============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 8 0.840 8.369 9.735 19.902 -99.200 -91.000 TRP 10 1.040 4.616 17.182 25.848 -99.200 -91.000 TRP6 10 1.020 5.000 16.460 28.061 -99.200 -91.000 TYR 17 0.840 4.092 24.263 35.333 -99.200 -91.000 PHE 19 1.000 8.108 26.661 37.909 -99.200 -91.000 PHE 45 1.000 3.888 25.243 28.861 -99.200 -91.000 TYR 54 0.840 6.865 14.924 36.512 -99.200 -91.000 PHE 58 1.000 17.870 20.703 35.861 -99.200 -91.000 TRP 65 1.040 20.536 20.537 29.588 -99.200 -91.000 TRP6 65 1.020 19.194 18.809 30.487 -99.200 -91.000 TYR 67 0.840 15.942 14.456 27.592 -99.200 -91.000 TYR 86 0.840 19.224 36.131 29.679 -99.200 -91.000 HIS 87 0.900 9.032 36.231 27.067 -99.200 -91.000 HIS 92 0.900 15.919 27.455 21.347 -99.200 -91.000 HIS 96 0.900 14.946 22.493 21.436 -99.200 -91.000 PHE 100 1.000 7.306 22.783 16.517 -99.200 -91.000 TYR 101 0.840 13.985 17.201 15.961 -99.200 -91.000 HIS 102 0.900 18.661 23.696 18.196 -99.200 -91.000 HIS 104 0.900 20.914 25.796 14.232 -99.200 -91.000 TYR 112 0.840 15.864 29.268 3.477 -99.200 -91.000 TYR 117 0.840 29.799 21.754 9.876 -99.200 -91.000 PHE 128 1.000 26.668 24.811 14.749 -99.200 -91.000 TYR 133 0.840 16.059 9.347 10.464 -99.200 -91.000 TYR 136 0.840 10.695 21.045 5.881 -99.200 -91.000 TYR 141 0.840 16.342 28.534 7.635 -99.200 -91.000 TYR 143 0.840 18.092 33.615 6.786 -99.200 -91.000 TYR 144 0.840 15.991 38.135 11.773 -99.200 -91.000 HIS 148 0.900 18.693 30.559 12.323 -99.200 -91.000 TYR 149 0.840 22.177 26.795 17.982 -99.200 -91.000 TYR 152 0.840 29.741 36.705 16.584 -99.200 -91.000 PHE 154 1.000 26.731 25.614 20.927 -99.200 -91.000 TRP 158 1.040 29.851 34.569 21.682 -99.200 -91.000 TRP6 158 1.020 29.329 36.864 21.991 -99.200 -91.000 TYR 177 0.840 21.865 35.542 24.358 -99.200 -91.000 HIS 181 0.900 7.152 39.715 22.299 -99.200 -91.000 TYR 194 0.840 1.269 19.494 20.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjiA1 ALA 1 HA 0.24 -0.11 0.18 -0.75 4.34 3.90 1qjiA1 ALA 1 HB3 0.12 -0.02 -0.13 -0.04 1.41 1.35 1qjiA1 ALA 2 H 0.00 0.67 0.28 -0.55 8.40 8.80 1qjiA1 ALA 2 HA -0.44 0.25 1.11 -0.75 4.34 4.51 1qjiA1 ALA 2 HB3 -0.49 0.00 0.02 -0.04 1.41 0.90 1qjiA1 ILE 3 H -0.41 0.67 0.32 -0.55 8.25 8.28 1qjiA1 ILE 3 HA -0.00 0.03 0.45 -0.75 4.18 3.90 1qjiA1 ILE 3 HB -0.43 0.04 0.04 -0.04 1.89 1.50 1qjiA1 ILE 3 HG12 -0.12 0.17 0.01 -0.04 1.49 1.50 1qjiA1 ILE 3 HG13 -0.13 -0.06 0.07 -0.04 1.21 1.05 1qjiA1 ILE 3 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 1qjiA1 ILE 3 HD13 -0.32 -0.00 -0.09 -0.04 0.88 0.43 1qjiA1 LEU 4 H 0.05 0.17 0.16 -0.55 8.37 8.21 1qjiA1 LEU 4 HA 0.01 0.07 0.65 -0.75 4.35 4.33 1qjiA1 LEU 4 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 1qjiA1 LEU 4 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 1qjiA1 LEU 4 HG 0.05 0.01 -0.33 -0.04 1.64 1.32 1qjiA1 LEU 4 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1qjiA1 LEU 4 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1qjiA1 GLY 5 H 0.01 0.12 0.05 -0.55 8.43 8.07 1qjiA1 GLY 5 HA2 -0.00 -0.07 0.42 -0.51 4.01 3.84 1qjiA1 GLY 5 HA3 0.15 0.22 0.66 -0.51 4.01 4.53 1qjiA1 ASP 6 H -0.06 0.14 0.16 -0.55 8.40 8.09 1qjiA1 ASP 6 HA -0.11 0.18 0.39 -0.75 4.63 4.34 1qjiA1 ASP 6 HB2 -0.09 -0.02 0.14 -0.04 2.71 2.70 1qjiA1 ASP 6 HB3 -0.11 0.04 0.10 -0.04 2.70 2.69 1qjiA1 GLU 7 H -0.23 -0.01 -0.47 -0.55 8.60 7.35 1qjiA1 GLU 7 HA -0.25 0.07 0.38 -0.75 4.29 3.74 1qjiA1 GLU 7 HB2 -0.84 0.10 -0.13 -0.04 2.09 1.18 1qjiA1 GLU 7 HB3 -0.35 0.01 0.10 -0.04 1.99 1.70 1qjiA1 GLU 7 HG2 -0.23 0.02 0.01 -0.04 2.34 2.11 1qjiA1 GLU 7 HG3 -0.21 -0.11 0.03 -0.04 2.34 2.01 1qjiA1 TYR 8 H -0.18 0.41 -0.47 -0.55 8.29 7.50 1qjiA1 TYR 8 HA -0.19 0.32 0.92 -0.75 4.56 4.86 1qjiA1 TYR 8 HB2 -0.10 0.11 -0.01 -0.04 3.06 3.02 1qjiA1 TYR 8 HB3 -0.10 -0.07 0.15 -0.04 2.98 2.93 1qjiA1 TYR 8 HD2 -0.09 0.30 0.07 -0.04 7.15 7.39 1qjiA1 TYR 8 HE2 -0.06 -0.04 0.00 -0.04 6.85 6.71 1qjiA1 LEU 9 H -0.15 0.34 -0.29 -0.55 8.37 7.72 1qjiA1 LEU 9 HA 0.07 0.18 0.74 -0.75 4.35 4.58 1qjiA1 LEU 9 HB2 -0.20 0.06 0.11 -0.04 1.64 1.57 1qjiA1 LEU 9 HB3 -0.50 -0.01 0.05 -0.04 1.64 1.14 1qjiA1 LEU 9 HG -0.17 -0.06 0.04 -0.04 1.64 1.40 1qjiA1 LEU 9 HD13 -0.45 -0.03 -0.01 -0.04 0.93 0.41 1qjiA1 LEU 9 HD23 -0.20 0.03 -0.10 -0.04 0.89 0.57 1qjiA1 TRP 10 H 0.62 0.21 0.13 -0.55 7.97 8.38 1qjiA1 TRP 10 HE1 0.12 0.58 -0.23 -0.04 10.20 10.63 1qjiA1 TRP 10 HA 0.08 0.03 0.59 -0.75 4.62 4.56 1qjiA1 TRP 10 HB2 0.16 -0.08 -0.00 -0.04 3.23 3.27 1qjiA1 TRP 10 HB3 0.06 0.34 -0.06 -0.04 3.23 3.53 1qjiA1 TRP 10 HD1 0.20 0.05 0.07 -0.04 7.22 7.50 1qjiA1 TRP 10 HE3 0.05 0.16 0.13 -0.04 7.59 7.89 1qjiA1 TRP 10 HZ2 0.10 0.05 -0.12 -0.04 7.44 7.43 1qjiA1 TRP 10 HZ3 0.10 0.15 -0.24 -0.04 7.13 7.10 1qjiA1 TRP 10 HH2 0.08 -0.02 -0.28 -0.04 7.19 6.93 1qjiA1 SER 11 H 0.11 0.13 0.19 -0.55 8.46 8.35 1qjiA1 SER 11 HA 0.08 0.01 0.43 -0.75 4.49 4.25 1qjiA1 SER 11 HB2 0.03 0.02 0.21 -0.04 3.95 4.16 1qjiA1 SER 11 HB3 0.07 0.00 0.13 -0.04 3.93 4.09 1qjiA1 GLY 12 H 0.10 0.12 0.24 -0.55 8.43 8.34 1qjiA1 GLY 12 HA2 0.09 0.36 0.41 -0.51 4.01 4.36 1qjiA1 GLY 12 HA3 0.07 0.02 0.44 -0.51 4.01 4.03 1qjiA1 GLY 13 H 0.29 0.47 -0.46 -0.55 8.43 8.18 1qjiA1 GLY 13 HA2 0.06 -0.01 0.17 -0.51 4.01 3.72 1qjiA1 GLY 13 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 1qjiA1 VAL 14 H 0.13 0.35 -0.47 -0.55 8.24 7.70 1qjiA1 VAL 14 HA -0.10 0.20 0.76 -0.75 4.13 4.23 1qjiA1 VAL 14 HB 0.09 0.10 0.10 -0.04 2.12 2.36 1qjiA1 VAL 14 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.74 1qjiA1 VAL 14 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1qjiA1 ILE 15 H -0.28 0.73 0.30 -0.55 8.25 8.46 1qjiA1 ILE 15 HA -0.34 0.22 0.96 -0.75 4.18 4.26 1qjiA1 ILE 15 HB -0.88 -0.03 0.06 -0.04 1.89 1.01 1qjiA1 ILE 15 HG12 -1.58 0.04 -0.20 -0.04 1.49 -0.29 1qjiA1 ILE 15 HG13 -0.54 -0.01 -0.61 -0.04 1.21 0.00 1qjiA1 ILE 15 HG23 -0.89 -0.02 -0.19 -0.04 0.93 -0.20 1qjiA1 ILE 15 HD13 -0.74 -0.01 -0.18 -0.04 0.88 -0.10 1qjiA1 PRO 16 HA -0.01 0.44 0.69 -0.51 4.44 5.04 1qjiA1 PRO 16 HB2 0.16 0.00 0.08 -0.04 2.28 2.48 1qjiA1 PRO 16 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.94 1qjiA1 PRO 16 HG2 0.21 0.08 0.12 -0.04 2.03 2.40 1qjiA1 PRO 16 HG3 0.10 0.00 -0.03 -0.04 2.03 2.06 1qjiA1 PRO 16 HD2 0.34 0.11 0.25 -0.04 3.68 4.34 1qjiA1 PRO 16 HD3 0.22 0.32 0.05 -0.04 3.65 4.20 1qjiA1 TYR 17 H -0.35 0.48 0.43 -0.55 8.29 8.29 1qjiA1 TYR 17 HA 0.09 0.21 1.06 -0.75 4.56 5.16 1qjiA1 TYR 17 HB2 -0.15 0.02 0.11 -0.04 3.06 3.00 1qjiA1 TYR 17 HB3 -0.03 0.05 -0.20 -0.04 2.98 2.76 1qjiA1 TYR 17 HD2 -0.38 0.07 -0.22 -0.04 7.15 6.58 1qjiA1 TYR 17 HE2 -0.31 0.02 -0.42 -0.04 6.85 6.10 1qjiA1 THR 18 H 0.13 0.64 0.45 -0.55 8.28 8.94 1qjiA1 THR 18 HA -0.20 0.12 0.68 -0.75 4.39 4.24 1qjiA1 THR 18 HB 0.03 0.01 0.04 -0.04 4.32 4.36 1qjiA1 THR 18 HG23 -0.16 0.02 -0.15 -0.04 1.22 0.89 1qjiA1 PHE 19 H 0.12 0.24 0.17 -0.55 8.34 8.32 1qjiA1 PHE 19 HA 0.11 0.25 0.95 -0.75 4.62 5.18 1qjiA1 PHE 19 HB2 0.07 0.01 0.18 -0.04 3.15 3.37 1qjiA1 PHE 19 HB3 0.06 -0.07 0.02 -0.04 3.06 3.03 1qjiA1 PHE 19 HD2 0.08 0.03 -0.01 -0.04 7.28 7.33 1qjiA1 PHE 19 HE2 0.01 0.02 -0.08 -0.04 7.38 7.30 1qjiA1 PHE 19 HZ -0.15 0.04 -0.08 -0.04 7.32 7.09 1qjiA1 ALA 20 H 0.25 0.86 0.24 -0.55 8.40 9.20 1qjiA1 ALA 20 HA 0.12 0.17 0.97 -0.75 4.34 4.84 1qjiA1 ALA 20 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 1qjiA1 GLY 21 H 0.09 0.27 0.06 -0.55 8.43 8.31 1qjiA1 GLY 21 HA2 0.05 0.07 0.27 -0.51 4.01 3.89 1qjiA1 GLY 21 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 1qjiA1 VAL 22 H 0.07 0.09 -0.36 -0.55 8.24 7.48 1qjiA1 VAL 22 HA -0.03 0.07 0.63 -0.75 4.13 4.05 1qjiA1 VAL 22 HB -0.18 0.01 -0.04 -0.04 2.12 1.87 1qjiA1 VAL 22 HG13 -0.23 0.05 -0.19 -0.04 0.97 0.56 1qjiA1 VAL 22 HG23 0.12 -0.03 -0.22 -0.04 0.95 0.78 1qjiA1 SER 23 H -0.08 0.11 0.17 -0.55 8.46 8.12 1qjiA1 SER 23 HA -0.06 0.17 0.39 -0.75 4.49 4.24 1qjiA1 SER 23 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.95 1qjiA1 SER 23 HB3 -0.05 0.14 0.13 -0.04 3.93 4.11 1qjiA1 GLY 24 H -0.06 0.20 0.18 -0.55 8.43 8.19 1qjiA1 GLY 24 HA2 -0.10 0.13 0.27 -0.51 4.01 3.80 1qjiA1 GLY 24 HA3 -0.06 0.11 0.35 -0.51 4.01 3.90 1qjiA1 ALA 25 H -0.07 0.11 -0.03 -0.55 8.40 7.86 1qjiA1 ALA 25 HA -0.07 0.10 0.38 -0.75 4.34 4.00 1qjiA1 ALA 25 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 1qjiA1 ASP 26 H -0.12 0.02 -0.42 -0.55 8.40 7.34 1qjiA1 ASP 26 HA -0.14 0.08 0.33 -0.75 4.63 4.15 1qjiA1 ASP 26 HB2 -0.14 -0.01 0.10 -0.04 2.71 2.62 1qjiA1 ASP 26 HB3 -0.16 0.03 -0.01 -0.04 2.70 2.53 1qjiA1 GLN 27 H -0.24 0.57 -0.15 -0.55 8.47 8.11 1qjiA1 GLN 27 HE21 -0.16 0.40 -0.07 -0.04 6.97 7.10 1qjiA1 GLN 27 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 1qjiA1 GLN 27 HA -0.66 0.00 0.31 -0.75 4.36 3.25 1qjiA1 GLN 27 HB2 -0.27 0.09 0.13 -0.04 2.15 2.06 1qjiA1 GLN 27 HB3 -0.34 -0.00 -0.07 -0.04 2.02 1.57 1qjiA1 GLN 27 HG2 -2.10 -0.04 -0.04 -0.04 2.40 0.19 1qjiA1 GLN 27 HG3 -0.62 0.01 -0.17 -0.04 2.39 1.57 1qjiA1 SER 28 H -0.14 0.68 -0.08 -0.55 8.46 8.38 1qjiA1 SER 28 HA -0.05 0.03 0.40 -0.75 4.49 4.11 1qjiA1 SER 28 HB2 -0.06 0.10 0.12 -0.04 3.95 4.07 1qjiA1 SER 28 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 1qjiA1 ALA 29 H -0.09 0.46 -0.24 -0.55 8.40 7.99 1qjiA1 ALA 29 HA -0.02 0.02 0.40 -0.75 4.34 3.98 1qjiA1 ALA 29 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 1qjiA1 ILE 30 H -0.12 0.56 -0.15 -0.55 8.25 8.00 1qjiA1 ILE 30 HA -0.09 -0.00 0.42 -0.75 4.18 3.75 1qjiA1 ILE 30 HB -0.10 0.10 0.15 -0.04 1.89 2.00 1qjiA1 ILE 30 HG12 -0.08 -0.03 -0.04 -0.04 1.49 1.30 1qjiA1 ILE 30 HG13 -0.11 0.03 0.00 -0.04 1.21 1.09 1qjiA1 ILE 30 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1qjiA1 ILE 30 HD13 -0.10 -0.03 -0.19 -0.04 0.88 0.53 1qjiA1 LEU 31 H -0.06 0.65 -0.12 -0.55 8.37 8.29 1qjiA1 LEU 31 HA -0.12 0.02 0.32 -0.75 4.35 3.82 1qjiA1 LEU 31 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 1qjiA1 LEU 31 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 1qjiA1 LEU 31 HG 0.10 0.10 0.02 -0.04 1.64 1.82 1qjiA1 LEU 31 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 1qjiA1 LEU 31 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.87 1qjiA1 SER 32 H -0.01 0.50 -0.26 -0.55 8.46 8.14 1qjiA1 SER 32 HA 0.04 0.04 0.54 -0.75 4.49 4.36 1qjiA1 SER 32 HB2 0.11 0.15 0.14 -0.04 3.95 4.30 1qjiA1 SER 32 HB3 0.12 -0.05 0.08 -0.04 3.93 4.03 1qjiA1 GLY 33 H -0.05 0.41 -0.30 -0.55 8.43 7.94 1qjiA1 GLY 33 HA2 -0.40 0.03 0.50 -0.51 4.01 3.63 1qjiA1 GLY 33 HA3 -0.22 0.04 0.29 -0.51 4.01 3.61 1qjiA1 MET 34 H -0.21 0.46 -0.15 -0.55 8.47 8.02 1qjiA1 MET 34 HA -0.35 0.04 0.38 -0.75 4.52 3.83 1qjiA1 MET 34 HB2 -0.27 0.12 0.15 -0.04 2.15 2.11 1qjiA1 MET 34 HB3 -0.35 -0.01 -0.00 -0.04 2.03 1.63 1qjiA1 MET 34 HG2 -1.83 -0.01 -0.05 -0.04 2.63 0.70 1qjiA1 MET 34 HG3 -0.62 0.08 -0.05 -0.04 2.56 1.93 1qjiA1 MET 34 HE3 -1.02 -0.01 -0.13 -0.04 2.10 0.90 1qjiA1 GLN 35 H -0.05 0.47 -0.23 -0.55 8.47 8.11 1qjiA1 GLN 35 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1qjiA1 GLN 35 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1qjiA1 GLN 35 HA 0.03 0.04 0.37 -0.75 4.36 4.04 1qjiA1 GLN 35 HB2 0.01 0.13 0.18 -0.04 2.15 2.43 1qjiA1 GLN 35 HB3 0.05 0.06 0.17 -0.04 2.02 2.26 1qjiA1 GLN 35 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1qjiA1 GLN 35 HG3 0.03 -0.00 0.04 -0.04 2.39 2.42 1qjiA1 GLU 36 H 0.05 0.48 -0.16 -0.55 8.60 8.42 1qjiA1 GLU 36 HA 0.05 0.02 0.41 -0.75 4.29 4.02 1qjiA1 GLU 36 HB2 0.22 0.01 0.15 -0.04 2.09 2.42 1qjiA1 GLU 36 HB3 0.02 0.13 0.14 -0.04 1.99 2.25 1qjiA1 GLU 36 HG2 0.04 -0.00 -0.19 -0.04 2.34 2.15 1qjiA1 GLU 36 HG3 0.06 -0.01 0.07 -0.04 2.34 2.42 1qjiA1 LEU 37 H 0.00 0.32 -0.42 -0.55 8.37 7.72 1qjiA1 LEU 37 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 1qjiA1 LEU 37 HB2 0.13 0.14 0.16 -0.04 1.64 2.03 1qjiA1 LEU 37 HB3 0.16 0.01 -0.07 -0.04 1.64 1.70 1qjiA1 LEU 37 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1qjiA1 LEU 37 HD13 0.06 0.00 -0.10 -0.04 0.93 0.84 1qjiA1 LEU 37 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1qjiA1 GLU 38 H 0.07 0.47 -0.06 -0.55 8.60 8.53 1qjiA1 GLU 38 HA 0.01 0.33 0.46 -0.75 4.29 4.34 1qjiA1 GLU 38 HB2 0.05 -0.03 0.14 -0.04 2.09 2.20 1qjiA1 GLU 38 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1qjiA1 GLU 38 HG2 0.08 0.31 0.09 -0.04 2.34 2.78 1qjiA1 GLU 38 HG3 0.20 0.14 0.08 -0.04 2.34 2.72 1qjiA1 GLU 39 H 0.02 0.49 -0.13 -0.55 8.60 8.44 1qjiA1 GLU 39 HA 0.01 0.03 0.47 -0.75 4.29 4.04 1qjiA1 GLU 39 HB2 0.01 0.05 0.17 -0.04 2.09 2.29 1qjiA1 GLU 39 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1qjiA1 GLU 39 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1qjiA1 GLU 39 HG3 0.02 0.18 0.06 -0.04 2.34 2.57 1qjiA1 LYS 40 H 0.00 0.37 -0.23 -0.55 8.42 8.00 1qjiA1 LYS 40 HA -0.01 0.13 0.69 -0.75 4.32 4.38 1qjiA1 LYS 40 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 1qjiA1 LYS 40 HB3 -0.01 -0.14 0.13 -0.04 1.79 1.72 1qjiA1 LYS 40 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1qjiA1 LYS 40 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 1qjiA1 LYS 40 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1qjiA1 LYS 40 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.52 1qjiA1 LYS 40 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1qjiA1 LYS 40 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1qjiA1 THR 41 H -0.01 0.49 -0.08 -0.55 8.28 8.13 1qjiA1 THR 41 HA -0.01 0.14 0.89 -0.75 4.39 4.65 1qjiA1 THR 41 HB -0.05 -0.13 0.11 -0.04 4.32 4.21 1qjiA1 THR 41 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 1qjiA1 CYS 42 H -0.02 0.08 0.10 -0.55 8.50 8.11 1qjiA1 CYS 42 HA -0.02 0.17 0.48 -0.75 4.58 4.46 1qjiA1 CYS 42 HB2 0.01 0.07 0.10 -0.04 2.97 3.11 1qjiA1 CYS 42 HB3 0.01 -0.02 0.07 -0.04 2.97 2.99 1qjiA1 ILE 43 H -0.12 -0.09 -0.53 -0.55 8.25 6.97 1qjiA1 ILE 43 HA -0.25 0.22 0.45 -0.75 4.18 3.86 1qjiA1 ILE 43 HB -0.19 -0.03 -0.11 -0.04 1.89 1.52 1qjiA1 ILE 43 HG12 -0.28 -0.11 -0.04 -0.04 1.49 1.01 1qjiA1 ILE 43 HG13 -0.34 -0.03 -0.06 -0.04 1.21 0.74 1qjiA1 ILE 43 HG23 -0.62 -0.00 -0.22 -0.04 0.93 0.05 1qjiA1 ILE 43 HD13 -0.84 0.02 -0.04 -0.04 0.88 -0.02 1qjiA1 ARG 44 H -0.27 0.66 0.34 -0.55 8.46 8.64 1qjiA1 ARG 44 HA -0.07 0.13 0.86 -0.75 4.34 4.51 1qjiA1 ARG 44 HB2 -0.07 -0.01 0.02 -0.04 1.90 1.80 1qjiA1 ARG 44 HB3 -0.02 -0.07 -0.09 -0.04 1.80 1.58 1qjiA1 ARG 44 HG2 -0.05 0.26 -0.42 -0.04 1.67 1.42 1qjiA1 ARG 44 HG3 -0.02 -0.06 -0.08 -0.04 1.67 1.48 1qjiA1 ARG 44 HD2 0.01 -0.11 -0.01 -0.04 3.22 3.07 1qjiA1 ARG 44 HD3 0.01 0.05 0.08 -0.04 3.22 3.32 1qjiA1 PHE 45 H 0.13 0.21 0.10 -0.55 8.34 8.23 1qjiA1 PHE 45 HA 0.00 0.30 0.89 -0.75 4.62 5.06 1qjiA1 PHE 45 HB2 -0.07 -0.04 0.11 -0.04 3.15 3.12 1qjiA1 PHE 45 HB3 -0.13 -0.02 -0.05 -0.04 3.06 2.83 1qjiA1 PHE 45 HD2 -0.14 0.06 -0.07 -0.04 7.28 7.09 1qjiA1 PHE 45 HE2 -0.19 0.00 -0.11 -0.04 7.38 7.04 1qjiA1 PHE 45 HZ -0.16 -0.01 -0.14 -0.04 7.32 6.96 1qjiA1 VAL 46 H 0.18 0.52 0.14 -0.55 8.24 8.53 1qjiA1 VAL 46 HA 0.12 0.23 0.98 -0.75 4.13 4.71 1qjiA1 VAL 46 HB -0.02 0.06 0.01 -0.04 2.12 2.13 1qjiA1 VAL 46 HG13 0.03 0.01 -0.27 -0.04 0.97 0.69 1qjiA1 VAL 46 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 1qjiA1 PRO 47 HA -0.96 0.11 0.60 -0.51 4.44 3.68 1qjiA1 PRO 47 HB2 -0.16 -0.01 0.11 -0.04 2.28 2.18 1qjiA1 PRO 47 HB3 -0.24 0.04 0.09 -0.04 2.02 1.86 1qjiA1 PRO 47 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 1qjiA1 PRO 47 HG3 -0.13 0.02 0.05 -0.04 2.03 1.94 1qjiA1 PRO 47 HD2 -0.05 0.09 0.22 -0.04 3.68 3.91 1qjiA1 PRO 47 HD3 0.06 0.23 0.20 -0.04 3.65 4.10 1qjiA1 ARG 48 H -0.45 0.71 0.41 -0.55 8.46 8.57 1qjiA1 ARG 48 HA -0.17 -0.03 0.50 -0.75 4.34 3.89 1qjiA1 ARG 48 HB2 -0.19 -0.05 -0.13 -0.04 1.90 1.49 1qjiA1 ARG 48 HB3 -0.35 0.05 -0.06 -0.04 1.80 1.39 1qjiA1 ARG 48 HG2 -0.25 -0.27 -0.12 -0.04 1.67 0.99 1qjiA1 ARG 48 HG3 -0.55 0.07 -0.26 -0.04 1.67 0.88 1qjiA1 ARG 48 HD2 -0.88 -0.05 -0.28 -0.04 3.22 1.96 1qjiA1 ARG 48 HD3 -0.36 0.04 -0.68 -0.04 3.22 2.18 1qjiA1 THR 49 H -0.12 0.01 0.19 -0.55 8.28 7.82 1qjiA1 THR 49 HA -0.11 0.26 0.97 -0.75 4.39 4.74 1qjiA1 THR 49 HB -0.06 0.02 0.02 -0.04 4.32 4.26 1qjiA1 THR 49 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 1qjiA1 THR 50 H -0.07 -0.01 0.20 -0.55 8.28 7.85 1qjiA1 THR 50 HA -0.06 0.29 0.86 -0.75 4.39 4.72 1qjiA1 THR 50 HB -0.02 0.02 0.09 -0.04 4.32 4.36 1qjiA1 THR 50 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.98 1qjiA1 GLU 51 H -0.07 -0.09 0.04 -0.55 8.60 7.94 1qjiA1 GLU 51 HA 0.03 0.03 0.38 -0.75 4.29 3.97 1qjiA1 GLU 51 HB2 0.04 0.01 0.01 -0.04 2.09 2.11 1qjiA1 GLU 51 HB3 0.13 0.10 0.05 -0.04 1.99 2.23 1qjiA1 GLU 51 HG2 0.07 0.13 0.05 -0.04 2.34 2.55 1qjiA1 GLU 51 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 1qjiA1 SER 52 H 0.07 0.08 0.20 -0.55 8.46 8.27 1qjiA1 SER 52 HA 0.16 0.16 0.52 -0.75 4.49 4.57 1qjiA1 SER 52 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 1qjiA1 SER 52 HB3 0.05 0.06 0.10 -0.04 3.93 4.09 1qjiA1 ASP 53 H 0.14 0.01 -0.00 -0.55 8.40 8.00 1qjiA1 ASP 53 HA 0.10 0.24 0.92 -0.75 4.63 5.13 1qjiA1 ASP 53 HB2 0.07 0.00 0.19 -0.04 2.71 2.93 1qjiA1 ASP 53 HB3 -0.14 0.06 0.07 -0.04 2.70 2.65 1qjiA1 TYR 54 H 0.11 0.60 0.25 -0.55 8.29 8.71 1qjiA1 TYR 54 HA 0.42 0.18 0.54 -0.75 4.56 4.95 1qjiA1 TYR 54 HB2 0.09 0.07 -0.12 -0.04 3.06 3.06 1qjiA1 TYR 54 HB3 0.12 0.02 -0.33 -0.04 2.98 2.75 1qjiA1 TYR 54 HD2 0.07 0.02 -0.64 -0.04 7.15 6.55 1qjiA1 TYR 54 HE2 0.04 -0.02 -0.19 -0.04 6.85 6.64 1qjiA1 VAL 55 H 0.29 0.67 0.35 -0.55 8.24 9.00 1qjiA1 VAL 55 HA 0.14 0.32 1.03 -0.75 4.13 4.87 1qjiA1 VAL 55 HB 0.07 0.04 0.10 -0.04 2.12 2.29 1qjiA1 VAL 55 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.77 1qjiA1 VAL 55 HG23 0.10 0.00 -0.16 -0.04 0.95 0.85 1qjiA1 GLU 56 H 0.09 0.94 0.32 -0.55 8.60 9.40 1qjiA1 GLU 56 HA 0.20 0.09 0.87 -0.75 4.29 4.69 1qjiA1 GLU 56 HB2 0.09 0.01 -0.08 -0.04 2.09 2.07 1qjiA1 GLU 56 HB3 0.06 -0.00 0.01 -0.04 1.99 2.02 1qjiA1 GLU 56 HG2 0.08 -0.06 -0.31 -0.04 2.34 2.01 1qjiA1 GLU 56 HG3 0.14 -0.01 -0.14 -0.04 2.34 2.29 1qjiA1 ILE 57 H 0.17 0.77 0.36 -0.55 8.25 8.99 1qjiA1 ILE 57 HA 0.16 0.29 1.10 -0.75 4.18 4.97 1qjiA1 ILE 57 HB 0.32 -0.04 0.18 -0.04 1.89 2.31 1qjiA1 ILE 57 HG12 0.02 0.02 -0.08 -0.04 1.49 1.42 1qjiA1 ILE 57 HG13 0.08 -0.02 -0.26 -0.04 1.21 0.96 1qjiA1 ILE 57 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1qjiA1 ILE 57 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 1qjiA1 PHE 58 H 0.11 0.64 0.37 -0.55 8.34 8.91 1qjiA1 PHE 58 HA 0.03 0.17 0.75 -0.75 4.62 4.82 1qjiA1 PHE 58 HB2 0.02 -0.07 0.16 -0.04 3.15 3.22 1qjiA1 PHE 58 HB3 0.04 0.07 -0.10 -0.04 3.06 3.03 1qjiA1 PHE 58 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 1qjiA1 PHE 58 HE2 -0.13 -0.01 -0.19 -0.04 7.38 7.01 1qjiA1 PHE 58 HZ 0.21 0.05 -0.10 -0.04 7.32 7.44 1qjiA1 THR 59 H 0.05 0.24 0.11 -0.55 8.28 8.14 1qjiA1 THR 59 HA -0.29 0.21 0.62 -0.75 4.39 4.18 1qjiA1 THR 59 HB -0.12 -0.06 0.19 -0.04 4.32 4.29 1qjiA1 THR 59 HG23 -0.12 0.06 -0.15 -0.04 1.22 0.97 1qjiA1 SER 60 H 0.14 0.12 0.07 -0.55 8.46 8.24 1qjiA1 SER 60 HA 0.03 0.13 0.63 -0.75 4.49 4.53 1qjiA1 SER 60 HB2 0.11 0.05 0.15 -0.04 3.95 4.22 1qjiA1 SER 60 HB3 0.09 0.03 0.13 -0.04 3.93 4.14 1qjiA1 GLY 61 H -0.13 -0.08 -0.64 -0.55 8.43 7.03 1qjiA1 GLY 61 HA2 0.23 0.17 0.42 -0.51 4.01 4.32 1qjiA1 GLY 61 HA3 0.15 -0.00 0.21 -0.51 4.01 3.86 1qjiA1 SER 62 H 0.26 0.22 0.06 -0.55 8.46 8.45 1qjiA1 SER 62 HA 0.07 0.14 0.92 -0.75 4.49 4.87 1qjiA1 SER 62 HB2 0.12 0.03 -0.08 -0.04 3.95 3.97 1qjiA1 SER 62 HB3 0.18 0.01 0.11 -0.04 3.93 4.19 1qjiA1 GLY 63 H 0.05 0.11 0.02 -0.55 8.43 8.07 1qjiA1 GLY 63 HA2 0.11 0.02 0.26 -0.51 4.01 3.89 1qjiA1 GLY 63 HA3 0.27 0.21 0.53 -0.51 4.01 4.50 1qjiA1 CYS 64 H 0.18 0.22 0.10 -0.55 8.50 8.45 1qjiA1 CYS 64 HA -0.10 0.37 0.87 -0.75 4.58 4.97 1qjiA1 CYS 64 HB2 0.15 0.01 0.17 -0.04 2.97 3.26 1qjiA1 CYS 64 HB3 0.06 0.08 0.12 -0.04 2.97 3.19 1qjiA1 TRP 65 H -0.32 0.52 0.26 -0.55 7.97 7.88 1qjiA1 TRP 65 HE1 0.07 0.06 -0.06 -0.04 10.20 10.22 1qjiA1 TRP 65 HA 0.15 0.14 0.49 -0.75 4.62 4.64 1qjiA1 TRP 65 HB2 -0.02 0.04 0.08 -0.04 3.23 3.29 1qjiA1 TRP 65 HB3 0.06 0.10 -0.01 -0.04 3.23 3.33 1qjiA1 TRP 65 HD1 0.04 -0.04 -0.32 -0.04 7.22 6.86 1qjiA1 TRP 65 HE3 -0.12 0.09 -0.45 -0.04 7.59 7.07 1qjiA1 TRP 65 HZ2 0.36 -0.04 -0.08 -0.04 7.44 7.64 1qjiA1 TRP 65 HZ3 0.17 0.05 -0.11 -0.04 7.13 7.20 1qjiA1 TRP 65 HH2 0.28 -0.01 -0.10 -0.04 7.19 7.32 1qjiA1 SER 66 H 0.31 0.32 0.21 -0.55 8.46 8.76 1qjiA1 SER 66 HA 0.30 0.15 0.62 -0.75 4.49 4.80 1qjiA1 SER 66 HB2 0.16 -0.05 0.03 -0.04 3.95 4.04 1qjiA1 SER 66 HB3 0.29 -0.01 0.07 -0.04 3.93 4.23 1qjiA1 TYR 67 H 0.38 0.16 0.15 -0.55 8.29 8.44 1qjiA1 TYR 67 HA 0.10 0.05 0.61 -0.75 4.56 4.56 1qjiA1 TYR 67 HB2 0.18 0.04 0.01 -0.04 3.06 3.24 1qjiA1 TYR 67 HB3 0.09 0.07 0.02 -0.04 2.98 3.12 1qjiA1 TYR 67 HD2 0.16 0.05 0.07 -0.04 7.15 7.39 1qjiA1 TYR 67 HE2 0.21 -0.05 0.02 -0.04 6.85 6.99 1qjiA1 VAL 68 H 0.14 0.10 0.07 -0.55 8.24 7.99 1qjiA1 VAL 68 HA 0.08 0.31 0.70 -0.75 4.13 4.46 1qjiA1 VAL 68 HB -0.12 -0.08 0.08 -0.04 2.12 1.96 1qjiA1 VAL 68 HG13 -0.56 0.02 -0.30 -0.04 0.97 0.09 1qjiA1 VAL 68 HG23 -0.10 -0.00 -0.07 -0.04 0.95 0.74 1qjiA1 GLY 69 H 0.19 0.47 0.06 -0.55 8.43 8.61 1qjiA1 GLY 69 HA2 0.27 0.12 0.05 -0.51 4.01 3.94 1qjiA1 GLY 69 HA3 0.08 0.05 0.42 -0.51 4.01 4.04 1qjiA1 ARG 70 H -0.09 0.76 0.19 -0.55 8.46 8.78 1qjiA1 ARG 70 HA -0.33 0.04 0.66 -0.75 4.34 3.96 1qjiA1 ARG 70 HB2 -2.52 0.00 -0.12 -0.04 1.90 -0.78 1qjiA1 ARG 70 HB3 -0.68 0.09 -0.17 -0.04 1.80 1.00 1qjiA1 ARG 70 HG2 -0.56 -0.04 -0.23 -0.04 1.67 0.80 1qjiA1 ARG 70 HG3 -1.30 -0.06 -0.02 -0.04 1.67 0.24 1qjiA1 ARG 70 HD2 -0.55 -0.10 0.01 -0.04 3.22 2.54 1qjiA1 ARG 70 HD3 -1.40 0.01 -0.00 -0.04 3.22 1.78 1qjiA1 ILE 71 H -0.06 0.17 0.06 -0.55 8.25 7.87 1qjiA1 ILE 71 HA 0.02 0.22 0.76 -0.75 4.18 4.43 1qjiA1 ILE 71 HB -0.11 -0.02 0.12 -0.04 1.89 1.84 1qjiA1 ILE 71 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.36 1qjiA1 ILE 71 HG13 -0.13 0.17 -0.33 -0.04 1.21 0.88 1qjiA1 ILE 71 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1qjiA1 ILE 71 HD13 -0.58 -0.04 -0.03 -0.04 0.88 0.19 1qjiA1 SER 72 H -0.22 -0.03 -0.22 -0.55 8.46 7.43 1qjiA1 SER 72 HA -0.15 -0.09 0.36 -0.75 4.49 3.86 1qjiA1 SER 72 HB2 -0.09 -0.09 0.03 -0.04 3.95 3.77 1qjiA1 SER 72 HB3 -0.12 0.04 -0.26 -0.04 3.93 3.55 1qjiA1 GLY 73 H -0.04 0.03 0.10 -0.55 8.43 7.98 1qjiA1 GLY 73 HA2 -0.02 0.08 0.32 -0.51 4.01 3.89 1qjiA1 GLY 73 HA3 -0.06 0.19 0.75 -0.51 4.01 4.38 1qjiA1 ALA 74 H -0.13 0.13 0.12 -0.55 8.40 7.97 1qjiA1 ALA 74 HA -0.83 0.15 0.69 -0.75 4.34 3.60 1qjiA1 ALA 74 HB3 -0.44 -0.01 0.04 -0.04 1.41 0.96 1qjiA1 GLN 75 H -0.09 0.73 0.32 -0.55 8.47 8.89 1qjiA1 GLN 75 HE21 0.43 -0.10 -0.06 -0.04 6.97 7.19 1qjiA1 GLN 75 HE22 0.43 0.70 0.04 -0.04 7.69 8.82 1qjiA1 GLN 75 HA 0.02 0.13 0.83 -0.75 4.36 4.59 1qjiA1 GLN 75 HB2 0.16 -0.03 0.08 -0.04 2.15 2.33 1qjiA1 GLN 75 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 1qjiA1 GLN 75 HG2 0.28 0.25 0.11 -0.04 2.40 3.01 1qjiA1 GLN 75 HG3 0.31 -0.05 -0.10 -0.04 2.39 2.51 1qjiA1 GLN 76 H 0.40 0.14 0.14 -0.55 8.47 8.60 1qjiA1 GLN 76 HE21 -0.69 0.01 -0.10 -0.04 6.97 6.15 1qjiA1 GLN 76 HE22 -0.69 -0.03 -0.08 -0.04 7.69 6.85 1qjiA1 GLN 76 HA 0.19 0.29 0.95 -0.75 4.36 5.04 1qjiA1 GLN 76 HB2 0.64 -0.03 0.02 -0.04 2.15 2.75 1qjiA1 GLN 76 HB3 0.43 -0.00 -0.10 -0.04 2.02 2.31 1qjiA1 GLN 76 HG2 0.00 0.03 -0.11 -0.04 2.40 2.28 1qjiA1 GLN 76 HG3 0.17 0.02 -0.08 -0.04 2.39 2.45 1qjiA1 VAL 77 H 0.16 0.62 0.29 -0.55 8.24 8.76 1qjiA1 VAL 77 HA -0.09 0.24 0.94 -0.75 4.13 4.46 1qjiA1 VAL 77 HB 0.02 -0.07 0.09 -0.04 2.12 2.11 1qjiA1 VAL 77 HG13 -0.06 -0.00 -0.16 -0.04 0.97 0.71 1qjiA1 VAL 77 HG23 0.11 0.01 -0.14 -0.04 0.95 0.89 1qjiA1 SER 78 H -0.95 0.72 0.24 -0.55 8.46 7.92 1qjiA1 SER 78 HA -1.25 0.17 1.03 -0.75 4.49 3.67 1qjiA1 SER 78 HB2 -2.06 -0.01 -0.05 -0.04 3.95 1.78 1qjiA1 SER 78 HB3 -2.24 -0.05 0.00 -0.04 3.93 1.59 1qjiA1 LEU 79 H -0.59 0.54 0.11 -0.55 8.37 7.89 1qjiA1 LEU 79 HA -0.20 0.12 0.76 -0.75 4.35 4.27 1qjiA1 LEU 79 HB2 -0.19 -0.00 0.00 -0.04 1.64 1.41 1qjiA1 LEU 79 HB3 -0.15 -0.04 -0.10 -0.04 1.64 1.31 1qjiA1 LEU 79 HG -0.17 0.01 -0.53 -0.04 1.64 0.91 1qjiA1 LEU 79 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.68 1qjiA1 LEU 79 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 1qjiA1 GLN 80 H -0.22 0.48 -0.17 -0.55 8.47 8.03 1qjiA1 GLN 80 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1qjiA1 GLN 80 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1qjiA1 GLN 80 HA -0.16 0.17 0.27 -0.75 4.36 3.89 1qjiA1 GLN 80 HB2 -0.07 0.01 -0.11 -0.04 2.15 1.94 1qjiA1 GLN 80 HB3 -0.07 -0.13 -0.16 -0.04 2.02 1.62 1qjiA1 GLN 80 HG2 -0.06 -0.21 -0.25 -0.04 2.40 1.84 1qjiA1 GLN 80 HG3 -0.04 0.32 0.03 -0.04 2.39 2.65 1qjiA1 ALA 81 H -0.10 0.74 0.36 -0.55 8.40 8.85 1qjiA1 ALA 81 HA -0.13 0.04 0.42 -0.75 4.34 3.91 1qjiA1 ALA 81 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 1qjiA1 ASN 82 H -0.08 0.14 -0.26 -0.55 8.53 7.79 1qjiA1 ASN 82 HD21 -0.05 -0.01 -0.03 -0.04 7.03 6.89 1qjiA1 ASN 82 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.61 1qjiA1 ASN 82 HA -0.13 0.22 1.05 -0.75 4.76 5.14 1qjiA1 ASN 82 HB2 -0.06 0.00 0.15 -0.04 2.88 2.93 1qjiA1 ASN 82 HB3 -0.06 0.04 0.12 -0.04 2.79 2.84 1qjiA1 GLY 83 H -0.18 0.13 -0.09 -0.55 8.43 7.75 1qjiA1 GLY 83 HA2 0.00 0.05 0.22 -0.51 4.01 3.77 1qjiA1 GLY 83 HA3 -0.05 0.13 0.60 -0.51 4.01 4.18 1qjiA1 CYS 84 H -0.13 0.45 -0.03 -0.55 8.50 8.24 1qjiA1 CYS 84 HA 0.06 0.24 1.01 -0.75 4.58 5.13 1qjiA1 CYS 84 HB2 -0.12 0.06 -0.21 -0.04 2.97 2.66 1qjiA1 CYS 84 HB3 -0.04 0.02 0.08 -0.04 2.97 2.99 1qjiA1 VAL 85 H -0.36 0.06 -0.05 -0.55 8.24 7.34 1qjiA1 VAL 85 HA -0.18 0.15 0.53 -0.75 4.13 3.87 1qjiA1 VAL 85 HB -0.34 0.04 0.23 -0.04 2.12 2.02 1qjiA1 VAL 85 HG13 -0.17 -0.02 -0.01 -0.04 0.97 0.73 1qjiA1 VAL 85 HG23 -0.18 0.01 -0.01 -0.04 0.95 0.73 1qjiA1 TYR 86 H -0.02 0.61 0.16 -0.55 8.29 8.49 1qjiA1 TYR 86 HA 0.02 0.19 0.80 -0.75 4.56 4.81 1qjiA1 TYR 86 HB2 0.07 -0.12 0.02 -0.04 3.06 3.00 1qjiA1 TYR 86 HB3 0.07 0.14 0.12 -0.04 2.98 3.27 1qjiA1 TYR 86 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 1qjiA1 TYR 86 HE2 -0.14 0.07 -0.11 -0.04 6.85 6.63 1qjiA1 HIS 87 H 0.22 0.24 0.14 -0.55 8.41 8.46 1qjiA1 HIS 87 HA 0.00 0.08 0.42 -0.75 4.63 4.37 1qjiA1 HIS 87 HB2 0.00 0.01 0.16 -0.04 3.26 3.39 1qjiA1 HIS 87 HB3 -0.01 0.09 0.11 -0.04 3.20 3.35 1qjiA1 HIS 87 HD2 -0.06 0.21 -0.11 -0.04 6.97 6.96 1qjiA1 HIS 87 HE1 0.01 0.20 -0.15 -0.04 7.75 7.76 1qjiA1 GLY 88 H 0.17 0.20 -0.15 -0.55 8.43 8.10 1qjiA1 GLY 88 HA2 0.03 0.02 0.31 -0.51 4.01 3.85 1qjiA1 GLY 88 HA3 0.06 0.39 0.21 -0.51 4.01 4.17 1qjiA1 THR 89 H 0.15 0.10 -0.43 -0.55 8.28 7.55 1qjiA1 THR 89 HA 0.08 0.08 0.45 -0.75 4.39 4.24 1qjiA1 THR 89 HB 0.12 0.26 0.22 -0.04 4.32 4.88 1qjiA1 THR 89 HG23 0.07 -0.03 0.04 -0.04 1.22 1.27 1qjiA1 ILE 90 H 0.02 0.64 -0.01 -0.55 8.25 8.35 1qjiA1 ILE 90 HA -0.03 0.01 0.30 -0.75 4.18 3.70 1qjiA1 ILE 90 HB -0.11 0.09 0.16 -0.04 1.89 1.99 1qjiA1 ILE 90 HG12 -0.08 -0.05 -0.06 -0.04 1.49 1.26 1qjiA1 ILE 90 HG13 -0.04 0.09 0.10 -0.04 1.21 1.32 1qjiA1 ILE 90 HG23 -0.13 -0.00 -0.07 -0.04 0.93 0.68 1qjiA1 ILE 90 HD13 -0.04 -0.03 -0.45 -0.04 0.88 0.32 1qjiA1 ILE 91 H -0.10 0.57 -0.14 -0.55 8.25 8.03 1qjiA1 ILE 91 HA -0.10 0.04 0.28 -0.75 4.18 3.65 1qjiA1 ILE 91 HB -0.07 0.07 0.07 -0.04 1.89 1.91 1qjiA1 ILE 91 HG12 -0.20 0.12 0.07 -0.04 1.49 1.43 1qjiA1 ILE 91 HG13 -0.37 0.08 0.13 -0.04 1.21 1.01 1qjiA1 ILE 91 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.67 1qjiA1 ILE 91 HD13 -0.26 -0.03 -0.05 -0.04 0.88 0.51 1qjiA1 HIS 92 H 0.09 0.37 -0.37 -0.55 8.41 7.96 1qjiA1 HIS 92 HA -0.07 -0.04 0.30 -0.75 4.63 4.06 1qjiA1 HIS 92 HB2 0.02 0.15 0.19 -0.04 3.26 3.59 1qjiA1 HIS 92 HB3 0.04 0.11 0.21 -0.04 3.20 3.53 1qjiA1 HIS 92 HD2 0.15 -0.01 -0.31 -0.04 6.97 6.75 1qjiA1 HIS 92 HE1 0.34 0.00 -0.09 -0.04 7.75 7.95 1qjiA1 GLU 93 H 0.14 0.67 -0.11 -0.55 8.60 8.76 1qjiA1 GLU 93 HA 0.23 0.05 0.45 -0.75 4.29 4.27 1qjiA1 GLU 93 HB2 0.05 0.07 0.05 -0.04 2.09 2.22 1qjiA1 GLU 93 HB3 0.09 -0.02 -0.12 -0.04 1.99 1.89 1qjiA1 GLU 93 HG2 0.15 0.08 -0.02 -0.04 2.34 2.51 1qjiA1 GLU 93 HG3 0.04 0.05 -0.05 -0.04 2.34 2.34 1qjiA1 LEU 94 H 0.00 0.56 -0.14 -0.55 8.37 8.26 1qjiA1 LEU 94 HA 0.06 0.02 0.45 -0.75 4.35 4.14 1qjiA1 LEU 94 HB2 -0.03 0.14 0.10 -0.04 1.64 1.80 1qjiA1 LEU 94 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.62 1qjiA1 LEU 94 HG -0.09 0.09 0.01 -0.04 1.64 1.61 1qjiA1 LEU 94 HD13 -0.38 -0.02 -0.18 -0.04 0.93 0.30 1qjiA1 LEU 94 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 1qjiA1 MET 95 H -0.04 0.62 -0.20 -0.55 8.47 8.30 1qjiA1 MET 95 HA 0.03 0.00 0.33 -0.75 4.52 4.14 1qjiA1 MET 95 HB2 -0.11 0.07 0.03 -0.04 2.15 2.10 1qjiA1 MET 95 HB3 -0.21 0.15 0.02 -0.04 2.03 1.95 1qjiA1 MET 95 HG2 -0.16 0.02 -0.07 -0.04 2.63 2.38 1qjiA1 MET 95 HG3 -0.19 -0.02 0.03 -0.04 2.56 2.33 1qjiA1 MET 95 HE3 -0.61 -0.00 -0.02 -0.04 2.10 1.42 1qjiA1 HIS 96 H -0.01 0.28 -0.49 -0.55 8.41 7.64 1qjiA1 HIS 96 HA 0.02 0.33 0.60 -0.75 4.63 4.83 1qjiA1 HIS 96 HB2 0.07 0.27 0.23 -0.04 3.26 3.79 1qjiA1 HIS 96 HB3 0.09 0.15 -0.11 -0.04 3.20 3.29 1qjiA1 HIS 96 HD2 0.20 -0.12 -0.02 -0.04 6.97 6.98 1qjiA1 HIS 96 HE1 -0.61 -0.15 -0.14 -0.04 7.75 6.81 1qjiA1 ALA 97 H 0.22 0.38 -0.04 -0.55 8.40 8.41 1qjiA1 ALA 97 HA 0.33 0.17 0.28 -0.75 4.34 4.36 1qjiA1 ALA 97 HB3 0.17 0.01 0.08 -0.04 1.41 1.62 1qjiA1 ILE 98 H 0.19 0.35 -0.54 -0.55 8.25 7.70 1qjiA1 ILE 98 HA 0.26 0.02 0.43 -0.75 4.18 4.13 1qjiA1 ILE 98 HB 0.22 0.08 0.10 -0.04 1.89 2.26 1qjiA1 ILE 98 HG12 -0.18 -0.03 -0.06 -0.04 1.49 1.18 1qjiA1 ILE 98 HG13 -0.00 0.12 -0.10 -0.04 1.21 1.19 1qjiA1 ILE 98 HG23 0.18 -0.03 -0.09 -0.04 0.93 0.95 1qjiA1 ILE 98 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 1qjiA1 GLY 99 H 0.24 0.38 -0.13 -0.55 8.43 8.36 1qjiA1 GLY 99 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.72 1qjiA1 GLY 99 HA3 0.01 0.13 0.85 -0.51 4.01 4.48 1qjiA1 PHE 100 H 0.25 0.43 0.37 -0.55 8.34 8.84 1qjiA1 PHE 100 HA -0.11 0.21 1.25 -0.75 4.62 5.22 1qjiA1 PHE 100 HB2 -0.04 0.05 -0.00 -0.04 3.15 3.12 1qjiA1 PHE 100 HB3 -0.02 0.12 0.00 -0.04 3.06 3.11 1qjiA1 PHE 100 HD2 0.04 0.10 -0.14 -0.04 7.28 7.24 1qjiA1 PHE 100 HE2 0.10 -0.04 -0.14 -0.04 7.38 7.26 1qjiA1 PHE 100 HZ 0.09 0.17 -0.48 -0.04 7.32 7.07 1qjiA1 TYR 101 H 0.12 0.67 0.30 -0.55 8.29 8.84 1qjiA1 TYR 101 HA -0.02 0.11 0.73 -0.75 4.56 4.63 1qjiA1 TYR 101 HB2 -0.02 0.17 -0.02 -0.04 3.06 3.15 1qjiA1 TYR 101 HB3 -0.08 -0.12 0.10 -0.04 2.98 2.83 1qjiA1 TYR 101 HD2 -0.09 0.01 -0.18 -0.04 7.15 6.85 1qjiA1 TYR 101 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1qjiA1 HIS 102 H -0.05 0.10 0.10 -0.55 8.41 8.01 1qjiA1 HIS 102 HA 0.04 0.17 0.60 -0.75 4.63 4.68 1qjiA1 HIS 102 HB2 -0.38 0.02 0.05 -0.04 3.26 2.91 1qjiA1 HIS 102 HB3 -0.53 -0.14 0.02 -0.04 3.20 2.50 1qjiA1 HIS 102 HD2 0.30 0.10 0.02 -0.04 6.97 7.35 1qjiA1 HIS 102 HE1 0.31 -0.02 0.02 -0.04 7.75 8.02 1qjiA1 GLU 103 H 0.09 0.61 0.02 -0.55 8.60 8.77 1qjiA1 GLU 103 HA -0.08 0.21 0.33 -0.75 4.29 3.99 1qjiA1 GLU 103 HB2 -0.02 -0.06 -0.09 -0.04 2.09 1.88 1qjiA1 GLU 103 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.86 1qjiA1 GLU 103 HG2 -0.31 0.25 0.02 -0.04 2.34 2.25 1qjiA1 GLU 103 HG3 -0.89 -0.04 -0.17 -0.04 2.34 1.20 1qjiA1 HIS 104 H -0.21 0.14 -0.04 -0.55 8.41 7.76 1qjiA1 HIS 104 HA 0.04 0.05 0.31 -0.75 4.63 4.27 1qjiA1 HIS 104 HB2 -0.11 0.04 0.08 -0.04 3.26 3.23 1qjiA1 HIS 104 HB3 -0.92 -0.07 0.10 -0.04 3.20 2.27 1qjiA1 HIS 104 HD2 -0.04 0.01 -0.13 -0.04 6.97 6.77 1qjiA1 HIS 104 HE1 -2.26 0.02 -0.00 -0.04 7.75 5.47 1qjiA1 THR 105 H -0.30 0.24 -1.04 -0.55 8.28 6.63 1qjiA1 THR 105 HA -0.08 0.24 0.78 -0.75 4.39 4.58 1qjiA1 THR 105 HB -0.15 -0.04 0.16 -0.04 4.32 4.25 1qjiA1 THR 105 HG23 -0.38 -0.00 -0.33 -0.04 1.22 0.46 1qjiA1 ARG 106 H 0.04 0.35 -0.12 -0.55 8.46 8.18 1qjiA1 ARG 106 HA 0.08 0.15 0.40 -0.75 4.34 4.22 1qjiA1 ARG 106 HB2 0.25 -0.03 0.02 -0.04 1.90 2.10 1qjiA1 ARG 106 HB3 0.35 -0.21 -0.01 -0.04 1.80 1.89 1qjiA1 ARG 106 HG2 0.25 0.06 0.03 -0.04 1.67 1.96 1qjiA1 ARG 106 HG3 0.04 0.20 0.12 -0.04 1.67 2.00 1qjiA1 ARG 106 HD2 -0.06 0.04 -0.02 -0.04 3.22 3.13 1qjiA1 ARG 106 HD3 -0.24 -0.00 0.02 -0.04 3.22 2.96 1qjiA1 MET 107 H 0.12 0.20 0.09 -0.55 8.47 8.33 1qjiA1 MET 107 HA 0.05 0.13 0.24 -0.75 4.52 4.19 1qjiA1 MET 107 HB2 0.10 -0.05 0.08 -0.04 2.15 2.24 1qjiA1 MET 107 HB3 0.07 0.01 0.04 -0.04 2.03 2.11 1qjiA1 MET 107 HG2 -0.04 -0.01 -0.07 -0.04 2.63 2.47 1qjiA1 MET 107 HG3 -0.08 0.07 -0.01 -0.04 2.56 2.51 1qjiA1 MET 107 HE3 -0.24 -0.01 0.00 -0.04 2.10 1.81 1qjiA1 ASP 108 H 0.29 0.06 -0.40 -0.55 8.40 7.80 1qjiA1 ASP 108 HA 0.13 0.25 0.82 -0.75 4.63 5.08 1qjiA1 ASP 108 HB2 0.16 0.02 0.13 -0.04 2.71 2.98 1qjiA1 ASP 108 HB3 0.20 0.03 -0.02 -0.04 2.70 2.87 1qjiA1 ARG 109 H 0.17 0.56 -0.40 -0.55 8.46 8.24 1qjiA1 ARG 109 HA 0.06 0.00 0.26 -0.75 4.34 3.91 1qjiA1 ARG 109 HB2 0.26 -0.02 -0.00 -0.04 1.90 2.09 1qjiA1 ARG 109 HB3 0.27 -0.02 -0.09 -0.04 1.80 1.91 1qjiA1 ARG 109 HG2 0.12 0.12 -0.13 -0.04 1.67 1.73 1qjiA1 ARG 109 HG3 0.12 -0.15 -0.05 -0.04 1.67 1.55 1qjiA1 ARG 109 HD2 0.13 -0.07 -0.46 -0.04 3.22 2.78 1qjiA1 ARG 109 HD3 0.18 0.12 -0.08 -0.04 3.22 3.39 1qjiA1 ASP 110 H 0.09 0.18 -0.28 -0.55 8.40 7.84 1qjiA1 ASP 110 HA 0.05 0.32 0.50 -0.75 4.63 4.75 1qjiA1 ASP 110 HB2 0.04 -0.00 0.01 -0.04 2.71 2.72 1qjiA1 ASP 110 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 1qjiA1 ASN 111 H 0.02 0.38 -0.48 -0.55 8.53 7.91 1qjiA1 ASN 111 HD21 -0.08 -0.03 0.03 -0.04 7.03 6.91 1qjiA1 ASN 111 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70 1qjiA1 ASN 111 HA -0.15 0.07 0.50 -0.75 4.76 4.43 1qjiA1 ASN 111 HB2 -0.34 0.08 0.02 -0.04 2.88 2.60 1qjiA1 ASN 111 HB3 -0.51 -0.06 0.06 -0.04 2.79 2.24 1qjiA1 TYR 112 H -0.03 0.37 -0.38 -0.55 8.29 7.70 1qjiA1 TYR 112 HA -0.11 0.17 1.06 -0.75 4.56 4.92 1qjiA1 TYR 112 HB2 -1.09 0.08 0.04 -0.04 3.06 2.04 1qjiA1 TYR 112 HB3 -0.90 -0.11 -0.06 -0.04 2.98 1.87 1qjiA1 TYR 112 HD2 -0.51 0.08 -0.06 -0.04 7.15 6.62 1qjiA1 TYR 112 HE2 -0.11 -0.00 -0.04 -0.04 6.85 6.66 1qjiA1 VAL 113 H 0.05 0.74 0.30 -0.55 8.24 8.78 1qjiA1 VAL 113 HA 0.14 0.23 0.92 -0.75 4.13 4.67 1qjiA1 VAL 113 HB 0.18 -0.02 -0.00 -0.04 2.12 2.23 1qjiA1 VAL 113 HG13 0.41 -0.04 -0.24 -0.04 0.97 1.06 1qjiA1 VAL 113 HG23 0.20 0.00 -0.20 -0.04 0.95 0.90 1qjiA1 THR 114 H 0.07 0.49 0.25 -0.55 8.28 8.55 1qjiA1 THR 114 HA 0.04 0.14 0.77 -0.75 4.39 4.59 1qjiA1 THR 114 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1qjiA1 THR 114 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1qjiA1 ILE 115 H 0.00 0.18 0.09 -0.55 8.25 7.98 1qjiA1 ILE 115 HA -0.16 0.33 0.96 -0.75 4.18 4.56 1qjiA1 ILE 115 HB -0.56 -0.07 0.14 -0.04 1.89 1.36 1qjiA1 ILE 115 HG12 0.05 -0.05 -0.04 -0.04 1.49 1.40 1qjiA1 ILE 115 HG13 0.05 0.10 -0.01 -0.04 1.21 1.31 1qjiA1 ILE 115 HG23 -0.97 0.01 -0.13 -0.04 0.93 -0.20 1qjiA1 ILE 115 HD13 0.19 0.02 -0.20 -0.04 0.88 0.85 1qjiA1 ASN 116 H -0.20 0.81 0.08 -0.55 8.53 8.67 1qjiA1 ASN 116 HD21 -0.04 0.45 -0.08 -0.04 7.03 7.32 1qjiA1 ASN 116 HD22 -0.03 -0.06 -0.12 -0.04 7.74 7.49 1qjiA1 ASN 116 HA -0.06 0.07 0.67 -0.75 4.76 4.68 1qjiA1 ASN 116 HB2 -0.09 0.20 0.28 -0.04 2.88 3.23 1qjiA1 ASN 116 HB3 -0.05 -0.13 0.13 -0.04 2.79 2.70 1qjiA1 TYR 117 H -0.04 0.46 -0.07 -0.55 8.29 8.09 1qjiA1 TYR 117 HA -0.15 0.09 0.32 -0.75 4.56 4.07 1qjiA1 TYR 117 HB2 -0.03 -0.00 0.11 -0.04 3.06 3.09 1qjiA1 TYR 117 HB3 -0.04 0.03 0.00 -0.04 2.98 2.93 1qjiA1 TYR 117 HD2 -0.04 0.01 0.04 -0.04 7.15 7.12 1qjiA1 TYR 117 HE2 0.05 0.03 -0.00 -0.04 6.85 6.88 1qjiA1 GLN 118 H 0.06 0.06 -0.30 -0.55 8.47 7.74 1qjiA1 GLN 118 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 1qjiA1 GLN 118 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 1qjiA1 GLN 118 HA 0.04 0.12 0.34 -0.75 4.36 4.11 1qjiA1 GLN 118 HB2 0.02 0.03 0.08 -0.04 2.15 2.23 1qjiA1 GLN 118 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1qjiA1 GLN 118 HG2 0.01 0.07 -0.28 -0.04 2.40 2.15 1qjiA1 GLN 118 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1qjiA1 ASN 119 H -0.03 0.47 -0.45 -0.55 8.53 7.97 1qjiA1 ASN 119 HD21 -0.02 0.60 0.04 -0.04 7.03 7.60 1qjiA1 ASN 119 HD22 -0.01 -0.08 -0.02 -0.04 7.74 7.60 1qjiA1 ASN 119 HA 0.01 0.13 0.71 -0.75 4.76 4.86 1qjiA1 ASN 119 HB2 -0.04 0.22 -0.12 -0.04 2.88 2.90 1qjiA1 ASN 119 HB3 0.01 -0.15 -0.10 -0.04 2.79 2.51 1qjiA1 VAL 120 H -0.02 0.32 -0.32 -0.55 8.24 7.67 1qjiA1 VAL 120 HA 0.05 0.22 0.56 -0.75 4.13 4.21 1qjiA1 VAL 120 HB 0.00 0.06 -0.01 -0.04 2.12 2.14 1qjiA1 VAL 120 HG13 0.13 0.03 -0.22 -0.04 0.97 0.87 1qjiA1 VAL 120 HG23 -0.51 0.02 -0.09 -0.04 0.95 0.33 1qjiA1 ASP 121 H 0.17 0.67 0.20 -0.55 8.40 8.89 1qjiA1 ASP 121 HA 0.08 0.08 0.39 -0.75 4.63 4.43 1qjiA1 ASP 121 HB2 0.16 0.13 -0.01 -0.04 2.71 2.95 1qjiA1 ASP 121 HB3 0.16 -0.06 0.12 -0.04 2.70 2.88 1qjiA1 PRO 122 HA 0.06 0.10 0.33 -0.51 4.44 4.42 1qjiA1 PRO 122 HB2 0.03 -0.02 0.05 -0.04 2.28 2.31 1qjiA1 PRO 122 HB3 0.03 0.02 0.11 -0.04 2.02 2.15 1qjiA1 PRO 122 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1qjiA1 PRO 122 HG3 0.04 0.13 0.12 -0.04 2.03 2.28 1qjiA1 PRO 122 HD2 0.05 0.02 0.20 -0.04 3.68 3.92 1qjiA1 PRO 122 HD3 0.05 0.25 0.27 -0.04 3.65 4.18 1qjiA1 SER 123 H 0.04 0.11 -0.47 -0.55 8.46 7.60 1qjiA1 SER 123 HA 0.02 0.15 0.54 -0.75 4.49 4.44 1qjiA1 SER 123 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1qjiA1 SER 123 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1qjiA1 MET 124 H 0.05 0.56 -0.41 -0.55 8.47 8.12 1qjiA1 MET 124 HA -0.07 0.19 0.91 -0.75 4.52 4.79 1qjiA1 MET 124 HB2 -0.02 -0.05 -0.05 -0.04 2.15 1.99 1qjiA1 MET 124 HB3 0.00 0.05 -0.01 -0.04 2.03 2.03 1qjiA1 MET 124 HG2 -1.29 -0.03 0.02 -0.04 2.63 1.28 1qjiA1 MET 124 HG3 -0.71 -0.04 0.10 -0.04 2.56 1.87 1qjiA1 MET 124 HE3 0.03 -0.04 -0.16 -0.04 2.10 1.88 1qjiA1 THR 125 H 0.09 0.27 -0.11 -0.55 8.28 7.98 1qjiA1 THR 125 HA 0.33 0.10 0.32 -0.75 4.39 4.38 1qjiA1 THR 125 HB 0.19 -0.01 -0.04 -0.04 4.32 4.43 1qjiA1 THR 125 HG23 0.15 0.02 -0.01 -0.04 1.22 1.34 1qjiA1 SER 126 H 0.08 0.13 -0.34 -0.55 8.46 7.79 1qjiA1 SER 126 HA 0.11 0.08 0.38 -0.75 4.49 4.30 1qjiA1 SER 126 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1qjiA1 SER 126 HB3 0.02 0.04 0.08 -0.04 3.93 4.02 1qjiA1 ASN 127 H 0.12 0.39 -0.52 -0.55 8.53 7.97 1qjiA1 ASN 127 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1qjiA1 ASN 127 HD22 0.18 0.02 0.02 -0.04 7.74 7.92 1qjiA1 ASN 127 HA 0.06 0.08 0.30 -0.75 4.76 4.45 1qjiA1 ASN 127 HB2 -0.12 0.13 -0.01 -0.04 2.88 2.83 1qjiA1 ASN 127 HB3 0.11 -0.05 0.04 -0.04 2.79 2.85 1qjiA1 PHE 128 H 0.39 0.40 -0.47 -0.55 8.34 8.10 1qjiA1 PHE 128 HA 0.23 0.15 0.74 -0.75 4.62 4.98 1qjiA1 PHE 128 HB2 0.20 0.08 -0.00 -0.04 3.15 3.38 1qjiA1 PHE 128 HB3 0.09 -0.05 0.07 -0.04 3.06 3.13 1qjiA1 PHE 128 HD2 0.13 0.03 -0.08 -0.04 7.28 7.32 1qjiA1 PHE 128 HE2 0.18 -0.03 -0.17 -0.04 7.38 7.31 1qjiA1 PHE 128 HZ 0.28 0.22 -0.18 -0.04 7.32 7.60 1qjiA1 ASP 129 H 0.15 0.34 -0.25 -0.55 8.40 8.09 1qjiA1 ASP 129 HA 0.12 -0.04 0.44 -0.75 4.63 4.41 1qjiA1 ASP 129 HB2 0.02 0.18 0.13 -0.04 2.71 3.00 1qjiA1 ASP 129 HB3 -0.03 0.05 -0.04 -0.04 2.70 2.65 1qjiA1 ILE 130 H 0.02 0.03 0.17 -0.55 8.25 7.92 1qjiA1 ILE 130 HA -0.04 0.21 0.51 -0.75 4.18 4.10 1qjiA1 ILE 130 HB -0.02 -0.09 0.06 -0.04 1.89 1.80 1qjiA1 ILE 130 HG12 0.05 0.12 -0.13 -0.04 1.49 1.48 1qjiA1 ILE 130 HG13 0.07 0.03 0.01 -0.04 1.21 1.28 1qjiA1 ILE 130 HG23 -0.04 0.01 -0.43 -0.04 0.93 0.43 1qjiA1 ILE 130 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1qjiA1 ASP 131 H -0.15 0.73 0.12 -0.55 8.40 8.56 1qjiA1 ASP 131 HA -0.32 0.06 0.54 -0.75 4.63 4.16 1qjiA1 ASP 131 HB2 -0.32 -0.03 0.05 -0.04 2.71 2.37 1qjiA1 ASP 131 HB3 -0.79 0.03 -0.08 -0.04 2.70 1.82 1qjiA1 THR 132 H -0.28 0.42 0.07 -0.55 8.28 7.95 1qjiA1 THR 132 HA -0.15 0.02 0.29 -0.75 4.39 3.79 1qjiA1 THR 132 HB -0.75 -0.01 0.08 -0.04 4.32 3.60 1qjiA1 THR 132 HG23 -0.20 -0.01 0.00 -0.04 1.22 0.98 1qjiA1 TYR 133 H -0.28 0.05 -0.38 -0.55 8.29 7.12 1qjiA1 TYR 133 HA -0.06 0.18 0.86 -0.75 4.56 4.79 1qjiA1 TYR 133 HB2 -0.06 -0.01 0.15 -0.04 3.06 3.11 1qjiA1 TYR 133 HB3 -0.02 0.01 0.07 -0.04 2.98 2.99 1qjiA1 TYR 133 HD2 -0.04 0.11 -0.13 -0.04 7.15 7.05 1qjiA1 TYR 133 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.76 1qjiA1 SER 134 H 0.02 0.38 0.12 -0.55 8.46 8.43 1qjiA1 SER 134 HA 0.11 0.17 0.53 -0.75 4.49 4.56 1qjiA1 SER 134 HB2 0.08 -0.02 -0.04 -0.04 3.95 3.93 1qjiA1 SER 134 HB3 0.05 0.03 -0.25 -0.04 3.93 3.72 1qjiA1 ARG 135 H -0.02 0.66 0.23 -0.55 8.46 8.78 1qjiA1 ARG 135 HA -0.17 0.07 0.77 -0.75 4.34 4.26 1qjiA1 ARG 135 HB2 -0.02 0.07 0.09 -0.04 1.90 2.01 1qjiA1 ARG 135 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.68 1qjiA1 ARG 135 HG2 -0.04 0.18 -0.14 -0.04 1.67 1.63 1qjiA1 ARG 135 HG3 -0.03 -0.06 -0.08 -0.04 1.67 1.46 1qjiA1 ARG 135 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1qjiA1 ARG 135 HD3 -0.02 -0.09 -0.02 -0.04 3.22 3.05 1qjiA1 TYR 136 H -0.17 0.12 0.16 -0.55 8.29 7.86 1qjiA1 TYR 136 HA 0.06 0.10 0.65 -0.75 4.56 4.62 1qjiA1 TYR 136 HB2 0.04 0.01 0.08 -0.04 3.06 3.15 1qjiA1 TYR 136 HB3 0.05 -0.01 0.07 -0.04 2.98 3.05 1qjiA1 TYR 136 HD2 0.05 0.05 0.03 -0.04 7.15 7.24 1qjiA1 TYR 136 HE2 0.06 0.00 -0.00 -0.04 6.85 6.86 1qjiA1 VAL 137 H 0.22 0.16 0.08 -0.55 8.24 8.15 1qjiA1 VAL 137 HA 0.11 0.24 0.82 -0.75 4.13 4.55 1qjiA1 VAL 137 HB 0.15 0.03 0.13 -0.04 2.12 2.38 1qjiA1 VAL 137 HG13 0.05 0.03 -0.20 -0.04 0.97 0.81 1qjiA1 VAL 137 HG23 0.28 -0.00 0.04 -0.04 0.95 1.23 1qjiA1 GLY 138 H 0.11 0.15 -0.15 -0.55 8.43 7.99 1qjiA1 GLY 138 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 1qjiA1 GLY 138 HA3 0.06 0.17 0.39 -0.51 4.01 4.12 1qjiA1 GLU 139 H 0.07 0.05 -0.33 -0.55 8.60 7.84 1qjiA1 GLU 139 HA 0.00 0.20 1.06 -0.75 4.29 4.80 1qjiA1 GLU 139 HB2 0.03 -0.00 0.04 -0.04 2.09 2.12 1qjiA1 GLU 139 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1qjiA1 GLU 139 HG2 0.04 0.05 -0.27 -0.04 2.34 2.11 1qjiA1 GLU 139 HG3 0.01 0.10 0.08 -0.04 2.34 2.48 1qjiA1 ASP 140 H -0.03 0.11 0.09 -0.55 8.40 8.03 1qjiA1 ASP 140 HA -0.14 0.12 0.59 -0.75 4.63 4.45 1qjiA1 ASP 140 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1qjiA1 ASP 140 HB3 0.01 -0.04 0.13 -0.04 2.70 2.77 1qjiA1 TYR 141 H -0.09 0.10 0.08 -0.55 8.29 7.83 1qjiA1 TYR 141 HA -0.29 0.07 0.40 -0.75 4.56 3.99 1qjiA1 TYR 141 HB2 -0.74 0.00 0.04 -0.04 3.06 2.33 1qjiA1 TYR 141 HB3 -1.83 0.01 0.02 -0.04 2.98 1.15 1qjiA1 TYR 141 HD2 -0.63 -0.08 -0.36 -0.04 7.15 6.04 1qjiA1 TYR 141 HE2 -0.32 0.00 -0.17 -0.04 6.85 6.32 1qjiA1 GLN 142 H -0.57 0.21 0.09 -0.55 8.47 7.65 1qjiA1 GLN 142 HE21 -0.03 0.06 -0.27 -0.04 6.97 6.69 1qjiA1 GLN 142 HE22 0.01 0.00 -0.09 -0.04 7.69 7.57 1qjiA1 GLN 142 HA -0.12 0.18 0.91 -0.75 4.36 4.57 1qjiA1 GLN 142 HB2 -0.13 -0.00 0.13 -0.04 2.15 2.10 1qjiA1 GLN 142 HB3 -0.05 -0.11 -0.03 -0.04 2.02 1.78 1qjiA1 GLN 142 HG2 -0.09 0.29 -0.26 -0.04 2.40 2.30 1qjiA1 GLN 142 HG3 -0.04 -0.12 -0.09 -0.04 2.39 2.10 1qjiA1 TYR 143 H -0.11 0.25 0.06 -0.55 8.29 7.94 1qjiA1 TYR 143 HA -0.48 0.10 0.30 -0.75 4.56 3.73 1qjiA1 TYR 143 HB2 -0.67 -0.02 0.05 -0.04 3.06 2.39 1qjiA1 TYR 143 HB3 -0.61 0.04 -0.04 -0.04 2.98 2.33 1qjiA1 TYR 143 HD2 -0.08 0.01 -0.02 -0.04 7.15 7.01 1qjiA1 TYR 143 HE2 0.08 0.07 -0.03 -0.04 6.85 6.94 1qjiA1 TYR 144 H -0.11 -0.01 -0.33 -0.55 8.29 7.28 1qjiA1 TYR 144 HA -0.03 0.32 0.76 -0.75 4.56 4.85 1qjiA1 TYR 144 HB2 0.01 -0.07 0.02 -0.04 3.06 2.98 1qjiA1 TYR 144 HB3 0.00 0.03 0.11 -0.04 2.98 3.08 1qjiA1 TYR 144 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.10 1qjiA1 TYR 144 HE2 -0.04 0.16 -0.08 -0.04 6.85 6.86 1qjiA1 SER 145 H -0.02 0.35 -0.47 -0.55 8.46 7.79 1qjiA1 SER 145 HA 0.03 -0.10 0.39 -0.75 4.49 4.06 1qjiA1 SER 145 HB2 -0.07 0.01 0.12 -0.04 3.95 3.97 1qjiA1 SER 145 HB3 0.02 0.12 0.06 -0.04 3.93 4.08 1qjiA1 ILE 146 H 0.03 0.02 0.24 -0.55 8.25 7.99 1qjiA1 ILE 146 HA 0.10 0.20 0.41 -0.75 4.18 4.13 1qjiA1 ILE 146 HB 0.03 -0.13 0.19 -0.04 1.89 1.94 1qjiA1 ILE 146 HG12 0.03 -0.05 -0.04 -0.04 1.49 1.39 1qjiA1 ILE 146 HG13 0.13 0.06 0.12 -0.04 1.21 1.48 1qjiA1 ILE 146 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.76 1qjiA1 ILE 146 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 1qjiA1 MET 147 H 0.07 -0.08 -0.37 -0.55 8.47 7.55 1qjiA1 MET 147 HA 0.22 0.22 0.58 -0.75 4.52 4.79 1qjiA1 MET 147 HB2 0.04 -0.07 0.01 -0.04 2.15 2.09 1qjiA1 MET 147 HB3 0.06 0.10 0.18 -0.04 2.03 2.33 1qjiA1 MET 147 HG2 -0.09 -0.19 -0.04 -0.04 2.63 2.27 1qjiA1 MET 147 HG3 -0.05 0.19 -0.05 -0.04 2.56 2.60 1qjiA1 MET 147 HE3 -0.51 0.01 -0.27 -0.04 2.10 1.29 1qjiA1 HIS 148 H 0.25 0.47 -0.49 -0.55 8.41 8.09 1qjiA1 HIS 148 HA 0.18 -0.17 0.77 -0.75 4.63 4.66 1qjiA1 HIS 148 HB2 0.01 -0.15 0.02 -0.04 3.26 3.10 1qjiA1 HIS 148 HB3 0.10 0.23 0.04 -0.04 3.20 3.52 1qjiA1 HIS 148 HD2 -0.31 -0.06 -0.17 -0.04 6.97 6.39 1qjiA1 HIS 148 HE1 0.22 -0.03 -0.08 -0.04 7.75 7.81 1qjiA1 TYR 149 H -0.15 0.02 0.15 -0.55 8.29 7.76 1qjiA1 TYR 149 HA -0.09 0.08 0.68 -0.75 4.56 4.47 1qjiA1 TYR 149 HB2 -0.56 0.01 0.04 -0.04 3.06 2.51 1qjiA1 TYR 149 HB3 -0.22 -0.02 0.06 -0.04 2.98 2.76 1qjiA1 TYR 149 HD2 -0.44 0.04 -0.11 -0.04 7.15 6.60 1qjiA1 TYR 149 HE2 -0.31 0.04 -0.07 -0.04 6.85 6.47 1qjiA1 GLY 150 H -0.04 -0.02 0.05 -0.55 8.43 7.87 1qjiA1 GLY 150 HA2 0.03 0.23 0.04 -0.51 4.01 3.80 1qjiA1 GLY 150 HA3 -0.06 -0.12 -0.09 -0.51 4.01 3.24 1qjiA1 LYS 151 H -0.20 0.48 0.02 -0.55 8.42 8.17 1qjiA1 LYS 151 HA -0.15 0.21 0.52 -0.75 4.32 4.14 1qjiA1 LYS 151 HB2 -0.50 0.02 0.16 -0.04 1.87 1.51 1qjiA1 LYS 151 HB3 -0.26 0.02 0.19 -0.04 1.79 1.70 1qjiA1 LYS 151 HG2 -0.42 0.27 0.22 -0.04 1.46 1.49 1qjiA1 LYS 151 HG3 -1.45 -0.09 -0.04 -0.04 1.46 -0.16 1qjiA1 LYS 151 HD2 -0.73 -0.01 -0.03 -0.04 1.69 0.89 1qjiA1 LYS 151 HD3 -0.39 0.02 0.05 -0.04 1.68 1.32 1qjiA1 LYS 151 HE2 -0.17 -0.04 0.05 -0.04 2.99 2.79 1qjiA1 LYS 151 HE3 -0.19 -0.01 0.02 -0.04 2.99 2.77 1qjiA1 TYR 152 H -0.26 0.03 -0.25 -0.55 8.29 7.26 1qjiA1 TYR 152 HA -0.19 0.30 0.99 -0.75 4.56 4.91 1qjiA1 TYR 152 HB2 -0.80 0.00 0.02 -0.04 3.06 2.24 1qjiA1 TYR 152 HB3 -0.90 -0.07 0.18 -0.04 2.98 2.15 1qjiA1 TYR 152 HD2 -0.64 0.17 -0.16 -0.04 7.15 6.48 1qjiA1 TYR 152 HE2 -0.30 0.10 -0.30 -0.04 6.85 6.30 1qjiA1 SER 153 H -0.05 0.20 -0.30 -0.55 8.46 7.76 1qjiA1 SER 153 HA -0.25 -0.06 0.36 -0.75 4.49 3.79 1qjiA1 SER 153 HB2 -0.05 0.11 0.04 -0.04 3.95 4.01 1qjiA1 SER 153 HB3 -0.88 0.08 -0.01 -0.04 3.93 3.09 1qjiA1 PHE 154 H -0.29 0.07 0.23 -0.55 8.34 7.79 1qjiA1 PHE 154 HA 0.15 0.03 0.35 -0.75 4.62 4.39 1qjiA1 PHE 154 HB2 0.39 0.20 -0.10 -0.04 3.15 3.60 1qjiA1 PHE 154 HB3 0.21 -0.06 0.16 -0.04 3.06 3.33 1qjiA1 PHE 154 HD2 0.08 0.05 -0.09 -0.04 7.28 7.28 1qjiA1 PHE 154 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 1qjiA1 PHE 154 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 1qjiA1 SER 155 H 0.22 0.29 -0.08 -0.55 8.46 8.34 1qjiA1 SER 155 HA 0.12 0.34 0.50 -0.75 4.49 4.69 1qjiA1 SER 155 HB2 0.10 0.06 0.06 -0.04 3.95 4.12 1qjiA1 SER 155 HB3 0.11 -0.18 -0.06 -0.04 3.93 3.76 1qjiA1 ILE 156 H 0.08 0.66 0.23 -0.55 8.25 8.67 1qjiA1 ILE 156 HA 0.10 0.07 0.57 -0.75 4.18 4.16 1qjiA1 ILE 156 HB 0.05 -0.04 0.09 -0.04 1.89 1.96 1qjiA1 ILE 156 HG12 0.04 0.07 0.10 -0.04 1.49 1.66 1qjiA1 ILE 156 HG13 0.04 -0.05 -0.18 -0.04 1.21 0.98 1qjiA1 ILE 156 HG23 0.06 0.03 -0.25 -0.04 0.93 0.73 1qjiA1 ILE 156 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1qjiA1 GLN 157 H 0.07 0.10 -0.30 -0.55 8.47 7.79 1qjiA1 GLN 157 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1qjiA1 GLN 157 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1qjiA1 GLN 157 HA 0.07 0.22 0.78 -0.75 4.36 4.67 1qjiA1 GLN 157 HB2 0.03 0.05 -0.19 -0.04 2.15 2.00 1qjiA1 GLN 157 HB3 -0.00 -0.16 0.20 -0.04 2.02 2.01 1qjiA1 GLN 157 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.29 1qjiA1 GLN 157 HG3 0.02 0.08 0.04 -0.04 2.39 2.50 1qjiA1 TRP 158 H 0.22 0.24 -0.09 -0.55 7.97 7.79 1qjiA1 TRP 158 HE1 0.05 -0.09 -0.09 -0.04 10.20 10.03 1qjiA1 TRP 158 HA -0.11 0.04 0.49 -0.75 4.62 4.29 1qjiA1 TRP 158 HB2 -0.03 0.07 0.10 -0.04 3.23 3.32 1qjiA1 TRP 158 HB3 -0.08 0.03 0.03 -0.04 3.23 3.17 1qjiA1 TRP 158 HD1 -0.00 0.04 0.03 -0.04 7.22 7.25 1qjiA1 TRP 158 HE3 -0.15 0.03 -0.41 -0.04 7.59 7.02 1qjiA1 TRP 158 HZ2 0.15 -0.05 -0.02 -0.04 7.44 7.48 1qjiA1 TRP 158 HZ3 -0.06 0.03 -0.05 -0.04 7.13 7.01 1qjiA1 TRP 158 HH2 0.06 0.02 -0.02 -0.04 7.19 7.21 1qjiA1 GLY 159 H -1.93 0.12 0.15 -0.55 8.43 6.23 1qjiA1 GLY 159 HA2 -1.78 -0.02 0.32 -0.51 4.01 2.02 1qjiA1 GLY 159 HA3 -0.43 0.14 0.61 -0.51 4.01 3.82 1qjiA1 VAL 160 H -0.42 0.33 -0.37 -0.55 8.24 7.23 1qjiA1 VAL 160 HA -0.14 0.22 1.00 -0.75 4.13 4.45 1qjiA1 VAL 160 HB -0.06 -0.00 0.05 -0.04 2.12 2.06 1qjiA1 VAL 160 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1qjiA1 VAL 160 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.64 1qjiA1 LEU 161 H -0.07 0.50 0.24 -0.55 8.37 8.49 1qjiA1 LEU 161 HA 0.03 0.16 0.89 -0.75 4.35 4.68 1qjiA1 LEU 161 HB2 0.02 -0.11 0.16 -0.04 1.64 1.67 1qjiA1 LEU 161 HB3 0.02 0.07 0.02 -0.04 1.64 1.70 1qjiA1 LEU 161 HG -0.00 -0.05 -0.02 -0.04 1.64 1.54 1qjiA1 LEU 161 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1qjiA1 LEU 161 HD23 0.00 0.03 -0.10 -0.04 0.89 0.79 1qjiA1 GLU 162 H 0.04 0.16 0.14 -0.55 8.60 8.40 1qjiA1 GLU 162 HA 0.00 0.18 0.75 -0.75 4.29 4.47 1qjiA1 GLU 162 HB2 -0.05 -0.04 0.03 -0.04 2.09 1.98 1qjiA1 GLU 162 HB3 -0.14 0.13 0.03 -0.04 1.99 1.98 1qjiA1 GLU 162 HG2 -0.30 -0.04 -0.11 -0.04 2.34 1.85 1qjiA1 GLU 162 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 1qjiA1 THR 163 H -0.04 0.45 0.27 -0.55 8.28 8.41 1qjiA1 THR 163 HA -0.12 0.16 0.69 -0.75 4.39 4.37 1qjiA1 THR 163 HB -0.26 -0.04 -0.12 -0.04 4.32 3.86 1qjiA1 THR 163 HG23 0.03 0.02 -0.47 -0.04 1.22 0.75 1qjiA1 ILE 164 H -0.04 0.23 0.11 -0.55 8.25 8.01 1qjiA1 ILE 164 HA 0.02 0.31 0.96 -0.75 4.18 4.71 1qjiA1 ILE 164 HB 0.09 -0.00 -0.04 -0.04 1.89 1.90 1qjiA1 ILE 164 HG12 0.26 0.08 -0.15 -0.04 1.49 1.64 1qjiA1 ILE 164 HG13 0.29 -0.10 -0.38 -0.04 1.21 0.98 1qjiA1 ILE 164 HG23 0.21 -0.01 -0.19 -0.04 0.93 0.90 1qjiA1 ILE 164 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 1qjiA1 VAL 165 H 0.03 0.58 0.22 -0.55 8.24 8.52 1qjiA1 VAL 165 HA -0.03 0.21 1.00 -0.75 4.13 4.55 1qjiA1 VAL 165 HB -0.00 -0.06 0.06 -0.04 2.12 2.08 1qjiA1 VAL 165 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 1qjiA1 VAL 165 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.60 1qjiA1 PRO 166 HA 0.16 0.17 0.69 -0.51 4.44 4.95 1qjiA1 PRO 166 HB2 -0.42 0.07 0.05 -0.04 2.28 1.94 1qjiA1 PRO 166 HB3 -0.43 -0.04 0.07 -0.04 2.02 1.57 1qjiA1 PRO 166 HG2 -0.13 0.10 0.13 -0.04 2.03 2.08 1qjiA1 PRO 166 HG3 -0.19 -0.00 -0.01 -0.04 2.03 1.79 1qjiA1 PRO 166 HD2 -0.07 0.11 0.27 -0.04 3.68 3.95 1qjiA1 PRO 166 HD3 -0.05 0.09 0.06 -0.04 3.65 3.71 1qjiA1 LEU 167 H 0.14 0.72 0.34 -0.55 8.37 9.03 1qjiA1 LEU 167 HA -0.00 0.11 0.60 -0.75 4.35 4.30 1qjiA1 LEU 167 HB2 0.02 0.07 0.02 -0.04 1.64 1.71 1qjiA1 LEU 167 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1qjiA1 LEU 167 HG 0.04 -0.02 -0.39 -0.04 1.64 1.23 1qjiA1 LEU 167 HD13 -0.02 0.01 -0.32 -0.04 0.93 0.56 1qjiA1 LEU 167 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 1qjiA1 GLN 168 H 0.02 0.02 -0.07 -0.55 8.47 7.89 1qjiA1 GLN 168 HE21 -0.07 0.07 0.00 -0.04 6.97 6.93 1qjiA1 GLN 168 HE22 0.15 -0.03 -0.00 -0.04 7.69 7.77 1qjiA1 GLN 168 HA -0.01 0.14 0.69 -0.75 4.36 4.42 1qjiA1 GLN 168 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1qjiA1 GLN 168 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1qjiA1 GLN 168 HG2 0.04 0.04 0.01 -0.04 2.40 2.44 1qjiA1 GLN 168 HG3 0.14 0.02 0.01 -0.04 2.39 2.51 1qjiA1 ASN 169 H -0.02 0.10 0.14 -0.55 8.53 8.20 1qjiA1 ASN 169 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 1qjiA1 ASN 169 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 1qjiA1 ASN 169 HA -0.05 0.14 0.53 -0.75 4.76 4.62 1qjiA1 ASN 169 HB2 -0.02 0.05 0.10 -0.04 2.88 2.97 1qjiA1 ASN 169 HB3 -0.02 -0.00 0.10 -0.04 2.79 2.83 1qjiA1 GLY 170 H -0.05 0.16 0.17 -0.55 8.43 8.17 1qjiA1 GLY 170 HA2 -0.03 0.02 0.30 -0.51 4.01 3.80 1qjiA1 GLY 170 HA3 -0.02 0.07 0.35 -0.51 4.01 3.90 1qjiA1 ILE 171 H -0.12 0.19 -0.17 -0.55 8.25 7.61 1qjiA1 ILE 171 HA -0.04 0.13 0.69 -0.75 4.18 4.20 1qjiA1 ILE 171 HB -0.40 0.07 -0.00 -0.04 1.89 1.52 1qjiA1 ILE 171 HG12 -0.30 0.13 -0.39 -0.04 1.49 0.89 1qjiA1 ILE 171 HG13 -1.06 -0.07 -0.09 -0.04 1.21 -0.05 1qjiA1 ILE 171 HG23 -0.66 -0.03 -0.18 -0.04 0.93 0.02 1qjiA1 ILE 171 HD13 -0.22 0.01 -0.16 -0.04 0.88 0.47 1qjiA1 ASP 172 H 0.22 0.18 0.03 -0.55 8.40 8.28 1qjiA1 ASP 172 HA -0.04 0.19 0.92 -0.75 4.63 4.94 1qjiA1 ASP 172 HB2 0.00 0.04 -0.16 -0.04 2.71 2.54 1qjiA1 ASP 172 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1qjiA1 LEU 173 H -0.06 0.19 0.04 -0.55 8.37 7.98 1qjiA1 LEU 173 HA 0.10 0.13 0.53 -0.75 4.35 4.35 1qjiA1 LEU 173 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 1qjiA1 LEU 173 HB3 0.06 0.16 -0.03 -0.04 1.64 1.79 1qjiA1 LEU 173 HG -0.08 -0.06 -0.07 -0.04 1.64 1.39 1qjiA1 LEU 173 HD13 0.18 0.04 -0.20 -0.04 0.93 0.91 1qjiA1 LEU 173 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.71 1qjiA1 THR 174 H 0.07 0.35 0.23 -0.55 8.28 8.39 1qjiA1 THR 174 HA -0.07 0.05 0.88 -0.75 4.39 4.49 1qjiA1 THR 174 HB -0.12 -0.05 0.07 -0.04 4.32 4.18 1qjiA1 THR 174 HG23 -0.05 0.06 -0.18 -0.04 1.22 1.00 1qjiA1 ASP 175 H -0.24 0.09 0.13 -0.55 8.40 7.84 1qjiA1 ASP 175 HA -0.12 0.22 0.61 -0.75 4.63 4.59 1qjiA1 ASP 175 HB2 -0.93 -0.00 0.10 -0.04 2.71 1.85 1qjiA1 ASP 175 HB3 -0.43 0.02 0.09 -0.04 2.70 2.34 1qjiA1 PRO 176 HA -0.02 0.15 0.39 -0.51 4.44 4.45 1qjiA1 PRO 176 HB2 -0.11 -0.12 0.05 -0.04 2.28 2.06 1qjiA1 PRO 176 HB3 -0.04 0.21 0.08 -0.04 2.02 2.23 1qjiA1 PRO 176 HG2 -0.44 -0.00 0.06 -0.04 2.03 1.61 1qjiA1 PRO 176 HG3 0.03 0.34 0.09 -0.04 2.03 2.45 1qjiA1 PRO 176 HD2 -0.14 -0.01 0.22 -0.04 3.68 3.71 1qjiA1 PRO 176 HD3 -0.02 0.18 0.30 -0.04 3.65 4.06 1qjiA1 TYR 177 H -0.13 0.12 -0.26 -0.55 8.29 7.47 1qjiA1 TYR 177 HA 0.00 -0.09 0.20 -0.75 4.56 3.92 1qjiA1 TYR 177 HB2 -0.53 0.01 0.05 -0.04 3.06 2.55 1qjiA1 TYR 177 HB3 -0.01 0.03 0.05 -0.04 2.98 3.01 1qjiA1 TYR 177 HD2 -0.20 0.03 -0.15 -0.04 7.15 6.79 1qjiA1 TYR 177 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.73 1qjiA1 ASP 178 H -0.41 0.48 -0.63 -0.55 8.40 7.30 1qjiA1 ASP 178 HA -0.08 0.11 0.61 -0.75 4.63 4.51 1qjiA1 ASP 178 HB2 -0.32 0.09 0.05 -0.04 2.71 2.49 1qjiA1 ASP 178 HB3 -0.14 0.00 -0.04 -0.04 2.70 2.49 1qjiA1 LYS 179 H -0.08 0.41 -0.11 -0.55 8.42 8.09 1qjiA1 LYS 179 HA -0.07 0.05 0.69 -0.75 4.32 4.25 1qjiA1 LYS 179 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 1qjiA1 LYS 179 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1qjiA1 LYS 179 HG2 -0.03 0.05 -0.09 -0.04 1.46 1.35 1qjiA1 LYS 179 HG3 0.03 0.05 -0.07 -0.04 1.46 1.44 1qjiA1 LYS 179 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.56 1qjiA1 LYS 179 HD3 -0.08 -0.05 -0.20 -0.04 1.68 1.31 1qjiA1 LYS 179 HE2 0.12 0.19 -0.04 -0.04 2.99 3.22 1qjiA1 LYS 179 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1qjiA1 ALA 180 H -0.07 0.12 0.18 -0.55 8.40 8.08 1qjiA1 ALA 180 HA -0.18 0.10 0.57 -0.75 4.34 4.07 1qjiA1 ALA 180 HB3 -0.26 0.01 0.09 -0.04 1.41 1.21 1qjiA1 HIS 181 H 0.01 0.13 0.03 -0.55 8.41 8.03 1qjiA1 HIS 181 HA 0.15 0.17 0.67 -0.75 4.63 4.86 1qjiA1 HIS 181 HB2 0.03 -0.01 -0.12 -0.04 3.26 3.12 1qjiA1 HIS 181 HB3 0.05 0.03 0.09 -0.04 3.20 3.32 1qjiA1 HIS 181 HD2 -0.00 -0.04 -0.12 -0.04 6.97 6.76 1qjiA1 HIS 181 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 1qjiA1 MET 182 H 0.13 0.16 0.11 -0.55 8.47 8.32 1qjiA1 MET 182 HA 0.04 0.05 0.62 -0.75 4.52 4.48 1qjiA1 MET 182 HB2 -0.02 -0.09 0.11 -0.04 2.15 2.11 1qjiA1 MET 182 HB3 0.00 0.05 0.06 -0.04 2.03 2.10 1qjiA1 MET 182 HG2 0.03 -0.03 0.01 -0.04 2.63 2.60 1qjiA1 MET 182 HG3 -0.02 0.11 -0.16 -0.04 2.56 2.46 1qjiA1 MET 182 HE3 -0.10 -0.02 -0.20 -0.04 2.10 1.74 1qjiA1 LEU 183 H 0.02 0.01 0.17 -0.55 8.37 8.02 1qjiA1 LEU 183 HA 0.04 0.24 0.53 -0.75 4.35 4.40 1qjiA1 LEU 183 HB2 0.01 -0.09 0.06 -0.04 1.64 1.58 1qjiA1 LEU 183 HB3 0.02 -0.10 0.13 -0.04 1.64 1.66 1qjiA1 LEU 183 HG 0.06 0.12 -0.09 -0.04 1.64 1.69 1qjiA1 LEU 183 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1qjiA1 LEU 183 HD23 0.08 0.04 -0.05 -0.04 0.89 0.91 1qjiA1 GLN 184 H 0.01 0.19 0.17 -0.55 8.47 8.30 1qjiA1 GLN 184 HE21 -0.00 -0.11 0.06 -0.04 6.97 6.88 1qjiA1 GLN 184 HE22 -0.01 0.13 0.06 -0.04 7.69 7.83 1qjiA1 GLN 184 HA -0.01 0.21 0.54 -0.75 4.36 4.34 1qjiA1 GLN 184 HB2 0.00 0.07 0.15 -0.04 2.15 2.33 1qjiA1 GLN 184 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 1qjiA1 GLN 184 HG2 0.00 0.04 0.00 -0.04 2.40 2.41 1qjiA1 GLN 184 HG3 0.00 -0.03 -0.15 -0.04 2.39 2.17 1qjiA1 THR 185 H 0.00 0.08 -0.09 -0.55 8.28 7.72 1qjiA1 THR 185 HA -0.01 0.15 0.37 -0.75 4.39 4.15 1qjiA1 THR 185 HB -0.01 0.08 0.04 -0.04 4.32 4.39 1qjiA1 THR 185 HG23 0.00 0.02 0.01 -0.04 1.22 1.22 1qjiA1 ASP 186 H -0.03 0.14 -0.79 -0.55 8.40 7.17 1qjiA1 ASP 186 HA -0.15 0.15 0.58 -0.75 4.63 4.45 1qjiA1 ASP 186 HB2 -0.06 0.21 0.09 -0.04 2.71 2.91 1qjiA1 ASP 186 HB3 -0.14 0.10 -0.01 -0.04 2.70 2.61 1qjiA1 ALA 187 H -0.05 0.32 -0.09 -0.55 8.40 8.04 1qjiA1 ALA 187 HA -0.07 0.06 0.36 -0.75 4.34 3.94 1qjiA1 ALA 187 HB3 -0.02 0.11 0.15 -0.04 1.41 1.60 1qjiA1 ASN 188 H -0.02 0.48 -0.10 -0.55 8.53 8.34 1qjiA1 ASN 188 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 1qjiA1 ASN 188 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 1qjiA1 ASN 188 HA 0.02 0.07 0.29 -0.75 4.76 4.39 1qjiA1 ASN 188 HB2 0.01 -0.08 0.07 -0.04 2.88 2.83 1qjiA1 ASN 188 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 1qjiA1 GLN 189 H -0.01 0.30 -0.35 -0.55 8.47 7.86 1qjiA1 GLN 189 HE21 -0.07 0.16 0.08 -0.04 6.97 7.10 1qjiA1 GLN 189 HE22 -0.01 -0.07 -0.04 -0.04 7.69 7.53 1qjiA1 GLN 189 HA 0.14 0.22 0.50 -0.75 4.36 4.46 1qjiA1 GLN 189 HB2 -0.12 0.07 0.13 -0.04 2.15 2.19 1qjiA1 GLN 189 HB3 0.36 -0.02 -0.03 -0.04 2.02 2.29 1qjiA1 GLN 189 HG2 0.15 -0.07 0.03 -0.04 2.40 2.47 1qjiA1 GLN 189 HG3 0.04 0.13 0.11 -0.04 2.39 2.63 1qjiA1 ILE 190 H -0.09 0.45 -0.29 -0.55 8.25 7.77 1qjiA1 ILE 190 HA 0.39 0.04 0.47 -0.75 4.18 4.33 1qjiA1 ILE 190 HB -0.05 0.19 0.19 -0.04 1.89 2.18 1qjiA1 ILE 190 HG12 -0.24 -0.02 -0.01 -0.04 1.49 1.19 1qjiA1 ILE 190 HG13 -0.47 0.15 0.06 -0.04 1.21 0.91 1qjiA1 ILE 190 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 1qjiA1 ILE 190 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 1qjiA1 ASN 191 H 0.05 0.64 0.01 -0.55 8.53 8.68 1qjiA1 ASN 191 HD21 0.02 -0.08 -0.02 -0.04 7.03 6.90 1qjiA1 ASN 191 HD22 0.00 0.33 0.18 -0.04 7.74 8.20 1qjiA1 ASN 191 HA 0.10 -0.02 0.39 -0.75 4.76 4.48 1qjiA1 ASN 191 HB2 0.05 0.08 0.11 -0.04 2.88 3.08 1qjiA1 ASN 191 HB3 0.05 -0.03 0.01 -0.04 2.79 2.78 1qjiA1 ASN 192 H 0.12 0.51 -0.33 -0.55 8.53 8.29 1qjiA1 ASN 192 HD21 0.08 0.51 0.03 -0.04 7.03 7.61 1qjiA1 ASN 192 HD22 0.05 -0.13 -0.10 -0.04 7.74 7.52 1qjiA1 ASN 192 HA 0.08 -0.01 0.41 -0.75 4.76 4.49 1qjiA1 ASN 192 HB2 0.14 0.15 0.20 -0.04 2.88 3.33 1qjiA1 ASN 192 HB3 0.09 -0.13 -0.08 -0.04 2.79 2.63 1qjiA1 LEU 193 H 0.24 0.57 -0.12 -0.55 8.37 8.52 1qjiA1 LEU 193 HA 0.05 -0.01 0.48 -0.75 4.35 4.13 1qjiA1 LEU 193 HB2 0.24 0.05 0.15 -0.04 1.64 2.04 1qjiA1 LEU 193 HB3 0.46 0.08 0.20 -0.04 1.64 2.34 1qjiA1 LEU 193 HG -0.17 -0.04 -0.11 -0.04 1.64 1.27 1qjiA1 LEU 193 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.79 1qjiA1 LEU 193 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 1qjiA1 TYR 194 H 0.39 0.63 -0.13 -0.55 8.29 8.64 1qjiA1 TYR 194 HA 0.05 0.07 0.53 -0.75 4.56 4.46 1qjiA1 TYR 194 HB2 0.06 0.14 0.06 -0.04 3.06 3.28 1qjiA1 TYR 194 HB3 0.05 -0.11 0.08 -0.04 2.98 2.95 1qjiA1 TYR 194 HD2 0.10 0.01 -0.00 -0.04 7.15 7.23 1qjiA1 TYR 194 HE2 0.18 0.15 0.05 -0.04 6.85 7.19 1qjiA1 THR 195 H 0.09 0.41 -0.66 -0.55 8.28 7.56 1qjiA1 THR 195 HA 0.08 0.09 0.24 -0.75 4.39 4.04 1qjiA1 THR 195 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 1qjiA1 THR 195 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1qjiA1 ASN 196 H 0.01 0.20 -0.15 -0.55 8.53 8.05 1qjiA1 ASN 196 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 1qjiA1 ASN 196 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1qjiA1 ASN 196 HA 0.02 0.07 0.56 -0.75 4.76 4.65 1qjiA1 ASN 196 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.92 1qjiA1 ASN 196 HB3 -0.01 0.02 0.03 -0.04 2.79 2.80 1qjiA1 GLU 197 H 0.00 0.09 -0.10 -0.55 8.60 8.04 1qjiA1 GLU 197 HA 0.04 0.01 0.39 -0.75 4.29 3.97 1qjiA1 GLU 197 HB2 0.12 0.07 0.09 -0.04 2.09 2.34 1qjiA1 GLU 197 HB3 0.20 -0.07 -0.00 -0.04 1.99 2.08 1qjiA1 GLU 197 HG2 -0.10 -0.04 0.06 -0.04 2.34 2.21 1qjiA1 GLU 197 HG3 -0.13 0.10 -0.02 -0.04 2.34 2.25 1qjiA1 CYS 198 H 0.12 0.68 -0.28 -0.55 8.50 8.47 1qjiA1 CYS 198 HA 0.07 0.23 0.70 -0.75 4.58 4.82 1qjiA1 CYS 198 HB2 0.10 0.04 -0.08 -0.04 2.97 2.98 1qjiA1 CYS 198 HB3 0.05 -0.01 0.04 -0.04 2.97 3.01 1qjiA1 SER 199 H 0.05 0.30 -0.58 -0.55 8.46 7.68 1qjiA1 SER 199 HA 0.03 -0.03 0.41 -0.75 4.49 4.14 1qjiA1 SER 199 HB2 0.02 0.14 0.05 -0.04 3.95 4.12 1qjiA1 SER 199 HB3 0.02 -0.10 0.17 -0.04 3.93 3.98 1qjiA1 LEU 200 H 0.04 0.66 0.04 -0.55 8.37 8.56 1qjiA1 LEU 200 HA 0.03 0.17 0.55 -0.75 4.35 4.34 1qjiA1 LEU 200 HB2 0.05 0.05 0.01 -0.04 1.64 1.71 1qjiA1 LEU 200 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1qjiA1 LEU 200 HG 0.03 -0.02 -0.03 -0.04 1.64 1.57 1qjiA1 LEU 200 HD13 0.04 0.02 -0.36 -0.04 0.93 0.59 1qjiA1 LEU 200 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82