============================================================================= 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 -16.784 -12.475 -12.707 -99.200 -91.000 TYR 37 0.840 -1.102 -3.454 -3.800 -99.200 -91.000 HIS 38 0.900 -9.243 -1.775 -7.073 -99.200 -91.000 PHE 42 1.000 0.914 2.026 -4.161 -99.200 -91.000 HIS 48 0.900 -4.933 9.404 5.365 -99.200 -91.000 PHE 56 1.000 5.505 3.127 -3.840 -99.200 -91.000 HIS 65 0.900 4.964 5.651 6.468 -99.200 -91.000 PHE 70 1.000 11.610 7.196 3.871 -99.200 -91.000 HIS 71 0.900 12.968 11.662 1.204 -99.200 -91.000 PHE 74 1.000 11.782 6.619 8.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA13 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2dloA13 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2dloA13 SER 2 H -0.00 0.08 0.06 -0.55 8.46 8.05 2dloA13 SER 2 HA -0.00 0.05 0.53 -0.75 4.49 4.32 2dloA13 SER 2 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2dloA13 SER 2 HB3 -0.00 0.04 0.01 -0.04 3.93 3.93 2dloA13 SER 3 H -0.00 0.14 0.25 -0.55 8.46 8.30 2dloA13 SER 3 HA -0.00 0.12 0.69 -0.75 4.49 4.55 2dloA13 SER 3 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 2dloA13 SER 3 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 2dloA13 GLY 4 H -0.00 0.28 0.23 -0.55 8.43 8.39 2dloA13 GLY 4 HA2 -0.00 0.07 0.42 -0.51 4.01 3.99 2dloA13 GLY 4 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 2dloA13 SER 5 H -0.00 0.25 0.14 -0.55 8.46 8.30 2dloA13 SER 5 HA -0.00 0.10 0.59 -0.75 4.49 4.42 2dloA13 SER 5 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.87 2dloA13 SER 5 HB3 -0.00 0.14 -0.10 -0.04 3.93 3.93 2dloA13 SER 6 H -0.00 0.20 0.05 -0.55 8.46 8.16 2dloA13 SER 6 HA -0.00 0.18 0.90 -0.75 4.49 4.81 2dloA13 SER 6 HB2 -0.00 0.01 0.01 -0.04 3.95 3.92 2dloA13 SER 6 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.05 2dloA13 GLY 7 H -0.00 0.22 0.01 -0.55 8.43 8.12 2dloA13 GLY 7 HA2 -0.00 0.05 0.51 -0.51 4.01 4.05 2dloA13 GLY 7 HA3 -0.00 0.02 0.31 -0.51 4.01 3.82 2dloA13 GLU 8 H -0.01 0.25 0.28 -0.55 8.60 8.58 2dloA13 GLU 8 HA 0.00 0.09 0.66 -0.75 4.29 4.29 2dloA13 GLU 8 HB2 -0.01 0.04 -0.32 -0.04 2.09 1.77 2dloA13 GLU 8 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 2dloA13 GLU 8 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2dloA13 GLU 8 HG3 -0.01 0.10 0.14 -0.04 2.34 2.52 2dloA13 GLY 9 H 0.00 0.12 0.16 -0.55 8.43 8.16 2dloA13 GLY 9 HA2 -0.01 0.22 0.94 -0.51 4.01 4.66 2dloA13 GLY 9 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2dloA13 CYS 10 H -0.01 0.23 0.22 -0.55 8.50 8.39 2dloA13 CYS 10 HA -0.23 0.15 0.74 -0.75 4.58 4.48 2dloA13 CYS 10 HB2 -0.16 0.02 0.09 -0.04 2.97 2.88 2dloA13 CYS 10 HB3 -0.10 0.08 -0.17 -0.04 2.97 2.74 2dloA13 TYR 11 H -0.58 0.23 0.17 -0.55 8.29 7.56 2dloA13 TYR 11 HA -0.00 0.16 0.87 -0.75 4.56 4.84 2dloA13 TYR 11 HB2 -0.00 0.07 0.05 -0.04 3.06 3.14 2dloA13 TYR 11 HB3 0.00 0.03 -0.09 -0.04 2.98 2.88 2dloA13 TYR 11 HD2 0.00 0.03 -0.35 -0.04 7.15 6.79 2dloA13 TYR 11 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 2dloA13 VAL 12 H 0.15 0.13 0.16 -0.55 8.24 8.13 2dloA13 VAL 12 HA 0.07 0.14 0.74 -0.75 4.13 4.33 2dloA13 VAL 12 HB 0.04 0.04 0.06 -0.04 2.12 2.22 2dloA13 VAL 12 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 2dloA13 VAL 12 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 2dloA13 ALA 13 H 0.07 0.30 0.27 -0.55 8.40 8.48 2dloA13 ALA 13 HA 0.05 0.10 0.43 -0.75 4.34 4.17 2dloA13 ALA 13 HB3 0.12 0.04 -0.14 -0.04 1.41 1.39 2dloA13 THR 14 H 0.03 0.18 0.08 -0.55 8.28 8.02 2dloA13 THR 14 HA 0.02 0.13 0.49 -0.75 4.39 4.27 2dloA13 THR 14 HB 0.01 0.02 0.19 -0.04 4.32 4.50 2dloA13 THR 14 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2dloA13 LEU 15 H 0.03 0.56 -0.59 -0.55 8.37 7.82 2dloA13 LEU 15 HA 0.02 0.16 0.93 -0.75 4.35 4.70 2dloA13 LEU 15 HB2 0.02 0.17 -0.03 -0.04 1.64 1.76 2dloA13 LEU 15 HB3 0.05 0.01 -0.12 -0.04 1.64 1.54 2dloA13 LEU 15 HG 0.06 -0.08 -0.11 -0.04 1.64 1.46 2dloA13 LEU 15 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.71 2dloA13 LEU 15 HD23 0.12 0.02 -0.14 -0.04 0.89 0.85 2dloA13 GLU 16 H -0.00 0.14 0.11 -0.55 8.60 8.30 2dloA13 GLU 16 HA -0.04 0.12 0.57 -0.75 4.29 4.18 2dloA13 GLU 16 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.96 2dloA13 GLU 16 HB3 -0.07 0.03 0.00 -0.04 1.99 1.91 2dloA13 GLU 16 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 2dloA13 GLU 16 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 2dloA13 LYS 17 H -0.08 0.17 0.16 -0.55 8.42 8.11 2dloA13 LYS 17 HA -0.09 0.08 0.79 -0.75 4.32 4.34 2dloA13 LYS 17 HB2 -0.08 -0.01 0.10 -0.04 1.87 1.84 2dloA13 LYS 17 HB3 -0.09 0.06 -0.17 -0.04 1.79 1.55 2dloA13 LYS 17 HG2 -0.05 -0.06 -0.34 -0.04 1.46 0.97 2dloA13 LYS 17 HG3 -0.05 0.05 -0.12 -0.04 1.46 1.30 2dloA13 LYS 17 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.53 2dloA13 LYS 17 HD3 -0.05 0.05 -0.20 -0.04 1.68 1.43 2dloA13 LYS 17 HE2 -0.05 0.03 -0.08 -0.04 2.99 2.85 2dloA13 LYS 17 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 2dloA13 CYS 18 H -0.23 0.72 0.32 -0.55 8.50 8.76 2dloA13 CYS 18 HA -0.38 0.20 0.51 -0.75 4.58 4.16 2dloA13 CYS 18 HB2 -1.22 0.11 0.21 -0.04 2.97 2.03 2dloA13 CYS 18 HB3 -0.31 -0.19 0.31 -0.04 2.97 2.73 2dloA13 ALA 19 H -0.66 0.29 0.36 -0.55 8.40 7.85 2dloA13 ALA 19 HA -0.18 0.21 0.74 -0.75 4.34 4.36 2dloA13 ALA 19 HB3 -0.66 0.03 0.18 -0.04 1.41 0.92 2dloA13 THR 20 H -0.05 -0.20 -0.48 -0.55 8.28 6.99 2dloA13 THR 20 HA 0.08 0.33 0.93 -0.75 4.39 4.98 2dloA13 THR 20 HB 0.11 -0.19 0.07 -0.04 4.32 4.27 2dloA13 THR 20 HG23 0.05 0.06 -0.10 -0.04 1.22 1.19 2dloA13 CYS 21 H 0.00 -0.19 0.11 -0.55 8.50 7.87 2dloA13 CYS 21 HA 0.02 0.32 0.88 -0.75 4.58 5.05 2dloA13 CYS 21 HB2 0.05 0.09 0.05 -0.04 2.97 3.13 2dloA13 CYS 21 HB3 0.07 0.03 -0.02 -0.04 2.97 3.01 2dloA13 SER 22 H -0.04 -0.15 0.02 -0.55 8.46 7.74 2dloA13 SER 22 HA -0.06 0.22 0.32 -0.75 4.49 4.22 2dloA13 SER 22 HB2 -0.02 -0.03 -0.41 -0.04 3.95 3.46 2dloA13 SER 22 HB3 -0.01 0.12 0.36 -0.04 3.93 4.36 2dloA13 GLN 23 H -0.05 -0.06 0.10 -0.55 8.47 7.91 2dloA13 GLN 23 HA -0.00 0.32 0.90 -0.75 4.36 4.83 2dloA13 GLN 23 HB2 0.22 -0.18 -0.03 -0.04 2.15 2.11 2dloA13 GLN 23 HB3 0.10 0.10 -0.04 -0.04 2.02 2.15 2dloA13 GLN 23 HG2 0.02 0.12 -0.05 -0.04 2.40 2.44 2dloA13 GLN 23 HG3 0.04 0.05 -0.44 -0.04 2.39 2.00 2dloA13 GLN 23 HE21 0.04 0.04 -0.08 -0.04 6.97 6.93 2dloA13 GLN 23 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2dloA13 PRO 24 HA -0.03 0.08 0.43 -0.51 4.44 4.41 2dloA13 PRO 24 HB2 -0.06 0.06 -0.09 -0.04 2.28 2.15 2dloA13 PRO 24 HB3 -0.07 0.06 0.04 -0.04 2.02 2.01 2dloA13 PRO 24 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 2dloA13 PRO 24 HG3 -0.12 0.06 0.09 -0.04 2.03 2.01 2dloA13 PRO 24 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2dloA13 PRO 24 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 2dloA13 ILE 25 H 0.01 0.54 0.30 -0.55 8.25 8.54 2dloA13 ILE 25 HA 0.27 -0.04 0.54 -0.75 4.18 4.20 2dloA13 ILE 25 HB 0.04 0.02 0.02 -0.04 1.89 1.93 2dloA13 ILE 25 HG12 -0.18 -0.11 -0.07 -0.04 1.49 1.09 2dloA13 ILE 25 HG13 -0.10 0.03 0.15 -0.04 1.21 1.25 2dloA13 ILE 25 HG23 0.17 -0.09 -0.25 -0.04 0.93 0.72 2dloA13 ILE 25 HD13 -0.09 -0.00 -0.34 -0.04 0.88 0.40 2dloA13 LEU 26 H 0.06 -0.04 0.19 -0.55 8.37 8.03 2dloA13 LEU 26 HA 0.05 0.24 0.85 -0.75 4.35 4.72 2dloA13 LEU 26 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 2dloA13 LEU 26 HB3 0.04 0.03 0.01 -0.04 1.64 1.67 2dloA13 LEU 26 HG 0.02 0.12 -0.35 -0.04 1.64 1.39 2dloA13 LEU 26 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2dloA13 LEU 26 HD23 0.05 0.04 -0.17 -0.04 0.89 0.76 2dloA13 ASP 27 H 0.01 -0.07 0.15 -0.55 8.40 7.94 2dloA13 ASP 27 HA 0.01 0.14 0.48 -0.75 4.63 4.51 2dloA13 ASP 27 HB2 -0.02 -0.09 0.24 -0.04 2.71 2.79 2dloA13 ASP 27 HB3 -0.00 0.06 0.06 -0.04 2.70 2.78 2dloA13 ARG 28 H 0.04 0.08 0.10 -0.55 8.46 8.13 2dloA13 ARG 28 HA 0.03 0.24 0.76 -0.75 4.34 4.62 2dloA13 ARG 28 HB2 0.02 0.10 -0.09 -0.04 1.90 1.89 2dloA13 ARG 28 HB3 0.03 -0.08 0.02 -0.04 1.80 1.74 2dloA13 ARG 28 HG2 0.03 -0.07 -0.31 -0.04 1.67 1.28 2dloA13 ARG 28 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 2dloA13 ARG 28 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 2dloA13 ARG 28 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2dloA13 ILE 29 H 0.03 0.24 0.06 -0.55 8.25 8.03 2dloA13 ILE 29 HA 0.06 0.13 0.86 -0.75 4.18 4.48 2dloA13 ILE 29 HB 0.02 0.03 0.10 -0.04 1.89 1.99 2dloA13 ILE 29 HG12 0.02 0.00 -0.14 -0.04 1.49 1.34 2dloA13 ILE 29 HG13 0.04 -0.02 -0.36 -0.04 1.21 0.82 2dloA13 ILE 29 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 2dloA13 ILE 29 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 2dloA13 LEU 30 H 0.05 0.49 0.19 -0.55 8.37 8.55 2dloA13 LEU 30 HA -0.01 0.13 0.84 -0.75 4.35 4.56 2dloA13 LEU 30 HB2 0.00 -0.04 -0.10 -0.04 1.64 1.47 2dloA13 LEU 30 HB3 0.03 0.18 -0.07 -0.04 1.64 1.73 2dloA13 LEU 30 HG -0.12 0.08 -0.20 -0.04 1.64 1.36 2dloA13 LEU 30 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 2dloA13 LEU 30 HD23 -0.36 -0.03 -0.41 -0.04 0.89 0.05 2dloA13 ARG 31 H -0.01 0.19 0.13 -0.55 8.46 8.21 2dloA13 ARG 31 HA 0.05 0.20 0.66 -0.75 4.34 4.50 2dloA13 ARG 31 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2dloA13 ARG 31 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 2dloA13 ARG 31 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.49 2dloA13 ARG 31 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2dloA13 ARG 31 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2dloA13 ARG 31 HD3 0.01 0.00 -0.04 -0.04 3.22 3.14 2dloA13 ALA 32 H 0.12 0.73 0.20 -0.55 8.40 8.90 2dloA13 ALA 32 HA -0.05 0.06 0.65 -0.75 4.34 4.25 2dloA13 ALA 32 HB3 -0.59 0.03 -0.13 -0.04 1.41 0.68 2dloA13 MET 33 H 0.08 0.19 0.10 -0.55 8.47 8.30 2dloA13 MET 33 HA 0.09 0.05 0.32 -0.75 4.52 4.23 2dloA13 MET 33 HB2 0.13 0.25 0.05 -0.04 2.15 2.54 2dloA13 MET 33 HB3 0.12 0.02 0.22 -0.04 2.03 2.36 2dloA13 MET 33 HG2 0.32 -0.08 -0.21 -0.04 2.63 2.61 2dloA13 MET 33 HG3 0.15 0.04 -0.12 -0.04 2.56 2.59 2dloA13 MET 33 HE3 0.12 0.00 0.00 -0.04 2.10 2.18 2dloA13 GLY 34 H 0.07 0.03 -0.38 -0.55 8.43 7.60 2dloA13 GLY 34 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 2dloA13 GLY 34 HA3 0.06 0.15 0.56 -0.51 4.01 4.27 2dloA13 LYS 35 H 0.21 0.25 -0.84 -0.55 8.42 7.48 2dloA13 LYS 35 HA 0.03 0.13 0.60 -0.75 4.32 4.32 2dloA13 LYS 35 HB2 0.39 0.09 0.06 -0.04 1.87 2.37 2dloA13 LYS 35 HB3 -0.29 -0.03 0.08 -0.04 1.79 1.52 2dloA13 LYS 35 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.43 2dloA13 LYS 35 HG3 0.06 0.02 -0.01 -0.04 1.46 1.48 2dloA13 LYS 35 HD2 0.12 0.03 0.05 -0.04 1.69 1.84 2dloA13 LYS 35 HD3 -0.11 -0.01 0.07 -0.04 1.68 1.59 2dloA13 LYS 35 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 2dloA13 LYS 35 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 2dloA13 ALA 36 H -0.22 0.19 0.14 -0.55 8.40 7.97 2dloA13 ALA 36 HA 0.08 0.24 0.93 -0.75 4.34 4.83 2dloA13 ALA 36 HB3 -0.07 0.00 -0.09 -0.04 1.41 1.21 2dloA13 TYR 37 H 0.19 0.85 0.31 -0.55 8.29 9.09 2dloA13 TYR 37 HA -0.12 -0.07 0.94 -0.75 4.56 4.55 2dloA13 TYR 37 HB2 0.05 0.12 -0.04 -0.04 3.06 3.15 2dloA13 TYR 37 HB3 0.07 -0.12 0.10 -0.04 2.98 3.00 2dloA13 TYR 37 HD2 0.02 0.01 -0.28 -0.04 7.15 6.86 2dloA13 TYR 37 HE2 0.03 0.19 -0.13 -0.04 6.85 6.90 2dloA13 HIS 38 H 0.03 0.02 0.23 -0.55 8.41 8.14 2dloA13 HIS 38 HA 0.05 0.28 0.63 -0.75 4.63 4.83 2dloA13 HIS 38 HB2 0.07 -0.09 0.23 -0.04 3.26 3.43 2dloA13 HIS 38 HB3 0.04 0.03 0.14 -0.04 3.20 3.38 2dloA13 HIS 38 HD2 0.01 0.14 0.07 -0.04 6.97 7.15 2dloA13 HIS 38 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 2dloA13 PRO 39 HA 0.05 0.12 0.37 -0.51 4.44 4.48 2dloA13 PRO 39 HB2 0.03 0.09 0.08 -0.04 2.28 2.44 2dloA13 PRO 39 HB3 0.04 0.05 0.05 -0.04 2.02 2.11 2dloA13 PRO 39 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 2dloA13 PRO 39 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2dloA13 PRO 39 HD2 0.12 0.02 0.28 -0.04 3.68 4.06 2dloA13 PRO 39 HD3 0.12 0.34 0.22 -0.04 3.65 4.30 2dloA13 GLY 40 H 0.14 -0.23 -0.80 -0.55 8.43 6.99 2dloA13 GLY 40 HA2 0.06 0.27 0.83 -0.51 4.01 4.66 2dloA13 GLY 40 HA3 0.05 0.03 0.18 -0.51 4.01 3.75 2dloA13 CYS 41 H 0.17 -0.17 -0.09 -0.55 8.50 7.87 2dloA13 CYS 41 HA 0.08 0.19 0.44 -0.75 4.58 4.54 2dloA13 CYS 41 HB2 0.21 -0.15 0.20 -0.04 2.97 3.19 2dloA13 CYS 41 HB3 0.14 0.05 -0.02 -0.04 2.97 3.09 2dloA13 PHE 42 H 0.23 0.20 -0.12 -0.55 8.34 8.10 2dloA13 PHE 42 HA -0.14 0.03 0.29 -0.75 4.62 4.05 2dloA13 PHE 42 HB2 -0.08 0.05 -0.01 -0.04 3.15 3.07 2dloA13 PHE 42 HB3 -0.11 -0.05 -0.12 -0.04 3.06 2.74 2dloA13 PHE 42 HD2 -0.40 -0.02 -0.20 -0.04 7.28 6.63 2dloA13 PHE 42 HE2 -1.22 0.01 -0.12 -0.04 7.38 6.02 2dloA13 PHE 42 HZ -1.08 -0.07 -0.13 -0.04 7.32 6.00 2dloA13 THR 43 H -0.29 0.25 0.34 -0.55 8.28 8.03 2dloA13 THR 43 HA -0.13 0.04 0.85 -0.75 4.39 4.40 2dloA13 THR 43 HB -0.03 -0.06 -0.25 -0.04 4.32 3.95 2dloA13 THR 43 HG23 0.01 -0.08 -0.58 -0.04 1.22 0.53 2dloA13 CYS 44 H -0.11 0.41 0.15 -0.55 8.50 8.40 2dloA13 CYS 44 HA -0.25 0.26 0.49 -0.75 4.58 4.33 2dloA13 CYS 44 HB2 -0.09 0.10 0.18 -0.04 2.97 3.12 2dloA13 CYS 44 HB3 -0.12 -0.32 0.17 -0.04 2.97 2.65 2dloA13 VAL 45 H -0.26 0.16 0.27 -0.55 8.24 7.86 2dloA13 VAL 45 HA -0.25 0.28 0.75 -0.75 4.13 4.17 2dloA13 VAL 45 HB -0.15 0.05 0.08 -0.04 2.12 2.06 2dloA13 VAL 45 HG13 -0.26 0.00 -0.08 -0.04 0.97 0.59 2dloA13 VAL 45 HG23 -0.32 -0.01 -0.11 -0.04 0.95 0.47 2dloA13 VAL 46 H -0.21 -0.17 0.07 -0.55 8.24 7.39 2dloA13 VAL 46 HA -0.15 0.30 0.76 -0.75 4.13 4.28 2dloA13 VAL 46 HB -0.01 -0.22 0.22 -0.04 2.12 2.07 2dloA13 VAL 46 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2dloA13 VAL 46 HG23 0.09 0.04 -0.04 -0.04 0.95 1.00 2dloA13 CYS 47 H -0.10 -0.04 0.12 -0.55 8.50 7.94 2dloA13 CYS 47 HA 0.07 0.23 0.48 -0.75 4.58 4.60 2dloA13 CYS 47 HB2 0.03 0.10 0.03 -0.04 2.97 3.09 2dloA13 CYS 47 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 2dloA13 HIS 48 H -0.26 -0.21 -0.42 -0.55 8.41 6.97 2dloA13 HIS 48 HA -0.05 0.36 0.15 -0.75 4.63 4.33 2dloA13 HIS 48 HB2 -0.02 0.18 0.16 -0.04 3.26 3.55 2dloA13 HIS 48 HB3 -0.03 0.00 0.09 -0.04 3.20 3.22 2dloA13 HIS 48 HD2 -0.04 0.02 -0.06 -0.04 6.97 6.84 2dloA13 HIS 48 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 2dloA13 ARG 49 H -0.02 -0.18 -0.10 -0.55 8.46 7.61 2dloA13 ARG 49 HA 0.03 0.25 0.56 -0.75 4.34 4.43 2dloA13 ARG 49 HB2 0.02 0.07 0.05 -0.04 1.90 2.00 2dloA13 ARG 49 HB3 0.02 0.01 -0.03 -0.04 1.80 1.75 2dloA13 ARG 49 HG2 -0.01 -0.20 0.01 -0.04 1.67 1.43 2dloA13 ARG 49 HG3 -0.01 0.06 -0.45 -0.04 1.67 1.23 2dloA13 ARG 49 HD2 0.02 -0.11 -0.06 -0.04 3.22 3.02 2dloA13 ARG 49 HD3 0.03 0.15 -0.09 -0.04 3.22 3.27 2dloA13 GLY 50 H 0.02 0.14 0.13 -0.55 8.43 8.17 2dloA13 GLY 50 HA2 0.02 0.23 0.56 -0.51 4.01 4.32 2dloA13 GLY 50 HA3 0.03 0.06 0.35 -0.51 4.01 3.94 2dloA13 LEU 51 H 0.03 0.69 0.24 -0.55 8.37 8.79 2dloA13 LEU 51 HA 0.08 0.16 0.71 -0.75 4.35 4.55 2dloA13 LEU 51 HB2 -0.05 0.06 -0.18 -0.04 1.64 1.44 2dloA13 LEU 51 HB3 0.07 -0.00 0.01 -0.04 1.64 1.68 2dloA13 LEU 51 HG -0.09 0.10 -0.28 -0.04 1.64 1.33 2dloA13 LEU 51 HD13 -0.32 -0.03 -0.34 -0.04 0.93 0.19 2dloA13 LEU 51 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.70 2dloA13 ASP 52 H 0.08 0.16 -0.48 -0.55 8.40 7.62 2dloA13 ASP 52 HA 0.01 0.12 0.73 -0.75 4.63 4.74 2dloA13 ASP 52 HB2 0.05 0.03 0.16 -0.04 2.71 2.90 2dloA13 ASP 52 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 2dloA13 GLY 53 H 0.06 0.24 -0.06 -0.55 8.43 8.12 2dloA13 GLY 53 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 2dloA13 GLY 53 HA3 0.03 0.22 0.86 -0.51 4.01 4.61 2dloA13 ILE 54 H 0.11 0.06 -0.03 -0.55 8.25 7.85 2dloA13 ILE 54 HA 0.06 0.21 0.80 -0.75 4.18 4.50 2dloA13 ILE 54 HB 0.08 0.07 0.01 -0.04 1.89 2.01 2dloA13 ILE 54 HG12 0.07 -0.06 -0.38 -0.04 1.49 1.07 2dloA13 ILE 54 HG13 0.12 -0.06 -0.09 -0.04 1.21 1.14 2dloA13 ILE 54 HG23 0.05 0.01 -0.06 -0.04 0.93 0.88 2dloA13 ILE 54 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 2dloA13 PRO 55 HA -0.05 0.07 0.49 -0.51 4.44 4.44 2dloA13 PRO 55 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 2dloA13 PRO 55 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 2dloA13 PRO 55 HG2 0.03 -0.04 0.12 -0.04 2.03 2.09 2dloA13 PRO 55 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2dloA13 PRO 55 HD2 0.05 0.09 0.24 -0.04 3.68 4.01 2dloA13 PRO 55 HD3 0.03 0.19 0.19 -0.04 3.65 4.01 2dloA13 PHE 56 H -0.37 0.25 0.25 -0.55 8.34 7.91 2dloA13 PHE 56 HA -0.07 -0.04 0.63 -0.75 4.62 4.39 2dloA13 PHE 56 HB2 -0.04 -0.09 -0.04 -0.04 3.15 2.94 2dloA13 PHE 56 HB3 0.03 0.11 -0.27 -0.04 3.06 2.89 2dloA13 PHE 56 HD2 0.04 0.11 -0.21 -0.04 7.28 7.18 2dloA13 PHE 56 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 2dloA13 PHE 56 HZ 0.06 -0.09 -0.05 -0.04 7.32 7.20 2dloA13 THR 57 H 0.18 0.29 0.11 -0.55 8.28 8.31 2dloA13 THR 57 HA -0.17 0.10 0.67 -0.75 4.39 4.23 2dloA13 THR 57 HB -0.47 0.07 -0.13 -0.04 4.32 3.76 2dloA13 THR 57 HG23 -1.19 -0.01 -0.03 -0.04 1.22 -0.05 2dloA13 VAL 58 H -0.03 0.18 0.13 -0.55 8.24 7.97 2dloA13 VAL 58 HA 0.09 0.12 0.74 -0.75 4.13 4.32 2dloA13 VAL 58 HB 0.06 -0.04 0.06 -0.04 2.12 2.16 2dloA13 VAL 58 HG13 0.12 0.00 -0.20 -0.04 0.97 0.85 2dloA13 VAL 58 HG23 0.05 0.03 -0.04 -0.04 0.95 0.94 2dloA13 ASP 59 H 0.10 0.06 0.07 -0.55 8.40 8.08 2dloA13 ASP 59 HA 0.08 0.27 0.70 -0.75 4.63 4.93 2dloA13 ASP 59 HB2 0.18 -0.11 0.16 -0.04 2.71 2.89 2dloA13 ASP 59 HB3 0.25 0.18 -0.06 -0.04 2.70 3.03 2dloA13 ALA 60 H 0.09 0.21 0.14 -0.55 8.40 8.30 2dloA13 ALA 60 HA 0.05 0.13 0.39 -0.75 4.34 4.16 2dloA13 ALA 60 HB3 0.06 0.02 0.13 -0.04 1.41 1.57 2dloA13 THR 61 H 0.09 0.07 -0.09 -0.55 8.28 7.80 2dloA13 THR 61 HA 0.04 0.13 0.34 -0.75 4.39 4.15 2dloA13 THR 61 HB 0.06 0.03 0.08 -0.04 4.32 4.45 2dloA13 THR 61 HG23 0.13 -0.04 -0.07 -0.04 1.22 1.20 2dloA13 SER 62 H 0.06 0.20 -1.10 -0.55 8.46 7.08 2dloA13 SER 62 HA 0.04 -0.03 0.31 -0.75 4.49 4.05 2dloA13 SER 62 HB2 0.02 0.27 0.09 -0.04 3.95 4.29 2dloA13 SER 62 HB3 0.02 -0.08 0.24 -0.04 3.93 4.07 2dloA13 GLN 63 H 0.05 -0.05 -0.25 -0.55 8.47 7.67 2dloA13 GLN 63 HA -0.14 0.29 0.80 -0.75 4.36 4.55 2dloA13 GLN 63 HB2 0.05 -0.10 0.06 -0.04 2.15 2.12 2dloA13 GLN 63 HB3 -0.33 0.02 0.01 -0.04 2.02 1.68 2dloA13 GLN 63 HG2 0.00 0.09 -0.42 -0.04 2.40 2.03 2dloA13 GLN 63 HG3 0.05 -0.03 -0.08 -0.04 2.39 2.29 2dloA13 GLN 63 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.87 2dloA13 GLN 63 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2dloA13 ILE 64 H -0.19 0.34 -0.11 -0.55 8.25 7.74 2dloA13 ILE 64 HA -0.06 0.02 0.25 -0.75 4.18 3.63 2dloA13 ILE 64 HB -0.49 0.09 0.07 -0.04 1.89 1.53 2dloA13 ILE 64 HG12 -0.16 -0.05 -0.10 -0.04 1.49 1.14 2dloA13 ILE 64 HG13 -0.24 0.08 0.01 -0.04 1.21 1.02 2dloA13 ILE 64 HG23 -0.60 -0.01 -0.26 -0.04 0.93 0.03 2dloA13 ILE 64 HD13 -0.89 0.01 -0.08 -0.04 0.88 -0.12 2dloA13 HIS 65 H 0.10 0.63 0.38 -0.55 8.41 8.98 2dloA13 HIS 65 HA -0.00 -0.04 1.05 -0.75 4.63 4.88 2dloA13 HIS 65 HB2 0.27 0.06 0.19 -0.04 3.26 3.74 2dloA13 HIS 65 HB3 0.21 -0.09 0.05 -0.04 3.20 3.32 2dloA13 HIS 65 HD2 0.00 -0.14 0.03 -0.04 6.97 6.82 2dloA13 HIS 65 HE1 0.07 -0.10 -0.01 -0.04 7.75 7.66 2dloA13 CYS 66 H 0.03 0.06 0.17 -0.55 8.50 8.22 2dloA13 CYS 66 HA 0.08 0.12 0.40 -0.75 4.58 4.42 2dloA13 CYS 66 HB2 0.04 0.11 0.05 -0.04 2.97 3.13 2dloA13 CYS 66 HB3 -0.00 0.04 0.12 -0.04 2.97 3.09 2dloA13 ILE 67 H 0.04 0.30 0.23 -0.55 8.25 8.27 2dloA13 ILE 67 HA -0.16 0.07 0.32 -0.75 4.18 3.66 2dloA13 ILE 67 HB -0.02 -0.08 0.12 -0.04 1.89 1.87 2dloA13 ILE 67 HG12 -0.00 0.23 -0.03 -0.04 1.49 1.64 2dloA13 ILE 67 HG13 -0.03 0.03 -0.08 -0.04 1.21 1.09 2dloA13 ILE 67 HG23 -0.34 0.01 -0.10 -0.04 0.93 0.46 2dloA13 ILE 67 HD13 -0.18 0.00 -0.14 -0.04 0.88 0.52 2dloA13 GLU 68 H 0.03 0.09 -0.18 -0.55 8.60 8.00 2dloA13 GLU 68 HA 0.09 0.08 0.30 -0.75 4.29 4.01 2dloA13 GLU 68 HB2 0.05 -0.13 0.03 -0.04 2.09 1.99 2dloA13 GLU 68 HB3 0.05 0.08 -0.02 -0.04 1.99 2.06 2dloA13 GLU 68 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2dloA13 GLU 68 HG3 0.06 0.03 0.04 -0.04 2.34 2.44 2dloA13 ASP 69 H 0.07 0.01 -0.26 -0.55 8.40 7.67 2dloA13 ASP 69 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2dloA13 ASP 69 HB2 0.11 -0.04 0.15 -0.04 2.71 2.90 2dloA13 ASP 69 HB3 0.07 0.04 0.00 -0.04 2.70 2.77 2dloA13 PHE 70 H 0.23 0.49 -0.17 -0.55 8.34 8.34 2dloA13 PHE 70 HA 0.11 -0.05 0.28 -0.75 4.62 4.20 2dloA13 PHE 70 HB2 0.14 0.06 -0.02 -0.04 3.15 3.29 2dloA13 PHE 70 HB3 -0.04 0.00 -0.01 -0.04 3.06 2.97 2dloA13 PHE 70 HD2 0.09 -0.04 -0.07 -0.04 7.28 7.22 2dloA13 PHE 70 HE2 -0.24 -0.00 -0.08 -0.04 7.38 7.02 2dloA13 PHE 70 HZ -0.31 0.01 -0.05 -0.04 7.32 6.93 2dloA13 HIS 71 H 0.24 0.50 -0.11 -0.55 8.41 8.50 2dloA13 HIS 71 HA -0.06 -0.03 0.23 -0.75 4.63 4.02 2dloA13 HIS 71 HB2 0.11 0.13 0.03 -0.04 3.26 3.50 2dloA13 HIS 71 HB3 0.06 -0.00 -0.08 -0.04 3.20 3.14 2dloA13 HIS 71 HD2 0.10 -0.01 -0.11 -0.04 6.97 6.90 2dloA13 HIS 71 HE1 0.16 -0.01 -0.04 -0.04 7.75 7.82 2dloA13 ARG 72 H 0.12 0.38 -0.16 -0.55 8.46 8.24 2dloA13 ARG 72 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 2dloA13 ARG 72 HB2 0.00 0.14 0.26 -0.04 1.90 2.26 2dloA13 ARG 72 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 2dloA13 ARG 72 HG2 0.02 -0.05 0.06 -0.04 1.67 1.67 2dloA13 ARG 72 HG3 0.06 0.20 0.16 -0.04 1.67 2.05 2dloA13 ARG 72 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.11 2dloA13 ARG 72 HD3 0.02 -0.07 -0.02 -0.04 3.22 3.11 2dloA13 LYS 73 H -0.12 0.60 -0.14 -0.55 8.42 8.20 2dloA13 LYS 73 HA -0.25 -0.02 0.42 -0.75 4.32 3.71 2dloA13 LYS 73 HB2 -0.70 0.07 0.18 -0.04 1.87 1.38 2dloA13 LYS 73 HB3 -0.68 -0.10 0.03 -0.04 1.79 1.00 2dloA13 LYS 73 HG2 -0.21 -0.04 -0.01 -0.04 1.46 1.16 2dloA13 LYS 73 HG3 -0.17 0.23 -0.20 -0.04 1.46 1.28 2dloA13 LYS 73 HD2 -0.42 -0.00 -0.03 -0.04 1.69 1.20 2dloA13 LYS 73 HD3 -0.24 -0.09 -0.08 -0.04 1.68 1.23 2dloA13 LYS 73 HE2 -0.40 -0.13 -0.09 -0.04 2.99 2.32 2dloA13 LYS 73 HE3 -0.34 0.12 0.00 -0.04 2.99 2.73 2dloA13 PHE 74 H -0.31 0.53 0.02 -0.55 8.34 8.02 2dloA13 PHE 74 HA -0.16 0.05 0.56 -0.75 4.62 4.32 2dloA13 PHE 74 HB2 -0.51 0.01 0.03 -0.04 3.15 2.63 2dloA13 PHE 74 HB3 -0.20 -0.06 0.16 -0.04 3.06 2.91 2dloA13 PHE 74 HD2 -0.77 0.11 -0.04 -0.04 7.28 6.53 2dloA13 PHE 74 HE2 -0.04 -0.05 -0.03 -0.04 7.38 7.22 2dloA13 PHE 74 HZ 0.01 -0.09 -0.03 -0.04 7.32 7.17 2dloA13 ALA 75 H -0.09 0.28 -1.03 -0.55 8.40 7.02 2dloA13 ALA 75 HA -0.01 -0.07 0.76 -0.75 4.34 4.26 2dloA13 ALA 75 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 2dloA13 SER 76 H -0.02 0.05 0.15 -0.55 8.46 8.10 2dloA13 SER 76 HA -0.02 0.01 0.39 -0.75 4.49 4.12 2dloA13 SER 76 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.01 2dloA13 SER 76 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2dloA13 GLY 77 H -0.02 0.17 0.28 -0.55 8.43 8.32 2dloA13 GLY 77 HA2 -0.02 0.15 0.83 -0.51 4.01 4.46 2dloA13 GLY 77 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 2dloA13 PRO 78 HA -0.01 0.07 0.43 -0.51 4.44 4.42 2dloA13 PRO 78 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2dloA13 PRO 78 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 2dloA13 PRO 78 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 2dloA13 PRO 78 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 2dloA13 PRO 78 HD2 -0.02 0.14 0.25 -0.04 3.68 4.01 2dloA13 PRO 78 HD3 -0.01 0.14 0.20 -0.04 3.65 3.93 2dloA13 SER 79 H -0.02 0.07 -0.37 -0.55 8.46 7.60 2dloA13 SER 79 HA -0.02 0.17 0.89 -0.75 4.49 4.78 2dloA13 SER 79 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.82 2dloA13 SER 79 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.86 2dloA13 SER 80 H -0.02 0.16 0.09 -0.55 8.46 8.14 2dloA13 SER 80 HA -0.03 0.17 0.93 -0.75 4.49 4.81 2dloA13 SER 80 HB2 -0.02 -0.02 0.16 -0.04 3.95 4.04 2dloA13 SER 80 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.88 2dloA13 GLY 81 H -0.05 0.20 0.02 -0.55 8.43 8.05 2dloA13 GLY 81 HA2 -0.05 0.04 0.16 -0.51 4.01 3.65 2dloA13 GLY 81 HA3 -0.04 0.24 0.76 -0.51 4.01 4.46