============================================================================= 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 5.864 39.247 24.488 -99.200 -91.000 PHE 35 1.000 1.501 34.940 24.978 -99.200 -91.000 HIS 39 0.900 -0.424 34.979 31.301 -99.200 -91.000 PHE 40 1.000 -8.853 34.938 33.000 -99.200 -91.000 PHE 41 1.000 -9.981 30.635 27.395 -99.200 -91.000 HIS 44 0.900 -7.934 32.051 35.691 -99.200 -91.000 TYR 49 0.840 -13.108 31.732 33.872 -99.200 -91.000 HIS 57 0.900 -11.706 37.902 34.769 -99.200 -91.000 TRP 59 1.040 -10.654 41.991 23.875 -99.200 -91.000 TRP6 59 1.020 -11.133 39.691 24.196 -99.200 -91.000 TYR 64 0.840 -14.773 52.275 23.950 -99.200 -91.000 HIS 73 0.900 -9.529 38.624 19.067 -99.200 -91.000 HIS 86 0.900 -1.480 20.370 22.226 -99.200 -91.000 TYR 98 0.840 -16.644 30.691 23.713 -99.200 -91.000 PHE 100 1.000 -6.870 25.885 27.585 -99.200 -91.000 PHE 104 1.000 -10.976 17.651 24.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z33A3 MET 1 HA -0.00 -0.04 0.14 -0.75 4.52 3.85 2z33A3 MET 1 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 2z33A3 MET 1 HB3 -0.01 -0.12 0.18 -0.04 2.03 2.04 2z33A3 MET 1 HG2 -0.01 -0.01 0.06 -0.04 2.63 2.63 2z33A3 MET 1 HG3 -0.01 0.01 0.05 -0.04 2.56 2.57 2z33A3 MET 1 HE3 -0.03 0.00 0.03 -0.04 2.10 2.07 2z33A3 ALA 2 H -0.00 0.12 0.12 -0.55 8.40 8.10 2z33A3 ALA 2 HA 0.00 0.08 0.36 -0.75 4.34 4.03 2z33A3 ALA 2 HB3 0.00 0.03 0.01 -0.04 1.41 1.42 2z33A3 VAL 3 H 0.00 0.04 -0.08 -0.55 8.24 7.65 2z33A3 VAL 3 HA 0.00 0.17 0.60 -0.75 4.13 4.15 2z33A3 VAL 3 HB -0.00 0.10 -0.09 -0.04 2.12 2.09 2z33A3 VAL 3 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2z33A3 VAL 3 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.95 2z33A3 GLU 4 H 0.00 0.21 0.03 -0.55 8.60 8.30 2z33A3 GLU 4 HA 0.00 0.10 0.30 -0.75 4.29 3.94 2z33A3 GLU 4 HB2 0.00 -0.15 0.15 -0.04 2.09 2.04 2z33A3 GLU 4 HB3 0.00 0.17 0.07 -0.04 1.99 2.19 2z33A3 GLU 4 HG2 0.00 -0.07 -0.16 -0.04 2.34 2.06 2z33A3 GLU 4 HG3 0.00 0.17 -0.13 -0.04 2.34 2.34 2z33A3 GLU 5 H 0.00 0.09 0.14 -0.55 8.60 8.28 2z33A3 GLU 5 HA 0.01 0.18 0.68 -0.75 4.29 4.41 2z33A3 GLU 5 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2z33A3 GLU 5 HB3 0.00 -0.05 0.09 -0.04 1.99 2.00 2z33A3 GLU 5 HG2 0.00 0.08 -0.06 -0.04 2.34 2.33 2z33A3 GLU 5 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2z33A3 VAL 6 H 0.00 -0.07 0.03 -0.55 8.24 7.65 2z33A3 VAL 6 HA 0.00 0.21 0.59 -0.75 4.13 4.17 2z33A3 VAL 6 HB 0.01 0.05 -0.11 -0.04 2.12 2.03 2z33A3 VAL 6 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2z33A3 VAL 6 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 2z33A3 ILE 7 H -0.00 0.72 0.38 -0.55 8.25 8.80 2z33A3 ILE 7 HA 0.00 0.12 0.68 -0.75 4.18 4.23 2z33A3 ILE 7 HB 0.00 -0.06 0.15 -0.04 1.89 1.94 2z33A3 ILE 7 HG12 0.01 0.04 0.00 -0.04 1.49 1.50 2z33A3 ILE 7 HG13 0.01 0.01 -0.17 -0.04 1.21 1.02 2z33A3 ILE 7 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 2z33A3 ILE 7 HD13 0.08 0.00 -0.09 -0.04 0.88 0.82 2z33A3 GLU 8 H 0.00 0.24 0.06 -0.55 8.60 8.36 2z33A3 GLU 8 HA -0.01 0.32 1.06 -0.75 4.29 4.91 2z33A3 GLU 8 HB2 -0.00 -0.05 -0.13 -0.04 2.09 1.87 2z33A3 GLU 8 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.00 2z33A3 GLU 8 HG2 -0.01 -0.06 -0.28 -0.04 2.34 1.95 2z33A3 GLU 8 HG3 -0.01 0.06 -0.23 -0.04 2.34 2.11 2z33A3 MET 9 H -0.02 0.85 0.32 -0.55 8.47 9.07 2z33A3 MET 9 HA -0.01 0.03 0.57 -0.75 4.52 4.35 2z33A3 MET 9 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 2z33A3 MET 9 HB3 0.01 0.12 0.00 -0.04 2.03 2.12 2z33A3 MET 9 HG2 0.06 -0.01 -0.16 -0.04 2.63 2.48 2z33A3 MET 9 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 2z33A3 MET 9 HE3 0.07 0.03 -0.02 -0.04 2.10 2.14 2z33A3 GLN 10 H -0.02 0.18 0.14 -0.55 8.47 8.22 2z33A3 GLN 10 HA -0.00 0.05 0.33 -0.75 4.36 3.99 2z33A3 GLN 10 HB2 -0.07 0.11 -0.09 -0.04 2.15 2.06 2z33A3 GLN 10 HB3 0.05 0.02 0.17 -0.04 2.02 2.21 2z33A3 GLN 10 HG2 -0.03 -0.07 -0.02 -0.04 2.40 2.24 2z33A3 GLN 10 HG3 -0.02 -0.08 -0.04 -0.04 2.39 2.21 2z33A3 GLN 10 HE21 0.03 -0.25 -0.20 -0.04 6.97 6.52 2z33A3 GLN 10 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.62 2z33A3 GLY 11 H -0.04 0.04 -0.25 -0.55 8.43 7.64 2z33A3 GLY 11 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.71 2z33A3 GLY 11 HA3 0.06 0.15 0.60 -0.51 4.01 4.31 2z33A3 LEU 12 H -0.21 0.44 -0.31 -0.55 8.37 7.74 2z33A3 LEU 12 HA -0.11 0.28 1.04 -0.75 4.35 4.80 2z33A3 LEU 12 HB2 -0.71 0.02 -0.04 -0.04 1.64 0.87 2z33A3 LEU 12 HB3 -0.17 0.07 0.13 -0.04 1.64 1.63 2z33A3 LEU 12 HG -0.01 -0.01 -0.19 -0.04 1.64 1.38 2z33A3 LEU 12 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 2z33A3 LEU 12 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 2z33A3 SER 13 H -0.01 0.80 0.37 -0.55 8.46 9.08 2z33A3 SER 13 HA -0.00 0.32 1.14 -0.75 4.49 5.19 2z33A3 SER 13 HB2 -0.00 -0.06 -0.19 -0.04 3.95 3.66 2z33A3 SER 13 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2z33A3 LEU 14 H 0.01 0.73 0.36 -0.55 8.37 8.92 2z33A3 LEU 14 HA 0.07 0.24 1.00 -0.75 4.35 4.91 2z33A3 LEU 14 HB2 -0.03 0.00 -0.15 -0.04 1.64 1.42 2z33A3 LEU 14 HB3 -0.05 0.06 0.09 -0.04 1.64 1.70 2z33A3 LEU 14 HG -0.01 0.02 -0.24 -0.04 1.64 1.37 2z33A3 LEU 14 HD13 -0.53 0.01 -0.22 -0.04 0.93 0.15 2z33A3 LEU 14 HD23 -0.26 -0.01 -0.29 -0.04 0.89 0.28 2z33A3 ASP 15 H 0.14 0.64 0.20 -0.55 8.40 8.84 2z33A3 ASP 15 HA 0.03 0.21 0.82 -0.75 4.63 4.93 2z33A3 ASP 15 HB2 0.02 0.06 -0.05 -0.04 2.71 2.69 2z33A3 ASP 15 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 2z33A3 PRO 16 HA 0.29 0.10 0.40 -0.51 4.44 4.71 2z33A3 PRO 16 HB2 -0.02 0.01 0.02 -0.04 2.28 2.26 2z33A3 PRO 16 HB3 -0.16 0.06 0.05 -0.04 2.02 1.92 2z33A3 PRO 16 HG2 -0.15 0.13 0.07 -0.04 2.03 2.04 2z33A3 PRO 16 HG3 -0.61 0.03 -0.01 -0.04 2.03 1.39 2z33A3 PRO 16 HD2 -0.02 0.14 0.16 -0.04 3.68 3.91 2z33A3 PRO 16 HD3 -0.05 0.25 0.08 -0.04 3.65 3.90 2z33A3 THR 17 H 0.02 0.10 -0.18 -0.55 8.28 7.67 2z33A3 THR 17 HA 0.02 0.12 0.32 -0.75 4.39 4.10 2z33A3 THR 17 HB -0.03 -0.06 0.02 -0.04 4.32 4.22 2z33A3 THR 17 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.13 2z33A3 SER 18 H -0.05 0.02 -0.19 -0.55 8.46 7.69 2z33A3 SER 18 HA -0.32 0.19 0.61 -0.75 4.49 4.23 2z33A3 SER 18 HB2 -0.13 0.04 0.09 -0.04 3.95 3.91 2z33A3 SER 18 HB3 -0.10 -0.02 -0.01 -0.04 3.93 3.76 2z33A3 HIS 19 H -0.07 0.17 -0.35 -0.55 8.41 7.62 2z33A3 HIS 19 HA -1.09 0.05 0.24 -0.75 4.63 3.07 2z33A3 HIS 19 HB2 -0.33 0.11 0.13 -0.04 3.26 3.13 2z33A3 HIS 19 HB3 -0.73 -0.09 0.13 -0.04 3.20 2.47 2z33A3 HIS 19 HD2 -0.17 -0.05 -0.04 -0.04 6.97 6.66 2z33A3 HIS 19 HE1 -0.09 -0.01 -0.00 -0.04 7.75 7.61 2z33A3 ARG 20 H -0.02 0.12 -0.10 -0.55 8.46 7.90 2z33A3 ARG 20 HA 0.01 0.19 0.69 -0.75 4.34 4.48 2z33A3 ARG 20 HB2 -0.05 0.13 -0.25 -0.04 1.90 1.69 2z33A3 ARG 20 HB3 -0.00 -0.11 -0.04 -0.04 1.80 1.60 2z33A3 ARG 20 HG2 0.02 0.01 -0.22 -0.04 1.67 1.43 2z33A3 ARG 20 HG3 0.00 0.08 -0.02 -0.04 1.67 1.69 2z33A3 ARG 20 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.11 2z33A3 ARG 20 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 2z33A3 VAL 21 H 0.11 0.27 0.17 -0.55 8.24 8.24 2z33A3 VAL 21 HA 0.10 0.25 1.05 -0.75 4.13 4.77 2z33A3 VAL 21 HB 0.11 -0.03 0.01 -0.04 2.12 2.16 2z33A3 VAL 21 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 2z33A3 VAL 21 HG23 0.23 -0.00 -0.22 -0.04 0.95 0.91 2z33A3 MET 22 H 0.04 0.84 0.40 -0.55 8.47 9.20 2z33A3 MET 22 HA 0.04 0.22 0.92 -0.75 4.52 4.95 2z33A3 MET 22 HB2 0.02 -0.08 0.07 -0.04 2.15 2.12 2z33A3 MET 22 HB3 0.03 0.17 -0.15 -0.04 2.03 2.04 2z33A3 MET 22 HG2 0.03 -0.06 -0.27 -0.04 2.63 2.29 2z33A3 MET 22 HG3 0.02 -0.03 -0.14 -0.04 2.56 2.37 2z33A3 MET 22 HE3 0.02 0.02 -0.36 -0.04 2.10 1.74 2z33A3 ALA 23 H 0.05 0.72 0.20 -0.55 8.40 8.83 2z33A3 ALA 23 HA 0.07 0.29 1.01 -0.75 4.34 4.95 2z33A3 ALA 23 HB3 0.17 0.02 0.14 -0.04 1.41 1.70 2z33A3 GLY 24 H 0.05 0.49 0.17 -0.55 8.43 8.60 2z33A3 GLY 24 HA2 0.03 0.00 0.33 -0.51 4.01 3.87 2z33A3 GLY 24 HA3 0.04 0.01 0.74 -0.51 4.01 4.29 2z33A3 GLU 25 H 0.03 0.15 0.19 -0.55 8.60 8.41 2z33A3 GLU 25 HA 0.02 0.14 0.66 -0.75 4.29 4.36 2z33A3 GLU 25 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 2z33A3 GLU 25 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 2z33A3 GLU 25 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2z33A3 GLU 25 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.18 2z33A3 GLU 26 H 0.03 0.42 -0.12 -0.55 8.60 8.38 2z33A3 GLU 26 HA 0.02 0.10 0.53 -0.75 4.29 4.19 2z33A3 GLU 26 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 2z33A3 GLU 26 HB3 0.04 0.09 0.23 -0.04 1.99 2.31 2z33A3 GLU 26 HG2 0.03 0.03 -0.08 -0.04 2.34 2.27 2z33A3 GLU 26 HG3 0.03 0.05 -0.31 -0.04 2.34 2.06 2z33A3 PRO 27 HA 0.03 0.13 0.76 -0.51 4.44 4.85 2z33A3 PRO 27 HB2 0.01 0.05 0.03 -0.04 2.28 2.34 2z33A3 PRO 27 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 2z33A3 PRO 27 HG2 0.01 -0.00 0.18 -0.04 2.03 2.18 2z33A3 PRO 27 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2z33A3 PRO 27 HD2 0.02 0.04 0.27 -0.04 3.68 3.97 2z33A3 PRO 27 HD3 0.01 0.35 0.27 -0.04 3.65 4.24 2z33A3 LEU 28 H 0.05 0.59 0.38 -0.55 8.37 8.83 2z33A3 LEU 28 HA 0.04 0.11 0.63 -0.75 4.35 4.37 2z33A3 LEU 28 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 2z33A3 LEU 28 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 2z33A3 LEU 28 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 2z33A3 LEU 28 HD13 0.09 -0.00 -0.13 -0.04 0.93 0.85 2z33A3 LEU 28 HD23 0.05 0.03 -0.17 -0.04 0.89 0.75 2z33A3 GLU 29 H 0.04 0.25 0.21 -0.55 8.60 8.54 2z33A3 GLU 29 HA 0.04 0.14 0.93 -0.75 4.29 4.65 2z33A3 GLU 29 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2z33A3 GLU 29 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2z33A3 GLU 29 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 2z33A3 GLU 29 HG3 0.02 0.06 -0.39 -0.04 2.34 1.99 2z33A3 MET 30 H 0.05 0.32 0.20 -0.55 8.47 8.49 2z33A3 MET 30 HA 0.05 0.10 0.49 -0.75 4.52 4.40 2z33A3 MET 30 HB2 0.07 -0.15 0.12 -0.04 2.15 2.15 2z33A3 MET 30 HB3 0.07 0.14 -0.14 -0.04 2.03 2.06 2z33A3 MET 30 HG2 0.14 0.01 -0.16 -0.04 2.63 2.58 2z33A3 MET 30 HG3 0.15 0.07 -0.21 -0.04 2.56 2.53 2z33A3 MET 30 HE3 0.08 0.02 -0.23 -0.04 2.10 1.92 2z33A3 GLY 31 H 0.06 0.06 0.15 -0.55 8.43 8.15 2z33A3 GLY 31 HA2 0.02 0.27 0.83 -0.51 4.01 4.62 2z33A3 GLY 31 HA3 0.04 -0.03 0.38 -0.51 4.01 3.89 2z33A3 PRO 32 HA -0.02 0.16 0.26 -0.51 4.44 4.34 2z33A3 PRO 32 HB2 -0.10 0.08 0.01 -0.04 2.28 2.22 2z33A3 PRO 32 HB3 -0.12 0.12 0.11 -0.04 2.02 2.08 2z33A3 PRO 32 HG2 -0.05 -0.02 0.12 -0.04 2.03 2.04 2z33A3 PRO 32 HG3 -0.05 0.11 0.10 -0.04 2.03 2.15 2z33A3 PRO 32 HD2 -0.00 0.08 0.27 -0.04 3.68 3.99 2z33A3 PRO 32 HD3 -0.03 0.26 0.23 -0.04 3.65 4.07 2z33A3 THR 33 H -0.08 0.12 -0.11 -0.55 8.28 7.66 2z33A3 THR 33 HA -0.38 0.17 0.56 -0.75 4.39 3.98 2z33A3 THR 33 HB -0.30 -0.04 0.01 -0.04 4.32 3.95 2z33A3 THR 33 HG23 -1.13 0.02 -0.07 -0.04 1.22 0.00 2z33A3 GLU 34 H -0.04 0.06 -0.24 -0.55 8.60 7.82 2z33A3 GLU 34 HA -0.08 0.07 0.45 -0.75 4.29 3.97 2z33A3 GLU 34 HB2 0.05 0.02 0.12 -0.04 2.09 2.25 2z33A3 GLU 34 HB3 0.04 0.07 -0.03 -0.04 1.99 2.03 2z33A3 GLU 34 HG2 0.09 0.06 -0.11 -0.04 2.34 2.34 2z33A3 GLU 34 HG3 0.15 0.06 0.04 -0.04 2.34 2.55 2z33A3 PHE 35 H 0.10 0.53 -0.17 -0.55 8.34 8.24 2z33A3 PHE 35 HA -0.05 0.03 0.31 -0.75 4.62 4.16 2z33A3 PHE 35 HB2 -0.06 0.05 -0.05 -0.04 3.15 3.06 2z33A3 PHE 35 HB3 -0.11 0.09 0.08 -0.04 3.06 3.07 2z33A3 PHE 35 HD2 -0.07 0.01 -0.22 -0.04 7.28 6.97 2z33A3 PHE 35 HE2 -0.09 -0.00 -0.31 -0.04 7.38 6.94 2z33A3 PHE 35 HZ -0.09 -0.01 -0.51 -0.04 7.32 6.67 2z33A3 LYS 36 H -0.03 0.52 -0.16 -0.55 8.42 8.20 2z33A3 LYS 36 HA -0.03 0.04 0.37 -0.75 4.32 3.94 2z33A3 LYS 36 HB2 -0.09 0.09 0.14 -0.04 1.87 1.96 2z33A3 LYS 36 HB3 -0.30 -0.00 0.10 -0.04 1.79 1.55 2z33A3 LYS 36 HG2 -0.15 -0.02 -0.05 -0.04 1.46 1.20 2z33A3 LYS 36 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.40 2z33A3 LYS 36 HD2 -0.14 -0.07 0.00 -0.04 1.69 1.44 2z33A3 LYS 36 HD3 -0.27 0.02 -0.05 -0.04 1.68 1.35 2z33A3 LYS 36 HE2 -0.11 0.12 0.09 -0.04 2.99 3.06 2z33A3 LYS 36 HE3 -0.05 -0.09 0.02 -0.04 2.99 2.82 2z33A3 LEU 37 H -0.30 0.49 -0.21 -0.55 8.37 7.80 2z33A3 LEU 37 HA -0.33 0.03 0.49 -0.75 4.35 3.79 2z33A3 LEU 37 HB2 -0.49 0.00 0.06 -0.04 1.64 1.17 2z33A3 LEU 37 HB3 -0.20 0.10 0.12 -0.04 1.64 1.62 2z33A3 LEU 37 HG -0.04 0.02 -0.24 -0.04 1.64 1.34 2z33A3 LEU 37 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 2z33A3 LEU 37 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.84 2z33A3 LEU 38 H -0.17 0.63 -0.15 -0.55 8.37 8.14 2z33A3 LEU 38 HA -0.04 -0.02 0.40 -0.75 4.35 3.93 2z33A3 LEU 38 HB2 -0.09 0.03 0.04 -0.04 1.64 1.58 2z33A3 LEU 38 HB3 -0.29 0.08 0.08 -0.04 1.64 1.47 2z33A3 LEU 38 HG -0.18 -0.00 -0.21 -0.04 1.64 1.20 2z33A3 LEU 38 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.63 2z33A3 LEU 38 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.65 2z33A3 HIS 39 H -0.27 0.67 -0.16 -0.55 8.41 8.11 2z33A3 HIS 39 HA -0.25 -0.02 0.36 -0.75 4.63 3.97 2z33A3 HIS 39 HB2 -0.43 0.01 0.04 -0.04 3.26 2.85 2z33A3 HIS 39 HB3 -0.18 0.15 0.09 -0.04 3.20 3.22 2z33A3 HIS 39 HD2 -0.11 -0.04 0.03 -0.04 6.97 6.81 2z33A3 HIS 39 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.68 2z33A3 PHE 40 H -0.07 0.38 -0.33 -0.55 8.34 7.77 2z33A3 PHE 40 HA -0.22 0.04 0.48 -0.75 4.62 4.17 2z33A3 PHE 40 HB2 -0.31 0.07 0.06 -0.04 3.15 2.93 2z33A3 PHE 40 HB3 -0.51 0.05 0.07 -0.04 3.06 2.64 2z33A3 PHE 40 HD2 -0.51 0.01 -0.14 -0.04 7.28 6.61 2z33A3 PHE 40 HE2 -1.03 -0.02 -0.08 -0.04 7.38 6.20 2z33A3 PHE 40 HZ -1.20 -0.03 -0.06 -0.04 7.32 5.99 2z33A3 PHE 41 H -0.21 0.51 -0.11 -0.55 8.34 7.98 2z33A3 PHE 41 HA -0.19 0.08 0.46 -0.75 4.62 4.22 2z33A3 PHE 41 HB2 -0.65 0.07 0.11 -0.04 3.15 2.65 2z33A3 PHE 41 HB3 -1.36 -0.07 -0.09 -0.04 3.06 1.50 2z33A3 PHE 41 HD2 -0.12 0.04 -0.12 -0.04 7.28 7.04 2z33A3 PHE 41 HE2 0.08 -0.03 -0.14 -0.04 7.38 7.25 2z33A3 PHE 41 HZ 0.10 -0.08 -0.11 -0.04 7.32 7.19 2z33A3 MET 42 H -0.16 0.72 -0.11 -0.55 8.47 8.38 2z33A3 MET 42 HA 0.14 -0.02 0.30 -0.75 4.52 4.18 2z33A3 MET 42 HB2 -0.02 0.09 0.06 -0.04 2.15 2.25 2z33A3 MET 42 HB3 0.02 -0.07 -0.04 -0.04 2.03 1.91 2z33A3 MET 42 HG2 -0.15 0.12 -0.05 -0.04 2.63 2.51 2z33A3 MET 42 HG3 -0.06 -0.07 -0.13 -0.04 2.56 2.25 2z33A3 MET 42 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 2z33A3 THR 43 H -0.18 0.39 -0.34 -0.55 8.28 7.60 2z33A3 THR 43 HA -0.21 0.06 0.69 -0.75 4.39 4.17 2z33A3 THR 43 HB -0.52 -0.08 0.14 -0.04 4.32 3.82 2z33A3 THR 43 HG23 -0.16 -0.00 0.00 -0.04 1.22 1.02 2z33A3 HIS 44 H -0.10 0.32 -0.59 -0.55 8.41 7.50 2z33A3 HIS 44 HA -0.03 0.11 0.70 -0.75 4.63 4.65 2z33A3 HIS 44 HB2 -0.41 -0.01 0.12 -0.04 3.26 2.92 2z33A3 HIS 44 HB3 0.08 -0.09 0.08 -0.04 3.20 3.22 2z33A3 HIS 44 HD2 -0.03 -0.05 -0.01 -0.04 6.97 6.83 2z33A3 HIS 44 HE1 -0.79 -0.06 -0.05 -0.04 7.75 6.81 2z33A3 PRO 45 HA 0.32 0.10 0.66 -0.51 4.44 5.02 2z33A3 PRO 45 HB2 0.08 -0.13 0.03 -0.04 2.28 2.21 2z33A3 PRO 45 HB3 0.20 0.03 0.01 -0.04 2.02 2.23 2z33A3 PRO 45 HG2 0.06 -0.01 0.00 -0.04 2.03 2.04 2z33A3 PRO 45 HG3 0.06 0.03 0.00 -0.04 2.03 2.08 2z33A3 PRO 45 HD2 0.01 0.12 -0.07 -0.04 3.68 3.70 2z33A3 PRO 45 HD3 0.06 0.26 -0.18 -0.04 3.65 3.75 2z33A3 GLU 46 H 0.15 0.77 0.43 -0.55 8.60 9.40 2z33A3 GLU 46 HA 0.10 -0.06 0.33 -0.75 4.29 3.91 2z33A3 GLU 46 HB2 0.06 0.18 -0.17 -0.04 2.09 2.11 2z33A3 GLU 46 HB3 0.05 -0.03 0.17 -0.04 1.99 2.14 2z33A3 GLU 46 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 2z33A3 GLU 46 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2z33A3 ARG 47 H 0.22 0.23 -0.02 -0.55 8.46 8.34 2z33A3 ARG 47 HA 0.05 0.04 0.58 -0.75 4.34 4.26 2z33A3 ARG 47 HB2 0.10 0.13 -0.22 -0.04 1.90 1.87 2z33A3 ARG 47 HB3 0.24 0.07 -0.14 -0.04 1.80 1.93 2z33A3 ARG 47 HG2 -0.27 0.06 -0.10 -0.04 1.67 1.32 2z33A3 ARG 47 HG3 -0.04 -0.06 0.09 -0.04 1.67 1.62 2z33A3 ARG 47 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2z33A3 ARG 47 HD3 0.06 0.02 -0.06 -0.04 3.22 3.20 2z33A3 VAL 48 H -0.05 0.13 0.10 -0.55 8.24 7.87 2z33A3 VAL 48 HA 0.15 0.27 0.68 -0.75 4.13 4.48 2z33A3 VAL 48 HB -0.02 -0.02 0.01 -0.04 2.12 2.05 2z33A3 VAL 48 HG13 0.05 -0.00 -0.34 -0.04 0.97 0.64 2z33A3 VAL 48 HG23 0.04 -0.00 -0.15 -0.04 0.95 0.80 2z33A3 TYR 49 H 0.32 0.69 0.36 -0.55 8.29 9.11 2z33A3 TYR 49 HA 0.13 0.04 0.86 -0.75 4.56 4.83 2z33A3 TYR 49 HB2 0.32 0.02 0.10 -0.04 3.06 3.47 2z33A3 TYR 49 HB3 0.19 -0.06 0.00 -0.04 2.98 3.07 2z33A3 TYR 49 HD2 0.26 -0.02 -0.06 -0.04 7.15 7.29 2z33A3 TYR 49 HE2 0.15 0.06 -0.08 -0.04 6.85 6.93 2z33A3 SER 50 H 0.11 0.13 0.19 -0.55 8.46 8.35 2z33A3 SER 50 HA 0.04 0.26 0.93 -0.75 4.49 4.97 2z33A3 SER 50 HB2 0.00 -0.07 0.24 -0.04 3.95 4.07 2z33A3 SER 50 HB3 0.01 0.22 0.24 -0.04 3.93 4.35 2z33A3 ARG 51 H 0.01 0.22 0.19 -0.55 8.46 8.34 2z33A3 ARG 51 HA 0.11 0.12 0.51 -0.75 4.34 4.32 2z33A3 ARG 51 HB2 -0.02 -0.02 0.17 -0.04 1.90 1.99 2z33A3 ARG 51 HB3 -0.02 0.08 0.16 -0.04 1.80 1.97 2z33A3 ARG 51 HG2 0.23 0.00 0.05 -0.04 1.67 1.91 2z33A3 ARG 51 HG3 0.00 -0.01 0.09 -0.04 1.67 1.71 2z33A3 ARG 51 HD2 -0.02 0.00 0.01 -0.04 3.22 3.16 2z33A3 ARG 51 HD3 0.04 0.10 -0.01 -0.04 3.22 3.31 2z33A3 GLU 52 H -0.02 0.08 -0.10 -0.55 8.60 8.02 2z33A3 GLU 52 HA -0.08 0.10 0.47 -0.75 4.29 4.02 2z33A3 GLU 52 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 2z33A3 GLU 52 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.99 2z33A3 GLU 52 HG2 -0.06 0.04 -0.18 -0.04 2.34 2.10 2z33A3 GLU 52 HG3 -0.06 0.02 0.04 -0.04 2.34 2.31 2z33A3 GLN 53 H 0.03 0.06 -0.23 -0.55 8.47 7.79 2z33A3 GLN 53 HA -0.17 0.09 0.47 -0.75 4.36 4.00 2z33A3 GLN 53 HB2 0.26 0.04 0.15 -0.04 2.15 2.56 2z33A3 GLN 53 HB3 0.33 0.10 0.04 -0.04 2.02 2.44 2z33A3 GLN 53 HG2 0.05 0.07 0.05 -0.04 2.40 2.53 2z33A3 GLN 53 HG3 0.04 -0.12 0.09 -0.04 2.39 2.36 2z33A3 GLN 53 HE21 0.23 0.02 0.04 -0.04 6.97 7.22 2z33A3 GLN 53 HE22 -0.12 0.13 0.08 -0.04 7.69 7.75 2z33A3 LEU 54 H 0.07 0.45 -0.16 -0.55 8.37 8.18 2z33A3 LEU 54 HA -0.19 0.08 0.38 -0.75 4.35 3.87 2z33A3 LEU 54 HB2 0.12 0.01 0.12 -0.04 1.64 1.85 2z33A3 LEU 54 HB3 0.17 -0.03 -0.01 -0.04 1.64 1.73 2z33A3 LEU 54 HG 0.20 0.12 -0.07 -0.04 1.64 1.85 2z33A3 LEU 54 HD13 0.38 -0.03 -0.10 -0.04 0.93 1.14 2z33A3 LEU 54 HD23 -0.24 0.02 -0.08 -0.04 0.89 0.54 2z33A3 LEU 55 H -0.06 0.63 -0.09 -0.55 8.37 8.30 2z33A3 LEU 55 HA 0.08 -0.08 0.46 -0.75 4.35 4.05 2z33A3 LEU 55 HB2 -0.15 0.05 0.17 -0.04 1.64 1.66 2z33A3 LEU 55 HB3 -0.20 0.06 -0.02 -0.04 1.64 1.45 2z33A3 LEU 55 HG -0.46 0.02 0.04 -0.04 1.64 1.20 2z33A3 LEU 55 HD13 -0.25 -0.03 -0.15 -0.04 0.93 0.46 2z33A3 LEU 55 HD23 -1.22 -0.02 -0.08 -0.04 0.89 -0.47 2z33A3 ASN 56 H -0.12 0.46 -0.12 -0.55 8.53 8.20 2z33A3 ASN 56 HA -0.05 0.12 0.21 -0.75 4.76 4.28 2z33A3 ASN 56 HB2 -0.25 0.06 0.12 -0.04 2.88 2.77 2z33A3 ASN 56 HB3 -0.15 -0.04 -0.02 -0.04 2.79 2.54 2z33A3 ASN 56 HD21 -0.11 0.31 0.08 -0.04 7.03 7.27 2z33A3 ASN 56 HD22 -0.07 -0.08 0.03 -0.04 7.74 7.58 2z33A3 HIS 57 H -0.28 0.54 -0.11 -0.55 8.41 8.01 2z33A3 HIS 57 HA -0.20 0.03 0.49 -0.75 4.63 4.20 2z33A3 HIS 57 HB2 -0.93 0.00 0.06 -0.04 3.26 2.36 2z33A3 HIS 57 HB3 -1.07 -0.01 -0.03 -0.04 3.20 2.04 2z33A3 HIS 57 HD2 -0.09 0.01 -0.02 -0.04 6.97 6.82 2z33A3 HIS 57 HE1 0.18 -0.05 -0.02 -0.04 7.75 7.82 2z33A3 VAL 58 H -0.05 0.53 -0.13 -0.55 8.24 8.05 2z33A3 VAL 58 HA -0.20 0.15 0.58 -0.75 4.13 3.91 2z33A3 VAL 58 HB -0.01 0.03 0.12 -0.04 2.12 2.21 2z33A3 VAL 58 HG13 -0.64 -0.03 -0.25 -0.04 0.97 0.01 2z33A3 VAL 58 HG23 -0.40 -0.01 -0.07 -0.04 0.95 0.43 2z33A3 TRP 59 H 0.51 0.19 0.14 -0.55 7.97 8.27 2z33A3 TRP 59 HA -0.11 0.00 0.43 -0.75 4.62 4.19 2z33A3 TRP 59 HB2 -0.10 0.15 0.19 -0.04 3.23 3.44 2z33A3 TRP 59 HB3 -0.09 -0.06 -0.03 -0.04 3.23 3.01 2z33A3 TRP 59 HD1 -0.07 0.00 -0.05 -0.04 7.22 7.06 2z33A3 TRP 59 HE1 -0.07 -0.04 -0.07 -0.04 10.20 9.98 2z33A3 TRP 59 HE3 -0.15 0.17 0.00 -0.04 7.59 7.58 2z33A3 TRP 59 HZ2 -0.20 0.01 -0.14 -0.04 7.44 7.07 2z33A3 TRP 59 HZ3 -0.13 -0.01 -0.19 -0.04 7.13 6.76 2z33A3 TRP 59 HH2 -0.05 -0.03 -0.06 -0.04 7.19 7.01 2z33A3 GLY 60 H 0.12 0.50 -0.07 -0.55 8.43 8.43 2z33A3 GLY 60 HA2 0.01 0.15 0.25 -0.51 4.01 3.90 2z33A3 GLY 60 HA3 0.02 0.06 0.71 -0.51 4.01 4.29 2z33A3 THR 61 H -0.00 0.16 0.16 -0.55 8.28 8.05 2z33A3 THR 61 HA -0.02 0.12 0.47 -0.75 4.39 4.20 2z33A3 THR 61 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 2z33A3 THR 61 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 2z33A3 ASN 62 H 0.00 0.06 -0.11 -0.55 8.53 7.94 2z33A3 ASN 62 HA 0.05 0.20 0.72 -0.75 4.76 4.98 2z33A3 ASN 62 HB2 0.02 -0.01 0.02 -0.04 2.88 2.87 2z33A3 ASN 62 HB3 0.06 0.01 0.12 -0.04 2.79 2.94 2z33A3 ASN 62 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2z33A3 ASN 62 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2z33A3 VAL 63 H -0.01 0.19 -0.48 -0.55 8.24 7.38 2z33A3 VAL 63 HA -0.33 0.10 0.69 -0.75 4.13 3.84 2z33A3 VAL 63 HB 0.01 0.13 -0.21 -0.04 2.12 2.01 2z33A3 VAL 63 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.72 2z33A3 VAL 63 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 2z33A3 TYR 64 H -0.70 0.18 0.07 -0.55 8.29 7.29 2z33A3 TYR 64 HA -0.05 0.15 0.87 -0.75 4.56 4.77 2z33A3 TYR 64 HB2 -0.03 -0.04 -0.07 -0.04 3.06 2.88 2z33A3 TYR 64 HB3 -0.02 0.07 -0.13 -0.04 2.98 2.86 2z33A3 TYR 64 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 2z33A3 TYR 64 HE2 0.00 0.02 0.03 -0.04 6.85 6.86 2z33A3 VAL 65 H -0.03 0.40 0.17 -0.55 8.24 8.24 2z33A3 VAL 65 HA 0.01 0.09 0.46 -0.75 4.13 3.94 2z33A3 VAL 65 HB -0.11 -0.12 0.12 -0.04 2.12 1.97 2z33A3 VAL 65 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.83 2z33A3 VAL 65 HG23 -0.43 0.02 -0.20 -0.04 0.95 0.30 2z33A3 GLU 66 H -0.05 0.13 0.13 -0.55 8.60 8.26 2z33A3 GLU 66 HA -0.05 0.16 0.61 -0.75 4.29 4.26 2z33A3 GLU 66 HB2 -0.04 -0.04 0.04 -0.04 2.09 2.01 2z33A3 GLU 66 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.94 2z33A3 GLU 66 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 2z33A3 GLU 66 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2z33A3 ASP 67 H -0.06 0.22 0.18 -0.55 8.40 8.20 2z33A3 ASP 67 HA -0.12 0.14 0.35 -0.75 4.63 4.24 2z33A3 ASP 67 HB2 -0.04 0.01 0.10 -0.04 2.71 2.75 2z33A3 ASP 67 HB3 -0.05 -0.01 0.09 -0.04 2.70 2.70 2z33A3 ARG 68 H -0.04 0.10 -0.28 -0.55 8.46 7.69 2z33A3 ARG 68 HA 0.02 0.04 0.46 -0.75 4.34 4.11 2z33A3 ARG 68 HB2 -0.00 0.04 0.03 -0.04 1.90 1.92 2z33A3 ARG 68 HB3 0.02 0.04 0.13 -0.04 1.80 1.94 2z33A3 ARG 68 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.55 2z33A3 ARG 68 HG3 0.00 0.09 0.01 -0.04 1.67 1.74 2z33A3 ARG 68 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 2z33A3 ARG 68 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.07 2z33A3 THR 69 H -0.09 0.48 -0.39 -0.55 8.28 7.74 2z33A3 THR 69 HA 0.03 0.10 0.70 -0.75 4.39 4.46 2z33A3 THR 69 HB -0.18 0.21 0.06 -0.04 4.32 4.37 2z33A3 THR 69 HG23 0.18 0.01 -0.03 -0.04 1.22 1.34 2z33A3 VAL 70 H -0.10 0.30 -0.21 -0.55 8.24 7.68 2z33A3 VAL 70 HA 0.26 0.11 0.52 -0.75 4.13 4.26 2z33A3 VAL 70 HB 0.10 0.05 0.17 -0.04 2.12 2.41 2z33A3 VAL 70 HG13 0.30 0.00 -0.07 -0.04 0.97 1.16 2z33A3 VAL 70 HG23 -0.42 0.03 0.05 -0.04 0.95 0.57 2z33A3 ASP 71 H 0.12 0.13 -0.12 -0.55 8.40 7.98 2z33A3 ASP 71 HA 0.17 0.07 0.26 -0.75 4.63 4.37 2z33A3 ASP 71 HB2 0.08 0.13 0.13 -0.04 2.71 3.00 2z33A3 ASP 71 HB3 0.11 0.05 -0.01 -0.04 2.70 2.81 2z33A3 VAL 72 H 0.06 0.35 -0.21 -0.55 8.24 7.90 2z33A3 VAL 72 HA 0.01 0.06 0.52 -0.75 4.13 3.97 2z33A3 VAL 72 HB -0.04 0.07 0.12 -0.04 2.12 2.22 2z33A3 VAL 72 HG13 -0.09 0.00 -0.04 -0.04 0.97 0.80 2z33A3 VAL 72 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 2z33A3 HIS 73 H 0.20 0.41 -0.24 -0.55 8.41 8.23 2z33A3 HIS 73 HA 0.09 -0.00 0.55 -0.75 4.63 4.51 2z33A3 HIS 73 HB2 0.35 0.13 0.13 -0.04 3.26 3.83 2z33A3 HIS 73 HB3 0.14 -0.05 -0.03 -0.04 3.20 3.22 2z33A3 HIS 73 HD2 0.52 0.20 -0.02 -0.04 6.97 7.63 2z33A3 HIS 73 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 2z33A3 ILE 74 H 0.14 0.62 -0.11 -0.55 8.25 8.34 2z33A3 ILE 74 HA 0.02 0.03 0.54 -0.75 4.18 4.02 2z33A3 ILE 74 HB -0.09 0.07 0.12 -0.04 1.89 1.94 2z33A3 ILE 74 HG12 0.03 0.08 -0.05 -0.04 1.49 1.51 2z33A3 ILE 74 HG13 -0.74 -0.08 -0.13 -0.04 1.21 0.22 2z33A3 ILE 74 HG23 -0.33 -0.00 -0.14 -0.04 0.93 0.42 2z33A3 ILE 74 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.71 2z33A3 ARG 75 H 0.03 0.53 -0.10 -0.55 8.46 8.37 2z33A3 ARG 75 HA 0.01 0.03 0.49 -0.75 4.34 4.11 2z33A3 ARG 75 HB2 0.02 -0.00 0.13 -0.04 1.90 2.01 2z33A3 ARG 75 HB3 0.02 0.12 0.25 -0.04 1.80 2.14 2z33A3 ARG 75 HG2 0.01 -0.02 0.01 -0.04 1.67 1.62 2z33A3 ARG 75 HG3 0.01 0.01 -0.19 -0.04 1.67 1.46 2z33A3 ARG 75 HD2 0.01 -0.04 0.09 -0.04 3.22 3.23 2z33A3 ARG 75 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2z33A3 ARG 76 H 0.03 0.56 -0.07 -0.55 8.46 8.43 2z33A3 ARG 76 HA 0.02 0.02 0.48 -0.75 4.34 4.12 2z33A3 ARG 76 HB2 0.08 0.06 0.20 -0.04 1.90 2.20 2z33A3 ARG 76 HB3 0.05 -0.07 0.07 -0.04 1.80 1.81 2z33A3 ARG 76 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 2z33A3 ARG 76 HG3 -0.02 0.14 0.09 -0.04 1.67 1.84 2z33A3 ARG 76 HD2 -0.17 -0.03 -0.09 -0.04 3.22 2.89 2z33A3 ARG 76 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.13 2z33A3 LEU 77 H 0.07 0.64 -0.12 -0.55 8.37 8.40 2z33A3 LEU 77 HA 0.05 -0.02 0.48 -0.75 4.35 4.10 2z33A3 LEU 77 HB2 0.07 0.02 0.13 -0.04 1.64 1.82 2z33A3 LEU 77 HB3 0.04 0.09 0.18 -0.04 1.64 1.91 2z33A3 LEU 77 HG 0.03 0.02 -0.15 -0.04 1.64 1.49 2z33A3 LEU 77 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2z33A3 LEU 77 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.85 2z33A3 ARG 78 H 0.01 0.64 -0.04 -0.55 8.46 8.51 2z33A3 ARG 78 HA 0.00 -0.01 0.57 -0.75 4.34 4.15 2z33A3 ARG 78 HB2 -0.01 0.09 0.20 -0.04 1.90 2.15 2z33A3 ARG 78 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.70 2z33A3 ARG 78 HG2 -0.04 0.11 0.08 -0.04 1.67 1.78 2z33A3 ARG 78 HG3 -0.04 0.03 0.09 -0.04 1.67 1.71 2z33A3 ARG 78 HD2 -0.03 -0.04 -0.13 -0.04 3.22 2.98 2z33A3 ARG 78 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2z33A3 LYS 79 H 0.01 0.61 -0.07 -0.55 8.42 8.41 2z33A3 LYS 79 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 2z33A3 LYS 79 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 2z33A3 LYS 79 HB3 0.02 0.07 0.20 -0.04 1.79 2.04 2z33A3 LYS 79 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 2z33A3 LYS 79 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2z33A3 LYS 79 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2z33A3 LYS 79 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 2z33A3 LYS 79 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2z33A3 LYS 79 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2z33A3 ALA 80 H 0.03 0.60 -0.08 -0.55 8.40 8.41 2z33A3 ALA 80 HA 0.03 0.04 0.57 -0.75 4.34 4.23 2z33A3 ALA 80 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 2z33A3 LEU 81 H 0.04 0.46 -0.17 -0.55 8.37 8.15 2z33A3 LEU 81 HA 0.07 0.11 0.48 -0.75 4.35 4.25 2z33A3 LEU 81 HB2 0.05 0.07 -0.08 -0.04 1.64 1.65 2z33A3 LEU 81 HB3 0.11 -0.16 -0.23 -0.04 1.64 1.32 2z33A3 LEU 81 HG 0.06 0.12 -0.06 -0.04 1.64 1.72 2z33A3 LEU 81 HD13 0.11 0.00 -0.14 -0.04 0.93 0.86 2z33A3 LEU 81 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.75 2z33A3 GLU 82 H 0.01 0.46 -0.18 -0.55 8.60 8.34 2z33A3 GLU 82 HA -0.02 -0.15 0.60 -0.75 4.29 3.96 2z33A3 GLU 82 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 2z33A3 GLU 82 HB3 -0.00 0.15 0.16 -0.04 1.99 2.26 2z33A3 GLU 82 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 2z33A3 GLU 82 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 2z33A3 PRO 83 HA -0.00 0.07 0.50 -0.51 4.44 4.50 2z33A3 PRO 83 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 2z33A3 PRO 83 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2z33A3 PRO 83 HG2 0.01 0.06 0.09 -0.04 2.03 2.16 2z33A3 PRO 83 HG3 0.01 -0.02 0.07 -0.04 2.03 2.04 2z33A3 PRO 83 HD2 0.02 0.27 -0.08 -0.04 3.68 3.84 2z33A3 PRO 83 HD3 0.01 0.13 0.14 -0.04 3.65 3.88 2z33A3 GLY 84 H 0.02 0.15 -0.55 -0.55 8.43 7.51 2z33A3 GLY 84 HA2 0.03 0.14 0.67 -0.51 4.01 4.34 2z33A3 GLY 84 HA3 0.08 -0.01 0.25 -0.51 4.01 3.82 2z33A3 GLY 85 H -0.05 0.35 -0.35 -0.55 8.43 7.83 2z33A3 GLY 85 HA2 -0.12 0.01 0.38 -0.51 4.01 3.76 2z33A3 GLY 85 HA3 -0.24 0.05 0.39 -0.51 4.01 3.70 2z33A3 HIS 86 H -0.02 0.59 -0.06 -0.55 8.41 8.37 2z33A3 HIS 86 HA -0.02 0.14 0.79 -0.75 4.63 4.78 2z33A3 HIS 86 HB2 0.03 0.00 -0.05 -0.04 3.26 3.21 2z33A3 HIS 86 HB3 0.03 -0.07 0.11 -0.04 3.20 3.23 2z33A3 HIS 86 HD2 0.01 -0.15 0.07 -0.04 6.97 6.85 2z33A3 HIS 86 HE1 0.02 -0.08 -0.04 -0.04 7.75 7.61 2z33A3 ASP 87 H -0.01 0.18 -0.18 -0.55 8.40 7.84 2z33A3 ASP 87 HA 0.01 0.09 0.46 -0.75 4.63 4.43 2z33A3 ASP 87 HB2 -0.03 -0.00 0.04 -0.04 2.71 2.67 2z33A3 ASP 87 HB3 -0.01 0.12 0.02 -0.04 2.70 2.79 2z33A3 ARG 88 H -0.12 0.12 -0.26 -0.55 8.46 7.65 2z33A3 ARG 88 HA -0.27 0.12 0.16 -0.75 4.34 3.60 2z33A3 ARG 88 HB2 -0.47 0.01 0.02 -0.04 1.90 1.42 2z33A3 ARG 88 HB3 -0.17 -0.02 0.02 -0.04 1.80 1.59 2z33A3 ARG 88 HG2 -0.13 -0.07 -0.09 -0.04 1.67 1.34 2z33A3 ARG 88 HG3 -0.20 -0.00 -0.13 -0.04 1.67 1.29 2z33A3 ARG 88 HD2 0.00 0.14 0.00 -0.04 3.22 3.33 2z33A3 ARG 88 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 2z33A3 MET 89 H -0.19 0.24 -0.46 -0.55 8.47 7.51 2z33A3 MET 89 HA -0.36 0.03 0.58 -0.75 4.52 4.02 2z33A3 MET 89 HB2 -0.22 0.09 0.02 -0.04 2.15 1.99 2z33A3 MET 89 HB3 -0.83 -0.06 0.08 -0.04 2.03 1.18 2z33A3 MET 89 HG2 -0.05 -0.06 0.08 -0.04 2.63 2.56 2z33A3 MET 89 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.51 2z33A3 MET 89 HE3 -0.51 -0.03 -0.12 -0.04 2.10 1.41 2z33A3 VAL 90 H -0.10 0.38 -0.19 -0.55 8.24 7.78 2z33A3 VAL 90 HA -0.04 0.08 0.75 -0.75 4.13 4.17 2z33A3 VAL 90 HB -0.07 0.11 0.20 -0.04 2.12 2.31 2z33A3 VAL 90 HG13 -0.22 -0.03 -0.10 -0.04 0.97 0.58 2z33A3 VAL 90 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2z33A3 GLN 91 H -0.01 0.78 0.47 -0.55 8.47 9.16 2z33A3 GLN 91 HA -0.00 0.12 0.70 -0.75 4.36 4.43 2z33A3 GLN 91 HB2 0.07 0.01 0.03 -0.04 2.15 2.21 2z33A3 GLN 91 HB3 0.08 -0.05 -0.02 -0.04 2.02 1.99 2z33A3 GLN 91 HG2 -0.15 0.18 -0.28 -0.04 2.40 2.10 2z33A3 GLN 91 HG3 0.19 -0.10 -0.06 -0.04 2.39 2.37 2z33A3 GLN 91 HE21 -0.63 0.65 -0.01 -0.04 6.97 6.94 2z33A3 GLN 91 HE22 -0.17 -0.12 -0.01 -0.04 7.69 7.35 2z33A3 THR 92 H 0.09 0.20 0.17 -0.55 8.28 8.20 2z33A3 THR 92 HA 0.29 0.15 0.94 -0.75 4.39 5.01 2z33A3 THR 92 HB 0.11 -0.00 0.09 -0.04 4.32 4.48 2z33A3 THR 92 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.07 2z33A3 VAL 93 H 0.00 0.73 0.31 -0.55 8.24 8.73 2z33A3 VAL 93 HA 0.02 0.13 0.83 -0.75 4.13 4.37 2z33A3 VAL 93 HB 0.00 -0.06 -0.12 -0.04 2.12 1.90 2z33A3 VAL 93 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 2z33A3 VAL 93 HG23 0.06 0.02 -0.31 -0.04 0.95 0.68 2z33A3 ARG 94 H 0.00 0.21 0.09 -0.55 8.46 8.21 2z33A3 ARG 94 HA -0.03 -0.00 0.36 -0.75 4.34 3.91 2z33A3 ARG 94 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2z33A3 ARG 94 HB3 -0.00 0.03 0.16 -0.04 1.80 1.94 2z33A3 ARG 94 HG2 -0.01 0.02 -0.22 -0.04 1.67 1.41 2z33A3 ARG 94 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.59 2z33A3 ARG 94 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2z33A3 ARG 94 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 2z33A3 GLY 95 H -0.06 0.14 0.22 -0.55 8.43 8.19 2z33A3 GLY 95 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.80 2z33A3 GLY 95 HA3 -0.02 0.13 0.39 -0.51 4.01 3.99 2z33A3 THR 96 H -0.06 0.22 -0.47 -0.55 8.28 7.42 2z33A3 THR 96 HA -0.03 0.14 0.87 -0.75 4.39 4.62 2z33A3 THR 96 HB -0.02 0.01 -0.13 -0.04 4.32 4.14 2z33A3 THR 96 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.03 2z33A3 GLY 97 H -0.12 0.56 0.21 -0.55 8.43 8.53 2z33A3 GLY 97 HA2 -0.33 -0.11 0.32 -0.51 4.01 3.38 2z33A3 GLY 97 HA3 -0.04 0.24 0.82 -0.51 4.01 4.52 2z33A3 TYR 98 H 0.21 0.71 0.34 -0.55 8.29 9.01 2z33A3 TYR 98 HA 0.11 0.13 1.04 -0.75 4.56 5.08 2z33A3 TYR 98 HB2 0.33 -0.00 0.02 -0.04 3.06 3.37 2z33A3 TYR 98 HB3 0.13 0.13 0.11 -0.04 2.98 3.31 2z33A3 TYR 98 HD2 0.14 0.08 -0.04 -0.04 7.15 7.29 2z33A3 TYR 98 HE2 0.08 -0.05 -0.11 -0.04 6.85 6.73 2z33A3 ARG 99 H 0.23 0.74 0.33 -0.55 8.46 9.21 2z33A3 ARG 99 HA 0.30 0.27 0.83 -0.75 4.34 4.98 2z33A3 ARG 99 HB2 0.15 -0.03 -0.33 -0.04 1.90 1.66 2z33A3 ARG 99 HB3 0.13 -0.04 -0.14 -0.04 1.80 1.71 2z33A3 ARG 99 HG2 0.12 0.00 -0.35 -0.04 1.67 1.40 2z33A3 ARG 99 HG3 0.15 0.01 -0.13 -0.04 1.67 1.66 2z33A3 ARG 99 HD2 0.09 -0.01 -0.23 -0.04 3.22 3.03 2z33A3 ARG 99 HD3 0.09 -0.01 -0.18 -0.04 3.22 3.08 2z33A3 PHE 100 H 0.29 0.28 0.24 -0.55 8.34 8.60 2z33A3 PHE 100 HA -0.17 0.29 0.98 -0.75 4.62 4.97 2z33A3 PHE 100 HB2 -0.53 -0.03 -0.03 -0.04 3.15 2.52 2z33A3 PHE 100 HB3 0.06 0.12 0.12 -0.04 3.06 3.33 2z33A3 PHE 100 HD2 -0.16 0.07 -0.23 -0.04 7.28 6.91 2z33A3 PHE 100 HE2 -0.05 0.02 -0.17 -0.04 7.38 7.14 2z33A3 PHE 100 HZ -0.03 0.02 -0.13 -0.04 7.32 7.14 2z33A3 SER 101 H -0.33 0.68 0.27 -0.55 8.46 8.53 2z33A3 SER 101 HA -0.02 0.06 1.00 -0.75 4.49 4.77 2z33A3 SER 101 HB2 0.11 0.02 -0.15 -0.04 3.95 3.88 2z33A3 SER 101 HB3 0.30 0.11 0.11 -0.04 3.93 4.41 2z33A3 THR 102 H -0.04 0.22 0.16 -0.55 8.28 8.07 2z33A3 THR 102 HA -0.10 0.15 0.48 -0.75 4.39 4.17 2z33A3 THR 102 HB -0.03 0.01 0.15 -0.04 4.32 4.41 2z33A3 THR 102 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.09 2z33A3 ARG 103 H -0.03 0.05 -0.35 -0.55 8.46 7.58 2z33A3 ARG 103 HA -0.12 0.13 0.53 -0.75 4.34 4.13 2z33A3 ARG 103 HB2 -0.50 0.01 -0.05 -0.04 1.90 1.31 2z33A3 ARG 103 HB3 -0.34 0.04 0.02 -0.04 1.80 1.48 2z33A3 ARG 103 HG2 -0.11 0.05 -0.01 -0.04 1.67 1.56 2z33A3 ARG 103 HG3 -0.08 -0.13 -0.01 -0.04 1.67 1.42 2z33A3 ARG 103 HD2 -0.10 -0.00 -0.04 -0.04 3.22 3.04 2z33A3 ARG 103 HD3 -0.15 0.03 -0.02 -0.04 3.22 3.03 2z33A3 PHE 104 H 0.12 0.12 -0.34 -0.55 8.34 7.69 2z33A3 PHE 104 HA -0.02 0.12 0.08 -0.75 4.62 4.04 2z33A3 PHE 104 HB2 -0.06 0.08 -0.02 -0.04 3.15 3.10 2z33A3 PHE 104 HB3 -0.02 0.02 -0.05 -0.04 3.06 2.96 2z33A3 PHE 104 HD2 -0.06 0.03 -0.07 -0.04 7.28 7.13 2z33A3 PHE 104 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.21 2z33A3 PHE 104 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.17