============================================================================= 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 -13.640 -17.521 -9.759 -99.200 -91.000 TYR 37 0.840 -1.329 -3.439 -3.444 -99.200 -91.000 HIS 38 0.900 -9.344 -1.844 -7.227 -99.200 -91.000 PHE 42 1.000 0.704 2.227 -3.781 -99.200 -91.000 HIS 48 0.900 -4.656 8.951 5.529 -99.200 -91.000 PHE 56 1.000 5.574 2.719 -3.603 -99.200 -91.000 HIS 65 0.900 4.974 5.808 6.397 -99.200 -91.000 PHE 70 1.000 11.576 7.152 4.095 -99.200 -91.000 HIS 71 0.900 13.062 11.787 0.544 -99.200 -91.000 PHE 74 1.000 11.933 6.426 8.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA3 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.66 2dloA3 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.64 2dloA3 SER 2 H 0.00 0.15 0.09 -0.55 8.46 8.16 2dloA3 SER 2 HA 0.00 0.22 0.89 -0.75 4.49 4.85 2dloA3 SER 2 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 2dloA3 SER 2 HB3 0.00 0.10 -0.09 -0.04 3.93 3.89 2dloA3 SER 3 H 0.00 0.12 0.14 -0.55 8.46 8.18 2dloA3 SER 3 HA 0.00 0.13 0.42 -0.75 4.49 4.29 2dloA3 SER 3 HB2 0.00 0.05 -0.03 -0.04 3.95 3.94 2dloA3 SER 3 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 2dloA3 GLY 4 H 0.00 -0.03 -0.02 -0.55 8.43 7.84 2dloA3 GLY 4 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2dloA3 GLY 4 HA3 0.00 0.23 0.71 -0.51 4.01 4.44 2dloA3 SER 5 H 0.00 0.05 0.12 -0.55 8.46 8.09 2dloA3 SER 5 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2dloA3 SER 5 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2dloA3 SER 5 HB3 0.00 0.03 -0.16 -0.04 3.93 3.76 2dloA3 SER 6 H 0.00 0.27 0.17 -0.55 8.46 8.36 2dloA3 SER 6 HA 0.00 0.16 0.83 -0.75 4.49 4.73 2dloA3 SER 6 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2dloA3 SER 6 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 2dloA3 GLY 7 H 0.00 0.08 0.08 -0.55 8.43 8.05 2dloA3 GLY 7 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 2dloA3 GLY 7 HA3 0.01 0.13 0.45 -0.51 4.01 4.09 2dloA3 GLU 8 H 0.01 0.06 0.11 -0.55 8.60 8.23 2dloA3 GLU 8 HA 0.01 0.19 0.69 -0.75 4.29 4.43 2dloA3 GLU 8 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 2dloA3 GLU 8 HB3 0.01 -0.05 0.21 -0.04 1.99 2.12 2dloA3 GLU 8 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2dloA3 GLU 8 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2dloA3 GLY 9 H 0.01 0.10 0.06 -0.55 8.43 8.05 2dloA3 GLY 9 HA2 0.03 0.21 0.88 -0.51 4.01 4.61 2dloA3 GLY 9 HA3 0.03 0.05 0.31 -0.51 4.01 3.88 2dloA3 CYS 10 H 0.05 0.24 -0.08 -0.55 8.50 8.16 2dloA3 CYS 10 HA 0.03 0.22 0.90 -0.75 4.58 4.97 2dloA3 CYS 10 HB2 0.02 0.03 0.09 -0.04 2.97 3.06 2dloA3 CYS 10 HB3 0.02 -0.02 -0.07 -0.04 2.97 2.86 2dloA3 TYR 11 H 0.11 0.30 -0.11 -0.55 8.29 8.03 2dloA3 TYR 11 HA -0.01 0.21 0.84 -0.75 4.56 4.85 2dloA3 TYR 11 HB2 -0.00 0.03 -0.16 -0.04 3.06 2.88 2dloA3 TYR 11 HB3 -0.00 -0.00 -0.09 -0.04 2.98 2.84 2dloA3 TYR 11 HD2 -0.00 0.03 -0.09 -0.04 7.15 7.05 2dloA3 TYR 11 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.74 2dloA3 VAL 12 H -1.47 0.24 0.11 -0.55 8.24 6.56 2dloA3 VAL 12 HA -0.21 0.08 0.49 -0.75 4.13 3.74 2dloA3 VAL 12 HB -0.15 0.12 -0.30 -0.04 2.12 1.74 2dloA3 VAL 12 HG13 -0.21 -0.02 -0.07 -0.04 0.97 0.63 2dloA3 VAL 12 HG23 -0.10 -0.05 0.02 -0.04 0.95 0.77 2dloA3 ALA 13 H -0.13 0.26 0.04 -0.55 8.40 8.03 2dloA3 ALA 13 HA -0.15 0.17 0.90 -0.75 4.34 4.51 2dloA3 ALA 13 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 2dloA3 THR 14 H -0.07 0.19 0.01 -0.55 8.28 7.86 2dloA3 THR 14 HA -0.04 0.01 0.27 -0.75 4.39 3.88 2dloA3 THR 14 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 2dloA3 THR 14 HG23 -0.00 0.00 -0.24 -0.04 1.22 0.94 2dloA3 LEU 15 H -0.05 -0.01 -0.61 -0.55 8.37 7.14 2dloA3 LEU 15 HA -0.02 0.09 0.70 -0.75 4.35 4.37 2dloA3 LEU 15 HB2 0.00 0.16 0.03 -0.04 1.64 1.79 2dloA3 LEU 15 HB3 0.00 0.15 -0.07 -0.04 1.64 1.68 2dloA3 LEU 15 HG -0.02 -0.30 -0.07 -0.04 1.64 1.21 2dloA3 LEU 15 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 2dloA3 LEU 15 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2dloA3 GLU 16 H -0.03 0.15 0.08 -0.55 8.60 8.26 2dloA3 GLU 16 HA -0.06 0.12 0.55 -0.75 4.29 4.14 2dloA3 GLU 16 HB2 -0.06 -0.04 -0.02 -0.04 2.09 1.93 2dloA3 GLU 16 HB3 -0.09 0.03 -0.01 -0.04 1.99 1.89 2dloA3 GLU 16 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.18 2dloA3 GLU 16 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.25 2dloA3 LYS 17 H -0.09 0.18 0.13 -0.55 8.42 8.08 2dloA3 LYS 17 HA -0.08 0.13 0.86 -0.75 4.32 4.48 2dloA3 LYS 17 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 2dloA3 LYS 17 HB3 -0.07 0.05 -0.15 -0.04 1.79 1.58 2dloA3 LYS 17 HG2 -0.01 -0.07 -0.34 -0.04 1.46 1.00 2dloA3 LYS 17 HG3 -0.03 0.02 -0.16 -0.04 1.46 1.25 2dloA3 LYS 17 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 2dloA3 LYS 17 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 2dloA3 LYS 17 HE2 0.03 -0.08 -0.07 -0.04 2.99 2.84 2dloA3 LYS 17 HE3 0.04 0.25 0.03 -0.04 2.99 3.27 2dloA3 CYS 18 H -0.23 0.63 0.28 -0.55 8.50 8.64 2dloA3 CYS 18 HA -0.36 0.20 0.48 -0.75 4.58 4.15 2dloA3 CYS 18 HB2 -1.05 0.12 0.20 -0.04 2.97 2.21 2dloA3 CYS 18 HB3 -0.22 -0.19 0.27 -0.04 2.97 2.79 2dloA3 ALA 19 H -0.60 0.33 0.37 -0.55 8.40 7.95 2dloA3 ALA 19 HA -0.16 0.20 0.72 -0.75 4.34 4.36 2dloA3 ALA 19 HB3 -0.53 0.02 0.17 -0.04 1.41 1.04 2dloA3 THR 20 H -0.05 -0.20 -0.45 -0.55 8.28 7.04 2dloA3 THR 20 HA 0.08 0.33 0.94 -0.75 4.39 4.99 2dloA3 THR 20 HB 0.13 -0.19 0.08 -0.04 4.32 4.30 2dloA3 THR 20 HG23 0.07 0.06 -0.09 -0.04 1.22 1.22 2dloA3 CYS 21 H 0.03 -0.16 0.08 -0.55 8.50 7.90 2dloA3 CYS 21 HA 0.04 0.31 0.87 -0.75 4.58 5.04 2dloA3 CYS 21 HB2 0.06 0.09 0.07 -0.04 2.97 3.15 2dloA3 CYS 21 HB3 0.08 0.03 -0.03 -0.04 2.97 3.01 2dloA3 SER 22 H -0.02 -0.09 -0.05 -0.55 8.46 7.75 2dloA3 SER 22 HA -0.04 0.26 0.33 -0.75 4.49 4.28 2dloA3 SER 22 HB2 0.01 0.22 -0.22 -0.04 3.95 3.92 2dloA3 SER 22 HB3 -0.00 -0.03 0.24 -0.04 3.93 4.09 2dloA3 GLN 23 H -0.02 -0.02 0.07 -0.55 8.47 7.95 2dloA3 GLN 23 HA 0.04 0.31 0.89 -0.75 4.36 4.85 2dloA3 GLN 23 HB2 0.25 -0.19 -0.05 -0.04 2.15 2.12 2dloA3 GLN 23 HB3 0.15 0.09 -0.06 -0.04 2.02 2.16 2dloA3 GLN 23 HG2 0.05 0.09 -0.02 -0.04 2.40 2.49 2dloA3 GLN 23 HG3 0.06 0.11 -0.44 -0.04 2.39 2.08 2dloA3 GLN 23 HE21 0.06 0.05 -0.07 -0.04 6.97 6.97 2dloA3 GLN 23 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2dloA3 PRO 24 HA 0.01 0.10 0.44 -0.51 4.44 4.48 2dloA3 PRO 24 HB2 0.05 0.07 -0.08 -0.04 2.28 2.28 2dloA3 PRO 24 HB3 0.05 0.04 0.02 -0.04 2.02 2.08 2dloA3 PRO 24 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 2dloA3 PRO 24 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 2dloA3 PRO 24 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 2dloA3 PRO 24 HD3 0.04 0.20 0.16 -0.04 3.65 4.01 2dloA3 ILE 25 H 0.00 0.59 0.34 -0.55 8.25 8.64 2dloA3 ILE 25 HA 0.27 -0.05 0.52 -0.75 4.18 4.17 2dloA3 ILE 25 HB 0.01 0.02 0.05 -0.04 1.89 1.93 2dloA3 ILE 25 HG12 -0.29 -0.09 -0.04 -0.04 1.49 1.04 2dloA3 ILE 25 HG13 -0.16 0.04 0.12 -0.04 1.21 1.18 2dloA3 ILE 25 HG23 0.15 -0.06 -0.30 -0.04 0.93 0.67 2dloA3 ILE 25 HD13 -0.12 -0.01 -0.30 -0.04 0.88 0.41 2dloA3 LEU 26 H 0.08 -0.07 0.22 -0.55 8.37 8.05 2dloA3 LEU 26 HA 0.03 0.26 0.86 -0.75 4.35 4.74 2dloA3 LEU 26 HB2 0.02 -0.05 0.05 -0.04 1.64 1.61 2dloA3 LEU 26 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2dloA3 LEU 26 HG 0.05 0.14 -0.36 -0.04 1.64 1.42 2dloA3 LEU 26 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2dloA3 LEU 26 HD23 0.04 0.05 -0.16 -0.04 0.89 0.77 2dloA3 ASP 27 H 0.03 -0.10 0.17 -0.55 8.40 7.95 2dloA3 ASP 27 HA 0.01 0.15 0.53 -0.75 4.63 4.57 2dloA3 ASP 27 HB2 -0.00 -0.10 0.24 -0.04 2.71 2.81 2dloA3 ASP 27 HB3 0.01 0.06 0.05 -0.04 2.70 2.77 2dloA3 ARG 28 H 0.06 0.08 0.11 -0.55 8.46 8.15 2dloA3 ARG 28 HA 0.03 0.23 0.70 -0.75 4.34 4.54 2dloA3 ARG 28 HB2 0.02 0.13 -0.08 -0.04 1.90 1.93 2dloA3 ARG 28 HB3 0.04 -0.08 0.01 -0.04 1.80 1.72 2dloA3 ARG 28 HG2 0.04 -0.08 -0.31 -0.04 1.67 1.28 2dloA3 ARG 28 HG3 0.02 0.01 -0.11 -0.04 1.67 1.55 2dloA3 ARG 28 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2dloA3 ARG 28 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2dloA3 ILE 29 H 0.02 0.25 0.06 -0.55 8.25 8.03 2dloA3 ILE 29 HA 0.04 0.12 0.86 -0.75 4.18 4.45 2dloA3 ILE 29 HB 0.01 0.04 0.10 -0.04 1.89 2.00 2dloA3 ILE 29 HG12 -0.00 -0.01 -0.11 -0.04 1.49 1.33 2dloA3 ILE 29 HG13 0.02 -0.02 -0.34 -0.04 1.21 0.83 2dloA3 ILE 29 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 2dloA3 ILE 29 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 2dloA3 LEU 30 H 0.04 0.44 0.17 -0.55 8.37 8.48 2dloA3 LEU 30 HA -0.01 0.14 0.84 -0.75 4.35 4.57 2dloA3 LEU 30 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.46 2dloA3 LEU 30 HB3 0.03 0.18 -0.10 -0.04 1.64 1.71 2dloA3 LEU 30 HG -0.11 0.08 -0.20 -0.04 1.64 1.37 2dloA3 LEU 30 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.72 2dloA3 LEU 30 HD23 -0.31 -0.02 -0.38 -0.04 0.89 0.14 2dloA3 ARG 31 H -0.02 0.21 0.11 -0.55 8.46 8.21 2dloA3 ARG 31 HA 0.05 0.15 0.66 -0.75 4.34 4.45 2dloA3 ARG 31 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2dloA3 ARG 31 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 2dloA3 ARG 31 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 2dloA3 ARG 31 HG3 0.00 -0.05 -0.16 -0.04 1.67 1.42 2dloA3 ARG 31 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.16 2dloA3 ARG 31 HD3 -0.01 -0.03 0.10 -0.04 3.22 3.24 2dloA3 ALA 32 H 0.11 0.71 0.21 -0.55 8.40 8.88 2dloA3 ALA 32 HA -0.03 0.06 0.64 -0.75 4.34 4.25 2dloA3 ALA 32 HB3 -0.62 0.03 -0.13 -0.04 1.41 0.65 2dloA3 MET 33 H 0.13 0.19 0.10 -0.55 8.47 8.34 2dloA3 MET 33 HA 0.12 0.05 0.32 -0.75 4.52 4.25 2dloA3 MET 33 HB2 0.08 0.25 0.03 -0.04 2.15 2.47 2dloA3 MET 33 HB3 0.11 0.01 0.22 -0.04 2.03 2.33 2dloA3 MET 33 HG2 0.29 -0.07 -0.18 -0.04 2.63 2.63 2dloA3 MET 33 HG3 0.04 0.05 -0.13 -0.04 2.56 2.48 2dloA3 MET 33 HE3 0.20 0.00 0.01 -0.04 2.10 2.27 2dloA3 GLY 34 H 0.07 0.03 -0.36 -0.55 8.43 7.63 2dloA3 GLY 34 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 2dloA3 GLY 34 HA3 0.05 0.15 0.54 -0.51 4.01 4.25 2dloA3 LYS 35 H 0.20 0.27 -0.85 -0.55 8.42 7.48 2dloA3 LYS 35 HA 0.02 0.13 0.58 -0.75 4.32 4.30 2dloA3 LYS 35 HB2 0.38 0.09 0.05 -0.04 1.87 2.34 2dloA3 LYS 35 HB3 -0.29 -0.04 0.08 -0.04 1.79 1.50 2dloA3 LYS 35 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.41 2dloA3 LYS 35 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 2dloA3 LYS 35 HD2 0.16 0.03 0.04 -0.04 1.69 1.87 2dloA3 LYS 35 HD3 -0.04 -0.00 0.06 -0.04 1.68 1.65 2dloA3 LYS 35 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 2dloA3 LYS 35 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2dloA3 ALA 36 H -0.21 0.18 0.13 -0.55 8.40 7.95 2dloA3 ALA 36 HA 0.07 0.21 0.91 -0.75 4.34 4.78 2dloA3 ALA 36 HB3 -0.08 -0.00 -0.09 -0.04 1.41 1.19 2dloA3 TYR 37 H 0.19 0.86 0.29 -0.55 8.29 9.07 2dloA3 TYR 37 HA -0.12 -0.06 0.92 -0.75 4.56 4.55 2dloA3 TYR 37 HB2 0.03 0.13 -0.03 -0.04 3.06 3.15 2dloA3 TYR 37 HB3 0.07 -0.12 0.10 -0.04 2.98 2.99 2dloA3 TYR 37 HD2 0.01 -0.00 -0.25 -0.04 7.15 6.87 2dloA3 TYR 37 HE2 0.02 0.14 -0.17 -0.04 6.85 6.80 2dloA3 HIS 38 H 0.07 0.02 0.22 -0.55 8.41 8.18 2dloA3 HIS 38 HA 0.05 0.27 0.62 -0.75 4.63 4.82 2dloA3 HIS 38 HB2 0.08 -0.09 0.24 -0.04 3.26 3.45 2dloA3 HIS 38 HB3 0.05 0.02 0.15 -0.04 3.20 3.38 2dloA3 HIS 38 HD2 0.02 0.14 0.11 -0.04 6.97 7.19 2dloA3 HIS 38 HE1 0.01 0.04 -0.07 -0.04 7.75 7.69 2dloA3 PRO 39 HA 0.06 0.13 0.36 -0.51 4.44 4.49 2dloA3 PRO 39 HB2 0.04 0.09 0.08 -0.04 2.28 2.45 2dloA3 PRO 39 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 2dloA3 PRO 39 HG2 0.04 0.04 0.00 -0.04 2.03 2.07 2dloA3 PRO 39 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 2dloA3 PRO 39 HD2 0.16 0.02 0.27 -0.04 3.68 4.09 2dloA3 PRO 39 HD3 0.14 0.33 0.22 -0.04 3.65 4.31 2dloA3 GLY 40 H 0.14 -0.25 -0.83 -0.55 8.43 6.95 2dloA3 GLY 40 HA2 0.07 0.27 0.84 -0.51 4.01 4.68 2dloA3 GLY 40 HA3 0.05 0.03 0.18 -0.51 4.01 3.76 2dloA3 CYS 41 H 0.18 -0.19 -0.05 -0.55 8.50 7.90 2dloA3 CYS 41 HA 0.09 0.16 0.37 -0.75 4.58 4.44 2dloA3 CYS 41 HB2 0.23 -0.16 0.19 -0.04 2.97 3.19 2dloA3 CYS 41 HB3 0.16 0.05 -0.01 -0.04 2.97 3.13 2dloA3 PHE 42 H 0.23 0.16 -0.24 -0.55 8.34 7.94 2dloA3 PHE 42 HA -0.11 0.03 0.33 -0.75 4.62 4.12 2dloA3 PHE 42 HB2 -0.07 0.04 -0.03 -0.04 3.15 3.04 2dloA3 PHE 42 HB3 -0.08 -0.04 -0.17 -0.04 3.06 2.74 2dloA3 PHE 42 HD2 -0.35 -0.02 -0.22 -0.04 7.28 6.65 2dloA3 PHE 42 HE2 -0.80 0.01 -0.12 -0.04 7.38 6.43 2dloA3 PHE 42 HZ -1.74 -0.08 -0.13 -0.04 7.32 5.33 2dloA3 THR 43 H -0.40 0.26 0.26 -0.55 8.28 7.85 2dloA3 THR 43 HA -0.13 0.02 0.69 -0.75 4.39 4.22 2dloA3 THR 43 HB -0.02 -0.10 -0.33 -0.04 4.32 3.82 2dloA3 THR 43 HG23 0.01 -0.05 -0.60 -0.04 1.22 0.54 2dloA3 CYS 44 H -0.11 0.39 0.16 -0.55 8.50 8.40 2dloA3 CYS 44 HA -0.25 0.28 0.52 -0.75 4.58 4.38 2dloA3 CYS 44 HB2 -0.08 0.14 0.22 -0.04 2.97 3.20 2dloA3 CYS 44 HB3 -0.11 -0.31 0.18 -0.04 2.97 2.69 2dloA3 VAL 45 H -0.23 0.13 0.26 -0.55 8.24 7.85 2dloA3 VAL 45 HA -0.22 0.28 0.76 -0.75 4.13 4.20 2dloA3 VAL 45 HB -0.12 0.05 0.07 -0.04 2.12 2.08 2dloA3 VAL 45 HG13 -0.27 -0.00 -0.08 -0.04 0.97 0.58 2dloA3 VAL 45 HG23 -0.35 -0.04 -0.06 -0.04 0.95 0.46 2dloA3 VAL 46 H -0.15 -0.17 0.09 -0.55 8.24 7.46 2dloA3 VAL 46 HA -0.13 0.29 0.74 -0.75 4.13 4.28 2dloA3 VAL 46 HB 0.02 -0.23 0.23 -0.04 2.12 2.09 2dloA3 VAL 46 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2dloA3 VAL 46 HG23 0.11 0.02 -0.02 -0.04 0.95 1.01 2dloA3 CYS 47 H -0.08 -0.03 0.12 -0.55 8.50 7.96 2dloA3 CYS 47 HA 0.02 0.22 0.47 -0.75 4.58 4.54 2dloA3 CYS 47 HB2 0.02 0.10 0.03 -0.04 2.97 3.08 2dloA3 CYS 47 HB3 0.01 0.03 0.07 -0.04 2.97 3.04 2dloA3 HIS 48 H -0.25 -0.21 -0.46 -0.55 8.41 6.95 2dloA3 HIS 48 HA -0.05 0.33 0.13 -0.75 4.63 4.28 2dloA3 HIS 48 HB2 -0.01 0.24 0.02 -0.04 3.26 3.47 2dloA3 HIS 48 HB3 -0.02 -0.02 0.10 -0.04 3.20 3.21 2dloA3 HIS 48 HD2 -0.04 0.06 -0.03 -0.04 6.97 6.91 2dloA3 HIS 48 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.64 2dloA3 ARG 49 H -0.02 -0.15 -0.05 -0.55 8.46 7.69 2dloA3 ARG 49 HA 0.03 0.27 0.70 -0.75 4.34 4.59 2dloA3 ARG 49 HB2 0.02 0.09 0.02 -0.04 1.90 1.99 2dloA3 ARG 49 HB3 0.02 0.01 -0.07 -0.04 1.80 1.71 2dloA3 ARG 49 HG2 0.00 -0.17 0.01 -0.04 1.67 1.46 2dloA3 ARG 49 HG3 0.00 0.00 -0.35 -0.04 1.67 1.28 2dloA3 ARG 49 HD2 0.03 -0.07 -0.09 -0.04 3.22 3.05 2dloA3 ARG 49 HD3 0.03 0.15 -0.12 -0.04 3.22 3.23 2dloA3 GLY 50 H 0.03 0.16 0.13 -0.55 8.43 8.20 2dloA3 GLY 50 HA2 0.03 0.22 0.47 -0.51 4.01 4.22 2dloA3 GLY 50 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 2dloA3 LEU 51 H 0.05 0.54 0.20 -0.55 8.37 8.62 2dloA3 LEU 51 HA 0.10 0.16 0.67 -0.75 4.35 4.52 2dloA3 LEU 51 HB2 -0.02 0.03 -0.19 -0.04 1.64 1.42 2dloA3 LEU 51 HB3 0.21 -0.01 0.04 -0.04 1.64 1.84 2dloA3 LEU 51 HG -0.07 0.14 -0.14 -0.04 1.64 1.53 2dloA3 LEU 51 HD13 -0.22 -0.03 -0.26 -0.04 0.93 0.39 2dloA3 LEU 51 HD23 0.06 0.02 -0.15 -0.04 0.89 0.77 2dloA3 ASP 52 H 0.10 0.18 -0.58 -0.55 8.40 7.55 2dloA3 ASP 52 HA 0.04 0.11 0.66 -0.75 4.63 4.69 2dloA3 ASP 52 HB2 0.04 -0.05 0.12 -0.04 2.71 2.79 2dloA3 ASP 52 HB3 0.09 0.02 -0.05 -0.04 2.70 2.72 2dloA3 GLY 53 H 0.07 0.25 -0.09 -0.55 8.43 8.11 2dloA3 GLY 53 HA2 0.02 0.01 0.24 -0.51 4.01 3.76 2dloA3 GLY 53 HA3 0.03 0.22 0.88 -0.51 4.01 4.62 2dloA3 ILE 54 H 0.11 0.08 0.01 -0.55 8.25 7.90 2dloA3 ILE 54 HA 0.05 0.22 0.80 -0.75 4.18 4.50 2dloA3 ILE 54 HB 0.08 0.05 0.01 -0.04 1.89 1.99 2dloA3 ILE 54 HG12 0.14 -0.03 -0.09 -0.04 1.49 1.47 2dloA3 ILE 54 HG13 0.08 0.03 -0.06 -0.04 1.21 1.22 2dloA3 ILE 54 HG23 0.04 0.05 -0.06 -0.04 0.93 0.93 2dloA3 ILE 54 HD13 0.07 0.07 -0.55 -0.04 0.88 0.42 2dloA3 PRO 55 HA -0.08 0.08 0.49 -0.51 4.44 4.42 2dloA3 PRO 55 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 2dloA3 PRO 55 HB3 -0.05 0.07 0.12 -0.04 2.02 2.11 2dloA3 PRO 55 HG2 0.01 -0.07 0.13 -0.04 2.03 2.05 2dloA3 PRO 55 HG3 0.00 0.09 0.10 -0.04 2.03 2.17 2dloA3 PRO 55 HD2 0.04 0.08 0.24 -0.04 3.68 3.99 2dloA3 PRO 55 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 2dloA3 PHE 56 H -0.36 0.28 0.26 -0.55 8.34 7.96 2dloA3 PHE 56 HA -0.11 0.02 0.58 -0.75 4.62 4.36 2dloA3 PHE 56 HB2 -0.04 -0.09 -0.08 -0.04 3.15 2.90 2dloA3 PHE 56 HB3 0.03 0.12 -0.34 -0.04 3.06 2.83 2dloA3 PHE 56 HD2 0.04 0.09 -0.23 -0.04 7.28 7.14 2dloA3 PHE 56 HE2 -0.06 0.01 -0.07 -0.04 7.38 7.22 2dloA3 PHE 56 HZ -0.04 -0.15 -0.03 -0.04 7.32 7.07 2dloA3 THR 57 H 0.15 0.27 0.12 -0.55 8.28 8.27 2dloA3 THR 57 HA -0.08 0.05 0.52 -0.75 4.39 4.13 2dloA3 THR 57 HB -0.35 0.14 -0.05 -0.04 4.32 4.02 2dloA3 THR 57 HG23 -0.97 0.00 -0.09 -0.04 1.22 0.12 2dloA3 VAL 58 H -0.01 0.18 0.10 -0.55 8.24 7.96 2dloA3 VAL 58 HA 0.07 0.15 0.66 -0.75 4.13 4.26 2dloA3 VAL 58 HB 0.05 -0.22 -0.05 -0.04 2.12 1.86 2dloA3 VAL 58 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.61 2dloA3 VAL 58 HG23 0.05 0.05 -0.08 -0.04 0.95 0.93 2dloA3 ASP 59 H 0.11 -0.10 -0.02 -0.55 8.40 7.84 2dloA3 ASP 59 HA 0.08 0.31 0.91 -0.75 4.63 5.18 2dloA3 ASP 59 HB2 0.32 0.10 -0.09 -0.04 2.71 2.99 2dloA3 ASP 59 HB3 0.25 -0.24 0.17 -0.04 2.70 2.84 2dloA3 ALA 60 H 0.13 -0.06 0.17 -0.55 8.40 8.10 2dloA3 ALA 60 HA 0.06 0.30 0.92 -0.75 4.34 4.87 2dloA3 ALA 60 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 2dloA3 THR 61 H 0.09 0.05 0.17 -0.55 8.28 8.04 2dloA3 THR 61 HA 0.04 0.27 0.59 -0.75 4.39 4.54 2dloA3 THR 61 HB 0.03 0.10 0.21 -0.04 4.32 4.62 2dloA3 THR 61 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 2dloA3 SER 62 H 0.04 0.22 -0.97 -0.55 8.46 7.21 2dloA3 SER 62 HA 0.02 -0.06 0.18 -0.75 4.49 3.88 2dloA3 SER 62 HB2 0.02 0.13 -0.20 -0.04 3.95 3.86 2dloA3 SER 62 HB3 0.01 -0.01 0.18 -0.04 3.93 4.07 2dloA3 GLN 63 H 0.02 -0.19 -0.70 -0.55 8.47 7.06 2dloA3 GLN 63 HA -0.18 0.26 0.60 -0.75 4.36 4.29 2dloA3 GLN 63 HB2 0.07 -0.18 0.07 -0.04 2.15 2.07 2dloA3 GLN 63 HB3 -0.51 -0.02 0.12 -0.04 2.02 1.56 2dloA3 GLN 63 HG2 -0.08 0.09 0.03 -0.04 2.40 2.40 2dloA3 GLN 63 HG3 0.01 0.07 0.02 -0.04 2.39 2.46 2dloA3 GLN 63 HE21 -0.00 0.06 0.02 -0.04 6.97 7.01 2dloA3 GLN 63 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2dloA3 ILE 64 H -0.22 0.53 -0.18 -0.55 8.25 7.83 2dloA3 ILE 64 HA -0.09 -0.03 0.09 -0.75 4.18 3.40 2dloA3 ILE 64 HB -0.56 0.10 0.08 -0.04 1.89 1.46 2dloA3 ILE 64 HG12 -0.28 -0.06 -0.11 -0.04 1.49 1.00 2dloA3 ILE 64 HG13 -0.22 0.09 -0.02 -0.04 1.21 1.02 2dloA3 ILE 64 HG23 -0.65 -0.03 -0.28 -0.04 0.93 -0.07 2dloA3 ILE 64 HD13 -0.70 0.02 -0.06 -0.04 0.88 0.10 2dloA3 HIS 65 H 0.05 0.41 0.27 -0.55 8.41 8.60 2dloA3 HIS 65 HA -0.01 -0.06 1.03 -0.75 4.63 4.83 2dloA3 HIS 65 HB2 0.24 0.08 0.24 -0.04 3.26 3.79 2dloA3 HIS 65 HB3 0.20 -0.10 0.08 -0.04 3.20 3.33 2dloA3 HIS 65 HD2 0.01 -0.18 0.06 -0.04 6.97 6.82 2dloA3 HIS 65 HE1 0.09 -0.10 0.03 -0.04 7.75 7.74 2dloA3 CYS 66 H 0.04 0.05 0.21 -0.55 8.50 8.25 2dloA3 CYS 66 HA 0.07 0.16 0.42 -0.75 4.58 4.48 2dloA3 CYS 66 HB2 0.04 0.12 0.06 -0.04 2.97 3.15 2dloA3 CYS 66 HB3 0.01 0.04 0.14 -0.04 2.97 3.12 2dloA3 ILE 67 H 0.01 0.36 0.23 -0.55 8.25 8.30 2dloA3 ILE 67 HA -0.19 0.05 0.34 -0.75 4.18 3.62 2dloA3 ILE 67 HB -0.03 -0.07 0.12 -0.04 1.89 1.87 2dloA3 ILE 67 HG12 -0.06 0.23 -0.12 -0.04 1.49 1.50 2dloA3 ILE 67 HG13 -0.08 0.03 -0.05 -0.04 1.21 1.06 2dloA3 ILE 67 HG23 -0.45 0.03 -0.12 -0.04 0.93 0.35 2dloA3 ILE 67 HD13 -0.30 -0.01 -0.11 -0.04 0.88 0.42 2dloA3 GLU 68 H 0.04 0.09 -0.19 -0.55 8.60 8.00 2dloA3 GLU 68 HA 0.11 0.10 0.29 -0.75 4.29 4.04 2dloA3 GLU 68 HB2 0.05 -0.12 0.02 -0.04 2.09 2.00 2dloA3 GLU 68 HB3 0.06 0.07 -0.06 -0.04 1.99 2.02 2dloA3 GLU 68 HG2 0.07 0.05 0.04 -0.04 2.34 2.45 2dloA3 GLU 68 HG3 0.05 -0.02 0.03 -0.04 2.34 2.35 2dloA3 ASP 69 H 0.08 0.08 -0.32 -0.55 8.40 7.69 2dloA3 ASP 69 HA 0.06 0.11 0.48 -0.75 4.63 4.53 2dloA3 ASP 69 HB2 0.12 -0.02 0.17 -0.04 2.71 2.94 2dloA3 ASP 69 HB3 0.08 0.02 0.02 -0.04 2.70 2.78 2dloA3 PHE 70 H 0.24 0.40 -0.11 -0.55 8.34 8.32 2dloA3 PHE 70 HA 0.15 -0.03 0.33 -0.75 4.62 4.31 2dloA3 PHE 70 HB2 0.09 0.00 0.03 -0.04 3.15 3.24 2dloA3 PHE 70 HB3 -0.05 0.01 -0.02 -0.04 3.06 2.96 2dloA3 PHE 70 HD2 -0.06 -0.01 -0.11 -0.04 7.28 7.06 2dloA3 PHE 70 HE2 -0.68 0.02 -0.11 -0.04 7.38 6.57 2dloA3 PHE 70 HZ -0.60 0.03 -0.07 -0.04 7.32 6.64 2dloA3 HIS 71 H 0.33 0.59 -0.08 -0.55 8.41 8.70 2dloA3 HIS 71 HA 0.12 -0.07 0.32 -0.75 4.63 4.25 2dloA3 HIS 71 HB2 0.13 0.20 -0.04 -0.04 3.26 3.51 2dloA3 HIS 71 HB3 0.08 0.08 -0.08 -0.04 3.20 3.24 2dloA3 HIS 71 HD2 0.37 -0.03 -0.02 -0.04 6.97 7.24 2dloA3 HIS 71 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 2dloA3 ARG 72 H 0.14 0.33 -0.52 -0.55 8.46 7.85 2dloA3 ARG 72 HA 0.03 0.19 0.32 -0.75 4.34 4.13 2dloA3 ARG 72 HB2 0.04 0.13 0.27 -0.04 1.90 2.30 2dloA3 ARG 72 HB3 0.01 -0.11 0.00 -0.04 1.80 1.66 2dloA3 ARG 72 HG2 0.03 0.01 0.05 -0.04 1.67 1.73 2dloA3 ARG 72 HG3 0.07 0.17 0.12 -0.04 1.67 2.00 2dloA3 ARG 72 HD2 0.03 -0.08 0.01 -0.04 3.22 3.14 2dloA3 ARG 72 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2dloA3 LYS 73 H -0.02 0.50 -0.05 -0.55 8.42 8.30 2dloA3 LYS 73 HA -0.15 0.03 0.46 -0.75 4.32 3.90 2dloA3 LYS 73 HB2 -0.10 0.02 0.18 -0.04 1.87 1.94 2dloA3 LYS 73 HB3 -0.45 -0.05 -0.03 -0.04 1.79 1.21 2dloA3 LYS 73 HG2 -0.20 -0.01 -0.01 -0.04 1.46 1.21 2dloA3 LYS 73 HG3 -0.10 0.02 -0.06 -0.04 1.46 1.28 2dloA3 LYS 73 HD2 -0.17 -0.04 -0.05 -0.04 1.69 1.39 2dloA3 LYS 73 HD3 -0.15 -0.08 -0.17 -0.04 1.68 1.24 2dloA3 LYS 73 HE2 -0.25 -0.01 -0.02 -0.04 2.99 2.66 2dloA3 LYS 73 HE3 -0.33 0.04 -0.03 -0.04 2.99 2.63 2dloA3 PHE 74 H -0.07 0.61 0.06 -0.55 8.34 8.38 2dloA3 PHE 74 HA -0.20 0.07 0.59 -0.75 4.62 4.32 2dloA3 PHE 74 HB2 -0.75 0.01 -0.01 -0.04 3.15 2.36 2dloA3 PHE 74 HB3 -0.24 -0.01 -0.01 -0.04 3.06 2.76 2dloA3 PHE 74 HD2 -0.62 0.10 0.02 -0.04 7.28 6.74 2dloA3 PHE 74 HE2 -0.06 -0.04 -0.03 -0.04 7.38 7.21 2dloA3 PHE 74 HZ 0.08 -0.10 -0.04 -0.04 7.32 7.22 2dloA3 ALA 75 H -0.00 0.25 -0.16 -0.55 8.40 7.94 2dloA3 ALA 75 HA 0.00 0.08 0.86 -0.75 4.34 4.53 2dloA3 ALA 75 HB3 0.01 -0.09 0.16 -0.04 1.41 1.45 2dloA3 SER 76 H -0.03 0.16 -0.32 -0.55 8.46 7.71 2dloA3 SER 76 HA -0.01 0.10 0.64 -0.75 4.49 4.47 2dloA3 SER 76 HB2 -0.03 -0.12 0.03 -0.04 3.95 3.79 2dloA3 SER 76 HB3 -0.05 0.32 0.13 -0.04 3.93 4.29 2dloA3 GLY 77 H -0.02 0.04 0.01 -0.55 8.43 7.92 2dloA3 GLY 77 HA2 -0.01 0.19 0.79 -0.51 4.01 4.47 2dloA3 GLY 77 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.72 2dloA3 PRO 78 HA -0.01 0.06 0.40 -0.51 4.44 4.37 2dloA3 PRO 78 HB2 -0.01 -0.03 -0.00 -0.04 2.28 2.20 2dloA3 PRO 78 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 2dloA3 PRO 78 HG2 -0.01 0.00 0.15 -0.04 2.03 2.13 2dloA3 PRO 78 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2dloA3 PRO 78 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 2dloA3 PRO 78 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 2dloA3 SER 79 H -0.01 0.26 0.11 -0.55 8.46 8.27 2dloA3 SER 79 HA -0.01 -0.04 0.44 -0.75 4.49 4.13 2dloA3 SER 79 HB2 -0.00 -0.05 -0.00 -0.04 3.95 3.85 2dloA3 SER 79 HB3 -0.01 0.20 -0.08 -0.04 3.93 4.01 2dloA3 SER 80 H -0.00 0.14 0.11 -0.55 8.46 8.16 2dloA3 SER 80 HA -0.00 0.01 0.32 -0.75 4.49 4.07 2dloA3 SER 80 HB2 0.00 0.28 -0.02 -0.04 3.95 4.16 2dloA3 SER 80 HB3 0.00 -0.00 0.22 -0.04 3.93 4.10 2dloA3 GLY 81 H -0.01 -0.01 -0.21 -0.55 8.43 7.66 2dloA3 GLY 81 HA2 -0.01 0.04 0.09 -0.51 4.01 3.62 2dloA3 GLY 81 HA3 -0.02 0.27 0.49 -0.51 4.01 4.24