============================================================================= 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. PHE 15 1.000 19.878 -5.183 198.098 -99.200 -91.000 HIS 25 0.900 34.849 -3.179 184.395 -99.200 -91.000 TYR 26 0.840 29.110 -4.511 179.373 -99.200 -91.000 PHE 36 1.000 26.463 -9.783 173.642 -99.200 -91.000 PHE 46 1.000 26.616 0.413 180.224 -99.200 -91.000 PHE 48 1.000 22.120 0.255 184.511 -99.200 -91.000 TRP 59 1.040 22.535 -5.996 181.524 -99.200 -91.000 TRP6 59 1.020 24.345 -4.603 182.080 -99.200 -91.000 TYR 80 0.840 11.510 -9.996 181.435 -99.200 -91.000 TYR 82 0.840 19.870 -5.914 172.921 -99.200 -91.000 HIS 87 0.900 21.871 -3.788 167.950 -99.200 -91.000 HIS 94 0.900 12.929 -15.406 167.582 -99.200 -91.000 PHE 99 1.000 24.163 -9.048 178.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9rB1 GLY 2 HA2 -0.91 -0.11 0.20 -0.51 4.01 2.68 3h9rB1 GLY 2 HA3 -0.85 -0.00 0.18 -0.51 4.01 2.83 3h9rB1 VAL 3 H -0.24 0.24 0.10 -0.55 8.24 7.79 3h9rB1 VAL 3 HA -0.07 0.34 0.90 -0.75 4.13 4.55 3h9rB1 VAL 3 HB -0.04 -0.07 -0.05 -0.04 2.12 1.92 3h9rB1 VAL 3 HG13 -0.08 -0.02 -0.02 -0.04 0.97 0.81 3h9rB1 VAL 3 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 3h9rB1 GLN 4 H -0.01 0.56 0.33 -0.55 8.47 8.81 3h9rB1 GLN 4 HA -0.02 0.14 0.82 -0.75 4.36 4.55 3h9rB1 GLN 4 HB2 0.01 -0.10 0.18 -0.04 2.15 2.20 3h9rB1 GLN 4 HB3 0.00 0.03 -0.02 -0.04 2.02 1.99 3h9rB1 GLN 4 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 3h9rB1 GLN 4 HG3 -0.02 0.01 -0.06 -0.04 2.39 2.28 3h9rB1 GLN 4 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 3h9rB1 GLN 4 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.59 3h9rB1 VAL 5 H -0.00 0.21 0.15 -0.55 8.24 8.04 3h9rB1 VAL 5 HA -0.00 0.22 0.91 -0.75 4.13 4.51 3h9rB1 VAL 5 HB 0.01 -0.00 0.14 -0.04 2.12 2.22 3h9rB1 VAL 5 HG13 0.00 0.00 -0.24 -0.04 0.97 0.70 3h9rB1 VAL 5 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.75 3h9rB1 GLU 6 H 0.01 0.61 0.21 -0.55 8.60 8.89 3h9rB1 GLU 6 HA 0.01 0.16 0.93 -0.75 4.29 4.63 3h9rB1 GLU 6 HB2 0.01 -0.00 0.02 -0.04 2.09 2.07 3h9rB1 GLU 6 HB3 0.01 -0.06 0.21 -0.04 1.99 2.10 3h9rB1 GLU 6 HG2 0.01 0.11 -0.22 -0.04 2.34 2.20 3h9rB1 GLU 6 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 3h9rB1 THR 7 H 0.01 0.20 0.10 -0.55 8.28 8.04 3h9rB1 THR 7 HA 0.00 0.07 0.62 -0.75 4.39 4.33 3h9rB1 THR 7 HB 0.01 -0.00 0.13 -0.04 4.32 4.41 3h9rB1 THR 7 HG23 0.00 0.02 -0.25 -0.04 1.22 0.95 3h9rB1 ILE 8 H 0.00 0.58 0.44 -0.55 8.25 8.72 3h9rB1 ILE 8 HA 0.00 0.15 0.85 -0.75 4.18 4.42 3h9rB1 ILE 8 HB 0.01 -0.03 -0.10 -0.04 1.89 1.72 3h9rB1 ILE 8 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 3h9rB1 ILE 8 HG13 0.01 0.02 -0.12 -0.04 1.21 1.08 3h9rB1 ILE 8 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 3h9rB1 ILE 8 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 3h9rB1 SER 9 H -0.00 0.45 0.32 -0.55 8.46 8.68 3h9rB1 SER 9 HA -0.00 0.14 0.33 -0.75 4.49 4.20 3h9rB1 SER 9 HB2 -0.00 0.10 0.07 -0.04 3.95 4.08 3h9rB1 SER 9 HB3 -0.00 0.09 0.17 -0.04 3.93 4.15 3h9rB1 PRO 10 HA -0.01 -0.07 0.35 -0.51 4.44 4.20 3h9rB1 PRO 10 HB2 -0.01 0.08 0.04 -0.04 2.28 2.35 3h9rB1 PRO 10 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 3h9rB1 PRO 10 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 3h9rB1 PRO 10 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 3h9rB1 PRO 10 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 3h9rB1 PRO 10 HD3 -0.00 0.13 0.02 -0.04 3.65 3.76 3h9rB1 GLY 11 H -0.04 -0.01 0.13 -0.55 8.43 7.96 3h9rB1 GLY 11 HA2 -0.05 0.21 0.54 -0.51 4.01 4.19 3h9rB1 GLY 11 HA3 -0.10 0.00 0.21 -0.51 4.01 3.62 3h9rB1 ASP 12 H -0.12 0.36 0.13 -0.55 8.40 8.22 3h9rB1 ASP 12 HA -0.05 0.20 0.53 -0.75 4.63 4.55 3h9rB1 ASP 12 HB2 -0.05 0.05 0.12 -0.04 2.71 2.78 3h9rB1 ASP 12 HB3 -0.07 0.11 0.13 -0.04 2.70 2.84 3h9rB1 GLY 13 H -0.18 -0.02 -0.24 -0.55 8.43 7.44 3h9rB1 GLY 13 HA2 -0.08 0.01 0.19 -0.51 4.01 3.62 3h9rB1 GLY 13 HA3 -0.01 0.15 0.32 -0.51 4.01 3.96 3h9rB1 ARG 14 H -0.29 -0.23 -0.18 -0.55 8.46 7.21 3h9rB1 ARG 14 HA 0.14 0.20 0.72 -0.75 4.34 4.64 3h9rB1 THR 15 H -0.24 -0.06 0.08 -0.55 8.28 7.52 3h9rB1 THR 15 HA -0.02 0.25 0.82 -0.75 4.39 4.69 3h9rB1 THR 15 HB -0.12 -0.16 0.26 -0.04 4.32 4.27 3h9rB1 THR 15 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 3h9rB1 PHE 16 H 0.21 0.28 0.10 -0.55 8.34 8.38 3h9rB1 PHE 16 HA -0.02 0.33 0.89 -0.75 4.62 5.08 3h9rB1 PHE 16 HB2 -0.01 -0.07 0.05 -0.04 3.15 3.07 3h9rB1 PHE 16 HB3 -0.01 0.29 0.02 -0.04 3.06 3.33 3h9rB1 PHE 16 HD2 -0.01 0.17 -0.33 -0.04 7.28 7.07 3h9rB1 PHE 16 HE2 -0.01 0.10 -0.31 -0.04 7.38 7.13 3h9rB1 PHE 16 HZ -0.01 0.01 -0.21 -0.04 7.32 7.07 3h9rB1 PRO 17 HA 0.01 -0.04 0.43 -0.51 4.44 4.32 3h9rB1 PRO 17 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.12 3h9rB1 PRO 17 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.89 3h9rB1 PRO 17 HG2 0.06 0.02 0.02 -0.04 2.03 2.08 3h9rB1 PRO 17 HG3 -0.00 -0.02 -0.05 -0.04 2.03 1.92 3h9rB1 PRO 17 HD2 0.12 0.45 0.34 -0.04 3.68 4.55 3h9rB1 PRO 17 HD3 -0.01 0.02 0.16 -0.04 3.65 3.78 3h9rB1 LYS 18 H 0.00 0.12 0.19 -0.55 8.42 8.18 3h9rB1 LYS 18 HA 0.03 0.20 0.83 -0.75 4.32 4.63 3h9rB1 LYS 18 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 3h9rB1 LYS 18 HB3 0.01 -0.08 0.14 -0.04 1.79 1.83 3h9rB1 LYS 18 HG2 0.05 0.17 -0.42 -0.04 1.46 1.22 3h9rB1 LYS 18 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.40 3h9rB1 LYS 18 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 3h9rB1 LYS 18 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 3h9rB1 LYS 18 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3h9rB1 LYS 18 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 3h9rB1 ARG 19 H 0.01 0.12 0.12 -0.55 8.46 8.16 3h9rB1 ARG 19 HA 0.01 0.06 0.33 -0.75 4.34 3.99 3h9rB1 ARG 19 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 3h9rB1 ARG 19 HB3 0.01 -0.01 0.14 -0.04 1.80 1.89 3h9rB1 ARG 19 HG2 0.00 0.00 -0.21 -0.04 1.67 1.43 3h9rB1 ARG 19 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 3h9rB1 ARG 19 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 3h9rB1 ARG 19 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3h9rB1 GLY 20 H 0.00 0.51 0.28 -0.55 8.43 8.67 3h9rB1 GLY 20 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 3h9rB1 GLY 20 HA3 -0.01 0.07 0.42 -0.51 4.01 3.98 3h9rB1 GLN 21 H -0.03 0.42 -0.13 -0.55 8.47 8.19 3h9rB1 GLN 21 HA -0.05 0.22 0.90 -0.75 4.36 4.68 3h9rB1 GLN 21 HB2 -0.05 0.02 0.15 -0.04 2.15 2.22 3h9rB1 GLN 21 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.87 3h9rB1 GLN 21 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 3h9rB1 GLN 21 HG3 -0.02 0.14 -0.07 -0.04 2.39 2.39 3h9rB1 GLN 21 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.87 3h9rB1 GLN 21 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 3h9rB1 THR 22 H -0.08 0.60 0.17 -0.55 8.28 8.42 3h9rB1 THR 22 HA -0.20 0.18 0.81 -0.75 4.39 4.43 3h9rB1 THR 22 HB -0.09 -0.02 0.14 -0.04 4.32 4.31 3h9rB1 THR 22 HG23 -0.13 -0.02 -0.32 -0.04 1.22 0.71 3h9rB1 CYS 23 H -0.54 0.59 0.31 -0.55 8.50 8.31 3h9rB1 CYS 23 HA -0.19 0.16 0.87 -0.75 4.58 4.66 3h9rB1 CYS 23 HB2 -1.07 -0.05 0.13 -0.04 2.97 1.93 3h9rB1 CYS 23 HB3 -0.24 0.02 -0.06 -0.04 2.97 2.65 3h9rB1 VAL 24 H -0.09 0.68 0.30 -0.55 8.24 8.58 3h9rB1 VAL 24 HA -0.05 0.26 0.89 -0.75 4.13 4.47 3h9rB1 VAL 24 HB -0.05 -0.08 0.14 -0.04 2.12 2.09 3h9rB1 VAL 24 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.70 3h9rB1 VAL 24 HG23 -0.07 0.02 -0.24 -0.04 0.95 0.62 3h9rB1 VAL 25 H 0.14 0.82 0.36 -0.55 8.24 9.01 3h9rB1 VAL 25 HA 0.08 0.22 1.26 -0.75 4.13 4.94 3h9rB1 VAL 25 HB 0.19 0.05 -0.01 -0.04 2.12 2.30 3h9rB1 VAL 25 HG13 0.13 -0.01 -0.33 -0.04 0.97 0.72 3h9rB1 VAL 25 HG23 0.71 -0.01 -0.25 -0.04 0.95 1.35 3h9rB1 HIS 26 H 0.19 0.47 0.37 -0.55 8.41 8.90 3h9rB1 HIS 26 HA 0.18 0.11 0.79 -0.75 4.63 4.96 3h9rB1 HIS 26 HB2 0.07 0.04 0.15 -0.04 3.26 3.49 3h9rB1 HIS 26 HB3 0.05 -0.00 -0.06 -0.04 3.20 3.15 3h9rB1 HIS 26 HD2 0.03 0.03 -0.05 -0.04 6.97 6.94 3h9rB1 HIS 26 HE1 0.02 0.11 -0.24 -0.04 7.75 7.59 3h9rB1 TYR 27 H 0.12 0.10 0.20 -0.55 8.29 8.15 3h9rB1 TYR 27 HA 0.21 0.53 1.19 -0.75 4.56 5.73 3h9rB1 TYR 27 HB2 0.61 0.04 -0.08 -0.04 3.06 3.60 3h9rB1 TYR 27 HB3 0.58 0.01 -0.27 -0.04 2.98 3.26 3h9rB1 TYR 27 HD2 0.38 0.03 -0.23 -0.04 7.15 7.29 3h9rB1 TYR 27 HE2 -0.10 0.06 -0.13 -0.04 6.85 6.63 3h9rB1 THR 28 H 0.27 0.69 0.36 -0.55 8.28 9.05 3h9rB1 THR 28 HA -0.02 0.12 0.97 -0.75 4.39 4.72 3h9rB1 THR 28 HB 0.02 -0.02 0.24 -0.04 4.32 4.52 3h9rB1 THR 28 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.08 3h9rB1 GLY 29 H -0.07 0.68 0.35 -0.55 8.43 8.84 3h9rB1 GLY 29 HA2 -0.59 0.17 0.97 -0.51 4.01 4.06 3h9rB1 GLY 29 HA3 -0.77 -0.03 0.36 -0.51 4.01 3.06 3h9rB1 MET 30 H -0.47 0.57 0.40 -0.55 8.47 8.42 3h9rB1 MET 30 HA -0.14 0.17 0.91 -0.75 4.52 4.69 3h9rB1 MET 30 HB2 -0.09 0.06 0.02 -0.04 2.15 2.11 3h9rB1 MET 30 HB3 -0.04 -0.04 -0.24 -0.04 2.03 1.67 3h9rB1 MET 30 HG2 -0.09 0.03 -0.30 -0.04 2.63 2.23 3h9rB1 MET 30 HG3 -0.16 -0.12 -0.67 -0.04 2.56 1.57 3h9rB1 MET 30 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.92 3h9rB1 LEU 31 H 0.11 0.56 0.17 -0.55 8.37 8.66 3h9rB1 LEU 31 HA 0.09 0.21 0.81 -0.75 4.35 4.70 3h9rB1 LEU 31 HB2 0.06 -0.11 0.16 -0.04 1.64 1.70 3h9rB1 LEU 31 HB3 0.04 -0.09 0.24 -0.04 1.64 1.79 3h9rB1 LEU 31 HG 0.15 0.11 0.06 -0.04 1.64 1.93 3h9rB1 LEU 31 HD13 -0.00 0.02 0.07 -0.04 0.93 0.98 3h9rB1 LEU 31 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 3h9rB1 GLU 32 H 0.04 0.22 0.23 -0.55 8.60 8.55 3h9rB1 GLU 32 HA 0.03 0.09 0.31 -0.75 4.29 3.96 3h9rB1 GLU 32 HB2 0.04 0.10 0.21 -0.04 2.09 2.40 3h9rB1 GLU 32 HB3 0.03 -0.06 0.14 -0.04 1.99 2.06 3h9rB1 GLU 32 HG2 0.02 0.02 -0.15 -0.04 2.34 2.20 3h9rB1 GLU 32 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 3h9rB1 ASP 33 H 0.02 0.04 -0.12 -0.55 8.40 7.80 3h9rB1 ASP 33 HA 0.01 0.19 0.64 -0.75 4.63 4.72 3h9rB1 ASP 33 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 3h9rB1 ASP 33 HB3 0.01 0.02 0.08 -0.04 2.70 2.78 3h9rB1 GLY 34 H 0.02 0.47 -0.57 -0.55 8.43 7.80 3h9rB1 GLY 34 HA2 -0.00 0.06 0.19 -0.51 4.01 3.75 3h9rB1 GLY 34 HA3 0.00 0.16 0.54 -0.51 4.01 4.20 3h9rB1 LYS 35 H 0.02 -0.00 -0.26 -0.55 8.42 7.63 3h9rB1 LYS 35 HA 0.01 0.08 0.41 -0.75 4.32 4.06 3h9rB1 LYS 35 HB2 0.02 0.03 0.04 -0.04 1.87 1.91 3h9rB1 LYS 35 HB3 0.05 -0.12 0.11 -0.04 1.79 1.79 3h9rB1 LYS 35 HG2 0.05 0.14 -0.40 -0.04 1.46 1.21 3h9rB1 LYS 35 HG3 0.02 0.01 -0.02 -0.04 1.46 1.44 3h9rB1 LYS 35 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 3h9rB1 LYS 35 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 3h9rB1 LYS 35 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 3h9rB1 LYS 35 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3h9rB1 LYS 36 H -0.01 0.13 0.26 -0.55 8.42 8.24 3h9rB1 LYS 36 HA -0.14 0.18 0.63 -0.75 4.32 4.25 3h9rB1 LYS 36 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 3h9rB1 LYS 36 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.88 3h9rB1 LYS 36 HG2 -0.07 -0.01 -0.30 -0.04 1.46 1.04 3h9rB1 LYS 36 HG3 -0.16 0.04 -0.00 -0.04 1.46 1.29 3h9rB1 LYS 36 HD2 -0.09 -0.09 -0.12 -0.04 1.69 1.34 3h9rB1 LYS 36 HD3 -0.07 0.03 -0.01 -0.04 1.68 1.58 3h9rB1 LYS 36 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 3h9rB1 LYS 36 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 3h9rB1 PHE 37 H -0.46 0.39 0.36 -0.55 8.34 8.07 3h9rB1 PHE 37 HA -0.02 0.24 0.96 -0.75 4.62 5.04 3h9rB1 PHE 37 HB2 -0.03 0.00 0.10 -0.04 3.15 3.18 3h9rB1 PHE 37 HB3 -0.04 0.05 0.00 -0.04 3.06 3.03 3h9rB1 PHE 37 HD2 -0.05 0.01 -0.24 -0.04 7.28 6.96 3h9rB1 PHE 37 HE2 -0.11 0.04 -0.23 -0.04 7.38 7.05 3h9rB1 PHE 37 HZ -0.14 -0.05 -0.11 -0.04 7.32 6.98 3h9rB1 ASP 38 H -0.42 0.33 0.23 -0.55 8.40 8.00 3h9rB1 ASP 38 HA -0.01 0.11 0.54 -0.75 4.63 4.52 3h9rB1 ASP 38 HB2 0.23 0.18 -0.33 -0.04 2.71 2.76 3h9rB1 ASP 38 HB3 0.03 -0.12 -0.06 -0.04 2.70 2.51 3h9rB1 SER 39 H -0.08 0.32 0.18 -0.55 8.46 8.32 3h9rB1 SER 39 HA -0.36 0.22 0.74 -0.75 4.49 4.34 3h9rB1 SER 39 HB2 -0.12 0.12 0.09 -0.04 3.95 4.00 3h9rB1 SER 39 HB3 -0.11 -0.02 0.16 -0.04 3.93 3.91 3h9rB1 SER 40 H -0.90 0.44 0.31 -0.55 8.46 7.76 3h9rB1 SER 40 HA -0.10 0.17 0.65 -0.75 4.49 4.45 3h9rB1 SER 40 HB2 0.16 0.35 0.19 -0.04 3.95 4.61 3h9rB1 SER 40 HB3 -0.21 0.02 0.18 -0.04 3.93 3.89 3h9rB1 ARG 41 H -0.20 0.13 -0.19 -0.55 8.46 7.66 3h9rB1 ARG 41 HA -0.34 0.15 0.69 -0.75 4.34 4.09 3h9rB1 ARG 41 HB2 -0.16 0.01 0.01 -0.04 1.90 1.72 3h9rB1 ARG 41 HB3 -0.21 0.08 0.01 -0.04 1.80 1.64 3h9rB1 ARG 41 HG2 -0.63 -0.01 -0.06 -0.04 1.67 0.93 3h9rB1 ARG 41 HG3 -0.19 0.01 -0.07 -0.04 1.67 1.38 3h9rB1 ARG 41 HD2 -0.09 0.02 -0.10 -0.04 3.22 3.00 3h9rB1 ARG 41 HD3 -0.14 0.04 -0.05 -0.04 3.22 3.02 3h9rB1 ASP 42 H -0.11 0.12 -0.17 -0.55 8.40 7.70 3h9rB1 ASP 42 HA -0.05 0.09 0.40 -0.75 4.63 4.32 3h9rB1 ASP 42 HB2 -0.05 0.15 0.13 -0.04 2.71 2.90 3h9rB1 ASP 42 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 3h9rB1 ARG 43 H -0.03 -0.01 -0.65 -0.55 8.46 7.22 3h9rB1 ARG 43 HA 0.00 0.24 0.86 -0.75 4.34 4.70 3h9rB1 ARG 43 HB2 0.03 0.03 0.07 -0.04 1.90 1.98 3h9rB1 ARG 43 HB3 0.01 0.01 -0.06 -0.04 1.80 1.72 3h9rB1 ARG 43 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 3h9rB1 ARG 43 HG3 0.04 0.03 -0.03 -0.04 1.67 1.67 3h9rB1 ARG 43 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 3h9rB1 ARG 43 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3h9rB1 ASN 44 H 0.00 0.07 -0.27 -0.55 8.53 7.78 3h9rB1 ASN 44 HA 0.11 -0.02 0.37 -0.75 4.76 4.47 3h9rB1 ASN 44 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 3h9rB1 ASN 44 HB3 0.04 0.11 0.04 -0.04 2.79 2.93 3h9rB1 ASN 44 HD21 0.04 -0.04 0.05 -0.04 7.03 7.04 3h9rB1 ASN 44 HD22 0.03 0.02 0.07 -0.04 7.74 7.82 3h9rB1 LYS 45 H 0.16 0.29 -0.12 -0.55 8.42 8.19 3h9rB1 LYS 45 HA 0.07 0.17 0.68 -0.75 4.32 4.49 3h9rB1 LYS 45 HB2 0.07 0.12 -0.19 -0.04 1.87 1.83 3h9rB1 LYS 45 HB3 0.09 -0.10 0.09 -0.04 1.79 1.83 3h9rB1 LYS 45 HG2 0.07 0.08 -0.05 -0.04 1.46 1.52 3h9rB1 LYS 45 HG3 0.05 0.03 0.08 -0.04 1.46 1.57 3h9rB1 LYS 45 HD2 0.08 -0.05 -0.01 -0.04 1.69 1.66 3h9rB1 LYS 45 HD3 0.06 -0.03 0.00 -0.04 1.68 1.67 3h9rB1 LYS 45 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 3h9rB1 LYS 45 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 3h9rB1 PRO 46 HA -0.25 0.02 0.56 -0.51 4.44 4.27 3h9rB1 PRO 46 HB2 -0.05 -0.01 -0.06 -0.04 2.28 2.11 3h9rB1 PRO 46 HB3 -0.18 0.02 -0.04 -0.04 2.02 1.78 3h9rB1 PRO 46 HG2 -0.07 0.03 -0.00 -0.04 2.03 1.95 3h9rB1 PRO 46 HG3 -0.29 0.01 -0.02 -0.04 2.03 1.69 3h9rB1 PRO 46 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 3h9rB1 PRO 46 HD3 0.03 0.16 -0.08 -0.04 3.65 3.72 3h9rB1 PHE 47 H 0.28 0.54 0.42 -0.55 8.34 9.03 3h9rB1 PHE 47 HA 0.14 0.14 0.76 -0.75 4.62 4.91 3h9rB1 PHE 47 HB2 0.44 -0.00 0.09 -0.04 3.15 3.64 3h9rB1 PHE 47 HB3 0.47 -0.04 0.12 -0.04 3.06 3.57 3h9rB1 PHE 47 HD2 0.30 -0.01 -0.06 -0.04 7.28 7.47 3h9rB1 PHE 47 HE2 -0.14 -0.03 -0.09 -0.04 7.38 7.08 3h9rB1 PHE 47 HZ -0.17 0.01 -0.10 -0.04 7.32 7.02 3h9rB1 LYS 48 H -0.44 0.22 0.20 -0.55 8.42 7.84 3h9rB1 LYS 48 HA -0.21 0.46 1.10 -0.75 4.32 4.91 3h9rB1 LYS 48 HB2 -0.14 -0.03 0.01 -0.04 1.87 1.67 3h9rB1 LYS 48 HB3 -0.14 -0.02 -0.14 -0.04 1.79 1.45 3h9rB1 LYS 48 HG2 -0.07 0.00 -0.26 -0.04 1.46 1.08 3h9rB1 LYS 48 HG3 -0.05 0.07 -0.25 -0.04 1.46 1.19 3h9rB1 LYS 48 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 3h9rB1 LYS 48 HD3 -0.06 -0.02 -0.14 -0.04 1.68 1.41 3h9rB1 LYS 48 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 3h9rB1 LYS 48 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.91 3h9rB1 PHE 49 H -0.35 0.54 0.28 -0.55 8.34 8.25 3h9rB1 PHE 49 HA -0.17 0.13 0.65 -0.75 4.62 4.47 3h9rB1 PHE 49 HB2 -0.05 -0.05 -0.01 -0.04 3.15 3.00 3h9rB1 PHE 49 HB3 -0.34 0.08 -0.31 -0.04 3.06 2.44 3h9rB1 PHE 49 HD2 0.05 0.03 -0.34 -0.04 7.28 6.99 3h9rB1 PHE 49 HE2 0.21 -0.01 -0.19 -0.04 7.38 7.35 3h9rB1 PHE 49 HZ 0.13 0.05 -0.18 -0.04 7.32 7.28 3h9rB1 MET 50 H 0.09 0.16 0.12 -0.55 8.47 8.30 3h9rB1 MET 50 HA -0.14 0.35 0.93 -0.75 4.52 4.91 3h9rB1 MET 50 HB2 -0.03 0.02 -0.08 -0.04 2.15 2.01 3h9rB1 MET 50 HB3 0.02 -0.06 0.03 -0.04 2.03 1.98 3h9rB1 MET 50 HG2 0.00 0.01 -0.35 -0.04 2.63 2.26 3h9rB1 MET 50 HG3 -0.04 0.06 -0.38 -0.04 2.56 2.17 3h9rB1 MET 50 HE3 -0.03 -0.00 -0.11 -0.04 2.10 1.91 3h9rB1 LEU 51 H -0.08 0.63 0.25 -0.55 8.37 8.63 3h9rB1 LEU 51 HA 0.21 -0.04 0.38 -0.75 4.35 4.15 3h9rB1 LEU 51 HB2 -0.05 0.14 0.09 -0.04 1.64 1.78 3h9rB1 LEU 51 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.46 3h9rB1 LEU 51 HG 0.12 -0.07 -0.05 -0.04 1.64 1.61 3h9rB1 LEU 51 HD13 0.23 0.02 -0.08 -0.04 0.93 1.05 3h9rB1 LEU 51 HD23 0.05 -0.00 -0.29 -0.04 0.89 0.61 3h9rB1 GLY 52 H 0.11 0.08 0.24 -0.55 8.43 8.31 3h9rB1 GLY 52 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 3h9rB1 GLY 52 HA3 0.03 0.13 0.60 -0.51 4.01 4.27 3h9rB1 LYS 53 H 0.08 0.09 0.04 -0.55 8.42 8.07 3h9rB1 LYS 53 HA 0.02 0.26 0.82 -0.75 4.32 4.67 3h9rB1 LYS 53 HB2 0.06 0.09 0.00 -0.04 1.87 1.98 3h9rB1 LYS 53 HB3 0.03 0.02 0.05 -0.04 1.79 1.86 3h9rB1 LYS 53 HG2 0.02 0.09 -0.07 -0.04 1.46 1.46 3h9rB1 LYS 53 HG3 0.02 -0.01 -0.28 -0.04 1.46 1.15 3h9rB1 LYS 53 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 3h9rB1 LYS 53 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 3h9rB1 LYS 53 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3h9rB1 LYS 53 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3h9rB1 GLN 54 H 0.05 -0.09 0.09 -0.55 8.47 7.97 3h9rB1 GLN 54 HA -0.00 0.00 0.31 -0.75 4.36 3.92 3h9rB1 GLN 54 HB2 -0.01 0.28 -0.02 -0.04 2.15 2.36 3h9rB1 GLN 54 HB3 -0.03 0.02 0.22 -0.04 2.02 2.19 3h9rB1 GLN 54 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3h9rB1 GLN 54 HG3 -0.00 -0.00 -0.23 -0.04 2.39 2.11 3h9rB1 GLN 54 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3h9rB1 GLN 54 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.64 3h9rB1 GLU 55 H 0.05 -0.03 -0.08 -0.55 8.60 8.00 3h9rB1 GLU 55 HA -0.01 0.19 0.41 -0.75 4.29 4.13 3h9rB1 GLU 55 HB2 0.13 -0.07 0.05 -0.04 2.09 2.16 3h9rB1 GLU 55 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 3h9rB1 GLU 55 HG2 0.03 0.10 -0.05 -0.04 2.34 2.38 3h9rB1 GLU 55 HG3 0.05 -0.07 -0.16 -0.04 2.34 2.12 3h9rB1 VAL 56 H -0.09 -0.01 -0.22 -0.55 8.24 7.37 3h9rB1 VAL 56 HA -0.26 0.27 0.90 -0.75 4.13 4.29 3h9rB1 VAL 56 HB -0.47 -0.04 0.04 -0.04 2.12 1.61 3h9rB1 VAL 56 HG13 -0.48 0.01 -0.23 -0.04 0.97 0.23 3h9rB1 VAL 56 HG23 -0.35 -0.01 -0.18 -0.04 0.95 0.37 3h9rB1 ILE 57 H -0.39 0.11 0.07 -0.55 8.25 7.50 3h9rB1 ILE 57 HA -0.25 0.17 0.48 -0.75 4.18 3.82 3h9rB1 ILE 57 HB -0.21 0.21 0.14 -0.04 1.89 2.00 3h9rB1 ILE 57 HG12 -0.51 0.01 0.07 -0.04 1.49 1.02 3h9rB1 ILE 57 HG13 -0.10 -0.33 -0.06 -0.04 1.21 0.69 3h9rB1 ILE 57 HG23 -0.82 0.03 -0.04 -0.04 0.93 0.06 3h9rB1 ILE 57 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.86 3h9rB1 ARG 58 H -0.10 0.26 0.14 -0.55 8.46 8.21 3h9rB1 ARG 58 HA -0.00 0.04 0.24 -0.75 4.34 3.86 3h9rB1 ARG 58 HB2 -0.13 0.07 0.17 -0.04 1.90 1.96 3h9rB1 ARG 58 HB3 -0.10 0.03 0.16 -0.04 1.80 1.84 3h9rB1 ARG 58 HG2 0.07 -0.05 -0.06 -0.04 1.67 1.59 3h9rB1 ARG 58 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.63 3h9rB1 ARG 58 HD2 -0.22 0.02 0.02 -0.04 3.22 3.00 3h9rB1 ARG 58 HD3 -0.67 0.04 0.01 -0.04 3.22 2.56 3h9rB1 GLY 59 H 0.14 0.65 -0.03 -0.55 8.43 8.65 3h9rB1 GLY 59 HA2 0.21 0.05 0.33 -0.51 4.01 4.09 3h9rB1 GLY 59 HA3 0.19 0.09 0.22 -0.51 4.01 4.01 3h9rB1 TRP 60 H 0.23 0.23 -0.32 -0.55 7.97 7.57 3h9rB1 TRP 60 HA -0.12 0.06 0.32 -0.75 4.62 4.12 3h9rB1 TRP 60 HB2 -0.30 0.09 0.04 -0.04 3.23 3.02 3h9rB1 TRP 60 HB3 -0.38 0.01 -0.19 -0.04 3.23 2.62 3h9rB1 TRP 60 HD1 -0.55 -0.03 -0.13 -0.04 7.22 6.48 3h9rB1 TRP 60 HE1 -2.58 -0.00 -0.12 -0.04 10.20 7.47 3h9rB1 TRP 60 HE3 -0.55 -0.00 -0.19 -0.04 7.59 6.81 3h9rB1 TRP 60 HZ2 -0.25 -0.04 -0.16 -0.04 7.44 6.95 3h9rB1 TRP 60 HZ3 0.38 0.04 -0.19 -0.04 7.13 7.33 3h9rB1 TRP 60 HH2 0.02 -0.03 -0.19 -0.04 7.19 6.96 3h9rB1 GLU 61 H 0.11 0.42 -0.24 -0.55 8.60 8.35 3h9rB1 GLU 61 HA 0.21 0.00 0.33 -0.75 4.29 4.08 3h9rB1 GLU 61 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.06 3h9rB1 GLU 61 HB3 0.07 0.18 0.06 -0.04 1.99 2.26 3h9rB1 GLU 61 HG2 0.08 0.06 -0.08 -0.04 2.34 2.36 3h9rB1 GLU 61 HG3 0.14 0.02 -0.03 -0.04 2.34 2.44 3h9rB1 GLU 62 H 0.11 0.49 -0.17 -0.55 8.60 8.48 3h9rB1 GLU 62 HA 0.07 0.07 0.50 -0.75 4.29 4.18 3h9rB1 GLU 62 HB2 0.10 0.03 0.10 -0.04 2.09 2.28 3h9rB1 GLU 62 HB3 0.06 0.01 -0.05 -0.04 1.99 1.97 3h9rB1 GLU 62 HG2 0.08 -0.01 -0.01 -0.04 2.34 2.36 3h9rB1 GLU 62 HG3 0.13 0.06 0.01 -0.04 2.34 2.50 3h9rB1 GLY 63 H 0.03 0.55 -0.13 -0.55 8.43 8.33 3h9rB1 GLY 63 HA2 -0.01 0.03 0.22 -0.51 4.01 3.75 3h9rB1 GLY 63 HA3 -0.06 0.06 0.21 -0.51 4.01 3.71 3h9rB1 VAL 64 H -0.02 0.67 -0.12 -0.55 8.24 8.21 3h9rB1 VAL 64 HA -0.04 0.04 0.43 -0.75 4.13 3.81 3h9rB1 VAL 64 HB 0.23 0.07 0.00 -0.04 2.12 2.37 3h9rB1 VAL 64 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 3h9rB1 VAL 64 HG23 -0.27 -0.01 -0.08 -0.04 0.95 0.54 3h9rB1 ALA 65 H 0.09 0.31 -0.36 -0.55 8.40 7.89 3h9rB1 ALA 65 HA 0.09 0.03 0.44 -0.75 4.34 4.15 3h9rB1 ALA 65 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3h9rB1 GLN 66 H 0.06 0.28 -0.63 -0.55 8.47 7.63 3h9rB1 GLN 66 HA 0.07 0.08 0.59 -0.75 4.36 4.34 3h9rB1 GLN 66 HB2 0.03 0.15 0.07 -0.04 2.15 2.37 3h9rB1 GLN 66 HB3 0.05 -0.10 0.11 -0.04 2.02 2.04 3h9rB1 GLN 66 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 3h9rB1 GLN 66 HG3 0.01 0.04 -0.07 -0.04 2.39 2.32 3h9rB1 GLN 66 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 3h9rB1 GLN 66 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 3h9rB1 MET 67 H 0.12 0.55 -0.43 -0.55 8.47 8.16 3h9rB1 MET 67 HA 0.09 0.08 0.91 -0.75 4.52 4.85 3h9rB1 MET 67 HB2 -0.00 0.10 0.06 -0.04 2.15 2.27 3h9rB1 MET 67 HB3 -0.02 -0.06 0.03 -0.04 2.03 1.93 3h9rB1 MET 67 HG2 -0.00 -0.06 -0.17 -0.04 2.63 2.36 3h9rB1 MET 67 HG3 0.01 0.22 -0.17 -0.04 2.56 2.57 3h9rB1 MET 67 HE3 -0.04 -0.00 -0.12 -0.04 2.10 1.90 3h9rB1 SER 68 H -0.14 0.09 0.18 -0.55 8.46 8.05 3h9rB1 SER 68 HA -0.50 0.48 0.88 -0.75 4.49 4.60 3h9rB1 SER 68 HB2 -0.63 -0.24 0.03 -0.04 3.95 3.07 3h9rB1 SER 68 HB3 -1.46 0.15 -0.20 -0.04 3.93 2.39 3h9rB1 VAL 69 H -0.21 0.40 0.32 -0.55 8.24 8.19 3h9rB1 VAL 69 HA -0.08 0.07 0.23 -0.75 4.13 3.59 3h9rB1 VAL 69 HB -0.10 -0.11 0.21 -0.04 2.12 2.09 3h9rB1 VAL 69 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 3h9rB1 VAL 69 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.86 3h9rB1 GLY 70 H -0.05 0.74 0.27 -0.55 8.43 8.85 3h9rB1 GLY 70 HA2 -0.02 0.04 0.43 -0.51 4.01 3.95 3h9rB1 GLY 70 HA3 -0.04 0.06 0.80 -0.51 4.01 4.32 3h9rB1 GLN 71 H -0.06 0.34 -0.02 -0.55 8.47 8.19 3h9rB1 GLN 71 HA -0.03 0.29 0.06 -0.75 4.36 3.93 3h9rB1 GLN 71 HB2 -0.06 -0.17 0.20 -0.04 2.15 2.08 3h9rB1 GLN 71 HB3 -0.05 -0.03 0.15 -0.04 2.02 2.04 3h9rB1 GLN 71 HG2 -0.01 0.05 -0.31 -0.04 2.40 2.08 3h9rB1 GLN 71 HG3 -0.02 0.08 0.07 -0.04 2.39 2.48 3h9rB1 GLN 71 HE21 0.03 0.08 -0.04 -0.04 6.97 7.00 3h9rB1 GLN 71 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 3h9rB1 ARG 72 H -0.01 0.55 0.36 -0.55 8.46 8.81 3h9rB1 ARG 72 HA 0.00 0.30 1.12 -0.75 4.34 5.00 3h9rB1 ARG 72 HB2 0.01 0.07 0.03 -0.04 1.90 1.97 3h9rB1 ARG 72 HB3 0.00 -0.08 0.14 -0.04 1.80 1.82 3h9rB1 ARG 72 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.44 3h9rB1 ARG 72 HG3 0.02 0.04 -0.13 -0.04 1.67 1.56 3h9rB1 ARG 72 HD2 0.02 0.00 -0.09 -0.04 3.22 3.11 3h9rB1 ARG 72 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 3h9rB1 ALA 73 H -0.01 0.67 0.37 -0.55 8.40 8.89 3h9rB1 ALA 73 HA 0.00 0.09 0.94 -0.75 4.34 4.62 3h9rB1 ALA 73 HB3 -0.02 -0.00 -0.20 -0.04 1.41 1.16 3h9rB1 LYS 74 H 0.01 0.75 0.34 -0.55 8.42 8.96 3h9rB1 LYS 74 HA 0.04 0.22 0.98 -0.75 4.32 4.80 3h9rB1 LYS 74 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 3h9rB1 LYS 74 HB3 0.02 -0.06 0.15 -0.04 1.79 1.87 3h9rB1 LYS 74 HG2 0.03 -0.02 -0.17 -0.04 1.46 1.27 3h9rB1 LYS 74 HG3 0.04 0.03 -0.11 -0.04 1.46 1.38 3h9rB1 LYS 74 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 3h9rB1 LYS 74 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 3h9rB1 LYS 74 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.87 3h9rB1 LYS 74 HE3 0.01 0.00 -0.12 -0.04 2.99 2.85 3h9rB1 LEU 75 H 0.08 0.80 0.39 -0.55 8.37 9.09 3h9rB1 LEU 75 HA 0.03 0.38 0.89 -0.75 4.35 4.88 3h9rB1 LEU 75 HB2 0.05 -0.00 0.19 -0.04 1.64 1.84 3h9rB1 LEU 75 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 3h9rB1 LEU 75 HG -0.07 0.05 -0.12 -0.04 1.64 1.46 3h9rB1 LEU 75 HD13 -0.08 0.05 -0.35 -0.04 0.93 0.50 3h9rB1 LEU 75 HD23 -0.47 -0.03 -0.16 -0.04 0.89 0.20 3h9rB1 THR 76 H 0.05 0.44 0.27 -0.55 8.28 8.49 3h9rB1 THR 76 HA 0.11 0.32 1.10 -0.75 4.39 5.16 3h9rB1 THR 76 HB 0.03 -0.08 0.16 -0.04 4.32 4.39 3h9rB1 THR 76 HG23 0.05 0.01 -0.11 -0.04 1.22 1.12 3h9rB1 ILE 77 H 0.17 0.83 0.28 -0.55 8.25 8.98 3h9rB1 ILE 77 HA 0.07 0.24 0.91 -0.75 4.18 4.64 3h9rB1 ILE 77 HB 0.32 -0.05 0.05 -0.04 1.89 2.16 3h9rB1 ILE 77 HG12 0.14 0.05 -0.30 -0.04 1.49 1.34 3h9rB1 ILE 77 HG13 0.29 0.07 -0.37 -0.04 1.21 1.16 3h9rB1 ILE 77 HG23 0.20 0.02 -0.19 -0.04 0.93 0.92 3h9rB1 ILE 77 HD13 0.33 -0.05 -0.23 -0.04 0.88 0.90 3h9rB1 SER 78 H 0.02 0.66 0.32 -0.55 8.46 8.91 3h9rB1 SER 78 HA 0.09 0.11 0.57 -0.75 4.49 4.51 3h9rB1 SER 78 HB2 0.06 0.01 0.12 -0.04 3.95 4.09 3h9rB1 SER 78 HB3 0.01 0.12 0.10 -0.04 3.93 4.12 3h9rB1 PRO 79 HA 0.12 0.07 0.35 -0.51 4.44 4.47 3h9rB1 PRO 79 HB2 0.12 0.01 -0.09 -0.04 2.28 2.28 3h9rB1 PRO 79 HB3 0.12 0.01 -0.01 -0.04 2.02 2.10 3h9rB1 PRO 79 HG2 0.11 0.07 -0.08 -0.04 2.03 2.08 3h9rB1 PRO 79 HG3 0.11 0.10 -0.58 -0.04 2.03 1.62 3h9rB1 PRO 79 HD2 0.09 0.10 0.13 -0.04 3.68 3.96 3h9rB1 PRO 79 HD3 0.09 0.16 0.05 -0.04 3.65 3.90 3h9rB1 ASP 80 H 0.15 0.18 -0.23 -0.55 8.40 7.94 3h9rB1 ASP 80 HA 0.05 0.04 0.41 -0.75 4.63 4.38 3h9rB1 ASP 80 HB2 0.30 0.04 -0.03 -0.04 2.71 2.97 3h9rB1 ASP 80 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 3h9rB1 TYR 81 H 0.32 0.42 -0.35 -0.55 8.29 8.13 3h9rB1 TYR 81 HA -0.01 0.14 0.78 -0.75 4.56 4.71 3h9rB1 TYR 81 HB2 0.05 0.20 0.07 -0.04 3.06 3.33 3h9rB1 TYR 81 HB3 0.03 -0.21 0.09 -0.04 2.98 2.85 3h9rB1 TYR 81 HD2 0.02 -0.10 -0.21 -0.04 7.15 6.81 3h9rB1 TYR 81 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 3h9rB1 ALA 82 H 0.09 0.35 -0.40 -0.55 8.40 7.88 3h9rB1 ALA 82 HA -0.07 0.03 0.76 -0.75 4.34 4.31 3h9rB1 ALA 82 HB3 0.22 0.01 0.00 -0.04 1.41 1.60 3h9rB1 TYR 83 H 0.22 0.18 0.13 -0.55 8.29 8.27 3h9rB1 TYR 83 HA -0.03 0.22 0.61 -0.75 4.56 4.60 3h9rB1 TYR 83 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 3h9rB1 TYR 83 HB3 -0.04 0.10 -0.03 -0.04 2.98 2.97 3h9rB1 TYR 83 HD2 -0.07 0.04 -0.07 -0.04 7.15 7.01 3h9rB1 TYR 83 HE2 -0.18 0.01 -0.06 -0.04 6.85 6.58 3h9rB1 GLY 84 H 0.07 0.26 -0.11 -0.55 8.43 8.10 3h9rB1 GLY 84 HA2 0.06 0.07 0.13 -0.51 4.01 3.77 3h9rB1 GLY 84 HA3 0.03 0.03 0.19 -0.51 4.01 3.75 3h9rB1 ALA 85 H 0.04 0.17 0.16 -0.55 8.40 8.23 3h9rB1 ALA 85 HA -0.18 0.03 0.55 -0.75 4.34 3.99 3h9rB1 ALA 85 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3h9rB1 THR 86 H -0.01 0.09 -0.04 -0.55 8.28 7.77 3h9rB1 THR 86 HA -0.05 0.03 0.23 -0.75 4.39 3.84 3h9rB1 THR 86 HB 0.03 0.13 0.16 -0.04 4.32 4.60 3h9rB1 THR 86 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 3h9rB1 GLY 87 H 0.02 0.37 -0.12 -0.55 8.43 8.16 3h9rB1 GLY 87 HA2 0.04 -0.12 0.11 -0.51 4.01 3.53 3h9rB1 GLY 87 HA3 -0.05 0.24 0.23 -0.51 4.01 3.93 3h9rB1 HIS 88 H -0.10 0.45 0.20 -0.55 8.41 8.42 3h9rB1 HIS 88 HA -0.10 0.22 0.74 -0.75 4.63 4.73 3h9rB1 HIS 88 HB2 -0.57 -0.04 -0.04 -0.04 3.26 2.58 3h9rB1 HIS 88 HB3 -0.38 -0.18 0.18 -0.04 3.20 2.78 3h9rB1 HIS 88 HD2 -0.18 -0.03 -0.05 -0.04 6.97 6.67 3h9rB1 HIS 88 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 3h9rB1 PRO 89 HA -0.12 0.04 0.22 -0.51 4.44 4.06 3h9rB1 PRO 89 HB2 -0.17 0.02 0.04 -0.04 2.28 2.12 3h9rB1 PRO 89 HB3 -0.10 0.02 0.05 -0.04 2.02 1.95 3h9rB1 PRO 89 HG2 -0.13 0.02 0.05 -0.04 2.03 1.93 3h9rB1 PRO 89 HG3 -0.08 0.08 0.03 -0.04 2.03 2.02 3h9rB1 PRO 89 HD2 -0.33 0.08 0.14 -0.04 3.68 3.52 3h9rB1 PRO 89 HD3 -0.06 0.28 -0.08 -0.04 3.65 3.75 3h9rB1 GLY 90 H -0.09 0.12 0.10 -0.55 8.43 8.01 3h9rB1 GLY 90 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 3h9rB1 GLY 90 HA3 -0.09 0.08 0.48 -0.51 4.01 3.97 3h9rB1 ILE 91 H -0.14 0.48 -0.28 -0.55 8.25 7.76 3h9rB1 ILE 91 HA -0.08 0.15 0.71 -0.75 4.18 4.21 3h9rB1 ILE 91 HB -0.12 0.03 -0.01 -0.04 1.89 1.75 3h9rB1 ILE 91 HG12 -0.05 0.13 -0.30 -0.04 1.49 1.23 3h9rB1 ILE 91 HG13 -0.01 -0.06 -0.04 -0.04 1.21 1.07 3h9rB1 ILE 91 HG23 -0.23 -0.02 -0.20 -0.04 0.93 0.44 3h9rB1 ILE 91 HD13 0.03 -0.01 0.14 -0.04 0.88 0.99 3h9rB1 ILE 92 H -0.20 0.47 0.25 -0.55 8.25 8.22 3h9rB1 ILE 92 HA -0.28 0.24 1.01 -0.75 4.18 4.40 3h9rB1 ILE 92 HB -0.28 -0.24 0.17 -0.04 1.89 1.50 3h9rB1 ILE 92 HG12 -0.61 0.00 -0.01 -0.04 1.49 0.83 3h9rB1 ILE 92 HG13 -0.78 -0.04 -0.04 -0.04 1.21 0.30 3h9rB1 ILE 92 HG23 -0.15 0.07 -0.05 -0.04 0.93 0.76 3h9rB1 ILE 92 HD13 -1.37 0.03 -0.24 -0.04 0.88 -0.74 3h9rB1 PRO 93 HA -0.07 0.10 0.44 -0.51 4.44 4.39 3h9rB1 PRO 93 HB2 -0.03 0.08 -0.14 -0.04 2.28 2.16 3h9rB1 PRO 93 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 3h9rB1 PRO 93 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 3h9rB1 PRO 93 HG3 -0.05 0.04 -0.03 -0.04 2.03 1.96 3h9rB1 PRO 93 HD2 -0.08 0.01 0.17 -0.04 3.68 3.74 3h9rB1 PRO 93 HD3 -0.11 0.35 0.09 -0.04 3.65 3.95 3h9rB1 PRO 94 HA -0.24 0.09 0.30 -0.51 4.44 4.08 3h9rB1 PRO 94 HB2 -0.22 -0.08 0.04 -0.04 2.28 1.98 3h9rB1 PRO 94 HB3 -0.55 0.23 0.16 -0.04 2.02 1.82 3h9rB1 PRO 94 HG2 -0.08 -0.05 0.09 -0.04 2.03 1.94 3h9rB1 PRO 94 HG3 -0.13 0.20 0.09 -0.04 2.03 2.15 3h9rB1 PRO 94 HD2 -0.06 0.04 0.18 -0.04 3.68 3.80 3h9rB1 PRO 94 HD3 -0.08 0.12 0.15 -0.04 3.65 3.80 3h9rB1 HIS 95 H -0.21 0.51 0.21 -0.55 8.41 8.37 3h9rB1 HIS 95 HA 0.04 -0.07 0.23 -0.75 4.63 4.07 3h9rB1 HIS 95 HB2 0.02 0.15 0.10 -0.04 3.26 3.49 3h9rB1 HIS 95 HB3 0.02 -0.07 0.09 -0.04 3.20 3.20 3h9rB1 HIS 95 HD2 0.01 0.06 -0.15 -0.04 6.97 6.84 3h9rB1 HIS 95 HE1 0.01 -0.05 0.03 -0.04 7.75 7.70 3h9rB1 ALA 96 H 0.05 0.14 -0.10 -0.55 8.40 7.95 3h9rB1 ALA 96 HA 0.06 0.15 0.77 -0.75 4.34 4.56 3h9rB1 ALA 96 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 3h9rB1 THR 97 H 0.06 0.16 0.21 -0.55 8.28 8.17 3h9rB1 THR 97 HA 0.10 0.19 0.89 -0.75 4.39 4.81 3h9rB1 THR 97 HB 0.05 -0.07 0.14 -0.04 4.32 4.41 3h9rB1 THR 97 HG23 0.06 0.02 -0.23 -0.04 1.22 1.03 3h9rB1 LEU 98 H 0.15 0.64 0.28 -0.55 8.37 8.89 3h9rB1 LEU 98 HA 0.08 0.22 0.90 -0.75 4.35 4.80 3h9rB1 LEU 98 HB2 0.40 -0.05 0.05 -0.04 1.64 1.99 3h9rB1 LEU 98 HB3 0.06 0.03 -0.00 -0.04 1.64 1.68 3h9rB1 LEU 98 HG 0.19 0.06 -0.26 -0.04 1.64 1.59 3h9rB1 LEU 98 HD13 0.39 -0.03 -0.07 -0.04 0.93 1.18 3h9rB1 LEU 98 HD23 0.04 0.05 -0.22 -0.04 0.89 0.72 3h9rB1 VAL 99 H -0.05 0.59 0.20 -0.55 8.24 8.44 3h9rB1 VAL 99 HA 0.11 0.38 1.06 -0.75 4.13 4.92 3h9rB1 VAL 99 HB -0.01 -0.00 0.04 -0.04 2.12 2.11 3h9rB1 VAL 99 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 3h9rB1 VAL 99 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.75 3h9rB1 PHE 100 H 0.28 0.72 0.35 -0.55 8.34 9.13 3h9rB1 PHE 100 HA 0.15 0.28 1.15 -0.75 4.62 5.44 3h9rB1 PHE 100 HB2 0.14 -0.01 0.11 -0.04 3.15 3.35 3h9rB1 PHE 100 HB3 0.26 -0.01 -0.13 -0.04 3.06 3.14 3h9rB1 PHE 100 HD2 0.40 0.03 -0.21 -0.04 7.28 7.46 3h9rB1 PHE 100 HE2 0.18 -0.00 -0.10 -0.04 7.38 7.42 3h9rB1 PHE 100 HZ 0.35 0.01 -0.09 -0.04 7.32 7.55 3h9rB1 ASP 101 H 0.16 0.77 0.38 -0.55 8.40 9.17 3h9rB1 ASP 101 HA 0.07 0.19 0.97 -0.75 4.63 5.12 3h9rB1 ASP 101 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 3h9rB1 ASP 101 HB3 0.06 -0.06 0.27 -0.04 2.70 2.93 3h9rB1 VAL 102 H 0.03 0.72 0.35 -0.55 8.24 8.79 3h9rB1 VAL 102 HA 0.12 0.28 1.11 -0.75 4.13 4.87 3h9rB1 VAL 102 HB -0.17 0.03 0.04 -0.04 2.12 1.98 3h9rB1 VAL 102 HG13 -0.27 -0.01 -0.24 -0.04 0.97 0.41 3h9rB1 VAL 102 HG23 -0.32 0.00 -0.30 -0.04 0.95 0.30 3h9rB1 GLU 103 H 0.12 0.68 0.38 -0.55 8.60 9.23 3h9rB1 GLU 103 HA 0.02 0.37 1.13 -0.75 4.29 5.06 3h9rB1 GLU 103 HB2 0.06 -0.03 -0.02 -0.04 2.09 2.06 3h9rB1 GLU 103 HB3 0.12 -0.13 0.15 -0.04 1.99 2.08 3h9rB1 GLU 103 HG2 0.04 -0.04 -0.48 -0.04 2.34 1.82 3h9rB1 GLU 103 HG3 0.02 0.17 -0.29 -0.04 2.34 2.20 3h9rB1 LEU 104 H -0.01 0.65 0.13 -0.55 8.37 8.59 3h9rB1 LEU 104 HA 0.00 0.09 0.65 -0.75 4.35 4.34 3h9rB1 LEU 104 HB2 -0.03 0.05 0.01 -0.04 1.64 1.62 3h9rB1 LEU 104 HB3 -0.04 -0.07 0.11 -0.04 1.64 1.60 3h9rB1 LEU 104 HG -0.05 -0.12 -0.21 -0.04 1.64 1.21 3h9rB1 LEU 104 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 3h9rB1 LEU 104 HD23 -0.05 -0.00 -0.32 -0.04 0.89 0.47 3h9rB1 LEU 105 H 0.01 0.55 0.43 -0.55 8.37 8.81 3h9rB1 LEU 105 HA 0.00 0.06 0.44 -0.75 4.35 4.09 3h9rB1 LEU 105 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 3h9rB1 LEU 105 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 3h9rB1 LEU 105 HG 0.03 0.02 -0.02 -0.04 1.64 1.62 3h9rB1 LEU 105 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.60 3h9rB1 LEU 105 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 3h9rB1 LYS 106 H -0.04 0.32 0.09 -0.55 8.42 8.24 3h9rB1 LYS 106 HA -0.04 0.06 0.69 -0.75 4.32 4.27 3h9rB1 LYS 106 HB2 -0.03 0.07 -0.56 -0.04 1.87 1.31 3h9rB1 LYS 106 HB3 -0.04 -0.05 -0.12 -0.04 1.79 1.54 3h9rB1 LYS 106 HG2 -0.04 0.23 -0.04 -0.04 1.46 1.57 3h9rB1 LYS 106 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 3h9rB1 LYS 106 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 3h9rB1 LYS 106 HD3 -0.03 -0.05 -0.13 -0.04 1.68 1.43 3h9rB1 LYS 106 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3h9rB1 LYS 106 HE3 -0.03 0.08 -0.04 -0.04 2.99 2.96 3h9rB1 LEU 107 H -0.05 0.17 0.20 -0.55 8.37 8.14 3h9rB1 LEU 107 HA -0.08 0.32 0.91 -0.75 4.35 4.74 3h9rB1 LEU 107 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 3h9rB1 LEU 107 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.59 3h9rB1 LEU 107 HG -0.06 -0.09 -0.21 -0.04 1.64 1.24 3h9rB1 LEU 107 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 3h9rB1 LEU 107 HD23 -0.09 0.03 -0.03 -0.04 0.89 0.76 3h9rB1 GLU 108 H -0.08 0.35 0.17 -0.55 8.60 8.50 3h9rB1 GLU 108 HA -0.04 0.23 0.69 -0.75 4.29 4.41 3h9rB1 GLU 108 HB2 -0.07 0.06 -0.09 -0.04 2.09 1.95 3h9rB1 GLU 108 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.94 3h9rB1 GLU 108 HG2 -0.03 0.00 -0.00 -0.04 2.34 2.26 3h9rB1 GLU 108 HG3 -0.04 0.09 -0.27 -0.04 2.34 2.08