============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 -7.839 46.614 24.711 -99.200 -91.000 TRP 12 1.040 2.205 37.198 18.721 -99.200 -91.000 TRP6 12 1.020 1.437 36.566 20.874 -99.200 -91.000 PHE 20 1.000 5.960 42.143 27.289 -99.200 -91.000 TYR 21 0.840 3.167 38.972 24.859 -99.200 -91.000 TRP 24 1.040 -0.572 44.442 26.409 -99.200 -91.000 TRP6 24 1.020 -2.473 43.270 25.603 -99.200 -91.000 PHE 30 1.000 -8.151 42.297 26.872 -99.200 -91.000 PHE 38 1.000 -2.670 38.342 18.828 -99.200 -91.000 PHE 40 1.000 2.732 38.005 13.260 -99.200 -91.000 HIS 45 0.900 7.778 36.559 16.883 -99.200 -91.000 PHE 55 1.000 -2.493 30.215 27.653 -99.200 -91.000 HIS 66 0.900 -1.038 28.428 11.967 -99.200 -91.000 TYR 83 0.840 -7.718 29.801 27.382 -99.200 -91.000 TYR 84 0.840 -6.295 35.050 21.271 -99.200 -91.000 HIS 91 0.900 9.709 32.371 19.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9uB1 MET 0 HA -0.00 -0.04 0.12 -0.75 4.52 3.84 1x9uB1 MET 0 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 1x9uB1 MET 0 HB3 -0.01 -0.02 -0.06 -0.04 2.03 1.89 1x9uB1 MET 0 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 1x9uB1 MET 0 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.51 1x9uB1 MET 0 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1x9uB1 GLU 1 H 0.02 0.23 0.11 -0.55 8.60 8.42 1x9uB1 GLU 1 HA -0.12 0.19 1.01 -0.75 4.29 4.62 1x9uB1 GLU 1 HB2 -0.06 0.01 -0.01 -0.04 2.09 1.99 1x9uB1 GLU 1 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.96 1x9uB1 GLU 1 HG2 -0.51 -0.02 -0.04 -0.04 2.34 1.74 1x9uB1 GLU 1 HG3 -0.77 0.03 -0.14 -0.04 2.34 1.42 1x9uB1 ASP 2 H -0.18 0.23 0.12 -0.55 8.40 8.03 1x9uB1 ASP 2 HA 0.02 0.18 0.94 -0.75 4.63 5.02 1x9uB1 ASP 2 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.68 1x9uB1 ASP 2 HB3 -0.01 -0.00 -0.13 -0.04 2.70 2.51 1x9uB1 TYR 3 H 0.25 0.71 0.30 -0.55 8.29 9.00 1x9uB1 TYR 3 HA 0.18 0.17 0.92 -0.75 4.56 5.08 1x9uB1 TYR 3 HB2 0.34 0.01 0.13 -0.04 3.06 3.49 1x9uB1 TYR 3 HB3 0.69 0.01 -0.14 -0.04 2.98 3.50 1x9uB1 TYR 3 HD2 0.18 0.08 -0.04 -0.04 7.15 7.32 1x9uB1 TYR 3 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 1x9uB1 ASP 4 H 0.25 0.21 0.12 -0.55 8.40 8.43 1x9uB1 ASP 4 HA -0.05 0.18 0.74 -0.75 4.63 4.74 1x9uB1 ASP 4 HB2 0.11 -0.07 0.18 -0.04 2.71 2.89 1x9uB1 ASP 4 HB3 0.01 0.08 0.01 -0.04 2.70 2.77 1x9uB1 VAL 5 H -0.45 0.57 0.24 -0.55 8.24 8.06 1x9uB1 VAL 5 HA -2.03 -0.01 0.36 -0.75 4.13 1.70 1x9uB1 VAL 5 HB -0.95 -0.02 0.09 -0.04 2.12 1.20 1x9uB1 VAL 5 HG13 -0.65 0.01 -0.19 -0.04 0.97 0.09 1x9uB1 VAL 5 HG23 -1.12 0.02 -0.07 -0.04 0.95 -0.26 1x9uB1 GLY 6 H -2.83 0.14 0.16 -0.55 8.43 5.35 1x9uB1 GLY 6 HA2 -0.17 -0.01 0.32 -0.51 4.01 3.63 1x9uB1 GLY 6 HA3 0.14 0.45 0.62 -0.51 4.01 4.71 1x9uB1 GLY 7 H -0.17 0.55 -0.14 -0.55 8.43 8.13 1x9uB1 GLY 7 HA2 0.26 0.09 0.33 -0.51 4.01 4.19 1x9uB1 GLY 7 HA3 0.29 0.02 0.46 -0.51 4.01 4.27 1x9uB1 ASP 8 H 0.15 0.14 0.20 -0.55 8.40 8.35 1x9uB1 ASP 8 HA 0.08 0.06 0.34 -0.75 4.63 4.35 1x9uB1 ASP 8 HB2 0.09 0.01 0.10 -0.04 2.71 2.87 1x9uB1 ASP 8 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 1x9uB1 MET 9 H 0.16 0.28 -0.28 -0.55 8.47 8.08 1x9uB1 MET 9 HA 0.02 0.04 0.47 -0.75 4.52 4.30 1x9uB1 MET 9 HB2 0.21 0.21 0.08 -0.04 2.15 2.61 1x9uB1 MET 9 HB3 -0.19 -0.02 -0.00 -0.04 2.03 1.77 1x9uB1 MET 9 HG2 0.18 -0.06 0.02 -0.04 2.63 2.73 1x9uB1 MET 9 HG3 -0.12 -0.05 0.02 -0.04 2.56 2.37 1x9uB1 MET 9 HE3 0.05 -0.02 -0.19 -0.04 2.10 1.89 1x9uB1 GLU 10 H 0.09 0.24 -0.74 -0.55 8.60 7.64 1x9uB1 GLU 10 HA 0.07 0.15 0.19 -0.75 4.29 3.94 1x9uB1 GLU 10 HB2 0.11 0.13 -0.09 -0.04 2.09 2.20 1x9uB1 GLU 10 HB3 0.14 -0.11 0.20 -0.04 1.99 2.18 1x9uB1 GLU 10 HG2 0.06 0.01 -0.09 -0.04 2.34 2.27 1x9uB1 GLU 10 HG3 0.06 0.09 -0.49 -0.04 2.34 1.97 1x9uB1 TRP 11 H 0.32 0.36 0.25 -0.55 7.97 8.36 1x9uB1 TRP 11 HA 0.03 0.06 0.66 -0.75 4.62 4.62 1x9uB1 TRP 11 HB2 0.14 -0.11 0.06 -0.04 3.23 3.27 1x9uB1 TRP 11 HB3 0.20 0.08 0.03 -0.04 3.23 3.51 1x9uB1 TRP 11 HD1 -0.46 -0.07 -0.26 -0.04 7.22 6.39 1x9uB1 TRP 11 HE1 -0.30 0.64 0.08 -0.04 10.20 10.57 1x9uB1 TRP 11 HE3 -0.53 0.07 -0.14 -0.04 7.59 6.94 1x9uB1 TRP 11 HZ2 -0.10 -0.04 -0.53 -0.04 7.44 6.73 1x9uB1 TRP 11 HZ3 -0.92 0.02 -0.25 -0.04 7.13 5.94 1x9uB1 TRP 11 HH2 -0.04 -0.02 -0.44 -0.04 7.19 6.64 1x9uB1 LYS 12 H -0.12 0.32 0.14 -0.55 8.42 8.21 1x9uB1 LYS 12 HA -1.35 0.05 0.53 -0.75 4.32 2.80 1x9uB1 LYS 12 HB2 -0.19 -0.11 0.08 -0.04 1.87 1.61 1x9uB1 LYS 12 HB3 -0.17 0.13 -0.30 -0.04 1.79 1.40 1x9uB1 LYS 12 HG2 -0.12 0.21 -0.33 -0.04 1.46 1.18 1x9uB1 LYS 12 HG3 -0.24 -0.04 -0.42 -0.04 1.46 0.72 1x9uB1 LYS 12 HD2 -0.10 -0.04 -0.08 -0.04 1.69 1.42 1x9uB1 LYS 12 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.52 1x9uB1 LYS 12 HE2 -0.11 -0.07 -0.04 -0.04 2.99 2.73 1x9uB1 LYS 12 HE3 -0.12 0.12 0.00 -0.04 2.99 2.96 1x9uB1 ARG 13 H -0.25 0.12 0.09 -0.55 8.46 7.87 1x9uB1 ARG 13 HA -0.31 0.09 0.46 -0.75 4.34 3.83 1x9uB1 ARG 13 HB2 -0.79 -0.04 0.13 -0.04 1.90 1.15 1x9uB1 ARG 13 HB3 -0.28 -0.02 0.15 -0.04 1.80 1.61 1x9uB1 ARG 13 HG2 -0.18 0.20 -0.20 -0.04 1.67 1.45 1x9uB1 ARG 13 HG3 -0.28 -0.06 -0.01 -0.04 1.67 1.27 1x9uB1 ARG 13 HD2 -0.34 -0.05 -0.00 -0.04 3.22 2.78 1x9uB1 ARG 13 HD3 -0.16 -0.00 -0.04 -0.04 3.22 2.98 1x9uB1 PRO 14 HA -0.30 0.04 0.49 -0.51 4.44 4.16 1x9uB1 PRO 14 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.23 1x9uB1 PRO 14 HB3 -0.23 -0.01 0.08 -0.04 2.02 1.82 1x9uB1 PRO 14 HG2 -0.00 0.26 -0.15 -0.04 2.03 2.09 1x9uB1 PRO 14 HG3 0.13 0.07 -0.21 -0.04 2.03 1.98 1x9uB1 PRO 14 HD2 -0.10 0.03 0.05 -0.04 3.68 3.62 1x9uB1 PRO 14 HD3 -0.04 0.24 0.20 -0.04 3.65 4.01 1x9uB1 SER 15 H -0.16 0.08 0.18 -0.55 8.46 8.02 1x9uB1 SER 15 HA -0.06 0.13 0.53 -0.75 4.49 4.34 1x9uB1 SER 15 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.90 1x9uB1 SER 15 HB3 -0.03 0.00 0.08 -0.04 3.93 3.94 1x9uB1 ASP 16 H -0.01 0.04 0.01 -0.55 8.40 7.89 1x9uB1 ASP 16 HA 0.03 0.26 0.86 -0.75 4.63 5.02 1x9uB1 ASP 16 HB2 0.04 0.08 0.02 -0.04 2.71 2.81 1x9uB1 ASP 16 HB3 0.09 -0.04 0.18 -0.04 2.70 2.89 1x9uB1 PRO 17 HA 0.07 0.30 0.52 -0.51 4.44 4.83 1x9uB1 PRO 17 HB2 0.05 -0.01 -0.00 -0.04 2.28 2.28 1x9uB1 PRO 17 HB3 0.03 0.15 0.01 -0.04 2.02 2.17 1x9uB1 PRO 17 HG2 0.04 -0.06 0.07 -0.04 2.03 2.03 1x9uB1 PRO 17 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1x9uB1 PRO 17 HD2 0.03 0.04 0.30 -0.04 3.68 4.01 1x9uB1 PRO 17 HD3 0.02 0.27 0.12 -0.04 3.65 4.01 1x9uB1 LYS 18 H 0.08 0.05 -0.45 -0.55 8.42 7.55 1x9uB1 LYS 18 HA 0.11 0.21 0.75 -0.75 4.32 4.64 1x9uB1 LYS 18 HB2 0.06 0.01 0.02 -0.04 1.87 1.92 1x9uB1 LYS 18 HB3 0.06 -0.05 0.12 -0.04 1.79 1.88 1x9uB1 LYS 18 HG2 0.06 -0.00 -0.09 -0.04 1.46 1.39 1x9uB1 LYS 18 HG3 0.05 0.02 0.00 -0.04 1.46 1.49 1x9uB1 LYS 18 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 1x9uB1 LYS 18 HD3 0.08 0.05 0.01 -0.04 1.68 1.77 1x9uB1 LYS 18 HE2 0.05 0.03 -0.02 -0.04 2.99 3.00 1x9uB1 LYS 18 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1x9uB1 PHE 19 H 0.19 0.59 -0.12 -0.55 8.34 8.44 1x9uB1 PHE 19 HA -0.04 -0.01 0.32 -0.75 4.62 4.13 1x9uB1 PHE 19 HB2 -0.12 0.05 0.24 -0.04 3.15 3.27 1x9uB1 PHE 19 HB3 -0.29 0.08 0.16 -0.04 3.06 2.96 1x9uB1 PHE 19 HD2 -0.99 -0.00 -0.03 -0.04 7.28 6.21 1x9uB1 PHE 19 HE2 -0.27 0.01 0.03 -0.04 7.38 7.11 1x9uB1 PHE 19 HZ -0.07 0.06 0.06 -0.04 7.32 7.33 1x9uB1 TYR 20 H 0.28 0.31 -0.04 -0.55 8.29 8.28 1x9uB1 TYR 20 HA 0.22 0.03 0.65 -0.75 4.56 4.70 1x9uB1 TYR 20 HB2 0.32 0.29 0.27 -0.04 3.06 3.90 1x9uB1 TYR 20 HB3 0.38 -0.08 0.17 -0.04 2.98 3.40 1x9uB1 TYR 20 HD2 0.14 0.10 0.10 -0.04 7.15 7.44 1x9uB1 TYR 20 HE2 -0.01 0.11 -0.09 -0.04 6.85 6.83 1x9uB1 ILE 21 H 0.21 0.23 -0.16 -0.55 8.25 7.97 1x9uB1 ILE 21 HA 0.20 0.07 0.55 -0.75 4.18 4.25 1x9uB1 ILE 21 HB 0.11 0.09 0.22 -0.04 1.89 2.27 1x9uB1 ILE 21 HG12 0.21 -0.01 0.07 -0.04 1.49 1.72 1x9uB1 ILE 21 HG13 0.22 0.02 0.11 -0.04 1.21 1.52 1x9uB1 ILE 21 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.93 1x9uB1 ILE 21 HD13 0.13 -0.01 0.05 -0.04 0.88 1.01 1x9uB1 THR 22 H 0.02 0.57 -0.02 -0.55 8.28 8.30 1x9uB1 THR 22 HA -0.02 0.01 0.43 -0.75 4.39 4.06 1x9uB1 THR 22 HB -0.17 0.14 0.14 -0.04 4.32 4.40 1x9uB1 THR 22 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.04 1x9uB1 TRP 23 H 0.01 0.42 -0.08 -0.55 7.97 7.77 1x9uB1 TRP 23 HA -0.14 0.04 0.39 -0.75 4.62 4.15 1x9uB1 TRP 23 HB2 -0.39 0.03 0.12 -0.04 3.23 2.95 1x9uB1 TRP 23 HB3 -0.01 0.04 0.17 -0.04 3.23 3.39 1x9uB1 TRP 23 HD1 -0.00 0.05 -0.12 -0.04 7.22 7.11 1x9uB1 TRP 23 HE1 0.11 0.04 0.05 -0.04 10.20 10.36 1x9uB1 TRP 23 HE3 0.18 0.16 -0.08 -0.04 7.59 7.81 1x9uB1 TRP 23 HZ2 0.23 -0.03 -0.28 -0.04 7.44 7.32 1x9uB1 TRP 23 HZ3 -0.03 0.02 -0.09 -0.04 7.13 6.98 1x9uB1 TRP 23 HH2 0.06 0.00 -0.15 -0.04 7.19 7.06 1x9uB1 ALA 24 H 0.24 0.44 -0.24 -0.55 8.40 8.30 1x9uB1 ALA 24 HA -0.56 -0.01 0.54 -0.75 4.34 3.56 1x9uB1 ALA 24 HB3 0.24 -0.01 0.16 -0.04 1.41 1.76 1x9uB1 THR 25 H -0.09 0.29 -0.44 -0.55 8.28 7.50 1x9uB1 THR 25 HA -0.08 -0.08 0.51 -0.75 4.39 3.99 1x9uB1 THR 25 HB -0.08 0.23 0.20 -0.04 4.32 4.64 1x9uB1 THR 25 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.01 1x9uB1 GLY 26 H -0.11 0.10 0.21 -0.55 8.43 8.08 1x9uB1 GLY 26 HA2 -0.12 -0.05 0.34 -0.51 4.01 3.67 1x9uB1 GLY 26 HA3 -0.14 0.12 0.51 -0.51 4.01 3.99 1x9uB1 LYS 27 H -0.31 0.44 -0.23 -0.55 8.42 7.77 1x9uB1 LYS 27 HA -0.39 0.12 0.90 -0.75 4.32 4.20 1x9uB1 LYS 27 HB2 -0.86 0.15 0.07 -0.04 1.87 1.18 1x9uB1 LYS 27 HB3 -1.39 -0.09 -0.09 -0.04 1.79 0.18 1x9uB1 LYS 27 HG2 -0.36 -0.04 -0.10 -0.04 1.46 0.92 1x9uB1 LYS 27 HG3 -0.51 0.18 -0.28 -0.04 1.46 0.80 1x9uB1 LYS 27 HD2 -1.41 0.06 -0.01 -0.04 1.69 0.29 1x9uB1 LYS 27 HD3 -0.80 -0.11 -0.06 -0.04 1.68 0.67 1x9uB1 LYS 27 HE2 -0.42 -0.13 -0.01 -0.04 2.99 2.39 1x9uB1 LYS 27 HE3 -0.17 -0.06 -0.02 -0.04 2.99 2.70 1x9uB1 THR 28 H -0.37 0.22 0.09 -0.55 8.28 7.68 1x9uB1 THR 28 HA -0.23 0.17 0.87 -0.75 4.39 4.46 1x9uB1 THR 28 HB -0.13 -0.01 0.14 -0.04 4.32 4.28 1x9uB1 THR 28 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.97 1x9uB1 PHE 29 H -0.08 0.24 0.09 -0.55 8.34 8.03 1x9uB1 PHE 29 HA -0.06 0.09 0.68 -0.75 4.62 4.57 1x9uB1 PHE 29 HB2 -0.08 0.01 0.02 -0.04 3.15 3.06 1x9uB1 PHE 29 HB3 -0.06 0.03 -0.06 -0.04 3.06 2.93 1x9uB1 PHE 29 HD2 -0.26 0.00 -0.03 -0.04 7.28 6.95 1x9uB1 PHE 29 HE2 -0.56 0.04 -0.03 -0.04 7.38 6.79 1x9uB1 PHE 29 HZ -0.75 0.02 -0.05 -0.04 7.32 6.51 1x9uB1 ARG 30 H 0.13 0.19 0.19 -0.55 8.46 8.42 1x9uB1 ARG 30 HA 0.05 0.27 0.89 -0.75 4.34 4.79 1x9uB1 ARG 30 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 1x9uB1 ARG 30 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1x9uB1 ARG 30 HG2 0.01 -0.03 -0.25 -0.04 1.67 1.36 1x9uB1 ARG 30 HG3 0.01 0.10 -0.19 -0.04 1.67 1.55 1x9uB1 ARG 30 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1x9uB1 ARG 30 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1x9uB1 VAL 31 H 0.04 0.39 0.22 -0.55 8.24 8.34 1x9uB1 VAL 31 HA 0.05 0.17 0.39 -0.75 4.13 3.98 1x9uB1 VAL 31 HB 0.02 -0.05 0.07 -0.04 2.12 2.12 1x9uB1 VAL 31 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.77 1x9uB1 VAL 31 HG23 0.02 0.01 -0.29 -0.04 0.95 0.66 1x9uB1 GLY 32 H 0.05 0.73 0.37 -0.55 8.43 9.03 1x9uB1 GLY 32 HA2 0.04 -0.09 0.34 -0.51 4.01 3.79 1x9uB1 GLY 32 HA3 0.03 0.15 0.76 -0.51 4.01 4.45 1x9uB1 ASP 33 H 0.09 0.46 0.02 -0.55 8.40 8.43 1x9uB1 ASP 33 HA 0.09 0.13 0.67 -0.75 4.63 4.77 1x9uB1 ASP 33 HB2 0.21 0.01 0.16 -0.04 2.71 3.05 1x9uB1 ASP 33 HB3 0.34 0.01 0.21 -0.04 2.70 3.22 1x9uB1 GLU 34 H 0.16 0.62 0.47 -0.55 8.60 9.30 1x9uB1 GLU 34 HA 0.07 0.18 1.02 -0.75 4.29 4.81 1x9uB1 GLU 34 HB2 0.04 0.05 -0.22 -0.04 2.09 1.93 1x9uB1 GLU 34 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.95 1x9uB1 GLU 34 HG2 0.03 0.00 -0.35 -0.04 2.34 1.98 1x9uB1 GLU 34 HG3 0.03 -0.01 -0.26 -0.04 2.34 2.06 1x9uB1 LEU 35 H 0.02 0.60 0.33 -0.55 8.37 8.77 1x9uB1 LEU 35 HA 0.03 0.21 1.06 -0.75 4.35 4.90 1x9uB1 LEU 35 HB2 -0.14 -0.04 0.07 -0.04 1.64 1.48 1x9uB1 LEU 35 HB3 -0.54 0.00 -0.05 -0.04 1.64 1.02 1x9uB1 LEU 35 HG -0.08 -0.00 -0.21 -0.04 1.64 1.31 1x9uB1 LEU 35 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.31 1x9uB1 LEU 35 HD23 -0.15 0.02 -0.11 -0.04 0.89 0.61 1x9uB1 GLU 36 H -0.16 0.74 0.38 -0.55 8.60 9.01 1x9uB1 GLU 36 HA -0.03 0.36 1.06 -0.75 4.29 4.93 1x9uB1 GLU 36 HB2 -0.02 -0.01 -0.15 -0.04 2.09 1.87 1x9uB1 GLU 36 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.87 1x9uB1 GLU 36 HG2 -0.02 -0.06 -0.38 -0.04 2.34 1.83 1x9uB1 GLU 36 HG3 -0.01 0.05 -0.17 -0.04 2.34 2.17 1x9uB1 PHE 37 H 0.16 0.72 0.25 -0.55 8.34 8.92 1x9uB1 PHE 37 HA -0.18 0.14 0.88 -0.75 4.62 4.71 1x9uB1 PHE 37 HB2 -0.10 -0.07 0.14 -0.04 3.15 3.08 1x9uB1 PHE 37 HB3 -0.38 0.06 -0.08 -0.04 3.06 2.61 1x9uB1 PHE 37 HD2 -1.38 0.11 -0.14 -0.04 7.28 5.82 1x9uB1 PHE 37 HE2 -1.21 0.01 -0.20 -0.04 7.38 5.94 1x9uB1 PHE 37 HZ -1.40 0.00 -0.18 -0.04 7.32 5.70 1x9uB1 ASP 38 H 0.16 0.23 0.16 -0.55 8.40 8.40 1x9uB1 ASP 38 HA -0.04 0.09 0.91 -0.75 4.63 4.84 1x9uB1 ASP 38 HB2 0.08 0.02 0.07 -0.04 2.71 2.83 1x9uB1 ASP 38 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 1x9uB1 PHE 39 H -0.24 0.30 0.21 -0.55 8.34 8.06 1x9uB1 PHE 39 HA 0.16 0.14 0.54 -0.75 4.62 4.70 1x9uB1 PHE 39 HB2 0.39 -0.04 0.04 -0.04 3.15 3.50 1x9uB1 PHE 39 HB3 0.30 0.30 -0.15 -0.04 3.06 3.47 1x9uB1 PHE 39 HD2 0.25 0.05 -0.60 -0.04 7.28 6.93 1x9uB1 PHE 39 HE2 0.06 0.05 -0.22 -0.04 7.38 7.23 1x9uB1 PHE 39 HZ 0.04 0.01 -0.54 -0.04 7.32 6.79 1x9uB1 ALA 40 H 0.39 0.17 0.13 -0.55 8.40 8.55 1x9uB1 ALA 40 HA 0.08 0.09 0.72 -0.75 4.34 4.47 1x9uB1 ALA 40 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 1x9uB1 ALA 41 H 0.05 0.13 0.21 -0.55 8.40 8.24 1x9uB1 ALA 41 HA 0.20 0.12 0.49 -0.75 4.34 4.40 1x9uB1 ALA 41 HB3 0.04 0.01 0.16 -0.04 1.41 1.58 1x9uB1 GLY 42 H 0.16 0.26 0.26 -0.55 8.43 8.57 1x9uB1 GLY 42 HA2 0.05 0.00 0.38 -0.51 4.01 3.93 1x9uB1 GLY 42 HA3 0.04 0.06 0.43 -0.51 4.01 4.02 1x9uB1 MET 43 H 0.10 0.50 -0.41 -0.55 8.47 8.12 1x9uB1 MET 43 HA -0.12 0.12 0.74 -0.75 4.52 4.50 1x9uB1 MET 43 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 1x9uB1 MET 43 HB3 -0.29 -0.07 0.09 -0.04 2.03 1.72 1x9uB1 MET 43 HG2 0.04 0.14 -0.12 -0.04 2.63 2.65 1x9uB1 MET 43 HG3 0.00 -0.06 0.00 -0.04 2.56 2.46 1x9uB1 MET 43 HE3 -0.05 -0.02 0.04 -0.04 2.10 2.03 1x9uB1 HIS 44 H 0.04 0.30 0.10 -0.55 8.41 8.31 1x9uB1 HIS 44 HA -0.08 0.05 0.62 -0.75 4.63 4.47 1x9uB1 HIS 44 HB2 -0.48 -0.00 -0.13 -0.04 3.26 2.61 1x9uB1 HIS 44 HB3 -0.35 0.02 0.04 -0.04 3.20 2.86 1x9uB1 HIS 44 HD2 0.16 -0.13 0.01 -0.04 6.97 6.96 1x9uB1 HIS 44 HE1 -0.36 -0.13 0.08 -0.04 7.75 7.30 1x9uB1 ASP 45 H -0.03 0.16 0.18 -0.55 8.40 8.17 1x9uB1 ASP 45 HA -0.36 0.21 0.41 -0.75 4.63 4.13 1x9uB1 ASP 45 HB2 -0.00 0.20 0.17 -0.04 2.71 3.03 1x9uB1 ASP 45 HB3 0.02 0.06 -0.07 -0.04 2.70 2.66 1x9uB1 VAL 46 H -0.02 0.61 0.28 -0.55 8.24 8.56 1x9uB1 VAL 46 HA -0.00 0.27 0.86 -0.75 4.13 4.51 1x9uB1 VAL 46 HB -0.25 -0.05 0.06 -0.04 2.12 1.84 1x9uB1 VAL 46 HG13 -0.49 -0.01 -0.29 -0.04 0.97 0.14 1x9uB1 VAL 46 HG23 -0.96 0.00 -0.24 -0.04 0.95 -0.29 1x9uB1 ALA 47 H 0.10 0.66 0.30 -0.55 8.40 8.90 1x9uB1 ALA 47 HA 0.14 0.23 1.04 -0.75 4.34 4.99 1x9uB1 ALA 47 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1x9uB1 VAL 48 H 0.05 0.59 0.23 -0.55 8.24 8.56 1x9uB1 VAL 48 HA -0.08 0.25 0.88 -0.75 4.13 4.43 1x9uB1 VAL 48 HB 0.01 -0.16 0.17 -0.04 2.12 2.11 1x9uB1 VAL 48 HG13 -0.16 0.02 -0.02 -0.04 0.97 0.77 1x9uB1 VAL 48 HG23 0.15 0.00 -0.13 -0.04 0.95 0.94 1x9uB1 VAL 49 H -0.04 0.66 0.27 -0.55 8.24 8.57 1x9uB1 VAL 49 HA 0.00 0.08 1.08 -0.75 4.13 4.53 1x9uB1 VAL 49 HB 0.02 -0.13 0.01 -0.04 2.12 1.99 1x9uB1 VAL 49 HG13 0.03 0.04 -0.41 -0.04 0.97 0.59 1x9uB1 VAL 49 HG23 0.15 0.06 -0.35 -0.04 0.95 0.76 1x9uB1 THR 50 H -0.01 0.13 0.15 -0.55 8.28 8.00 1x9uB1 THR 50 HA -0.01 0.21 0.57 -0.75 4.39 4.41 1x9uB1 THR 50 HB -0.05 -0.03 0.17 -0.04 4.32 4.36 1x9uB1 THR 50 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 1x9uB1 LYS 51 H -0.23 0.21 0.16 -0.55 8.42 8.00 1x9uB1 LYS 51 HA -1.32 0.14 0.43 -0.75 4.32 2.81 1x9uB1 LYS 51 HB2 -0.44 0.08 0.12 -0.04 1.87 1.59 1x9uB1 LYS 51 HB3 -0.19 -0.03 0.13 -0.04 1.79 1.65 1x9uB1 LYS 51 HG2 -0.15 -0.01 -0.18 -0.04 1.46 1.08 1x9uB1 LYS 51 HG3 -0.36 0.03 0.04 -0.04 1.46 1.13 1x9uB1 LYS 51 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1x9uB1 LYS 51 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1x9uB1 LYS 51 HE2 0.08 0.02 -0.01 -0.04 2.99 3.04 1x9uB1 LYS 51 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1x9uB1 ASP 52 H -0.11 0.09 -0.14 -0.55 8.40 7.69 1x9uB1 ASP 52 HA -0.04 0.13 0.41 -0.75 4.63 4.37 1x9uB1 ASP 52 HB2 -0.04 0.03 0.05 -0.04 2.71 2.71 1x9uB1 ASP 52 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.62 1x9uB1 ALA 53 H -0.05 0.02 -0.29 -0.55 8.40 7.54 1x9uB1 ALA 53 HA -0.02 0.06 0.38 -0.75 4.34 4.01 1x9uB1 ALA 53 HB3 -0.00 0.08 0.02 -0.04 1.41 1.46 1x9uB1 PHE 54 H 0.05 0.41 -0.42 -0.55 8.34 7.82 1x9uB1 PHE 54 HA 0.00 0.05 0.29 -0.75 4.62 4.21 1x9uB1 PHE 54 HB2 -0.09 0.00 -0.08 -0.04 3.15 2.93 1x9uB1 PHE 54 HB3 -0.31 0.11 0.14 -0.04 3.06 2.96 1x9uB1 PHE 54 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.14 1x9uB1 PHE 54 HE2 0.19 -0.04 -0.16 -0.04 7.38 7.33 1x9uB1 PHE 54 HZ 0.20 -0.01 -0.22 -0.04 7.32 7.25 1x9uB1 ASP 55 H 0.08 0.53 -0.03 -0.55 8.40 8.43 1x9uB1 ASP 55 HA -0.13 0.05 0.37 -0.75 4.63 4.17 1x9uB1 ASP 55 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 1x9uB1 ASP 55 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 1x9uB1 ASN 56 H -0.05 0.34 -0.44 -0.55 8.53 7.83 1x9uB1 ASN 56 HA -0.06 0.19 0.75 -0.75 4.76 4.89 1x9uB1 ASN 56 HB2 -0.03 0.05 0.00 -0.04 2.88 2.86 1x9uB1 ASN 56 HB3 -0.03 -0.04 0.07 -0.04 2.79 2.75 1x9uB1 ASN 56 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 1x9uB1 ASN 56 HD22 -0.02 0.14 0.00 -0.04 7.74 7.81 1x9uB1 CYS 57 H -0.11 0.32 -0.43 -0.55 8.50 7.73 1x9uB1 CYS 57 HA -0.06 0.04 0.24 -0.75 4.58 4.05 1x9uB1 CYS 57 HB2 -0.06 0.11 -0.31 -0.04 2.97 2.67 1x9uB1 CYS 57 HB3 -0.05 -0.10 0.12 -0.04 2.97 2.90 1x9uB1 LYS 58 H -0.03 0.39 -0.10 -0.55 8.42 8.13 1x9uB1 LYS 58 HA -0.03 0.06 0.55 -0.75 4.32 4.14 1x9uB1 LYS 58 HB2 -0.03 0.01 0.00 -0.04 1.87 1.82 1x9uB1 LYS 58 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 1x9uB1 LYS 58 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1x9uB1 LYS 58 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.33 1x9uB1 LYS 58 HD2 -0.03 -0.02 -0.23 -0.04 1.69 1.36 1x9uB1 LYS 58 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.48 1x9uB1 LYS 58 HE2 -0.02 -0.09 -0.07 -0.04 2.99 2.77 1x9uB1 LYS 58 HE3 -0.02 -0.12 -0.08 -0.04 2.99 2.72 1x9uB1 LYS 59 H -0.04 0.16 0.15 -0.55 8.42 8.13 1x9uB1 LYS 59 HA -0.05 0.11 0.40 -0.75 4.32 4.02 1x9uB1 LYS 59 HB2 -0.06 -0.05 0.08 -0.04 1.87 1.80 1x9uB1 LYS 59 HB3 -0.09 -0.04 0.01 -0.04 1.79 1.64 1x9uB1 LYS 59 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.27 1x9uB1 LYS 59 HG3 -0.04 0.16 0.03 -0.04 1.46 1.56 1x9uB1 LYS 59 HD2 -0.05 -0.08 0.05 -0.04 1.69 1.56 1x9uB1 LYS 59 HD3 -0.06 0.10 0.10 -0.04 1.68 1.77 1x9uB1 LYS 59 HE2 -0.06 -0.10 -0.08 -0.04 2.99 2.71 1x9uB1 LYS 59 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1x9uB1 GLU 60 H -0.05 0.00 -0.10 -0.55 8.60 7.91 1x9uB1 GLU 60 HA -0.07 0.07 0.44 -0.75 4.29 3.97 1x9uB1 GLU 60 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.02 1x9uB1 GLU 60 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1x9uB1 GLU 60 HG2 -0.03 0.02 0.00 -0.04 2.34 2.30 1x9uB1 GLU 60 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.26 1x9uB1 ASN 61 H -0.05 0.07 0.12 -0.55 8.53 8.12 1x9uB1 ASN 61 HA -0.02 0.04 0.34 -0.75 4.76 4.36 1x9uB1 ASN 61 HB2 -0.02 0.09 -0.11 -0.04 2.88 2.80 1x9uB1 ASN 61 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 1x9uB1 ASN 61 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.90 1x9uB1 ASN 61 HD22 -0.02 0.03 -0.17 -0.04 7.74 7.55 1x9uB1 PRO 62 HA -0.01 0.02 0.49 -0.51 4.44 4.43 1x9uB1 PRO 62 HB2 0.01 0.12 0.11 -0.04 2.28 2.48 1x9uB1 PRO 62 HB3 -0.03 0.05 -0.06 -0.04 2.02 1.93 1x9uB1 PRO 62 HG2 -0.00 -0.04 -0.24 -0.04 2.03 1.70 1x9uB1 PRO 62 HG3 -0.17 0.02 -0.02 -0.04 2.03 1.81 1x9uB1 PRO 62 HD2 -0.06 -0.03 0.08 -0.04 3.68 3.64 1x9uB1 PRO 62 HD3 -0.10 0.25 -0.07 -0.04 3.65 3.68 1x9uB1 ILE 63 H 0.00 0.47 0.40 -0.55 8.25 8.58 1x9uB1 ILE 63 HA 0.01 0.05 0.53 -0.75 4.18 4.00 1x9uB1 ILE 63 HB -0.00 0.02 0.04 -0.04 1.89 1.90 1x9uB1 ILE 63 HG12 -0.00 0.00 0.01 -0.04 1.49 1.46 1x9uB1 ILE 63 HG13 -0.00 -0.06 0.08 -0.04 1.21 1.18 1x9uB1 ILE 63 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 1x9uB1 ILE 63 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.63 1x9uB1 SER 64 H 0.03 0.34 0.23 -0.55 8.46 8.51 1x9uB1 SER 64 HA 0.05 0.20 0.58 -0.75 4.49 4.56 1x9uB1 SER 64 HB2 0.04 -0.08 -0.03 -0.04 3.95 3.84 1x9uB1 SER 64 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1x9uB1 HIS 65 H 0.09 0.27 0.11 -0.55 8.41 8.34 1x9uB1 HIS 65 HA -0.00 0.28 0.95 -0.75 4.63 5.10 1x9uB1 HIS 65 HB2 0.00 0.08 -0.20 -0.04 3.26 3.10 1x9uB1 HIS 65 HB3 0.01 -0.02 0.03 -0.04 3.20 3.17 1x9uB1 HIS 65 HD2 0.00 0.16 -0.05 -0.04 6.97 7.03 1x9uB1 HIS 65 HE1 0.00 -0.01 -0.10 -0.04 7.75 7.60 1x9uB1 MET 66 H -0.04 0.76 0.35 -0.55 8.47 8.99 1x9uB1 MET 66 HA -0.15 0.17 1.08 -0.75 4.52 4.86 1x9uB1 MET 66 HB2 0.01 0.07 -0.04 -0.04 2.15 2.15 1x9uB1 MET 66 HB3 -0.03 0.06 0.09 -0.04 2.03 2.11 1x9uB1 MET 66 HG2 -0.06 -0.03 -0.01 -0.04 2.63 2.50 1x9uB1 MET 66 HG3 -0.02 0.04 -0.06 -0.04 2.56 2.48 1x9uB1 MET 66 HE3 0.02 0.02 -0.11 -0.04 2.10 1.99 1x9uB1 THR 67 H -0.10 0.13 0.18 -0.55 8.28 7.95 1x9uB1 THR 67 HA 0.05 0.18 0.93 -0.75 4.39 4.80 1x9uB1 THR 67 HB 0.02 -0.00 0.10 -0.04 4.32 4.40 1x9uB1 THR 67 HG23 -0.24 0.00 -0.13 -0.04 1.22 0.81 1x9uB1 THR 68 H 0.03 0.02 0.08 -0.55 8.28 7.87 1x9uB1 THR 68 HA 0.04 0.21 1.00 -0.75 4.39 4.89 1x9uB1 THR 68 HB -0.02 0.13 0.08 -0.04 4.32 4.47 1x9uB1 THR 68 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1x9uB1 PRO 69 HA -0.41 0.02 0.48 -0.51 4.44 4.02 1x9uB1 PRO 69 HB2 -0.62 -0.03 0.17 -0.04 2.28 1.76 1x9uB1 PRO 69 HB3 -2.29 -0.02 -0.05 -0.04 2.02 -0.37 1x9uB1 PRO 69 HG2 -0.22 0.01 0.12 -0.04 2.03 1.90 1x9uB1 PRO 69 HG3 -0.30 0.02 0.01 -0.04 2.03 1.73 1x9uB1 PRO 69 HD2 -0.08 0.04 0.29 -0.04 3.68 3.89 1x9uB1 PRO 69 HD3 -0.04 0.21 0.14 -0.04 3.65 3.93 1x9uB1 PRO 70 HA -0.27 0.11 0.49 -0.51 4.44 4.26 1x9uB1 PRO 70 HB2 -0.04 0.02 -0.13 -0.04 2.28 2.10 1x9uB1 PRO 70 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.91 1x9uB1 PRO 70 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 1x9uB1 PRO 70 HG3 -0.04 0.02 0.01 -0.04 2.03 1.97 1x9uB1 PRO 70 HD2 -0.06 0.12 0.48 -0.04 3.68 4.18 1x9uB1 PRO 70 HD3 -0.09 0.06 -0.13 -0.04 3.65 3.45 1x9uB1 VAL 71 H 0.07 0.55 0.26 -0.55 8.24 8.57 1x9uB1 VAL 71 HA 0.03 0.19 0.87 -0.75 4.13 4.46 1x9uB1 VAL 71 HB 0.10 -0.08 0.12 -0.04 2.12 2.22 1x9uB1 VAL 71 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1x9uB1 VAL 71 HG23 0.17 0.01 -0.17 -0.04 0.95 0.92 1x9uB1 LYS 72 H 0.02 0.25 0.11 -0.55 8.42 8.25 1x9uB1 LYS 72 HA 0.04 0.30 1.02 -0.75 4.32 4.93 1x9uB1 LYS 72 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1x9uB1 LYS 72 HB3 0.02 0.00 -0.06 -0.04 1.79 1.70 1x9uB1 LYS 72 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 1x9uB1 LYS 72 HG3 0.00 -0.05 -0.40 -0.04 1.46 0.98 1x9uB1 LYS 72 HD2 -0.00 0.04 -0.07 -0.04 1.69 1.61 1x9uB1 LYS 72 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1x9uB1 LYS 72 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.83 1x9uB1 LYS 72 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1x9uB1 ILE 73 H 0.04 0.65 0.27 -0.55 8.25 8.66 1x9uB1 ILE 73 HA 0.04 0.18 1.03 -0.75 4.18 4.68 1x9uB1 ILE 73 HB 0.06 -0.04 0.02 -0.04 1.89 1.89 1x9uB1 ILE 73 HG12 0.04 0.09 -0.21 -0.04 1.49 1.37 1x9uB1 ILE 73 HG13 0.05 -0.07 -0.54 -0.04 1.21 0.62 1x9uB1 ILE 73 HG23 0.11 0.02 -0.19 -0.04 0.93 0.83 1x9uB1 ILE 73 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.71 1x9uB1 MET 74 H 0.04 0.14 0.12 -0.55 8.47 8.22 1x9uB1 MET 74 HA 0.05 0.19 0.70 -0.75 4.52 4.70 1x9uB1 MET 74 HB2 0.03 -0.06 0.08 -0.04 2.15 2.16 1x9uB1 MET 74 HB3 0.03 0.05 -0.09 -0.04 2.03 1.98 1x9uB1 MET 74 HG2 0.03 -0.06 -0.06 -0.04 2.63 2.50 1x9uB1 MET 74 HG3 0.02 0.01 -0.04 -0.04 2.56 2.51 1x9uB1 MET 74 HE3 0.03 0.05 -0.13 -0.04 2.10 2.01 1x9uB1 LEU 75 H 0.06 0.87 0.21 -0.55 8.37 8.96 1x9uB1 LEU 75 HA 0.05 0.10 0.63 -0.75 4.35 4.37 1x9uB1 LEU 75 HB2 0.08 0.04 0.14 -0.04 1.64 1.86 1x9uB1 LEU 75 HB3 0.05 0.00 -0.04 -0.04 1.64 1.61 1x9uB1 LEU 75 HG 0.06 0.05 -0.23 -0.04 1.64 1.48 1x9uB1 LEU 75 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 1x9uB1 LEU 75 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 1x9uB1 ASN 76 H 0.03 0.28 -0.01 -0.55 8.53 8.29 1x9uB1 ASN 76 HA 0.03 0.15 0.97 -0.75 4.76 5.16 1x9uB1 ASN 76 HB2 0.02 0.04 0.02 -0.04 2.88 2.92 1x9uB1 ASN 76 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 1x9uB1 ASN 76 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 1x9uB1 ASN 76 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1x9uB1 THR 77 H 0.02 0.19 -0.21 -0.55 8.28 7.74 1x9uB1 THR 77 HA 0.01 0.13 0.82 -0.75 4.39 4.60 1x9uB1 THR 77 HB 0.00 0.07 0.03 -0.04 4.32 4.38 1x9uB1 THR 77 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 1x9uB1 THR 78 H 0.01 0.07 0.06 -0.55 8.28 7.87 1x9uB1 THR 78 HA 0.01 0.06 0.32 -0.75 4.39 4.02 1x9uB1 THR 78 HB 0.00 0.12 0.07 -0.04 4.32 4.47 1x9uB1 THR 78 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 1x9uB1 GLY 79 H -0.01 0.66 0.32 -0.55 8.43 8.85 1x9uB1 GLY 79 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.83 1x9uB1 GLY 79 HA3 -0.02 0.23 0.92 -0.51 4.01 4.64 1x9uB1 PRO 80 HA -0.25 0.29 0.79 -0.51 4.44 4.76 1x9uB1 PRO 80 HB2 -0.38 -0.00 -0.01 -0.04 2.28 1.85 1x9uB1 PRO 80 HB3 -0.13 0.01 0.13 -0.04 2.02 1.99 1x9uB1 PRO 80 HG2 0.01 0.02 0.15 -0.04 2.03 2.17 1x9uB1 PRO 80 HG3 0.04 0.01 0.11 -0.04 2.03 2.14 1x9uB1 PRO 80 HD2 -0.02 0.13 0.26 -0.04 3.68 4.01 1x9uB1 PRO 80 HD3 -0.02 0.09 0.21 -0.04 3.65 3.89 1x9uB1 GLN 81 H -0.43 0.57 0.36 -0.55 8.47 8.42 1x9uB1 GLN 81 HA -0.34 0.13 0.77 -0.75 4.36 4.16 1x9uB1 GLN 81 HB2 -0.14 -0.02 0.01 -0.04 2.15 1.96 1x9uB1 GLN 81 HB3 -0.16 -0.02 -0.07 -0.04 2.02 1.73 1x9uB1 GLN 81 HG2 0.03 -0.03 -0.10 -0.04 2.40 2.26 1x9uB1 GLN 81 HG3 -0.08 -0.02 -0.03 -0.04 2.39 2.22 1x9uB1 GLN 81 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 1x9uB1 GLN 81 HE22 -0.06 -0.06 -0.02 -0.04 7.69 7.51 1x9uB1 TYR 82 H -0.44 0.25 0.18 -0.55 8.29 7.74 1x9uB1 TYR 82 HA -0.40 0.27 1.04 -0.75 4.56 4.72 1x9uB1 TYR 82 HB2 -0.19 0.25 0.00 -0.04 3.06 3.09 1x9uB1 TYR 82 HB3 -0.22 -0.00 -0.09 -0.04 2.98 2.63 1x9uB1 TYR 82 HD2 -0.83 0.09 -0.05 -0.04 7.15 6.31 1x9uB1 TYR 82 HE2 -0.21 0.02 -0.05 -0.04 6.85 6.56 1x9uB1 TYR 83 H 0.25 0.69 0.38 -0.55 8.29 9.05 1x9uB1 TYR 83 HA 0.10 0.30 1.20 -0.75 4.56 5.41 1x9uB1 TYR 83 HB2 0.05 -0.07 -0.01 -0.04 3.06 3.00 1x9uB1 TYR 83 HB3 -0.20 0.02 -0.04 -0.04 2.98 2.72 1x9uB1 TYR 83 HD2 -0.08 0.06 -0.19 -0.04 7.15 6.90 1x9uB1 TYR 83 HE2 -0.08 0.00 -0.20 -0.04 6.85 6.53 1x9uB1 ILE 84 H 0.23 0.56 0.36 -0.55 8.25 8.85 1x9uB1 ILE 84 HA 0.38 0.22 1.06 -0.75 4.18 5.08 1x9uB1 ILE 84 HB 0.09 0.12 0.04 -0.04 1.89 2.10 1x9uB1 ILE 84 HG12 0.12 -0.02 -0.08 -0.04 1.49 1.47 1x9uB1 ILE 84 HG13 0.10 -0.12 -0.50 -0.04 1.21 0.65 1x9uB1 ILE 84 HG23 0.15 -0.01 -0.20 -0.04 0.93 0.83 1x9uB1 ILE 84 HD13 0.02 0.03 -0.33 -0.04 0.88 0.55 1x9uB1 CYS 85 H 0.11 0.56 0.24 -0.55 8.50 8.87 1x9uB1 CYS 85 HA 0.23 0.21 0.73 -0.75 4.58 4.99 1x9uB1 CYS 85 HB2 -0.31 0.10 0.08 -0.04 2.97 2.79 1x9uB1 CYS 85 HB3 -0.15 0.03 0.12 -0.04 2.97 2.93 1x9uB1 THR 86 H 0.05 0.10 -0.08 -0.55 8.28 7.80 1x9uB1 THR 86 HA -0.03 0.27 0.74 -0.75 4.39 4.61 1x9uB1 THR 86 HB -0.06 0.00 0.09 -0.04 4.32 4.31 1x9uB1 THR 86 HG23 -0.05 0.03 -0.15 -0.04 1.22 1.01 1x9uB1 VAL 87 H -0.11 -0.01 -0.26 -0.55 8.24 7.31 1x9uB1 VAL 87 HA -0.17 0.12 0.60 -0.75 4.13 3.93 1x9uB1 VAL 87 HB -0.38 -0.02 0.06 -0.04 2.12 1.74 1x9uB1 VAL 87 HG13 -0.31 0.04 -0.12 -0.04 0.97 0.54 1x9uB1 VAL 87 HG23 -0.08 -0.02 -0.32 -0.04 0.95 0.48 1x9uB1 GLY 88 H -0.19 0.14 0.15 -0.55 8.43 7.99 1x9uB1 GLY 88 HA2 -0.12 0.06 0.34 -0.51 4.01 3.78 1x9uB1 GLY 88 HA3 -0.23 -0.03 0.37 -0.51 4.01 3.62 1x9uB1 ASP 89 H 0.01 0.13 0.18 -0.55 8.40 8.17 1x9uB1 ASP 89 HA -0.02 0.21 0.74 -0.75 4.63 4.81 1x9uB1 ASP 89 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1x9uB1 ASP 89 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 1x9uB1 HIS 90 H -0.01 0.40 -0.14 -0.55 8.41 8.11 1x9uB1 HIS 90 HA -0.07 0.03 0.26 -0.75 4.63 4.10 1x9uB1 HIS 90 HB2 -0.09 0.06 0.06 -0.04 3.26 3.26 1x9uB1 HIS 90 HB3 -0.16 -0.04 0.03 -0.04 3.20 2.99 1x9uB1 HIS 90 HD2 0.18 -0.07 0.06 -0.04 6.97 7.09 1x9uB1 HIS 90 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.62 1x9uB1 CYS 91 H -0.00 0.26 -0.15 -0.55 8.50 8.05 1x9uB1 CYS 91 HA -0.03 0.12 0.41 -0.75 4.58 4.33 1x9uB1 CYS 91 HB2 -0.01 0.27 0.18 -0.04 2.97 3.36 1x9uB1 CYS 91 HB3 -0.03 -0.01 0.07 -0.04 2.97 2.95 1x9uB1 ARG 92 H -0.02 0.14 -0.18 -0.55 8.46 7.85 1x9uB1 ARG 92 HA -0.04 0.09 0.39 -0.75 4.34 4.03 1x9uB1 ARG 92 HB2 -0.01 0.07 0.12 -0.04 1.90 2.03 1x9uB1 ARG 92 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.75 1x9uB1 ARG 92 HG2 -0.04 0.05 -0.02 -0.04 1.67 1.62 1x9uB1 ARG 92 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.62 1x9uB1 ARG 92 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1x9uB1 ARG 92 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 1x9uB1 VAL 93 H 0.00 0.35 -0.27 -0.55 8.24 7.77 1x9uB1 VAL 93 HA -0.00 0.14 0.84 -0.75 4.13 4.36 1x9uB1 VAL 93 HB -0.01 0.02 0.12 -0.04 2.12 2.21 1x9uB1 VAL 93 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.87 1x9uB1 VAL 93 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.79 1x9uB1 GLY 94 H -0.00 0.40 -0.42 -0.55 8.43 7.86 1x9uB1 GLY 94 HA2 0.06 0.04 0.31 -0.51 4.01 3.90 1x9uB1 GLY 94 HA3 0.08 0.11 0.98 -0.51 4.01 4.67 1x9uB1 GLN 95 H -0.04 0.65 0.12 -0.55 8.47 8.65 1x9uB1 GLN 95 HA -0.16 0.10 0.60 -0.75 4.36 4.14 1x9uB1 GLN 95 HB2 -0.27 0.03 0.01 -0.04 2.15 1.89 1x9uB1 GLN 95 HB3 -0.34 -0.17 0.03 -0.04 2.02 1.50 1x9uB1 GLN 95 HG2 -2.40 -0.06 -0.14 -0.04 2.40 -0.24 1x9uB1 GLN 95 HG3 -0.95 0.24 -0.02 -0.04 2.39 1.62 1x9uB1 GLN 95 HE21 -1.21 -0.00 -0.23 -0.04 6.97 5.48 1x9uB1 GLN 95 HE22 -3.22 0.01 -0.27 -0.04 7.69 4.16 1x9uB1 LYS 96 H 0.18 0.58 0.29 -0.55 8.42 8.92 1x9uB1 LYS 96 HA 0.50 0.12 0.73 -0.75 4.32 4.92 1x9uB1 LYS 96 HB2 0.24 0.02 0.07 -0.04 1.87 2.16 1x9uB1 LYS 96 HB3 0.03 0.03 -0.15 -0.04 1.79 1.65 1x9uB1 LYS 96 HG2 0.15 0.08 -0.15 -0.04 1.46 1.51 1x9uB1 LYS 96 HG3 0.21 -0.07 -0.21 -0.04 1.46 1.35 1x9uB1 LYS 96 HD2 -0.13 0.15 -0.08 -0.04 1.69 1.58 1x9uB1 LYS 96 HD3 -0.12 -0.02 -0.05 -0.04 1.68 1.45 1x9uB1 LYS 96 HE2 -1.68 -0.13 -0.14 -0.04 2.99 1.00 1x9uB1 LYS 96 HE3 -0.86 -0.03 -0.06 -0.04 2.99 2.01 1x9uB1 LEU 97 H 0.63 0.68 0.34 -0.55 8.37 9.47 1x9uB1 LEU 97 HA 0.44 0.15 0.86 -0.75 4.35 5.04 1x9uB1 LEU 97 HB2 0.28 0.02 -0.18 -0.04 1.64 1.72 1x9uB1 LEU 97 HB3 0.32 -0.06 0.01 -0.04 1.64 1.87 1x9uB1 LEU 97 HG 0.19 0.00 -0.42 -0.04 1.64 1.37 1x9uB1 LEU 97 HD13 0.44 -0.01 -0.01 -0.04 0.93 1.32 1x9uB1 LEU 97 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1x9uB1 SER 98 H 0.22 0.28 0.13 -0.55 8.46 8.55 1x9uB1 SER 98 HA -0.36 0.24 0.99 -0.75 4.49 4.61 1x9uB1 SER 98 HB2 -0.64 -0.01 -0.02 -0.04 3.95 3.24 1x9uB1 SER 98 HB3 0.06 -0.01 0.12 -0.04 3.93 4.06 1x9uB1 ILE 99 H -0.30 0.61 0.34 -0.55 8.25 8.36 1x9uB1 ILE 99 HA -0.04 0.21 0.81 -0.75 4.18 4.40 1x9uB1 ILE 99 HB -0.36 -0.01 0.03 -0.04 1.89 1.51 1x9uB1 ILE 99 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.34 1x9uB1 ILE 99 HG13 -0.19 -0.06 -0.21 -0.04 1.21 0.71 1x9uB1 ILE 99 HG23 -0.38 -0.00 -0.24 -0.04 0.93 0.27 1x9uB1 ILE 99 HD13 -0.32 -0.00 -0.16 -0.04 0.88 0.35 1x9uB1 ASN 100 H 0.04 0.26 0.11 -0.55 8.53 8.39 1x9uB1 ASN 100 HA -0.09 0.15 0.71 -0.75 4.76 4.78 1x9uB1 ASN 100 HB2 -0.04 -0.00 -0.12 -0.04 2.88 2.68 1x9uB1 ASN 100 HB3 0.00 0.00 0.11 -0.04 2.79 2.86 1x9uB1 ASN 100 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 1x9uB1 ASN 100 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 1x9uB1 VAL 101 H -0.03 0.83 0.18 -0.55 8.24 8.67 1x9uB1 VAL 101 HA 0.08 0.24 0.61 -0.75 4.13 4.32 1x9uB1 VAL 101 HB 0.01 -0.00 0.18 -0.04 2.12 2.26 1x9uB1 VAL 101 HG13 0.05 -0.01 -0.41 -0.04 0.97 0.56 1x9uB1 VAL 101 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1x9uB1 VAL 102 H 0.05 0.71 0.45 -0.55 8.24 8.90 1x9uB1 VAL 102 HA 0.01 0.11 0.92 -0.75 4.13 4.42 1x9uB1 VAL 102 HB 0.00 -0.05 0.15 -0.04 2.12 2.18 1x9uB1 VAL 102 HG13 0.01 0.04 -0.19 -0.04 0.97 0.79 1x9uB1 VAL 102 HG23 0.00 0.04 -0.09 -0.04 0.95 0.87 1x9uB1 GLY 103 H 0.01 0.24 0.08 -0.55 8.43 8.21 1x9uB1 GLY 103 HA2 0.01 0.18 0.44 -0.51 4.01 4.13 1x9uB1 GLY 103 HA3 0.01 0.08 0.21 -0.51 4.01 3.80