============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 2.884 3.929 6.887 -99.200 -91.000 HIS 12 0.900 -15.353 -1.995 5.757 -99.200 -91.000 PHE 29 1.000 0.592 -5.815 0.445 -99.200 -91.000 PHE 30 1.000 8.645 -5.276 2.812 -99.200 -91.000 PHE 33 1.000 0.711 -5.124 11.820 -99.200 -91.000 TYR 44 0.840 1.396 7.370 8.492 -99.200 -91.000 TRP 61 1.040 -9.613 5.783 1.763 -99.200 -91.000 TRP6 61 1.020 -9.747 3.555 1.034 -99.200 -91.000 PHE 63 1.000 -6.083 3.526 -2.889 -99.200 -91.000 TRP 71 1.040 1.088 7.358 -6.978 -99.200 -91.000 TRP6 71 1.020 1.753 5.882 -5.277 -99.200 -91.000 HIS 77 0.900 11.280 11.038 -13.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA11 MET 1 HA 0.01 -0.04 0.20 -0.75 4.52 3.93 1xpvA11 MET 1 HB2 0.06 -0.02 -0.08 -0.04 2.15 2.07 1xpvA11 MET 1 HB3 0.04 -0.02 0.05 -0.04 2.03 2.05 1xpvA11 MET 1 HG2 0.08 0.01 0.04 -0.04 2.63 2.71 1xpvA11 MET 1 HG3 0.13 -0.10 0.08 -0.04 2.56 2.63 1xpvA11 MET 1 HE3 0.09 -0.00 -0.02 -0.04 2.10 2.13 1xpvA11 ALA 2 H 0.03 0.25 0.16 -0.55 8.40 8.30 1xpvA11 ALA 2 HA -0.10 0.17 0.78 -0.75 4.34 4.44 1xpvA11 ALA 2 HB3 -0.39 -0.02 -0.01 -0.04 1.41 0.95 1xpvA11 LEU 3 H -0.13 0.15 0.21 -0.55 8.37 8.05 1xpvA11 LEU 3 HA -0.01 0.25 0.85 -0.75 4.35 4.69 1xpvA11 LEU 3 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.60 1xpvA11 LEU 3 HB3 0.00 -0.00 0.17 -0.04 1.64 1.77 1xpvA11 LEU 3 HG -0.03 -0.03 -0.11 -0.04 1.64 1.44 1xpvA11 LEU 3 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1xpvA11 LEU 3 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1xpvA11 THR 4 H -0.05 0.45 0.25 -0.55 8.28 8.38 1xpvA11 THR 4 HA -0.10 0.08 0.73 -0.75 4.39 4.35 1xpvA11 THR 4 HB -0.14 0.03 -0.00 -0.04 4.32 4.18 1xpvA11 THR 4 HG23 -0.46 -0.02 -0.12 -0.04 1.22 0.59 1xpvA11 LEU 5 H -0.25 0.32 0.15 -0.55 8.37 8.05 1xpvA11 LEU 5 HA -0.24 0.36 1.14 -0.75 4.35 4.86 1xpvA11 LEU 5 HB2 -0.27 0.01 -0.06 -0.04 1.64 1.29 1xpvA11 LEU 5 HB3 -0.46 -0.06 0.07 -0.04 1.64 1.15 1xpvA11 LEU 5 HG -0.17 0.05 -0.33 -0.04 1.64 1.15 1xpvA11 LEU 5 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.68 1xpvA11 LEU 5 HD23 -0.28 -0.03 -0.10 -0.04 0.89 0.44 1xpvA11 TYR 6 H -0.31 0.43 0.26 -0.55 8.29 8.12 1xpvA11 TYR 6 HA -0.18 0.05 0.60 -0.75 4.56 4.28 1xpvA11 TYR 6 HB2 -0.40 0.22 0.37 -0.04 3.06 3.21 1xpvA11 TYR 6 HB3 -0.37 -0.12 0.10 -0.04 2.98 2.54 1xpvA11 TYR 6 HD2 -0.32 0.04 0.02 -0.04 7.15 6.84 1xpvA11 TYR 6 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1xpvA11 GLN 7 H 0.00 0.67 0.50 -0.55 8.47 9.10 1xpvA11 GLN 7 HA -0.03 0.17 0.72 -0.75 4.36 4.46 1xpvA11 GLN 7 HB2 0.01 -0.25 0.10 -0.04 2.15 1.98 1xpvA11 GLN 7 HB3 -0.05 0.18 -0.17 -0.04 2.02 1.93 1xpvA11 GLN 7 HG2 -0.12 0.19 -0.01 -0.04 2.40 2.41 1xpvA11 GLN 7 HG3 0.17 -0.17 -0.27 -0.04 2.39 2.08 1xpvA11 GLN 7 HE21 0.15 -0.25 -0.06 -0.04 6.97 6.77 1xpvA11 GLN 7 HE22 0.12 0.08 -0.06 -0.04 7.69 7.79 1xpvA11 ARG 8 H 0.03 0.15 0.09 -0.55 8.46 8.18 1xpvA11 ARG 8 HA 0.15 0.06 0.87 -0.75 4.34 4.66 1xpvA11 ARG 8 HB2 0.04 0.04 0.02 -0.04 1.90 1.95 1xpvA11 ARG 8 HB3 0.04 0.04 -0.12 -0.04 1.80 1.72 1xpvA11 ARG 8 HG2 -0.01 0.11 -0.02 -0.04 1.67 1.70 1xpvA11 ARG 8 HG3 -0.01 -0.13 0.17 -0.04 1.67 1.66 1xpvA11 ARG 8 HD2 0.01 0.01 -0.14 -0.04 3.22 3.05 1xpvA11 ARG 8 HD3 -0.01 0.08 -0.02 -0.04 3.22 3.23 1xpvA11 ASP 9 H 0.09 0.16 0.09 -0.55 8.40 8.20 1xpvA11 ASP 9 HA 0.00 0.05 0.31 -0.75 4.63 4.24 1xpvA11 ASP 9 HB2 0.01 0.08 -0.32 -0.04 2.71 2.44 1xpvA11 ASP 9 HB3 0.00 0.08 0.22 -0.04 2.70 2.96 1xpvA11 ASP 10 H 0.12 -0.05 -0.40 -0.55 8.40 7.52 1xpvA11 ASP 10 HA 0.06 -0.05 0.24 -0.75 4.63 4.12 1xpvA11 ASP 10 HB2 0.07 -0.05 -0.18 -0.04 2.71 2.51 1xpvA11 ASP 10 HB3 0.04 0.13 0.12 -0.04 2.70 2.95 1xpvA11 CYS 11 H -0.02 -0.05 0.04 -0.55 8.50 7.92 1xpvA11 CYS 11 HA -0.00 0.25 0.60 -0.75 4.58 4.68 1xpvA11 CYS 11 HB2 -0.06 0.14 0.15 -0.04 2.97 3.15 1xpvA11 CYS 11 HB3 -0.14 -0.17 0.18 -0.04 2.97 2.79 1xpvA11 HIS 12 H 0.09 0.27 0.24 -0.55 8.41 8.46 1xpvA11 HIS 12 HA -0.01 0.10 0.34 -0.75 4.63 4.31 1xpvA11 HIS 12 HB2 -0.01 0.08 0.16 -0.04 3.26 3.45 1xpvA11 HIS 12 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.31 1xpvA11 HIS 12 HD2 0.02 0.00 0.05 -0.04 6.97 7.00 1xpvA11 HIS 12 HE1 0.03 0.03 -0.04 -0.04 7.75 7.73 1xpvA11 LEU 13 H -0.18 0.03 -0.46 -0.55 8.37 7.20 1xpvA11 LEU 13 HA -0.44 0.13 0.49 -0.75 4.35 3.77 1xpvA11 LEU 13 HB2 -0.31 0.01 0.07 -0.04 1.64 1.37 1xpvA11 LEU 13 HB3 -0.52 -0.00 0.03 -0.04 1.64 1.11 1xpvA11 LEU 13 HG -0.59 -0.01 0.05 -0.04 1.64 1.05 1xpvA11 LEU 13 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 1xpvA11 LEU 13 HD23 -2.72 0.01 -0.08 -0.04 0.89 -1.94 1xpvA11 CYS 14 H -0.22 0.11 -0.09 -0.55 8.50 7.75 1xpvA11 CYS 14 HA -0.20 0.09 0.35 -0.75 4.58 4.07 1xpvA11 CYS 14 HB2 -0.07 0.11 0.14 -0.04 2.97 3.11 1xpvA11 CYS 14 HB3 -0.07 0.03 -0.00 -0.04 2.97 2.89 1xpvA11 ASP 15 H -0.07 0.40 -0.40 -0.55 8.40 7.78 1xpvA11 ASP 15 HA 0.02 0.01 0.29 -0.75 4.63 4.20 1xpvA11 ASP 15 HB2 0.00 0.12 0.10 -0.04 2.71 2.89 1xpvA11 ASP 15 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 1xpvA11 GLN 16 H -0.05 0.34 -0.19 -0.55 8.47 8.03 1xpvA11 GLN 16 HA 0.10 0.00 0.42 -0.75 4.36 4.13 1xpvA11 GLN 16 HB2 0.14 0.13 0.22 -0.04 2.15 2.59 1xpvA11 GLN 16 HB3 0.37 -0.00 0.02 -0.04 2.02 2.36 1xpvA11 GLN 16 HG2 0.09 -0.03 0.07 -0.04 2.40 2.49 1xpvA11 GLN 16 HG3 -0.01 0.03 0.07 -0.04 2.39 2.43 1xpvA11 GLN 16 HE21 -0.07 0.00 0.01 -0.04 6.97 6.87 1xpvA11 GLN 16 HE22 0.11 -0.01 0.01 -0.04 7.69 7.76 1xpvA11 ALA 17 H 0.14 0.36 -0.37 -0.55 8.40 7.98 1xpvA11 ALA 17 HA 0.66 0.08 0.50 -0.75 4.34 4.84 1xpvA11 ALA 17 HB3 0.29 0.01 0.07 -0.04 1.41 1.74 1xpvA11 VAL 18 H 0.05 0.72 0.06 -0.55 8.24 8.52 1xpvA11 VAL 18 HA -0.06 0.01 0.39 -0.75 4.13 3.72 1xpvA11 VAL 18 HB 0.05 0.13 0.12 -0.04 2.12 2.38 1xpvA11 VAL 18 HG13 0.14 -0.02 -0.05 -0.04 0.97 1.01 1xpvA11 VAL 18 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 1xpvA11 GLU 19 H 0.07 0.49 -0.34 -0.55 8.60 8.27 1xpvA11 GLU 19 HA 0.04 0.00 0.38 -0.75 4.29 3.96 1xpvA11 GLU 19 HB2 0.07 0.12 0.16 -0.04 2.09 2.40 1xpvA11 GLU 19 HB3 0.06 0.05 0.01 -0.04 1.99 2.07 1xpvA11 GLU 19 HG2 0.04 -0.04 0.05 -0.04 2.34 2.36 1xpvA11 GLU 19 HG3 0.05 -0.01 0.00 -0.04 2.34 2.35 1xpvA11 ALA 20 H 0.05 0.44 -0.23 -0.55 8.40 8.12 1xpvA11 ALA 20 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 1xpvA11 ALA 20 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 1xpvA11 LEU 21 H -0.08 0.41 -0.32 -0.55 8.37 7.84 1xpvA11 LEU 21 HA -0.09 0.03 0.38 -0.75 4.35 3.91 1xpvA11 LEU 21 HB2 -0.08 0.09 0.18 -0.04 1.64 1.79 1xpvA11 LEU 21 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 1xpvA11 LEU 21 HG -0.19 0.02 -0.04 -0.04 1.64 1.38 1xpvA11 LEU 21 HD13 -0.37 -0.01 -0.11 -0.04 0.93 0.40 1xpvA11 LEU 21 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1xpvA11 ALA 22 H 0.03 0.72 0.03 -0.55 8.40 8.64 1xpvA11 ALA 22 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1xpvA11 ALA 22 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1xpvA11 GLN 23 H 0.00 0.73 -0.16 -0.55 8.47 8.49 1xpvA11 GLN 23 HA 0.00 0.01 0.39 -0.75 4.36 4.01 1xpvA11 GLN 23 HB2 -0.01 0.07 0.20 -0.04 2.15 2.37 1xpvA11 GLN 23 HB3 -0.01 -0.11 0.02 -0.04 2.02 1.88 1xpvA11 GLN 23 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1xpvA11 GLN 23 HG3 0.01 0.06 -0.03 -0.04 2.39 2.39 1xpvA11 GLN 23 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1xpvA11 GLN 23 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1xpvA11 ALA 24 H -0.03 0.65 -0.13 -0.55 8.40 8.34 1xpvA11 ALA 24 HA -0.01 -0.03 0.46 -0.75 4.34 4.01 1xpvA11 ALA 24 HB3 -0.04 0.04 0.19 -0.04 1.41 1.57 1xpvA11 ARG 25 H -0.00 0.26 -0.83 -0.55 8.46 7.33 1xpvA11 ARG 25 HA 0.00 0.04 0.31 -0.75 4.34 3.93 1xpvA11 ARG 25 HB2 -0.00 0.10 -0.38 -0.04 1.90 1.57 1xpvA11 ARG 25 HB3 -0.01 -0.06 0.23 -0.04 1.80 1.93 1xpvA11 ARG 25 HG2 0.00 0.14 0.08 -0.04 1.67 1.84 1xpvA11 ARG 25 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1xpvA11 ARG 25 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 1xpvA11 ARG 25 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1xpvA11 ALA 26 H 0.01 0.40 -0.17 -0.55 8.40 8.10 1xpvA11 ALA 26 HA 0.00 0.07 0.28 -0.75 4.34 3.95 1xpvA11 ALA 26 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.38 1xpvA11 GLY 27 H 0.05 0.12 -0.11 -0.55 8.43 7.94 1xpvA11 GLY 27 HA2 -0.03 0.02 0.17 -0.51 4.01 3.66 1xpvA11 GLY 27 HA3 -0.03 0.17 0.78 -0.51 4.01 4.42 1xpvA11 ALA 28 H -0.10 0.19 0.14 -0.55 8.40 8.09 1xpvA11 ALA 28 HA -0.42 0.14 0.82 -0.75 4.34 4.13 1xpvA11 ALA 28 HB3 -0.19 0.01 0.06 -0.04 1.41 1.25 1xpvA11 PHE 29 H -0.78 0.25 0.19 -0.55 8.34 7.45 1xpvA11 PHE 29 HA -0.52 0.14 0.59 -0.75 4.62 4.08 1xpvA11 PHE 29 HB2 -0.17 -0.02 -0.10 -0.04 3.15 2.83 1xpvA11 PHE 29 HB3 -0.16 0.08 -0.26 -0.04 3.06 2.68 1xpvA11 PHE 29 HD2 -0.08 0.03 -0.51 -0.04 7.28 6.67 1xpvA11 PHE 29 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1xpvA11 PHE 29 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1xpvA11 PHE 30 H -0.02 0.39 0.14 -0.55 8.34 8.30 1xpvA11 PHE 30 HA 0.04 0.16 0.96 -0.75 4.62 5.03 1xpvA11 PHE 30 HB2 -0.02 0.05 0.12 -0.04 3.15 3.26 1xpvA11 PHE 30 HB3 -0.02 0.01 -0.04 -0.04 3.06 2.96 1xpvA11 PHE 30 HD2 -0.01 0.06 -0.08 -0.04 7.28 7.21 1xpvA11 PHE 30 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1xpvA11 PHE 30 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 1xpvA11 SER 31 H 0.12 0.18 0.12 -0.55 8.46 8.34 1xpvA11 SER 31 HA -0.09 0.20 0.78 -0.75 4.49 4.63 1xpvA11 SER 31 HB2 -0.35 -0.04 -0.04 -0.04 3.95 3.49 1xpvA11 SER 31 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 1xpvA11 VAL 32 H -0.22 0.33 0.14 -0.55 8.24 7.93 1xpvA11 VAL 32 HA -0.26 0.17 0.92 -0.75 4.13 4.20 1xpvA11 VAL 32 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 1xpvA11 VAL 32 HG13 0.21 0.02 -0.12 -0.04 0.97 1.04 1xpvA11 VAL 32 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.72 1xpvA11 PHE 33 H -0.04 0.22 0.17 -0.55 8.34 8.14 1xpvA11 PHE 33 HA 0.05 0.37 1.03 -0.75 4.62 5.32 1xpvA11 PHE 33 HB2 0.04 0.08 0.20 -0.04 3.15 3.42 1xpvA11 PHE 33 HB3 0.03 -0.12 0.12 -0.04 3.06 3.05 1xpvA11 PHE 33 HD2 0.03 -0.04 -0.02 -0.04 7.28 7.21 1xpvA11 PHE 33 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 1xpvA11 PHE 33 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 1xpvA11 ILE 34 H 0.14 0.45 0.32 -0.55 8.25 8.61 1xpvA11 ILE 34 HA 0.10 0.11 0.56 -0.75 4.18 4.20 1xpvA11 ILE 34 HB 0.08 -0.06 -0.10 -0.04 1.89 1.77 1xpvA11 ILE 34 HG12 0.04 0.04 -0.11 -0.04 1.49 1.42 1xpvA11 ILE 34 HG13 0.06 -0.04 -0.19 -0.04 1.21 1.00 1xpvA11 ILE 34 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.82 1xpvA11 ILE 34 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1xpvA11 ASP 35 H 0.13 -0.02 -0.06 -0.55 8.40 7.91 1xpvA11 ASP 35 HA 0.04 0.05 0.30 -0.75 4.63 4.28 1xpvA11 ASP 35 HB2 0.07 -0.10 0.13 -0.04 2.71 2.77 1xpvA11 ASP 35 HB3 0.02 0.08 -0.09 -0.04 2.70 2.66 1xpvA11 ASP 36 H 0.02 0.13 0.06 -0.55 8.40 8.07 1xpvA11 ASP 36 HA 0.01 0.01 0.38 -0.75 4.63 4.28 1xpvA11 ASP 36 HB2 0.02 -0.03 -0.40 -0.04 2.71 2.26 1xpvA11 ASP 36 HB3 0.04 0.09 0.29 -0.04 2.70 3.07 1xpvA11 ASP 37 H 0.05 0.59 -0.72 -0.55 8.40 7.78 1xpvA11 ASP 37 HA 0.03 0.03 0.51 -0.75 4.63 4.44 1xpvA11 ASP 37 HB2 0.06 0.23 0.21 -0.04 2.71 3.18 1xpvA11 ASP 37 HB3 0.04 -0.32 0.10 -0.04 2.70 2.48 1xpvA11 ALA 38 H 0.01 0.28 0.32 -0.55 8.40 8.47 1xpvA11 ALA 38 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1xpvA11 ALA 38 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1xpvA11 ALA 39 H -0.00 0.10 -0.07 -0.55 8.40 7.88 1xpvA11 ALA 39 HA -0.04 0.13 0.37 -0.75 4.34 4.05 1xpvA11 ALA 39 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1xpvA11 LEU 40 H 0.00 0.08 -0.26 -0.55 8.37 7.65 1xpvA11 LEU 40 HA -0.14 0.12 0.42 -0.75 4.35 3.99 1xpvA11 LEU 40 HB2 0.06 0.16 0.13 -0.04 1.64 1.95 1xpvA11 LEU 40 HB3 0.15 0.00 0.02 -0.04 1.64 1.76 1xpvA11 LEU 40 HG 0.03 -0.11 0.01 -0.04 1.64 1.54 1xpvA11 LEU 40 HD13 0.10 0.01 -0.01 -0.04 0.93 0.99 1xpvA11 LEU 40 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1xpvA11 GLU 41 H 0.01 0.52 -0.24 -0.55 8.60 8.34 1xpvA11 GLU 41 HA 0.05 -0.12 0.38 -0.75 4.29 3.85 1xpvA11 GLU 41 HB2 0.00 0.03 0.18 -0.04 2.09 2.27 1xpvA11 GLU 41 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 1xpvA11 GLU 41 HG2 0.04 0.03 -0.08 -0.04 2.34 2.29 1xpvA11 GLU 41 HG3 0.02 -0.03 -0.25 -0.04 2.34 2.04 1xpvA11 SER 42 H -0.04 0.73 -0.18 -0.55 8.46 8.42 1xpvA11 SER 42 HA -0.04 0.03 0.38 -0.75 4.49 4.10 1xpvA11 SER 42 HB2 -0.04 0.14 0.11 -0.04 3.95 4.12 1xpvA11 SER 42 HB3 -0.06 0.03 -0.07 -0.04 3.93 3.79 1xpvA11 ALA 43 H -0.16 0.22 -0.41 -0.55 8.40 7.50 1xpvA11 ALA 43 HA -0.23 0.05 0.48 -0.75 4.34 3.88 1xpvA11 ALA 43 HB3 -0.63 0.02 0.08 -0.04 1.41 0.84 1xpvA11 TYR 44 H -0.15 0.76 -0.04 -0.55 8.29 8.31 1xpvA11 TYR 44 HA -0.06 0.19 0.79 -0.75 4.56 4.72 1xpvA11 TYR 44 HB2 -0.12 -0.13 -0.02 -0.04 3.06 2.75 1xpvA11 TYR 44 HB3 -0.09 0.01 -0.61 -0.04 2.98 2.25 1xpvA11 TYR 44 HD2 -0.19 0.01 -0.08 -0.04 7.15 6.85 1xpvA11 TYR 44 HE2 -0.40 -0.03 -0.07 -0.04 6.85 6.31 1xpvA11 GLY 45 H 0.10 0.05 0.10 -0.55 8.43 8.14 1xpvA11 GLY 45 HA2 0.02 -0.11 0.41 -0.51 4.01 3.83 1xpvA11 GLY 45 HA3 0.01 0.12 0.41 -0.51 4.01 4.05 1xpvA11 LEU 46 H 0.01 0.43 0.43 -0.55 8.37 8.69 1xpvA11 LEU 46 HA -0.02 0.08 0.68 -0.75 4.35 4.34 1xpvA11 LEU 46 HB2 -0.00 0.07 0.17 -0.04 1.64 1.83 1xpvA11 LEU 46 HB3 -0.01 0.01 0.01 -0.04 1.64 1.62 1xpvA11 LEU 46 HG -0.01 0.01 0.03 -0.04 1.64 1.64 1xpvA11 LEU 46 HD13 -0.03 -0.01 0.08 -0.04 0.93 0.93 1xpvA11 LEU 46 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1xpvA11 ARG 47 H 0.04 0.72 -0.20 -0.55 8.46 8.47 1xpvA11 ARG 47 HA -0.01 0.15 0.56 -0.75 4.34 4.29 1xpvA11 ARG 47 HB2 0.15 0.06 0.11 -0.04 1.90 2.18 1xpvA11 ARG 47 HB3 0.10 -0.00 0.08 -0.04 1.80 1.94 1xpvA11 ARG 47 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 1xpvA11 ARG 47 HG3 0.03 -0.09 -0.11 -0.04 1.67 1.46 1xpvA11 ARG 47 HD2 0.02 -0.02 0.07 -0.04 3.22 3.25 1xpvA11 ARG 47 HD3 0.05 0.14 0.12 -0.04 3.22 3.49 1xpvA11 VAL 48 H -0.05 0.23 -1.10 -0.55 8.24 6.78 1xpvA11 VAL 48 HA -0.10 -0.03 0.13 -0.75 4.13 3.38 1xpvA11 VAL 48 HB -0.09 0.08 -0.04 -0.04 2.12 2.03 1xpvA11 VAL 48 HG13 -0.07 -0.02 -0.31 -0.04 0.97 0.53 1xpvA11 VAL 48 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 1xpvA11 PRO 49 HA -0.12 0.22 0.51 -0.51 4.44 4.54 1xpvA11 PRO 49 HB2 -0.47 0.04 0.14 -0.04 2.28 1.96 1xpvA11 PRO 49 HB3 -0.48 -0.10 0.02 -0.04 2.02 1.42 1xpvA11 PRO 49 HG2 -0.62 0.06 0.06 -0.04 2.03 1.48 1xpvA11 PRO 49 HG3 -0.62 -0.08 0.03 -0.04 2.03 1.32 1xpvA11 PRO 49 HD2 -0.15 0.09 -0.19 -0.04 3.68 3.39 1xpvA11 PRO 49 HD3 -0.20 0.00 0.03 -0.04 3.65 3.44 1xpvA11 VAL 50 H -0.02 0.56 0.25 -0.55 8.24 8.48 1xpvA11 VAL 50 HA 0.08 0.17 0.94 -0.75 4.13 4.57 1xpvA11 VAL 50 HB 0.00 0.03 0.07 -0.04 2.12 2.17 1xpvA11 VAL 50 HG13 0.19 -0.02 -0.21 -0.04 0.97 0.89 1xpvA11 VAL 50 HG23 0.11 -0.04 -0.21 -0.04 0.95 0.77 1xpvA11 LEU 51 H 0.07 0.37 0.15 -0.55 8.37 8.41 1xpvA11 LEU 51 HA -0.03 0.21 1.01 -0.75 4.35 4.78 1xpvA11 LEU 51 HB2 0.13 0.06 0.05 -0.04 1.64 1.84 1xpvA11 LEU 51 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 1xpvA11 LEU 51 HG -0.07 -0.05 -0.08 -0.04 1.64 1.40 1xpvA11 LEU 51 HD13 -0.17 -0.00 -0.08 -0.04 0.93 0.64 1xpvA11 LEU 51 HD23 0.00 0.03 -0.09 -0.04 0.89 0.80 1xpvA11 ARG 52 H -0.01 0.63 0.44 -0.55 8.46 8.96 1xpvA11 ARG 52 HA 0.28 0.22 1.26 -0.75 4.34 5.35 1xpvA11 ARG 52 HB2 0.17 0.06 0.06 -0.04 1.90 2.15 1xpvA11 ARG 52 HB3 0.18 -0.05 -0.06 -0.04 1.80 1.82 1xpvA11 ARG 52 HG2 -0.19 0.20 0.21 -0.04 1.67 1.85 1xpvA11 ARG 52 HG3 0.01 -0.03 -0.16 -0.04 1.67 1.45 1xpvA11 ARG 52 HD2 0.25 -0.03 -0.05 -0.04 3.22 3.35 1xpvA11 ARG 52 HD3 -0.12 -0.09 -0.06 -0.04 3.22 2.91 1xpvA11 ASP 53 H 0.24 0.78 0.45 -0.55 8.40 9.33 1xpvA11 ASP 53 HA 0.05 0.20 1.02 -0.75 4.63 5.15 1xpvA11 ASP 53 HB2 -0.10 0.06 0.10 -0.04 2.71 2.73 1xpvA11 ASP 53 HB3 -0.14 -0.21 0.09 -0.04 2.70 2.40 1xpvA11 PRO 54 HA 0.03 0.11 0.53 -0.51 4.44 4.60 1xpvA11 PRO 54 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1xpvA11 PRO 54 HB3 0.02 0.11 0.13 -0.04 2.02 2.24 1xpvA11 PRO 54 HG2 -0.05 -0.00 0.01 -0.04 2.03 1.95 1xpvA11 PRO 54 HG3 -0.03 0.13 -0.05 -0.04 2.03 2.03 1xpvA11 PRO 54 HD2 -0.10 0.03 0.20 -0.04 3.68 3.76 1xpvA11 PRO 54 HD3 -0.04 0.16 0.16 -0.04 3.65 3.89 1xpvA11 MET 55 H -0.07 0.09 -0.10 -0.55 8.47 7.84 1xpvA11 MET 55 HA -0.03 0.07 0.34 -0.75 4.52 4.14 1xpvA11 MET 55 HB2 -0.15 -0.12 0.04 -0.04 2.15 1.88 1xpvA11 MET 55 HB3 -0.09 0.09 -0.08 -0.04 2.03 1.91 1xpvA11 MET 55 HG2 -0.10 -0.09 -0.06 -0.04 2.63 2.34 1xpvA11 MET 55 HG3 -0.18 -0.04 -0.28 -0.04 2.56 2.02 1xpvA11 MET 55 HE3 -0.04 -0.04 -0.04 -0.04 2.10 1.93 1xpvA11 GLY 56 H 0.01 -0.09 -0.34 -0.55 8.43 7.47 1xpvA11 GLY 56 HA2 0.06 0.05 0.20 -0.51 4.01 3.81 1xpvA11 GLY 56 HA3 0.04 0.19 0.88 -0.51 4.01 4.61 1xpvA11 ARG 57 H 0.11 0.10 0.21 -0.55 8.46 8.33 1xpvA11 ARG 57 HA 0.18 0.17 0.65 -0.75 4.34 4.58 1xpvA11 ARG 57 HB2 0.39 0.05 0.07 -0.04 1.90 2.38 1xpvA11 ARG 57 HB3 0.13 0.14 -0.06 -0.04 1.80 1.96 1xpvA11 ARG 57 HG2 -0.03 -0.26 -0.14 -0.04 1.67 1.20 1xpvA11 ARG 57 HG3 -0.07 -0.01 -0.17 -0.04 1.67 1.39 1xpvA11 ARG 57 HD2 -0.37 0.04 -0.08 -0.04 3.22 2.78 1xpvA11 ARG 57 HD3 -0.03 0.02 -0.10 -0.04 3.22 3.07 1xpvA11 GLU 58 H 0.31 0.26 0.23 -0.55 8.60 8.85 1xpvA11 GLU 58 HA 0.41 0.18 1.08 -0.75 4.29 5.20 1xpvA11 GLU 58 HB2 0.06 0.07 0.02 -0.04 2.09 2.20 1xpvA11 GLU 58 HB3 0.19 -0.07 -0.09 -0.04 1.99 1.97 1xpvA11 GLU 58 HG2 0.15 0.01 -0.12 -0.04 2.34 2.34 1xpvA11 GLU 58 HG3 0.16 -0.12 -0.03 -0.04 2.34 2.31 1xpvA11 LEU 59 H -0.46 0.55 0.32 -0.55 8.37 8.24 1xpvA11 LEU 59 HA -0.70 0.15 0.98 -0.75 4.35 4.03 1xpvA11 LEU 59 HB2 -3.10 -0.01 -0.07 -0.04 1.64 -1.58 1xpvA11 LEU 59 HB3 -0.72 -0.01 0.02 -0.04 1.64 0.89 1xpvA11 LEU 59 HG -0.21 0.14 -0.05 -0.04 1.64 1.47 1xpvA11 LEU 59 HD13 -0.70 0.01 0.05 -0.04 0.93 0.25 1xpvA11 LEU 59 HD23 -0.22 0.00 -0.06 -0.04 0.89 0.58 1xpvA11 ASP 60 H -0.24 0.10 0.11 -0.55 8.40 7.83 1xpvA11 ASP 60 HA -0.09 0.02 0.36 -0.75 4.63 4.16 1xpvA11 ASP 60 HB2 -0.16 -0.03 0.16 -0.04 2.71 2.64 1xpvA11 ASP 60 HB3 -0.26 0.20 -0.06 -0.04 2.70 2.54 1xpvA11 TRP 61 H 0.01 0.07 0.20 -0.55 7.97 7.69 1xpvA11 TRP 61 HA -0.49 0.09 0.39 -0.75 4.62 3.85 1xpvA11 TRP 61 HB2 -0.19 0.33 0.23 -0.04 3.23 3.55 1xpvA11 TRP 61 HB3 -0.21 -0.08 0.21 -0.04 3.23 3.11 1xpvA11 TRP 61 HD1 -0.14 -0.00 0.01 -0.04 7.22 7.05 1xpvA11 TRP 61 HE1 -0.11 -0.03 -0.03 -0.04 10.20 9.99 1xpvA11 TRP 61 HE3 -0.41 0.08 0.07 -0.04 7.59 7.29 1xpvA11 TRP 61 HZ2 -0.10 -0.03 -0.03 -0.04 7.44 7.24 1xpvA11 TRP 61 HZ3 0.11 -0.06 -0.09 -0.04 7.13 7.06 1xpvA11 TRP 61 HH2 -0.05 -0.04 -0.09 -0.04 7.19 6.97 1xpvA11 PRO 62 HA -1.68 0.04 0.56 -0.51 4.44 2.85 1xpvA11 PRO 62 HB2 -0.48 0.02 0.01 -0.04 2.28 1.79 1xpvA11 PRO 62 HB3 -0.81 0.00 0.06 -0.04 2.02 1.23 1xpvA11 PRO 62 HG2 -0.32 0.02 0.06 -0.04 2.03 1.76 1xpvA11 PRO 62 HG3 -0.34 0.02 0.05 -0.04 2.03 1.73 1xpvA11 PRO 62 HD2 -0.32 -0.06 -0.09 -0.04 3.68 3.17 1xpvA11 PRO 62 HD3 -0.24 0.08 0.14 -0.04 3.65 3.59 1xpvA11 PHE 63 H -0.59 0.24 0.26 -0.55 8.34 7.70 1xpvA11 PHE 63 HA -0.21 0.09 0.57 -0.75 4.62 4.31 1xpvA11 PHE 63 HB2 -0.15 -0.15 0.07 -0.04 3.15 2.89 1xpvA11 PHE 63 HB3 -0.23 0.10 -0.12 -0.04 3.06 2.77 1xpvA11 PHE 63 HD2 -0.26 -0.11 -0.15 -0.04 7.28 6.71 1xpvA11 PHE 63 HE2 0.01 -0.14 -0.04 -0.04 7.38 7.17 1xpvA11 PHE 63 HZ 0.26 -0.18 0.01 -0.04 7.32 7.37 1xpvA11 ASP 64 H 0.06 0.09 0.12 -0.55 8.40 8.12 1xpvA11 ASP 64 HA 0.01 0.32 0.98 -0.75 4.63 5.19 1xpvA11 ASP 64 HB2 -0.01 -0.24 0.07 -0.04 2.71 2.49 1xpvA11 ASP 64 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.86 1xpvA11 ALA 65 H -0.02 0.20 0.20 -0.55 8.40 8.24 1xpvA11 ALA 65 HA -0.06 0.25 0.63 -0.75 4.34 4.41 1xpvA11 ALA 65 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1xpvA11 PRO 66 HA 0.00 0.19 0.55 -0.51 4.44 4.68 1xpvA11 PRO 66 HB2 0.01 0.07 -0.00 -0.04 2.28 2.31 1xpvA11 PRO 66 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 1xpvA11 PRO 66 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 1xpvA11 PRO 66 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 1xpvA11 PRO 66 HD2 -0.01 -0.08 0.20 -0.04 3.68 3.75 1xpvA11 PRO 66 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 1xpvA11 ARG 67 H -0.00 0.00 -0.44 -0.55 8.46 7.47 1xpvA11 ARG 67 HA 0.04 0.21 0.55 -0.75 4.34 4.38 1xpvA11 ARG 67 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 1xpvA11 ARG 67 HB3 0.02 -0.09 -0.01 -0.04 1.80 1.68 1xpvA11 ARG 67 HG2 0.02 0.06 0.02 -0.04 1.67 1.74 1xpvA11 ARG 67 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 1xpvA11 ARG 67 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.07 1xpvA11 ARG 67 HD3 -0.02 0.08 -0.00 -0.04 3.22 3.23 1xpvA11 LEU 68 H -0.03 0.25 -0.34 -0.55 8.37 7.70 1xpvA11 LEU 68 HA 0.03 0.11 0.55 -0.75 4.35 4.29 1xpvA11 LEU 68 HB2 -0.34 0.09 0.13 -0.04 1.64 1.48 1xpvA11 LEU 68 HB3 -0.15 0.08 0.14 -0.04 1.64 1.66 1xpvA11 LEU 68 HG -0.04 -0.04 -0.01 -0.04 1.64 1.51 1xpvA11 LEU 68 HD13 -0.97 -0.01 -0.07 -0.04 0.93 -0.16 1xpvA11 LEU 68 HD23 -0.21 -0.00 -0.16 -0.04 0.89 0.48 1xpvA11 ARG 69 H 0.01 0.45 -0.08 -0.55 8.46 8.29 1xpvA11 ARG 69 HA 0.04 0.11 0.46 -0.75 4.34 4.20 1xpvA11 ARG 69 HB2 0.00 0.12 0.21 -0.04 1.90 2.19 1xpvA11 ARG 69 HB3 0.01 -0.09 0.19 -0.04 1.80 1.87 1xpvA11 ARG 69 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1xpvA11 ARG 69 HG3 0.00 -0.09 -0.25 -0.04 1.67 1.30 1xpvA11 ARG 69 HD2 0.00 -0.08 0.04 -0.04 3.22 3.14 1xpvA11 ARG 69 HD3 -0.00 0.32 0.07 -0.04 3.22 3.57 1xpvA11 ALA 70 H 0.05 0.37 -0.25 -0.55 8.40 8.03 1xpvA11 ALA 70 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1xpvA11 ALA 70 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1xpvA11 TRP 71 H 0.24 0.15 -0.81 -0.55 7.97 7.01 1xpvA11 TRP 71 HA -0.02 0.08 0.42 -0.75 4.62 4.35 1xpvA11 TRP 71 HB2 -0.00 0.05 0.09 -0.04 3.23 3.32 1xpvA11 TRP 71 HB3 -0.02 0.12 0.11 -0.04 3.23 3.39 1xpvA11 TRP 71 HD1 0.00 -0.01 -0.02 -0.04 7.22 7.15 1xpvA11 TRP 71 HE1 0.01 0.02 -0.12 -0.04 10.20 10.07 1xpvA11 TRP 71 HE3 -0.04 0.17 -0.12 -0.04 7.59 7.55 1xpvA11 TRP 71 HZ2 0.02 -0.09 -0.69 -0.04 7.44 6.64 1xpvA11 TRP 71 HZ3 -0.04 -0.02 -0.19 -0.04 7.13 6.84 1xpvA11 TRP 71 HH2 0.00 -0.00 -0.30 -0.04 7.19 6.85 1xpvA11 LEU 72 H 0.14 0.36 -0.21 -0.55 8.37 8.12 1xpvA11 LEU 72 HA -0.38 -0.01 0.43 -0.75 4.35 3.64 1xpvA11 LEU 72 HB2 0.01 0.14 0.27 -0.04 1.64 2.02 1xpvA11 LEU 72 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 1xpvA11 LEU 72 HG 0.27 0.21 0.07 -0.04 1.64 2.15 1xpvA11 LEU 72 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.80 1xpvA11 LEU 72 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.82 1xpvA11 ASP 73 H -0.05 0.61 -0.13 -0.55 8.40 8.28 1xpvA11 ASP 73 HA -0.09 0.03 0.42 -0.75 4.63 4.24 1xpvA11 ASP 73 HB2 -0.03 0.06 0.06 -0.04 2.71 2.76 1xpvA11 ASP 73 HB3 -0.04 -0.00 -0.03 -0.04 2.70 2.59 1xpvA11 ALA 74 H -0.21 0.13 -1.07 -0.55 8.40 6.70 1xpvA11 ALA 74 HA -0.13 0.07 0.64 -0.75 4.34 4.17 1xpvA11 ALA 74 HB3 -0.11 -0.03 0.11 -0.04 1.41 1.34 1xpvA11 ALA 75 H -0.41 0.25 -0.24 -0.55 8.40 7.46 1xpvA11 ALA 75 HA -0.44 -0.06 0.36 -0.75 4.34 3.44 1xpvA11 ALA 75 HB3 -0.41 0.00 0.14 -0.04 1.41 1.10 1xpvA11 PRO 76 HA -0.12 0.09 0.44 -0.51 4.44 4.34 1xpvA11 PRO 76 HB2 -0.05 -0.24 0.11 -0.04 2.28 2.05 1xpvA11 PRO 76 HB3 -0.07 0.03 0.08 -0.04 2.02 2.01 1xpvA11 PRO 76 HG2 -0.09 0.07 -0.03 -0.04 2.03 1.94 1xpvA11 PRO 76 HG3 -0.10 0.02 0.03 -0.04 2.03 1.95 1xpvA11 PRO 76 HD2 -0.19 0.07 -0.74 -0.04 3.68 2.79 1xpvA11 PRO 76 HD3 -0.20 0.23 0.14 -0.04 3.65 3.77 1xpvA11 HIS 77 H 0.03 0.05 0.06 -0.55 8.41 8.00 1xpvA11 HIS 77 HA -0.04 0.33 0.86 -0.75 4.63 5.02 1xpvA11 HIS 77 HB2 -0.03 -0.06 0.04 -0.04 3.26 3.18 1xpvA11 HIS 77 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.31 1xpvA11 HIS 77 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1xpvA11 HIS 77 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 1xpvA11 ALA 78 H -0.00 0.14 -0.22 -0.55 8.40 7.77 1xpvA11 ALA 78 HA -0.00 0.07 0.16 -0.75 4.34 3.81 1xpvA11 ALA 78 HB3 0.02 0.03 -0.16 -0.04 1.41 1.26