============================================================================= 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 -16.073 -13.302 -12.486 -99.200 -91.000 TYR 37 0.840 -1.167 -3.368 -3.701 -99.200 -91.000 HIS 38 0.900 -9.377 -1.842 -7.125 -99.200 -91.000 PHE 42 1.000 0.819 1.969 -4.098 -99.200 -91.000 HIS 48 0.900 -4.547 8.924 5.314 -99.200 -91.000 PHE 56 1.000 5.685 2.904 -3.683 -99.200 -91.000 HIS 65 0.900 4.827 5.767 6.261 -99.200 -91.000 PHE 70 1.000 11.947 7.116 3.934 -99.200 -91.000 HIS 71 0.900 12.981 12.301 1.628 -99.200 -91.000 PHE 74 1.000 11.814 6.918 9.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA4 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2dloA4 GLY 1 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.63 2dloA4 SER 2 H -0.00 0.10 0.13 -0.55 8.46 8.14 2dloA4 SER 2 HA -0.00 0.24 0.94 -0.75 4.49 4.90 2dloA4 SER 2 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2dloA4 SER 2 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.86 2dloA4 SER 3 H -0.00 0.23 0.15 -0.55 8.46 8.30 2dloA4 SER 3 HA -0.00 0.12 0.78 -0.75 4.49 4.64 2dloA4 SER 3 HB2 -0.00 0.04 -0.24 -0.04 3.95 3.70 2dloA4 SER 3 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 2dloA4 GLY 4 H -0.00 0.28 0.20 -0.55 8.43 8.36 2dloA4 GLY 4 HA2 -0.00 0.11 0.53 -0.51 4.01 4.14 2dloA4 GLY 4 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 2dloA4 SER 5 H 0.00 0.30 0.21 -0.55 8.46 8.42 2dloA4 SER 5 HA 0.00 0.07 0.47 -0.75 4.49 4.29 2dloA4 SER 5 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 2dloA4 SER 5 HB3 0.00 0.13 -0.19 -0.04 3.93 3.83 2dloA4 SER 6 H 0.00 0.11 0.16 -0.55 8.46 8.19 2dloA4 SER 6 HA 0.01 0.14 0.63 -0.75 4.49 4.51 2dloA4 SER 6 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 2dloA4 SER 6 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2dloA4 GLY 7 H 0.01 0.19 0.12 -0.55 8.43 8.21 2dloA4 GLY 7 HA2 0.01 0.18 0.96 -0.51 4.01 4.65 2dloA4 GLY 7 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2dloA4 GLU 8 H 0.01 0.20 0.07 -0.55 8.60 8.34 2dloA4 GLU 8 HA 0.02 0.18 0.86 -0.75 4.29 4.59 2dloA4 GLU 8 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 2dloA4 GLU 8 HB3 0.01 0.00 0.07 -0.04 1.99 2.04 2dloA4 GLU 8 HG2 0.01 -0.04 -0.24 -0.04 2.34 2.03 2dloA4 GLU 8 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.27 2dloA4 GLY 9 H 0.03 0.24 0.14 -0.55 8.43 8.29 2dloA4 GLY 9 HA2 0.03 0.10 0.72 -0.51 4.01 4.35 2dloA4 GLY 9 HA3 0.05 0.07 0.26 -0.51 4.01 3.87 2dloA4 CYS 10 H 0.04 0.18 0.04 -0.55 8.50 8.22 2dloA4 CYS 10 HA 0.04 0.15 0.66 -0.75 4.58 4.67 2dloA4 CYS 10 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 2dloA4 CYS 10 HB3 0.03 0.00 0.07 -0.04 2.97 3.03 2dloA4 TYR 11 H 0.10 0.50 -0.05 -0.55 8.29 8.29 2dloA4 TYR 11 HA -0.00 0.13 0.81 -0.75 4.56 4.75 2dloA4 TYR 11 HB2 0.00 0.03 -0.20 -0.04 3.06 2.84 2dloA4 TYR 11 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 2dloA4 TYR 11 HD2 0.00 0.01 -0.06 -0.04 7.15 7.07 2dloA4 TYR 11 HE2 0.00 0.01 -0.13 -0.04 6.85 6.70 2dloA4 VAL 12 H -0.19 0.22 0.09 -0.55 8.24 7.82 2dloA4 VAL 12 HA -0.32 0.18 0.95 -0.75 4.13 4.20 2dloA4 VAL 12 HB -0.12 0.03 0.01 -0.04 2.12 2.00 2dloA4 VAL 12 HG13 -0.07 0.02 -0.26 -0.04 0.97 0.62 2dloA4 VAL 12 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.87 2dloA4 ALA 13 H -0.33 0.29 0.16 -0.55 8.40 7.97 2dloA4 ALA 13 HA -0.15 0.14 0.57 -0.75 4.34 4.15 2dloA4 ALA 13 HB3 -0.22 0.02 -0.07 -0.04 1.41 1.10 2dloA4 THR 14 H -0.05 0.15 0.08 -0.55 8.28 7.92 2dloA4 THR 14 HA -0.04 0.07 0.45 -0.75 4.39 4.12 2dloA4 THR 14 HB -0.02 0.02 0.12 -0.04 4.32 4.40 2dloA4 THR 14 HG23 -0.02 0.00 0.04 -0.04 1.22 1.20 2dloA4 LEU 15 H -0.06 0.53 0.37 -0.55 8.37 8.67 2dloA4 LEU 15 HA -0.02 0.07 0.63 -0.75 4.35 4.27 2dloA4 LEU 15 HB2 0.00 0.13 -0.04 -0.04 1.64 1.69 2dloA4 LEU 15 HB3 0.01 0.09 -0.17 -0.04 1.64 1.53 2dloA4 LEU 15 HG -0.10 0.10 -0.23 -0.04 1.64 1.38 2dloA4 LEU 15 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.65 2dloA4 LEU 15 HD23 -0.01 -0.00 -0.24 -0.04 0.89 0.60 2dloA4 GLU 16 H -0.03 0.15 0.11 -0.55 8.60 8.28 2dloA4 GLU 16 HA -0.06 0.11 0.62 -0.75 4.29 4.21 2dloA4 GLU 16 HB2 -0.05 -0.04 0.05 -0.04 2.09 2.01 2dloA4 GLU 16 HB3 -0.08 0.03 -0.00 -0.04 1.99 1.90 2dloA4 GLU 16 HG2 -0.04 0.03 -0.05 -0.04 2.34 2.24 2dloA4 GLU 16 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 2dloA4 LYS 17 H -0.09 0.17 0.20 -0.55 8.42 8.14 2dloA4 LYS 17 HA -0.09 0.08 0.78 -0.75 4.32 4.34 2dloA4 LYS 17 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.85 2dloA4 LYS 17 HB3 -0.08 0.05 -0.16 -0.04 1.79 1.56 2dloA4 LYS 17 HG2 -0.03 -0.05 -0.34 -0.04 1.46 0.99 2dloA4 LYS 17 HG3 -0.05 0.05 -0.12 -0.04 1.46 1.30 2dloA4 LYS 17 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2dloA4 LYS 17 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.52 2dloA4 LYS 17 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2dloA4 LYS 17 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2dloA4 CYS 18 H -0.22 0.77 0.34 -0.55 8.50 8.84 2dloA4 CYS 18 HA -0.37 0.23 0.52 -0.75 4.58 4.20 2dloA4 CYS 18 HB2 -1.03 0.13 0.22 -0.04 2.97 2.24 2dloA4 CYS 18 HB3 -0.21 -0.19 0.30 -0.04 2.97 2.82 2dloA4 ALA 19 H -0.64 0.37 0.38 -0.55 8.40 7.96 2dloA4 ALA 19 HA -0.17 0.19 0.70 -0.75 4.34 4.31 2dloA4 ALA 19 HB3 -0.47 0.03 0.17 -0.04 1.41 1.09 2dloA4 THR 20 H -0.07 -0.20 -0.46 -0.55 8.28 7.01 2dloA4 THR 20 HA 0.08 0.33 0.95 -0.75 4.39 4.99 2dloA4 THR 20 HB 0.13 -0.19 0.09 -0.04 4.32 4.31 2dloA4 THR 20 HG23 0.08 0.05 -0.10 -0.04 1.22 1.20 2dloA4 CYS 21 H 0.02 -0.16 0.09 -0.55 8.50 7.91 2dloA4 CYS 21 HA 0.04 0.31 0.87 -0.75 4.58 5.05 2dloA4 CYS 21 HB2 0.06 0.09 0.08 -0.04 2.97 3.16 2dloA4 CYS 21 HB3 0.08 0.02 -0.02 -0.04 2.97 3.02 2dloA4 SER 22 H -0.03 -0.10 -0.04 -0.55 8.46 7.75 2dloA4 SER 22 HA -0.05 0.24 0.36 -0.75 4.49 4.28 2dloA4 SER 22 HB2 0.00 0.18 -0.34 -0.04 3.95 3.75 2dloA4 SER 22 HB3 -0.01 -0.02 0.27 -0.04 3.93 4.14 2dloA4 GLN 23 H -0.02 -0.03 0.11 -0.55 8.47 7.99 2dloA4 GLN 23 HA 0.04 0.32 0.91 -0.75 4.36 4.88 2dloA4 GLN 23 HB2 0.25 -0.19 -0.04 -0.04 2.15 2.13 2dloA4 GLN 23 HB3 0.15 0.09 -0.04 -0.04 2.02 2.18 2dloA4 GLN 23 HG2 0.05 0.13 0.01 -0.04 2.40 2.55 2dloA4 GLN 23 HG3 0.06 0.10 -0.43 -0.04 2.39 2.08 2dloA4 GLN 23 HE21 0.06 0.04 -0.05 -0.04 6.97 6.98 2dloA4 GLN 23 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 2dloA4 PRO 24 HA 0.00 0.05 0.40 -0.51 4.44 4.39 2dloA4 PRO 24 HB2 0.09 0.05 -0.10 -0.04 2.28 2.28 2dloA4 PRO 24 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 2dloA4 PRO 24 HG2 0.09 -0.01 0.10 -0.04 2.03 2.17 2dloA4 PRO 24 HG3 0.09 0.10 0.07 -0.04 2.03 2.25 2dloA4 PRO 24 HD2 0.07 0.09 0.22 -0.04 3.68 4.03 2dloA4 PRO 24 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 2dloA4 ILE 25 H 0.01 0.46 0.27 -0.55 8.25 8.44 2dloA4 ILE 25 HA 0.30 -0.04 0.53 -0.75 4.18 4.21 2dloA4 ILE 25 HB 0.02 0.03 0.05 -0.04 1.89 1.95 2dloA4 ILE 25 HG12 -0.39 -0.12 -0.04 -0.04 1.49 0.90 2dloA4 ILE 25 HG13 -0.17 0.02 0.19 -0.04 1.21 1.21 2dloA4 ILE 25 HG23 0.15 -0.10 -0.24 -0.04 0.93 0.70 2dloA4 ILE 25 HD13 -0.14 -0.01 -0.32 -0.04 0.88 0.37 2dloA4 LEU 26 H 0.10 -0.06 0.18 -0.55 8.37 8.05 2dloA4 LEU 26 HA 0.06 0.24 0.82 -0.75 4.35 4.71 2dloA4 LEU 26 HB2 0.04 -0.06 0.04 -0.04 1.64 1.62 2dloA4 LEU 26 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 2dloA4 LEU 26 HG 0.08 0.12 -0.42 -0.04 1.64 1.39 2dloA4 LEU 26 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 2dloA4 LEU 26 HD23 0.12 0.05 -0.21 -0.04 0.89 0.81 2dloA4 ASP 27 H 0.04 -0.05 0.16 -0.55 8.40 8.00 2dloA4 ASP 27 HA 0.02 0.13 0.46 -0.75 4.63 4.48 2dloA4 ASP 27 HB2 0.01 -0.10 0.23 -0.04 2.71 2.81 2dloA4 ASP 27 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 2dloA4 ARG 28 H 0.06 0.08 0.08 -0.55 8.46 8.13 2dloA4 ARG 28 HA 0.03 0.22 0.68 -0.75 4.34 4.52 2dloA4 ARG 28 HB2 0.02 0.12 -0.09 -0.04 1.90 1.92 2dloA4 ARG 28 HB3 0.04 -0.08 -0.00 -0.04 1.80 1.71 2dloA4 ARG 28 HG2 0.04 -0.08 -0.32 -0.04 1.67 1.27 2dloA4 ARG 28 HG3 0.03 -0.00 -0.09 -0.04 1.67 1.56 2dloA4 ARG 28 HD2 0.02 0.04 -0.02 -0.04 3.22 3.21 2dloA4 ARG 28 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2dloA4 ILE 29 H 0.03 0.24 0.05 -0.55 8.25 8.01 2dloA4 ILE 29 HA 0.04 0.13 0.86 -0.75 4.18 4.44 2dloA4 ILE 29 HB 0.01 0.03 0.11 -0.04 1.89 1.99 2dloA4 ILE 29 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 2dloA4 ILE 29 HG13 0.03 -0.02 -0.35 -0.04 1.21 0.83 2dloA4 ILE 29 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 2dloA4 ILE 29 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.84 2dloA4 LEU 30 H 0.03 0.41 0.16 -0.55 8.37 8.42 2dloA4 LEU 30 HA -0.01 0.13 0.84 -0.75 4.35 4.55 2dloA4 LEU 30 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.47 2dloA4 LEU 30 HB3 0.02 0.22 -0.06 -0.04 1.64 1.77 2dloA4 LEU 30 HG -0.11 0.07 -0.18 -0.04 1.64 1.38 2dloA4 LEU 30 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 2dloA4 LEU 30 HD23 -0.34 -0.02 -0.33 -0.04 0.89 0.17 2dloA4 ARG 31 H -0.03 0.19 0.13 -0.55 8.46 8.20 2dloA4 ARG 31 HA 0.02 0.16 0.64 -0.75 4.34 4.40 2dloA4 ARG 31 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.94 2dloA4 ARG 31 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.73 2dloA4 ARG 31 HG2 -0.00 -0.03 -0.14 -0.04 1.67 1.45 2dloA4 ARG 31 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 2dloA4 ARG 31 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2dloA4 ARG 31 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.17 2dloA4 ALA 32 H 0.04 0.73 0.23 -0.55 8.40 8.85 2dloA4 ALA 32 HA -0.13 0.06 0.64 -0.75 4.34 4.16 2dloA4 ALA 32 HB3 -1.02 0.03 -0.13 -0.04 1.41 0.25 2dloA4 MET 33 H 0.09 0.19 0.10 -0.55 8.47 8.30 2dloA4 MET 33 HA 0.11 0.05 0.32 -0.75 4.52 4.24 2dloA4 MET 33 HB2 0.01 0.25 -0.03 -0.04 2.15 2.34 2dloA4 MET 33 HB3 0.11 0.02 0.22 -0.04 2.03 2.34 2dloA4 MET 33 HG2 0.27 -0.07 -0.18 -0.04 2.63 2.60 2dloA4 MET 33 HG3 0.06 0.04 -0.12 -0.04 2.56 2.51 2dloA4 MET 33 HE3 0.22 -0.00 0.02 -0.04 2.10 2.29 2dloA4 GLY 34 H 0.04 0.03 -0.37 -0.55 8.43 7.58 2dloA4 GLY 34 HA2 0.03 -0.01 0.29 -0.51 4.01 3.82 2dloA4 GLY 34 HA3 0.05 0.15 0.54 -0.51 4.01 4.24 2dloA4 LYS 35 H 0.20 0.28 -0.84 -0.55 8.42 7.51 2dloA4 LYS 35 HA 0.03 0.12 0.60 -0.75 4.32 4.32 2dloA4 LYS 35 HB2 0.37 0.08 0.06 -0.04 1.87 2.34 2dloA4 LYS 35 HB3 -0.25 -0.02 0.09 -0.04 1.79 1.57 2dloA4 LYS 35 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 2dloA4 LYS 35 HG3 0.05 0.02 -0.00 -0.04 1.46 1.49 2dloA4 LYS 35 HD2 -0.13 -0.02 0.07 -0.04 1.69 1.58 2dloA4 LYS 35 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 2dloA4 LYS 35 HE2 0.08 0.00 0.04 -0.04 2.99 3.07 2dloA4 LYS 35 HE3 0.20 0.01 0.05 -0.04 2.99 3.21 2dloA4 ALA 36 H -0.17 0.17 0.15 -0.55 8.40 8.00 2dloA4 ALA 36 HA 0.07 0.20 0.88 -0.75 4.34 4.73 2dloA4 ALA 36 HB3 -0.08 0.01 -0.08 -0.04 1.41 1.22 2dloA4 TYR 37 H 0.16 0.85 0.32 -0.55 8.29 9.06 2dloA4 TYR 37 HA -0.12 -0.06 0.93 -0.75 4.56 4.55 2dloA4 TYR 37 HB2 -0.07 0.12 -0.02 -0.04 3.06 3.04 2dloA4 TYR 37 HB3 0.07 -0.12 0.10 -0.04 2.98 2.98 2dloA4 TYR 37 HD2 -0.00 -0.02 -0.27 -0.04 7.15 6.83 2dloA4 TYR 37 HE2 0.02 0.10 -0.17 -0.04 6.85 6.76 2dloA4 HIS 38 H 0.04 0.02 0.23 -0.55 8.41 8.15 2dloA4 HIS 38 HA 0.05 0.26 0.59 -0.75 4.63 4.78 2dloA4 HIS 38 HB2 0.07 -0.08 0.23 -0.04 3.26 3.45 2dloA4 HIS 38 HB3 0.05 0.02 0.14 -0.04 3.20 3.37 2dloA4 HIS 38 HD2 0.02 0.12 0.11 -0.04 6.97 7.18 2dloA4 HIS 38 HE1 0.01 0.04 -0.07 -0.04 7.75 7.68 2dloA4 PRO 39 HA 0.07 0.13 0.36 -0.51 4.44 4.49 2dloA4 PRO 39 HB2 0.04 0.08 0.07 -0.04 2.28 2.44 2dloA4 PRO 39 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 2dloA4 PRO 39 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 2dloA4 PRO 39 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 2dloA4 PRO 39 HD2 0.16 0.02 0.27 -0.04 3.68 4.10 2dloA4 PRO 39 HD3 0.14 0.34 0.23 -0.04 3.65 4.32 2dloA4 GLY 40 H 0.14 -0.24 -0.82 -0.55 8.43 6.96 2dloA4 GLY 40 HA2 0.06 0.27 0.81 -0.51 4.01 4.64 2dloA4 GLY 40 HA3 0.05 0.03 0.17 -0.51 4.01 3.75 2dloA4 CYS 41 H 0.18 -0.18 -0.09 -0.55 8.50 7.86 2dloA4 CYS 41 HA 0.09 0.19 0.43 -0.75 4.58 4.54 2dloA4 CYS 41 HB2 0.24 -0.16 0.21 -0.04 2.97 3.22 2dloA4 CYS 41 HB3 0.17 0.05 -0.02 -0.04 2.97 3.13 2dloA4 PHE 42 H 0.25 0.20 -0.11 -0.55 8.34 8.13 2dloA4 PHE 42 HA -0.11 0.02 0.28 -0.75 4.62 4.06 2dloA4 PHE 42 HB2 -0.06 0.05 -0.01 -0.04 3.15 3.09 2dloA4 PHE 42 HB3 -0.08 -0.04 -0.07 -0.04 3.06 2.83 2dloA4 PHE 42 HD2 -0.35 -0.02 -0.18 -0.04 7.28 6.69 2dloA4 PHE 42 HE2 -0.85 0.04 -0.12 -0.04 7.38 6.41 2dloA4 PHE 42 HZ -1.27 -0.06 -0.14 -0.04 7.32 5.81 2dloA4 THR 43 H -0.29 0.24 0.29 -0.55 8.28 7.98 2dloA4 THR 43 HA -0.17 0.13 0.76 -0.75 4.39 4.35 2dloA4 THR 43 HB -0.03 -0.15 -0.43 -0.04 4.32 3.67 2dloA4 THR 43 HG23 0.01 -0.06 -0.66 -0.04 1.22 0.47 2dloA4 CYS 44 H -0.16 0.43 0.22 -0.55 8.50 8.44 2dloA4 CYS 44 HA -0.30 0.24 0.42 -0.75 4.58 4.18 2dloA4 CYS 44 HB2 -0.12 0.12 0.23 -0.04 2.97 3.17 2dloA4 CYS 44 HB3 -0.15 -0.29 0.17 -0.04 2.97 2.66 2dloA4 VAL 45 H -0.34 0.19 0.30 -0.55 8.24 7.85 2dloA4 VAL 45 HA -0.24 0.29 0.78 -0.75 4.13 4.21 2dloA4 VAL 45 HB -0.16 0.05 0.09 -0.04 2.12 2.06 2dloA4 VAL 45 HG13 -0.27 -0.01 -0.01 -0.04 0.97 0.64 2dloA4 VAL 45 HG23 -0.57 -0.05 -0.12 -0.04 0.95 0.17 2dloA4 VAL 46 H -0.22 -0.17 0.06 -0.55 8.24 7.35 2dloA4 VAL 46 HA -0.14 0.30 0.79 -0.75 4.13 4.32 2dloA4 VAL 46 HB 0.03 -0.23 0.21 -0.04 2.12 2.09 2dloA4 VAL 46 HG13 0.01 0.05 -0.14 -0.04 0.97 0.84 2dloA4 VAL 46 HG23 0.16 0.02 -0.06 -0.04 0.95 1.02 2dloA4 CYS 47 H -0.10 -0.05 0.11 -0.55 8.50 7.92 2dloA4 CYS 47 HA 0.04 0.22 0.47 -0.75 4.58 4.56 2dloA4 CYS 47 HB2 0.02 0.10 0.02 -0.04 2.97 3.07 2dloA4 CYS 47 HB3 0.01 0.01 0.08 -0.04 2.97 3.03 2dloA4 HIS 48 H -0.30 -0.23 -0.46 -0.55 8.41 6.88 2dloA4 HIS 48 HA -0.07 0.35 0.08 -0.75 4.63 4.24 2dloA4 HIS 48 HB2 -0.02 0.18 0.14 -0.04 3.26 3.52 2dloA4 HIS 48 HB3 -0.03 0.01 0.05 -0.04 3.20 3.18 2dloA4 HIS 48 HD2 -0.04 0.04 -0.07 -0.04 6.97 6.86 2dloA4 HIS 48 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.63 2dloA4 ARG 49 H -0.05 -0.16 0.01 -0.55 8.46 7.71 2dloA4 ARG 49 HA 0.02 0.30 0.82 -0.75 4.34 4.72 2dloA4 ARG 49 HB2 0.01 0.09 0.01 -0.04 1.90 1.98 2dloA4 ARG 49 HB3 0.01 0.01 -0.10 -0.04 1.80 1.67 2dloA4 ARG 49 HG2 -0.03 -0.20 0.02 -0.04 1.67 1.43 2dloA4 ARG 49 HG3 -0.02 0.03 -0.39 -0.04 1.67 1.24 2dloA4 ARG 49 HD2 0.01 0.01 -0.05 -0.04 3.22 3.16 2dloA4 ARG 49 HD3 0.01 -0.10 -0.07 -0.04 3.22 3.02 2dloA4 GLY 50 H 0.01 0.17 0.12 -0.55 8.43 8.19 2dloA4 GLY 50 HA2 0.01 0.27 0.50 -0.51 4.01 4.28 2dloA4 GLY 50 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 2dloA4 LEU 51 H 0.00 0.54 0.18 -0.55 8.37 8.54 2dloA4 LEU 51 HA 0.07 0.14 0.61 -0.75 4.35 4.41 2dloA4 LEU 51 HB2 -0.06 0.03 -0.06 -0.04 1.64 1.50 2dloA4 LEU 51 HB3 0.12 0.03 0.04 -0.04 1.64 1.79 2dloA4 LEU 51 HG -0.15 0.19 -0.08 -0.04 1.64 1.56 2dloA4 LEU 51 HD13 -0.51 -0.03 -0.25 -0.04 0.93 0.10 2dloA4 LEU 51 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2dloA4 ASP 52 H 0.09 0.22 -0.72 -0.55 8.40 7.43 2dloA4 ASP 52 HA 0.08 0.12 0.69 -0.75 4.63 4.77 2dloA4 ASP 52 HB2 0.05 -0.01 0.08 -0.04 2.71 2.78 2dloA4 ASP 52 HB3 0.09 0.03 -0.02 -0.04 2.70 2.76 2dloA4 GLY 53 H 0.09 0.26 0.01 -0.55 8.43 8.25 2dloA4 GLY 53 HA2 0.04 0.00 0.25 -0.51 4.01 3.80 2dloA4 GLY 53 HA3 0.04 0.23 0.90 -0.51 4.01 4.67 2dloA4 ILE 54 H 0.12 0.11 -0.02 -0.55 8.25 7.91 2dloA4 ILE 54 HA 0.05 0.21 0.78 -0.75 4.18 4.46 2dloA4 ILE 54 HB 0.07 0.05 -0.00 -0.04 1.89 1.97 2dloA4 ILE 54 HG12 0.08 -0.06 -0.42 -0.04 1.49 1.05 2dloA4 ILE 54 HG13 0.12 -0.05 -0.10 -0.04 1.21 1.14 2dloA4 ILE 54 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2dloA4 ILE 54 HD13 0.05 0.02 -0.08 -0.04 0.88 0.82 2dloA4 PRO 55 HA -0.05 0.08 0.49 -0.51 4.44 4.44 2dloA4 PRO 55 HB2 -0.04 0.02 0.01 -0.04 2.28 2.22 2dloA4 PRO 55 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 2dloA4 PRO 55 HG2 0.02 -0.06 0.12 -0.04 2.03 2.06 2dloA4 PRO 55 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2dloA4 PRO 55 HD2 0.04 0.08 0.24 -0.04 3.68 4.00 2dloA4 PRO 55 HD3 0.02 0.19 0.18 -0.04 3.65 4.01 2dloA4 PHE 56 H -0.34 0.28 0.26 -0.55 8.34 7.98 2dloA4 PHE 56 HA -0.08 -0.04 0.63 -0.75 4.62 4.38 2dloA4 PHE 56 HB2 -0.07 -0.08 -0.10 -0.04 3.15 2.86 2dloA4 PHE 56 HB3 -0.00 0.12 -0.32 -0.04 3.06 2.82 2dloA4 PHE 56 HD2 0.04 0.09 -0.26 -0.04 7.28 7.11 2dloA4 PHE 56 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 2dloA4 PHE 56 HZ 0.06 -0.13 -0.03 -0.04 7.32 7.18 2dloA4 THR 57 H 0.14 0.36 0.13 -0.55 8.28 8.35 2dloA4 THR 57 HA -0.15 0.11 0.74 -0.75 4.39 4.34 2dloA4 THR 57 HB -0.44 0.05 -0.10 -0.04 4.32 3.79 2dloA4 THR 57 HG23 -1.12 -0.01 -0.02 -0.04 1.22 0.04 2dloA4 VAL 58 H -0.01 0.16 0.12 -0.55 8.24 7.96 2dloA4 VAL 58 HA 0.07 0.19 0.57 -0.75 4.13 4.21 2dloA4 VAL 58 HB 0.06 -0.01 -0.06 -0.04 2.12 2.06 2dloA4 VAL 58 HG13 0.12 0.01 -0.21 -0.04 0.97 0.84 2dloA4 VAL 58 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 2dloA4 ASP 59 H 0.11 -0.04 0.03 -0.55 8.40 7.95 2dloA4 ASP 59 HA 0.10 0.32 0.89 -0.75 4.63 5.19 2dloA4 ASP 59 HB2 0.23 0.05 0.16 -0.04 2.71 3.10 2dloA4 ASP 59 HB3 0.30 0.14 -0.01 -0.04 2.70 3.10 2dloA4 ALA 60 H 0.11 0.22 0.15 -0.55 8.40 8.34 2dloA4 ALA 60 HA 0.06 0.12 0.40 -0.75 4.34 4.16 2dloA4 ALA 60 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2dloA4 THR 61 H 0.09 0.03 -0.29 -0.55 8.28 7.56 2dloA4 THR 61 HA 0.05 0.21 0.57 -0.75 4.39 4.47 2dloA4 THR 61 HB 0.05 0.07 0.14 -0.04 4.32 4.54 2dloA4 THR 61 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 2dloA4 SER 62 H 0.06 0.50 -0.80 -0.55 8.46 7.67 2dloA4 SER 62 HA 0.04 0.02 0.27 -0.75 4.49 4.07 2dloA4 SER 62 HB2 0.04 0.05 -0.03 -0.04 3.95 3.96 2dloA4 SER 62 HB3 0.03 0.14 -0.03 -0.04 3.93 4.03 2dloA4 GLN 63 H 0.07 -0.09 -0.36 -0.55 8.47 7.55 2dloA4 GLN 63 HA -0.11 0.26 0.80 -0.75 4.36 4.56 2dloA4 GLN 63 HB2 0.21 -0.14 0.05 -0.04 2.15 2.23 2dloA4 GLN 63 HB3 -0.21 -0.00 -0.05 -0.04 2.02 1.72 2dloA4 GLN 63 HG2 0.03 0.28 -0.21 -0.04 2.40 2.46 2dloA4 GLN 63 HG3 0.11 -0.04 -0.05 -0.04 2.39 2.37 2dloA4 GLN 63 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 2dloA4 GLN 63 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.70 2dloA4 ILE 64 H -0.21 0.33 0.05 -0.55 8.25 7.87 2dloA4 ILE 64 HA -0.08 0.06 0.25 -0.75 4.18 3.66 2dloA4 ILE 64 HB -0.51 0.06 0.08 -0.04 1.89 1.48 2dloA4 ILE 64 HG12 -0.18 -0.04 -0.13 -0.04 1.49 1.10 2dloA4 ILE 64 HG13 -0.20 0.09 -0.01 -0.04 1.21 1.05 2dloA4 ILE 64 HG23 -0.76 -0.01 -0.30 -0.04 0.93 -0.18 2dloA4 ILE 64 HD13 -0.64 0.01 -0.09 -0.04 0.88 0.12 2dloA4 HIS 65 H 0.06 0.80 0.44 -0.55 8.41 9.17 2dloA4 HIS 65 HA -0.03 -0.08 1.04 -0.75 4.63 4.80 2dloA4 HIS 65 HB2 0.17 0.14 0.18 -0.04 3.26 3.70 2dloA4 HIS 65 HB3 0.15 -0.08 -0.01 -0.04 3.20 3.21 2dloA4 HIS 65 HD2 0.00 -0.15 0.00 -0.04 6.97 6.78 2dloA4 HIS 65 HE1 0.06 -0.04 -0.05 -0.04 7.75 7.69 2dloA4 CYS 66 H 0.02 0.03 0.18 -0.55 8.50 8.19 2dloA4 CYS 66 HA 0.06 0.15 0.45 -0.75 4.58 4.49 2dloA4 CYS 66 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 2dloA4 CYS 66 HB3 -0.01 0.06 0.14 -0.04 2.97 3.12 2dloA4 ILE 67 H 0.02 0.34 0.21 -0.55 8.25 8.27 2dloA4 ILE 67 HA -0.14 0.10 0.30 -0.75 4.18 3.69 2dloA4 ILE 67 HB -0.03 -0.06 0.10 -0.04 1.89 1.85 2dloA4 ILE 67 HG12 -0.02 0.15 -0.15 -0.04 1.49 1.43 2dloA4 ILE 67 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.14 2dloA4 ILE 67 HG23 -0.22 0.02 -0.15 -0.04 0.93 0.54 2dloA4 ILE 67 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.61 2dloA4 GLU 68 H -0.00 0.08 -0.26 -0.55 8.60 7.88 2dloA4 GLU 68 HA 0.07 0.09 0.33 -0.75 4.29 4.02 2dloA4 GLU 68 HB2 0.03 -0.13 0.07 -0.04 2.09 2.02 2dloA4 GLU 68 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 2dloA4 GLU 68 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2dloA4 GLU 68 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 2dloA4 ASP 69 H 0.05 0.03 -0.13 -0.55 8.40 7.81 2dloA4 ASP 69 HA 0.05 0.04 0.39 -0.75 4.63 4.36 2dloA4 ASP 69 HB2 0.13 -0.02 0.12 -0.04 2.71 2.90 2dloA4 ASP 69 HB3 0.09 0.04 0.00 -0.04 2.70 2.79 2dloA4 PHE 70 H 0.19 0.60 -0.26 -0.55 8.34 8.32 2dloA4 PHE 70 HA 0.10 -0.05 0.25 -0.75 4.62 4.17 2dloA4 PHE 70 HB2 0.01 0.06 -0.08 -0.04 3.15 3.09 2dloA4 PHE 70 HB3 -0.18 0.09 -0.00 -0.04 3.06 2.92 2dloA4 PHE 70 HD2 -0.10 -0.02 -0.09 -0.04 7.28 7.03 2dloA4 PHE 70 HE2 -0.30 -0.02 -0.06 -0.04 7.38 6.97 2dloA4 PHE 70 HZ -0.30 -0.00 -0.03 -0.04 7.32 6.95 2dloA4 HIS 71 H 0.03 0.62 -0.38 -0.55 8.41 8.13 2dloA4 HIS 71 HA -0.14 0.04 0.38 -0.75 4.63 4.16 2dloA4 HIS 71 HB2 0.05 0.11 0.19 -0.04 3.26 3.57 2dloA4 HIS 71 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.12 2dloA4 HIS 71 HD2 0.06 -0.05 -0.09 -0.04 6.97 6.85 2dloA4 HIS 71 HE1 0.16 -0.02 -0.05 -0.04 7.75 7.79 2dloA4 ARG 72 H 0.12 0.50 0.12 -0.55 8.46 8.65 2dloA4 ARG 72 HA 0.03 0.05 0.33 -0.75 4.34 4.00 2dloA4 ARG 72 HB2 0.04 -0.02 0.19 -0.04 1.90 2.07 2dloA4 ARG 72 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 2dloA4 ARG 72 HG2 0.04 0.03 0.05 -0.04 1.67 1.74 2dloA4 ARG 72 HG3 0.06 0.04 0.06 -0.04 1.67 1.78 2dloA4 ARG 72 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.09 2dloA4 ARG 72 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 2dloA4 LYS 73 H 0.01 0.62 -0.08 -0.55 8.42 8.42 2dloA4 LYS 73 HA -0.10 -0.02 0.33 -0.75 4.32 3.77 2dloA4 LYS 73 HB2 -0.07 -0.06 0.01 -0.04 1.87 1.71 2dloA4 LYS 73 HB3 -0.05 0.06 0.01 -0.04 1.79 1.77 2dloA4 LYS 73 HG2 -0.45 0.03 -0.14 -0.04 1.46 0.86 2dloA4 LYS 73 HG3 -0.18 -0.03 0.01 -0.04 1.46 1.22 2dloA4 LYS 73 HD2 -0.20 -0.06 -0.05 -0.04 1.69 1.34 2dloA4 LYS 73 HD3 -0.29 -0.01 -0.08 -0.04 1.68 1.27 2dloA4 LYS 73 HE2 -0.23 -0.05 -0.04 -0.04 2.99 2.63 2dloA4 LYS 73 HE3 -0.38 0.02 -0.05 -0.04 2.99 2.53 2dloA4 PHE 74 H 0.08 0.45 -0.23 -0.55 8.34 8.08 2dloA4 PHE 74 HA -0.14 0.01 0.60 -0.75 4.62 4.34 2dloA4 PHE 74 HB2 -0.48 0.26 0.21 -0.04 3.15 3.11 2dloA4 PHE 74 HB3 -0.24 -0.08 0.24 -0.04 3.06 2.94 2dloA4 PHE 74 HD2 -0.28 0.14 0.10 -0.04 7.28 7.20 2dloA4 PHE 74 HE2 -0.05 -0.06 0.00 -0.04 7.38 7.23 2dloA4 PHE 74 HZ 0.02 -0.10 0.01 -0.04 7.32 7.20 2dloA4 ALA 75 H -0.03 0.45 -0.98 -0.55 8.40 7.29 2dloA4 ALA 75 HA -0.01 0.10 0.88 -0.75 4.34 4.56 2dloA4 ALA 75 HB3 0.00 -0.07 0.03 -0.04 1.41 1.33 2dloA4 SER 76 H -0.05 0.14 -0.15 -0.55 8.46 7.86 2dloA4 SER 76 HA -0.03 0.15 0.90 -0.75 4.49 4.76 2dloA4 SER 76 HB2 -0.06 0.03 0.06 -0.04 3.95 3.95 2dloA4 SER 76 HB3 -0.08 0.02 0.11 -0.04 3.93 3.93 2dloA4 GLY 77 H -0.02 0.22 0.19 -0.55 8.43 8.27 2dloA4 GLY 77 HA2 -0.02 0.09 0.60 -0.51 4.01 4.17 2dloA4 GLY 77 HA3 -0.02 0.05 0.26 -0.51 4.01 3.80 2dloA4 PRO 78 HA -0.01 0.06 0.41 -0.51 4.44 4.38 2dloA4 PRO 78 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.25 2dloA4 PRO 78 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2dloA4 PRO 78 HG2 -0.01 0.07 -0.12 -0.04 2.03 1.94 2dloA4 PRO 78 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 2dloA4 PRO 78 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 2dloA4 PRO 78 HD3 -0.02 0.13 0.13 -0.04 3.65 3.85 2dloA4 SER 79 H -0.01 0.01 0.15 -0.55 8.46 8.06 2dloA4 SER 79 HA -0.01 0.27 0.87 -0.75 4.49 4.86 2dloA4 SER 79 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 2dloA4 SER 79 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2dloA4 SER 80 H -0.01 -0.01 0.14 -0.55 8.46 8.03 2dloA4 SER 80 HA -0.01 0.08 0.54 -0.75 4.49 4.36 2dloA4 SER 80 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 2dloA4 SER 80 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2dloA4 GLY 81 H -0.00 0.20 0.12 -0.55 8.43 8.19 2dloA4 GLY 81 HA2 -0.01 0.21 0.46 -0.51 4.01 4.16 2dloA4 GLY 81 HA3 -0.00 0.07 0.16 -0.51 4.01 3.72