============================================================================= 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 4.749 38.797 25.009 -99.200 -91.000 PHE 35 1.000 1.567 34.940 25.282 -99.200 -91.000 HIS 39 0.900 -0.259 34.474 31.218 -99.200 -91.000 PHE 40 1.000 -8.987 34.611 32.565 -99.200 -91.000 PHE 41 1.000 -10.290 30.542 27.814 -99.200 -91.000 HIS 44 0.900 -7.826 32.106 35.609 -99.200 -91.000 TYR 49 0.840 -13.094 32.048 33.838 -99.200 -91.000 HIS 57 0.900 -11.359 37.894 34.589 -99.200 -91.000 TRP 59 1.040 -11.164 42.016 24.017 -99.200 -91.000 TRP6 59 1.020 -11.543 39.695 24.306 -99.200 -91.000 TYR 64 0.840 -16.010 51.457 27.056 -99.200 -91.000 HIS 73 0.900 -9.938 38.822 19.327 -99.200 -91.000 HIS 86 0.900 -1.544 20.888 22.101 -99.200 -91.000 TYR 98 0.840 -16.548 31.039 23.686 -99.200 -91.000 PHE 100 1.000 -6.739 25.814 27.576 -99.200 -91.000 PHE 104 1.000 -12.080 16.799 25.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z33A8 MET 1 HA -0.08 0.06 0.26 -0.75 4.52 4.01 2z33A8 MET 1 HB2 -0.05 0.00 0.08 -0.04 2.15 2.14 2z33A8 MET 1 HB3 -0.04 -0.11 0.09 -0.04 2.03 1.93 2z33A8 MET 1 HG2 -0.07 -0.03 -0.02 -0.04 2.63 2.47 2z33A8 MET 1 HG3 -0.11 0.01 -0.22 -0.04 2.56 2.20 2z33A8 MET 1 HE3 -0.48 0.02 -0.04 -0.04 2.10 1.56 2z33A8 ALA 2 H -0.03 0.13 0.10 -0.55 8.40 8.06 2z33A8 ALA 2 HA -0.05 0.24 0.81 -0.75 4.34 4.59 2z33A8 ALA 2 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 2z33A8 VAL 3 H 0.00 0.10 0.01 -0.55 8.24 7.80 2z33A8 VAL 3 HA 0.03 0.23 0.83 -0.75 4.13 4.46 2z33A8 VAL 3 HB 0.01 -0.00 0.11 -0.04 2.12 2.20 2z33A8 VAL 3 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2z33A8 VAL 3 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 2z33A8 GLU 4 H 0.02 0.02 -0.06 -0.55 8.60 8.04 2z33A8 GLU 4 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 2z33A8 GLU 4 HB2 0.03 0.07 -0.00 -0.04 2.09 2.15 2z33A8 GLU 4 HB3 0.02 0.07 0.10 -0.04 1.99 2.14 2z33A8 GLU 4 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 2z33A8 GLU 4 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2z33A8 GLU 5 H 0.02 0.09 0.22 -0.55 8.60 8.38 2z33A8 GLU 5 HA 0.02 0.13 0.47 -0.75 4.29 4.16 2z33A8 GLU 5 HB2 0.01 0.06 0.10 -0.04 2.09 2.23 2z33A8 GLU 5 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 2z33A8 GLU 5 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 2z33A8 GLU 5 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 2z33A8 VAL 6 H 0.02 0.24 0.09 -0.55 8.24 8.04 2z33A8 VAL 6 HA 0.03 0.18 0.68 -0.75 4.13 4.26 2z33A8 VAL 6 HB 0.02 0.03 -0.03 -0.04 2.12 2.10 2z33A8 VAL 6 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.84 2z33A8 VAL 6 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.79 2z33A8 ILE 7 H 0.03 0.85 0.30 -0.55 8.25 8.89 2z33A8 ILE 7 HA 0.02 0.08 0.50 -0.75 4.18 4.02 2z33A8 ILE 7 HB 0.03 -0.05 0.11 -0.04 1.89 1.94 2z33A8 ILE 7 HG12 0.03 0.05 -0.02 -0.04 1.49 1.50 2z33A8 ILE 7 HG13 0.06 -0.08 -0.41 -0.04 1.21 0.75 2z33A8 ILE 7 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2z33A8 ILE 7 HD13 0.05 0.03 -0.15 -0.04 0.88 0.76 2z33A8 GLU 8 H 0.01 0.21 0.03 -0.55 8.60 8.31 2z33A8 GLU 8 HA 0.01 0.25 1.01 -0.75 4.29 4.80 2z33A8 GLU 8 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 2z33A8 GLU 8 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 2z33A8 GLU 8 HG2 0.01 0.03 -0.11 -0.04 2.34 2.24 2z33A8 GLU 8 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.17 2z33A8 MET 9 H 0.00 0.91 0.21 -0.55 8.47 9.05 2z33A8 MET 9 HA 0.02 0.06 0.90 -0.75 4.52 4.74 2z33A8 MET 9 HB2 0.03 0.02 -0.26 -0.04 2.15 1.90 2z33A8 MET 9 HB3 0.06 0.04 0.03 -0.04 2.03 2.12 2z33A8 MET 9 HG2 0.05 -0.02 -0.17 -0.04 2.63 2.46 2z33A8 MET 9 HG3 0.03 -0.04 0.05 -0.04 2.56 2.56 2z33A8 MET 9 HE3 0.22 0.01 -0.03 -0.04 2.10 2.26 2z33A8 GLN 10 H 0.02 0.17 0.13 -0.55 8.47 8.24 2z33A8 GLN 10 HA 0.03 0.03 0.34 -0.75 4.36 4.01 2z33A8 GLN 10 HB2 0.03 0.11 -0.02 -0.04 2.15 2.23 2z33A8 GLN 10 HB3 0.05 0.04 0.16 -0.04 2.02 2.23 2z33A8 GLN 10 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.25 2z33A8 GLN 10 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2z33A8 GLN 10 HE21 0.01 -0.02 0.07 -0.04 6.97 6.99 2z33A8 GLN 10 HE22 0.00 -0.02 0.06 -0.04 7.69 7.70 2z33A8 GLY 11 H 0.01 0.05 -0.16 -0.55 8.43 7.78 2z33A8 GLY 11 HA2 0.03 -0.05 0.28 -0.51 4.01 3.77 2z33A8 GLY 11 HA3 0.15 0.17 0.57 -0.51 4.01 4.40 2z33A8 LEU 12 H -0.09 0.27 -0.46 -0.55 8.37 7.54 2z33A8 LEU 12 HA -0.21 0.26 1.03 -0.75 4.35 4.68 2z33A8 LEU 12 HB2 -0.59 0.03 -0.09 -0.04 1.64 0.95 2z33A8 LEU 12 HB3 -0.10 0.09 0.10 -0.04 1.64 1.70 2z33A8 LEU 12 HG -0.05 -0.02 -0.19 -0.04 1.64 1.34 2z33A8 LEU 12 HD13 -0.15 0.03 -0.10 -0.04 0.93 0.67 2z33A8 LEU 12 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 2z33A8 SER 13 H -0.03 0.82 0.32 -0.55 8.46 9.02 2z33A8 SER 13 HA 0.00 0.30 1.22 -0.75 4.49 5.27 2z33A8 SER 13 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2z33A8 SER 13 HB3 0.00 -0.08 -0.05 -0.04 3.93 3.76 2z33A8 LEU 14 H 0.02 0.77 0.38 -0.55 8.37 8.99 2z33A8 LEU 14 HA 0.09 0.34 1.02 -0.75 4.35 5.05 2z33A8 LEU 14 HB2 0.01 -0.01 -0.16 -0.04 1.64 1.44 2z33A8 LEU 14 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 2z33A8 LEU 14 HG 0.16 0.04 -0.21 -0.04 1.64 1.58 2z33A8 LEU 14 HD13 -0.41 0.01 -0.22 -0.04 0.93 0.27 2z33A8 LEU 14 HD23 -0.12 -0.02 -0.39 -0.04 0.89 0.32 2z33A8 ASP 15 H 0.14 0.59 0.20 -0.55 8.40 8.78 2z33A8 ASP 15 HA 0.04 0.24 0.94 -0.75 4.63 5.10 2z33A8 ASP 15 HB2 0.04 0.06 -0.01 -0.04 2.71 2.76 2z33A8 ASP 15 HB3 0.04 -0.16 0.21 -0.04 2.70 2.75 2z33A8 PRO 16 HA 0.14 0.09 0.40 -0.51 4.44 4.56 2z33A8 PRO 16 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 2z33A8 PRO 16 HB3 -0.23 0.04 -0.00 -0.04 2.02 1.78 2z33A8 PRO 16 HG2 -0.02 0.28 -0.10 -0.04 2.03 2.15 2z33A8 PRO 16 HG3 -0.40 0.01 -0.14 -0.04 2.03 1.45 2z33A8 PRO 16 HD2 0.01 0.24 -0.06 -0.04 3.68 3.83 2z33A8 PRO 16 HD3 0.01 0.13 -0.17 -0.04 3.65 3.57 2z33A8 THR 17 H 0.03 0.16 -0.16 -0.55 8.28 7.75 2z33A8 THR 17 HA 0.05 0.12 0.38 -0.75 4.39 4.19 2z33A8 THR 17 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 2z33A8 THR 17 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 2z33A8 SER 18 H 0.01 0.04 -0.09 -0.55 8.46 7.87 2z33A8 SER 18 HA -0.10 0.15 0.49 -0.75 4.49 4.28 2z33A8 SER 18 HB2 -0.06 0.04 0.06 -0.04 3.95 3.95 2z33A8 SER 18 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 2z33A8 HIS 19 H 0.01 0.16 -0.39 -0.55 8.41 7.64 2z33A8 HIS 19 HA -1.03 0.09 0.24 -0.75 4.63 3.19 2z33A8 HIS 19 HB2 -0.43 0.11 0.23 -0.04 3.26 3.13 2z33A8 HIS 19 HB3 -1.17 -0.10 0.16 -0.04 3.20 2.06 2z33A8 HIS 19 HD2 -0.32 -0.10 -0.00 -0.04 6.97 6.51 2z33A8 HIS 19 HE1 -0.10 -0.02 0.00 -0.04 7.75 7.59 2z33A8 ARG 20 H -0.01 0.02 -0.09 -0.55 8.46 7.83 2z33A8 ARG 20 HA 0.00 0.18 0.64 -0.75 4.34 4.41 2z33A8 ARG 20 HB2 -0.02 0.01 -0.09 -0.04 1.90 1.76 2z33A8 ARG 20 HB3 0.02 -0.08 0.01 -0.04 1.80 1.71 2z33A8 ARG 20 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.51 2z33A8 ARG 20 HG3 0.02 0.05 -0.18 -0.04 1.67 1.52 2z33A8 ARG 20 HD2 -0.00 0.08 0.05 -0.04 3.22 3.30 2z33A8 ARG 20 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.10 2z33A8 VAL 21 H 0.08 0.28 0.20 -0.55 8.24 8.25 2z33A8 VAL 21 HA 0.09 0.29 0.99 -0.75 4.13 4.75 2z33A8 VAL 21 HB 0.11 -0.02 0.02 -0.04 2.12 2.18 2z33A8 VAL 21 HG13 0.05 0.00 -0.20 -0.04 0.97 0.78 2z33A8 VAL 21 HG23 0.25 0.01 -0.24 -0.04 0.95 0.93 2z33A8 MET 22 H 0.03 0.76 0.33 -0.55 8.47 9.05 2z33A8 MET 22 HA 0.03 0.21 0.95 -0.75 4.52 4.96 2z33A8 MET 22 HB2 0.02 -0.05 -0.08 -0.04 2.15 2.00 2z33A8 MET 22 HB3 0.02 0.03 -0.39 -0.04 2.03 1.65 2z33A8 MET 22 HG2 0.02 0.01 -0.25 -0.04 2.63 2.37 2z33A8 MET 22 HG3 0.03 -0.05 -0.38 -0.04 2.56 2.12 2z33A8 MET 22 HE3 0.02 -0.02 -0.31 -0.04 2.10 1.74 2z33A8 ALA 23 H 0.04 0.79 0.19 -0.55 8.40 8.87 2z33A8 ALA 23 HA -0.03 0.26 1.08 -0.75 4.34 4.89 2z33A8 ALA 23 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 2z33A8 GLY 24 H 0.02 0.48 0.09 -0.55 8.43 8.48 2z33A8 GLY 24 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 2z33A8 GLY 24 HA3 0.05 0.00 0.65 -0.51 4.01 4.20 2z33A8 GLU 25 H 0.03 0.18 0.24 -0.55 8.60 8.50 2z33A8 GLU 25 HA 0.02 0.16 0.67 -0.75 4.29 4.38 2z33A8 GLU 25 HB2 0.02 -0.04 0.01 -0.04 2.09 2.03 2z33A8 GLU 25 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 2z33A8 GLU 25 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 2z33A8 GLU 25 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2z33A8 GLU 26 H 0.04 0.49 -0.07 -0.55 8.60 8.51 2z33A8 GLU 26 HA 0.02 0.14 0.62 -0.75 4.29 4.32 2z33A8 GLU 26 HB2 0.04 -0.08 0.11 -0.04 2.09 2.11 2z33A8 GLU 26 HB3 0.05 0.06 0.22 -0.04 1.99 2.28 2z33A8 GLU 26 HG2 0.04 -0.08 -0.10 -0.04 2.34 2.16 2z33A8 GLU 26 HG3 0.03 0.21 -0.21 -0.04 2.34 2.33 2z33A8 PRO 27 HA 0.03 0.11 0.77 -0.51 4.44 4.83 2z33A8 PRO 27 HB2 0.02 0.07 0.03 -0.04 2.28 2.35 2z33A8 PRO 27 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2z33A8 PRO 27 HG2 0.02 0.01 0.13 -0.04 2.03 2.14 2z33A8 PRO 27 HG3 0.01 0.00 0.08 -0.04 2.03 2.09 2z33A8 PRO 27 HD2 0.02 0.04 0.30 -0.04 3.68 3.99 2z33A8 PRO 27 HD3 0.02 0.25 0.19 -0.04 3.65 4.07 2z33A8 LEU 28 H 0.04 0.71 0.44 -0.55 8.37 9.01 2z33A8 LEU 28 HA 0.04 0.12 0.78 -0.75 4.35 4.54 2z33A8 LEU 28 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.58 2z33A8 LEU 28 HB3 0.06 0.10 0.11 -0.04 1.64 1.87 2z33A8 LEU 28 HG 0.05 -0.06 -0.15 -0.04 1.64 1.44 2z33A8 LEU 28 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 2z33A8 LEU 28 HD23 0.06 0.04 -0.20 -0.04 0.89 0.75 2z33A8 GLU 29 H 0.04 0.26 0.22 -0.55 8.60 8.58 2z33A8 GLU 29 HA 0.04 0.17 0.99 -0.75 4.29 4.73 2z33A8 GLU 29 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2z33A8 GLU 29 HB3 0.02 0.04 -0.07 -0.04 1.99 1.94 2z33A8 GLU 29 HG2 0.03 0.03 0.10 -0.04 2.34 2.45 2z33A8 GLU 29 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 2z33A8 MET 30 H 0.04 0.36 0.23 -0.55 8.47 8.55 2z33A8 MET 30 HA 0.05 0.04 0.48 -0.75 4.52 4.33 2z33A8 MET 30 HB2 0.07 -0.14 0.10 -0.04 2.15 2.14 2z33A8 MET 30 HB3 0.07 0.17 -0.09 -0.04 2.03 2.15 2z33A8 MET 30 HG2 0.14 0.00 -0.18 -0.04 2.63 2.55 2z33A8 MET 30 HG3 0.17 0.07 -0.22 -0.04 2.56 2.53 2z33A8 MET 30 HE3 0.09 0.02 -0.24 -0.04 2.10 1.92 2z33A8 GLY 31 H 0.05 0.07 0.14 -0.55 8.43 8.15 2z33A8 GLY 31 HA2 0.03 0.25 0.79 -0.51 4.01 4.56 2z33A8 GLY 31 HA3 0.04 -0.02 0.38 -0.51 4.01 3.90 2z33A8 PRO 32 HA 0.07 0.17 0.22 -0.51 4.44 4.39 2z33A8 PRO 32 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 2z33A8 PRO 32 HB3 0.03 0.12 0.10 -0.04 2.02 2.24 2z33A8 PRO 32 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.09 2z33A8 PRO 32 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 2z33A8 PRO 32 HD2 0.02 0.07 0.27 -0.04 3.68 3.99 2z33A8 PRO 32 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 2z33A8 THR 33 H -0.05 0.13 -0.05 -0.55 8.28 7.76 2z33A8 THR 33 HA -0.31 0.19 0.51 -0.75 4.39 4.03 2z33A8 THR 33 HB -0.23 -0.04 0.01 -0.04 4.32 4.02 2z33A8 THR 33 HG23 -1.10 0.03 -0.05 -0.04 1.22 0.06 2z33A8 GLU 34 H -0.02 0.06 -0.29 -0.55 8.60 7.80 2z33A8 GLU 34 HA -0.07 0.06 0.51 -0.75 4.29 4.04 2z33A8 GLU 34 HB2 0.05 -0.00 0.08 -0.04 2.09 2.18 2z33A8 GLU 34 HB3 0.05 0.09 -0.07 -0.04 1.99 2.01 2z33A8 GLU 34 HG2 0.07 0.06 -0.12 -0.04 2.34 2.32 2z33A8 GLU 34 HG3 0.07 0.06 -0.01 -0.04 2.34 2.42 2z33A8 PHE 35 H 0.11 0.42 -0.18 -0.55 8.34 8.14 2z33A8 PHE 35 HA -0.05 0.03 0.38 -0.75 4.62 4.22 2z33A8 PHE 35 HB2 -0.05 0.07 -0.02 -0.04 3.15 3.11 2z33A8 PHE 35 HB3 -0.12 0.08 0.11 -0.04 3.06 3.08 2z33A8 PHE 35 HD2 -0.18 0.01 -0.16 -0.04 7.28 6.91 2z33A8 PHE 35 HE2 -0.25 0.02 -0.26 -0.04 7.38 6.85 2z33A8 PHE 35 HZ -0.19 -0.01 -0.39 -0.04 7.32 6.69 2z33A8 LYS 36 H -0.04 0.61 -0.08 -0.55 8.42 8.36 2z33A8 LYS 36 HA -0.09 0.05 0.40 -0.75 4.32 3.92 2z33A8 LYS 36 HB2 -0.27 0.03 0.18 -0.04 1.87 1.76 2z33A8 LYS 36 HB3 -0.21 0.03 0.04 -0.04 1.79 1.61 2z33A8 LYS 36 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.39 2z33A8 LYS 36 HG3 -0.05 0.11 0.07 -0.04 1.46 1.55 2z33A8 LYS 36 HD2 -0.22 -0.09 0.00 -0.04 1.69 1.34 2z33A8 LYS 36 HD3 -0.17 0.13 0.05 -0.04 1.68 1.65 2z33A8 LYS 36 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.83 2z33A8 LYS 36 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2z33A8 LEU 37 H -0.25 0.48 -0.23 -0.55 8.37 7.83 2z33A8 LEU 37 HA -0.26 0.02 0.47 -0.75 4.35 3.83 2z33A8 LEU 37 HB2 -0.34 0.03 0.08 -0.04 1.64 1.38 2z33A8 LEU 37 HB3 -0.11 0.08 0.13 -0.04 1.64 1.69 2z33A8 LEU 37 HG 0.18 0.02 -0.21 -0.04 1.64 1.59 2z33A8 LEU 37 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 2z33A8 LEU 37 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 2z33A8 LEU 38 H -0.14 0.69 -0.09 -0.55 8.37 8.29 2z33A8 LEU 38 HA -0.10 -0.01 0.39 -0.75 4.35 3.86 2z33A8 LEU 38 HB2 -0.08 0.01 0.04 -0.04 1.64 1.57 2z33A8 LEU 38 HB3 -0.26 0.07 0.07 -0.04 1.64 1.48 2z33A8 LEU 38 HG -0.16 -0.00 -0.25 -0.04 1.64 1.19 2z33A8 LEU 38 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 2z33A8 LEU 38 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 2z33A8 HIS 39 H -0.31 0.69 -0.16 -0.55 8.41 8.09 2z33A8 HIS 39 HA -0.29 -0.01 0.34 -0.75 4.63 3.92 2z33A8 HIS 39 HB2 -0.67 0.02 0.02 -0.04 3.26 2.59 2z33A8 HIS 39 HB3 -0.27 0.08 0.06 -0.04 3.20 3.03 2z33A8 HIS 39 HD2 -0.14 -0.04 -0.07 -0.04 6.97 6.67 2z33A8 HIS 39 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.64 2z33A8 PHE 40 H -0.08 0.47 -0.26 -0.55 8.34 7.91 2z33A8 PHE 40 HA -0.27 0.04 0.47 -0.75 4.62 4.11 2z33A8 PHE 40 HB2 -0.31 0.07 0.06 -0.04 3.15 2.93 2z33A8 PHE 40 HB3 -0.48 0.05 0.13 -0.04 3.06 2.72 2z33A8 PHE 40 HD2 -0.67 0.03 -0.10 -0.04 7.28 6.50 2z33A8 PHE 40 HE2 -1.31 -0.03 -0.09 -0.04 7.38 5.91 2z33A8 PHE 40 HZ -1.44 -0.04 -0.08 -0.04 7.32 5.71 2z33A8 PHE 41 H -0.20 0.60 -0.10 -0.55 8.34 8.09 2z33A8 PHE 41 HA -0.31 0.07 0.42 -0.75 4.62 4.06 2z33A8 PHE 41 HB2 -0.59 0.08 0.11 -0.04 3.15 2.71 2z33A8 PHE 41 HB3 -1.18 -0.07 -0.09 -0.04 3.06 1.67 2z33A8 PHE 41 HD2 -0.06 0.06 -0.10 -0.04 7.28 7.14 2z33A8 PHE 41 HE2 0.15 -0.01 -0.13 -0.04 7.38 7.35 2z33A8 PHE 41 HZ 0.22 -0.09 -0.13 -0.04 7.32 7.28 2z33A8 MET 42 H -0.27 0.70 -0.14 -0.55 8.47 8.21 2z33A8 MET 42 HA 0.05 -0.01 0.38 -0.75 4.52 4.18 2z33A8 MET 42 HB2 -0.08 0.08 0.04 -0.04 2.15 2.15 2z33A8 MET 42 HB3 0.01 -0.07 -0.04 -0.04 2.03 1.89 2z33A8 MET 42 HG2 0.15 -0.05 -0.06 -0.04 2.63 2.62 2z33A8 MET 42 HG3 -0.24 0.12 -0.04 -0.04 2.56 2.37 2z33A8 MET 42 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 2z33A8 THR 43 H -0.24 0.41 -0.29 -0.55 8.28 7.61 2z33A8 THR 43 HA -0.20 0.04 0.69 -0.75 4.39 4.17 2z33A8 THR 43 HB -0.43 -0.05 0.13 -0.04 4.32 3.93 2z33A8 THR 43 HG23 -0.28 0.00 0.05 -0.04 1.22 0.95 2z33A8 HIS 44 H -0.14 0.24 -0.58 -0.55 8.41 7.38 2z33A8 HIS 44 HA -0.07 0.12 0.77 -0.75 4.63 4.70 2z33A8 HIS 44 HB2 -0.51 -0.00 0.13 -0.04 3.26 2.84 2z33A8 HIS 44 HB3 0.05 -0.11 0.07 -0.04 3.20 3.16 2z33A8 HIS 44 HD2 -0.02 -0.06 -0.05 -0.04 6.97 6.79 2z33A8 HIS 44 HE1 -0.42 -0.04 -0.06 -0.04 7.75 7.19 2z33A8 PRO 45 HA 0.31 0.08 0.62 -0.51 4.44 4.94 2z33A8 PRO 45 HB2 0.10 -0.13 -0.01 -0.04 2.28 2.20 2z33A8 PRO 45 HB3 0.24 0.05 -0.01 -0.04 2.02 2.26 2z33A8 PRO 45 HG2 0.05 -0.03 0.02 -0.04 2.03 2.03 2z33A8 PRO 45 HG3 0.06 0.03 0.01 -0.04 2.03 2.09 2z33A8 PRO 45 HD2 -0.01 0.13 -0.07 -0.04 3.68 3.69 2z33A8 PRO 45 HD3 0.03 0.30 -0.30 -0.04 3.65 3.65 2z33A8 GLU 46 H 0.15 0.78 0.44 -0.55 8.60 9.42 2z33A8 GLU 46 HA 0.08 -0.04 0.36 -0.75 4.29 3.93 2z33A8 GLU 46 HB2 0.06 0.18 0.01 -0.04 2.09 2.29 2z33A8 GLU 46 HB3 0.05 -0.05 0.18 -0.04 1.99 2.13 2z33A8 GLU 46 HG2 0.06 -0.04 -0.06 -0.04 2.34 2.25 2z33A8 GLU 46 HG3 0.04 0.02 -0.02 -0.04 2.34 2.35 2z33A8 ARG 47 H 0.19 0.23 0.01 -0.55 8.46 8.33 2z33A8 ARG 47 HA 0.01 0.03 0.61 -0.75 4.34 4.24 2z33A8 ARG 47 HB2 0.04 0.11 -0.14 -0.04 1.90 1.87 2z33A8 ARG 47 HB3 0.15 0.09 -0.12 -0.04 1.80 1.88 2z33A8 ARG 47 HG2 -0.64 0.01 -0.30 -0.04 1.67 0.70 2z33A8 ARG 47 HG3 -0.16 -0.07 0.04 -0.04 1.67 1.43 2z33A8 ARG 47 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2z33A8 ARG 47 HD3 0.05 0.04 -0.08 -0.04 3.22 3.19 2z33A8 VAL 48 H -0.07 0.14 0.09 -0.55 8.24 7.85 2z33A8 VAL 48 HA 0.13 0.28 0.70 -0.75 4.13 4.49 2z33A8 VAL 48 HB -0.03 -0.02 0.02 -0.04 2.12 2.05 2z33A8 VAL 48 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.63 2z33A8 VAL 48 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 2z33A8 TYR 49 H 0.33 0.71 0.36 -0.55 8.29 9.13 2z33A8 TYR 49 HA 0.12 0.04 0.83 -0.75 4.56 4.80 2z33A8 TYR 49 HB2 0.30 0.05 0.12 -0.04 3.06 3.49 2z33A8 TYR 49 HB3 0.18 -0.08 -0.01 -0.04 2.98 3.03 2z33A8 TYR 49 HD2 0.26 -0.01 -0.03 -0.04 7.15 7.33 2z33A8 TYR 49 HE2 0.08 0.08 -0.06 -0.04 6.85 6.90 2z33A8 SER 50 H 0.13 0.15 0.15 -0.55 8.46 8.34 2z33A8 SER 50 HA 0.06 0.35 0.63 -0.75 4.49 4.78 2z33A8 SER 50 HB2 0.02 0.06 0.25 -0.04 3.95 4.24 2z33A8 SER 50 HB3 0.03 0.12 0.16 -0.04 3.93 4.20 2z33A8 ARG 51 H 0.03 0.34 0.29 -0.55 8.46 8.57 2z33A8 ARG 51 HA 0.10 0.10 0.56 -0.75 4.34 4.35 2z33A8 ARG 51 HB2 -0.01 -0.00 0.19 -0.04 1.90 2.04 2z33A8 ARG 51 HB3 -0.03 0.05 0.15 -0.04 1.80 1.93 2z33A8 ARG 51 HG2 0.26 0.00 0.07 -0.04 1.67 1.96 2z33A8 ARG 51 HG3 0.04 0.08 0.16 -0.04 1.67 1.90 2z33A8 ARG 51 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2z33A8 ARG 51 HD3 0.08 0.11 0.03 -0.04 3.22 3.40 2z33A8 GLU 52 H -0.01 0.10 -0.08 -0.55 8.60 8.06 2z33A8 GLU 52 HA -0.09 0.12 0.46 -0.75 4.29 4.03 2z33A8 GLU 52 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 2z33A8 GLU 52 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2z33A8 GLU 52 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 2z33A8 GLU 52 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 2z33A8 GLN 53 H 0.04 0.06 -0.24 -0.55 8.47 7.78 2z33A8 GLN 53 HA -0.09 0.09 0.44 -0.75 4.36 4.05 2z33A8 GLN 53 HB2 0.28 0.03 0.14 -0.04 2.15 2.55 2z33A8 GLN 53 HB3 0.39 0.10 0.03 -0.04 2.02 2.49 2z33A8 GLN 53 HG2 0.12 0.07 0.05 -0.04 2.40 2.59 2z33A8 GLN 53 HG3 0.08 -0.10 0.08 -0.04 2.39 2.41 2z33A8 GLN 53 HE21 0.28 0.02 0.02 -0.04 6.97 7.25 2z33A8 GLN 53 HE22 -0.01 0.11 0.05 -0.04 7.69 7.80 2z33A8 LEU 54 H 0.06 0.49 -0.18 -0.55 8.37 8.19 2z33A8 LEU 54 HA -0.21 0.07 0.46 -0.75 4.35 3.91 2z33A8 LEU 54 HB2 0.09 0.05 0.14 -0.04 1.64 1.87 2z33A8 LEU 54 HB3 0.22 -0.03 0.01 -0.04 1.64 1.80 2z33A8 LEU 54 HG 0.21 0.13 -0.06 -0.04 1.64 1.87 2z33A8 LEU 54 HD13 0.41 -0.02 -0.07 -0.04 0.93 1.21 2z33A8 LEU 54 HD23 -0.23 0.02 -0.06 -0.04 0.89 0.57 2z33A8 LEU 55 H -0.12 0.58 -0.12 -0.55 8.37 8.17 2z33A8 LEU 55 HA 0.02 -0.06 0.46 -0.75 4.35 4.02 2z33A8 LEU 55 HB2 -0.18 0.09 0.18 -0.04 1.64 1.69 2z33A8 LEU 55 HB3 -0.22 0.04 0.01 -0.04 1.64 1.43 2z33A8 LEU 55 HG -0.52 0.08 0.04 -0.04 1.64 1.19 2z33A8 LEU 55 HD13 -0.26 -0.01 -0.16 -0.04 0.93 0.46 2z33A8 LEU 55 HD23 -1.22 -0.02 -0.08 -0.04 0.89 -0.47 2z33A8 ASN 56 H -0.17 0.53 -0.16 -0.55 8.53 8.19 2z33A8 ASN 56 HA -0.15 -0.06 0.54 -0.75 4.76 4.33 2z33A8 ASN 56 HB2 -0.44 0.09 0.21 -0.04 2.88 2.70 2z33A8 ASN 56 HB3 -0.39 0.01 -0.01 -0.04 2.79 2.36 2z33A8 ASN 56 HD21 -0.13 0.43 0.13 -0.04 7.03 7.43 2z33A8 ASN 56 HD22 -0.09 -0.05 0.00 -0.04 7.74 7.57 2z33A8 HIS 57 H -0.47 0.58 -0.02 -0.55 8.41 7.96 2z33A8 HIS 57 HA -0.24 0.09 0.42 -0.75 4.63 4.14 2z33A8 HIS 57 HB2 -1.19 -0.01 0.09 -0.04 3.26 2.11 2z33A8 HIS 57 HB3 -1.05 0.02 -0.00 -0.04 3.20 2.12 2z33A8 HIS 57 HD2 -0.12 0.03 -0.05 -0.04 6.97 6.79 2z33A8 HIS 57 HE1 0.12 -0.06 -0.02 -0.04 7.75 7.75 2z33A8 VAL 58 H -0.10 0.63 0.06 -0.55 8.24 8.29 2z33A8 VAL 58 HA -0.26 0.18 0.56 -0.75 4.13 3.87 2z33A8 VAL 58 HB -0.09 0.07 0.06 -0.04 2.12 2.13 2z33A8 VAL 58 HG13 -0.80 -0.04 -0.13 -0.04 0.97 -0.05 2z33A8 VAL 58 HG23 -0.47 0.01 -0.13 -0.04 0.95 0.31 2z33A8 TRP 59 H 0.33 0.20 0.07 -0.55 7.97 8.02 2z33A8 TRP 59 HA -0.13 0.14 0.73 -0.75 4.62 4.61 2z33A8 TRP 59 HB2 -0.14 0.08 0.15 -0.04 3.23 3.28 2z33A8 TRP 59 HB3 -0.13 -0.06 0.04 -0.04 3.23 3.04 2z33A8 TRP 59 HD1 -0.08 -0.02 -0.03 -0.04 7.22 7.06 2z33A8 TRP 59 HE1 -0.07 -0.04 -0.08 -0.04 10.20 9.97 2z33A8 TRP 59 HE3 -0.19 0.15 -0.16 -0.04 7.59 7.35 2z33A8 TRP 59 HZ2 -0.32 0.01 -0.20 -0.04 7.44 6.89 2z33A8 TRP 59 HZ3 -0.17 -0.00 -0.19 -0.04 7.13 6.73 2z33A8 TRP 59 HH2 -0.11 -0.01 -0.07 -0.04 7.19 6.96 2z33A8 GLY 60 H 0.02 0.16 -0.21 -0.55 8.43 7.85 2z33A8 GLY 60 HA2 -0.05 0.22 0.22 -0.51 4.01 3.89 2z33A8 GLY 60 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 2z33A8 THR 61 H -0.05 0.41 0.04 -0.55 8.28 8.13 2z33A8 THR 61 HA -0.10 -0.02 0.27 -0.75 4.39 3.79 2z33A8 THR 61 HB -0.06 0.14 0.05 -0.04 4.32 4.42 2z33A8 THR 61 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 2z33A8 ASN 62 H -0.11 0.69 -0.16 -0.55 8.53 8.41 2z33A8 ASN 62 HA -0.30 0.08 0.43 -0.75 4.76 4.21 2z33A8 ASN 62 HB2 -0.09 0.06 0.12 -0.04 2.88 2.92 2z33A8 ASN 62 HB3 -0.05 -0.05 0.16 -0.04 2.79 2.81 2z33A8 ASN 62 HD21 -0.02 0.02 0.08 -0.04 7.03 7.06 2z33A8 ASN 62 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 2z33A8 VAL 63 H -0.36 0.37 -0.80 -0.55 8.24 6.90 2z33A8 VAL 63 HA -0.49 0.06 0.68 -0.75 4.13 3.63 2z33A8 VAL 63 HB -0.04 -0.02 -0.09 -0.04 2.12 1.93 2z33A8 VAL 63 HG13 0.04 -0.04 -0.05 -0.04 0.97 0.89 2z33A8 VAL 63 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.76 2z33A8 TYR 64 H -0.10 0.18 0.08 -0.55 8.29 7.90 2z33A8 TYR 64 HA -0.05 0.24 0.26 -0.75 4.56 4.26 2z33A8 TYR 64 HB2 -0.01 -0.02 -0.00 -0.04 3.06 2.98 2z33A8 TYR 64 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 2z33A8 TYR 64 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.01 2z33A8 TYR 64 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2z33A8 VAL 65 H -0.03 0.03 -0.07 -0.55 8.24 7.62 2z33A8 VAL 65 HA -0.00 -0.02 0.39 -0.75 4.13 3.75 2z33A8 VAL 65 HB -0.09 -0.07 0.08 -0.04 2.12 2.01 2z33A8 VAL 65 HG13 0.01 -0.01 0.03 -0.04 0.97 0.97 2z33A8 VAL 65 HG23 -0.36 0.04 -0.17 -0.04 0.95 0.42 2z33A8 GLU 66 H -0.03 0.06 0.14 -0.55 8.60 8.22 2z33A8 GLU 66 HA -0.04 0.17 0.65 -0.75 4.29 4.32 2z33A8 GLU 66 HB2 -0.03 -0.09 0.04 -0.04 2.09 1.98 2z33A8 GLU 66 HB3 -0.02 -0.09 0.13 -0.04 1.99 1.97 2z33A8 GLU 66 HG2 -0.01 0.09 0.09 -0.04 2.34 2.47 2z33A8 GLU 66 HG3 -0.01 0.02 0.10 -0.04 2.34 2.42 2z33A8 ASP 67 H -0.05 0.21 0.15 -0.55 8.40 8.16 2z33A8 ASP 67 HA -0.11 0.14 0.41 -0.75 4.63 4.31 2z33A8 ASP 67 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 2z33A8 ASP 67 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.69 2z33A8 ARG 68 H -0.03 0.11 -0.29 -0.55 8.46 7.71 2z33A8 ARG 68 HA 0.03 0.04 0.18 -0.75 4.34 3.84 2z33A8 ARG 68 HB2 0.01 0.05 0.03 -0.04 1.90 1.94 2z33A8 ARG 68 HB3 0.02 0.05 0.10 -0.04 1.80 1.93 2z33A8 ARG 68 HG2 0.00 -0.07 0.01 -0.04 1.67 1.56 2z33A8 ARG 68 HG3 0.01 0.09 0.01 -0.04 1.67 1.74 2z33A8 ARG 68 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 2z33A8 ARG 68 HD3 0.04 -0.04 -0.16 -0.04 3.22 3.01 2z33A8 THR 69 H -0.05 0.28 -0.33 -0.55 8.28 7.63 2z33A8 THR 69 HA 0.07 0.11 0.75 -0.75 4.39 4.56 2z33A8 THR 69 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 2z33A8 THR 69 HG23 -0.14 0.07 -0.08 -0.04 1.22 1.04 2z33A8 VAL 70 H -0.08 0.34 -0.19 -0.55 8.24 7.75 2z33A8 VAL 70 HA 0.27 0.09 0.49 -0.75 4.13 4.23 2z33A8 VAL 70 HB 0.07 0.07 0.18 -0.04 2.12 2.39 2z33A8 VAL 70 HG13 0.20 0.00 -0.05 -0.04 0.97 1.07 2z33A8 VAL 70 HG23 -0.57 0.02 0.04 -0.04 0.95 0.41 2z33A8 ASP 71 H 0.11 0.14 -0.11 -0.55 8.40 8.00 2z33A8 ASP 71 HA 0.12 0.07 0.31 -0.75 4.63 4.37 2z33A8 ASP 71 HB2 0.08 0.12 0.11 -0.04 2.71 2.99 2z33A8 ASP 71 HB3 0.12 0.04 -0.01 -0.04 2.70 2.81 2z33A8 VAL 72 H 0.07 0.41 -0.19 -0.55 8.24 7.99 2z33A8 VAL 72 HA 0.02 0.05 0.52 -0.75 4.13 3.97 2z33A8 VAL 72 HB 0.00 0.03 0.17 -0.04 2.12 2.28 2z33A8 VAL 72 HG13 -0.08 -0.00 -0.06 -0.04 0.97 0.79 2z33A8 VAL 72 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 2z33A8 HIS 73 H 0.23 0.55 -0.19 -0.55 8.41 8.45 2z33A8 HIS 73 HA 0.07 -0.02 0.48 -0.75 4.63 4.42 2z33A8 HIS 73 HB2 0.32 0.12 0.17 -0.04 3.26 3.83 2z33A8 HIS 73 HB3 0.12 -0.04 -0.03 -0.04 3.20 3.21 2z33A8 HIS 73 HD2 0.50 0.05 -0.12 -0.04 6.97 7.36 2z33A8 HIS 73 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 2z33A8 ILE 74 H 0.09 0.65 -0.12 -0.55 8.25 8.32 2z33A8 ILE 74 HA -0.00 0.02 0.49 -0.75 4.18 3.94 2z33A8 ILE 74 HB -0.18 0.08 0.13 -0.04 1.89 1.88 2z33A8 ILE 74 HG12 -0.17 0.08 -0.03 -0.04 1.49 1.33 2z33A8 ILE 74 HG13 -1.39 -0.07 -0.11 -0.04 1.21 -0.41 2z33A8 ILE 74 HG23 -0.19 -0.00 -0.15 -0.04 0.93 0.54 2z33A8 ILE 74 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.67 2z33A8 ARG 75 H 0.03 0.46 -0.18 -0.55 8.46 8.22 2z33A8 ARG 75 HA 0.02 0.03 0.51 -0.75 4.34 4.14 2z33A8 ARG 75 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 2z33A8 ARG 75 HB3 0.02 0.14 0.24 -0.04 1.80 2.16 2z33A8 ARG 75 HG2 0.02 -0.03 0.01 -0.04 1.67 1.62 2z33A8 ARG 75 HG3 0.01 0.01 -0.18 -0.04 1.67 1.48 2z33A8 ARG 75 HD2 0.02 -0.04 0.08 -0.04 3.22 3.23 2z33A8 ARG 75 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 2z33A8 ARG 76 H 0.03 0.51 -0.08 -0.55 8.46 8.37 2z33A8 ARG 76 HA 0.03 0.02 0.48 -0.75 4.34 4.11 2z33A8 ARG 76 HB2 0.07 0.10 0.18 -0.04 1.90 2.21 2z33A8 ARG 76 HB3 0.04 -0.07 0.05 -0.04 1.80 1.79 2z33A8 ARG 76 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 2z33A8 ARG 76 HG3 -0.02 0.16 0.07 -0.04 1.67 1.85 2z33A8 ARG 76 HD2 -0.17 -0.03 -0.07 -0.04 3.22 2.91 2z33A8 ARG 76 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 2z33A8 LEU 77 H 0.06 0.59 -0.12 -0.55 8.37 8.36 2z33A8 LEU 77 HA 0.05 0.01 0.54 -0.75 4.35 4.20 2z33A8 LEU 77 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 2z33A8 LEU 77 HB3 0.04 0.10 0.17 -0.04 1.64 1.91 2z33A8 LEU 77 HG 0.06 0.01 -0.17 -0.04 1.64 1.51 2z33A8 LEU 77 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2z33A8 LEU 77 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 2z33A8 ARG 78 H 0.03 0.64 -0.00 -0.55 8.46 8.58 2z33A8 ARG 78 HA 0.04 -0.01 0.52 -0.75 4.34 4.14 2z33A8 ARG 78 HB2 0.02 0.09 0.22 -0.04 1.90 2.19 2z33A8 ARG 78 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 2z33A8 ARG 78 HG2 0.01 0.07 0.10 -0.04 1.67 1.82 2z33A8 ARG 78 HG3 0.01 0.02 0.10 -0.04 1.67 1.75 2z33A8 ARG 78 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.03 2z33A8 ARG 78 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 2z33A8 LYS 79 H 0.03 0.58 -0.10 -0.55 8.42 8.37 2z33A8 LYS 79 HA 0.02 -0.02 0.47 -0.75 4.32 4.04 2z33A8 LYS 79 HB2 0.02 0.00 0.14 -0.04 1.87 1.99 2z33A8 LYS 79 HB3 0.03 0.10 0.20 -0.04 1.79 2.07 2z33A8 LYS 79 HG2 0.02 0.04 -0.12 -0.04 1.46 1.37 2z33A8 LYS 79 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 2z33A8 LYS 79 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2z33A8 LYS 79 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2z33A8 LYS 79 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2z33A8 LYS 79 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2z33A8 ALA 80 H 0.04 0.47 -0.15 -0.55 8.40 8.21 2z33A8 ALA 80 HA 0.04 0.03 0.56 -0.75 4.34 4.22 2z33A8 ALA 80 HB3 0.06 0.01 0.17 -0.04 1.41 1.61 2z33A8 LEU 81 H 0.06 0.43 -0.17 -0.55 8.37 8.15 2z33A8 LEU 81 HA 0.10 0.18 0.52 -0.75 4.35 4.39 2z33A8 LEU 81 HB2 0.09 0.04 -0.11 -0.04 1.64 1.62 2z33A8 LEU 81 HB3 0.16 -0.17 -0.15 -0.04 1.64 1.43 2z33A8 LEU 81 HG 0.08 0.09 -0.08 -0.04 1.64 1.69 2z33A8 LEU 81 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.89 2z33A8 LEU 81 HD23 0.09 0.01 -0.17 -0.04 0.89 0.78 2z33A8 GLU 82 H 0.04 0.35 -0.30 -0.55 8.60 8.15 2z33A8 GLU 82 HA 0.02 -0.17 0.57 -0.75 4.29 3.96 2z33A8 GLU 82 HB2 0.02 0.07 0.14 -0.04 2.09 2.29 2z33A8 GLU 82 HB3 0.03 0.23 0.18 -0.04 1.99 2.38 2z33A8 GLU 82 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.14 2z33A8 GLU 82 HG3 0.01 -0.09 0.05 -0.04 2.34 2.27 2z33A8 PRO 83 HA 0.03 -0.02 0.73 -0.51 4.44 4.66 2z33A8 PRO 83 HB2 0.04 0.08 0.07 -0.04 2.28 2.43 2z33A8 PRO 83 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2z33A8 PRO 83 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 2z33A8 PRO 83 HG3 0.03 -0.03 0.08 -0.04 2.03 2.07 2z33A8 PRO 83 HD2 0.05 0.31 -0.04 -0.04 3.68 3.96 2z33A8 PRO 83 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 2z33A8 GLY 84 H 0.03 0.10 0.17 -0.55 8.43 8.18 2z33A8 GLY 84 HA2 0.04 -0.03 0.34 -0.51 4.01 3.85 2z33A8 GLY 84 HA3 0.12 0.14 0.61 -0.51 4.01 4.37 2z33A8 GLY 85 H -0.01 0.42 -0.33 -0.55 8.43 7.97 2z33A8 GLY 85 HA2 -0.06 -0.00 0.38 -0.51 4.01 3.81 2z33A8 GLY 85 HA3 -0.14 0.02 0.29 -0.51 4.01 3.66 2z33A8 HIS 86 H 0.02 0.69 0.02 -0.55 8.41 8.59 2z33A8 HIS 86 HA 0.01 0.12 0.85 -0.75 4.63 4.86 2z33A8 HIS 86 HB2 0.05 0.07 0.01 -0.04 3.26 3.36 2z33A8 HIS 86 HB3 0.05 -0.08 0.12 -0.04 3.20 3.25 2z33A8 HIS 86 HD2 0.00 -0.06 0.03 -0.04 6.97 6.90 2z33A8 HIS 86 HE1 0.02 -0.07 0.00 -0.04 7.75 7.67 2z33A8 ASP 87 H 0.03 0.22 -0.19 -0.55 8.40 7.91 2z33A8 ASP 87 HA 0.05 0.07 0.48 -0.75 4.63 4.47 2z33A8 ASP 87 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2z33A8 ASP 87 HB3 0.03 0.17 -0.02 -0.04 2.70 2.84 2z33A8 ARG 88 H -0.03 0.14 -0.37 -0.55 8.46 7.65 2z33A8 ARG 88 HA -0.08 0.07 0.28 -0.75 4.34 3.85 2z33A8 ARG 88 HB2 0.02 -0.02 0.00 -0.04 1.90 1.86 2z33A8 ARG 88 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 2z33A8 ARG 88 HG2 -0.04 0.10 -0.03 -0.04 1.67 1.65 2z33A8 ARG 88 HG3 0.03 -0.09 -0.16 -0.04 1.67 1.41 2z33A8 ARG 88 HD2 0.00 0.09 0.04 -0.04 3.22 3.31 2z33A8 ARG 88 HD3 0.10 -0.06 -0.01 -0.04 3.22 3.22 2z33A8 MET 89 H -0.07 0.33 -0.37 -0.55 8.47 7.81 2z33A8 MET 89 HA -0.27 -0.03 0.55 -0.75 4.52 4.01 2z33A8 MET 89 HB2 -0.29 0.09 0.04 -0.04 2.15 1.96 2z33A8 MET 89 HB3 -0.99 -0.06 0.13 -0.04 2.03 1.07 2z33A8 MET 89 HG2 -0.12 -0.08 0.10 -0.04 2.63 2.48 2z33A8 MET 89 HG3 -0.02 -0.01 0.10 -0.04 2.56 2.59 2z33A8 MET 89 HE3 -0.47 -0.03 -0.02 -0.04 2.10 1.54 2z33A8 VAL 90 H -0.05 0.30 -0.22 -0.55 8.24 7.72 2z33A8 VAL 90 HA -0.02 0.08 0.62 -0.75 4.13 4.04 2z33A8 VAL 90 HB 0.00 0.13 0.21 -0.04 2.12 2.42 2z33A8 VAL 90 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.74 2z33A8 VAL 90 HG23 0.14 0.00 -0.03 -0.04 0.95 1.02 2z33A8 GLN 91 H -0.07 0.68 0.44 -0.55 8.47 8.98 2z33A8 GLN 91 HA -0.04 0.13 0.75 -0.75 4.36 4.44 2z33A8 GLN 91 HB2 -0.10 -0.03 -0.04 -0.04 2.15 1.94 2z33A8 GLN 91 HB3 -0.10 -0.04 -0.03 -0.04 2.02 1.80 2z33A8 GLN 91 HG2 -0.28 0.01 -0.17 -0.04 2.40 1.91 2z33A8 GLN 91 HG3 -0.28 0.08 -0.61 -0.04 2.39 1.55 2z33A8 GLN 91 HE21 -0.99 0.54 0.07 -0.04 6.97 6.54 2z33A8 GLN 91 HE22 -2.62 -0.14 -0.06 -0.04 7.69 4.83 2z33A8 THR 92 H 0.02 0.19 0.18 -0.55 8.28 8.12 2z33A8 THR 92 HA 0.10 0.17 0.90 -0.75 4.39 4.80 2z33A8 THR 92 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 2z33A8 THR 92 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.90 2z33A8 VAL 93 H -0.16 0.81 0.29 -0.55 8.24 8.63 2z33A8 VAL 93 HA -0.04 0.14 0.84 -0.75 4.13 4.32 2z33A8 VAL 93 HB -0.06 -0.12 -0.08 -0.04 2.12 1.82 2z33A8 VAL 93 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.77 2z33A8 VAL 93 HG23 0.00 0.02 -0.29 -0.04 0.95 0.65 2z33A8 ARG 94 H -0.04 0.22 0.07 -0.55 8.46 8.16 2z33A8 ARG 94 HA -0.07 -0.02 0.37 -0.75 4.34 3.87 2z33A8 ARG 94 HB2 -0.02 0.04 0.09 -0.04 1.90 1.96 2z33A8 ARG 94 HB3 -0.02 0.03 0.13 -0.04 1.80 1.90 2z33A8 ARG 94 HG2 -0.02 0.03 -0.20 -0.04 1.67 1.44 2z33A8 ARG 94 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 2z33A8 ARG 94 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2z33A8 ARG 94 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2z33A8 GLY 95 H -0.06 0.12 0.18 -0.55 8.43 8.13 2z33A8 GLY 95 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.80 2z33A8 GLY 95 HA3 -0.03 0.14 0.55 -0.51 4.01 4.16 2z33A8 THR 96 H -0.08 0.27 -0.24 -0.55 8.28 7.68 2z33A8 THR 96 HA -0.03 0.12 0.87 -0.75 4.39 4.59 2z33A8 THR 96 HB -0.05 0.00 -0.07 -0.04 4.32 4.16 2z33A8 THR 96 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.92 2z33A8 GLY 97 H -0.17 0.65 0.24 -0.55 8.43 8.61 2z33A8 GLY 97 HA2 -0.41 -0.06 0.46 -0.51 4.01 3.49 2z33A8 GLY 97 HA3 -0.04 0.20 0.48 -0.51 4.01 4.14 2z33A8 TYR 98 H 0.23 0.67 0.31 -0.55 8.29 8.94 2z33A8 TYR 98 HA 0.09 0.14 1.10 -0.75 4.56 5.14 2z33A8 TYR 98 HB2 0.41 -0.02 -0.00 -0.04 3.06 3.41 2z33A8 TYR 98 HB3 0.11 0.15 0.09 -0.04 2.98 3.29 2z33A8 TYR 98 HD2 0.13 0.08 -0.13 -0.04 7.15 7.18 2z33A8 TYR 98 HE2 0.07 -0.05 -0.11 -0.04 6.85 6.72 2z33A8 ARG 99 H 0.15 0.80 0.40 -0.55 8.46 9.26 2z33A8 ARG 99 HA 0.28 0.27 0.83 -0.75 4.34 4.97 2z33A8 ARG 99 HB2 0.10 -0.06 -0.33 -0.04 1.90 1.57 2z33A8 ARG 99 HB3 0.04 -0.02 -0.13 -0.04 1.80 1.65 2z33A8 ARG 99 HG2 0.05 0.03 -0.24 -0.04 1.67 1.47 2z33A8 ARG 99 HG3 0.11 -0.02 -0.12 -0.04 1.67 1.60 2z33A8 ARG 99 HD2 0.04 -0.03 -0.23 -0.04 3.22 2.96 2z33A8 ARG 99 HD3 0.02 -0.01 -0.18 -0.04 3.22 3.01 2z33A8 PHE 100 H 0.23 0.23 0.27 -0.55 8.34 8.52 2z33A8 PHE 100 HA -0.21 0.32 0.93 -0.75 4.62 4.91 2z33A8 PHE 100 HB2 -0.50 -0.03 -0.05 -0.04 3.15 2.53 2z33A8 PHE 100 HB3 0.05 0.12 0.09 -0.04 3.06 3.28 2z33A8 PHE 100 HD2 -0.15 0.03 -0.21 -0.04 7.28 6.92 2z33A8 PHE 100 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.19 2z33A8 PHE 100 HZ 0.00 0.02 -0.10 -0.04 7.32 7.20 2z33A8 SER 101 H -0.46 0.49 0.26 -0.55 8.46 8.21 2z33A8 SER 101 HA -0.03 0.09 1.04 -0.75 4.49 4.84 2z33A8 SER 101 HB2 -0.01 0.03 -0.11 -0.04 3.95 3.82 2z33A8 SER 101 HB3 -0.11 0.12 0.09 -0.04 3.93 3.99 2z33A8 THR 102 H 0.01 0.20 0.15 -0.55 8.28 8.09 2z33A8 THR 102 HA -0.05 0.19 0.65 -0.75 4.39 4.43 2z33A8 THR 102 HB 0.00 0.02 0.17 -0.04 4.32 4.47 2z33A8 THR 102 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2z33A8 ARG 103 H 0.13 0.03 -0.21 -0.55 8.46 7.85 2z33A8 ARG 103 HA -0.06 0.21 0.76 -0.75 4.34 4.49 2z33A8 ARG 103 HB2 0.05 -0.03 -0.01 -0.04 1.90 1.86 2z33A8 ARG 103 HB3 -0.24 0.04 0.07 -0.04 1.80 1.62 2z33A8 ARG 103 HG2 -0.04 0.06 -0.01 -0.04 1.67 1.63 2z33A8 ARG 103 HG3 0.02 -0.10 -0.14 -0.04 1.67 1.40 2z33A8 ARG 103 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2z33A8 ARG 103 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2z33A8 PHE 104 H 0.18 0.07 -0.29 -0.55 8.34 7.74 2z33A8 PHE 104 HA -0.05 0.21 0.51 -0.75 4.62 4.54 2z33A8 PHE 104 HB2 -0.10 0.05 -0.13 -0.04 3.15 2.94 2z33A8 PHE 104 HB3 -0.06 0.01 -0.12 -0.04 3.06 2.85 2z33A8 PHE 104 HD2 -0.05 -0.10 -0.12 -0.04 7.28 6.96 2z33A8 PHE 104 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.21 2z33A8 PHE 104 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18