============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 18 1.000 36.437 41.245 -21.974 -99.200 -91.000 TYR 26 0.840 36.608 46.629 -12.112 -99.200 -91.000 TYR 47 0.840 32.100 51.406 -13.869 -99.200 -91.000 PHE 86 1.000 11.526 71.161 20.690 -99.200 -91.000 HIS 89 0.900 14.987 74.791 28.267 -99.200 -91.000 TYR 94 0.840 11.824 63.632 25.297 -99.200 -91.000 PHE 105 1.000 20.468 47.673 19.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d00D1 MET 1 HA -0.01 -0.08 0.22 -0.75 4.52 3.90 2d00D1 MET 1 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 2d00D1 MET 1 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.99 2d00D1 MET 1 HG2 -0.01 0.05 -0.57 -0.04 2.63 2.06 2d00D1 MET 1 HG3 -0.00 -0.00 -0.08 -0.04 2.56 2.43 2d00D1 MET 1 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 2d00D1 VAL 2 H -0.01 0.16 0.12 -0.55 8.24 7.96 2d00D1 VAL 2 HA -0.01 0.20 0.69 -0.75 4.13 4.25 2d00D1 VAL 2 HB -0.02 0.07 0.06 -0.04 2.12 2.19 2d00D1 VAL 2 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 2d00D1 VAL 2 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 2d00D1 PRO 3 HA -0.02 0.01 0.61 -0.51 4.44 4.53 2d00D1 PRO 3 HB2 -0.06 0.03 -0.11 -0.04 2.28 2.10 2d00D1 PRO 3 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 2d00D1 PRO 3 HG2 -0.04 0.04 0.13 -0.04 2.03 2.12 2d00D1 PRO 3 HG3 -0.03 0.03 0.09 -0.04 2.03 2.07 2d00D1 PRO 3 HD2 -0.02 0.11 0.24 -0.04 3.68 3.97 2d00D1 PRO 3 HD3 -0.02 0.12 0.12 -0.04 3.65 3.83 2d00D1 VAL 4 H -0.02 0.15 0.18 -0.55 8.24 8.00 2d00D1 VAL 4 HA -0.02 0.13 0.77 -0.75 4.13 4.25 2d00D1 VAL 4 HB -0.00 -0.03 0.20 -0.04 2.12 2.25 2d00D1 VAL 4 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2d00D1 VAL 4 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 2d00D1 ARG 5 H -0.06 0.25 0.21 -0.55 8.46 8.32 2d00D1 ARG 5 HA -0.03 0.18 1.05 -0.75 4.34 4.79 2d00D1 ARG 5 HB2 -0.33 0.32 0.13 -0.04 1.90 1.98 2d00D1 ARG 5 HB3 -0.35 -0.02 -0.06 -0.04 1.80 1.33 2d00D1 ARG 5 HG2 -0.10 0.01 -0.09 -0.04 1.67 1.46 2d00D1 ARG 5 HG3 -0.11 -0.06 -0.48 -0.04 1.67 0.98 2d00D1 ARG 5 HD2 -0.13 -0.03 -0.06 -0.04 3.22 2.96 2d00D1 ARG 5 HD3 -0.26 0.12 -0.03 -0.04 3.22 3.01 2d00D1 MET 6 H 0.07 0.24 0.20 -0.55 8.47 8.43 2d00D1 MET 6 HA 0.16 0.33 0.86 -0.75 4.52 5.11 2d00D1 MET 6 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.12 2d00D1 MET 6 HB3 0.07 -0.02 0.10 -0.04 2.03 2.13 2d00D1 MET 6 HG2 0.03 0.11 -0.24 -0.04 2.63 2.49 2d00D1 MET 6 HG3 0.04 -0.06 -0.13 -0.04 2.56 2.37 2d00D1 MET 6 HE3 0.05 0.00 -0.12 -0.04 2.10 1.99 2d00D1 ALA 7 H 0.15 0.40 0.33 -0.55 8.40 8.74 2d00D1 ALA 7 HA 0.17 0.36 1.14 -0.75 4.34 5.25 2d00D1 ALA 7 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.24 2d00D1 VAL 8 H 0.04 0.66 0.34 -0.55 8.24 8.73 2d00D1 VAL 8 HA -0.14 0.22 0.97 -0.75 4.13 4.43 2d00D1 VAL 8 HB -0.41 -0.05 -0.00 -0.04 2.12 1.62 2d00D1 VAL 8 HG13 -0.78 -0.03 -0.21 -0.04 0.97 -0.09 2d00D1 VAL 8 HG23 -0.28 0.01 -0.33 -0.04 0.95 0.32 2d00D1 ILE 9 H -0.09 0.85 0.31 -0.55 8.25 8.77 2d00D1 ILE 9 HA 0.02 0.26 1.00 -0.75 4.18 4.70 2d00D1 ILE 9 HB -0.05 -0.03 0.18 -0.04 1.89 1.96 2d00D1 ILE 9 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.34 2d00D1 ILE 9 HG13 -0.05 -0.02 -0.29 -0.04 1.21 0.81 2d00D1 ILE 9 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2d00D1 ILE 9 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.61 2d00D1 ALA 10 H 0.00 0.65 0.30 -0.55 8.40 8.81 2d00D1 ALA 10 HA -0.00 0.03 0.76 -0.75 4.34 4.38 2d00D1 ALA 10 HB3 0.01 0.00 -0.16 -0.04 1.41 1.21 2d00D1 ASP 11 H 0.03 0.07 0.16 -0.55 8.40 8.12 2d00D1 ASP 11 HA 0.02 0.41 0.64 -0.75 4.63 4.95 2d00D1 ASP 11 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 2d00D1 ASP 11 HB3 0.02 0.04 0.18 -0.04 2.70 2.89 2d00D1 PRO 12 HA 0.03 0.07 0.28 -0.51 4.44 4.31 2d00D1 PRO 12 HB2 0.02 0.03 0.08 -0.04 2.28 2.36 2d00D1 PRO 12 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 2d00D1 PRO 12 HG2 0.01 0.08 0.03 -0.04 2.03 2.11 2d00D1 PRO 12 HG3 0.02 0.04 -0.11 -0.04 2.03 1.93 2d00D1 PRO 12 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 2d00D1 PRO 12 HD3 0.02 0.36 0.19 -0.04 3.65 4.18 2d00D1 GLU 13 H 0.02 0.12 -0.17 -0.55 8.60 8.03 2d00D1 GLU 13 HA 0.02 0.13 0.40 -0.75 4.29 4.08 2d00D1 GLU 13 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2d00D1 GLU 13 HB3 0.01 0.08 0.01 -0.04 1.99 2.06 2d00D1 GLU 13 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2d00D1 GLU 13 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 2d00D1 THR 14 H 0.05 0.04 -0.19 -0.55 8.28 7.63 2d00D1 THR 14 HA 0.06 0.10 0.47 -0.75 4.39 4.28 2d00D1 THR 14 HB 0.10 -0.01 0.04 -0.04 4.32 4.41 2d00D1 THR 14 HG23 0.27 0.02 -0.17 -0.04 1.22 1.29 2d00D1 ALA 15 H 0.08 0.58 -0.33 -0.55 8.40 8.18 2d00D1 ALA 15 HA 0.14 -0.00 0.32 -0.75 4.34 4.04 2d00D1 ALA 15 HB3 0.03 0.05 -0.36 -0.04 1.41 1.09 2d00D1 GLN 16 H 0.04 0.57 -0.20 -0.55 8.47 8.33 2d00D1 GLN 16 HA 0.01 0.03 0.49 -0.75 4.36 4.14 2d00D1 GLN 16 HB2 0.02 0.17 0.21 -0.04 2.15 2.50 2d00D1 GLN 16 HB3 0.01 -0.03 0.01 -0.04 2.02 1.96 2d00D1 GLN 16 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2d00D1 GLN 16 HG3 0.01 0.12 0.06 -0.04 2.39 2.54 2d00D1 GLN 16 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 2d00D1 GLN 16 HE22 0.00 0.01 -0.01 -0.04 7.69 7.66 2d00D1 GLY 17 H 0.04 0.34 -0.34 -0.55 8.43 7.92 2d00D1 GLY 17 HA2 -0.04 0.02 0.35 -0.51 4.01 3.84 2d00D1 GLY 17 HA3 -0.06 0.03 0.30 -0.51 4.01 3.77 2d00D1 PHE 18 H 0.18 0.43 -0.15 -0.55 8.34 8.24 2d00D1 PHE 18 HA -0.01 0.04 0.43 -0.75 4.62 4.32 2d00D1 PHE 18 HB2 -0.02 0.05 0.06 -0.04 3.15 3.21 2d00D1 PHE 18 HB3 -0.01 -0.03 -0.20 -0.04 3.06 2.78 2d00D1 PHE 18 HD2 0.00 0.06 -0.13 -0.04 7.28 7.17 2d00D1 PHE 18 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 2d00D1 PHE 18 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.18 2d00D1 ARG 19 H 0.07 0.30 -0.38 -0.55 8.46 7.90 2d00D1 ARG 19 HA 0.02 0.34 0.55 -0.75 4.34 4.49 2d00D1 ARG 19 HB2 -0.00 0.05 0.19 -0.04 1.90 2.10 2d00D1 ARG 19 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 2d00D1 ARG 19 HG2 -0.09 -0.03 0.18 -0.04 1.67 1.68 2d00D1 ARG 19 HG3 -0.05 0.09 0.10 -0.04 1.67 1.77 2d00D1 ARG 19 HD2 -0.06 -0.03 0.04 -0.04 3.22 3.12 2d00D1 ARG 19 HD3 -0.15 0.08 0.07 -0.04 3.22 3.17 2d00D1 LEU 20 H 0.00 0.51 -0.02 -0.55 8.37 8.31 2d00D1 LEU 20 HA -0.01 0.04 0.63 -0.75 4.35 4.26 2d00D1 LEU 20 HB2 -0.03 0.11 0.11 -0.04 1.64 1.79 2d00D1 LEU 20 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 2d00D1 LEU 20 HG -0.01 0.09 0.11 -0.04 1.64 1.79 2d00D1 LEU 20 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 2d00D1 LEU 20 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2d00D1 ALA 21 H -0.02 0.37 -0.29 -0.55 8.40 7.91 2d00D1 ALA 21 HA -0.03 0.08 0.59 -0.75 4.34 4.23 2d00D1 ALA 21 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.42 2d00D1 GLY 22 H 0.01 0.39 -0.59 -0.55 8.43 7.69 2d00D1 GLY 22 HA2 0.02 0.01 0.31 -0.51 4.01 3.83 2d00D1 GLY 22 HA3 0.02 0.04 0.62 -0.51 4.01 4.18 2d00D1 LEU 23 H 0.08 0.47 -0.08 -0.55 8.37 8.29 2d00D1 LEU 23 HA 0.07 0.24 1.06 -0.75 4.35 4.97 2d00D1 LEU 23 HB2 0.29 -0.00 -0.10 -0.04 1.64 1.78 2d00D1 LEU 23 HB3 0.13 -0.07 -0.07 -0.04 1.64 1.59 2d00D1 LEU 23 HG 0.15 0.08 -0.19 -0.04 1.64 1.63 2d00D1 LEU 23 HD13 0.31 -0.03 -0.08 -0.04 0.93 1.09 2d00D1 LEU 23 HD23 0.08 0.05 -0.22 -0.04 0.89 0.75 2d00D1 GLU 24 H 0.07 0.24 0.10 -0.55 8.60 8.46 2d00D1 GLU 24 HA -0.06 0.15 0.55 -0.75 4.29 4.18 2d00D1 GLU 24 HB2 0.21 0.02 0.36 -0.04 2.09 2.64 2d00D1 GLU 24 HB3 0.11 -0.01 0.08 -0.04 1.99 2.13 2d00D1 GLU 24 HG2 0.06 0.03 -0.06 -0.04 2.34 2.34 2d00D1 GLU 24 HG3 0.10 0.03 0.17 -0.04 2.34 2.60 2d00D1 GLY 25 H -0.09 0.34 0.08 -0.55 8.43 8.22 2d00D1 GLY 25 HA2 -0.09 0.22 0.90 -0.51 4.01 4.53 2d00D1 GLY 25 HA3 -0.03 -0.01 0.29 -0.51 4.01 3.76 2d00D1 TYR 26 H 0.08 0.72 0.46 -0.55 8.29 9.00 2d00D1 TYR 26 HA -0.01 0.12 0.76 -0.75 4.56 4.67 2d00D1 TYR 26 HB2 -0.07 -0.04 0.08 -0.04 3.06 2.99 2d00D1 TYR 26 HB3 -0.04 0.02 0.01 -0.04 2.98 2.92 2d00D1 TYR 26 HD2 -0.06 -0.01 -0.07 -0.04 7.15 6.97 2d00D1 TYR 26 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.69 2d00D1 GLY 27 H 0.08 0.17 0.12 -0.55 8.43 8.25 2d00D1 GLY 27 HA2 0.04 0.40 0.96 -0.51 4.01 4.91 2d00D1 GLY 27 HA3 0.04 -0.08 0.27 -0.51 4.01 3.73 2d00D1 ALA 28 H 0.02 0.61 0.28 -0.55 8.40 8.76 2d00D1 ALA 28 HA 0.01 0.12 0.76 -0.75 4.34 4.48 2d00D1 ALA 28 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.24 2d00D1 SER 29 H 0.01 0.13 0.15 -0.55 8.46 8.20 2d00D1 SER 29 HA 0.01 0.22 1.00 -0.75 4.49 4.96 2d00D1 SER 29 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2d00D1 SER 29 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 2d00D1 SER 30 H -0.00 0.15 0.13 -0.55 8.46 8.20 2d00D1 SER 30 HA -0.00 0.23 0.51 -0.75 4.49 4.47 2d00D1 SER 30 HB2 -0.00 0.06 0.18 -0.04 3.95 4.15 2d00D1 SER 30 HB3 -0.00 0.15 -0.13 -0.04 3.93 3.91 2d00D1 ALA 31 H -0.01 0.25 0.14 -0.55 8.40 8.24 2d00D1 ALA 31 HA -0.01 0.31 0.51 -0.75 4.34 4.39 2d00D1 ALA 31 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2d00D1 GLU 32 H -0.01 0.05 -0.16 -0.55 8.60 7.93 2d00D1 GLU 32 HA -0.02 0.19 0.48 -0.75 4.29 4.19 2d00D1 GLU 32 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.05 2d00D1 GLU 32 HB3 -0.01 0.08 -0.09 -0.04 1.99 1.93 2d00D1 GLU 32 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 2d00D1 GLU 32 HG3 -0.01 0.07 -0.00 -0.04 2.34 2.36 2d00D1 GLU 33 H -0.01 0.03 -0.08 -0.55 8.60 7.99 2d00D1 GLU 33 HA -0.02 0.11 0.57 -0.75 4.29 4.20 2d00D1 GLU 33 HB2 -0.01 0.01 0.15 -0.04 2.09 2.21 2d00D1 GLU 33 HB3 -0.01 -0.08 0.19 -0.04 1.99 2.05 2d00D1 GLU 33 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.36 2d00D1 GLU 33 HG3 -0.01 0.07 0.10 -0.04 2.34 2.46 2d00D1 ALA 34 H -0.02 0.48 -0.14 -0.55 8.40 8.17 2d00D1 ALA 34 HA -0.04 0.03 0.44 -0.75 4.34 4.01 2d00D1 ALA 34 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 2d00D1 GLN 35 H -0.03 0.36 -0.18 -0.55 8.47 8.08 2d00D1 GLN 35 HA -0.04 0.02 0.27 -0.75 4.36 3.86 2d00D1 GLN 35 HB2 -0.02 0.01 0.13 -0.04 2.15 2.22 2d00D1 GLN 35 HB3 -0.02 0.04 0.19 -0.04 2.02 2.19 2d00D1 GLN 35 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 2d00D1 GLN 35 HG3 -0.03 0.00 -0.10 -0.04 2.39 2.22 2d00D1 GLN 35 HE21 -0.02 0.24 0.08 -0.04 6.97 7.22 2d00D1 GLN 35 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.57 2d00D1 SER 36 H -0.04 0.53 -0.08 -0.55 8.46 8.32 2d00D1 SER 36 HA -0.04 0.05 0.53 -0.75 4.49 4.27 2d00D1 SER 36 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.96 2d00D1 SER 36 HB3 -0.03 0.03 0.25 -0.04 3.93 4.14 2d00D1 LEU 37 H -0.07 0.70 -0.04 -0.55 8.37 8.41 2d00D1 LEU 37 HA -0.16 0.02 0.59 -0.75 4.35 4.04 2d00D1 LEU 37 HB2 -0.11 0.06 0.14 -0.04 1.64 1.69 2d00D1 LEU 37 HB3 -0.25 -0.04 -0.01 -0.04 1.64 1.29 2d00D1 LEU 37 HG -0.07 0.02 0.03 -0.04 1.64 1.58 2d00D1 LEU 37 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 2d00D1 LEU 37 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.65 2d00D1 LEU 38 H -0.09 0.62 -0.24 -0.55 8.37 8.11 2d00D1 LEU 38 HA -0.14 -0.04 0.19 -0.75 4.35 3.61 2d00D1 LEU 38 HB2 -0.06 0.15 0.20 -0.04 1.64 1.89 2d00D1 LEU 38 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.46 2d00D1 LEU 38 HG -0.07 0.16 0.01 -0.04 1.64 1.70 2d00D1 LEU 38 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 2d00D1 LEU 38 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.68 2d00D1 GLU 39 H -0.07 0.58 -0.05 -0.55 8.60 8.52 2d00D1 GLU 39 HA -0.05 0.03 0.52 -0.75 4.29 4.04 2d00D1 GLU 39 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 2d00D1 GLU 39 HB3 -0.05 0.04 0.14 -0.04 1.99 2.09 2d00D1 GLU 39 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 2d00D1 GLU 39 HG3 -0.04 -0.03 -0.28 -0.04 2.34 1.96 2d00D1 THR 40 H -0.09 0.56 -0.11 -0.55 8.28 8.09 2d00D1 THR 40 HA -0.06 0.04 0.64 -0.75 4.39 4.26 2d00D1 THR 40 HB -0.15 0.06 0.17 -0.04 4.32 4.36 2d00D1 THR 40 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.98 2d00D1 LEU 41 H -0.20 0.68 -0.11 -0.55 8.37 8.20 2d00D1 LEU 41 HA -0.19 -0.01 0.45 -0.75 4.35 3.84 2d00D1 LEU 41 HB2 -0.26 0.12 0.10 -0.04 1.64 1.56 2d00D1 LEU 41 HB3 -0.48 -0.07 -0.04 -0.04 1.64 1.00 2d00D1 LEU 41 HG -0.48 0.15 0.02 -0.04 1.64 1.30 2d00D1 LEU 41 HD13 -0.48 -0.03 -0.15 -0.04 0.93 0.23 2d00D1 LEU 41 HD23 -0.93 -0.02 -0.06 -0.04 0.89 -0.17 2d00D1 VAL 42 H -0.08 0.57 -0.13 -0.55 8.24 8.05 2d00D1 VAL 42 HA 0.01 0.01 0.41 -0.75 4.13 3.82 2d00D1 VAL 42 HB -0.04 0.12 0.24 -0.04 2.12 2.41 2d00D1 VAL 42 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2d00D1 VAL 42 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 2d00D1 GLU 43 H -0.03 0.51 -0.14 -0.55 8.60 8.39 2d00D1 GLU 43 HA -0.00 0.05 0.31 -0.75 4.29 3.90 2d00D1 GLU 43 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 2d00D1 GLU 43 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 2d00D1 GLU 43 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2d00D1 GLU 43 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2d00D1 ARG 44 H 0.00 0.51 -0.21 -0.55 8.46 8.21 2d00D1 ARG 44 HA 0.03 -0.01 0.59 -0.75 4.34 4.20 2d00D1 ARG 44 HB2 0.07 0.12 0.16 -0.04 1.90 2.21 2d00D1 ARG 44 HB3 0.13 -0.15 -0.12 -0.04 1.80 1.62 2d00D1 ARG 44 HG2 0.06 -0.06 0.04 -0.04 1.67 1.66 2d00D1 ARG 44 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 2d00D1 ARG 44 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.04 2d00D1 ARG 44 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2d00D1 GLY 45 H 0.09 0.44 -0.15 -0.55 8.43 8.26 2d00D1 GLY 45 HA2 0.05 0.14 0.29 -0.51 4.01 3.98 2d00D1 GLY 45 HA3 0.03 0.15 0.30 -0.51 4.01 3.98 2d00D1 GLY 46 H 0.11 0.08 -0.15 -0.55 8.43 7.92 2d00D1 GLY 46 HA2 -0.05 0.20 0.47 -0.51 4.01 4.11 2d00D1 GLY 46 HA3 -0.17 -0.03 0.28 -0.51 4.01 3.58 2d00D1 TYR 47 H 0.19 0.20 -0.28 -0.55 8.29 7.84 2d00D1 TYR 47 HA 0.01 0.19 0.64 -0.75 4.56 4.64 2d00D1 TYR 47 HB2 -0.01 0.03 -0.03 -0.04 3.06 3.01 2d00D1 TYR 47 HB3 -0.00 -0.01 -0.08 -0.04 2.98 2.85 2d00D1 TYR 47 HD2 0.01 0.01 -0.24 -0.04 7.15 6.89 2d00D1 TYR 47 HE2 0.06 0.04 -0.17 -0.04 6.85 6.75 2d00D1 ALA 48 H 0.03 0.36 0.36 -0.55 8.40 8.60 2d00D1 ALA 48 HA 0.03 0.13 0.75 -0.75 4.34 4.50 2d00D1 ALA 48 HB3 0.02 -0.01 0.13 -0.04 1.41 1.50 2d00D1 LEU 49 H 0.11 0.31 0.06 -0.55 8.37 8.30 2d00D1 LEU 49 HA 0.03 0.17 0.82 -0.75 4.35 4.62 2d00D1 LEU 49 HB2 0.03 0.08 -0.27 -0.04 1.64 1.44 2d00D1 LEU 49 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.54 2d00D1 LEU 49 HG 0.01 -0.03 -0.41 -0.04 1.64 1.17 2d00D1 LEU 49 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2d00D1 LEU 49 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 2d00D1 VAL 50 H 0.01 0.25 0.08 -0.55 8.24 8.03 2d00D1 VAL 50 HA -0.01 0.21 0.99 -0.75 4.13 4.57 2d00D1 VAL 50 HB -0.04 -0.03 0.08 -0.04 2.12 2.10 2d00D1 VAL 50 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.56 2d00D1 VAL 50 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 2d00D1 ALA 51 H -0.04 0.57 0.20 -0.55 8.40 8.58 2d00D1 ALA 51 HA -0.03 0.11 0.86 -0.75 4.34 4.52 2d00D1 ALA 51 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 2d00D1 VAL 52 H -0.03 0.24 0.14 -0.55 8.24 8.03 2d00D1 VAL 52 HA -0.05 0.20 0.99 -0.75 4.13 4.52 2d00D1 VAL 52 HB -0.03 -0.03 -0.05 -0.04 2.12 1.98 2d00D1 VAL 52 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 2d00D1 VAL 52 HG23 -0.05 0.02 -0.31 -0.04 0.95 0.57 2d00D1 ASP 53 H -0.03 0.64 0.27 -0.55 8.40 8.73 2d00D1 ASP 53 HA -0.00 0.05 0.51 -0.75 4.63 4.43 2d00D1 ASP 53 HB2 0.00 0.04 0.25 -0.04 2.71 2.96 2d00D1 ASP 53 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.81 2d00D1 GLU 54 H 0.00 0.17 0.23 -0.55 8.60 8.46 2d00D1 GLU 54 HA -0.01 0.15 0.38 -0.75 4.29 4.06 2d00D1 GLU 54 HB2 0.00 -0.05 0.16 -0.04 2.09 2.17 2d00D1 GLU 54 HB3 0.00 0.04 -0.12 -0.04 1.99 1.87 2d00D1 GLU 54 HG2 -0.00 0.05 0.11 -0.04 2.34 2.45 2d00D1 GLU 54 HG3 0.00 0.03 0.11 -0.04 2.34 2.44 2d00D1 ALA 55 H 0.00 0.03 -0.36 -0.55 8.40 7.53 2d00D1 ALA 55 HA 0.00 0.14 0.37 -0.75 4.34 4.10 2d00D1 ALA 55 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2d00D1 LEU 56 H -0.00 0.56 -0.67 -0.55 8.37 7.71 2d00D1 LEU 56 HA -0.00 0.09 0.54 -0.75 4.35 4.22 2d00D1 LEU 56 HB2 -0.01 0.21 -0.03 -0.04 1.64 1.77 2d00D1 LEU 56 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2d00D1 LEU 56 HG 0.00 -0.10 -0.25 -0.04 1.64 1.25 2d00D1 LEU 56 HD13 -0.00 0.01 -0.26 -0.04 0.93 0.63 2d00D1 LEU 56 HD23 0.00 0.02 -0.39 -0.04 0.89 0.48 2d00D1 LEU 57 H -0.01 0.49 -0.52 -0.55 8.37 7.79 2d00D1 LEU 57 HA -0.01 0.13 0.77 -0.75 4.35 4.48 2d00D1 LEU 57 HB2 -0.01 0.01 -0.32 -0.04 1.64 1.27 2d00D1 LEU 57 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 2d00D1 LEU 57 HG -0.01 -0.14 -0.18 -0.04 1.64 1.27 2d00D1 LEU 57 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2d00D1 LEU 57 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2d00D1 PRO 58 HA -0.00 0.13 0.42 -0.51 4.44 4.47 2d00D1 PRO 58 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.18 2d00D1 PRO 58 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2d00D1 PRO 58 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2d00D1 PRO 58 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 2d00D1 PRO 58 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 2d00D1 PRO 58 HD3 -0.01 0.16 -0.20 -0.04 3.65 3.55 2d00D1 ASP 59 H -0.01 0.10 -0.44 -0.55 8.40 7.51 2d00D1 ASP 59 HA -0.00 0.20 0.63 -0.75 4.63 4.70 2d00D1 ASP 59 HB2 -0.00 0.22 -0.09 -0.04 2.71 2.80 2d00D1 ASP 59 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.63 2d00D1 PRO 60 HA -0.01 0.07 0.36 -0.51 4.44 4.35 2d00D1 PRO 60 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.28 2d00D1 PRO 60 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2d00D1 PRO 60 HG2 -0.00 0.09 0.06 -0.04 2.03 2.13 2d00D1 PRO 60 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 2d00D1 PRO 60 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 2d00D1 PRO 60 HD3 -0.00 0.29 0.08 -0.04 3.65 3.98 2d00D1 GLU 61 H -0.01 0.15 -0.16 -0.55 8.60 8.04 2d00D1 GLU 61 HA -0.01 0.15 0.56 -0.75 4.29 4.24 2d00D1 GLU 61 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2d00D1 GLU 61 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 2d00D1 GLU 61 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 2d00D1 GLU 61 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 2d00D1 ARG 62 H -0.01 0.13 -0.19 -0.55 8.46 7.84 2d00D1 ARG 62 HA -0.01 0.11 0.64 -0.75 4.34 4.33 2d00D1 ARG 62 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.92 2d00D1 ARG 62 HB3 -0.01 0.09 -0.02 -0.04 1.80 1.82 2d00D1 ARG 62 HG2 -0.01 -0.04 0.10 -0.04 1.67 1.67 2d00D1 ARG 62 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 2d00D1 ARG 62 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2d00D1 ARG 62 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2d00D1 ALA 63 H -0.01 0.31 -0.09 -0.55 8.40 8.06 2d00D1 ALA 63 HA -0.02 0.07 0.43 -0.75 4.34 4.07 2d00D1 ALA 63 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2d00D1 VAL 64 H -0.01 0.34 -0.32 -0.55 8.24 7.69 2d00D1 VAL 64 HA -0.01 0.06 0.47 -0.75 4.13 3.89 2d00D1 VAL 64 HB -0.01 0.11 0.13 -0.04 2.12 2.31 2d00D1 VAL 64 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 2d00D1 VAL 64 HG23 -0.01 0.06 0.08 -0.04 0.95 1.03 2d00D1 GLU 65 H -0.01 0.29 -0.25 -0.55 8.60 8.09 2d00D1 GLU 65 HA -0.01 0.04 0.39 -0.75 4.29 3.96 2d00D1 GLU 65 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2d00D1 GLU 65 HB3 -0.01 0.01 0.21 -0.04 1.99 2.16 2d00D1 GLU 65 HG2 -0.01 0.03 -0.53 -0.04 2.34 1.80 2d00D1 GLU 65 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2d00D1 ARG 66 H -0.01 0.47 -0.03 -0.55 8.46 8.34 2d00D1 ARG 66 HA -0.01 0.03 0.61 -0.75 4.34 4.21 2d00D1 ARG 66 HB2 -0.01 0.11 0.09 -0.04 1.90 2.04 2d00D1 ARG 66 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.66 2d00D1 ARG 66 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 2d00D1 ARG 66 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 2d00D1 ARG 66 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 2d00D1 ARG 66 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2d00D1 LEU 67 H -0.02 0.45 -0.16 -0.55 8.37 8.10 2d00D1 LEU 67 HA -0.02 0.03 0.57 -0.75 4.35 4.17 2d00D1 LEU 67 HB2 -0.01 0.09 0.20 -0.04 1.64 1.88 2d00D1 LEU 67 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 2d00D1 LEU 67 HG -0.02 0.09 0.07 -0.04 1.64 1.74 2d00D1 LEU 67 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2d00D1 LEU 67 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 2d00D1 MET 68 H -0.01 0.64 -0.07 -0.55 8.47 8.49 2d00D1 MET 68 HA -0.01 0.06 0.48 -0.75 4.52 4.30 2d00D1 MET 68 HB2 -0.01 0.14 0.10 -0.04 2.15 2.34 2d00D1 MET 68 HB3 -0.00 -0.06 0.00 -0.04 2.03 1.93 2d00D1 MET 68 HG2 -0.01 0.21 0.05 -0.04 2.63 2.84 2d00D1 MET 68 HG3 -0.00 -0.08 -0.01 -0.04 2.56 2.43 2d00D1 MET 68 HE3 -0.01 -0.00 -0.12 -0.04 2.10 1.93 2d00D1 ARG 69 H -0.01 0.40 -0.21 -0.55 8.46 8.09 2d00D1 ARG 69 HA -0.01 0.07 0.71 -0.75 4.34 4.36 2d00D1 ARG 69 HB2 -0.01 0.05 0.14 -0.04 1.90 2.05 2d00D1 ARG 69 HB3 -0.01 -0.08 0.16 -0.04 1.80 1.83 2d00D1 ARG 69 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.64 2d00D1 ARG 69 HG3 -0.01 0.18 0.03 -0.04 1.67 1.83 2d00D1 ARG 69 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.04 2d00D1 ARG 69 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 2d00D1 GLY 70 H -0.01 0.40 -0.54 -0.55 8.43 7.73 2d00D1 GLY 70 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 2d00D1 GLY 70 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 2d00D1 ARG 71 H -0.01 0.10 -0.39 -0.55 8.46 7.61 2d00D1 ARG 71 HA -0.01 0.12 0.58 -0.75 4.34 4.28 2d00D1 ARG 71 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.84 2d00D1 ARG 71 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 2d00D1 ARG 71 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2d00D1 ARG 71 HG3 -0.01 0.05 -0.00 -0.04 1.67 1.68 2d00D1 ARG 71 HD2 -0.00 0.03 0.02 -0.04 3.22 3.22 2d00D1 ARG 71 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2d00D1 ASP 72 H -0.01 0.06 -0.21 -0.55 8.40 7.70 2d00D1 ASP 72 HA -0.01 -0.05 0.28 -0.75 4.63 4.10 2d00D1 ASP 72 HB2 -0.01 0.11 -0.34 -0.04 2.71 2.44 2d00D1 ASP 72 HB3 -0.01 -0.05 -0.12 -0.04 2.70 2.48 2d00D1 LEU 73 H -0.01 0.05 0.07 -0.55 8.37 7.93 2d00D1 LEU 73 HA -0.01 0.10 -0.24 -0.75 4.35 3.45 2d00D1 LEU 73 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 2d00D1 LEU 73 HB3 -0.01 0.07 -0.22 -0.04 1.64 1.44 2d00D1 LEU 73 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 2d00D1 LEU 73 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.93 2d00D1 LEU 73 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 2d00D1 PRO 74 HA -0.03 0.01 0.59 -0.51 4.44 4.50 2d00D1 PRO 74 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 2d00D1 PRO 74 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2d00D1 PRO 74 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2d00D1 PRO 74 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2d00D1 PRO 74 HD2 -0.01 0.01 -0.06 -0.04 3.68 3.58 2d00D1 PRO 74 HD3 -0.01 0.28 -0.13 -0.04 3.65 3.74 2d00D1 VAL 75 H -0.04 0.16 0.14 -0.55 8.24 7.95 2d00D1 VAL 75 HA -0.01 0.02 0.36 -0.75 4.13 3.75 2d00D1 VAL 75 HB -0.04 -0.03 -0.01 -0.04 2.12 2.00 2d00D1 VAL 75 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.80 2d00D1 VAL 75 HG23 -0.07 0.01 0.11 -0.04 0.95 0.96 2d00D1 LEU 76 H -0.00 0.19 0.13 -0.55 8.37 8.14 2d00D1 LEU 76 HA -0.00 0.20 0.80 -0.75 4.35 4.59 2d00D1 LEU 76 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2d00D1 LEU 76 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.47 2d00D1 LEU 76 HG -0.00 0.02 -0.06 -0.04 1.64 1.55 2d00D1 LEU 76 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2d00D1 LEU 76 HD23 -0.00 0.06 -0.16 -0.04 0.89 0.75 2d00D1 LEU 77 H 0.00 0.22 -0.01 -0.55 8.37 8.04 2d00D1 LEU 77 HA 0.01 0.21 0.75 -0.75 4.35 4.56 2d00D1 LEU 77 HB2 0.01 -0.01 -0.31 -0.04 1.64 1.28 2d00D1 LEU 77 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 2d00D1 LEU 77 HG 0.00 0.06 -0.15 -0.04 1.64 1.51 2d00D1 LEU 77 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2d00D1 LEU 77 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2d00D1 PRO 78 HA 0.00 0.04 0.53 -0.51 4.44 4.51 2d00D1 PRO 78 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2d00D1 PRO 78 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2d00D1 PRO 78 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2d00D1 PRO 78 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2d00D1 PRO 78 HD2 0.00 0.12 0.26 -0.04 3.68 4.03 2d00D1 PRO 78 HD3 0.00 0.19 0.08 -0.04 3.65 3.89 2d00D1 ILE 79 H 0.01 0.20 0.15 -0.55 8.25 8.06 2d00D1 ILE 79 HA -0.00 0.21 0.95 -0.75 4.18 4.59 2d00D1 ILE 79 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 2d00D1 ILE 79 HG12 0.00 0.16 -0.39 -0.04 1.49 1.23 2d00D1 ILE 79 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.05 2d00D1 ILE 79 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.56 2d00D1 ILE 79 HD13 -0.01 0.05 -0.17 -0.04 0.88 0.71 2d00D1 ALA 80 H -0.00 0.18 0.08 -0.55 8.40 8.11 2d00D1 ALA 80 HA 0.00 0.09 0.26 -0.75 4.34 3.94 2d00D1 ALA 80 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2d00D1 GLY 81 H 0.01 0.12 -0.03 -0.55 8.43 7.98 2d00D1 GLY 81 HA2 0.00 0.26 0.95 -0.51 4.01 4.71 2d00D1 GLY 81 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 2d00D1 LEU 82 H 0.00 0.34 -0.19 -0.55 8.37 7.98 2d00D1 LEU 82 HA -0.01 0.06 0.45 -0.75 4.35 4.10 2d00D1 LEU 82 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 2d00D1 LEU 82 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 2d00D1 LEU 82 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 2d00D1 LEU 82 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 2d00D1 LEU 82 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2d00D1 LYS 83 H -0.04 0.12 -0.23 -0.55 8.42 7.72 2d00D1 LYS 83 HA -0.05 0.07 0.39 -0.75 4.32 3.98 2d00D1 LYS 83 HB2 -0.03 -0.05 0.03 -0.04 1.87 1.78 2d00D1 LYS 83 HB3 -0.01 0.04 -0.11 -0.04 1.79 1.67 2d00D1 LYS 83 HG2 0.07 0.03 0.04 -0.04 1.46 1.56 2d00D1 LYS 83 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 2d00D1 LYS 83 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2d00D1 LYS 83 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2d00D1 LYS 83 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2d00D1 LYS 83 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 2d00D1 GLU 84 H -0.14 0.35 -0.34 -0.55 8.60 7.92 2d00D1 GLU 84 HA -0.21 0.07 0.23 -0.75 4.29 3.63 2d00D1 GLU 84 HB2 -0.06 0.11 0.06 -0.04 2.09 2.16 2d00D1 GLU 84 HB3 -0.12 -0.04 0.16 -0.04 1.99 1.95 2d00D1 GLU 84 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 2d00D1 GLU 84 HG3 -0.05 -0.07 -0.06 -0.04 2.34 2.11 2d00D1 ALA 85 H -0.58 0.55 -0.37 -0.55 8.40 7.46 2d00D1 ALA 85 HA -1.11 0.04 0.77 -0.75 4.34 3.29 2d00D1 ALA 85 HB3 -0.43 0.01 0.15 -0.04 1.41 1.09 2d00D1 PHE 86 H -0.52 0.17 -0.39 -0.55 8.34 7.05 2d00D1 PHE 86 HA -0.12 0.14 0.48 -0.75 4.62 4.37 2d00D1 PHE 86 HB2 -0.05 0.01 0.15 -0.04 3.15 3.21 2d00D1 PHE 86 HB3 -0.03 -0.04 0.13 -0.04 3.06 3.08 2d00D1 PHE 86 HD2 -0.03 0.05 -0.01 -0.04 7.28 7.25 2d00D1 PHE 86 HE2 -0.01 -0.06 -0.03 -0.04 7.38 7.24 2d00D1 PHE 86 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 2d00D1 GLN 87 H -0.23 0.27 -0.06 -0.55 8.47 7.90 2d00D1 GLN 87 HA -0.07 0.17 0.85 -0.75 4.36 4.56 2d00D1 GLN 87 HB2 -0.11 -0.04 0.03 -0.04 2.15 1.98 2d00D1 GLN 87 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.97 2d00D1 GLN 87 HG2 -0.07 -0.03 0.06 -0.04 2.40 2.31 2d00D1 GLN 87 HG3 -0.19 0.25 0.21 -0.04 2.39 2.62 2d00D1 GLN 87 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2d00D1 GLN 87 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 2d00D1 GLY 88 H -0.17 0.13 0.07 -0.55 8.43 7.91 2d00D1 GLY 88 HA2 -0.24 0.20 0.70 -0.51 4.01 4.16 2d00D1 GLY 88 HA3 -0.09 0.03 0.25 -0.51 4.01 3.69 2d00D1 HIS 89 H -0.13 0.21 0.03 -0.55 8.41 7.97 2d00D1 HIS 89 HA 0.03 0.12 0.25 -0.75 4.63 4.29 2d00D1 HIS 89 HB2 0.02 0.02 0.19 -0.04 3.26 3.44 2d00D1 HIS 89 HB3 0.02 0.02 0.19 -0.04 3.20 3.38 2d00D1 HIS 89 HD2 0.01 0.00 0.04 -0.04 6.97 6.97 2d00D1 HIS 89 HE1 0.01 0.04 -0.05 -0.04 7.75 7.70 2d00D1 ASP 90 H 0.03 0.58 -0.15 -0.55 8.40 8.31 2d00D1 ASP 90 HA 0.08 0.17 0.46 -0.75 4.63 4.59 2d00D1 ASP 90 HB2 0.06 0.07 -0.12 -0.04 2.71 2.68 2d00D1 ASP 90 HB3 0.07 -0.05 0.17 -0.04 2.70 2.85 2d00D1 VAL 91 H 0.09 0.21 0.02 -0.55 8.24 8.02 2d00D1 VAL 91 HA 0.01 0.13 0.39 -0.75 4.13 3.91 2d00D1 VAL 91 HB 0.10 -0.08 0.11 -0.04 2.12 2.21 2d00D1 VAL 91 HG13 0.11 0.02 -0.00 -0.04 0.97 1.05 2d00D1 VAL 91 HG23 0.20 0.11 0.14 -0.04 0.95 1.37 2d00D1 GLU 92 H 0.07 0.08 -0.20 -0.55 8.60 8.00 2d00D1 GLU 92 HA 0.06 0.09 0.52 -0.75 4.29 4.21 2d00D1 GLU 92 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2d00D1 GLU 92 HB3 0.05 -0.03 0.09 -0.04 1.99 2.05 2d00D1 GLU 92 HG2 0.03 0.00 -0.08 -0.04 2.34 2.25 2d00D1 GLU 92 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 2d00D1 GLY 93 H 0.06 0.08 -0.04 -0.55 8.43 7.98 2d00D1 GLY 93 HA2 0.04 0.03 0.36 -0.51 4.01 3.94 2d00D1 GLY 93 HA3 0.06 0.05 0.35 -0.51 4.01 3.96 2d00D1 TYR 94 H 0.18 0.49 -0.13 -0.55 8.29 8.27 2d00D1 TYR 94 HA -0.01 -0.02 0.37 -0.75 4.56 4.14 2d00D1 TYR 94 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 2d00D1 TYR 94 HB3 -0.02 0.21 0.11 -0.04 2.98 3.23 2d00D1 TYR 94 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.04 2d00D1 TYR 94 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 2d00D1 MET 95 H 0.13 0.44 -0.25 -0.55 8.47 8.25 2d00D1 MET 95 HA 0.03 -0.02 0.39 -0.75 4.52 4.16 2d00D1 MET 95 HB2 0.06 0.09 0.30 -0.04 2.15 2.55 2d00D1 MET 95 HB3 0.04 -0.05 0.04 -0.04 2.03 2.02 2d00D1 MET 95 HG2 0.13 0.68 0.28 -0.04 2.63 3.68 2d00D1 MET 95 HG3 0.07 -0.09 0.02 -0.04 2.56 2.51 2d00D1 MET 95 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 2d00D1 ARG 96 H 0.03 0.57 0.12 -0.55 8.46 8.62 2d00D1 ARG 96 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2d00D1 ARG 96 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 2d00D1 ARG 96 HB3 0.01 0.12 0.09 -0.04 1.80 1.98 2d00D1 ARG 96 HG2 0.01 -0.06 0.04 -0.04 1.67 1.63 2d00D1 ARG 96 HG3 0.01 0.10 0.16 -0.04 1.67 1.90 2d00D1 ARG 96 HD2 0.02 -0.05 0.05 -0.04 3.22 3.19 2d00D1 ARG 96 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 2d00D1 GLU 97 H -0.04 0.39 -0.45 -0.55 8.60 7.95 2d00D1 GLU 97 HA -0.03 0.08 0.59 -0.75 4.29 4.16 2d00D1 GLU 97 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 2d00D1 GLU 97 HB3 -0.11 0.03 0.14 -0.04 1.99 2.02 2d00D1 GLU 97 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.19 2d00D1 GLU 97 HG3 -0.08 -0.01 -0.13 -0.04 2.34 2.08 2d00D1 LEU 98 H -0.22 0.78 0.22 -0.55 8.37 8.60 2d00D1 LEU 98 HA -0.16 -0.03 0.47 -0.75 4.35 3.87 2d00D1 LEU 98 HB2 -0.43 -0.00 0.16 -0.04 1.64 1.32 2d00D1 LEU 98 HB3 -0.15 0.10 0.23 -0.04 1.64 1.78 2d00D1 LEU 98 HG -0.07 0.04 -0.24 -0.04 1.64 1.33 2d00D1 LEU 98 HD13 -0.11 -0.03 0.02 -0.04 0.93 0.77 2d00D1 LEU 98 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2d00D1 VAL 99 H -0.05 0.75 -0.15 -0.55 8.24 8.25 2d00D1 VAL 99 HA -0.01 -0.03 0.40 -0.75 4.13 3.73 2d00D1 VAL 99 HB -0.00 0.08 0.08 -0.04 2.12 2.23 2d00D1 VAL 99 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 2d00D1 VAL 99 HG23 -0.00 0.00 -0.00 -0.04 0.95 0.90 2d00D1 ARG 100 H -0.01 0.30 -0.36 -0.55 8.46 7.83 2d00D1 ARG 100 HA 0.04 0.36 0.50 -0.75 4.34 4.48 2d00D1 ARG 100 HB2 0.01 0.18 0.29 -0.04 1.90 2.33 2d00D1 ARG 100 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.83 2d00D1 ARG 100 HG2 0.00 -0.05 -0.19 -0.04 1.67 1.39 2d00D1 ARG 100 HG3 0.03 -0.05 -0.26 -0.04 1.67 1.35 2d00D1 ARG 100 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2d00D1 ARG 100 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.06 2d00D1 LYS 101 H -0.04 0.50 -0.12 -0.55 8.42 8.21 2d00D1 LYS 101 HA -0.03 0.01 0.45 -0.75 4.32 4.00 2d00D1 LYS 101 HB2 -0.06 0.08 0.19 -0.04 1.87 2.04 2d00D1 LYS 101 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 2d00D1 LYS 101 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.33 2d00D1 LYS 101 HG3 -0.06 0.05 -0.04 -0.04 1.46 1.37 2d00D1 LYS 101 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.47 2d00D1 LYS 101 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 2d00D1 LYS 101 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.83 2d00D1 LYS 101 HE3 -0.07 0.01 -0.10 -0.04 2.99 2.78 2d00D1 THR 102 H -0.02 0.55 -0.08 -0.55 8.28 8.18 2d00D1 THR 102 HA -0.01 -0.01 0.27 -0.75 4.39 3.88 2d00D1 THR 102 HB 0.00 -0.00 0.19 -0.04 4.32 4.47 2d00D1 THR 102 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.17 2d00D1 ILE 103 H 0.03 0.66 0.12 -0.55 8.25 8.52 2d00D1 ILE 103 HA 0.06 0.04 0.15 -0.75 4.18 3.69 2d00D1 ILE 103 HB 0.06 -0.06 0.09 -0.04 1.89 1.94 2d00D1 ILE 103 HG12 0.32 0.00 0.07 -0.04 1.49 1.84 2d00D1 ILE 103 HG13 0.10 -0.01 0.02 -0.04 1.21 1.29 2d00D1 ILE 103 HG23 0.17 0.14 -0.06 -0.04 0.93 1.14 2d00D1 ILE 103 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2d00D1 GLY 104 H 0.01 0.26 -0.58 -0.55 8.43 7.58 2d00D1 GLY 104 HA2 -0.06 0.10 0.27 -0.51 4.01 3.81 2d00D1 GLY 104 HA3 -0.11 0.01 0.49 -0.51 4.01 3.89 2d00D1 PHE 105 H 0.12 0.17 -0.16 -0.55 8.34 7.91 2d00D1 PHE 105 HA -0.01 0.10 0.77 -0.75 4.62 4.72 2d00D1 PHE 105 HB2 -0.01 -0.06 -0.16 -0.04 3.15 2.88 2d00D1 PHE 105 HB3 -0.01 0.19 -0.14 -0.04 3.06 3.06 2d00D1 PHE 105 HD2 -0.01 0.03 -0.00 -0.04 7.28 7.25 2d00D1 PHE 105 HE2 -0.01 -0.04 0.01 -0.04 7.38 7.30 2d00D1 PHE 105 HZ -0.01 -0.05 0.00 -0.04 7.32 7.23 2d00D1 ASP 106 H 0.17 0.09 0.13 -0.55 8.40 8.24 2d00D1 ASP 106 HA 0.06 0.16 0.81 -0.75 4.63 4.90 2d00D1 ASP 106 HB2 0.05 0.01 0.11 -0.04 2.71 2.83 2d00D1 ASP 106 HB3 0.07 -0.02 0.01 -0.04 2.70 2.71 2d00D1 ILE 107 H 0.03 0.25 0.16 -0.55 8.25 8.14 2d00D1 ILE 107 HA 0.00 0.13 0.52 -0.75 4.18 4.08 2d00D1 ILE 107 HB -0.00 0.13 -0.15 -0.04 1.89 1.83 2d00D1 ILE 107 HG12 -0.01 -0.05 -0.32 -0.04 1.49 1.07 2d00D1 ILE 107 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.15 2d00D1 ILE 107 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 2d00D1 ILE 107 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 2d00D1 LYS 108 H -0.01 0.24 0.04 -0.55 8.42 8.14 2d00D1 LYS 108 HA 0.01 0.13 0.78 -0.75 4.32 4.48 2d00D1 LYS 108 HB2 -0.00 0.02 0.17 -0.04 1.87 2.01 2d00D1 LYS 108 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 2d00D1 LYS 108 HG2 0.01 0.03 -0.29 -0.04 1.46 1.17 2d00D1 LYS 108 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 2d00D1 LYS 108 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2d00D1 LYS 108 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2d00D1 LYS 108 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 2d00D1 LYS 108 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 2d00D1 LEU 109 H 0.01 0.25 0.02 -0.55 8.37 8.10 2d00D1 LEU 109 HA 0.00 0.26 0.60 -0.75 4.35 4.46 2d00D1 LEU 109 HB2 0.02 0.01 0.02 -0.04 1.64 1.63 2d00D1 LEU 109 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 2d00D1 LEU 109 HG 0.01 -0.07 -0.43 -0.04 1.64 1.10 2d00D1 LEU 109 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 2d00D1 LEU 109 HD23 0.00 0.04 -0.08 -0.04 0.89 0.81