============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 19 0.900 5.548 39.351 25.260 -99.200 -91.000 PHE 35 1.000 1.558 35.001 24.894 -99.200 -91.000 HIS 39 0.900 -0.259 34.859 31.131 -99.200 -91.000 PHE 40 1.000 -8.632 34.897 32.863 -99.200 -91.000 PHE 41 1.000 -10.160 30.462 27.994 -99.200 -91.000 HIS 44 0.900 -7.479 31.834 36.196 -99.200 -91.000 TYR 49 0.840 -12.729 32.117 33.823 -99.200 -91.000 HIS 57 0.900 -11.286 38.207 34.816 -99.200 -91.000 TRP 59 1.040 -11.019 42.051 23.969 -99.200 -91.000 TRP6 59 1.020 -11.343 39.725 24.290 -99.200 -91.000 TYR 64 0.840 -16.478 51.566 27.597 -99.200 -91.000 HIS 73 0.900 -9.475 38.924 19.226 -99.200 -91.000 HIS 86 0.900 -1.567 20.394 21.746 -99.200 -91.000 TYR 98 0.840 -16.135 30.895 23.480 -99.200 -91.000 PHE 100 1.000 -6.696 25.175 27.649 -99.200 -91.000 PHE 104 1.000 -12.340 12.864 28.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z33A10 MET 1 HA 0.00 -0.07 0.14 -0.75 4.52 3.84 2z33A10 MET 1 HB2 -0.00 -0.18 0.10 -0.04 2.15 2.03 2z33A10 MET 1 HB3 -0.00 0.00 0.05 -0.04 2.03 2.04 2z33A10 MET 1 HG2 0.00 0.18 -0.22 -0.04 2.63 2.56 2z33A10 MET 1 HG3 -0.00 -0.09 -0.04 -0.04 2.56 2.38 2z33A10 MET 1 HE3 0.00 0.05 -0.12 -0.04 2.10 1.99 2z33A10 ALA 2 H -0.00 0.00 0.09 -0.55 8.40 7.95 2z33A10 ALA 2 HA 0.00 0.15 0.58 -0.75 4.34 4.31 2z33A10 ALA 2 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2z33A10 VAL 3 H -0.01 -0.04 -0.01 -0.55 8.24 7.64 2z33A10 VAL 3 HA -0.01 0.03 0.41 -0.75 4.13 3.81 2z33A10 VAL 3 HB -0.02 -0.15 0.07 -0.04 2.12 1.98 2z33A10 VAL 3 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 2z33A10 VAL 3 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 2z33A10 GLU 4 H -0.01 -0.01 0.15 -0.55 8.60 8.18 2z33A10 GLU 4 HA 0.03 0.20 0.48 -0.75 4.29 4.24 2z33A10 GLU 4 HB2 -0.00 -0.24 0.05 -0.04 2.09 1.86 2z33A10 GLU 4 HB3 0.04 0.11 0.02 -0.04 1.99 2.11 2z33A10 GLU 4 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 2z33A10 GLU 4 HG3 0.05 -0.00 -0.18 -0.04 2.34 2.17 2z33A10 GLU 5 H -0.01 -0.18 -0.12 -0.55 8.60 7.74 2z33A10 GLU 5 HA -0.01 -0.13 0.31 -0.75 4.29 3.71 2z33A10 GLU 5 HB2 -0.00 0.04 -0.19 -0.04 2.09 1.90 2z33A10 GLU 5 HB3 0.00 0.16 0.26 -0.04 1.99 2.37 2z33A10 GLU 5 HG2 -0.01 0.18 -0.04 -0.04 2.34 2.44 2z33A10 GLU 5 HG3 -0.01 -0.12 0.04 -0.04 2.34 2.21 2z33A10 VAL 6 H -0.01 0.03 0.12 -0.55 8.24 7.83 2z33A10 VAL 6 HA -0.03 0.12 0.65 -0.75 4.13 4.12 2z33A10 VAL 6 HB -0.01 -0.00 0.01 -0.04 2.12 2.08 2z33A10 VAL 6 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.63 2z33A10 VAL 6 HG23 -0.01 -0.04 0.04 -0.04 0.95 0.90 2z33A10 ILE 7 H -0.03 0.75 0.39 -0.55 8.25 8.81 2z33A10 ILE 7 HA -0.02 0.12 0.89 -0.75 4.18 4.42 2z33A10 ILE 7 HB -0.04 -0.07 0.18 -0.04 1.89 1.93 2z33A10 ILE 7 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 2z33A10 ILE 7 HG13 -0.03 0.06 -0.08 -0.04 1.21 1.12 2z33A10 ILE 7 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 2z33A10 ILE 7 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 2z33A10 GLU 8 H -0.01 0.25 0.11 -0.55 8.60 8.40 2z33A10 GLU 8 HA -0.02 0.30 1.10 -0.75 4.29 4.91 2z33A10 GLU 8 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2z33A10 GLU 8 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.87 2z33A10 GLU 8 HG2 -0.02 -0.00 -0.23 -0.04 2.34 2.05 2z33A10 GLU 8 HG3 -0.01 -0.01 -0.38 -0.04 2.34 1.90 2z33A10 MET 9 H -0.02 0.79 0.31 -0.55 8.47 9.01 2z33A10 MET 9 HA -0.01 -0.02 0.41 -0.75 4.52 4.15 2z33A10 MET 9 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.15 2z33A10 MET 9 HB3 -0.00 0.16 0.10 -0.04 2.03 2.25 2z33A10 MET 9 HG2 0.04 -0.02 -0.16 -0.04 2.63 2.45 2z33A10 MET 9 HG3 0.05 0.01 -0.12 -0.04 2.56 2.45 2z33A10 MET 9 HE3 0.19 0.01 -0.04 -0.04 2.10 2.21 2z33A10 GLN 10 H -0.02 0.15 0.17 -0.55 8.47 8.22 2z33A10 GLN 10 HA -0.01 0.02 0.41 -0.75 4.36 4.02 2z33A10 GLN 10 HB2 -0.05 -0.05 0.07 -0.04 2.15 2.08 2z33A10 GLN 10 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 2z33A10 GLN 10 HG2 -0.07 0.07 0.13 -0.04 2.40 2.49 2z33A10 GLN 10 HG3 0.05 0.01 0.15 -0.04 2.39 2.55 2z33A10 GLN 10 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2z33A10 GLN 10 HE22 -0.02 -0.04 0.03 -0.04 7.69 7.61 2z33A10 GLY 11 H -0.02 0.05 -0.09 -0.55 8.43 7.82 2z33A10 GLY 11 HA2 -0.02 -0.05 0.29 -0.51 4.01 3.73 2z33A10 GLY 11 HA3 0.03 0.14 0.45 -0.51 4.01 4.13 2z33A10 LEU 12 H -0.12 0.35 -0.55 -0.55 8.37 7.51 2z33A10 LEU 12 HA -0.18 0.20 1.03 -0.75 4.35 4.64 2z33A10 LEU 12 HB2 -0.37 0.04 -0.07 -0.04 1.64 1.21 2z33A10 LEU 12 HB3 -0.07 0.12 0.12 -0.04 1.64 1.76 2z33A10 LEU 12 HG -0.06 -0.02 -0.18 -0.04 1.64 1.34 2z33A10 LEU 12 HD13 -0.11 0.03 -0.07 -0.04 0.93 0.74 2z33A10 LEU 12 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2z33A10 SER 13 H -0.05 0.76 0.34 -0.55 8.46 8.97 2z33A10 SER 13 HA -0.03 0.28 1.11 -0.75 4.49 5.09 2z33A10 SER 13 HB2 -0.01 -0.02 -0.08 -0.04 3.95 3.79 2z33A10 SER 13 HB3 -0.02 -0.04 -0.13 -0.04 3.93 3.70 2z33A10 LEU 14 H -0.03 0.81 0.34 -0.55 8.37 8.95 2z33A10 LEU 14 HA 0.03 0.26 1.07 -0.75 4.35 4.96 2z33A10 LEU 14 HB2 -0.08 -0.01 -0.13 -0.04 1.64 1.38 2z33A10 LEU 14 HB3 -0.09 0.05 0.12 -0.04 1.64 1.68 2z33A10 LEU 14 HG -0.11 0.03 -0.18 -0.04 1.64 1.34 2z33A10 LEU 14 HD13 -0.42 0.02 -0.22 -0.04 0.93 0.27 2z33A10 LEU 14 HD23 -0.36 -0.02 -0.33 -0.04 0.89 0.14 2z33A10 ASP 15 H 0.10 0.74 0.25 -0.55 8.40 8.94 2z33A10 ASP 15 HA -0.01 0.18 0.87 -0.75 4.63 4.92 2z33A10 ASP 15 HB2 0.00 0.08 -0.02 -0.04 2.71 2.73 2z33A10 ASP 15 HB3 0.01 0.00 0.17 -0.04 2.70 2.84 2z33A10 PRO 16 HA 0.35 0.12 0.49 -0.51 4.44 4.89 2z33A10 PRO 16 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 2z33A10 PRO 16 HB3 -0.19 0.07 0.04 -0.04 2.02 1.90 2z33A10 PRO 16 HG2 -0.24 0.19 -0.03 -0.04 2.03 1.90 2z33A10 PRO 16 HG3 -0.76 0.05 -0.05 -0.04 2.03 1.23 2z33A10 PRO 16 HD2 -0.05 -0.01 -0.00 -0.04 3.68 3.57 2z33A10 PRO 16 HD3 -0.10 0.33 0.05 -0.04 3.65 3.89 2z33A10 THR 17 H -0.02 0.07 -0.18 -0.55 8.28 7.60 2z33A10 THR 17 HA -0.07 0.15 0.37 -0.75 4.39 4.08 2z33A10 THR 17 HB -0.06 -0.00 0.03 -0.04 4.32 4.25 2z33A10 THR 17 HG23 -0.06 0.04 -0.01 -0.04 1.22 1.15 2z33A10 SER 18 H -0.09 0.01 -0.25 -0.55 8.46 7.58 2z33A10 SER 18 HA -0.24 0.20 0.69 -0.75 4.49 4.37 2z33A10 SER 18 HB2 -0.07 -0.02 -0.03 -0.04 3.95 3.78 2z33A10 SER 18 HB3 -0.09 0.05 0.07 -0.04 3.93 3.92 2z33A10 HIS 19 H -0.13 0.12 -0.40 -0.55 8.41 7.45 2z33A10 HIS 19 HA -0.82 0.03 0.28 -0.75 4.63 3.37 2z33A10 HIS 19 HB2 -0.31 0.12 0.12 -0.04 3.26 3.15 2z33A10 HIS 19 HB3 -0.71 -0.08 0.16 -0.04 3.20 2.52 2z33A10 HIS 19 HD2 -0.15 -0.03 -0.06 -0.04 6.97 6.68 2z33A10 HIS 19 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.64 2z33A10 ARG 20 H 0.01 0.23 -0.03 -0.55 8.46 8.13 2z33A10 ARG 20 HA -0.01 0.20 0.85 -0.75 4.34 4.63 2z33A10 ARG 20 HB2 -0.04 0.08 -0.25 -0.04 1.90 1.66 2z33A10 ARG 20 HB3 0.01 -0.11 -0.03 -0.04 1.80 1.63 2z33A10 ARG 20 HG2 0.02 0.05 -0.20 -0.04 1.67 1.49 2z33A10 ARG 20 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.67 2z33A10 ARG 20 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 2z33A10 ARG 20 HD3 -0.00 -0.03 -0.14 -0.04 3.22 3.01 2z33A10 VAL 21 H 0.11 0.28 0.19 -0.55 8.24 8.27 2z33A10 VAL 21 HA 0.08 0.26 1.01 -0.75 4.13 4.73 2z33A10 VAL 21 HB 0.09 -0.04 0.03 -0.04 2.12 2.15 2z33A10 VAL 21 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 2z33A10 VAL 21 HG23 0.20 -0.00 -0.18 -0.04 0.95 0.93 2z33A10 MET 22 H 0.01 0.80 0.36 -0.55 8.47 9.09 2z33A10 MET 22 HA 0.02 0.17 0.92 -0.75 4.52 4.88 2z33A10 MET 22 HB2 -0.00 -0.05 -0.03 -0.04 2.15 2.03 2z33A10 MET 22 HB3 0.00 0.09 -0.30 -0.04 2.03 1.79 2z33A10 MET 22 HG2 0.01 0.01 -0.25 -0.04 2.63 2.35 2z33A10 MET 22 HG3 0.01 -0.07 -0.37 -0.04 2.56 2.09 2z33A10 MET 22 HE3 0.00 -0.00 -0.34 -0.04 2.10 1.72 2z33A10 ALA 23 H 0.02 0.72 0.17 -0.55 8.40 8.76 2z33A10 ALA 23 HA -0.07 0.22 0.93 -0.75 4.34 4.68 2z33A10 ALA 23 HB3 0.08 0.00 0.09 -0.04 1.41 1.54 2z33A10 GLY 24 H -0.01 0.38 0.13 -0.55 8.43 8.39 2z33A10 GLY 24 HA2 0.01 0.02 0.32 -0.51 4.01 3.86 2z33A10 GLY 24 HA3 0.03 0.02 0.69 -0.51 4.01 4.25 2z33A10 GLU 25 H 0.02 0.16 0.17 -0.55 8.60 8.40 2z33A10 GLU 25 HA 0.00 0.15 0.65 -0.75 4.29 4.35 2z33A10 GLU 25 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 2z33A10 GLU 25 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2z33A10 GLU 25 HG2 0.01 -0.03 0.06 -0.04 2.34 2.35 2z33A10 GLU 25 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 2z33A10 GLU 26 H 0.02 0.31 -0.34 -0.55 8.60 8.05 2z33A10 GLU 26 HA 0.01 0.17 0.74 -0.75 4.29 4.46 2z33A10 GLU 26 HB2 0.02 -0.10 0.02 -0.04 2.09 1.98 2z33A10 GLU 26 HB3 0.03 0.10 0.16 -0.04 1.99 2.24 2z33A10 GLU 26 HG2 0.02 0.20 -0.11 -0.04 2.34 2.41 2z33A10 GLU 26 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2z33A10 PRO 27 HA 0.02 0.12 0.79 -0.51 4.44 4.86 2z33A10 PRO 27 HB2 0.01 0.08 0.04 -0.04 2.28 2.37 2z33A10 PRO 27 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 2z33A10 PRO 27 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 2z33A10 PRO 27 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2z33A10 PRO 27 HD2 0.01 0.06 0.28 -0.04 3.68 3.99 2z33A10 PRO 27 HD3 0.01 0.20 0.15 -0.04 3.65 3.97 2z33A10 LEU 28 H 0.03 0.71 0.40 -0.55 8.37 8.96 2z33A10 LEU 28 HA 0.03 0.14 0.80 -0.75 4.35 4.56 2z33A10 LEU 28 HB2 0.05 -0.06 -0.07 -0.04 1.64 1.51 2z33A10 LEU 28 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 2z33A10 LEU 28 HG 0.03 -0.03 -0.20 -0.04 1.64 1.40 2z33A10 LEU 28 HD13 0.04 0.00 -0.23 -0.04 0.93 0.71 2z33A10 LEU 28 HD23 0.05 0.05 -0.12 -0.04 0.89 0.83 2z33A10 GLU 29 H 0.03 0.21 0.18 -0.55 8.60 8.48 2z33A10 GLU 29 HA 0.02 0.16 0.94 -0.75 4.29 4.66 2z33A10 GLU 29 HB2 0.01 0.04 -0.05 -0.04 2.09 2.06 2z33A10 GLU 29 HB3 0.02 -0.01 0.14 -0.04 1.99 2.09 2z33A10 GLU 29 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 2z33A10 GLU 29 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.09 2z33A10 MET 30 H 0.03 0.41 0.24 -0.55 8.47 8.60 2z33A10 MET 30 HA 0.03 0.08 0.47 -0.75 4.52 4.35 2z33A10 MET 30 HB2 0.05 -0.14 0.08 -0.04 2.15 2.10 2z33A10 MET 30 HB3 0.05 0.15 -0.16 -0.04 2.03 2.02 2z33A10 MET 30 HG2 0.10 0.01 -0.21 -0.04 2.63 2.49 2z33A10 MET 30 HG3 0.12 0.08 -0.26 -0.04 2.56 2.46 2z33A10 MET 30 HE3 0.05 0.02 -0.21 -0.04 2.10 1.91 2z33A10 GLY 31 H 0.05 0.06 0.13 -0.55 8.43 8.12 2z33A10 GLY 31 HA2 0.00 0.27 0.81 -0.51 4.01 4.58 2z33A10 GLY 31 HA3 0.03 -0.02 0.37 -0.51 4.01 3.88 2z33A10 PRO 32 HA -0.03 0.15 0.34 -0.51 4.44 4.40 2z33A10 PRO 32 HB2 -0.10 0.01 0.07 -0.04 2.28 2.22 2z33A10 PRO 32 HB3 -0.14 0.11 0.10 -0.04 2.02 2.05 2z33A10 PRO 32 HG2 -0.07 0.07 0.11 -0.04 2.03 2.09 2z33A10 PRO 32 HG3 -0.11 0.13 0.10 -0.04 2.03 2.11 2z33A10 PRO 32 HD2 -0.03 0.07 0.25 -0.04 3.68 3.94 2z33A10 PRO 32 HD3 -0.04 0.22 0.26 -0.04 3.65 4.06 2z33A10 THR 33 H -0.10 0.13 -0.08 -0.55 8.28 7.69 2z33A10 THR 33 HA -0.38 0.17 0.49 -0.75 4.39 3.92 2z33A10 THR 33 HB -0.35 -0.05 0.04 -0.04 4.32 3.92 2z33A10 THR 33 HG23 -1.31 0.03 -0.09 -0.04 1.22 -0.20 2z33A10 GLU 34 H -0.04 0.05 -0.26 -0.55 8.60 7.80 2z33A10 GLU 34 HA -0.07 0.07 0.47 -0.75 4.29 4.01 2z33A10 GLU 34 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 2z33A10 GLU 34 HB3 0.03 0.07 -0.03 -0.04 1.99 2.01 2z33A10 GLU 34 HG2 0.07 0.04 -0.05 -0.04 2.34 2.36 2z33A10 GLU 34 HG3 0.13 0.06 0.05 -0.04 2.34 2.54 2z33A10 PHE 35 H 0.10 0.50 -0.19 -0.55 8.34 8.20 2z33A10 PHE 35 HA -0.04 0.03 0.32 -0.75 4.62 4.17 2z33A10 PHE 35 HB2 -0.06 0.05 -0.05 -0.04 3.15 3.05 2z33A10 PHE 35 HB3 -0.10 0.10 0.11 -0.04 3.06 3.13 2z33A10 PHE 35 HD2 -0.05 0.02 -0.20 -0.04 7.28 7.00 2z33A10 PHE 35 HE2 -0.03 0.00 -0.33 -0.04 7.38 6.98 2z33A10 PHE 35 HZ -0.07 -0.00 -0.41 -0.04 7.32 6.80 2z33A10 LYS 36 H 0.00 0.62 -0.09 -0.55 8.42 8.40 2z33A10 LYS 36 HA -0.02 0.03 0.39 -0.75 4.32 3.96 2z33A10 LYS 36 HB2 -0.06 0.06 0.14 -0.04 1.87 1.97 2z33A10 LYS 36 HB3 -0.25 0.02 0.14 -0.04 1.79 1.67 2z33A10 LYS 36 HG2 -0.16 -0.02 -0.06 -0.04 1.46 1.19 2z33A10 LYS 36 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2z33A10 LYS 36 HD2 -0.12 -0.08 0.02 -0.04 1.69 1.47 2z33A10 LYS 36 HD3 -0.25 0.12 0.07 -0.04 1.68 1.58 2z33A10 LYS 36 HE2 -0.10 0.00 0.03 -0.04 2.99 2.87 2z33A10 LYS 36 HE3 -0.12 0.08 0.06 -0.04 2.99 2.97 2z33A10 LEU 37 H -0.22 0.50 -0.19 -0.55 8.37 7.91 2z33A10 LEU 37 HA -0.19 0.02 0.44 -0.75 4.35 3.88 2z33A10 LEU 37 HB2 -0.30 0.03 0.08 -0.04 1.64 1.40 2z33A10 LEU 37 HB3 -0.10 0.08 0.12 -0.04 1.64 1.71 2z33A10 LEU 37 HG 0.24 0.02 -0.21 -0.04 1.64 1.65 2z33A10 LEU 37 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.76 2z33A10 LEU 37 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.87 2z33A10 LEU 38 H -0.11 0.58 -0.19 -0.55 8.37 8.10 2z33A10 LEU 38 HA -0.04 -0.00 0.42 -0.75 4.35 3.97 2z33A10 LEU 38 HB2 -0.12 0.02 0.04 -0.04 1.64 1.54 2z33A10 LEU 38 HB3 -0.27 0.08 0.07 -0.04 1.64 1.48 2z33A10 LEU 38 HG -0.22 -0.00 -0.21 -0.04 1.64 1.17 2z33A10 LEU 38 HD13 -0.34 -0.01 -0.05 -0.04 0.93 0.48 2z33A10 LEU 38 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 2z33A10 HIS 39 H -0.23 0.64 -0.15 -0.55 8.41 8.11 2z33A10 HIS 39 HA -0.24 -0.01 0.37 -0.75 4.63 4.00 2z33A10 HIS 39 HB2 -0.49 -0.00 0.03 -0.04 3.26 2.77 2z33A10 HIS 39 HB3 -0.19 0.12 0.13 -0.04 3.20 3.22 2z33A10 HIS 39 HD2 -0.12 -0.02 -0.01 -0.04 6.97 6.77 2z33A10 HIS 39 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 2z33A10 PHE 40 H -0.02 0.52 -0.21 -0.55 8.34 8.07 2z33A10 PHE 40 HA -0.24 0.03 0.36 -0.75 4.62 4.02 2z33A10 PHE 40 HB2 -0.28 0.06 0.06 -0.04 3.15 2.94 2z33A10 PHE 40 HB3 -0.41 0.06 0.11 -0.04 3.06 2.78 2z33A10 PHE 40 HD2 -0.55 0.01 -0.12 -0.04 7.28 6.59 2z33A10 PHE 40 HE2 -1.15 -0.03 -0.09 -0.04 7.38 6.07 2z33A10 PHE 40 HZ -1.13 -0.04 -0.07 -0.04 7.32 6.04 2z33A10 PHE 41 H -0.05 0.56 -0.12 -0.55 8.34 8.18 2z33A10 PHE 41 HA -0.06 0.08 0.42 -0.75 4.62 4.30 2z33A10 PHE 41 HB2 -0.33 0.07 0.11 -0.04 3.15 2.96 2z33A10 PHE 41 HB3 -0.45 -0.06 -0.09 -0.04 3.06 2.42 2z33A10 PHE 41 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 2z33A10 PHE 41 HE2 0.19 -0.02 -0.13 -0.04 7.38 7.38 2z33A10 PHE 41 HZ 0.27 -0.09 -0.15 -0.04 7.32 7.31 2z33A10 MET 42 H -0.08 0.72 -0.13 -0.55 8.47 8.43 2z33A10 MET 42 HA 0.18 0.00 0.32 -0.75 4.52 4.27 2z33A10 MET 42 HB2 -0.05 0.07 0.04 -0.04 2.15 2.18 2z33A10 MET 42 HB3 0.01 -0.07 -0.01 -0.04 2.03 1.93 2z33A10 MET 42 HG2 0.04 -0.03 -0.08 -0.04 2.63 2.52 2z33A10 MET 42 HG3 -0.26 0.10 -0.04 -0.04 2.56 2.32 2z33A10 MET 42 HE3 0.02 0.01 -0.13 -0.04 2.10 1.96 2z33A10 THR 43 H -0.18 0.40 -0.38 -0.55 8.28 7.58 2z33A10 THR 43 HA -0.17 0.10 0.80 -0.75 4.39 4.37 2z33A10 THR 43 HB -0.13 -0.02 0.03 -0.04 4.32 4.15 2z33A10 THR 43 HG23 -0.62 0.01 -0.02 -0.04 1.22 0.55 2z33A10 HIS 44 H -0.12 0.28 -0.59 -0.55 8.41 7.44 2z33A10 HIS 44 HA -0.02 0.08 0.50 -0.75 4.63 4.43 2z33A10 HIS 44 HB2 -0.34 0.01 0.12 -0.04 3.26 3.01 2z33A10 HIS 44 HB3 0.11 -0.11 0.09 -0.04 3.20 3.24 2z33A10 HIS 44 HD2 -2.00 0.10 -0.06 -0.04 6.97 4.97 2z33A10 HIS 44 HE1 -0.13 -0.08 -0.01 -0.04 7.75 7.49 2z33A10 PRO 45 HA 0.27 0.08 0.56 -0.51 4.44 4.84 2z33A10 PRO 45 HB2 0.00 -0.14 -0.06 -0.04 2.28 2.04 2z33A10 PRO 45 HB3 0.15 0.07 -0.06 -0.04 2.02 2.13 2z33A10 PRO 45 HG2 0.04 -0.03 -0.03 -0.04 2.03 1.97 2z33A10 PRO 45 HG3 0.04 0.04 -0.03 -0.04 2.03 2.03 2z33A10 PRO 45 HD2 0.03 0.10 -0.10 -0.04 3.68 3.66 2z33A10 PRO 45 HD3 0.05 0.23 -0.22 -0.04 3.65 3.67 2z33A10 GLU 46 H 0.09 0.79 0.41 -0.55 8.60 9.34 2z33A10 GLU 46 HA 0.06 -0.02 0.37 -0.75 4.29 3.94 2z33A10 GLU 46 HB2 0.03 0.16 -0.02 -0.04 2.09 2.23 2z33A10 GLU 46 HB3 0.03 -0.04 0.19 -0.04 1.99 2.12 2z33A10 GLU 46 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.32 2z33A10 GLU 46 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.19 2z33A10 ARG 47 H 0.18 0.24 0.03 -0.55 8.46 8.35 2z33A10 ARG 47 HA 0.02 0.01 0.48 -0.75 4.34 4.09 2z33A10 ARG 47 HB2 0.03 0.11 -0.10 -0.04 1.90 1.90 2z33A10 ARG 47 HB3 0.14 0.10 -0.14 -0.04 1.80 1.86 2z33A10 ARG 47 HG2 -0.59 0.07 -0.26 -0.04 1.67 0.85 2z33A10 ARG 47 HG3 -0.17 -0.10 0.06 -0.04 1.67 1.43 2z33A10 ARG 47 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 2z33A10 ARG 47 HD3 -0.08 0.04 -0.07 -0.04 3.22 3.07 2z33A10 VAL 48 H -0.04 0.12 0.10 -0.55 8.24 7.86 2z33A10 VAL 48 HA 0.16 0.23 0.74 -0.75 4.13 4.50 2z33A10 VAL 48 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 2z33A10 VAL 48 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 2z33A10 VAL 48 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 2z33A10 TYR 49 H 0.35 0.68 0.32 -0.55 8.29 9.09 2z33A10 TYR 49 HA 0.13 0.03 0.76 -0.75 4.56 4.73 2z33A10 TYR 49 HB2 0.29 0.04 0.09 -0.04 3.06 3.43 2z33A10 TYR 49 HB3 0.18 -0.07 -0.02 -0.04 2.98 3.04 2z33A10 TYR 49 HD2 0.27 -0.03 -0.09 -0.04 7.15 7.26 2z33A10 TYR 49 HE2 0.06 0.08 -0.07 -0.04 6.85 6.89 2z33A10 SER 50 H 0.14 0.15 0.09 -0.55 8.46 8.30 2z33A10 SER 50 HA 0.07 0.20 0.48 -0.75 4.49 4.49 2z33A10 SER 50 HB2 0.02 0.08 0.22 -0.04 3.95 4.24 2z33A10 SER 50 HB3 0.04 0.10 0.11 -0.04 3.93 4.14 2z33A10 ARG 51 H 0.03 0.61 0.40 -0.55 8.46 8.95 2z33A10 ARG 51 HA 0.12 0.09 0.55 -0.75 4.34 4.35 2z33A10 ARG 51 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 2z33A10 ARG 51 HB3 -0.02 0.01 0.13 -0.04 1.80 1.88 2z33A10 ARG 51 HG2 0.25 -0.00 0.07 -0.04 1.67 1.95 2z33A10 ARG 51 HG3 -0.00 0.14 0.15 -0.04 1.67 1.92 2z33A10 ARG 51 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2z33A10 ARG 51 HD3 0.08 0.08 0.03 -0.04 3.22 3.37 2z33A10 GLU 52 H -0.00 0.12 -0.09 -0.55 8.60 8.07 2z33A10 GLU 52 HA -0.07 0.11 0.45 -0.75 4.29 4.03 2z33A10 GLU 52 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 2z33A10 GLU 52 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 2z33A10 GLU 52 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 2z33A10 GLU 52 HG3 -0.02 -0.08 0.10 -0.04 2.34 2.29 2z33A10 GLN 53 H 0.06 0.06 -0.24 -0.55 8.47 7.80 2z33A10 GLN 53 HA -0.06 0.09 0.48 -0.75 4.36 4.11 2z33A10 GLN 53 HB2 0.28 0.02 0.13 -0.04 2.15 2.54 2z33A10 GLN 53 HB3 0.41 0.09 0.01 -0.04 2.02 2.49 2z33A10 GLN 53 HG2 0.11 0.07 0.04 -0.04 2.40 2.58 2z33A10 GLN 53 HG3 0.08 -0.10 0.06 -0.04 2.39 2.38 2z33A10 GLN 53 HE21 0.24 0.03 0.03 -0.04 6.97 7.22 2z33A10 GLN 53 HE22 -0.06 0.13 0.07 -0.04 7.69 7.79 2z33A10 LEU 54 H 0.10 0.52 -0.16 -0.55 8.37 8.28 2z33A10 LEU 54 HA -0.12 0.07 0.41 -0.75 4.35 3.96 2z33A10 LEU 54 HB2 0.13 0.03 0.14 -0.04 1.64 1.89 2z33A10 LEU 54 HB3 0.24 -0.03 -0.00 -0.04 1.64 1.81 2z33A10 LEU 54 HG 0.23 0.12 -0.10 -0.04 1.64 1.86 2z33A10 LEU 54 HD13 0.47 -0.02 -0.08 -0.04 0.93 1.26 2z33A10 LEU 54 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.54 2z33A10 LEU 55 H -0.08 0.65 -0.10 -0.55 8.37 8.29 2z33A10 LEU 55 HA -0.05 -0.07 0.48 -0.75 4.35 3.95 2z33A10 LEU 55 HB2 -0.16 0.07 0.18 -0.04 1.64 1.69 2z33A10 LEU 55 HB3 -0.22 0.08 -0.01 -0.04 1.64 1.44 2z33A10 LEU 55 HG -0.48 0.05 0.04 -0.04 1.64 1.21 2z33A10 LEU 55 HD13 -0.23 -0.02 -0.19 -0.04 0.93 0.45 2z33A10 LEU 55 HD23 -1.27 -0.02 -0.07 -0.04 0.89 -0.52 2z33A10 ASN 56 H -0.12 0.51 -0.13 -0.55 8.53 8.25 2z33A10 ASN 56 HA -0.11 0.07 0.06 -0.75 4.76 4.04 2z33A10 ASN 56 HB2 -0.32 0.05 0.16 -0.04 2.88 2.72 2z33A10 ASN 56 HB3 -0.25 -0.05 -0.02 -0.04 2.79 2.43 2z33A10 ASN 56 HD21 -0.12 -0.06 -0.05 -0.04 7.03 6.76 2z33A10 ASN 56 HD22 -0.07 -0.06 -0.03 -0.04 7.74 7.54 2z33A10 HIS 57 H -0.31 0.62 -0.10 -0.55 8.41 8.07 2z33A10 HIS 57 HA -0.21 0.04 0.50 -0.75 4.63 4.21 2z33A10 HIS 57 HB2 -0.93 0.00 0.07 -0.04 3.26 2.36 2z33A10 HIS 57 HB3 -1.07 -0.01 -0.03 -0.04 3.20 2.06 2z33A10 HIS 57 HD2 -0.16 -0.09 -0.16 -0.04 6.97 6.51 2z33A10 HIS 57 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.70 2z33A10 VAL 58 H -0.01 0.59 -0.02 -0.55 8.24 8.25 2z33A10 VAL 58 HA -0.22 0.15 0.53 -0.75 4.13 3.83 2z33A10 VAL 58 HB -0.03 0.07 0.07 -0.04 2.12 2.19 2z33A10 VAL 58 HG13 -0.66 -0.04 -0.14 -0.04 0.97 0.08 2z33A10 VAL 58 HG23 -0.40 -0.01 -0.12 -0.04 0.95 0.38 2z33A10 TRP 59 H 0.43 0.29 0.13 -0.55 7.97 8.27 2z33A10 TRP 59 HA -0.11 0.06 0.72 -0.75 4.62 4.54 2z33A10 TRP 59 HB2 -0.10 0.18 0.21 -0.04 3.23 3.48 2z33A10 TRP 59 HB3 -0.09 -0.09 0.01 -0.04 3.23 3.02 2z33A10 TRP 59 HD1 -0.05 -0.02 -0.01 -0.04 7.22 7.10 2z33A10 TRP 59 HE1 -0.00 -0.05 -0.07 -0.04 10.20 10.04 2z33A10 TRP 59 HE3 -0.14 0.19 -0.00 -0.04 7.59 7.59 2z33A10 TRP 59 HZ2 -0.02 0.03 -0.22 -0.04 7.44 7.18 2z33A10 TRP 59 HZ3 -0.10 0.01 -0.22 -0.04 7.13 6.78 2z33A10 TRP 59 HH2 -0.03 -0.01 -0.07 -0.04 7.19 7.03 2z33A10 GLY 60 H 0.10 0.52 0.05 -0.55 8.43 8.55 2z33A10 GLY 60 HA2 -0.03 0.19 0.30 -0.51 4.01 3.96 2z33A10 GLY 60 HA3 -0.03 0.06 0.72 -0.51 4.01 4.25 2z33A10 THR 61 H -0.06 0.16 0.18 -0.55 8.28 8.01 2z33A10 THR 61 HA -0.08 0.14 0.59 -0.75 4.39 4.29 2z33A10 THR 61 HB -0.04 0.00 0.10 -0.04 4.32 4.34 2z33A10 THR 61 HG23 -0.08 0.03 0.04 -0.04 1.22 1.18 2z33A10 ASN 62 H -0.12 0.06 -0.10 -0.55 8.53 7.82 2z33A10 ASN 62 HA -0.27 0.18 0.66 -0.75 4.76 4.59 2z33A10 ASN 62 HB2 -0.13 0.01 0.04 -0.04 2.88 2.76 2z33A10 ASN 62 HB3 -0.13 0.00 0.15 -0.04 2.79 2.77 2z33A10 ASN 62 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.92 2z33A10 ASN 62 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 2z33A10 VAL 63 H -0.29 0.32 -0.69 -0.55 8.24 7.04 2z33A10 VAL 63 HA -0.46 0.08 0.79 -0.75 4.13 3.78 2z33A10 VAL 63 HB -0.06 0.21 -0.17 -0.04 2.12 2.07 2z33A10 VAL 63 HG13 0.03 -0.04 -0.07 -0.04 0.97 0.85 2z33A10 VAL 63 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.66 2z33A10 TYR 64 H -0.07 0.15 0.08 -0.55 8.29 7.90 2z33A10 TYR 64 HA -0.04 0.24 0.39 -0.75 4.56 4.39 2z33A10 TYR 64 HB2 -0.01 -0.02 -0.02 -0.04 3.06 2.96 2z33A10 TYR 64 HB3 -0.02 0.00 0.06 -0.04 2.98 2.98 2z33A10 TYR 64 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.96 2z33A10 TYR 64 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2z33A10 VAL 65 H -0.01 0.04 -0.03 -0.55 8.24 7.68 2z33A10 VAL 65 HA 0.00 0.00 0.45 -0.75 4.13 3.82 2z33A10 VAL 65 HB -0.09 -0.06 0.08 -0.04 2.12 2.02 2z33A10 VAL 65 HG13 0.03 -0.00 0.04 -0.04 0.97 0.99 2z33A10 VAL 65 HG23 -0.36 0.03 -0.14 -0.04 0.95 0.43 2z33A10 GLU 66 H -0.03 0.06 0.16 -0.55 8.60 8.24 2z33A10 GLU 66 HA -0.04 0.16 0.61 -0.75 4.29 4.27 2z33A10 GLU 66 HB2 -0.03 -0.09 0.06 -0.04 2.09 1.99 2z33A10 GLU 66 HB3 -0.03 -0.08 0.14 -0.04 1.99 1.98 2z33A10 GLU 66 HG2 -0.01 0.09 0.09 -0.04 2.34 2.47 2z33A10 GLU 66 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 2z33A10 ASP 67 H -0.05 0.21 0.16 -0.55 8.40 8.17 2z33A10 ASP 67 HA -0.13 0.15 0.39 -0.75 4.63 4.29 2z33A10 ASP 67 HB2 -0.03 0.01 0.10 -0.04 2.71 2.75 2z33A10 ASP 67 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.70 2z33A10 ARG 68 H -0.03 0.10 -0.27 -0.55 8.46 7.71 2z33A10 ARG 68 HA 0.03 0.05 0.22 -0.75 4.34 3.89 2z33A10 ARG 68 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 2z33A10 ARG 68 HB3 0.02 0.05 0.04 -0.04 1.80 1.87 2z33A10 ARG 68 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 2z33A10 ARG 68 HG3 0.01 0.08 0.02 -0.04 1.67 1.73 2z33A10 ARG 68 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 2z33A10 ARG 68 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 2z33A10 THR 69 H -0.04 0.28 -0.34 -0.55 8.28 7.63 2z33A10 THR 69 HA 0.07 0.07 0.60 -0.75 4.39 4.37 2z33A10 THR 69 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 2z33A10 THR 69 HG23 -0.15 0.08 -0.07 -0.04 1.22 1.04 2z33A10 VAL 70 H -0.07 0.39 -0.27 -0.55 8.24 7.75 2z33A10 VAL 70 HA 0.34 0.08 0.53 -0.75 4.13 4.32 2z33A10 VAL 70 HB 0.10 0.06 0.16 -0.04 2.12 2.40 2z33A10 VAL 70 HG13 0.29 -0.00 -0.05 -0.04 0.97 1.17 2z33A10 VAL 70 HG23 -0.53 0.02 0.04 -0.04 0.95 0.44 2z33A10 ASP 71 H 0.13 0.18 -0.10 -0.55 8.40 8.07 2z33A10 ASP 71 HA 0.18 0.06 0.31 -0.75 4.63 4.43 2z33A10 ASP 71 HB2 0.09 0.11 0.13 -0.04 2.71 2.99 2z33A10 ASP 71 HB3 0.13 0.03 0.01 -0.04 2.70 2.82 2z33A10 VAL 72 H 0.08 0.48 -0.13 -0.55 8.24 8.12 2z33A10 VAL 72 HA 0.02 0.05 0.49 -0.75 4.13 3.93 2z33A10 VAL 72 HB -0.02 0.03 0.16 -0.04 2.12 2.25 2z33A10 VAL 72 HG13 -0.09 -0.00 -0.06 -0.04 0.97 0.77 2z33A10 VAL 72 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 2z33A10 HIS 73 H 0.21 0.54 -0.16 -0.55 8.41 8.45 2z33A10 HIS 73 HA 0.07 -0.02 0.50 -0.75 4.63 4.43 2z33A10 HIS 73 HB2 0.32 0.14 0.14 -0.04 3.26 3.83 2z33A10 HIS 73 HB3 0.09 -0.06 -0.04 -0.04 3.20 3.15 2z33A10 HIS 73 HD2 0.60 0.11 -0.07 -0.04 6.97 7.56 2z33A10 HIS 73 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 2z33A10 ILE 74 H 0.11 0.62 -0.13 -0.55 8.25 8.30 2z33A10 ILE 74 HA -0.02 0.02 0.52 -0.75 4.18 3.94 2z33A10 ILE 74 HB -0.17 0.08 0.13 -0.04 1.89 1.89 2z33A10 ILE 74 HG12 -0.09 0.07 -0.01 -0.04 1.49 1.42 2z33A10 ILE 74 HG13 -1.18 -0.07 -0.10 -0.04 1.21 -0.18 2z33A10 ILE 74 HG23 -0.31 -0.00 -0.14 -0.04 0.93 0.44 2z33A10 ILE 74 HD13 -0.13 0.00 -0.06 -0.04 0.88 0.65 2z33A10 ARG 75 H 0.02 0.50 -0.14 -0.55 8.46 8.29 2z33A10 ARG 75 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2z33A10 ARG 75 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 2z33A10 ARG 75 HB3 0.02 0.14 0.22 -0.04 1.80 2.14 2z33A10 ARG 75 HG2 0.01 0.01 -0.24 -0.04 1.67 1.41 2z33A10 ARG 75 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 2z33A10 ARG 75 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2z33A10 ARG 75 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2z33A10 ARG 76 H 0.03 0.43 -0.15 -0.55 8.46 8.21 2z33A10 ARG 76 HA 0.02 0.03 0.49 -0.75 4.34 4.13 2z33A10 ARG 76 HB2 0.06 0.13 0.20 -0.04 1.90 2.25 2z33A10 ARG 76 HB3 0.04 -0.08 0.05 -0.04 1.80 1.77 2z33A10 ARG 76 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 2z33A10 ARG 76 HG3 -0.01 0.12 0.08 -0.04 1.67 1.83 2z33A10 ARG 76 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.04 2z33A10 ARG 76 HD3 0.02 -0.08 0.03 -0.04 3.22 3.15 2z33A10 LEU 77 H 0.04 0.52 -0.12 -0.55 8.37 8.26 2z33A10 LEU 77 HA 0.02 -0.01 0.47 -0.75 4.35 4.08 2z33A10 LEU 77 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 2z33A10 LEU 77 HB3 -0.00 0.11 0.19 -0.04 1.64 1.89 2z33A10 LEU 77 HG -0.03 0.02 -0.17 -0.04 1.64 1.41 2z33A10 LEU 77 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2z33A10 LEU 77 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2z33A10 ARG 78 H 0.00 0.64 -0.03 -0.55 8.46 8.53 2z33A10 ARG 78 HA 0.02 -0.02 0.49 -0.75 4.34 4.08 2z33A10 ARG 78 HB2 0.01 0.13 0.19 -0.04 1.90 2.19 2z33A10 ARG 78 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 2z33A10 ARG 78 HG2 0.02 0.06 0.07 -0.04 1.67 1.78 2z33A10 ARG 78 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 2z33A10 ARG 78 HD2 0.00 -0.03 -0.16 -0.04 3.22 3.00 2z33A10 ARG 78 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.11 2z33A10 LYS 79 H 0.02 0.51 -0.14 -0.55 8.42 8.26 2z33A10 LYS 79 HA 0.02 -0.02 0.40 -0.75 4.32 3.97 2z33A10 LYS 79 HB2 0.02 0.05 0.16 -0.04 1.87 2.05 2z33A10 LYS 79 HB3 0.02 0.10 0.18 -0.04 1.79 2.05 2z33A10 LYS 79 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 2z33A10 LYS 79 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 2z33A10 LYS 79 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2z33A10 LYS 79 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2z33A10 LYS 79 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2z33A10 LYS 79 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2z33A10 ALA 80 H 0.03 0.42 -0.16 -0.55 8.40 8.14 2z33A10 ALA 80 HA 0.03 0.03 0.60 -0.75 4.34 4.25 2z33A10 ALA 80 HB3 0.03 0.02 0.10 -0.04 1.41 1.53 2z33A10 LEU 81 H 0.04 0.42 -0.15 -0.55 8.37 8.14 2z33A10 LEU 81 HA 0.09 0.10 0.43 -0.75 4.35 4.21 2z33A10 LEU 81 HB2 0.06 0.08 0.02 -0.04 1.64 1.76 2z33A10 LEU 81 HB3 0.13 -0.20 -0.18 -0.04 1.64 1.35 2z33A10 LEU 81 HG 0.03 0.09 -0.06 -0.04 1.64 1.65 2z33A10 LEU 81 HD13 0.02 0.01 -0.19 -0.04 0.93 0.73 2z33A10 LEU 81 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 2z33A10 GLU 82 H 0.03 0.46 -0.19 -0.55 8.60 8.35 2z33A10 GLU 82 HA 0.00 -0.17 0.51 -0.75 4.29 3.89 2z33A10 GLU 82 HB2 0.02 0.14 0.11 -0.04 2.09 2.31 2z33A10 GLU 82 HB3 0.01 0.12 0.13 -0.04 1.99 2.21 2z33A10 GLU 82 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 2z33A10 GLU 82 HG3 0.00 -0.09 0.07 -0.04 2.34 2.28 2z33A10 PRO 83 HA 0.00 0.06 0.44 -0.51 4.44 4.43 2z33A10 PRO 83 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 2z33A10 PRO 83 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 2z33A10 PRO 83 HG2 0.02 0.07 0.10 -0.04 2.03 2.17 2z33A10 PRO 83 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2z33A10 PRO 83 HD2 0.03 0.27 -0.06 -0.04 3.68 3.88 2z33A10 PRO 83 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 2z33A10 GLY 84 H 0.04 0.19 -0.26 -0.55 8.43 7.85 2z33A10 GLY 84 HA2 0.00 0.12 0.69 -0.51 4.01 4.31 2z33A10 GLY 84 HA3 0.10 0.01 0.27 -0.51 4.01 3.89 2z33A10 GLY 85 H -0.07 0.31 -0.38 -0.55 8.43 7.75 2z33A10 GLY 85 HA2 -0.10 -0.01 0.36 -0.51 4.01 3.75 2z33A10 GLY 85 HA3 -0.20 0.07 0.43 -0.51 4.01 3.80 2z33A10 HIS 86 H -0.07 0.57 0.06 -0.55 8.41 8.43 2z33A10 HIS 86 HA 0.02 0.20 0.82 -0.75 4.63 4.92 2z33A10 HIS 86 HB2 0.05 -0.02 0.01 -0.04 3.26 3.26 2z33A10 HIS 86 HB3 0.09 0.00 0.09 -0.04 3.20 3.33 2z33A10 HIS 86 HD2 0.00 0.03 0.05 -0.04 6.97 7.00 2z33A10 HIS 86 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 2z33A10 ASP 87 H 0.03 0.18 -0.20 -0.55 8.40 7.86 2z33A10 ASP 87 HA 0.07 0.08 0.37 -0.75 4.63 4.39 2z33A10 ASP 87 HB2 0.03 -0.00 0.03 -0.04 2.71 2.73 2z33A10 ASP 87 HB3 0.03 0.07 -0.08 -0.04 2.70 2.67 2z33A10 ARG 88 H 0.01 0.13 -0.32 -0.55 8.46 7.72 2z33A10 ARG 88 HA 0.03 0.08 0.19 -0.75 4.34 3.88 2z33A10 ARG 88 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 2z33A10 ARG 88 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 2z33A10 ARG 88 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 2z33A10 ARG 88 HG3 -0.03 0.04 -0.13 -0.04 1.67 1.51 2z33A10 ARG 88 HD2 -0.06 0.14 0.02 -0.04 3.22 3.28 2z33A10 ARG 88 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2z33A10 MET 89 H 0.04 0.26 -0.51 -0.55 8.47 7.71 2z33A10 MET 89 HA -0.05 0.11 0.62 -0.75 4.52 4.44 2z33A10 MET 89 HB2 -0.07 0.14 0.06 -0.04 2.15 2.24 2z33A10 MET 89 HB3 -0.33 -0.05 0.16 -0.04 2.03 1.77 2z33A10 MET 89 HG2 -0.18 -0.01 -0.15 -0.04 2.63 2.25 2z33A10 MET 89 HG3 -0.12 0.03 -0.12 -0.04 2.56 2.31 2z33A10 MET 89 HE3 0.08 0.03 0.07 -0.04 2.10 2.24 2z33A10 VAL 90 H 0.08 0.47 -0.28 -0.55 8.24 7.96 2z33A10 VAL 90 HA 0.11 0.13 0.94 -0.75 4.13 4.55 2z33A10 VAL 90 HB 0.02 0.10 0.24 -0.04 2.12 2.43 2z33A10 VAL 90 HG13 -0.17 -0.03 -0.08 -0.04 0.97 0.65 2z33A10 VAL 90 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.93 2z33A10 GLN 91 H 0.06 0.70 0.22 -0.55 8.47 8.90 2z33A10 GLN 91 HA 0.09 0.11 0.49 -0.75 4.36 4.29 2z33A10 GLN 91 HB2 0.07 -0.04 -0.04 -0.04 2.15 2.10 2z33A10 GLN 91 HB3 0.07 -0.01 -0.02 -0.04 2.02 2.02 2z33A10 GLN 91 HG2 0.05 0.06 -0.09 -0.04 2.40 2.38 2z33A10 GLN 91 HG3 0.02 0.05 -0.25 -0.04 2.39 2.17 2z33A10 GLN 91 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 2z33A10 GLN 91 HE22 0.07 0.45 -0.04 -0.04 7.69 8.12 2z33A10 THR 92 H 0.10 0.18 0.18 -0.55 8.28 8.20 2z33A10 THR 92 HA 0.15 0.19 0.97 -0.75 4.39 4.95 2z33A10 THR 92 HB 0.08 -0.02 0.08 -0.04 4.32 4.42 2z33A10 THR 92 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.97 2z33A10 VAL 93 H -0.15 0.85 0.26 -0.55 8.24 8.65 2z33A10 VAL 93 HA -0.01 0.15 0.80 -0.75 4.13 4.32 2z33A10 VAL 93 HB -0.04 -0.17 -0.10 -0.04 2.12 1.78 2z33A10 VAL 93 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 2z33A10 VAL 93 HG23 0.04 0.03 -0.31 -0.04 0.95 0.67 2z33A10 ARG 94 H -0.02 0.22 0.04 -0.55 8.46 8.15 2z33A10 ARG 94 HA -0.04 -0.01 0.35 -0.75 4.34 3.88 2z33A10 ARG 94 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2z33A10 ARG 94 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 2z33A10 ARG 94 HG2 -0.01 0.02 -0.14 -0.04 1.67 1.49 2z33A10 ARG 94 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2z33A10 ARG 94 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 2z33A10 ARG 94 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2z33A10 GLY 95 H -0.05 0.13 0.20 -0.55 8.43 8.17 2z33A10 GLY 95 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 2z33A10 GLY 95 HA3 -0.02 0.14 0.51 -0.51 4.01 4.13 2z33A10 THR 96 H -0.07 0.29 -0.22 -0.55 8.28 7.73 2z33A10 THR 96 HA -0.03 0.11 0.90 -0.75 4.39 4.62 2z33A10 THR 96 HB -0.03 0.02 -0.10 -0.04 4.32 4.17 2z33A10 THR 96 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 2z33A10 GLY 97 H -0.15 0.61 0.24 -0.55 8.43 8.59 2z33A10 GLY 97 HA2 -0.39 -0.03 0.48 -0.51 4.01 3.56 2z33A10 GLY 97 HA3 -0.02 0.13 0.55 -0.51 4.01 4.16 2z33A10 TYR 98 H 0.25 0.70 0.32 -0.55 8.29 9.01 2z33A10 TYR 98 HA 0.13 0.15 1.01 -0.75 4.56 5.08 2z33A10 TYR 98 HB2 0.42 -0.03 -0.03 -0.04 3.06 3.38 2z33A10 TYR 98 HB3 0.11 0.16 0.08 -0.04 2.98 3.29 2z33A10 TYR 98 HD2 0.15 0.09 -0.11 -0.04 7.15 7.24 2z33A10 TYR 98 HE2 0.09 -0.05 -0.12 -0.04 6.85 6.73 2z33A10 ARG 99 H 0.21 0.72 0.29 -0.55 8.46 9.13 2z33A10 ARG 99 HA 0.36 0.24 0.82 -0.75 4.34 5.01 2z33A10 ARG 99 HB2 0.15 -0.06 -0.32 -0.04 1.90 1.63 2z33A10 ARG 99 HB3 0.11 -0.03 -0.14 -0.04 1.80 1.69 2z33A10 ARG 99 HG2 0.09 0.06 -0.29 -0.04 1.67 1.48 2z33A10 ARG 99 HG3 0.14 0.02 -0.19 -0.04 1.67 1.59 2z33A10 ARG 99 HD2 0.07 -0.05 -0.21 -0.04 3.22 2.99 2z33A10 ARG 99 HD3 0.06 0.02 -0.18 -0.04 3.22 3.08 2z33A10 PHE 100 H 0.29 0.26 0.27 -0.55 8.34 8.62 2z33A10 PHE 100 HA -0.14 0.37 1.11 -0.75 4.62 5.20 2z33A10 PHE 100 HB2 -0.56 -0.05 -0.03 -0.04 3.15 2.47 2z33A10 PHE 100 HB3 0.10 0.11 0.06 -0.04 3.06 3.28 2z33A10 PHE 100 HD2 -0.07 0.08 -0.16 -0.04 7.28 7.08 2z33A10 PHE 100 HE2 -0.03 0.00 -0.14 -0.04 7.38 7.17 2z33A10 PHE 100 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.19 2z33A10 SER 101 H -0.79 0.56 0.28 -0.55 8.46 7.96 2z33A10 SER 101 HA -0.24 0.05 0.80 -0.75 4.49 4.34 2z33A10 SER 101 HB2 -0.09 0.07 -0.23 -0.04 3.95 3.65 2z33A10 SER 101 HB3 -0.19 0.20 -0.12 -0.04 3.93 3.78 2z33A10 THR 102 H -0.20 0.06 0.14 -0.55 8.28 7.74 2z33A10 THR 102 HA -0.24 0.26 0.77 -0.75 4.39 4.43 2z33A10 THR 102 HB -0.10 -0.03 0.16 -0.04 4.32 4.31 2z33A10 THR 102 HG23 -0.10 0.03 -0.09 -0.04 1.22 1.01 2z33A10 ARG 103 H -0.19 -0.10 -0.10 -0.55 8.46 7.51 2z33A10 ARG 103 HA -0.37 0.23 0.67 -0.75 4.34 4.11 2z33A10 ARG 103 HB2 -0.25 0.02 0.11 -0.04 1.90 1.74 2z33A10 ARG 103 HB3 -0.17 0.14 -0.05 -0.04 1.80 1.67 2z33A10 ARG 103 HG2 -0.09 -0.08 -0.08 -0.04 1.67 1.39 2z33A10 ARG 103 HG3 -0.03 -0.11 0.09 -0.04 1.67 1.57 2z33A10 ARG 103 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2z33A10 ARG 103 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.18 2z33A10 PHE 104 H -0.03 0.12 0.04 -0.55 8.34 7.92 2z33A10 PHE 104 HA -0.03 0.28 0.62 -0.75 4.62 4.74 2z33A10 PHE 104 HB2 -0.02 -0.00 0.07 -0.04 3.15 3.16 2z33A10 PHE 104 HB3 -0.01 0.04 0.04 -0.04 3.06 3.09 2z33A10 PHE 104 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.22 2z33A10 PHE 104 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2z33A10 PHE 104 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24