============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 -37.975 -17.614 52.164 -99.200 -91.000 HIS 4 0.900 -35.421 -19.149 60.822 -99.200 -91.000 PHE 9 1.000 -26.411 -36.961 61.388 -99.200 -91.000 HIS 13 0.900 -21.719 -46.510 62.265 -99.200 -91.000 PHE 27 1.000 -40.735 -14.197 54.736 -99.200 -91.000 HIS 35 0.900 -45.675 -27.747 55.657 -99.200 -91.000 PHE 44 1.000 -16.562 -36.136 40.189 -99.200 -91.000 PHE 52 1.000 -26.012 -23.582 50.159 -99.200 -91.000 PHE 60 1.000 -29.770 -25.455 40.720 -99.200 -91.000 PHE 63 1.000 -25.442 -28.206 45.579 -99.200 -91.000 PHE 66 1.000 -17.261 -30.003 45.744 -99.200 -91.000 TYR 73 0.840 -7.304 -27.938 42.149 -99.200 -91.000 TRP 88 1.040 -19.090 -19.409 49.875 -99.200 -91.000 TRP6 88 1.020 -19.830 -21.439 50.738 -99.200 -91.000 TYR 134 0.840 -31.135 -28.046 69.251 -99.200 -91.000 HIS 145 0.900 -22.791 -43.276 74.668 -99.200 -91.000 TYR 169 0.840 -36.912 -21.410 63.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z3bB1 SER 1 HA -0.01 -0.04 0.21 -0.75 4.49 3.90 2z3bB1 SER 1 HB2 0.09 -0.05 0.11 -0.04 3.95 4.05 2z3bB1 SER 1 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 2z3bB1 SER 2 H -0.03 0.08 0.11 -0.55 8.46 8.08 2z3bB1 SER 2 HA -0.26 0.14 0.52 -0.75 4.49 4.14 2z3bB1 SER 2 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 2z3bB1 SER 2 HB3 -0.81 -0.09 0.18 -0.04 3.93 3.16 2z3bB1 PHE 3 H 0.14 0.02 -0.24 -0.55 8.34 7.70 2z3bB1 PHE 3 HA 0.13 0.29 1.11 -0.75 4.62 5.40 2z3bB1 PHE 3 HB2 0.04 -0.11 0.07 -0.04 3.15 3.11 2z3bB1 PHE 3 HB3 0.05 0.12 -0.05 -0.04 3.06 3.13 2z3bB1 PHE 3 HD2 0.10 0.03 -0.10 -0.04 7.28 7.27 2z3bB1 PHE 3 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.23 2z3bB1 PHE 3 HZ -0.26 0.01 -0.04 -0.04 7.32 7.00 2z3bB1 HIS 4 H 0.27 0.58 0.33 -0.55 8.41 9.05 2z3bB1 HIS 4 HA -0.06 0.05 0.48 -0.75 4.63 4.34 2z3bB1 HIS 4 HB2 -0.01 -0.07 0.16 -0.04 3.26 3.30 2z3bB1 HIS 4 HB3 -0.14 0.04 0.06 -0.04 3.20 3.12 2z3bB1 HIS 4 HD2 -0.08 0.04 -0.18 -0.04 6.97 6.70 2z3bB1 HIS 4 HE1 -0.49 -0.05 -0.02 -0.04 7.75 7.14 2z3bB1 ALA 5 H 0.01 0.04 0.20 -0.55 8.40 8.10 2z3bB1 ALA 5 HA -0.03 0.27 0.61 -0.75 4.34 4.44 2z3bB1 ALA 5 HB3 -0.05 -0.06 0.15 -0.04 1.41 1.41 2z3bB1 THR 6 H -0.01 0.31 0.27 -0.55 8.28 8.30 2z3bB1 THR 6 HA 0.06 0.22 0.71 -0.75 4.39 4.62 2z3bB1 THR 6 HB 0.04 -0.11 0.06 -0.04 4.32 4.27 2z3bB1 THR 6 HG23 0.02 0.12 -0.10 -0.04 1.22 1.21 2z3bB1 THR 7 H 0.05 0.16 0.16 -0.55 8.28 8.11 2z3bB1 THR 7 HA 0.06 0.23 0.85 -0.75 4.39 4.77 2z3bB1 THR 7 HB 0.07 -0.04 0.14 -0.04 4.32 4.45 2z3bB1 THR 7 HG23 0.09 0.02 -0.28 -0.04 1.22 1.02 2z3bB1 ILE 8 H 0.07 0.61 0.31 -0.55 8.25 8.69 2z3bB1 ILE 8 HA 0.10 0.40 1.14 -0.75 4.18 5.07 2z3bB1 ILE 8 HB 0.05 -0.11 -0.03 -0.04 1.89 1.76 2z3bB1 ILE 8 HG12 0.07 0.11 -0.21 -0.04 1.49 1.42 2z3bB1 ILE 8 HG13 0.04 -0.13 -0.77 -0.04 1.21 0.32 2z3bB1 ILE 8 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 2z3bB1 ILE 8 HD13 0.05 -0.02 -0.36 -0.04 0.88 0.52 2z3bB1 PHE 9 H 0.20 0.71 0.38 -0.55 8.34 9.07 2z3bB1 PHE 9 HA 0.02 0.22 1.04 -0.75 4.62 5.15 2z3bB1 PHE 9 HB2 0.03 -0.07 -0.20 -0.04 3.15 2.86 2z3bB1 PHE 9 HB3 0.03 -0.01 0.03 -0.04 3.06 3.06 2z3bB1 PHE 9 HD2 0.02 -0.09 -0.34 -0.04 7.28 6.83 2z3bB1 PHE 9 HE2 0.01 -0.02 -0.25 -0.04 7.38 7.08 2z3bB1 PHE 9 HZ -0.01 -0.01 -0.17 -0.04 7.32 7.09 2z3bB1 ALA 10 H -0.69 0.74 0.40 -0.55 8.40 8.30 2z3bB1 ALA 10 HA -0.07 0.29 1.07 -0.75 4.34 4.88 2z3bB1 ALA 10 HB3 -0.10 -0.03 -0.06 -0.04 1.41 1.18 2z3bB1 VAL 11 H -0.04 0.55 0.36 -0.55 8.24 8.56 2z3bB1 VAL 11 HA -0.12 0.41 0.99 -0.75 4.13 4.66 2z3bB1 VAL 11 HB -0.04 0.02 -0.17 -0.04 2.12 1.89 2z3bB1 VAL 11 HG13 0.22 -0.05 -0.08 -0.04 0.97 1.01 2z3bB1 VAL 11 HG23 0.06 -0.00 -0.25 -0.04 0.95 0.72 2z3bB1 GLN 12 H 0.00 0.69 0.37 -0.55 8.47 8.99 2z3bB1 GLN 12 HA 0.05 0.27 0.96 -0.75 4.36 4.89 2z3bB1 GLN 12 HB2 0.01 -0.04 0.18 -0.04 2.15 2.26 2z3bB1 GLN 12 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 2z3bB1 GLN 12 HG2 0.02 0.09 -0.09 -0.04 2.40 2.38 2z3bB1 GLN 12 HG3 0.01 -0.08 -0.20 -0.04 2.39 2.08 2z3bB1 GLN 12 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 2z3bB1 GLN 12 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2z3bB1 HIS 13 H 0.09 0.58 0.16 -0.55 8.41 8.70 2z3bB1 HIS 13 HA 0.02 0.11 0.78 -0.75 4.63 4.78 2z3bB1 HIS 13 HB2 0.04 0.09 -0.39 -0.04 3.26 2.96 2z3bB1 HIS 13 HB3 0.04 -0.16 -0.01 -0.04 3.20 3.02 2z3bB1 HIS 13 HD2 0.03 -0.22 -0.24 -0.04 6.97 6.50 2z3bB1 HIS 13 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2z3bB1 LYS 14 H -0.11 0.20 0.14 -0.55 8.42 8.10 2z3bB1 LYS 14 HA -0.12 0.06 0.37 -0.75 4.32 3.88 2z3bB1 LYS 14 HB2 -0.27 0.15 0.12 -0.04 1.87 1.83 2z3bB1 LYS 14 HB3 -0.16 0.01 0.25 -0.04 1.79 1.85 2z3bB1 LYS 14 HG2 -0.30 0.00 0.02 -0.04 1.46 1.14 2z3bB1 LYS 14 HG3 -1.34 -0.05 -0.23 -0.04 1.46 -0.20 2z3bB1 LYS 14 HD2 -0.30 0.06 -0.05 -0.04 1.69 1.36 2z3bB1 LYS 14 HD3 -0.16 -0.06 0.02 -0.04 1.68 1.44 2z3bB1 LYS 14 HE2 -0.07 -0.07 0.00 -0.04 2.99 2.81 2z3bB1 LYS 14 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 2z3bB1 GLY 15 H -0.02 0.07 -0.18 -0.55 8.43 7.74 2z3bB1 GLY 15 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 2z3bB1 GLY 15 HA3 -0.02 0.13 0.45 -0.51 4.01 4.06 2z3bB1 ARG 16 H -0.01 0.31 -0.51 -0.55 8.46 7.70 2z3bB1 ARG 16 HA 0.02 0.21 0.90 -0.75 4.34 4.71 2z3bB1 ARG 16 HB2 0.04 -0.06 0.11 -0.04 1.90 1.95 2z3bB1 ARG 16 HB3 0.03 -0.01 0.09 -0.04 1.80 1.88 2z3bB1 ARG 16 HG2 -0.01 0.17 -0.08 -0.04 1.67 1.71 2z3bB1 ARG 16 HG3 0.01 -0.10 0.05 -0.04 1.67 1.59 2z3bB1 ARG 16 HD2 0.00 0.08 -0.15 -0.04 3.22 3.11 2z3bB1 ARG 16 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2z3bB1 SER 17 H 0.03 0.25 0.26 -0.55 8.46 8.46 2z3bB1 SER 17 HA 0.04 0.32 1.03 -0.75 4.49 5.13 2z3bB1 SER 17 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 2z3bB1 SER 17 HB3 0.03 -0.00 -0.08 -0.04 3.93 3.84 2z3bB1 ALA 18 H 0.05 0.61 0.34 -0.55 8.40 8.85 2z3bB1 ALA 18 HA 0.05 0.21 0.64 -0.75 4.34 4.48 2z3bB1 ALA 18 HB3 0.08 0.01 -0.11 -0.04 1.41 1.35 2z3bB1 MET 19 H 0.07 0.68 0.37 -0.55 8.47 9.04 2z3bB1 MET 19 HA 0.09 0.30 1.03 -0.75 4.52 5.19 2z3bB1 MET 19 HB2 0.04 -0.03 -0.14 -0.04 2.15 1.97 2z3bB1 MET 19 HB3 0.05 -0.07 -0.00 -0.04 2.03 1.97 2z3bB1 MET 19 HG2 0.07 -0.03 -0.23 -0.04 2.63 2.39 2z3bB1 MET 19 HG3 0.06 0.18 0.03 -0.04 2.56 2.80 2z3bB1 MET 19 HE3 0.05 -0.02 -0.39 -0.04 2.10 1.69 2z3bB1 SER 20 H 0.16 0.73 0.44 -0.55 8.46 9.25 2z3bB1 SER 20 HA 0.08 0.37 1.12 -0.75 4.49 5.30 2z3bB1 SER 20 HB2 0.07 0.00 0.01 -0.04 3.95 3.99 2z3bB1 SER 20 HB3 0.10 -0.07 -0.27 -0.04 3.93 3.65 2z3bB1 GLY 21 H 0.07 0.48 0.40 -0.55 8.43 8.83 2z3bB1 GLY 21 HA2 0.08 0.29 0.91 -0.51 4.01 4.77 2z3bB1 GLY 21 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 2z3bB1 ASP 22 H 0.06 0.17 0.27 -0.55 8.40 8.35 2z3bB1 ASP 22 HA 0.05 0.26 0.66 -0.75 4.63 4.84 2z3bB1 ASP 22 HB2 0.05 -0.01 0.13 -0.04 2.71 2.84 2z3bB1 ASP 22 HB3 0.05 0.08 0.12 -0.04 2.70 2.91 2z3bB1 GLY 23 H 0.05 0.03 0.17 -0.55 8.43 8.13 2z3bB1 GLY 23 HA2 0.04 0.21 0.70 -0.51 4.01 4.45 2z3bB1 GLY 23 HA3 0.05 0.10 0.21 -0.51 4.01 3.86 2z3bB1 GLN 24 H 0.06 -0.06 0.04 -0.55 8.47 7.96 2z3bB1 GLN 24 HA 0.03 0.14 0.46 -0.75 4.36 4.23 2z3bB1 GLN 24 HB2 0.06 -0.13 0.11 -0.04 2.15 2.16 2z3bB1 GLN 24 HB3 0.07 0.05 0.20 -0.04 2.02 2.30 2z3bB1 GLN 24 HG2 0.08 0.02 -0.30 -0.04 2.40 2.16 2z3bB1 GLN 24 HG3 0.03 0.02 -0.08 -0.04 2.39 2.32 2z3bB1 GLN 24 HE21 -0.03 0.40 0.05 -0.04 6.97 7.35 2z3bB1 GLN 24 HE22 0.08 -0.10 -0.15 -0.04 7.69 7.48 2z3bB1 VAL 25 H -0.01 0.60 0.36 -0.55 8.24 8.65 2z3bB1 VAL 25 HA 0.11 0.24 0.91 -0.75 4.13 4.64 2z3bB1 VAL 25 HB 0.01 -0.17 0.26 -0.04 2.12 2.18 2z3bB1 VAL 25 HG13 0.10 0.00 -0.09 -0.04 0.97 0.94 2z3bB1 VAL 25 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.82 2z3bB1 THR 26 H 0.21 0.30 0.11 -0.55 8.28 8.35 2z3bB1 THR 26 HA 0.17 0.22 0.75 -0.75 4.39 4.78 2z3bB1 THR 26 HB 0.17 -0.04 0.02 -0.04 4.32 4.43 2z3bB1 THR 26 HG23 0.17 0.03 -0.45 -0.04 1.22 0.93 2z3bB1 PHE 27 H 0.22 0.76 0.32 -0.55 8.34 9.09 2z3bB1 PHE 27 HA -0.33 0.24 0.97 -0.75 4.62 4.75 2z3bB1 PHE 27 HB2 -0.48 -0.05 -0.04 -0.04 3.15 2.54 2z3bB1 PHE 27 HB3 -0.11 0.06 0.18 -0.04 3.06 3.14 2z3bB1 PHE 27 HD2 -0.78 -0.01 -0.12 -0.04 7.28 6.33 2z3bB1 PHE 27 HE2 -0.21 -0.03 -0.03 -0.04 7.38 7.07 2z3bB1 PHE 27 HZ -0.12 0.00 -0.01 -0.04 7.32 7.14 2z3bB1 GLY 28 H -0.48 0.89 0.37 -0.55 8.43 8.66 2z3bB1 GLY 28 HA2 -0.43 0.04 0.40 -0.51 4.01 3.51 2z3bB1 GLY 28 HA3 -0.47 -0.00 0.59 -0.51 4.01 3.62 2z3bB1 GLN 29 H -0.09 0.11 0.18 -0.55 8.47 8.12 2z3bB1 GLN 29 HA 0.15 0.09 0.36 -0.75 4.36 4.20 2z3bB1 GLN 29 HB2 -0.01 -0.06 0.18 -0.04 2.15 2.22 2z3bB1 GLN 29 HB3 0.04 0.05 -0.07 -0.04 2.02 2.00 2z3bB1 GLN 29 HG2 0.02 -0.00 0.06 -0.04 2.40 2.43 2z3bB1 GLN 29 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 2z3bB1 GLN 29 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2z3bB1 GLN 29 HE22 0.00 -0.01 0.02 -0.04 7.69 7.65 2z3bB1 ALA 30 H 0.01 -0.00 -0.13 -0.55 8.40 7.73 2z3bB1 ALA 30 HA 0.04 0.26 0.82 -0.75 4.34 4.70 2z3bB1 ALA 30 HB3 0.00 0.00 -0.07 -0.04 1.41 1.31 2z3bB1 VAL 31 H 0.05 0.33 0.02 -0.55 8.24 8.09 2z3bB1 VAL 31 HA 0.05 0.20 0.99 -0.75 4.13 4.62 2z3bB1 VAL 31 HB 0.14 0.13 0.22 -0.04 2.12 2.57 2z3bB1 VAL 31 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 2z3bB1 VAL 31 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 2z3bB1 VAL 32 H 0.05 0.19 0.21 -0.55 8.24 8.14 2z3bB1 VAL 32 HA 0.05 0.17 0.63 -0.75 4.13 4.22 2z3bB1 VAL 32 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2z3bB1 VAL 32 HG13 -0.28 -0.02 -0.17 -0.04 0.97 0.46 2z3bB1 VAL 32 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 2z3bB1 MET 33 H 0.04 0.68 0.49 -0.55 8.47 9.13 2z3bB1 MET 33 HA 0.01 0.15 0.82 -0.75 4.52 4.75 2z3bB1 MET 33 HB2 0.12 -0.03 0.09 -0.04 2.15 2.29 2z3bB1 MET 33 HB3 0.06 -0.04 0.01 -0.04 2.03 2.02 2z3bB1 MET 33 HG2 0.15 0.08 -0.13 -0.04 2.63 2.68 2z3bB1 MET 33 HG3 0.32 -0.04 -0.04 -0.04 2.56 2.76 2z3bB1 MET 33 HE3 -0.10 -0.02 -0.03 -0.04 2.10 1.91 2z3bB1 LYS 34 H -0.07 0.27 0.37 -0.55 8.42 8.43 2z3bB1 LYS 34 HA -0.09 0.16 0.67 -0.75 4.32 4.32 2z3bB1 LYS 34 HB2 -0.03 0.02 -0.00 -0.04 1.87 1.81 2z3bB1 LYS 34 HB3 -0.03 0.03 0.08 -0.04 1.79 1.83 2z3bB1 LYS 34 HG2 0.02 -0.23 0.16 -0.04 1.46 1.37 2z3bB1 LYS 34 HG3 -0.00 0.11 0.11 -0.04 1.46 1.64 2z3bB1 LYS 34 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 2z3bB1 LYS 34 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 2z3bB1 LYS 34 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2z3bB1 LYS 34 HE3 0.02 -0.06 -0.30 -0.04 2.99 2.61 2z3bB1 HIS 35 H 0.07 0.12 0.16 -0.55 8.41 8.21 2z3bB1 HIS 35 HA 0.03 0.14 0.81 -0.75 4.63 4.86 2z3bB1 HIS 35 HB2 0.02 0.04 -0.01 -0.04 3.26 3.27 2z3bB1 HIS 35 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 2z3bB1 HIS 35 HD2 0.02 0.01 -0.07 -0.04 6.97 6.89 2z3bB1 HIS 35 HE1 0.02 0.04 -0.08 -0.04 7.75 7.69 2z3bB1 THR 36 H 0.07 0.00 0.09 -0.55 8.28 7.89 2z3bB1 THR 36 HA 0.06 0.26 0.92 -0.75 4.39 4.88 2z3bB1 THR 36 HB 0.05 0.08 0.14 -0.04 4.32 4.54 2z3bB1 THR 36 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.10 2z3bB1 ALA 37 H 0.03 0.35 -0.06 -0.55 8.40 8.17 2z3bB1 ALA 37 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 2z3bB1 ALA 37 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 2z3bB1 ARG 38 H 0.03 0.15 0.18 -0.55 8.46 8.27 2z3bB1 ARG 38 HA 0.05 0.15 0.77 -0.75 4.34 4.57 2z3bB1 ARG 38 HB2 0.05 0.09 0.08 -0.04 1.90 2.08 2z3bB1 ARG 38 HB3 0.05 -0.05 0.18 -0.04 1.80 1.94 2z3bB1 ARG 38 HG2 0.09 -0.05 -0.23 -0.04 1.67 1.44 2z3bB1 ARG 38 HG3 0.07 0.04 0.01 -0.04 1.67 1.75 2z3bB1 ARG 38 HD2 0.06 -0.03 0.02 -0.04 3.22 3.23 2z3bB1 ARG 38 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 2z3bB1 LYS 39 H 0.07 0.13 0.07 -0.55 8.42 8.14 2z3bB1 LYS 39 HA 0.12 0.18 0.68 -0.75 4.32 4.55 2z3bB1 LYS 39 HB2 0.05 0.00 -0.10 -0.04 1.87 1.78 2z3bB1 LYS 39 HB3 0.06 0.10 0.02 -0.04 1.79 1.93 2z3bB1 LYS 39 HG2 0.02 -0.10 -0.59 -0.04 1.46 0.75 2z3bB1 LYS 39 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 2z3bB1 LYS 39 HD2 -0.03 0.20 0.07 -0.04 1.69 1.89 2z3bB1 LYS 39 HD3 0.02 -0.00 0.07 -0.04 1.68 1.73 2z3bB1 LYS 39 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 2z3bB1 LYS 39 HE3 -0.05 -0.10 -0.06 -0.04 2.99 2.74 2z3bB1 VAL 40 H 0.09 0.08 0.09 -0.55 8.24 7.95 2z3bB1 VAL 40 HA 0.11 0.31 0.91 -0.75 4.13 4.71 2z3bB1 VAL 40 HB 0.07 -0.02 0.01 -0.04 2.12 2.13 2z3bB1 VAL 40 HG13 0.06 0.02 -0.28 -0.04 0.97 0.72 2z3bB1 VAL 40 HG23 0.08 -0.02 -0.33 -0.04 0.95 0.64 2z3bB1 ARG 41 H 0.04 0.64 0.30 -0.55 8.46 8.89 2z3bB1 ARG 41 HA 0.04 0.15 0.77 -0.75 4.34 4.55 2z3bB1 ARG 41 HB2 0.02 -0.00 -0.14 -0.04 1.90 1.73 2z3bB1 ARG 41 HB3 -0.02 0.05 -0.15 -0.04 1.80 1.64 2z3bB1 ARG 41 HG2 0.10 0.00 -0.04 -0.04 1.67 1.69 2z3bB1 ARG 41 HG3 0.11 0.17 -0.19 -0.04 1.67 1.72 2z3bB1 ARG 41 HD2 0.33 -0.01 -0.33 -0.04 3.22 3.18 2z3bB1 ARG 41 HD3 0.37 -0.04 -0.15 -0.04 3.22 3.35 2z3bB1 LYS 42 H 0.01 0.17 0.15 -0.55 8.42 8.20 2z3bB1 LYS 42 HA -0.01 0.29 1.04 -0.75 4.32 4.88 2z3bB1 LYS 42 HB2 0.00 -0.04 0.20 -0.04 1.87 1.99 2z3bB1 LYS 42 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 2z3bB1 LYS 42 HG2 0.02 0.04 -0.06 -0.04 1.46 1.41 2z3bB1 LYS 42 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2z3bB1 LYS 42 HD2 0.01 -0.04 0.06 -0.04 1.69 1.67 2z3bB1 LYS 42 HD3 0.01 0.06 0.04 -0.04 1.68 1.75 2z3bB1 LYS 42 HE2 0.02 0.16 0.01 -0.04 2.99 3.14 2z3bB1 LYS 42 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 2z3bB1 LEU 43 H -0.01 0.34 0.04 -0.55 8.37 8.19 2z3bB1 LEU 43 HA -0.01 0.22 0.83 -0.75 4.35 4.63 2z3bB1 LEU 43 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 2z3bB1 LEU 43 HB3 0.07 -0.11 0.15 -0.04 1.64 1.71 2z3bB1 LEU 43 HG -0.12 0.02 -0.03 -0.04 1.64 1.47 2z3bB1 LEU 43 HD13 -0.43 0.05 -0.36 -0.04 0.93 0.15 2z3bB1 LEU 43 HD23 -0.14 0.00 -0.11 -0.04 0.89 0.60 2z3bB1 PHE 44 H 0.13 0.20 0.11 -0.55 8.34 8.23 2z3bB1 PHE 44 HA -0.04 0.09 0.31 -0.75 4.62 4.23 2z3bB1 PHE 44 HB2 -0.04 -0.00 -0.05 -0.04 3.15 3.02 2z3bB1 PHE 44 HB3 -0.02 -0.02 -0.22 -0.04 3.06 2.76 2z3bB1 PHE 44 HD2 -0.04 -0.02 -0.03 -0.04 7.28 7.16 2z3bB1 PHE 44 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.29 2z3bB1 PHE 44 HZ -0.04 0.03 -0.10 -0.04 7.32 7.17 2z3bB1 ASN 45 H -0.02 0.03 -0.26 -0.55 8.53 7.74 2z3bB1 ASN 45 HA -0.07 0.03 0.25 -0.75 4.76 4.22 2z3bB1 ASN 45 HB2 -0.25 0.14 0.18 -0.04 2.88 2.91 2z3bB1 ASN 45 HB3 -0.14 0.02 0.11 -0.04 2.79 2.73 2z3bB1 ASN 45 HD21 -0.14 0.02 -0.08 -0.04 7.03 6.80 2z3bB1 ASN 45 HD22 -0.10 0.04 -0.03 -0.04 7.74 7.60 2z3bB1 GLY 46 H -0.01 0.22 -0.13 -0.55 8.43 7.97 2z3bB1 GLY 46 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 2z3bB1 GLY 46 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 2z3bB1 LYS 47 H 0.03 0.22 -0.36 -0.55 8.42 7.74 2z3bB1 LYS 47 HA 0.03 0.13 0.75 -0.75 4.32 4.48 2z3bB1 LYS 47 HB2 0.06 0.21 0.03 -0.04 1.87 2.13 2z3bB1 LYS 47 HB3 0.12 -0.12 0.01 -0.04 1.79 1.76 2z3bB1 LYS 47 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 2z3bB1 LYS 47 HG3 -0.07 0.11 -0.12 -0.04 1.46 1.34 2z3bB1 LYS 47 HD2 -0.19 -0.01 0.02 -0.04 1.69 1.46 2z3bB1 LYS 47 HD3 -0.42 0.16 0.06 -0.04 1.68 1.44 2z3bB1 LYS 47 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2z3bB1 LYS 47 HE3 0.04 -0.06 0.03 -0.04 2.99 2.95 2z3bB1 VAL 48 H 0.11 0.15 -0.02 -0.55 8.24 7.93 2z3bB1 VAL 48 HA 0.08 0.38 0.85 -0.75 4.13 4.68 2z3bB1 VAL 48 HB 0.12 0.08 0.01 -0.04 2.12 2.30 2z3bB1 VAL 48 HG13 0.22 0.01 -0.26 -0.04 0.97 0.89 2z3bB1 VAL 48 HG23 0.12 -0.05 -0.30 -0.04 0.95 0.68 2z3bB1 LEU 49 H 0.04 0.61 0.29 -0.55 8.37 8.77 2z3bB1 LEU 49 HA 0.00 0.22 0.93 -0.75 4.35 4.75 2z3bB1 LEU 49 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 2z3bB1 LEU 49 HB3 0.02 0.02 -0.10 -0.04 1.64 1.54 2z3bB1 LEU 49 HG 0.03 0.00 -0.33 -0.04 1.64 1.30 2z3bB1 LEU 49 HD13 0.03 -0.02 -0.39 -0.04 0.93 0.51 2z3bB1 LEU 49 HD23 0.02 0.05 -0.32 -0.04 0.89 0.61 2z3bB1 ALA 50 H -0.05 0.71 0.31 -0.55 8.40 8.82 2z3bB1 ALA 50 HA -0.03 0.50 1.11 -0.75 4.34 5.17 2z3bB1 ALA 50 HB3 -0.30 -0.03 -0.08 -0.04 1.41 0.95 2z3bB1 GLY 51 H 0.12 0.45 0.28 -0.55 8.43 8.74 2z3bB1 GLY 51 HA2 0.18 0.38 1.10 -0.51 4.01 5.16 2z3bB1 GLY 51 HA3 0.12 -0.03 0.23 -0.51 4.01 3.82 2z3bB1 PHE 52 H 0.31 0.67 0.24 -0.55 8.34 9.00 2z3bB1 PHE 52 HA 0.09 0.20 0.85 -0.75 4.62 5.01 2z3bB1 PHE 52 HB2 0.17 0.00 -0.15 -0.04 3.15 3.13 2z3bB1 PHE 52 HB3 -0.04 0.02 0.04 -0.04 3.06 3.04 2z3bB1 PHE 52 HD2 -0.06 0.12 -0.20 -0.04 7.28 7.10 2z3bB1 PHE 52 HE2 0.06 0.08 -0.32 -0.04 7.38 7.17 2z3bB1 PHE 52 HZ 0.03 -0.00 -0.11 -0.04 7.32 7.20 2z3bB1 ALA 53 H -0.58 0.21 0.15 -0.55 8.40 7.64 2z3bB1 ALA 53 HA -0.12 0.16 0.17 -0.75 4.34 3.79 2z3bB1 ALA 53 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.28 2z3bB1 GLY 54 H -1.28 -0.00 -0.24 -0.55 8.43 6.36 2z3bB1 GLY 54 HA2 -0.18 0.18 0.53 -0.51 4.01 4.04 2z3bB1 GLY 54 HA3 -0.34 -0.06 0.32 -0.51 4.01 3.43 2z3bB1 SER 55 H 0.02 0.06 0.11 -0.55 8.46 8.11 2z3bB1 SER 55 HA -0.12 0.19 0.23 -0.75 4.49 4.03 2z3bB1 SER 55 HB2 -0.11 0.03 0.13 -0.04 3.95 3.97 2z3bB1 SER 55 HB3 -0.03 0.10 0.13 -0.04 3.93 4.09 2z3bB1 VAL 56 H -0.17 0.18 0.18 -0.55 8.24 7.87 2z3bB1 VAL 56 HA -0.30 0.20 0.37 -0.75 4.13 3.64 2z3bB1 VAL 56 HB -0.56 0.05 0.08 -0.04 2.12 1.64 2z3bB1 VAL 56 HG13 -0.17 0.04 0.07 -0.04 0.97 0.86 2z3bB1 VAL 56 HG23 -0.26 0.01 0.03 -0.04 0.95 0.69 2z3bB1 ALA 57 H -0.18 0.13 0.02 -0.55 8.40 7.82 2z3bB1 ALA 57 HA -0.20 0.10 0.32 -0.75 4.34 3.81 2z3bB1 ALA 57 HB3 -0.08 0.04 0.06 -0.04 1.41 1.39 2z3bB1 ASP 58 H -0.10 0.09 -0.49 -0.55 8.40 7.35 2z3bB1 ASP 58 HA -0.16 0.13 0.57 -0.75 4.63 4.42 2z3bB1 ASP 58 HB2 0.12 0.03 -0.03 -0.04 2.71 2.79 2z3bB1 ASP 58 HB3 -0.08 0.06 -0.04 -0.04 2.70 2.60 2z3bB1 ALA 59 H -0.21 0.36 -0.21 -0.55 8.40 7.79 2z3bB1 ALA 59 HA -1.04 0.01 0.44 -0.75 4.34 2.99 2z3bB1 ALA 59 HB3 -0.37 0.08 0.08 -0.04 1.41 1.15 2z3bB1 PHE 60 H -0.22 0.51 -0.11 -0.55 8.34 7.97 2z3bB1 PHE 60 HA -0.09 0.05 0.48 -0.75 4.62 4.30 2z3bB1 PHE 60 HB2 -0.08 0.05 0.03 -0.04 3.15 3.10 2z3bB1 PHE 60 HB3 -0.04 0.00 -0.03 -0.04 3.06 2.95 2z3bB1 PHE 60 HD2 -0.02 -0.03 -0.16 -0.04 7.28 7.03 2z3bB1 PHE 60 HE2 0.07 0.02 -0.06 -0.04 7.38 7.36 2z3bB1 PHE 60 HZ 0.04 0.02 -0.04 -0.04 7.32 7.31 2z3bB1 THR 61 H -0.14 0.30 -0.40 -0.55 8.28 7.49 2z3bB1 THR 61 HA -0.04 0.08 0.52 -0.75 4.39 4.20 2z3bB1 THR 61 HB -0.19 0.05 0.17 -0.04 4.32 4.31 2z3bB1 THR 61 HG23 -0.10 -0.01 0.00 -0.04 1.22 1.07 2z3bB1 LEU 62 H -0.38 0.35 -0.39 -0.55 8.37 7.40 2z3bB1 LEU 62 HA -0.35 0.12 0.29 -0.75 4.35 3.65 2z3bB1 LEU 62 HB2 -0.83 0.13 0.12 -0.04 1.64 1.02 2z3bB1 LEU 62 HB3 -0.60 -0.04 -0.12 -0.04 1.64 0.83 2z3bB1 LEU 62 HG -0.76 0.02 -0.04 -0.04 1.64 0.81 2z3bB1 LEU 62 HD13 -1.42 -0.01 -0.13 -0.04 0.93 -0.67 2z3bB1 LEU 62 HD23 -1.20 0.00 -0.10 -0.04 0.89 -0.45 2z3bB1 PHE 63 H -0.16 0.61 0.03 -0.55 8.34 8.27 2z3bB1 PHE 63 HA 0.02 0.00 0.42 -0.75 4.62 4.31 2z3bB1 PHE 63 HB2 0.04 0.06 0.11 -0.04 3.15 3.32 2z3bB1 PHE 63 HB3 0.04 -0.07 -0.03 -0.04 3.06 2.95 2z3bB1 PHE 63 HD2 0.03 -0.06 -0.12 -0.04 7.28 7.09 2z3bB1 PHE 63 HE2 0.08 -0.00 -0.19 -0.04 7.38 7.23 2z3bB1 PHE 63 HZ 0.14 0.05 -0.20 -0.04 7.32 7.28 2z3bB1 GLU 64 H 0.07 0.46 -0.40 -0.55 8.60 8.19 2z3bB1 GLU 64 HA 0.04 0.01 0.52 -0.75 4.29 4.11 2z3bB1 GLU 64 HB2 0.00 0.23 0.07 -0.04 2.09 2.35 2z3bB1 GLU 64 HB3 -0.00 -0.02 -0.17 -0.04 1.99 1.76 2z3bB1 GLU 64 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 2z3bB1 GLU 64 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2z3bB1 LYS 65 H 0.00 0.34 -0.37 -0.55 8.42 7.84 2z3bB1 LYS 65 HA 0.01 0.07 0.57 -0.75 4.32 4.21 2z3bB1 LYS 65 HB2 -0.07 0.11 0.16 -0.04 1.87 2.03 2z3bB1 LYS 65 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 2z3bB1 LYS 65 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 2z3bB1 LYS 65 HG3 -0.05 0.09 0.05 -0.04 1.46 1.51 2z3bB1 LYS 65 HD2 -0.14 0.02 -0.06 -0.04 1.69 1.47 2z3bB1 LYS 65 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.51 2z3bB1 LYS 65 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2z3bB1 LYS 65 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2z3bB1 PHE 66 H 0.17 0.24 -0.42 -0.55 8.34 7.77 2z3bB1 PHE 66 HA -0.02 0.09 0.33 -0.75 4.62 4.27 2z3bB1 PHE 66 HB2 -0.00 0.12 0.02 -0.04 3.15 3.25 2z3bB1 PHE 66 HB3 -0.00 0.03 0.12 -0.04 3.06 3.16 2z3bB1 PHE 66 HD2 -0.04 0.03 -0.14 -0.04 7.28 7.09 2z3bB1 PHE 66 HE2 -0.05 -0.02 -0.24 -0.04 7.38 7.03 2z3bB1 PHE 66 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 2z3bB1 GLU 67 H 0.09 0.65 0.05 -0.55 8.60 8.84 2z3bB1 GLU 67 HA -0.21 -0.04 0.44 -0.75 4.29 3.72 2z3bB1 GLU 67 HB2 0.03 0.19 0.21 -0.04 2.09 2.48 2z3bB1 GLU 67 HB3 -0.01 0.08 -0.02 -0.04 1.99 1.99 2z3bB1 GLU 67 HG2 0.04 0.03 0.02 -0.04 2.34 2.40 2z3bB1 GLU 67 HG3 0.07 -0.04 0.07 -0.04 2.34 2.40 2z3bB1 ALA 68 H -0.03 0.46 -0.43 -0.55 8.40 7.86 2z3bB1 ALA 68 HA -0.05 0.00 0.25 -0.75 4.34 3.79 2z3bB1 ALA 68 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2z3bB1 LYS 69 H -0.07 0.35 -0.43 -0.55 8.42 7.71 2z3bB1 LYS 69 HA 0.04 0.07 0.43 -0.75 4.32 4.11 2z3bB1 LYS 69 HB2 -0.05 0.07 0.14 -0.04 1.87 2.00 2z3bB1 LYS 69 HB3 0.09 -0.11 0.08 -0.04 1.79 1.81 2z3bB1 LYS 69 HG2 0.06 0.38 0.08 -0.04 1.46 1.94 2z3bB1 LYS 69 HG3 0.11 -0.06 -0.05 -0.04 1.46 1.42 2z3bB1 LYS 69 HD2 0.17 -0.06 -0.09 -0.04 1.69 1.66 2z3bB1 LYS 69 HD3 0.12 -0.02 -0.08 -0.04 1.68 1.66 2z3bB1 LYS 69 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 2z3bB1 LYS 69 HE3 0.08 0.02 -0.15 -0.04 2.99 2.90 2z3bB1 LEU 70 H -0.37 0.59 -0.11 -0.55 8.37 7.94 2z3bB1 LEU 70 HA -0.27 0.02 0.48 -0.75 4.35 3.82 2z3bB1 LEU 70 HB2 -0.63 0.18 0.18 -0.04 1.64 1.33 2z3bB1 LEU 70 HB3 -0.93 -0.07 -0.05 -0.04 1.64 0.55 2z3bB1 LEU 70 HG -1.14 0.06 -0.08 -0.04 1.64 0.44 2z3bB1 LEU 70 HD13 -1.04 -0.02 -0.13 -0.04 0.93 -0.31 2z3bB1 LEU 70 HD23 -0.53 -0.00 -0.22 -0.04 0.89 0.10 2z3bB1 GLU 71 H -0.15 0.63 -0.07 -0.55 8.60 8.47 2z3bB1 GLU 71 HA 0.00 0.01 0.38 -0.75 4.29 3.93 2z3bB1 GLU 71 HB2 -0.03 0.08 0.00 -0.04 2.09 2.11 2z3bB1 GLU 71 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 2z3bB1 GLU 71 HG2 0.17 -0.04 -0.00 -0.04 2.34 2.42 2z3bB1 GLU 71 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 2z3bB1 GLU 72 H -0.11 0.01 -1.30 -0.55 8.60 6.67 2z3bB1 GLU 72 HA -0.18 0.16 0.87 -0.75 4.29 4.39 2z3bB1 GLU 72 HB2 -0.14 0.28 0.07 -0.04 2.09 2.25 2z3bB1 GLU 72 HB3 -0.34 0.07 0.04 -0.04 1.99 1.73 2z3bB1 GLU 72 HG2 -0.43 -0.04 0.07 -0.04 2.34 1.90 2z3bB1 GLU 72 HG3 -0.19 -0.01 0.03 -0.04 2.34 2.12 2z3bB1 TYR 73 H -0.01 0.31 0.06 -0.55 8.29 8.10 2z3bB1 TYR 73 HA -0.03 0.23 0.85 -0.75 4.56 4.85 2z3bB1 TYR 73 HB2 -0.07 0.03 0.11 -0.04 3.06 3.08 2z3bB1 TYR 73 HB3 -0.04 -0.09 0.18 -0.04 2.98 2.99 2z3bB1 TYR 73 HD2 -0.04 0.12 0.01 -0.04 7.15 7.20 2z3bB1 TYR 73 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2z3bB1 ASN 74 H -0.02 0.19 -0.30 -0.55 8.53 7.85 2z3bB1 ASN 74 HA 0.03 0.06 0.26 -0.75 4.76 4.35 2z3bB1 ASN 74 HB2 0.03 -0.00 -0.42 -0.04 2.88 2.44 2z3bB1 ASN 74 HB3 0.03 -0.01 0.18 -0.04 2.79 2.95 2z3bB1 ASN 74 HD21 0.00 0.00 -0.03 -0.04 7.03 6.97 2z3bB1 ASN 74 HD22 0.00 0.02 -0.08 -0.04 7.74 7.64 2z3bB1 GLY 75 H -0.06 0.46 -0.04 -0.55 8.43 8.24 2z3bB1 GLY 75 HA2 -0.21 -0.04 0.22 -0.51 4.01 3.47 2z3bB1 GLY 75 HA3 0.10 0.11 0.39 -0.51 4.01 4.10 2z3bB1 ASN 76 H 0.01 0.43 -0.51 -0.55 8.53 7.92 2z3bB1 ASN 76 HA 0.01 0.03 0.46 -0.75 4.76 4.50 2z3bB1 ASN 76 HB2 0.03 0.25 0.13 -0.04 2.88 3.25 2z3bB1 ASN 76 HB3 0.01 -0.07 0.14 -0.04 2.79 2.83 2z3bB1 ASN 76 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2z3bB1 ASN 76 HD22 0.02 0.12 0.03 -0.04 7.74 7.87 2z3bB1 LEU 77 H 0.01 0.18 0.22 -0.55 8.37 8.22 2z3bB1 LEU 77 HA -0.00 0.12 0.38 -0.75 4.35 4.10 2z3bB1 LEU 77 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 2z3bB1 LEU 77 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.63 2z3bB1 LEU 77 HG 0.19 -0.03 -0.15 -0.04 1.64 1.61 2z3bB1 LEU 77 HD13 0.16 0.01 -0.14 -0.04 0.93 0.92 2z3bB1 LEU 77 HD23 0.07 -0.02 -0.24 -0.04 0.89 0.66 2z3bB1 LYS 78 H 0.01 0.12 -0.07 -0.55 8.42 7.92 2z3bB1 LYS 78 HA 0.02 0.09 0.23 -0.75 4.32 3.91 2z3bB1 LYS 78 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2z3bB1 LYS 78 HB3 -0.01 0.08 -0.07 -0.04 1.79 1.75 2z3bB1 LYS 78 HG2 0.01 0.05 -0.04 -0.04 1.46 1.43 2z3bB1 LYS 78 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 2z3bB1 LYS 78 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2z3bB1 LYS 78 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 2z3bB1 LYS 78 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 2z3bB1 LYS 78 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2z3bB1 ARG 79 H -0.05 0.07 -0.38 -0.55 8.46 7.54 2z3bB1 ARG 79 HA -0.15 0.11 0.35 -0.75 4.34 3.90 2z3bB1 ARG 79 HB2 -0.10 -0.05 0.05 -0.04 1.90 1.76 2z3bB1 ARG 79 HB3 -0.39 0.10 -0.12 -0.04 1.80 1.34 2z3bB1 ARG 79 HG2 -0.11 -0.03 -0.03 -0.04 1.67 1.46 2z3bB1 ARG 79 HG3 -0.16 0.07 -0.01 -0.04 1.67 1.53 2z3bB1 ARG 79 HD2 -0.44 -0.04 0.03 -0.04 3.22 2.73 2z3bB1 ARG 79 HD3 -0.18 0.01 -0.01 -0.04 3.22 3.00 2z3bB1 ALA 80 H -0.07 0.36 -0.22 -0.55 8.40 7.92 2z3bB1 ALA 80 HA -0.03 0.07 0.37 -0.75 4.34 4.00 2z3bB1 ALA 80 HB3 -0.18 0.03 -0.11 -0.04 1.41 1.10 2z3bB1 ALA 81 H 0.13 0.56 -0.31 -0.55 8.40 8.23 2z3bB1 ALA 81 HA 0.24 -0.01 0.31 -0.75 4.34 4.13 2z3bB1 ALA 81 HB3 0.10 0.03 -0.01 -0.04 1.41 1.48 2z3bB1 VAL 82 H 0.01 0.51 -0.10 -0.55 8.24 8.11 2z3bB1 VAL 82 HA 0.02 0.03 0.36 -0.75 4.13 3.78 2z3bB1 VAL 82 HB -0.07 0.09 0.16 -0.04 2.12 2.26 2z3bB1 VAL 82 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.78 2z3bB1 VAL 82 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 2z3bB1 GLU 83 H -0.04 0.46 -0.36 -0.55 8.60 8.12 2z3bB1 GLU 83 HA 0.01 0.04 0.36 -0.75 4.29 3.95 2z3bB1 GLU 83 HB2 0.00 0.06 0.10 -0.04 2.09 2.20 2z3bB1 GLU 83 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 2z3bB1 GLU 83 HG2 -0.28 0.09 0.01 -0.04 2.34 2.12 2z3bB1 GLU 83 HG3 -0.50 -0.02 -0.04 -0.04 2.34 1.73 2z3bB1 LEU 84 H 0.12 0.61 -0.06 -0.55 8.37 8.49 2z3bB1 LEU 84 HA 0.12 0.02 0.55 -0.75 4.35 4.29 2z3bB1 LEU 84 HB2 0.24 0.00 0.03 -0.04 1.64 1.87 2z3bB1 LEU 84 HB3 0.20 0.14 0.13 -0.04 1.64 2.07 2z3bB1 LEU 84 HG 0.19 -0.02 -0.37 -0.04 1.64 1.40 2z3bB1 LEU 84 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2z3bB1 LEU 84 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 2z3bB1 ALA 85 H 0.14 0.73 -0.14 -0.55 8.40 8.59 2z3bB1 ALA 85 HA 0.25 -0.01 0.42 -0.75 4.34 4.24 2z3bB1 ALA 85 HB3 0.05 0.03 -0.03 -0.04 1.41 1.43 2z3bB1 LYS 86 H 0.08 0.39 -0.25 -0.55 8.42 8.07 2z3bB1 LYS 86 HA 0.04 0.05 0.33 -0.75 4.32 3.99 2z3bB1 LYS 86 HB2 0.05 0.13 0.18 -0.04 1.87 2.19 2z3bB1 LYS 86 HB3 0.04 -0.05 -0.02 -0.04 1.79 1.72 2z3bB1 LYS 86 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2z3bB1 LYS 86 HG3 0.02 0.19 0.05 -0.04 1.46 1.69 2z3bB1 LYS 86 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2z3bB1 LYS 86 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2z3bB1 LYS 86 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2z3bB1 LYS 86 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2z3bB1 GLU 87 H 0.11 0.43 -0.20 -0.55 8.60 8.39 2z3bB1 GLU 87 HA 0.08 0.04 0.42 -0.75 4.29 4.08 2z3bB1 GLU 87 HB2 0.07 0.07 0.11 -0.04 2.09 2.31 2z3bB1 GLU 87 HB3 0.09 0.08 0.11 -0.04 1.99 2.22 2z3bB1 GLU 87 HG2 0.04 -0.05 -0.07 -0.04 2.34 2.23 2z3bB1 GLU 87 HG3 0.05 -0.02 0.03 -0.04 2.34 2.35 2z3bB1 TRP 88 H 0.29 0.56 -0.15 -0.55 7.97 8.12 2z3bB1 TRP 88 HA -0.00 -0.07 0.37 -0.75 4.62 4.16 2z3bB1 TRP 88 HB2 -0.00 0.11 0.03 -0.04 3.23 3.32 2z3bB1 TRP 88 HB3 0.00 0.10 0.12 -0.04 3.23 3.40 2z3bB1 TRP 88 HD1 -0.00 -0.08 -0.21 -0.04 7.22 6.88 2z3bB1 TRP 88 HE1 0.01 0.31 -0.02 -0.04 10.20 10.46 2z3bB1 TRP 88 HE3 -0.01 0.05 -0.33 -0.04 7.59 7.26 2z3bB1 TRP 88 HZ2 0.12 0.06 -0.04 -0.04 7.44 7.55 2z3bB1 TRP 88 HZ3 -0.01 -0.03 -0.31 -0.04 7.13 6.75 2z3bB1 TRP 88 HH2 0.15 -0.02 -0.11 -0.04 7.19 7.17 2z3bB1 ARG 89 H 0.15 0.48 -0.16 -0.55 8.46 8.38 2z3bB1 ARG 89 HA -0.00 0.23 0.50 -0.75 4.34 4.31 2z3bB1 ARG 89 HB2 -0.05 -0.02 0.04 -0.04 1.90 1.83 2z3bB1 ARG 89 HB3 -0.11 -0.16 -0.25 -0.04 1.80 1.24 2z3bB1 ARG 89 HG2 -0.02 -0.06 -0.19 -0.04 1.67 1.36 2z3bB1 ARG 89 HG3 0.04 0.13 -0.01 -0.04 1.67 1.79 2z3bB1 ARG 89 HD2 0.00 -0.02 -0.34 -0.04 3.22 2.82 2z3bB1 ARG 89 HD3 -0.01 -0.04 -0.13 -0.04 3.22 3.00 2z3bB1 SER 90 H 0.10 0.18 -0.57 -0.55 8.46 7.62 2z3bB1 SER 90 HA 0.04 0.18 0.84 -0.75 4.49 4.79 2z3bB1 SER 90 HB2 0.03 -0.08 0.12 -0.04 3.95 3.98 2z3bB1 SER 90 HB3 0.04 0.12 0.05 -0.04 3.93 4.10 2z3bB1 ASP 91 H 0.12 0.37 -0.28 -0.55 8.40 8.06 2z3bB1 ASP 91 HA 0.05 0.01 0.61 -0.75 4.63 4.55 2z3bB1 ASP 91 HB2 0.08 0.21 0.16 -0.04 2.71 3.12 2z3bB1 ASP 91 HB3 0.15 0.07 0.22 -0.04 2.70 3.11 2z3bB1 LYS 92 H 0.04 0.14 0.19 -0.55 8.42 8.24 2z3bB1 LYS 92 HA 0.03 0.15 0.20 -0.75 4.32 3.95 2z3bB1 LYS 92 HB2 0.02 0.05 0.17 -0.04 1.87 2.07 2z3bB1 LYS 92 HB3 0.03 -0.08 0.12 -0.04 1.79 1.81 2z3bB1 LYS 92 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.35 2z3bB1 LYS 92 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 2z3bB1 LYS 92 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2z3bB1 LYS 92 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 2z3bB1 LYS 92 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2z3bB1 LYS 92 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2z3bB1 VAL 93 H 0.05 -0.06 -0.24 -0.55 8.24 7.43 2z3bB1 VAL 93 HA 0.04 0.25 0.70 -0.75 4.13 4.37 2z3bB1 VAL 93 HB 0.04 -0.05 0.05 -0.04 2.12 2.12 2z3bB1 VAL 93 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 2z3bB1 VAL 93 HG23 0.02 0.00 -0.03 -0.04 0.95 0.91 2z3bB1 LEU 94 H 0.09 0.01 -0.01 -0.55 8.37 7.91 2z3bB1 LEU 94 HA 0.16 0.00 0.30 -0.75 4.35 4.06 2z3bB1 LEU 94 HB2 0.14 0.08 0.15 -0.04 1.64 1.97 2z3bB1 LEU 94 HB3 0.12 0.03 0.04 -0.04 1.64 1.80 2z3bB1 LEU 94 HG -0.01 -0.06 0.05 -0.04 1.64 1.58 2z3bB1 LEU 94 HD13 -0.24 0.01 -0.02 -0.04 0.93 0.64 2z3bB1 LEU 94 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 2z3bB1 ARG 95 H 0.17 0.38 -0.28 -0.55 8.46 8.18 2z3bB1 ARG 95 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2z3bB1 ARG 95 HB2 0.04 -0.01 0.24 -0.04 1.90 2.13 2z3bB1 ARG 95 HB3 0.09 0.31 0.05 -0.04 1.80 2.20 2z3bB1 ARG 95 HG2 0.01 -0.06 -0.49 -0.04 1.67 1.08 2z3bB1 ARG 95 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.57 2z3bB1 ARG 95 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 2z3bB1 ARG 95 HD3 0.03 0.16 -0.13 -0.04 3.22 3.23 2z3bB1 LYS 96 H 0.09 0.29 -0.45 -0.55 8.42 7.79 2z3bB1 LYS 96 HA 0.00 0.11 0.60 -0.75 4.32 4.28 2z3bB1 LYS 96 HB2 0.05 0.07 0.04 -0.04 1.87 1.99 2z3bB1 LYS 96 HB3 0.02 -0.08 0.11 -0.04 1.79 1.81 2z3bB1 LYS 96 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2z3bB1 LYS 96 HG3 0.04 0.17 0.10 -0.04 1.46 1.73 2z3bB1 LYS 96 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 2z3bB1 LYS 96 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 2z3bB1 LYS 96 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2z3bB1 LYS 96 HE3 0.02 0.13 0.08 -0.04 2.99 3.17 2z3bB1 LEU 97 H 0.16 0.43 -0.34 -0.55 8.37 8.08 2z3bB1 LEU 97 HA 0.11 -0.02 0.36 -0.75 4.35 4.03 2z3bB1 LEU 97 HB2 0.44 0.18 0.15 -0.04 1.64 2.37 2z3bB1 LEU 97 HB3 0.32 -0.19 0.01 -0.04 1.64 1.74 2z3bB1 LEU 97 HG 0.24 0.09 0.13 -0.04 1.64 2.06 2z3bB1 LEU 97 HD13 0.35 -0.03 0.02 -0.04 0.93 1.23 2z3bB1 LEU 97 HD23 0.15 -0.04 0.04 -0.04 0.89 1.00 2z3bB1 GLU 98 H 0.05 0.08 0.23 -0.55 8.60 8.41 2z3bB1 GLU 98 HA -0.02 0.20 0.70 -0.75 4.29 4.42 2z3bB1 GLU 98 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 2z3bB1 GLU 98 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.92 2z3bB1 GLU 98 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 2z3bB1 GLU 98 HG3 -0.01 0.11 -0.00 -0.04 2.34 2.40 2z3bB1 ALA 99 H 0.10 -0.02 -0.02 -0.55 8.40 7.91 2z3bB1 ALA 99 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2z3bB1 ALA 99 HB3 -0.25 -0.02 0.09 -0.04 1.41 1.19 2z3bB1 MET 100 H 0.02 0.02 0.25 -0.55 8.47 8.22 2z3bB1 MET 100 HA 0.27 0.23 0.94 -0.75 4.52 5.20 2z3bB1 MET 100 HB2 0.04 -0.11 0.09 -0.04 2.15 2.13 2z3bB1 MET 100 HB3 0.06 0.06 0.11 -0.04 2.03 2.21 2z3bB1 MET 100 HG2 -0.06 0.01 -0.09 -0.04 2.63 2.45 2z3bB1 MET 100 HG3 -0.01 0.14 -0.08 -0.04 2.56 2.57 2z3bB1 MET 100 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.04 2z3bB1 LEU 101 H 0.26 0.62 0.39 -0.55 8.37 9.09 2z3bB1 LEU 101 HA 0.38 0.26 0.94 -0.75 4.35 5.17 2z3bB1 LEU 101 HB2 0.46 0.02 -0.04 -0.04 1.64 2.05 2z3bB1 LEU 101 HB3 0.21 -0.09 0.05 -0.04 1.64 1.77 2z3bB1 LEU 101 HG -0.01 -0.02 -0.13 -0.04 1.64 1.43 2z3bB1 LEU 101 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.54 2z3bB1 LEU 101 HD23 0.13 0.01 -0.19 -0.04 0.89 0.80 2z3bB1 ILE 102 H 0.14 0.56 0.35 -0.55 8.25 8.75 2z3bB1 ILE 102 HA 0.02 0.34 1.08 -0.75 4.18 4.86 2z3bB1 ILE 102 HB 0.04 -0.07 0.07 -0.04 1.89 1.89 2z3bB1 ILE 102 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 2z3bB1 ILE 102 HG13 0.05 -0.06 -0.38 -0.04 1.21 0.77 2z3bB1 ILE 102 HG23 -0.01 0.03 -0.26 -0.04 0.93 0.65 2z3bB1 ILE 102 HD13 -0.01 -0.02 -0.32 -0.04 0.88 0.49 2z3bB1 VAL 103 H -0.03 0.55 0.27 -0.55 8.24 8.48 2z3bB1 VAL 103 HA -0.04 0.34 1.06 -0.75 4.13 4.73 2z3bB1 VAL 103 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 2z3bB1 VAL 103 HG13 -0.69 -0.02 -0.17 -0.04 0.97 0.05 2z3bB1 VAL 103 HG23 -0.11 -0.01 -0.06 -0.04 0.95 0.73 2z3bB1 MET 104 H 0.03 0.50 0.33 -0.55 8.47 8.78 2z3bB1 MET 104 HA 0.04 0.16 0.71 -0.75 4.52 4.67 2z3bB1 MET 104 HB2 0.02 0.15 0.14 -0.04 2.15 2.42 2z3bB1 MET 104 HB3 0.00 -0.04 -0.21 -0.04 2.03 1.75 2z3bB1 MET 104 HG2 0.02 -0.06 -0.01 -0.04 2.63 2.55 2z3bB1 MET 104 HG3 0.03 0.04 -0.21 -0.04 2.56 2.38 2z3bB1 MET 104 HE3 0.00 0.02 -0.22 -0.04 2.10 1.87 2z3bB1 ASN 105 H 0.05 0.33 0.25 -0.55 8.53 8.61 2z3bB1 ASN 105 HA 0.06 0.34 0.72 -0.75 4.76 5.13 2z3bB1 ASN 105 HB2 0.08 0.05 0.31 -0.04 2.88 3.27 2z3bB1 ASN 105 HB3 0.09 0.02 0.12 -0.04 2.79 2.98 2z3bB1 ASN 105 HD21 0.05 -0.07 0.09 -0.04 7.03 7.05 2z3bB1 ASN 105 HD22 0.07 0.14 0.07 -0.04 7.74 7.99 2z3bB1 GLN 106 H 0.05 0.20 0.20 -0.55 8.47 8.36 2z3bB1 GLN 106 HA 0.03 0.10 0.27 -0.75 4.36 4.00 2z3bB1 GLN 106 HB2 0.03 0.02 0.19 -0.04 2.15 2.35 2z3bB1 GLN 106 HB3 0.03 -0.02 0.09 -0.04 2.02 2.07 2z3bB1 GLN 106 HG2 0.02 0.05 0.05 -0.04 2.40 2.48 2z3bB1 GLN 106 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 2z3bB1 GLN 106 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2z3bB1 GLN 106 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 2z3bB1 ASP 107 H 0.03 -0.10 -0.30 -0.55 8.40 7.49 2z3bB1 ASP 107 HA 0.02 0.19 0.45 -0.75 4.63 4.53 2z3bB1 ASP 107 HB2 0.03 -0.09 0.06 -0.04 2.71 2.67 2z3bB1 ASP 107 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2z3bB1 THR 108 H 0.03 0.02 -0.03 -0.55 8.28 7.75 2z3bB1 THR 108 HA 0.01 0.23 0.85 -0.75 4.39 4.73 2z3bB1 THR 108 HB 0.02 0.13 -0.25 -0.04 4.32 4.18 2z3bB1 THR 108 HG23 0.03 -0.05 -0.08 -0.04 1.22 1.08 2z3bB1 LEU 109 H 0.01 0.28 0.16 -0.55 8.37 8.28 2z3bB1 LEU 109 HA 0.00 0.18 0.88 -0.75 4.35 4.66 2z3bB1 LEU 109 HB2 -0.01 0.00 -0.13 -0.04 1.64 1.46 2z3bB1 LEU 109 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.61 2z3bB1 LEU 109 HG -0.03 0.02 -0.20 -0.04 1.64 1.38 2z3bB1 LEU 109 HD13 -0.08 0.00 -0.37 -0.04 0.93 0.44 2z3bB1 LEU 109 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.66 2z3bB1 LEU 110 H 0.00 0.68 0.34 -0.55 8.37 8.84 2z3bB1 LEU 110 HA -0.00 0.37 1.07 -0.75 4.35 5.03 2z3bB1 LEU 110 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.55 2z3bB1 LEU 110 HB3 0.01 0.01 -0.21 -0.04 1.64 1.41 2z3bB1 LEU 110 HG 0.01 0.02 -0.20 -0.04 1.64 1.43 2z3bB1 LEU 110 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 2z3bB1 LEU 110 HD23 0.04 -0.03 -0.26 -0.04 0.89 0.60 2z3bB1 LEU 111 H -0.01 0.61 0.36 -0.55 8.37 8.79 2z3bB1 LEU 111 HA 0.02 0.28 1.02 -0.75 4.35 4.91 2z3bB1 LEU 111 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 2z3bB1 LEU 111 HB3 -0.01 -0.05 0.19 -0.04 1.64 1.73 2z3bB1 LEU 111 HG -0.02 -0.04 -0.27 -0.04 1.64 1.28 2z3bB1 LEU 111 HD13 0.02 0.04 -0.03 -0.04 0.93 0.92 2z3bB1 LEU 111 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2z3bB1 VAL 112 H 0.08 0.66 0.33 -0.55 8.24 8.76 2z3bB1 VAL 112 HA 0.02 0.48 1.07 -0.75 4.13 4.95 2z3bB1 VAL 112 HB 0.26 -0.09 0.03 -0.04 2.12 2.27 2z3bB1 VAL 112 HG13 0.24 0.03 -0.10 -0.04 0.97 1.10 2z3bB1 VAL 112 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.68 2z3bB1 SER 113 H -0.14 0.52 0.27 -0.55 8.46 8.56 2z3bB1 SER 113 HA -0.53 0.24 1.09 -0.75 4.49 4.54 2z3bB1 SER 113 HB2 -0.30 0.11 0.09 -0.04 3.95 3.81 2z3bB1 SER 113 HB3 -0.17 0.04 -0.04 -0.04 3.93 3.71 2z3bB1 GLY 114 H -1.29 0.31 0.11 -0.55 8.43 7.02 2z3bB1 GLY 114 HA2 -2.07 0.03 0.44 -0.51 4.01 1.89 2z3bB1 GLY 114 HA3 -1.39 0.19 0.31 -0.51 4.01 2.61 2z3bB1 THR 115 H -0.39 -0.03 -0.28 -0.55 8.28 7.03 2z3bB1 THR 115 HA -0.17 0.31 0.91 -0.75 4.39 4.69 2z3bB1 THR 115 HB -0.10 0.02 0.15 -0.04 4.32 4.35 2z3bB1 THR 115 HG23 -0.12 0.02 -0.00 -0.04 1.22 1.08 2z3bB1 GLY 116 H -0.30 0.35 -0.22 -0.55 8.43 7.72 2z3bB1 GLY 116 HA2 -0.07 0.07 0.26 -0.51 4.01 3.77 2z3bB1 GLY 116 HA3 -0.06 0.14 0.35 -0.51 4.01 3.92 2z3bB1 GLU 117 H -0.14 -0.05 -0.09 -0.55 8.60 7.78 2z3bB1 GLU 117 HA -0.05 0.18 0.72 -0.75 4.29 4.39 2z3bB1 GLU 117 HB2 -0.08 -0.11 -0.01 -0.04 2.09 1.84 2z3bB1 GLU 117 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.88 2z3bB1 GLU 117 HG2 -0.09 -0.00 -0.18 -0.04 2.34 2.02 2z3bB1 GLU 117 HG3 -0.08 -0.02 -0.06 -0.04 2.34 2.14 2z3bB1 VAL 118 H -0.02 0.26 0.16 -0.55 8.24 8.08 2z3bB1 VAL 118 HA 0.00 0.36 0.83 -0.75 4.13 4.57 2z3bB1 VAL 118 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 2z3bB1 VAL 118 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2z3bB1 VAL 118 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 2z3bB1 ILE 119 H -0.01 0.53 0.25 -0.55 8.25 8.47 2z3bB1 ILE 119 HA -0.01 0.21 1.13 -0.75 4.18 4.76 2z3bB1 ILE 119 HB -0.02 -0.04 0.07 -0.04 1.89 1.85 2z3bB1 ILE 119 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.42 2z3bB1 ILE 119 HG13 -0.02 0.05 -0.61 -0.04 1.21 0.59 2z3bB1 ILE 119 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 2z3bB1 ILE 119 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.68 2z3bB1 GLU 120 H -0.01 0.27 0.19 -0.55 8.60 8.50 2z3bB1 GLU 120 HA -0.01 0.35 1.06 -0.75 4.29 4.94 2z3bB1 GLU 120 HB2 -0.00 -0.07 0.01 -0.04 2.09 1.99 2z3bB1 GLU 120 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.10 2z3bB1 GLU 120 HG2 -0.00 0.18 -0.11 -0.04 2.34 2.37 2z3bB1 GLU 120 HG3 -0.00 0.06 0.14 -0.04 2.34 2.49 2z3bB1 PRO 121 HA -0.02 0.09 0.38 -0.51 4.44 4.38 2z3bB1 PRO 121 HB2 -0.03 -0.30 0.05 -0.04 2.28 1.96 2z3bB1 PRO 121 HB3 -0.03 0.23 0.06 -0.04 2.02 2.23 2z3bB1 PRO 121 HG2 -0.02 -0.07 -0.04 -0.04 2.03 1.85 2z3bB1 PRO 121 HG3 -0.05 0.03 -0.29 -0.04 2.03 1.69 2z3bB1 PRO 121 HD2 -0.01 0.32 0.29 -0.04 3.68 4.24 2z3bB1 PRO 121 HD3 -0.02 0.15 0.08 -0.04 3.65 3.81 2z3bB1 ASP 122 H -0.01 0.15 0.21 -0.55 8.40 8.20 2z3bB1 ASP 122 HA -0.00 0.21 0.74 -0.75 4.63 4.83 2z3bB1 ASP 122 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 2z3bB1 ASP 122 HB3 -0.00 0.04 0.15 -0.04 2.70 2.84 2z3bB1 ASP 123 H -0.01 -0.02 -0.05 -0.55 8.40 7.77 2z3bB1 ASP 123 HA 0.00 0.32 0.98 -0.75 4.63 5.18 2z3bB1 ASP 123 HB2 -0.00 0.07 0.16 -0.04 2.71 2.90 2z3bB1 ASP 123 HB3 -0.00 0.02 -0.13 -0.04 2.70 2.54 2z3bB1 GLY 124 H -0.01 0.13 -0.18 -0.55 8.43 7.82 2z3bB1 GLY 124 HA2 -0.01 0.02 0.29 -0.51 4.01 3.81 2z3bB1 GLY 124 HA3 0.01 0.25 0.58 -0.51 4.01 4.34 2z3bB1 ILE 125 H -0.05 -0.01 -0.21 -0.55 8.25 7.43 2z3bB1 ILE 125 HA -0.21 0.35 1.08 -0.75 4.18 4.65 2z3bB1 ILE 125 HB -0.04 -0.08 -0.01 -0.04 1.89 1.72 2z3bB1 ILE 125 HG12 -0.08 0.05 -0.07 -0.04 1.49 1.35 2z3bB1 ILE 125 HG13 -0.03 0.02 -0.57 -0.04 1.21 0.59 2z3bB1 ILE 125 HG23 -0.22 0.00 -0.24 -0.04 0.93 0.43 2z3bB1 ILE 125 HD13 0.09 -0.02 -0.22 -0.04 0.88 0.68 2z3bB1 LEU 126 H -0.29 0.49 0.23 -0.55 8.37 8.26 2z3bB1 LEU 126 HA -0.09 0.16 0.73 -0.75 4.35 4.39 2z3bB1 LEU 126 HB2 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2z3bB1 LEU 126 HB3 -0.06 0.00 -0.07 -0.04 1.64 1.47 2z3bB1 LEU 126 HG -0.07 -0.07 -0.46 -0.04 1.64 1.00 2z3bB1 LEU 126 HD13 -0.03 0.03 -0.30 -0.04 0.93 0.59 2z3bB1 LEU 126 HD23 -0.04 0.04 0.01 -0.04 0.89 0.86 2z3bB1 ALA 127 H -0.04 0.29 0.14 -0.55 8.40 8.23 2z3bB1 ALA 127 HA 0.00 0.27 0.95 -0.75 4.34 4.81 2z3bB1 ALA 127 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.44 2z3bB1 ILE 128 H 0.04 0.58 0.34 -0.55 8.25 8.66 2z3bB1 ILE 128 HA 0.01 0.19 0.77 -0.75 4.18 4.39 2z3bB1 ILE 128 HB 0.00 -0.07 0.15 -0.04 1.89 1.93 2z3bB1 ILE 128 HG12 0.03 0.00 -0.14 -0.04 1.49 1.35 2z3bB1 ILE 128 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.02 2z3bB1 ILE 128 HG23 0.01 -0.00 -0.28 -0.04 0.93 0.62 2z3bB1 ILE 128 HD13 0.04 -0.03 -0.22 -0.04 0.88 0.63 2z3bB1 GLY 129 H -0.00 0.17 0.18 -0.55 8.43 8.24 2z3bB1 GLY 129 HA2 -0.01 0.05 0.36 -0.51 4.01 3.91 2z3bB1 GLY 129 HA3 0.02 0.39 0.78 -0.51 4.01 4.68 2z3bB1 SER 130 H 0.05 0.46 -0.05 -0.55 8.46 8.37 2z3bB1 SER 130 HA 0.05 0.07 0.20 -0.75 4.49 4.06 2z3bB1 SER 130 HB2 0.14 -0.05 -0.04 -0.04 3.95 3.95 2z3bB1 SER 130 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 2z3bB1 GLY 131 H 0.10 0.11 -0.27 -0.55 8.43 7.83 2z3bB1 GLY 131 HA2 0.30 0.17 0.62 -0.51 4.01 4.58 2z3bB1 GLY 131 HA3 0.18 0.07 0.21 -0.51 4.01 3.96 2z3bB1 GLY 132 H 0.04 0.59 -0.75 -0.55 8.43 7.76 2z3bB1 GLY 132 HA2 0.08 0.03 -0.06 -0.51 4.01 3.54 2z3bB1 GLY 132 HA3 0.02 0.06 -0.16 -0.51 4.01 3.42 2z3bB1 ASN 133 H -0.15 0.19 -0.39 -0.55 8.53 7.64 2z3bB1 ASN 133 HA -0.09 0.11 0.49 -0.75 4.76 4.51 2z3bB1 ASN 133 HB2 -0.51 0.03 0.01 -0.04 2.88 2.36 2z3bB1 ASN 133 HB3 -0.30 0.03 -0.04 -0.04 2.79 2.44 2z3bB1 ASN 133 HD21 -0.08 0.02 -0.02 -0.04 7.03 6.91 2z3bB1 ASN 133 HD22 -0.17 0.03 -0.02 -0.04 7.74 7.54 2z3bB1 TYR 134 H -0.41 0.23 -0.12 -0.55 8.29 7.44 2z3bB1 TYR 134 HA 0.02 0.09 0.64 -0.75 4.56 4.56 2z3bB1 TYR 134 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 2z3bB1 TYR 134 HB3 0.01 0.03 -0.00 -0.04 2.98 2.98 2z3bB1 TYR 134 HD2 0.03 -0.01 0.04 -0.04 7.15 7.16 2z3bB1 TYR 134 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 2z3bB1 ALA 135 H 0.12 0.49 -0.13 -0.55 8.40 8.34 2z3bB1 ALA 135 HA 0.01 0.12 0.43 -0.75 4.34 4.15 2z3bB1 ALA 135 HB3 0.11 0.01 -0.17 -0.04 1.41 1.32 2z3bB1 LEU 136 H 0.09 0.52 -0.32 -0.55 8.37 8.11 2z3bB1 LEU 136 HA 0.25 0.01 0.30 -0.75 4.35 4.15 2z3bB1 LEU 136 HB2 0.05 0.09 0.08 -0.04 1.64 1.82 2z3bB1 LEU 136 HB3 0.02 0.14 0.12 -0.04 1.64 1.87 2z3bB1 LEU 136 HG 0.03 -0.01 -0.22 -0.04 1.64 1.41 2z3bB1 LEU 136 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2z3bB1 LEU 136 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2z3bB1 ALA 137 H 0.05 0.48 -0.24 -0.55 8.40 8.14 2z3bB1 ALA 137 HA 0.05 0.03 0.44 -0.75 4.34 4.11 2z3bB1 ALA 137 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2z3bB1 ALA 138 H 0.05 0.58 -0.16 -0.55 8.40 8.33 2z3bB1 ALA 138 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2z3bB1 ALA 138 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2z3bB1 GLY 139 H 0.02 0.70 -0.12 -0.55 8.43 8.49 2z3bB1 GLY 139 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.72 2z3bB1 GLY 139 HA3 0.19 0.09 0.21 -0.51 4.01 3.99 2z3bB1 ARG 140 H 0.11 0.54 -0.30 -0.55 8.46 8.25 2z3bB1 ARG 140 HA 0.05 0.03 0.46 -0.75 4.34 4.13 2z3bB1 ARG 140 HB2 0.06 0.13 0.14 -0.04 1.90 2.19 2z3bB1 ARG 140 HB3 0.04 -0.06 0.01 -0.04 1.80 1.74 2z3bB1 ARG 140 HG2 0.04 -0.06 0.00 -0.04 1.67 1.62 2z3bB1 ARG 140 HG3 0.06 0.19 0.04 -0.04 1.67 1.92 2z3bB1 ARG 140 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 2z3bB1 ARG 140 HD3 0.01 -0.07 0.01 -0.04 3.22 3.13 2z3bB1 ALA 141 H 0.06 0.44 -0.35 -0.55 8.40 8.01 2z3bB1 ALA 141 HA 0.16 0.01 0.33 -0.75 4.34 4.09 2z3bB1 ALA 141 HB3 0.08 0.04 0.10 -0.04 1.41 1.59 2z3bB1 LEU 142 H 0.03 0.38 -0.28 -0.55 8.37 7.95 2z3bB1 LEU 142 HA 0.04 0.05 0.35 -0.75 4.35 4.02 2z3bB1 LEU 142 HB2 -0.02 0.06 0.05 -0.04 1.64 1.70 2z3bB1 LEU 142 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.42 2z3bB1 LEU 142 HG -0.01 0.22 -0.04 -0.04 1.64 1.77 2z3bB1 LEU 142 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2z3bB1 LEU 142 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2z3bB1 LYS 143 H -0.01 0.51 -0.17 -0.55 8.42 8.19 2z3bB1 LYS 143 HA -0.18 0.01 0.28 -0.75 4.32 3.67 2z3bB1 LYS 143 HB2 -0.09 0.01 0.09 -0.04 1.87 1.83 2z3bB1 LYS 143 HB3 -0.04 0.08 0.15 -0.04 1.79 1.93 2z3bB1 LYS 143 HG2 -0.07 -0.01 -0.12 -0.04 1.46 1.22 2z3bB1 LYS 143 HG3 -0.40 -0.06 0.07 -0.04 1.46 1.03 2z3bB1 LYS 143 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.54 2z3bB1 LYS 143 HD3 -0.03 0.03 0.03 -0.04 1.68 1.68 2z3bB1 LYS 143 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 2z3bB1 LYS 143 HE3 0.08 -0.11 0.03 -0.04 2.99 2.95 2z3bB1 LYS 144 H -0.06 0.44 -0.26 -0.55 8.42 7.98 2z3bB1 LYS 144 HA -0.11 0.08 0.51 -0.75 4.32 4.05 2z3bB1 LYS 144 HB2 -0.14 0.01 0.09 -0.04 1.87 1.79 2z3bB1 LYS 144 HB3 -0.36 0.05 0.10 -0.04 1.79 1.54 2z3bB1 LYS 144 HG2 -0.56 0.01 -0.21 -0.04 1.46 0.66 2z3bB1 LYS 144 HG3 -0.19 -0.03 0.04 -0.04 1.46 1.23 2z3bB1 LYS 144 HD2 -0.18 0.02 -0.02 -0.04 1.69 1.47 2z3bB1 LYS 144 HD3 -0.49 -0.01 -0.06 -0.04 1.68 1.08 2z3bB1 LYS 144 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2z3bB1 LYS 144 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.87 2z3bB1 HIS 145 H -0.02 0.47 -0.04 -0.55 8.41 8.28 2z3bB1 HIS 145 HA 0.01 0.18 0.92 -0.75 4.63 4.98 2z3bB1 HIS 145 HB2 0.00 0.09 0.09 -0.04 3.26 3.41 2z3bB1 HIS 145 HB3 0.01 -0.05 0.13 -0.04 3.20 3.25 2z3bB1 HIS 145 HD2 0.01 0.13 0.13 -0.04 6.97 7.19 2z3bB1 HIS 145 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2z3bB1 ALA 146 H 0.04 0.52 -0.11 -0.55 8.40 8.31 2z3bB1 ALA 146 HA 0.05 0.11 0.71 -0.75 4.34 4.45 2z3bB1 ALA 146 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 2z3bB1 GLY 147 H 0.02 0.24 -0.15 -0.55 8.43 7.99 2z3bB1 GLY 147 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 2z3bB1 GLY 147 HA3 0.05 0.26 0.40 -0.51 4.01 4.21 2z3bB1 GLU 148 H 0.06 0.09 -0.31 -0.55 8.60 7.90 2z3bB1 GLU 148 HA 0.07 0.09 0.33 -0.75 4.29 4.02 2z3bB1 GLU 148 HB2 0.04 -0.00 0.02 -0.04 2.09 2.10 2z3bB1 GLU 148 HB3 0.03 0.01 0.01 -0.04 1.99 2.01 2z3bB1 GLU 148 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.32 2z3bB1 GLU 148 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 2z3bB1 SER 149 H 0.06 0.24 -0.41 -0.55 8.46 7.81 2z3bB1 SER 149 HA 0.04 0.17 0.68 -0.75 4.49 4.62 2z3bB1 SER 149 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 2z3bB1 SER 149 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.87 2z3bB1 MET 150 H 0.10 0.31 -0.20 -0.55 8.47 8.13 2z3bB1 MET 150 HA 0.06 0.10 0.94 -0.75 4.52 4.87 2z3bB1 MET 150 HB2 0.03 0.03 -0.10 -0.04 2.15 2.07 2z3bB1 MET 150 HB3 0.04 -0.12 -0.12 -0.04 2.03 1.79 2z3bB1 MET 150 HG2 0.03 0.02 -0.23 -0.04 2.63 2.41 2z3bB1 MET 150 HG3 0.03 0.19 -0.17 -0.04 2.56 2.57 2z3bB1 MET 150 HE3 -0.00 0.00 -0.21 -0.04 2.10 1.86 2z3bB1 SER 151 H 0.07 0.05 0.09 -0.55 8.46 8.13 2z3bB1 SER 151 HA 0.15 0.31 0.69 -0.75 4.49 4.89 2z3bB1 SER 151 HB2 0.06 -0.04 0.13 -0.04 3.95 4.06 2z3bB1 SER 151 HB3 0.05 0.15 0.07 -0.04 3.93 4.16 2z3bB1 ALA 152 H 0.14 0.27 0.11 -0.55 8.40 8.36 2z3bB1 ALA 152 HA 0.19 0.11 0.18 -0.75 4.34 4.06 2z3bB1 ALA 152 HB3 0.12 0.06 -0.09 -0.04 1.41 1.46 2z3bB1 SER 153 H 0.08 0.12 -0.19 -0.55 8.46 7.92 2z3bB1 SER 153 HA 0.08 0.08 0.39 -0.75 4.49 4.28 2z3bB1 SER 153 HB2 0.04 0.04 -0.09 -0.04 3.95 3.91 2z3bB1 SER 153 HB3 0.05 0.09 0.00 -0.04 3.93 4.03 2z3bB1 GLU 154 H 0.06 0.05 -0.35 -0.55 8.60 7.82 2z3bB1 GLU 154 HA 0.02 0.06 0.41 -0.75 4.29 4.03 2z3bB1 GLU 154 HB2 0.05 -0.05 0.12 -0.04 2.09 2.17 2z3bB1 GLU 154 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 2z3bB1 GLU 154 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 2z3bB1 GLU 154 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.28 2z3bB1 ILE 155 H 0.05 0.59 -0.31 -0.55 8.25 8.03 2z3bB1 ILE 155 HA -0.04 0.04 0.37 -0.75 4.18 3.80 2z3bB1 ILE 155 HB 0.07 0.12 -0.02 -0.04 1.89 2.03 2z3bB1 ILE 155 HG12 -0.05 -0.06 -0.21 -0.04 1.49 1.14 2z3bB1 ILE 155 HG13 -0.00 0.05 -0.24 -0.04 1.21 0.98 2z3bB1 ILE 155 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.76 2z3bB1 ILE 155 HD13 -0.30 0.01 -0.21 -0.04 0.88 0.34 2z3bB1 ALA 156 H 0.09 0.49 -0.22 -0.55 8.40 8.21 2z3bB1 ALA 156 HA 0.08 -0.01 0.13 -0.75 4.34 3.79 2z3bB1 ALA 156 HB3 0.18 0.02 -0.09 -0.04 1.41 1.48 2z3bB1 ARG 157 H 0.00 0.61 -0.30 -0.55 8.46 8.22 2z3bB1 ARG 157 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2z3bB1 ARG 157 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.83 2z3bB1 ARG 157 HB3 0.00 0.11 0.09 -0.04 1.80 1.96 2z3bB1 ARG 157 HG2 -0.01 0.03 -0.13 -0.04 1.67 1.52 2z3bB1 ARG 157 HG3 -0.01 -0.07 -0.15 -0.04 1.67 1.40 2z3bB1 ARG 157 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2z3bB1 ARG 157 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 2z3bB1 ALA 158 H -0.06 0.58 -0.20 -0.55 8.40 8.18 2z3bB1 ALA 158 HA -0.05 -0.00 0.29 -0.75 4.34 3.83 2z3bB1 ALA 158 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 2z3bB1 ALA 159 H -0.29 0.73 -0.25 -0.55 8.40 8.05 2z3bB1 ALA 159 HA -0.21 -0.01 0.40 -0.75 4.34 3.77 2z3bB1 ALA 159 HB3 -0.93 0.03 -0.00 -0.04 1.41 0.47 2z3bB1 LEU 160 H -0.21 0.47 -0.23 -0.55 8.37 7.85 2z3bB1 LEU 160 HA -0.04 -0.06 0.34 -0.75 4.35 3.84 2z3bB1 LEU 160 HB2 -0.04 0.21 0.07 -0.04 1.64 1.83 2z3bB1 LEU 160 HB3 -0.01 0.03 -0.13 -0.04 1.64 1.49 2z3bB1 LEU 160 HG 0.05 -0.03 -0.28 -0.04 1.64 1.34 2z3bB1 LEU 160 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2z3bB1 LEU 160 HD23 0.08 0.01 -0.27 -0.04 0.89 0.67 2z3bB1 GLU 161 H -0.06 0.52 -0.30 -0.55 8.60 8.22 2z3bB1 GLU 161 HA -0.02 0.01 0.30 -0.75 4.29 3.83 2z3bB1 GLU 161 HB2 -0.04 0.09 0.11 -0.04 2.09 2.21 2z3bB1 GLU 161 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.86 2z3bB1 GLU 161 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2z3bB1 GLU 161 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.31 2z3bB1 THR 162 H -0.05 0.56 -0.13 -0.55 8.28 8.11 2z3bB1 THR 162 HA -0.02 0.04 0.41 -0.75 4.39 4.06 2z3bB1 THR 162 HB -0.03 0.06 0.10 -0.04 4.32 4.41 2z3bB1 THR 162 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2z3bB1 ALA 163 H -0.01 0.54 -0.27 -0.55 8.40 8.11 2z3bB1 ALA 163 HA 0.07 -0.05 0.29 -0.75 4.34 3.90 2z3bB1 ALA 163 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 2z3bB1 GLY 164 H 0.00 0.57 -0.29 -0.55 8.43 8.16 2z3bB1 GLY 164 HA2 0.01 0.13 0.40 -0.51 4.01 4.04 2z3bB1 GLY 164 HA3 0.00 0.01 0.11 -0.51 4.01 3.62 2z3bB1 GLU 165 H -0.02 0.41 -0.23 -0.55 8.60 8.21 2z3bB1 GLU 165 HA -0.03 0.00 0.40 -0.75 4.29 3.90 2z3bB1 GLU 165 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 2z3bB1 GLU 165 HB3 -0.03 0.13 0.15 -0.04 1.99 2.20 2z3bB1 GLU 165 HG2 -0.04 -0.00 -0.05 -0.04 2.34 2.21 2z3bB1 GLU 165 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 2z3bB1 ILE 166 H -0.07 0.19 -0.36 -0.55 8.25 7.46 2z3bB1 ILE 166 HA -0.11 0.31 1.23 -0.75 4.18 4.85 2z3bB1 ILE 166 HB -0.19 -0.05 0.08 -0.04 1.89 1.70 2z3bB1 ILE 166 HG12 -0.14 0.03 -0.05 -0.04 1.49 1.28 2z3bB1 ILE 166 HG13 -0.46 0.01 -0.25 -0.04 1.21 0.48 2z3bB1 ILE 166 HG23 -0.07 0.05 -0.15 -0.04 0.93 0.72 2z3bB1 ILE 166 HD13 -0.34 -0.03 -0.05 -0.04 0.88 0.42 2z3bB1 CYS 167 H -0.09 0.53 0.05 -0.55 8.50 8.44 2z3bB1 CYS 167 HA -0.17 0.10 0.85 -0.75 4.58 4.61 2z3bB1 CYS 167 HB2 -0.02 -0.05 0.11 -0.04 2.97 2.97 2z3bB1 CYS 167 HB3 0.05 0.18 0.23 -0.04 2.97 3.38 2z3bB1 VAL 168 H -0.17 0.16 0.16 -0.55 8.24 7.85 2z3bB1 VAL 168 HA -0.16 0.18 0.34 -0.75 4.13 3.74 2z3bB1 VAL 168 HB -0.33 0.02 0.12 -0.04 2.12 1.88 2z3bB1 VAL 168 HG13 -0.17 0.01 0.06 -0.04 0.97 0.83 2z3bB1 VAL 168 HG23 -0.82 -0.01 -0.02 -0.04 0.95 0.06 2z3bB1 TYR 169 H -0.04 -0.01 -0.47 -0.55 8.29 7.22 2z3bB1 TYR 169 HA -0.08 0.20 0.43 -0.75 4.56 4.36 2z3bB1 TYR 169 HB2 -0.02 -0.06 -0.04 -0.04 3.06 2.89 2z3bB1 TYR 169 HB3 -0.08 0.02 0.09 -0.04 2.98 2.97 2z3bB1 TYR 169 HD2 -0.19 -0.02 -0.05 -0.04 7.15 6.85 2z3bB1 TYR 169 HE2 -0.22 0.08 -0.03 -0.04 6.85 6.63 2z3bB1 THR 170 H 0.03 0.53 -0.30 -0.55 8.28 7.99 2z3bB1 THR 170 HA 0.07 -0.01 0.87 -0.75 4.39 4.57 2z3bB1 THR 170 HB 0.05 0.25 -0.01 -0.04 4.32 4.58 2z3bB1 THR 170 HG23 0.05 0.00 -0.12 -0.04 1.22 1.12 2z3bB1 ASN 171 H 0.05 -0.09 0.18 -0.55 8.53 8.13 2z3bB1 ASN 171 HA 0.02 0.42 0.97 -0.75 4.76 5.42 2z3bB1 ASN 171 HB2 0.06 -0.07 0.21 -0.04 2.88 3.04 2z3bB1 ASN 171 HB3 0.07 0.11 0.03 -0.04 2.79 2.96 2z3bB1 ASN 171 HD21 0.13 0.38 0.11 -0.04 7.03 7.61 2z3bB1 ASN 171 HD22 0.18 0.05 0.07 -0.04 7.74 8.01 2z3bB1 ASP 172 H 0.03 0.17 0.13 -0.55 8.40 8.18 2z3bB1 ASP 172 HA 0.01 0.18 0.49 -0.75 4.63 4.56 2z3bB1 ASP 172 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 2z3bB1 ASP 172 HB3 0.00 0.07 0.00 -0.04 2.70 2.73 2z3bB1 GLN 173 H 0.04 0.00 -0.17 -0.55 8.47 7.80 2z3bB1 GLN 173 HA 0.03 0.17 0.79 -0.75 4.36 4.59 2z3bB1 GLN 173 HB2 0.06 -0.02 0.33 -0.04 2.15 2.47 2z3bB1 GLN 173 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2z3bB1 GLN 173 HG2 0.06 -0.15 0.03 -0.04 2.40 2.30 2z3bB1 GLN 173 HG3 0.08 0.00 -0.10 -0.04 2.39 2.33 2z3bB1 GLN 173 HE21 0.00 0.06 -0.10 -0.04 6.97 6.89 2z3bB1 GLN 173 HE22 0.01 -0.15 -0.20 -0.04 7.69 7.31 2z3bB1 ILE 174 H 0.02 0.27 0.01 -0.55 8.25 8.00 2z3bB1 ILE 174 HA 0.04 0.29 0.55 -0.75 4.18 4.30 2z3bB1 ILE 174 HB 0.02 0.01 0.03 -0.04 1.89 1.91 2z3bB1 ILE 174 HG12 0.02 -0.04 -0.19 -0.04 1.49 1.25 2z3bB1 ILE 174 HG13 0.02 -0.10 -0.30 -0.04 1.21 0.79 2z3bB1 ILE 174 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.64 2z3bB1 ILE 174 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 2z3bB1 ILE 175 H 0.04 0.54 0.43 -0.55 8.25 8.71 2z3bB1 ILE 175 HA 0.04 0.10 0.83 -0.75 4.18 4.39 2z3bB1 ILE 175 HB 0.05 0.13 0.13 -0.04 1.89 2.16 2z3bB1 ILE 175 HG12 0.04 -0.03 0.06 -0.04 1.49 1.52 2z3bB1 ILE 175 HG13 0.04 0.07 -0.15 -0.04 1.21 1.13 2z3bB1 ILE 175 HG23 0.05 -0.05 -0.08 -0.04 0.93 0.81 2z3bB1 ILE 175 HD13 0.04 0.03 -0.01 -0.04 0.88 0.90 2z3bB1 LEU 176 H 0.04 0.25 0.20 -0.55 8.37 8.31 2z3bB1 LEU 176 HA 0.06 0.33 1.14 -0.75 4.35 5.12 2z3bB1 LEU 176 HB2 0.04 -0.03 -0.16 -0.04 1.64 1.46 2z3bB1 LEU 176 HB3 0.04 -0.02 0.04 -0.04 1.64 1.65 2z3bB1 LEU 176 HG 0.06 0.17 0.00 -0.04 1.64 1.83 2z3bB1 LEU 176 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.80 2z3bB1 LEU 176 HD23 0.04 -0.03 -0.21 -0.04 0.89 0.65 2z3bB1 GLU 177 H 0.05 0.65 0.37 -0.55 8.60 9.13 2z3bB1 GLU 177 HA 0.04 0.18 0.82 -0.75 4.29 4.57 2z3bB1 GLU 177 HB2 0.04 -0.06 -0.05 -0.04 2.09 1.98 2z3bB1 GLU 177 HB3 0.03 0.06 -0.04 -0.04 1.99 1.99 2z3bB1 GLU 177 HG2 0.04 -0.02 -0.36 -0.04 2.34 1.96 2z3bB1 GLU 177 HG3 0.03 -0.08 -0.27 -0.04 2.34 1.98 2z3bB1 GLU 178 H 0.03 0.26 0.16 -0.55 8.60 8.51 2z3bB1 GLU 178 HA 0.04 0.15 0.82 -0.75 4.29 4.54 2z3bB1 GLU 178 HB2 0.03 0.08 -0.04 -0.04 2.09 2.12 2z3bB1 GLU 178 HB3 0.03 0.13 0.22 -0.04 1.99 2.33 2z3bB1 GLU 178 HG2 0.05 -0.02 -0.07 -0.04 2.34 2.25 2z3bB1 GLU 178 HG3 0.04 -0.11 -0.33 -0.04 2.34 1.90 2z3bB1 LEU 179 H 0.03 0.22 0.15 -0.55 8.37 8.22 2z3bB1 LEU 179 HA 0.02 0.14 0.71 -0.75 4.35 4.47 2z3bB1 LEU 179 HB2 0.03 -0.06 0.07 -0.04 1.64 1.64 2z3bB1 LEU 179 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 2z3bB1 LEU 179 HG 0.03 0.05 -0.04 -0.04 1.64 1.65 2z3bB1 LEU 179 HD13 0.03 -0.01 -0.45 -0.04 0.93 0.46 2z3bB1 LEU 179 HD23 0.04 -0.00 -0.30 -0.04 0.89 0.58 2z3bB1 GLU 180 H 0.01 0.15 0.11 -0.55 8.60 8.33 2z3bB1 GLU 180 HA 0.01 0.07 0.21 -0.75 4.29 3.82 2z3bB1 GLU 180 HB2 0.01 0.14 0.22 -0.04 2.09 2.42 2z3bB1 GLU 180 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2z3bB1 GLU 180 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 2z3bB1 GLU 180 HG3 0.02 -0.10 -0.65 -0.04 2.34 1.57