============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 -17.695 -11.696 -12.259 -99.200 -91.000 TYR 37 0.840 -1.003 -3.535 -3.738 -99.200 -91.000 HIS 38 0.900 -9.225 -1.932 -6.983 -99.200 -91.000 PHE 42 1.000 0.943 1.941 -4.041 -99.200 -91.000 HIS 48 0.900 -4.595 8.958 5.347 -99.200 -91.000 PHE 56 1.000 5.690 2.945 -3.547 -99.200 -91.000 HIS 65 0.900 5.154 5.551 6.412 -99.200 -91.000 PHE 70 1.000 11.673 6.997 3.858 -99.200 -91.000 HIS 71 0.900 13.023 12.256 1.328 -99.200 -91.000 PHE 74 1.000 12.038 6.546 8.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA9 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 2dloA9 GLY 1 HA3 -0.00 -0.09 0.21 -0.51 4.01 3.62 2dloA9 SER 2 H -0.00 0.16 0.01 -0.55 8.46 8.08 2dloA9 SER 2 HA -0.00 0.04 0.56 -0.75 4.49 4.33 2dloA9 SER 2 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2dloA9 SER 2 HB3 -0.00 0.12 -0.24 -0.04 3.93 3.77 2dloA9 SER 3 H -0.00 0.12 0.11 -0.55 8.46 8.15 2dloA9 SER 3 HA -0.00 0.08 0.56 -0.75 4.49 4.37 2dloA9 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2dloA9 SER 3 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 2dloA9 GLY 4 H -0.00 0.21 0.21 -0.55 8.43 8.31 2dloA9 GLY 4 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 2dloA9 GLY 4 HA3 -0.00 0.11 0.31 -0.51 4.01 3.92 2dloA9 SER 5 H -0.00 0.22 0.16 -0.55 8.46 8.28 2dloA9 SER 5 HA -0.00 0.19 0.94 -0.75 4.49 4.87 2dloA9 SER 5 HB2 -0.00 -0.01 -0.10 -0.04 3.95 3.80 2dloA9 SER 5 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2dloA9 SER 6 H -0.01 0.24 0.05 -0.55 8.46 8.20 2dloA9 SER 6 HA -0.01 0.04 0.53 -0.75 4.49 4.29 2dloA9 SER 6 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2dloA9 SER 6 HB3 -0.01 0.11 -0.28 -0.04 3.93 3.71 2dloA9 GLY 7 H -0.01 0.19 0.03 -0.55 8.43 8.10 2dloA9 GLY 7 HA2 -0.02 0.22 0.91 -0.51 4.01 4.61 2dloA9 GLY 7 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2dloA9 GLU 8 H -0.02 0.22 -0.01 -0.55 8.60 8.24 2dloA9 GLU 8 HA -0.02 0.07 0.61 -0.75 4.29 4.20 2dloA9 GLU 8 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 2dloA9 GLU 8 HB3 -0.03 0.01 0.19 -0.04 1.99 2.12 2dloA9 GLU 8 HG2 -0.04 0.13 -0.06 -0.04 2.34 2.33 2dloA9 GLU 8 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2dloA9 GLY 9 H -0.02 0.27 0.21 -0.55 8.43 8.34 2dloA9 GLY 9 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.78 2dloA9 GLY 9 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 2dloA9 CYS 10 H -0.07 0.18 0.23 -0.55 8.50 8.30 2dloA9 CYS 10 HA -0.12 0.11 0.80 -0.75 4.58 4.61 2dloA9 CYS 10 HB2 -0.21 0.00 0.07 -0.04 2.97 2.79 2dloA9 CYS 10 HB3 -0.54 -0.06 0.11 -0.04 2.97 2.44 2dloA9 TYR 11 H -0.28 0.07 0.13 -0.55 8.29 7.67 2dloA9 TYR 11 HA -0.00 0.05 0.35 -0.75 4.56 4.21 2dloA9 TYR 11 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 2dloA9 TYR 11 HB3 0.00 0.00 0.13 -0.04 2.98 3.07 2dloA9 TYR 11 HD2 0.00 0.02 -0.35 -0.04 7.15 6.77 2dloA9 TYR 11 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 2dloA9 VAL 12 H 0.19 0.17 0.20 -0.55 8.24 8.26 2dloA9 VAL 12 HA 0.15 0.18 0.82 -0.75 4.13 4.52 2dloA9 VAL 12 HB 0.05 0.01 0.05 -0.04 2.12 2.18 2dloA9 VAL 12 HG13 0.03 0.08 -0.20 -0.04 0.97 0.83 2dloA9 VAL 12 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 2dloA9 ALA 13 H 0.08 0.30 0.18 -0.55 8.40 8.42 2dloA9 ALA 13 HA 0.02 0.11 0.48 -0.75 4.34 4.20 2dloA9 ALA 13 HB3 0.01 0.02 -0.05 -0.04 1.41 1.34 2dloA9 THR 14 H 0.01 0.15 0.08 -0.55 8.28 7.97 2dloA9 THR 14 HA 0.01 0.08 0.46 -0.75 4.39 4.19 2dloA9 THR 14 HB 0.00 0.02 0.11 -0.04 4.32 4.41 2dloA9 THR 14 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 2dloA9 LEU 15 H 0.02 0.54 0.38 -0.55 8.37 8.76 2dloA9 LEU 15 HA 0.01 0.09 0.70 -0.75 4.35 4.40 2dloA9 LEU 15 HB2 0.04 0.16 -0.03 -0.04 1.64 1.77 2dloA9 LEU 15 HB3 0.04 0.06 -0.18 -0.04 1.64 1.52 2dloA9 LEU 15 HG 0.05 0.15 -0.16 -0.04 1.64 1.64 2dloA9 LEU 15 HD13 0.05 -0.00 -0.21 -0.04 0.93 0.72 2dloA9 LEU 15 HD23 0.13 -0.01 -0.22 -0.04 0.89 0.74 2dloA9 GLU 16 H -0.00 0.14 0.11 -0.55 8.60 8.31 2dloA9 GLU 16 HA -0.03 0.12 0.61 -0.75 4.29 4.24 2dloA9 GLU 16 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.99 2dloA9 GLU 16 HB3 -0.07 0.03 -0.00 -0.04 1.99 1.91 2dloA9 GLU 16 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 2dloA9 GLU 16 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2dloA9 LYS 17 H -0.07 0.18 0.16 -0.55 8.42 8.13 2dloA9 LYS 17 HA -0.07 0.12 0.85 -0.75 4.32 4.45 2dloA9 LYS 17 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 2dloA9 LYS 17 HB3 -0.07 0.05 -0.16 -0.04 1.79 1.57 2dloA9 LYS 17 HG2 -0.03 -0.05 -0.38 -0.04 1.46 0.96 2dloA9 LYS 17 HG3 -0.02 0.04 -0.17 -0.04 1.46 1.27 2dloA9 LYS 17 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2dloA9 LYS 17 HD3 -0.03 0.03 -0.14 -0.04 1.68 1.49 2dloA9 LYS 17 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.86 2dloA9 LYS 17 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 2dloA9 CYS 18 H -0.22 0.70 0.32 -0.55 8.50 8.75 2dloA9 CYS 18 HA -0.37 0.21 0.50 -0.75 4.58 4.16 2dloA9 CYS 18 HB2 -1.12 0.12 0.21 -0.04 2.97 2.14 2dloA9 CYS 18 HB3 -0.24 -0.18 0.28 -0.04 2.97 2.79 2dloA9 ALA 19 H -0.59 0.34 0.38 -0.55 8.40 7.97 2dloA9 ALA 19 HA -0.16 0.20 0.72 -0.75 4.34 4.36 2dloA9 ALA 19 HB3 -0.46 0.02 0.18 -0.04 1.41 1.10 2dloA9 THR 20 H -0.06 -0.20 -0.42 -0.55 8.28 7.04 2dloA9 THR 20 HA 0.07 0.33 0.94 -0.75 4.39 4.98 2dloA9 THR 20 HB 0.12 -0.19 0.08 -0.04 4.32 4.28 2dloA9 THR 20 HG23 0.06 0.06 -0.08 -0.04 1.22 1.21 2dloA9 CYS 21 H 0.01 -0.19 0.07 -0.55 8.50 7.84 2dloA9 CYS 21 HA 0.02 0.32 0.87 -0.75 4.58 5.05 2dloA9 CYS 21 HB2 0.05 0.09 0.06 -0.04 2.97 3.14 2dloA9 CYS 21 HB3 0.07 0.02 -0.04 -0.04 2.97 2.98 2dloA9 SER 22 H -0.04 -0.10 -0.03 -0.55 8.46 7.74 2dloA9 SER 22 HA -0.05 0.23 0.34 -0.75 4.49 4.25 2dloA9 SER 22 HB2 -0.01 0.27 0.07 -0.04 3.95 4.24 2dloA9 SER 22 HB3 -0.02 -0.03 0.18 -0.04 3.93 4.01 2dloA9 GLN 23 H -0.04 -0.02 0.08 -0.55 8.47 7.95 2dloA9 GLN 23 HA 0.01 0.32 0.88 -0.75 4.36 4.81 2dloA9 GLN 23 HB2 0.23 -0.19 -0.05 -0.04 2.15 2.09 2dloA9 GLN 23 HB3 0.12 0.08 -0.05 -0.04 2.02 2.13 2dloA9 GLN 23 HG2 0.02 0.11 -0.02 -0.04 2.40 2.47 2dloA9 GLN 23 HG3 0.04 0.11 -0.46 -0.04 2.39 2.04 2dloA9 GLN 23 HE21 0.04 0.06 -0.07 -0.04 6.97 6.96 2dloA9 GLN 23 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2dloA9 PRO 24 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2dloA9 PRO 24 HB2 0.06 0.05 -0.10 -0.04 2.28 2.24 2dloA9 PRO 24 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2dloA9 PRO 24 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2dloA9 PRO 24 HG3 -0.07 0.10 0.05 -0.04 2.03 2.08 2dloA9 PRO 24 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 2dloA9 PRO 24 HD3 -0.02 0.21 0.16 -0.04 3.65 3.95 2dloA9 ILE 25 H 0.02 0.58 0.35 -0.55 8.25 8.65 2dloA9 ILE 25 HA 0.32 -0.06 0.49 -0.75 4.18 4.17 2dloA9 ILE 25 HB 0.04 0.02 0.07 -0.04 1.89 1.97 2dloA9 ILE 25 HG12 -0.31 -0.11 -0.04 -0.04 1.49 0.98 2dloA9 ILE 25 HG13 -0.13 0.06 0.16 -0.04 1.21 1.25 2dloA9 ILE 25 HG23 0.16 -0.07 -0.24 -0.04 0.93 0.74 2dloA9 ILE 25 HD13 -0.11 -0.01 -0.33 -0.04 0.88 0.38 2dloA9 LEU 26 H 0.09 -0.04 0.19 -0.55 8.37 8.06 2dloA9 LEU 26 HA 0.06 0.24 0.84 -0.75 4.35 4.73 2dloA9 LEU 26 HB2 0.05 -0.07 0.06 -0.04 1.64 1.64 2dloA9 LEU 26 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 2dloA9 LEU 26 HG 0.09 0.18 -0.35 -0.04 1.64 1.52 2dloA9 LEU 26 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 2dloA9 LEU 26 HD23 0.14 0.04 -0.22 -0.04 0.89 0.80 2dloA9 ASP 27 H 0.03 -0.03 0.15 -0.55 8.40 8.00 2dloA9 ASP 27 HA 0.02 0.12 0.44 -0.75 4.63 4.45 2dloA9 ASP 27 HB2 -0.01 -0.10 0.23 -0.04 2.71 2.79 2dloA9 ASP 27 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 2dloA9 ARG 28 H 0.05 0.08 0.08 -0.55 8.46 8.12 2dloA9 ARG 28 HA 0.03 0.24 0.71 -0.75 4.34 4.57 2dloA9 ARG 28 HB2 0.02 0.11 -0.11 -0.04 1.90 1.88 2dloA9 ARG 28 HB3 0.03 -0.08 -0.00 -0.04 1.80 1.71 2dloA9 ARG 28 HG2 0.03 -0.07 -0.31 -0.04 1.67 1.28 2dloA9 ARG 28 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2dloA9 ARG 28 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2dloA9 ARG 28 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2dloA9 ILE 29 H 0.03 0.24 0.07 -0.55 8.25 8.04 2dloA9 ILE 29 HA 0.06 0.13 0.88 -0.75 4.18 4.50 2dloA9 ILE 29 HB 0.02 0.03 0.09 -0.04 1.89 1.99 2dloA9 ILE 29 HG12 0.02 0.00 -0.14 -0.04 1.49 1.33 2dloA9 ILE 29 HG13 0.04 -0.01 -0.38 -0.04 1.21 0.81 2dloA9 ILE 29 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.68 2dloA9 ILE 29 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 2dloA9 LEU 30 H 0.05 0.48 0.18 -0.55 8.37 8.52 2dloA9 LEU 30 HA -0.01 0.14 0.89 -0.75 4.35 4.62 2dloA9 LEU 30 HB2 0.00 -0.04 -0.12 -0.04 1.64 1.44 2dloA9 LEU 30 HB3 0.03 0.19 -0.10 -0.04 1.64 1.72 2dloA9 LEU 30 HG -0.13 0.08 -0.19 -0.04 1.64 1.36 2dloA9 LEU 30 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.70 2dloA9 LEU 30 HD23 -0.35 -0.02 -0.32 -0.04 0.89 0.16 2dloA9 ARG 31 H -0.02 0.20 0.11 -0.55 8.46 8.19 2dloA9 ARG 31 HA 0.05 0.17 0.63 -0.75 4.34 4.44 2dloA9 ARG 31 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2dloA9 ARG 31 HB3 0.01 0.01 -0.06 -0.04 1.80 1.72 2dloA9 ARG 31 HG2 0.01 0.05 -0.10 -0.04 1.67 1.59 2dloA9 ARG 31 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 2dloA9 ARG 31 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2dloA9 ARG 31 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 2dloA9 ALA 32 H 0.10 0.72 0.21 -0.55 8.40 8.89 2dloA9 ALA 32 HA -0.08 0.06 0.64 -0.75 4.34 4.21 2dloA9 ALA 32 HB3 -0.66 0.03 -0.13 -0.04 1.41 0.60 2dloA9 MET 33 H 0.07 0.19 0.10 -0.55 8.47 8.29 2dloA9 MET 33 HA 0.09 0.05 0.32 -0.75 4.52 4.23 2dloA9 MET 33 HB2 0.11 0.25 -0.02 -0.04 2.15 2.45 2dloA9 MET 33 HB3 0.13 0.02 0.23 -0.04 2.03 2.37 2dloA9 MET 33 HG2 0.36 -0.07 -0.16 -0.04 2.63 2.71 2dloA9 MET 33 HG3 0.16 0.04 -0.12 -0.04 2.56 2.60 2dloA9 MET 33 HE3 0.09 0.00 -0.01 -0.04 2.10 2.14 2dloA9 GLY 34 H 0.06 0.03 -0.34 -0.55 8.43 7.63 2dloA9 GLY 34 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 2dloA9 GLY 34 HA3 0.06 0.14 0.52 -0.51 4.01 4.22 2dloA9 LYS 35 H 0.21 0.26 -0.90 -0.55 8.42 7.44 2dloA9 LYS 35 HA 0.04 0.12 0.59 -0.75 4.32 4.32 2dloA9 LYS 35 HB2 0.40 0.09 0.06 -0.04 1.87 2.38 2dloA9 LYS 35 HB3 -0.27 -0.03 0.08 -0.04 1.79 1.53 2dloA9 LYS 35 HG2 -0.05 -0.02 0.08 -0.04 1.46 1.43 2dloA9 LYS 35 HG3 0.06 0.01 -0.02 -0.04 1.46 1.47 2dloA9 LYS 35 HD2 0.12 0.03 0.05 -0.04 1.69 1.85 2dloA9 LYS 35 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 2dloA9 LYS 35 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 2dloA9 LYS 35 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 2dloA9 ALA 36 H -0.19 0.18 0.15 -0.55 8.40 7.99 2dloA9 ALA 36 HA 0.08 0.21 0.91 -0.75 4.34 4.79 2dloA9 ALA 36 HB3 -0.07 0.00 -0.08 -0.04 1.41 1.23 2dloA9 TYR 37 H 0.19 0.80 0.29 -0.55 8.29 9.03 2dloA9 TYR 37 HA -0.11 -0.05 0.93 -0.75 4.56 4.57 2dloA9 TYR 37 HB2 0.04 0.12 -0.03 -0.04 3.06 3.16 2dloA9 TYR 37 HB3 0.09 -0.12 0.11 -0.04 2.98 3.02 2dloA9 TYR 37 HD2 0.02 -0.00 -0.24 -0.04 7.15 6.89 2dloA9 TYR 37 HE2 0.04 0.13 -0.17 -0.04 6.85 6.81 2dloA9 HIS 38 H 0.04 0.02 0.23 -0.55 8.41 8.16 2dloA9 HIS 38 HA 0.05 0.27 0.60 -0.75 4.63 4.80 2dloA9 HIS 38 HB2 0.07 -0.09 0.23 -0.04 3.26 3.43 2dloA9 HIS 38 HB3 0.05 0.03 0.14 -0.04 3.20 3.37 2dloA9 HIS 38 HD2 0.02 0.15 0.09 -0.04 6.97 7.19 2dloA9 HIS 38 HE1 0.00 0.05 -0.08 -0.04 7.75 7.67 2dloA9 PRO 39 HA 0.06 0.12 0.35 -0.51 4.44 4.46 2dloA9 PRO 39 HB2 0.04 0.08 0.06 -0.04 2.28 2.42 2dloA9 PRO 39 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2dloA9 PRO 39 HG2 0.04 0.04 -0.02 -0.04 2.03 2.05 2dloA9 PRO 39 HG3 0.04 0.04 0.01 -0.04 2.03 2.09 2dloA9 PRO 39 HD2 0.14 0.03 0.26 -0.04 3.68 4.07 2dloA9 PRO 39 HD3 0.13 0.32 0.17 -0.04 3.65 4.23 2dloA9 GLY 40 H 0.14 -0.24 -0.82 -0.55 8.43 6.96 2dloA9 GLY 40 HA2 0.06 0.27 0.83 -0.51 4.01 4.66 2dloA9 GLY 40 HA3 0.05 0.03 0.17 -0.51 4.01 3.74 2dloA9 CYS 41 H 0.17 -0.18 -0.07 -0.55 8.50 7.87 2dloA9 CYS 41 HA 0.08 0.17 0.39 -0.75 4.58 4.47 2dloA9 CYS 41 HB2 0.22 -0.16 0.20 -0.04 2.97 3.19 2dloA9 CYS 41 HB3 0.15 0.05 -0.02 -0.04 2.97 3.11 2dloA9 PHE 42 H 0.23 0.20 -0.15 -0.55 8.34 8.07 2dloA9 PHE 42 HA -0.12 0.03 0.31 -0.75 4.62 4.08 2dloA9 PHE 42 HB2 -0.07 0.04 -0.01 -0.04 3.15 3.07 2dloA9 PHE 42 HB3 -0.10 -0.04 -0.05 -0.04 3.06 2.83 2dloA9 PHE 42 HD2 -0.39 -0.06 -0.19 -0.04 7.28 6.60 2dloA9 PHE 42 HE2 -1.01 0.02 -0.13 -0.04 7.38 6.21 2dloA9 PHE 42 HZ -1.19 -0.06 -0.14 -0.04 7.32 5.90 2dloA9 THR 43 H -0.29 0.25 0.34 -0.55 8.28 8.03 2dloA9 THR 43 HA -0.12 0.12 0.82 -0.75 4.39 4.46 2dloA9 THR 43 HB -0.01 -0.17 -0.23 -0.04 4.32 3.87 2dloA9 THR 43 HG23 0.01 -0.05 -0.62 -0.04 1.22 0.52 2dloA9 CYS 44 H -0.10 0.29 0.23 -0.55 8.50 8.37 2dloA9 CYS 44 HA -0.24 0.35 0.60 -0.75 4.58 4.53 2dloA9 CYS 44 HB2 -0.09 0.12 0.23 -0.04 2.97 3.19 2dloA9 CYS 44 HB3 -0.12 -0.28 0.19 -0.04 2.97 2.72 2dloA9 VAL 45 H -0.22 0.13 0.24 -0.55 8.24 7.84 2dloA9 VAL 45 HA -0.17 0.29 0.75 -0.75 4.13 4.25 2dloA9 VAL 45 HB -0.09 0.07 0.07 -0.04 2.12 2.14 2dloA9 VAL 45 HG13 -0.23 0.01 -0.06 -0.04 0.97 0.65 2dloA9 VAL 45 HG23 -0.25 -0.05 -0.10 -0.04 0.95 0.51 2dloA9 VAL 46 H -0.18 -0.17 0.06 -0.55 8.24 7.40 2dloA9 VAL 46 HA -0.15 0.30 0.76 -0.75 4.13 4.29 2dloA9 VAL 46 HB -0.00 -0.23 0.21 -0.04 2.12 2.07 2dloA9 VAL 46 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2dloA9 VAL 46 HG23 0.11 0.04 -0.04 -0.04 0.95 1.02 2dloA9 CYS 47 H -0.10 -0.04 0.12 -0.55 8.50 7.93 2dloA9 CYS 47 HA 0.01 0.22 0.46 -0.75 4.58 4.51 2dloA9 CYS 47 HB2 0.01 0.10 0.03 -0.04 2.97 3.07 2dloA9 CYS 47 HB3 -0.00 0.01 0.08 -0.04 2.97 3.02 2dloA9 HIS 48 H -0.27 -0.23 -0.47 -0.55 8.41 6.90 2dloA9 HIS 48 HA -0.05 0.30 0.18 -0.75 4.63 4.31 2dloA9 HIS 48 HB2 -0.01 0.21 -0.01 -0.04 3.26 3.41 2dloA9 HIS 48 HB3 -0.02 -0.01 0.10 -0.04 3.20 3.22 2dloA9 HIS 48 HD2 -0.04 0.09 -0.01 -0.04 6.97 6.96 2dloA9 HIS 48 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.64 2dloA9 ARG 49 H -0.02 -0.16 0.02 -0.55 8.46 7.75 2dloA9 ARG 49 HA 0.03 0.31 0.85 -0.75 4.34 4.77 2dloA9 ARG 49 HB2 0.02 0.08 0.03 -0.04 1.90 1.99 2dloA9 ARG 49 HB3 0.01 0.00 -0.12 -0.04 1.80 1.65 2dloA9 ARG 49 HG2 -0.01 -0.20 -0.02 -0.04 1.67 1.41 2dloA9 ARG 49 HG3 -0.00 0.05 -0.53 -0.04 1.67 1.15 2dloA9 ARG 49 HD2 0.02 -0.06 -0.10 -0.04 3.22 3.03 2dloA9 ARG 49 HD3 0.02 0.14 -0.11 -0.04 3.22 3.23 2dloA9 GLY 50 H 0.02 0.17 0.13 -0.55 8.43 8.20 2dloA9 GLY 50 HA2 0.03 0.25 0.54 -0.51 4.01 4.32 2dloA9 GLY 50 HA3 0.03 0.07 0.38 -0.51 4.01 3.98 2dloA9 LEU 51 H 0.04 0.50 0.20 -0.55 8.37 8.56 2dloA9 LEU 51 HA 0.07 0.15 0.59 -0.75 4.35 4.41 2dloA9 LEU 51 HB2 0.06 0.04 -0.07 -0.04 1.64 1.63 2dloA9 LEU 51 HB3 0.10 0.02 0.03 -0.04 1.64 1.75 2dloA9 LEU 51 HG -0.07 0.17 -0.13 -0.04 1.64 1.56 2dloA9 LEU 51 HD13 -0.29 -0.04 -0.23 -0.04 0.93 0.33 2dloA9 LEU 51 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.74 2dloA9 ASP 52 H 0.07 0.18 -0.68 -0.55 8.40 7.42 2dloA9 ASP 52 HA 0.01 0.07 0.66 -0.75 4.63 4.61 2dloA9 ASP 52 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2dloA9 ASP 52 HB3 0.05 0.04 -0.00 -0.04 2.70 2.75 2dloA9 GLY 53 H 0.02 0.23 0.17 -0.55 8.43 8.31 2dloA9 GLY 53 HA2 0.01 -0.01 0.28 -0.51 4.01 3.79 2dloA9 GLY 53 HA3 0.02 0.20 0.84 -0.51 4.01 4.56 2dloA9 ILE 54 H 0.08 0.20 -0.05 -0.55 8.25 7.93 2dloA9 ILE 54 HA 0.04 0.19 0.75 -0.75 4.18 4.41 2dloA9 ILE 54 HB 0.07 0.05 -0.03 -0.04 1.89 1.94 2dloA9 ILE 54 HG12 0.06 -0.02 -0.62 -0.04 1.49 0.87 2dloA9 ILE 54 HG13 0.10 -0.02 -0.19 -0.04 1.21 1.07 2dloA9 ILE 54 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 2dloA9 ILE 54 HD13 0.05 0.05 -0.06 -0.04 0.88 0.88 2dloA9 PRO 55 HA -0.03 0.07 0.48 -0.51 4.44 4.44 2dloA9 PRO 55 HB2 -0.06 0.02 -0.00 -0.04 2.28 2.21 2dloA9 PRO 55 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 2dloA9 PRO 55 HG2 0.01 -0.04 0.11 -0.04 2.03 2.06 2dloA9 PRO 55 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 2dloA9 PRO 55 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 2dloA9 PRO 55 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 2dloA9 PHE 56 H -0.31 0.26 0.25 -0.55 8.34 7.98 2dloA9 PHE 56 HA -0.10 -0.05 0.62 -0.75 4.62 4.33 2dloA9 PHE 56 HB2 -0.06 -0.09 -0.09 -0.04 3.15 2.87 2dloA9 PHE 56 HB3 0.02 0.14 -0.31 -0.04 3.06 2.86 2dloA9 PHE 56 HD2 0.01 0.09 -0.24 -0.04 7.28 7.11 2dloA9 PHE 56 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.24 2dloA9 PHE 56 HZ 0.09 -0.08 -0.07 -0.04 7.32 7.22 2dloA9 THR 57 H 0.12 0.28 0.04 -0.55 8.28 8.17 2dloA9 THR 57 HA -0.27 0.10 0.71 -0.75 4.39 4.18 2dloA9 THR 57 HB -0.57 0.05 -0.12 -0.04 4.32 3.64 2dloA9 THR 57 HG23 -1.26 0.00 -0.02 -0.04 1.22 -0.10 2dloA9 VAL 58 H -0.05 0.15 0.10 -0.55 8.24 7.89 2dloA9 VAL 58 HA 0.06 0.14 0.49 -0.75 4.13 4.07 2dloA9 VAL 58 HB 0.06 0.02 -0.07 -0.04 2.12 2.09 2dloA9 VAL 58 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 2dloA9 VAL 58 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 2dloA9 ASP 59 H 0.11 0.01 0.01 -0.55 8.40 7.99 2dloA9 ASP 59 HA 0.23 0.29 0.89 -0.75 4.63 5.29 2dloA9 ASP 59 HB2 0.51 0.14 -0.05 -0.04 2.71 3.28 2dloA9 ASP 59 HB3 0.31 -0.10 0.02 -0.04 2.70 2.89 2dloA9 ALA 60 H 0.17 0.23 0.14 -0.55 8.40 8.39 2dloA9 ALA 60 HA 0.08 0.10 0.37 -0.75 4.34 4.13 2dloA9 ALA 60 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2dloA9 THR 61 H 0.11 0.01 -0.46 -0.55 8.28 7.38 2dloA9 THR 61 HA 0.05 0.21 0.61 -0.75 4.39 4.50 2dloA9 THR 61 HB 0.04 0.06 0.17 -0.04 4.32 4.55 2dloA9 THR 61 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2dloA9 SER 62 H 0.06 0.47 -0.61 -0.55 8.46 7.84 2dloA9 SER 62 HA 0.04 -0.02 0.28 -0.75 4.49 4.04 2dloA9 SER 62 HB2 0.03 0.06 -0.24 -0.04 3.95 3.76 2dloA9 SER 62 HB3 0.02 -0.03 0.23 -0.04 3.93 4.11 2dloA9 GLN 63 H 0.05 -0.03 -0.52 -0.55 8.47 7.42 2dloA9 GLN 63 HA -0.16 0.24 0.80 -0.75 4.36 4.49 2dloA9 GLN 63 HB2 0.13 -0.15 0.05 -0.04 2.15 2.15 2dloA9 GLN 63 HB3 -0.59 -0.04 -0.04 -0.04 2.02 1.31 2dloA9 GLN 63 HG2 -0.06 0.07 -0.01 -0.04 2.40 2.36 2dloA9 GLN 63 HG3 0.03 0.22 -0.06 -0.04 2.39 2.53 2dloA9 GLN 63 HE21 0.04 0.07 0.01 -0.04 6.97 7.05 2dloA9 GLN 63 HE22 0.07 0.00 -0.01 -0.04 7.69 7.71 2dloA9 ILE 64 H -0.25 0.35 0.08 -0.55 8.25 7.88 2dloA9 ILE 64 HA -0.07 0.05 0.25 -0.75 4.18 3.65 2dloA9 ILE 64 HB -0.52 0.10 0.14 -0.04 1.89 1.57 2dloA9 ILE 64 HG12 -0.17 -0.05 -0.13 -0.04 1.49 1.10 2dloA9 ILE 64 HG13 -0.25 0.09 -0.01 -0.04 1.21 1.01 2dloA9 ILE 64 HG23 -0.72 -0.01 -0.29 -0.04 0.93 -0.13 2dloA9 ILE 64 HD13 -0.93 0.01 -0.07 -0.04 0.88 -0.14 2dloA9 HIS 65 H 0.04 0.66 0.48 -0.55 8.41 9.04 2dloA9 HIS 65 HA -0.01 -0.10 0.90 -0.75 4.63 4.67 2dloA9 HIS 65 HB2 0.22 0.13 0.20 -0.04 3.26 3.77 2dloA9 HIS 65 HB3 0.16 -0.11 0.03 -0.04 3.20 3.24 2dloA9 HIS 65 HD2 0.02 -0.14 -0.03 -0.04 6.97 6.79 2dloA9 HIS 65 HE1 0.10 -0.07 -0.01 -0.04 7.75 7.72 2dloA9 CYS 66 H 0.02 0.07 0.19 -0.55 8.50 8.23 2dloA9 CYS 66 HA 0.06 0.11 0.40 -0.75 4.58 4.40 2dloA9 CYS 66 HB2 0.03 0.12 0.06 -0.04 2.97 3.14 2dloA9 CYS 66 HB3 -0.01 0.06 0.14 -0.04 2.97 3.12 2dloA9 ILE 67 H 0.01 0.29 0.22 -0.55 8.25 8.23 2dloA9 ILE 67 HA -0.18 0.09 0.31 -0.75 4.18 3.65 2dloA9 ILE 67 HB -0.04 -0.06 0.09 -0.04 1.89 1.84 2dloA9 ILE 67 HG12 -0.04 0.17 -0.08 -0.04 1.49 1.50 2dloA9 ILE 67 HG13 -0.06 0.03 -0.09 -0.04 1.21 1.06 2dloA9 ILE 67 HG23 -0.32 0.02 -0.14 -0.04 0.93 0.45 2dloA9 ILE 67 HD13 -0.21 -0.02 -0.15 -0.04 0.88 0.46 2dloA9 GLU 68 H 0.01 0.08 -0.25 -0.55 8.60 7.89 2dloA9 GLU 68 HA 0.08 0.09 0.32 -0.75 4.29 4.02 2dloA9 GLU 68 HB2 0.04 -0.13 0.05 -0.04 2.09 2.00 2dloA9 GLU 68 HB3 0.05 0.07 -0.02 -0.04 1.99 2.04 2dloA9 GLU 68 HG2 0.05 0.05 0.03 -0.04 2.34 2.44 2dloA9 GLU 68 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 2dloA9 ASP 69 H 0.06 0.07 -0.18 -0.55 8.40 7.80 2dloA9 ASP 69 HA 0.06 0.07 0.47 -0.75 4.63 4.47 2dloA9 ASP 69 HB2 0.09 -0.03 0.15 -0.04 2.71 2.88 2dloA9 ASP 69 HB3 0.09 0.03 -0.02 -0.04 2.70 2.77 2dloA9 PHE 70 H 0.19 0.48 -0.20 -0.55 8.34 8.25 2dloA9 PHE 70 HA 0.00 -0.06 0.26 -0.75 4.62 4.07 2dloA9 PHE 70 HB2 -0.04 0.15 -0.02 -0.04 3.15 3.19 2dloA9 PHE 70 HB3 -0.21 0.01 -0.04 -0.04 3.06 2.78 2dloA9 PHE 70 HD2 -0.27 -0.01 -0.12 -0.04 7.28 6.84 2dloA9 PHE 70 HE2 -0.50 -0.01 -0.07 -0.04 7.38 6.77 2dloA9 PHE 70 HZ -0.50 -0.00 -0.04 -0.04 7.32 6.74 2dloA9 HIS 71 H 0.07 0.71 -0.41 -0.55 8.41 8.23 2dloA9 HIS 71 HA -0.14 -0.02 0.37 -0.75 4.63 4.10 2dloA9 HIS 71 HB2 0.05 0.18 0.11 -0.04 3.26 3.56 2dloA9 HIS 71 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.11 2dloA9 HIS 71 HD2 0.05 -0.03 -0.11 -0.04 6.97 6.84 2dloA9 HIS 71 HE1 0.09 -0.01 -0.05 -0.04 7.75 7.73 2dloA9 ARG 72 H 0.11 0.37 0.02 -0.55 8.46 8.40 2dloA9 ARG 72 HA 0.03 0.20 0.43 -0.75 4.34 4.25 2dloA9 ARG 72 HB2 0.04 -0.07 0.26 -0.04 1.90 2.09 2dloA9 ARG 72 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 2dloA9 ARG 72 HG2 0.04 -0.03 0.08 -0.04 1.67 1.71 2dloA9 ARG 72 HG3 0.07 0.14 0.16 -0.04 1.67 2.01 2dloA9 ARG 72 HD2 0.05 -0.04 -0.08 -0.04 3.22 3.11 2dloA9 ARG 72 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 2dloA9 LYS 73 H 0.03 0.45 -0.01 -0.55 8.42 8.33 2dloA9 LYS 73 HA -0.03 -0.02 0.24 -0.75 4.32 3.75 2dloA9 LYS 73 HB2 -0.01 -0.07 -0.07 -0.04 1.87 1.68 2dloA9 LYS 73 HB3 0.08 0.02 -0.03 -0.04 1.79 1.81 2dloA9 LYS 73 HG2 -0.14 0.05 -0.11 -0.04 1.46 1.21 2dloA9 LYS 73 HG3 -0.07 -0.02 -0.02 -0.04 1.46 1.32 2dloA9 LYS 73 HD2 -0.14 0.00 -0.05 -0.04 1.69 1.46 2dloA9 LYS 73 HD3 -0.22 -0.09 -0.08 -0.04 1.68 1.25 2dloA9 LYS 73 HE2 -0.70 -0.06 -0.05 -0.04 2.99 2.14 2dloA9 LYS 73 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.88 2dloA9 PHE 74 H 0.17 0.42 -0.27 -0.55 8.34 8.11 2dloA9 PHE 74 HA -0.17 -0.04 0.41 -0.75 4.62 4.07 2dloA9 PHE 74 HB2 -0.48 0.25 0.14 -0.04 3.15 3.03 2dloA9 PHE 74 HB3 -0.25 -0.06 -0.01 -0.04 3.06 2.69 2dloA9 PHE 74 HD2 -0.31 0.01 0.03 -0.04 7.28 6.97 2dloA9 PHE 74 HE2 -0.04 -0.06 -0.01 -0.04 7.38 7.24 2dloA9 PHE 74 HZ 0.14 -0.11 0.02 -0.04 7.32 7.33 2dloA9 ALA 75 H 0.03 0.47 -0.32 -0.55 8.40 8.03 2dloA9 ALA 75 HA -0.01 0.07 0.89 -0.75 4.34 4.55 2dloA9 ALA 75 HB3 -0.01 -0.08 0.06 -0.04 1.41 1.35 2dloA9 SER 76 H -0.02 0.16 -0.06 -0.55 8.46 7.99 2dloA9 SER 76 HA -0.01 -0.01 0.43 -0.75 4.49 4.14 2dloA9 SER 76 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.05 2dloA9 SER 76 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.84 2dloA9 GLY 77 H -0.00 0.10 0.23 -0.55 8.43 8.22 2dloA9 GLY 77 HA2 -0.00 -0.03 0.44 -0.51 4.01 3.90 2dloA9 GLY 77 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2dloA9 PRO 78 HA -0.01 0.09 0.38 -0.51 4.44 4.38 2dloA9 PRO 78 HB2 -0.01 -0.11 -0.00 -0.04 2.28 2.11 2dloA9 PRO 78 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 2dloA9 PRO 78 HG2 -0.01 0.00 0.11 -0.04 2.03 2.09 2dloA9 PRO 78 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 2dloA9 PRO 78 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 2dloA9 PRO 78 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2dloA9 SER 79 H -0.01 0.18 0.07 -0.55 8.46 8.15 2dloA9 SER 79 HA -0.01 0.18 0.84 -0.75 4.49 4.74 2dloA9 SER 79 HB2 -0.01 0.14 -0.07 -0.04 3.95 3.97 2dloA9 SER 79 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2dloA9 SER 80 H -0.01 0.13 -0.21 -0.55 8.46 7.82 2dloA9 SER 80 HA -0.01 0.05 0.32 -0.75 4.49 4.10 2dloA9 SER 80 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 2dloA9 SER 80 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 2dloA9 GLY 81 H -0.01 0.01 -0.35 -0.55 8.43 7.54 2dloA9 GLY 81 HA2 -0.00 0.26 0.75 -0.51 4.01 4.51 2dloA9 GLY 81 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.60