============================================================================= 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 -16.102 -12.424 -12.599 -99.200 -91.000 TYR 37 0.840 -1.035 -3.294 -3.544 -99.200 -91.000 HIS 38 0.900 -9.297 -1.913 -6.986 -99.200 -91.000 PHE 42 1.000 0.674 2.111 -4.062 -99.200 -91.000 HIS 48 0.900 -4.635 9.433 5.393 -99.200 -91.000 PHE 56 1.000 5.459 3.065 -3.583 -99.200 -91.000 HIS 65 0.900 4.943 5.652 6.302 -99.200 -91.000 PHE 70 1.000 11.556 6.995 3.730 -99.200 -91.000 HIS 71 0.900 13.176 11.500 1.560 -99.200 -91.000 PHE 74 1.000 11.901 6.513 8.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA16 GLY 1 HA2 -0.00 -0.08 0.17 -0.51 4.01 3.59 2dloA16 GLY 1 HA3 -0.00 -0.01 0.14 -0.51 4.01 3.63 2dloA16 SER 2 H -0.00 0.09 0.09 -0.55 8.46 8.08 2dloA16 SER 2 HA -0.00 0.09 0.48 -0.75 4.49 4.31 2dloA16 SER 2 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2dloA16 SER 2 HB3 -0.00 -0.07 0.17 -0.04 3.93 4.00 2dloA16 SER 3 H -0.00 0.17 0.10 -0.55 8.46 8.18 2dloA16 SER 3 HA -0.00 0.18 0.53 -0.75 4.49 4.44 2dloA16 SER 3 HB2 -0.00 -0.08 0.06 -0.04 3.95 3.88 2dloA16 SER 3 HB3 -0.00 0.12 -0.17 -0.04 3.93 3.85 2dloA16 GLY 4 H 0.00 0.12 -0.03 -0.55 8.43 7.97 2dloA16 GLY 4 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 2dloA16 GLY 4 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 2dloA16 SER 5 H 0.00 0.12 0.12 -0.55 8.46 8.16 2dloA16 SER 5 HA 0.00 0.19 0.82 -0.75 4.49 4.76 2dloA16 SER 5 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 2dloA16 SER 5 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2dloA16 SER 6 H 0.00 0.08 0.16 -0.55 8.46 8.15 2dloA16 SER 6 HA 0.00 0.16 0.60 -0.75 4.49 4.51 2dloA16 SER 6 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 2dloA16 SER 6 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2dloA16 GLY 7 H 0.01 -0.05 0.02 -0.55 8.43 7.86 2dloA16 GLY 7 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 2dloA16 GLY 7 HA3 0.01 0.20 0.63 -0.51 4.01 4.34 2dloA16 GLU 8 H 0.01 0.24 0.19 -0.55 8.60 8.49 2dloA16 GLU 8 HA 0.01 0.08 0.57 -0.75 4.29 4.20 2dloA16 GLU 8 HB2 0.01 0.05 -0.31 -0.04 2.09 1.80 2dloA16 GLU 8 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 2dloA16 GLU 8 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.25 2dloA16 GLU 8 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.23 2dloA16 GLY 9 H 0.02 0.08 0.09 -0.55 8.43 8.07 2dloA16 GLY 9 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 2dloA16 GLY 9 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 2dloA16 CYS 10 H 0.03 0.19 0.13 -0.55 8.50 8.31 2dloA16 CYS 10 HA 0.11 0.07 0.70 -0.75 4.58 4.71 2dloA16 CYS 10 HB2 -0.00 -0.03 0.08 -0.04 2.97 2.97 2dloA16 CYS 10 HB3 0.00 0.07 0.06 -0.04 2.97 3.06 2dloA16 TYR 11 H 0.37 0.09 0.08 -0.55 8.29 8.29 2dloA16 TYR 11 HA -0.00 0.08 0.45 -0.75 4.56 4.33 2dloA16 TYR 11 HB2 0.00 0.00 0.14 -0.04 3.06 3.17 2dloA16 TYR 11 HB3 0.00 -0.01 0.09 -0.04 2.98 3.02 2dloA16 TYR 11 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 2dloA16 TYR 11 HE2 0.00 -0.00 -0.15 -0.04 6.85 6.66 2dloA16 VAL 12 H 0.07 0.17 0.19 -0.55 8.24 8.12 2dloA16 VAL 12 HA -0.33 0.21 0.88 -0.75 4.13 4.13 2dloA16 VAL 12 HB -0.07 0.06 -0.08 -0.04 2.12 1.99 2dloA16 VAL 12 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2dloA16 VAL 12 HG23 -0.08 0.01 0.03 -0.04 0.95 0.87 2dloA16 ALA 13 H -0.17 0.32 0.19 -0.55 8.40 8.19 2dloA16 ALA 13 HA 0.00 0.08 0.38 -0.75 4.34 4.05 2dloA16 ALA 13 HB3 0.11 0.02 -0.17 -0.04 1.41 1.33 2dloA16 THR 14 H 0.02 0.15 0.08 -0.55 8.28 7.98 2dloA16 THR 14 HA -0.02 0.06 0.43 -0.75 4.39 4.11 2dloA16 THR 14 HB 0.00 0.02 0.11 -0.04 4.32 4.41 2dloA16 THR 14 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 2dloA16 LEU 15 H -0.04 0.50 0.40 -0.55 8.37 8.67 2dloA16 LEU 15 HA -0.02 0.04 0.64 -0.75 4.35 4.26 2dloA16 LEU 15 HB2 -0.02 0.17 -0.02 -0.04 1.64 1.73 2dloA16 LEU 15 HB3 -0.00 0.07 -0.19 -0.04 1.64 1.48 2dloA16 LEU 15 HG -0.10 0.11 -0.22 -0.04 1.64 1.39 2dloA16 LEU 15 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.63 2dloA16 LEU 15 HD23 -0.13 -0.01 -0.23 -0.04 0.89 0.47 2dloA16 GLU 16 H -0.03 0.12 0.10 -0.55 8.60 8.24 2dloA16 GLU 16 HA -0.06 0.09 0.50 -0.75 4.29 4.06 2dloA16 GLU 16 HB2 -0.05 -0.04 0.00 -0.04 2.09 1.96 2dloA16 GLU 16 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 2dloA16 GLU 16 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 2dloA16 GLU 16 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 2dloA16 LYS 17 H -0.11 0.16 0.18 -0.55 8.42 8.10 2dloA16 LYS 17 HA -0.12 0.13 0.88 -0.75 4.32 4.46 2dloA16 LYS 17 HB2 -0.10 -0.02 0.07 -0.04 1.87 1.78 2dloA16 LYS 17 HB3 -0.11 0.04 -0.20 -0.04 1.79 1.49 2dloA16 LYS 17 HG2 -0.08 -0.05 -0.38 -0.04 1.46 0.92 2dloA16 LYS 17 HG3 -0.09 0.07 -0.18 -0.04 1.46 1.23 2dloA16 LYS 17 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.51 2dloA16 LYS 17 HD3 -0.07 0.02 -0.14 -0.04 1.68 1.45 2dloA16 LYS 17 HE2 -0.06 0.03 -0.09 -0.04 2.99 2.83 2dloA16 LYS 17 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 2dloA16 CYS 18 H -0.26 0.79 0.29 -0.55 8.50 8.77 2dloA16 CYS 18 HA -0.37 0.18 0.52 -0.75 4.58 4.15 2dloA16 CYS 18 HB2 -1.21 0.10 0.18 -0.04 2.97 2.00 2dloA16 CYS 18 HB3 -0.30 -0.14 0.32 -0.04 2.97 2.80 2dloA16 ALA 19 H -0.65 0.42 0.40 -0.55 8.40 8.03 2dloA16 ALA 19 HA -0.19 0.16 0.55 -0.75 4.34 4.11 2dloA16 ALA 19 HB3 -0.49 0.04 0.18 -0.04 1.41 1.10 2dloA16 THR 20 H -0.08 -0.17 -0.85 -0.55 8.28 6.64 2dloA16 THR 20 HA 0.06 0.33 0.94 -0.75 4.39 4.97 2dloA16 THR 20 HB 0.10 -0.18 0.12 -0.04 4.32 4.32 2dloA16 THR 20 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 2dloA16 CYS 21 H 0.03 -0.07 0.12 -0.55 8.50 8.03 2dloA16 CYS 21 HA 0.03 0.27 0.73 -0.75 4.58 4.86 2dloA16 CYS 21 HB2 0.05 0.09 0.07 -0.04 2.97 3.15 2dloA16 CYS 21 HB3 0.07 0.02 0.04 -0.04 2.97 3.07 2dloA16 SER 22 H -0.04 -0.04 -0.09 -0.55 8.46 7.74 2dloA16 SER 22 HA -0.06 0.19 0.31 -0.75 4.49 4.18 2dloA16 SER 22 HB2 -0.01 0.24 0.24 -0.04 3.95 4.38 2dloA16 SER 22 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.96 2dloA16 GLN 23 H -0.05 -0.03 0.11 -0.55 8.47 7.95 2dloA16 GLN 23 HA 0.01 0.32 0.90 -0.75 4.36 4.83 2dloA16 GLN 23 HB2 0.23 -0.19 -0.03 -0.04 2.15 2.11 2dloA16 GLN 23 HB3 0.13 0.10 -0.04 -0.04 2.02 2.17 2dloA16 GLN 23 HG2 0.04 0.19 -0.51 -0.04 2.40 2.08 2dloA16 GLN 23 HG3 0.07 -0.06 -0.11 -0.04 2.39 2.25 2dloA16 GLN 23 HE21 0.01 0.22 0.16 -0.04 6.97 7.33 2dloA16 GLN 23 HE22 0.02 -0.03 0.06 -0.04 7.69 7.69 2dloA16 PRO 24 HA -0.05 0.09 0.44 -0.51 4.44 4.42 2dloA16 PRO 24 HB2 -0.05 0.05 -0.11 -0.04 2.28 2.13 2dloA16 PRO 24 HB3 -0.11 0.07 0.03 -0.04 2.02 1.97 2dloA16 PRO 24 HG2 0.02 -0.02 0.10 -0.04 2.03 2.10 2dloA16 PRO 24 HG3 -0.06 0.10 0.06 -0.04 2.03 2.09 2dloA16 PRO 24 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2dloA16 PRO 24 HD3 -0.02 0.21 0.16 -0.04 3.65 3.96 2dloA16 ILE 25 H -0.02 0.58 0.30 -0.55 8.25 8.56 2dloA16 ILE 25 HA 0.28 -0.04 0.52 -0.75 4.18 4.18 2dloA16 ILE 25 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2dloA16 ILE 25 HG12 -0.23 -0.09 -0.08 -0.04 1.49 1.04 2dloA16 ILE 25 HG13 -0.17 0.05 0.05 -0.04 1.21 1.10 2dloA16 ILE 25 HG23 0.15 -0.07 -0.30 -0.04 0.93 0.68 2dloA16 ILE 25 HD13 -0.11 -0.01 -0.37 -0.04 0.88 0.34 2dloA16 LEU 26 H 0.09 -0.06 0.18 -0.55 8.37 8.03 2dloA16 LEU 26 HA 0.06 0.24 0.82 -0.75 4.35 4.71 2dloA16 LEU 26 HB2 0.05 -0.06 0.04 -0.04 1.64 1.63 2dloA16 LEU 26 HB3 0.07 0.03 -0.01 -0.04 1.64 1.68 2dloA16 LEU 26 HG 0.08 0.12 -0.41 -0.04 1.64 1.39 2dloA16 LEU 26 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 2dloA16 LEU 26 HD23 0.13 0.04 -0.20 -0.04 0.89 0.82 2dloA16 ASP 27 H 0.04 -0.06 0.16 -0.55 8.40 7.99 2dloA16 ASP 27 HA 0.02 0.13 0.47 -0.75 4.63 4.50 2dloA16 ASP 27 HB2 -0.00 -0.10 0.23 -0.04 2.71 2.80 2dloA16 ASP 27 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 2dloA16 ARG 28 H 0.05 0.08 0.08 -0.55 8.46 8.12 2dloA16 ARG 28 HA 0.03 0.21 0.65 -0.75 4.34 4.48 2dloA16 ARG 28 HB2 0.02 0.13 -0.10 -0.04 1.90 1.91 2dloA16 ARG 28 HB3 0.03 -0.08 -0.02 -0.04 1.80 1.69 2dloA16 ARG 28 HG2 0.03 -0.07 -0.32 -0.04 1.67 1.27 2dloA16 ARG 28 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 2dloA16 ARG 28 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2dloA16 ARG 28 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2dloA16 ILE 29 H 0.03 0.24 0.06 -0.55 8.25 8.02 2dloA16 ILE 29 HA 0.05 0.13 0.87 -0.75 4.18 4.47 2dloA16 ILE 29 HB 0.01 0.03 0.09 -0.04 1.89 1.98 2dloA16 ILE 29 HG12 0.01 0.01 -0.15 -0.04 1.49 1.31 2dloA16 ILE 29 HG13 0.03 -0.03 -0.37 -0.04 1.21 0.79 2dloA16 ILE 29 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 2dloA16 ILE 29 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 2dloA16 LEU 30 H 0.04 0.46 0.18 -0.55 8.37 8.50 2dloA16 LEU 30 HA -0.01 0.14 0.87 -0.75 4.35 4.59 2dloA16 LEU 30 HB2 -0.00 -0.04 -0.12 -0.04 1.64 1.43 2dloA16 LEU 30 HB3 0.02 0.19 -0.10 -0.04 1.64 1.71 2dloA16 LEU 30 HG -0.13 0.07 -0.16 -0.04 1.64 1.38 2dloA16 LEU 30 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 2dloA16 LEU 30 HD23 -0.42 -0.02 -0.45 -0.04 0.89 -0.04 2dloA16 ARG 31 H -0.02 0.19 0.11 -0.55 8.46 8.19 2dloA16 ARG 31 HA 0.03 0.17 0.61 -0.75 4.34 4.40 2dloA16 ARG 31 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2dloA16 ARG 31 HB3 0.01 0.02 -0.05 -0.04 1.80 1.73 2dloA16 ARG 31 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.50 2dloA16 ARG 31 HG3 -0.00 0.03 0.00 -0.04 1.67 1.66 2dloA16 ARG 31 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 2dloA16 ARG 31 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2dloA16 ALA 32 H 0.10 0.74 0.20 -0.55 8.40 8.90 2dloA16 ALA 32 HA -0.05 0.05 0.64 -0.75 4.34 4.22 2dloA16 ALA 32 HB3 -0.63 0.02 -0.14 -0.04 1.41 0.62 2dloA16 MET 33 H 0.09 0.18 0.09 -0.55 8.47 8.29 2dloA16 MET 33 HA 0.08 0.05 0.32 -0.75 4.52 4.22 2dloA16 MET 33 HB2 0.12 0.26 -0.02 -0.04 2.15 2.47 2dloA16 MET 33 HB3 0.12 0.02 0.23 -0.04 2.03 2.36 2dloA16 MET 33 HG2 0.36 -0.07 -0.17 -0.04 2.63 2.71 2dloA16 MET 33 HG3 0.14 0.04 -0.12 -0.04 2.56 2.58 2dloA16 MET 33 HE3 0.06 0.00 -0.01 -0.04 2.10 2.11 2dloA16 GLY 34 H 0.06 0.03 -0.30 -0.55 8.43 7.67 2dloA16 GLY 34 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 2dloA16 GLY 34 HA3 0.05 0.14 0.49 -0.51 4.01 4.18 2dloA16 LYS 35 H 0.19 0.29 -0.96 -0.55 8.42 7.39 2dloA16 LYS 35 HA 0.03 0.12 0.61 -0.75 4.32 4.32 2dloA16 LYS 35 HB2 0.34 0.10 0.07 -0.04 1.87 2.34 2dloA16 LYS 35 HB3 -0.20 -0.01 0.09 -0.04 1.79 1.63 2dloA16 LYS 35 HG2 -0.05 -0.03 0.09 -0.04 1.46 1.44 2dloA16 LYS 35 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 2dloA16 LYS 35 HD2 0.09 0.03 0.05 -0.04 1.69 1.82 2dloA16 LYS 35 HD3 -0.08 -0.01 0.07 -0.04 1.68 1.62 2dloA16 LYS 35 HE2 -0.06 -0.01 0.05 -0.04 2.99 2.93 2dloA16 LYS 35 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2dloA16 ALA 36 H -0.17 0.18 0.17 -0.55 8.40 8.03 2dloA16 ALA 36 HA 0.06 0.21 0.89 -0.75 4.34 4.74 2dloA16 ALA 36 HB3 -0.08 0.01 -0.06 -0.04 1.41 1.24 2dloA16 TYR 37 H 0.15 0.81 0.30 -0.55 8.29 8.99 2dloA16 TYR 37 HA -0.09 -0.06 0.93 -0.75 4.56 4.58 2dloA16 TYR 37 HB2 -0.01 0.12 -0.03 -0.04 3.06 3.11 2dloA16 TYR 37 HB3 0.12 -0.11 0.09 -0.04 2.98 3.04 2dloA16 TYR 37 HD2 0.03 -0.01 -0.27 -0.04 7.15 6.86 2dloA16 TYR 37 HE2 0.04 0.14 -0.13 -0.04 6.85 6.86 2dloA16 HIS 38 H 0.09 0.02 0.22 -0.55 8.41 8.19 2dloA16 HIS 38 HA 0.05 0.27 0.61 -0.75 4.63 4.79 2dloA16 HIS 38 HB2 0.07 -0.07 0.25 -0.04 3.26 3.47 2dloA16 HIS 38 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 2dloA16 HIS 38 HD2 0.02 0.14 0.09 -0.04 6.97 7.17 2dloA16 HIS 38 HE1 0.00 0.04 -0.08 -0.04 7.75 7.68 2dloA16 PRO 39 HA 0.06 0.12 0.34 -0.51 4.44 4.45 2dloA16 PRO 39 HB2 0.03 0.08 0.05 -0.04 2.28 2.41 2dloA16 PRO 39 HB3 0.04 0.04 0.02 -0.04 2.02 2.08 2dloA16 PRO 39 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 2dloA16 PRO 39 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 2dloA16 PRO 39 HD2 0.14 0.01 0.27 -0.04 3.68 4.06 2dloA16 PRO 39 HD3 0.14 0.35 0.22 -0.04 3.65 4.32 2dloA16 GLY 40 H 0.13 -0.25 -0.80 -0.55 8.43 6.97 2dloA16 GLY 40 HA2 0.06 0.28 0.83 -0.51 4.01 4.67 2dloA16 GLY 40 HA3 0.04 0.02 0.17 -0.51 4.01 3.74 2dloA16 CYS 41 H 0.17 -0.19 -0.06 -0.55 8.50 7.87 2dloA16 CYS 41 HA 0.08 0.17 0.40 -0.75 4.58 4.48 2dloA16 CYS 41 HB2 0.23 -0.16 0.20 -0.04 2.97 3.20 2dloA16 CYS 41 HB3 0.14 0.05 0.00 -0.04 2.97 3.13 2dloA16 PHE 42 H 0.25 0.20 -0.13 -0.55 8.34 8.10 2dloA16 PHE 42 HA -0.11 0.01 0.29 -0.75 4.62 4.06 2dloA16 PHE 42 HB2 -0.05 0.05 -0.01 -0.04 3.15 3.10 2dloA16 PHE 42 HB3 -0.09 -0.02 -0.10 -0.04 3.06 2.81 2dloA16 PHE 42 HD2 -0.37 -0.06 -0.20 -0.04 7.28 6.61 2dloA16 PHE 42 HE2 -1.00 0.03 -0.12 -0.04 7.38 6.24 2dloA16 PHE 42 HZ -1.29 -0.07 -0.14 -0.04 7.32 5.78 2dloA16 THR 43 H -0.33 0.23 0.30 -0.55 8.28 7.93 2dloA16 THR 43 HA -0.15 0.08 0.75 -0.75 4.39 4.32 2dloA16 THR 43 HB -0.03 -0.15 -0.43 -0.04 4.32 3.68 2dloA16 THR 43 HG23 0.01 -0.06 -0.64 -0.04 1.22 0.49 2dloA16 CYS 44 H -0.14 0.47 0.23 -0.55 8.50 8.51 2dloA16 CYS 44 HA -0.28 0.25 0.48 -0.75 4.58 4.28 2dloA16 CYS 44 HB2 -0.10 0.13 0.24 -0.04 2.97 3.20 2dloA16 CYS 44 HB3 -0.13 -0.32 0.19 -0.04 2.97 2.67 2dloA16 VAL 45 H -0.28 0.19 0.30 -0.55 8.24 7.90 2dloA16 VAL 45 HA -0.26 0.29 0.78 -0.75 4.13 4.19 2dloA16 VAL 45 HB -0.14 0.06 0.08 -0.04 2.12 2.07 2dloA16 VAL 45 HG13 -0.27 0.02 0.01 -0.04 0.97 0.69 2dloA16 VAL 45 HG23 -0.38 -0.02 -0.12 -0.04 0.95 0.39 2dloA16 VAL 46 H -0.19 -0.16 0.09 -0.55 8.24 7.43 2dloA16 VAL 46 HA -0.14 0.30 0.76 -0.75 4.13 4.29 2dloA16 VAL 46 HB 0.01 -0.23 0.21 -0.04 2.12 2.07 2dloA16 VAL 46 HG13 0.00 0.05 -0.14 -0.04 0.97 0.84 2dloA16 VAL 46 HG23 0.12 0.02 -0.06 -0.04 0.95 0.99 2dloA16 CYS 47 H -0.09 -0.05 0.12 -0.55 8.50 7.93 2dloA16 CYS 47 HA 0.07 0.23 0.48 -0.75 4.58 4.60 2dloA16 CYS 47 HB2 0.03 0.10 0.03 -0.04 2.97 3.09 2dloA16 CYS 47 HB3 0.01 0.01 0.08 -0.04 2.97 3.03 2dloA16 HIS 48 H -0.27 -0.22 -0.43 -0.55 8.41 6.95 2dloA16 HIS 48 HA -0.06 0.36 0.10 -0.75 4.63 4.28 2dloA16 HIS 48 HB2 -0.02 0.19 0.17 -0.04 3.26 3.57 2dloA16 HIS 48 HB3 -0.03 -0.00 0.07 -0.04 3.20 3.19 2dloA16 HIS 48 HD2 -0.04 0.02 -0.07 -0.04 6.97 6.84 2dloA16 HIS 48 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 2dloA16 ARG 49 H -0.03 -0.15 0.00 -0.55 8.46 7.72 2dloA16 ARG 49 HA 0.02 0.29 0.80 -0.75 4.34 4.71 2dloA16 ARG 49 HB2 0.02 0.10 0.00 -0.04 1.90 1.98 2dloA16 ARG 49 HB3 0.02 0.01 -0.09 -0.04 1.80 1.69 2dloA16 ARG 49 HG2 -0.01 -0.19 0.03 -0.04 1.67 1.45 2dloA16 ARG 49 HG3 -0.01 0.02 -0.40 -0.04 1.67 1.24 2dloA16 ARG 49 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.05 2dloA16 ARG 49 HD3 0.02 0.14 -0.12 -0.04 3.22 3.22 2dloA16 GLY 50 H 0.02 0.18 0.13 -0.55 8.43 8.21 2dloA16 GLY 50 HA2 0.02 0.31 0.55 -0.51 4.01 4.37 2dloA16 GLY 50 HA3 0.03 0.07 0.38 -0.51 4.01 3.98 2dloA16 LEU 51 H 0.02 0.40 0.15 -0.55 8.37 8.39 2dloA16 LEU 51 HA 0.08 0.12 0.51 -0.75 4.35 4.31 2dloA16 LEU 51 HB2 0.03 0.01 -0.04 -0.04 1.64 1.61 2dloA16 LEU 51 HB3 0.12 0.04 0.02 -0.04 1.64 1.78 2dloA16 LEU 51 HG -0.10 0.18 -0.06 -0.04 1.64 1.62 2dloA16 LEU 51 HD13 -0.38 -0.04 -0.21 -0.04 0.93 0.26 2dloA16 LEU 51 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2dloA16 ASP 52 H 0.08 0.34 -0.78 -0.55 8.40 7.50 2dloA16 ASP 52 HA 0.01 0.11 0.77 -0.75 4.63 4.77 2dloA16 ASP 52 HB2 0.02 -0.02 0.03 -0.04 2.71 2.69 2dloA16 ASP 52 HB3 0.07 0.03 -0.07 -0.04 2.70 2.69 2dloA16 GLY 53 H 0.03 0.25 0.08 -0.55 8.43 8.25 2dloA16 GLY 53 HA2 0.02 0.00 0.28 -0.51 4.01 3.80 2dloA16 GLY 53 HA3 0.03 0.22 0.86 -0.51 4.01 4.61 2dloA16 ILE 54 H 0.09 0.12 -0.17 -0.55 8.25 7.74 2dloA16 ILE 54 HA 0.05 0.22 0.84 -0.75 4.18 4.54 2dloA16 ILE 54 HB 0.08 0.06 -0.02 -0.04 1.89 1.97 2dloA16 ILE 54 HG12 0.06 0.00 -0.42 -0.04 1.49 1.09 2dloA16 ILE 54 HG13 0.11 -0.07 -0.17 -0.04 1.21 1.03 2dloA16 ILE 54 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 2dloA16 ILE 54 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 2dloA16 PRO 55 HA -0.00 0.07 0.47 -0.51 4.44 4.47 2dloA16 PRO 55 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2dloA16 PRO 55 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 2dloA16 PRO 55 HG2 0.04 -0.05 0.10 -0.04 2.03 2.08 2dloA16 PRO 55 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 2dloA16 PRO 55 HD2 0.05 0.08 0.22 -0.04 3.68 4.00 2dloA16 PRO 55 HD3 0.03 0.19 0.18 -0.04 3.65 4.02 2dloA16 PHE 56 H -0.26 0.27 0.24 -0.55 8.34 8.04 2dloA16 PHE 56 HA -0.05 -0.08 0.57 -0.75 4.62 4.31 2dloA16 PHE 56 HB2 -0.03 -0.12 -0.06 -0.04 3.15 2.90 2dloA16 PHE 56 HB3 0.04 0.15 -0.32 -0.04 3.06 2.88 2dloA16 PHE 56 HD2 0.02 0.07 -0.21 -0.04 7.28 7.12 2dloA16 PHE 56 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.24 2dloA16 PHE 56 HZ 0.08 -0.09 -0.08 -0.04 7.32 7.19 2dloA16 THR 57 H 0.22 0.23 0.02 -0.55 8.28 8.20 2dloA16 THR 57 HA -0.24 0.07 0.60 -0.75 4.39 4.07 2dloA16 THR 57 HB -0.41 0.09 -0.10 -0.04 4.32 3.86 2dloA16 THR 57 HG23 -1.21 0.02 -0.02 -0.04 1.22 -0.03 2dloA16 VAL 58 H -0.06 0.15 0.11 -0.55 8.24 7.89 2dloA16 VAL 58 HA 0.04 0.22 0.62 -0.75 4.13 4.25 2dloA16 VAL 58 HB 0.03 -0.07 -0.09 -0.04 2.12 1.96 2dloA16 VAL 58 HG13 0.11 0.00 -0.26 -0.04 0.97 0.79 2dloA16 VAL 58 HG23 0.03 0.02 -0.06 -0.04 0.95 0.89 2dloA16 ASP 59 H 0.09 -0.03 0.04 -0.55 8.40 7.96 2dloA16 ASP 59 HA 0.09 0.31 0.88 -0.75 4.63 5.16 2dloA16 ASP 59 HB2 0.28 0.05 0.15 -0.04 2.71 3.15 2dloA16 ASP 59 HB3 0.38 0.14 -0.03 -0.04 2.70 3.15 2dloA16 ALA 60 H 0.12 0.23 0.15 -0.55 8.40 8.35 2dloA16 ALA 60 HA 0.05 0.12 0.40 -0.75 4.34 4.15 2dloA16 ALA 60 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 2dloA16 THR 61 H 0.10 0.03 -0.31 -0.55 8.28 7.54 2dloA16 THR 61 HA 0.04 0.21 0.56 -0.75 4.39 4.45 2dloA16 THR 61 HB 0.04 0.07 0.14 -0.04 4.32 4.54 2dloA16 THR 61 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 2dloA16 SER 62 H 0.05 0.46 -0.80 -0.55 8.46 7.62 2dloA16 SER 62 HA 0.03 0.02 0.27 -0.75 4.49 4.05 2dloA16 SER 62 HB2 0.03 0.04 -0.02 -0.04 3.95 3.96 2dloA16 SER 62 HB3 0.02 0.14 -0.07 -0.04 3.93 3.98 2dloA16 GLN 63 H 0.04 -0.08 -0.38 -0.55 8.47 7.51 2dloA16 GLN 63 HA -0.16 0.26 0.83 -0.75 4.36 4.55 2dloA16 GLN 63 HB2 0.17 -0.14 0.04 -0.04 2.15 2.18 2dloA16 GLN 63 HB3 -0.42 -0.00 -0.07 -0.04 2.02 1.49 2dloA16 GLN 63 HG2 0.01 0.31 -0.21 -0.04 2.40 2.46 2dloA16 GLN 63 HG3 0.08 -0.04 -0.05 -0.04 2.39 2.34 2dloA16 GLN 63 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.90 2dloA16 GLN 63 HE22 -0.03 0.05 0.00 -0.04 7.69 7.68 2dloA16 ILE 64 H -0.26 0.32 0.06 -0.55 8.25 7.82 2dloA16 ILE 64 HA -0.09 0.05 0.26 -0.75 4.18 3.65 2dloA16 ILE 64 HB -0.53 0.08 0.10 -0.04 1.89 1.51 2dloA16 ILE 64 HG12 -0.19 -0.04 -0.14 -0.04 1.49 1.07 2dloA16 ILE 64 HG13 -0.26 0.07 -0.03 -0.04 1.21 0.95 2dloA16 ILE 64 HG23 -0.62 -0.04 -0.27 -0.04 0.93 -0.05 2dloA16 ILE 64 HD13 -0.91 0.02 -0.09 -0.04 0.88 -0.14 2dloA16 HIS 65 H 0.03 0.82 0.46 -0.55 8.41 9.18 2dloA16 HIS 65 HA -0.01 -0.08 1.02 -0.75 4.63 4.80 2dloA16 HIS 65 HB2 0.19 0.12 0.19 -0.04 3.26 3.72 2dloA16 HIS 65 HB3 0.18 -0.07 0.01 -0.04 3.20 3.28 2dloA16 HIS 65 HD2 -0.00 -0.13 -0.03 -0.04 6.97 6.76 2dloA16 HIS 65 HE1 0.06 -0.07 -0.03 -0.04 7.75 7.67 2dloA16 CYS 66 H 0.03 0.06 0.15 -0.55 8.50 8.19 2dloA16 CYS 66 HA 0.10 0.10 0.41 -0.75 4.58 4.44 2dloA16 CYS 66 HB2 0.05 0.11 0.07 -0.04 2.97 3.15 2dloA16 CYS 66 HB3 0.01 0.06 0.14 -0.04 2.97 3.14 2dloA16 ILE 67 H 0.06 0.27 0.19 -0.55 8.25 8.22 2dloA16 ILE 67 HA -0.07 0.08 0.32 -0.75 4.18 3.76 2dloA16 ILE 67 HB -0.00 -0.07 0.09 -0.04 1.89 1.87 2dloA16 ILE 67 HG12 0.02 0.09 -0.14 -0.04 1.49 1.42 2dloA16 ILE 67 HG13 0.01 0.04 -0.07 -0.04 1.21 1.15 2dloA16 ILE 67 HG23 -0.25 0.01 -0.10 -0.04 0.93 0.56 2dloA16 ILE 67 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.67 2dloA16 GLU 68 H 0.03 0.06 -0.27 -0.55 8.60 7.87 2dloA16 GLU 68 HA 0.06 0.08 0.31 -0.75 4.29 3.98 2dloA16 GLU 68 HB2 0.04 -0.15 0.06 -0.04 2.09 2.00 2dloA16 GLU 68 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 2dloA16 GLU 68 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 2dloA16 GLU 68 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 2dloA16 ASP 69 H 0.06 -0.02 -0.13 -0.55 8.40 7.77 2dloA16 ASP 69 HA 0.04 0.06 0.35 -0.75 4.63 4.34 2dloA16 ASP 69 HB2 0.10 -0.08 0.13 -0.04 2.71 2.81 2dloA16 ASP 69 HB3 0.09 0.05 -0.03 -0.04 2.70 2.76 2dloA16 PHE 70 H 0.23 0.54 -0.30 -0.55 8.34 8.26 2dloA16 PHE 70 HA 0.11 -0.06 0.25 -0.75 4.62 4.17 2dloA16 PHE 70 HB2 0.11 0.20 -0.02 -0.04 3.15 3.39 2dloA16 PHE 70 HB3 -0.09 0.00 -0.02 -0.04 3.06 2.91 2dloA16 PHE 70 HD2 0.02 -0.05 -0.05 -0.04 7.28 7.17 2dloA16 PHE 70 HE2 -0.27 -0.02 -0.06 -0.04 7.38 6.98 2dloA16 PHE 70 HZ -0.26 -0.01 -0.05 -0.04 7.32 6.96 2dloA16 HIS 71 H -0.04 0.54 -0.10 -0.55 8.41 8.27 2dloA16 HIS 71 HA -0.39 -0.03 0.27 -0.75 4.63 3.72 2dloA16 HIS 71 HB2 0.01 0.13 0.14 -0.04 3.26 3.50 2dloA16 HIS 71 HB3 -0.04 -0.02 -0.05 -0.04 3.20 3.04 2dloA16 HIS 71 HD2 0.05 -0.03 -0.08 -0.04 6.97 6.88 2dloA16 HIS 71 HE1 0.19 -0.02 -0.03 -0.04 7.75 7.85 2dloA16 ARG 72 H 0.09 0.39 -0.05 -0.55 8.46 8.34 2dloA16 ARG 72 HA 0.00 -0.03 0.29 -0.75 4.34 3.84 2dloA16 ARG 72 HB2 0.01 0.10 0.19 -0.04 1.90 2.16 2dloA16 ARG 72 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.69 2dloA16 ARG 72 HG2 0.05 0.05 0.10 -0.04 1.67 1.82 2dloA16 ARG 72 HG3 0.02 -0.11 -0.02 -0.04 1.67 1.52 2dloA16 ARG 72 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2dloA16 ARG 72 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 2dloA16 LYS 73 H -0.06 0.63 -0.19 -0.55 8.42 8.25 2dloA16 LYS 73 HA -0.19 -0.06 0.38 -0.75 4.32 3.70 2dloA16 LYS 73 HB2 -0.28 0.23 0.18 -0.04 1.87 1.96 2dloA16 LYS 73 HB3 -0.56 -0.10 0.02 -0.04 1.79 1.11 2dloA16 LYS 73 HG2 -0.15 -0.06 0.01 -0.04 1.46 1.21 2dloA16 LYS 73 HG3 -0.09 0.18 -0.20 -0.04 1.46 1.30 2dloA16 LYS 73 HD2 -0.33 0.01 -0.03 -0.04 1.69 1.30 2dloA16 LYS 73 HD3 -0.25 -0.13 -0.08 -0.04 1.68 1.18 2dloA16 LYS 73 HE2 -0.63 -0.12 -0.09 -0.04 2.99 2.11 2dloA16 LYS 73 HE3 -0.20 0.15 -0.01 -0.04 2.99 2.89 2dloA16 PHE 74 H -0.02 0.49 -0.02 -0.55 8.34 8.23 2dloA16 PHE 74 HA -0.10 0.06 0.65 -0.75 4.62 4.47 2dloA16 PHE 74 HB2 -0.34 0.02 0.08 -0.04 3.15 2.86 2dloA16 PHE 74 HB3 -0.14 -0.08 0.18 -0.04 3.06 2.98 2dloA16 PHE 74 HD2 -0.33 0.18 0.01 -0.04 7.28 7.11 2dloA16 PHE 74 HE2 0.12 -0.05 -0.02 -0.04 7.38 7.39 2dloA16 PHE 74 HZ 0.10 -0.12 -0.01 -0.04 7.32 7.25 2dloA16 ALA 75 H -0.05 0.57 -0.73 -0.55 8.40 7.64 2dloA16 ALA 75 HA -0.02 0.04 0.89 -0.75 4.34 4.49 2dloA16 ALA 75 HB3 -0.02 -0.03 -0.19 -0.04 1.41 1.13 2dloA16 SER 76 H -0.02 0.04 0.10 -0.55 8.46 8.03 2dloA16 SER 76 HA -0.02 -0.01 0.35 -0.75 4.49 4.05 2dloA16 SER 76 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 2dloA16 SER 76 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.99 2dloA16 GLY 77 H -0.03 0.14 0.19 -0.55 8.43 8.18 2dloA16 GLY 77 HA2 -0.02 0.09 0.62 -0.51 4.01 4.18 2dloA16 GLY 77 HA3 -0.03 0.11 0.34 -0.51 4.01 3.91 2dloA16 PRO 78 HA -0.02 0.08 0.45 -0.51 4.44 4.44 2dloA16 PRO 78 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.25 2dloA16 PRO 78 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2dloA16 PRO 78 HG2 -0.03 0.03 0.08 -0.04 2.03 2.08 2dloA16 PRO 78 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2dloA16 PRO 78 HD2 -0.03 0.18 0.22 -0.04 3.68 4.00 2dloA16 PRO 78 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 2dloA16 SER 79 H -0.04 0.14 -0.20 -0.55 8.46 7.81 2dloA16 SER 79 HA -0.03 0.10 0.74 -0.75 4.49 4.55 2dloA16 SER 79 HB2 -0.06 0.02 0.16 -0.04 3.95 4.03 2dloA16 SER 79 HB3 -0.06 0.06 0.07 -0.04 3.93 3.95 2dloA16 SER 80 H -0.03 0.22 0.08 -0.55 8.46 8.18 2dloA16 SER 80 HA -0.03 0.11 0.42 -0.75 4.49 4.23 2dloA16 SER 80 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 2dloA16 SER 80 HB3 -0.02 0.07 0.07 -0.04 3.93 4.01 2dloA16 GLY 81 H -0.02 0.16 0.06 -0.55 8.43 8.07 2dloA16 GLY 81 HA2 -0.02 0.01 0.14 -0.51 4.01 3.64 2dloA16 GLY 81 HA3 -0.03 0.25 0.59 -0.51 4.01 4.31