93 0.93 1sb0A9 LEU 67 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1sb0A9 LEU 68 H -0.16 0.50 -0.29 -0.55 8.37 7.87 1sb0A9 LEU 68 HA -0.11 0.01 0.57 -0.75 4.35 4.07 1sb0A9 LEU 68 HB2 -0.36 0.17 0.21 -0.04 1.64 1.62 1sb0A9 LEU 68 HB3 -0.24 -0.05 -0.01 -0.04 1.64 1.30 1sb0A9 LEU 68 HG -0.30 -0.01 0.03 -0.04 1.64 1.32 1sb0A9 LEU 68 HD13 -0.97 -0.01 -0.08 -0.04 0.93 -0.17 1sb0A9 LEU 68 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1sb0A9 ALA 69 H -0.12 0.73 0.05 -0.55 8.40 8.51 1sb0A9 ALA 69 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 1sb0A9 ALA 69 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1sb0A9 GLU 70 H -0.23 0.74 -0.08 -0.55 8.60 8.48 1sb0A9 GLU 70 HA -0.18 -0.02 0.41 -0.75 4.29 3.75 1sb0A9 GLU 70 HB2 -0.47 0.02 0.07 -0.04 2.09 1.66 1sb0A9 GLU 70 HB3 -0.21 0.09 0.13 -0.04 1.99 1.96 1sb0A9 GLU 70 HG2 -0.13 -0.02 -0.03 -0.04 2.34 2.12 1sb0A9 GLU 70 HG3 -0.13 -0.00 -0.16 -0.04 2.34 2.01 1sb0A9 LYS 71 H -0.08 0.65 -0.14 -0.55 8.42 8.30 1sb0A9 LYS 71 HA -0.00 -0.04 0.45 -0.75 4.32 3.98 1sb0A9 LYS 71 HB2 -0.02 0.04 0.17 -0.04 1.87 2.03 1sb0A9 LYS 71 HB3 -0.02 0.11 0.24 -0.04 1.79 2.08 1sb0A9 LYS 71 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1sb0A9 LYS 71 HG3 0.07 -0.00 -0.12 -0.04 1.46 1.37 1sb0A9 LYS 71 HD2 0.05 -0.06 0.10 -0.04 1.69 1.74 1sb0A9 LYS 71 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 1sb0A9 LYS 71 HE2 0.09 -0.00 -0.00 -0.04 2.99 3.04 1sb0A9 LYS 71 HE3 0.20 0.00 -0.01 -0.04 2.99 3.14 1sb0A9 ILE 72 H -0.00 0.69 -0.07 -0.55 8.25 8.32 1sb0A9 ILE 72 HA 0.04 -0.01 0.44 -0.75 4.18 3.90 1sb0A9 ILE 72 HB 0.02 0.14 0.17 -0.04 1.89 2.18 1sb0A9 ILE 72 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 1sb0A9 ILE 72 HG13 -0.02 0.14 0.03 -0.04 1.21 1.32 1sb0A9 ILE 72 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.72 1sb0A9 ILE 72 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.69 1sb0A9 TYR 73 H 0.13 0.70 -0.08 -0.55 8.29 8.49 1sb0A9 TYR 73 HA -0.02 -0.02 0.37 -0.75 4.56 4.14 1sb0A9 TYR 73 HB2 -0.05 0.14 0.14 -0.04 3.06 3.25 1sb0A9 TYR 73 HB3 -0.04 0.08 0.20 -0.04 2.98 3.19 1sb0A9 TYR 73 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.97 1sb0A9 TYR 73 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1sb0A9 LYS 74 H 0.07 0.75 -0.06 -0.55 8.42 8.62 1sb0A9 LYS 74 HA 0.07 -0.06 0.49 -0.75 4.32 4.08 1sb0A9 LYS 74 HB2 0.02 0.14 0.22 -0.04 1.87 2.21 1sb0A9 LYS 74 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 1sb0A9 LYS 74 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 1sb0A9 LYS 74 HG3 -0.07 0.12 0.07 -0.04 1.46 1.53 1sb0A9 LYS 74 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1sb0A9 LYS 74 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1sb0A9 LYS 74 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1sb0A9 LYS 74 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.92 1sb0A9 ILE 75 H 0.05 0.75 0.03 -0.55 8.25 8.54 1sb0A9 ILE 75 HA 0.02 -0.07 0.41 -0.75 4.18 3.78 1sb0A9 ILE 75 HB 0.04 0.11 0.22 -0.04 1.89 2.22 1sb0A9 ILE 75 HG12 0.03 -0.08 0.05 -0.04 1.49 1.45 1sb0A9 ILE 75 HG13 0.06 0.14 0.11 -0.04 1.21 1.49 1sb0A9 ILE 75 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1sb0A9 ILE 75 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 1sb0A9 GLN 76 H 0.05 0.76 -0.06 -0.55 8.47 8.67 1sb0A9 GLN 76 HA 0.02 0.02 0.45 -0.75 4.36 4.09 1sb0A9 GLN 76 HB2 0.02 0.12 0.17 -0.04 2.15 2.41 1sb0A9 GLN 76 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.91 1sb0A9 GLN 76 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 1sb0A9 GLN 76 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.28 1sb0A9 GLN 76 HE21 0.01 0.62 0.27 -0.04 6.97 7.83 1sb0A9 GLN 76 HE22 -0.01 -0.09 0.07 -0.04 7.69 7.63 1sb0A9 LYS 77 H 0.08 0.74 0.03 -0.55 8.42 8.72 1sb0A9 LYS 77 HA 0.03 -0.04 0.39 -0.75 4.32 3.95 1sb0A9 LYS 77 HB2 0.11 0.10 0.26 -0.04 1.87 2.30 1sb0A9 LYS 77 HB3 0.07 -0.07 0.03 -0.04 1.79 1.78 1sb0A9 LYS 77 HG2 0.11 0.04 0.10 -0.04 1.46 1.67 1sb0A9 LYS 77 HG3 0.32 -0.06 -0.01 -0.04 1.46 1.68 1sb0A9 LYS 77 HD2 0.10 -0.03 0.01 -0.04 1.69 1.73 1sb0A9 LYS 77 HD3 0.10 -0.03 0.01 -0.04 1.68 1.72 1sb0A9 LYS 77 HE2 0.03 -0.01 0.07 -0.04 2.99 3.04 1sb0A9 LYS 77 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1sb0A9 GLU 78 H 0.04 0.80 0.07 -0.55 8.60 8.96 1sb0A9 GLU 78 HA 0.02 -0.04 0.40 -0.75 4.29 3.92 1sb0A9 GLU 78 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 1sb0A9 GLU 78 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1sb0A9 GLU 78 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 1sb0A9 GLU 78 HG3 0.03 0.08 0.12 -0.04 2.34 2.53 1sb0A9 LEU 79 H 0.02 0.73 -0.07 -0.55 8.37 8.50 1sb0A9 LEU 79 HA 0.01 -0.03 0.39 -0.75 4.35 3.96 1sb0A9 LEU 79 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 1sb0A9 LEU 79 HB3 0.01 0.14 0.16 -0.04 1.64 1.90 1sb0A9 LEU 79 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 1sb0A9 LEU 79 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 1sb0A9 LEU 79 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 1sb0A9 GLU 80 H 0.01 0.80 0.05 -0.55 8.60 8.91 1sb0A9 GLU 80 HA -0.00 -0.03 0.45 -0.75 4.29 3.95 1sb0A9 GLU 80 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 1sb0A9 GLU 80 HB3 0.00 0.16 0.25 -0.04 1.99 2.36 1sb0A9 GLU 80 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 1sb0A9 GLU 80 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.27 1sb0A9 GLU 81 H 0.01 0.49 -0.21 -0.55 8.60 8.34 1sb0A9 GLU 81 HA 0.00 -0.02 0.44 -0.75 4.29 3.96 1sb0A9 GLU 81 HB2 0.01 0.20 0.15 -0.04 2.09 2.41 1sb0A9 GLU 81 HB3 0.01 -0.07 0.07 -0.04 1.99 1.95 1sb0A9 GLU 81 HG2 0.01 0.21 0.12 -0.04 2.34 2.64 1sb0A9 GLU 81 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1sb0A9 LYS 82 H 0.00 0.33 -0.26 -0.55 8.42 7.94 1sb0A9 LYS 82 HA 0.00 0.02 0.48 -0.75 4.32 4.07 1sb0A9 LYS 82 HB2 0.00 0.10 0.16 -0.04 1.87 2.10 1sb0A9 LYS 82 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1sb0A9 LYS 82 HG2 0.00 0.24 0.17 -0.04 1.46 1.83 1sb0A9 LYS 82 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 1sb0A9 LYS 82 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1sb0A9 LYS 82 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.55 1sb0A9 LYS 82 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 1sb0A9 LYS 82 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 1sb0A9 ARG 83 H 0.00 0.68 0.02 -0.55 8.46 8.60 1sb0A9 ARG 83 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 1sb0A9 ARG 83 HB2 -0.01 0.10 0.20 -0.04 1.90 2.15 1sb0A9 ARG 83 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 1sb0A9 ARG 83 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 1sb0A9 ARG 83 HG3 0.00 0.05 -0.00 -0.04 1.67 1.68 1sb0A9 ARG 83 HD2 -0.00 -0.01 -0.21 -0.04 3.22 2.95 1sb0A9 ARG 83 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1sb0A9 ARG 84 H -0.00 0.68 -0.11 -0.55 8.46 8.47 1sb0A9 ARG 84 HA -0.01 -0.02 0.52 -0.75 4.34 4.07 1sb0A9 ARG 84 HB2 -0.00 0.13 0.19 -0.04 1.90 2.17 1sb0A9 ARG 84 HB3 -0.00 -0.09 0.04 -0.04 1.80 1.70 1sb0A9 ARG 84 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.59 1sb0A9 ARG 84 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 1sb0A9 ARG 84 HD2 -0.00 0.01 -0.14 -0.04 3.22 3.05 1sb0A9 ARG 84 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.11 1sb0A9 SER 85 H -0.00 0.58 -0.16 -0.55 8.46 8.33 1sb0A9 SER 85 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 1sb0A9 SER 85 HB2 0.00 0.04 0.26 -0.04 3.95 4.22 1sb0A9 SER 85 HB3 0.00 -0.11 0.21 -0.04 3.93 3.98 1sb0A9 ARG 86 H -0.00 0.61 -0.52 -0.55 8.46 7.99 1sb0A9 ARG 86 HA -0.00 0.06 0.45 -0.75 4.34 4.10 1sb0A9 ARG 86 HB2 -0.00 -0.13 0.16 -0.04 1.90 1.89 1sb0A9 ARG 86 HB3 -0.00 0.17 0.11 -0.04 1.80 2.04 1sb0A9 ARG 86 HG2 -0.01 0.21 0.17 -0.04 1.67 2.00 1sb0A9 ARG 86 HG3 -0.00 -0.04 0.14 -0.04 1.67 1.73 1sb0A9 ARG 86 HD2 -0.00 -0.07 0.13 -0.04 3.22 3.24 1sb0A9 ARG 86 HD3 -0.01 -0.03 0.09 -0.04 3.22 3.23 1sb0A9 LEU 87 H 0.00 0.75 -0.06 -0.55 8.37 8.51 1sb0A9 LEU 87 HA -0.00 0.16 0.59 -0.75 4.35 4.35 1sb0A9 LEU 87 HB2 -0.00 0.05 -0.03 -0.04 1.64 1.62 1sb0A9 LEU 87 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 1sb0A9 LEU 87 HG -0.00 -0.01 -0.52 -0.04 1.64 1.06 1sb0A9 LEU 87 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1sb0A9 LEU 87 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.80