============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 3 0.900 19.888 20.110 1.005 -99.200 -91.000 PHE 7 1.000 0.792 24.161 0.697 -99.200 -91.000 PHE 27 1.000 3.550 13.281 3.044 -99.200 -91.000 PHE 39 1.000 -5.361 22.380 13.123 -99.200 -91.000 HIS 50 0.900 -4.300 26.319 -3.108 -99.200 -91.000 TYR 51 0.840 -8.566 25.912 -4.441 -99.200 -91.000 HIS 54 0.900 -8.730 25.558 -11.162 -99.200 -91.000 PHE 59 1.000 -14.001 23.979 -11.375 -99.200 -91.000 PHE 60 1.000 -12.525 31.208 -7.431 -99.200 -91.000 PHE 66 1.000 -13.340 20.352 1.067 -99.200 -91.000 PHE 73 1.000 0.171 19.763 10.204 -99.200 -91.000 TRP 77 1.040 5.973 16.888 4.466 -99.200 -91.000 TRP6 77 1.020 6.771 15.540 6.236 -99.200 -91.000 TYR 107 0.840 -5.580 6.893 5.315 -99.200 -91.000 HIS 117 0.900 -2.429 21.110 -3.495 -99.200 -91.000 HIS 121 0.900 5.037 15.266 -10.871 -99.200 -91.000 PHE 134 1.000 -1.567 27.581 1.482 -99.200 -91.000 PHE 135 1.000 4.165 26.739 5.777 -99.200 -91.000 TRP 143 1.040 15.024 20.315 10.336 -99.200 -91.000 TRP6 143 1.020 14.699 18.120 11.165 -99.200 -91.000 TRP 150 1.040 23.242 5.781 7.667 -99.200 -91.000 TRP6 150 1.020 24.675 4.065 6.889 -99.200 -91.000 TYR 152 0.840 18.440 12.290 0.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zuaA1 SER 2 HA -0.05 0.03 0.24 -0.75 4.49 3.96 2zuaA1 SER 2 HB2 -0.08 0.02 0.26 -0.04 3.95 4.11 2zuaA1 SER 2 HB3 -0.09 0.04 0.17 -0.04 3.93 4.01 2zuaA1 GLU 3 H -0.23 0.05 0.09 -0.55 8.60 7.96 2zuaA1 GLU 3 HA -0.64 -0.07 0.33 -0.75 4.29 3.16 2zuaA1 GLU 3 HB2 -0.49 -0.01 -0.06 -0.04 2.09 1.48 2zuaA1 GLU 3 HB3 -0.64 0.15 0.15 -0.04 1.99 1.61 2zuaA1 GLU 3 HG2 -0.86 0.05 -0.02 -0.04 2.34 1.47 2zuaA1 GLU 3 HG3 -1.74 -0.05 0.07 -0.04 2.34 0.58 2zuaA1 HIS 4 H -0.14 0.59 -0.56 -0.55 8.41 7.76 2zuaA1 HIS 4 HA -0.08 0.23 0.78 -0.75 4.63 4.81 2zuaA1 HIS 4 HB2 -0.06 0.03 0.02 -0.04 3.26 3.22 2zuaA1 HIS 4 HB3 -0.06 0.01 0.10 -0.04 3.20 3.21 2zuaA1 HIS 4 HD2 -0.08 0.05 0.00 -0.04 6.97 6.90 2zuaA1 HIS 4 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.58 2zuaA1 GLU 5 H -0.04 -0.12 -0.34 -0.55 8.60 7.56 2zuaA1 GLU 5 HA 0.02 0.05 0.47 -0.75 4.29 4.07 2zuaA1 GLU 5 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2zuaA1 GLU 5 HB3 -0.01 0.08 0.11 -0.04 1.99 2.12 2zuaA1 GLU 5 HG2 0.02 -0.05 -0.23 -0.04 2.34 2.03 2zuaA1 GLU 5 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 2zuaA1 ARG 6 H 0.03 0.11 0.23 -0.55 8.46 8.27 2zuaA1 ARG 6 HA 0.04 0.46 1.07 -0.75 4.34 5.16 2zuaA1 ARG 6 HB2 0.02 -0.08 -0.02 -0.04 1.90 1.78 2zuaA1 ARG 6 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 2zuaA1 ARG 6 HG2 0.01 0.11 -0.27 -0.04 1.67 1.49 2zuaA1 ARG 6 HG3 0.02 0.03 -0.10 -0.04 1.67 1.58 2zuaA1 ARG 6 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2zuaA1 ARG 6 HD3 -0.03 -0.03 -0.13 -0.04 3.22 2.99 2zuaA1 THR 7 H 0.05 0.50 0.31 -0.55 8.28 8.59 2zuaA1 THR 7 HA 0.08 0.05 0.83 -0.75 4.39 4.59 2zuaA1 THR 7 HB 0.03 -0.12 -0.38 -0.04 4.32 3.82 2zuaA1 THR 7 HG23 -0.01 0.06 -0.23 -0.04 1.22 0.99 2zuaA1 PHE 8 H 0.20 0.05 0.20 -0.55 8.34 8.23 2zuaA1 PHE 8 HA -0.01 0.34 0.97 -0.75 4.62 5.16 2zuaA1 PHE 8 HB2 0.04 0.03 -0.04 -0.04 3.15 3.14 2zuaA1 PHE 8 HB3 0.06 -0.13 0.09 -0.04 3.06 3.04 2zuaA1 PHE 8 HD2 0.09 -0.02 -0.11 -0.04 7.28 7.20 2zuaA1 PHE 8 HE2 -0.42 -0.03 -0.13 -0.04 7.38 6.76 2zuaA1 PHE 8 HZ -1.65 -0.01 -0.13 -0.04 7.32 5.49 2zuaA1 VAL 9 H -0.48 0.67 0.31 -0.55 8.24 8.19 2zuaA1 VAL 9 HA -0.37 0.33 1.03 -0.75 4.13 4.37 2zuaA1 VAL 9 HB 0.02 -0.05 -0.08 -0.04 2.12 1.97 2zuaA1 VAL 9 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2zuaA1 VAL 9 HG23 -0.20 0.00 -0.34 -0.04 0.95 0.38 2zuaA1 MET 10 H -0.22 0.59 0.33 -0.55 8.47 8.61 2zuaA1 MET 10 HA -0.14 0.29 0.81 -0.75 4.52 4.73 2zuaA1 MET 10 HB2 -0.11 0.07 -0.15 -0.04 2.15 1.92 2zuaA1 MET 10 HB3 -0.48 -0.02 -0.04 -0.04 2.03 1.44 2zuaA1 MET 10 HG2 -0.29 -0.03 -0.14 -0.04 2.63 2.13 2zuaA1 MET 10 HG3 -0.02 -0.12 -0.05 -0.04 2.56 2.33 2zuaA1 MET 10 HE3 -0.08 -0.01 -0.10 -0.04 2.10 1.87 2zuaA1 VAL 11 H 0.14 0.51 0.26 -0.55 8.24 8.61 2zuaA1 VAL 11 HA 0.11 0.14 0.89 -0.75 4.13 4.51 2zuaA1 VAL 11 HB 0.23 -0.12 0.19 -0.04 2.12 2.37 2zuaA1 VAL 11 HG13 0.09 0.03 -0.17 -0.04 0.97 0.88 2zuaA1 VAL 11 HG23 0.27 0.02 0.03 -0.04 0.95 1.23 2zuaA1 LYS 12 H 0.10 0.46 0.22 -0.55 8.42 8.64 2zuaA1 LYS 12 HA 0.02 0.14 0.34 -0.75 4.32 4.07 2zuaA1 LYS 12 HB2 0.19 -0.15 -0.19 -0.04 1.87 1.68 2zuaA1 LYS 12 HB3 0.10 0.05 0.02 -0.04 1.79 1.93 2zuaA1 LYS 12 HG2 0.14 0.04 -0.15 -0.04 1.46 1.45 2zuaA1 LYS 12 HG3 0.17 -0.04 -0.33 -0.04 1.46 1.22 2zuaA1 LYS 12 HD2 0.34 -0.12 -0.22 -0.04 1.69 1.64 2zuaA1 LYS 12 HD3 0.35 0.05 -0.10 -0.04 1.68 1.95 2zuaA1 LYS 12 HE2 0.31 -0.03 -0.17 -0.04 2.99 3.05 2zuaA1 LYS 12 HE3 0.25 0.17 -0.59 -0.04 2.99 2.79 2zuaA1 PRO 13 HA -0.02 0.33 0.35 -0.51 4.44 4.59 2zuaA1 PRO 13 HB2 -0.26 -0.02 -0.03 -0.04 2.28 1.92 2zuaA1 PRO 13 HB3 -0.12 -0.00 -0.05 -0.04 2.02 1.81 2zuaA1 PRO 13 HG2 -0.47 0.16 0.09 -0.04 2.03 1.77 2zuaA1 PRO 13 HG3 -0.18 0.28 -0.04 -0.04 2.03 2.04 2zuaA1 PRO 13 HD2 -0.62 0.02 0.11 -0.04 3.68 3.14 2zuaA1 PRO 13 HD3 -0.17 0.09 0.19 -0.04 3.65 3.72 2zuaA1 ASP 14 H 0.21 0.06 -0.29 -0.55 8.40 7.84 2zuaA1 ASP 14 HA 0.16 0.13 0.49 -0.75 4.63 4.66 2zuaA1 ASP 14 HB2 0.14 0.08 0.03 -0.04 2.71 2.93 2zuaA1 ASP 14 HB3 0.33 0.04 0.07 -0.04 2.70 3.10 2zuaA1 GLY 15 H 0.12 0.08 -0.11 -0.55 8.43 7.97 2zuaA1 GLY 15 HA2 0.03 0.07 0.28 -0.51 4.01 3.87 2zuaA1 GLY 15 HA3 0.05 0.13 0.27 -0.51 4.01 3.95 2zuaA1 VAL 16 H 0.08 0.52 -0.35 -0.55 8.24 7.94 2zuaA1 VAL 16 HA 0.09 -0.12 0.48 -0.75 4.13 3.83 2zuaA1 VAL 16 HB 0.08 0.18 0.07 -0.04 2.12 2.41 2zuaA1 VAL 16 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 2zuaA1 VAL 16 HG23 0.15 0.01 -0.19 -0.04 0.95 0.88 2zuaA1 GLN 17 H 0.07 0.59 -0.09 -0.55 8.47 8.49 2zuaA1 GLN 17 HA 0.06 0.00 0.43 -0.75 4.36 4.09 2zuaA1 GLN 17 HB2 0.07 0.11 0.27 -0.04 2.15 2.56 2zuaA1 GLN 17 HB3 0.05 -0.06 0.03 -0.04 2.02 2.00 2zuaA1 GLN 17 HG2 0.06 0.05 0.10 -0.04 2.40 2.57 2zuaA1 GLN 17 HG3 0.06 -0.05 0.03 -0.04 2.39 2.40 2zuaA1 GLN 17 HE21 0.04 -0.04 0.04 -0.04 6.97 6.98 2zuaA1 GLN 17 HE22 0.04 0.04 0.04 -0.04 7.69 7.78 2zuaA1 ARG 18 H 0.04 0.50 -0.19 -0.55 8.46 8.26 2zuaA1 ARG 18 HA 0.02 0.09 0.45 -0.75 4.34 4.15 2zuaA1 ARG 18 HB2 0.02 0.01 0.01 -0.04 1.90 1.89 2zuaA1 ARG 18 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 2zuaA1 ARG 18 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.65 2zuaA1 ARG 18 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 2zuaA1 ARG 18 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 2zuaA1 ARG 18 HD3 0.06 -0.05 -0.12 -0.04 3.22 3.07 2zuaA1 GLY 19 H 0.01 0.35 -0.57 -0.55 8.43 7.68 2zuaA1 GLY 19 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2zuaA1 GLY 19 HA3 -0.02 0.06 0.30 -0.51 4.01 3.85 2zuaA1 LEU 20 H -0.04 0.41 0.10 -0.55 8.37 8.29 2zuaA1 LEU 20 HA -0.17 0.17 0.80 -0.75 4.35 4.39 2zuaA1 LEU 20 HB2 -0.12 0.09 -0.00 -0.04 1.64 1.58 2zuaA1 LEU 20 HB3 -0.36 -0.06 0.07 -0.04 1.64 1.24 2zuaA1 LEU 20 HG -0.11 0.08 -0.42 -0.04 1.64 1.16 2zuaA1 LEU 20 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.69 2zuaA1 LEU 20 HD23 -0.49 0.02 -0.07 -0.04 0.89 0.31 2zuaA1 ILE 21 H -0.05 0.16 -0.05 -0.55 8.25 7.76 2zuaA1 ILE 21 HA 0.02 0.10 0.35 -0.75 4.18 3.89 2zuaA1 ILE 21 HB -0.12 -0.01 0.09 -0.04 1.89 1.80 2zuaA1 ILE 21 HG12 0.09 0.01 -0.01 -0.04 1.49 1.54 2zuaA1 ILE 21 HG13 0.02 -0.04 0.03 -0.04 1.21 1.18 2zuaA1 ILE 21 HG23 -0.34 0.01 -0.09 -0.04 0.93 0.47 2zuaA1 ILE 21 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 2zuaA1 GLY 22 H -0.07 0.16 -0.10 -0.55 8.43 7.87 2zuaA1 GLY 22 HA2 -0.02 0.07 0.37 -0.51 4.01 3.92 2zuaA1 GLY 22 HA3 -0.04 0.11 0.29 -0.51 4.01 3.86 2zuaA1 ASP 23 H -0.07 0.17 -0.13 -0.55 8.40 7.83 2zuaA1 ASP 23 HA -0.03 0.02 0.34 -0.75 4.63 4.21 2zuaA1 ASP 23 HB2 -0.26 0.13 -0.02 -0.04 2.71 2.52 2zuaA1 ASP 23 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2zuaA1 ILE 24 H -0.08 0.26 -0.77 -0.55 8.25 7.12 2zuaA1 ILE 24 HA -0.23 0.08 0.52 -0.75 4.18 3.79 2zuaA1 ILE 24 HB 0.00 0.12 0.15 -0.04 1.89 2.12 2zuaA1 ILE 24 HG12 -0.13 -0.04 -0.04 -0.04 1.49 1.24 2zuaA1 ILE 24 HG13 -0.22 0.02 -0.09 -0.04 1.21 0.89 2zuaA1 ILE 24 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.75 2zuaA1 ILE 24 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 2zuaA1 VAL 25 H 0.07 0.57 0.14 -0.55 8.24 8.48 2zuaA1 VAL 25 HA 0.46 0.00 0.36 -0.75 4.13 4.20 2zuaA1 VAL 25 HB 0.17 0.04 0.16 -0.04 2.12 2.45 2zuaA1 VAL 25 HG13 0.54 -0.02 -0.05 -0.04 0.97 1.39 2zuaA1 VAL 25 HG23 0.37 0.07 0.02 -0.04 0.95 1.37 2zuaA1 SER 26 H 0.02 0.76 -0.09 -0.55 8.46 8.62 2zuaA1 SER 26 HA 0.06 -0.03 0.41 -0.75 4.49 4.17 2zuaA1 SER 26 HB2 -0.02 0.10 0.04 -0.04 3.95 4.03 2zuaA1 SER 26 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.85 2zuaA1 ARG 27 H -0.16 0.46 -0.22 -0.55 8.46 7.99 2zuaA1 ARG 27 HA -0.13 -0.02 0.26 -0.75 4.34 3.69 2zuaA1 ARG 27 HB2 -0.48 0.13 0.17 -0.04 1.90 1.67 2zuaA1 ARG 27 HB3 -0.33 -0.04 0.04 -0.04 1.80 1.43 2zuaA1 ARG 27 HG2 -0.10 -0.03 0.05 -0.04 1.67 1.55 2zuaA1 ARG 27 HG3 -0.09 -0.04 0.10 -0.04 1.67 1.60 2zuaA1 ARG 27 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 2zuaA1 ARG 27 HD3 -0.11 -0.04 0.03 -0.04 3.22 3.06 2zuaA1 PHE 28 H -0.39 0.34 -0.48 -0.55 8.34 7.26 2zuaA1 PHE 28 HA -0.41 0.01 0.46 -0.75 4.62 3.94 2zuaA1 PHE 28 HB2 -1.24 0.15 0.10 -0.04 3.15 2.12 2zuaA1 PHE 28 HB3 -2.19 -0.10 -0.11 -0.04 3.06 0.63 2zuaA1 PHE 28 HD2 -0.47 -0.02 -0.12 -0.04 7.28 6.63 2zuaA1 PHE 28 HE2 -0.16 -0.03 -0.13 -0.04 7.38 7.02 2zuaA1 PHE 28 HZ -0.16 -0.01 -0.12 -0.04 7.32 6.98 2zuaA1 GLU 29 H 0.07 0.62 0.14 -0.55 8.60 8.88 2zuaA1 GLU 29 HA 0.26 0.15 0.57 -0.75 4.29 4.52 2zuaA1 GLU 29 HB2 0.13 0.00 0.15 -0.04 2.09 2.34 2zuaA1 GLU 29 HB3 0.18 -0.06 0.01 -0.04 1.99 2.08 2zuaA1 GLU 29 HG2 0.44 -0.05 0.05 -0.04 2.34 2.74 2zuaA1 GLU 29 HG3 0.46 0.18 0.02 -0.04 2.34 2.96 2zuaA1 ASP 30 H 0.02 0.73 0.03 -0.55 8.40 8.64 2zuaA1 ASP 30 HA 0.02 -0.04 0.40 -0.75 4.63 4.26 2zuaA1 ASP 30 HB2 -0.04 0.19 0.01 -0.04 2.71 2.83 2zuaA1 ASP 30 HB3 -0.03 -0.00 -0.15 -0.04 2.70 2.48 2zuaA1 ARG 31 H -0.02 0.31 -0.47 -0.55 8.46 7.73 2zuaA1 ARG 31 HA -0.01 0.02 0.41 -0.75 4.34 4.01 2zuaA1 ARG 31 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 2zuaA1 ARG 31 HB3 -0.00 0.13 0.17 -0.04 1.80 2.06 2zuaA1 ARG 31 HG2 0.01 -0.07 -0.04 -0.04 1.67 1.53 2zuaA1 ARG 31 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 2zuaA1 ARG 31 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.18 2zuaA1 ARG 31 HD3 -0.02 0.04 0.05 -0.04 3.22 3.25 2zuaA1 GLY 32 H 0.05 0.49 -0.46 -0.55 8.43 7.95 2zuaA1 GLY 32 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 2zuaA1 GLY 32 HA3 -0.01 0.07 0.76 -0.51 4.01 4.31 2zuaA1 LEU 33 H 0.05 0.17 -0.20 -0.55 8.37 7.85 2zuaA1 LEU 33 HA 0.16 0.10 0.53 -0.75 4.35 4.38 2zuaA1 LEU 33 HB2 -0.10 0.08 -0.06 -0.04 1.64 1.52 2zuaA1 LEU 33 HB3 0.21 -0.13 -0.13 -0.04 1.64 1.55 2zuaA1 LEU 33 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 2zuaA1 LEU 33 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.58 2zuaA1 LEU 33 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 2zuaA1 LYS 34 H 0.28 0.36 0.30 -0.55 8.42 8.80 2zuaA1 LYS 34 HA 0.28 0.13 0.80 -0.75 4.32 4.78 2zuaA1 LYS 34 HB2 -0.06 0.05 0.07 -0.04 1.87 1.89 2zuaA1 LYS 34 HB3 -0.03 0.01 0.24 -0.04 1.79 1.97 2zuaA1 LYS 34 HG2 -0.13 0.10 -0.31 -0.04 1.46 1.08 2zuaA1 LYS 34 HG3 -0.38 -0.03 0.01 -0.04 1.46 1.02 2zuaA1 LYS 34 HD2 -1.91 -0.05 -0.12 -0.04 1.69 -0.44 2zuaA1 LYS 34 HD3 -0.58 -0.09 0.04 -0.04 1.68 1.01 2zuaA1 LYS 34 HE2 -0.20 -0.00 0.02 -0.04 2.99 2.77 2zuaA1 LYS 34 HE3 -0.43 0.05 -0.04 -0.04 2.99 2.52 2zuaA1 MET 35 H 0.08 0.16 0.16 -0.55 8.47 8.33 2zuaA1 MET 35 HA -1.21 0.17 0.73 -0.75 4.52 3.45 2zuaA1 MET 35 HB2 -1.25 -0.00 0.09 -0.04 2.15 0.95 2zuaA1 MET 35 HB3 -0.19 -0.02 0.15 -0.04 2.03 1.93 2zuaA1 MET 35 HG2 -0.28 -0.03 -0.31 -0.04 2.63 1.96 2zuaA1 MET 35 HG3 -0.74 0.12 0.10 -0.04 2.56 2.00 2zuaA1 MET 35 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 2zuaA1 VAL 36 H -0.37 0.62 0.46 -0.55 8.24 8.40 2zuaA1 VAL 36 HA 0.17 0.22 0.93 -0.75 4.13 4.69 2zuaA1 VAL 36 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 2zuaA1 VAL 36 HG13 0.10 0.02 -0.21 -0.04 0.97 0.83 2zuaA1 VAL 36 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.60 2zuaA1 GLY 37 H -0.39 0.26 0.35 -0.55 8.43 8.11 2zuaA1 GLY 37 HA2 -0.23 0.26 0.56 -0.51 4.01 4.09 2zuaA1 GLY 37 HA3 -0.71 0.01 0.29 -0.51 4.01 3.09 2zuaA1 GLY 38 H 0.09 0.29 0.05 -0.55 8.43 8.31 2zuaA1 GLY 38 HA2 -0.22 0.22 0.77 -0.51 4.01 4.27 2zuaA1 GLY 38 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 2zuaA1 LYS 39 H -0.27 0.66 0.19 -0.55 8.42 8.44 2zuaA1 LYS 39 HA 0.15 0.13 0.93 -0.75 4.32 4.78 2zuaA1 LYS 39 HB2 0.09 0.02 -0.24 -0.04 1.87 1.70 2zuaA1 LYS 39 HB3 -0.12 -0.02 0.04 -0.04 1.79 1.65 2zuaA1 LYS 39 HG2 -0.07 -0.07 -0.27 -0.04 1.46 1.00 2zuaA1 LYS 39 HG3 0.02 0.07 -0.07 -0.04 1.46 1.43 2zuaA1 LYS 39 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 2zuaA1 LYS 39 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.52 2zuaA1 LYS 39 HE2 -0.83 -0.07 -0.03 -0.04 2.99 2.02 2zuaA1 LYS 39 HE3 -0.30 -0.07 -0.01 -0.04 2.99 2.58 2zuaA1 PHE 40 H 0.40 0.17 0.17 -0.55 8.34 8.52 2zuaA1 PHE 40 HA 0.28 0.18 0.96 -0.75 4.62 5.28 2zuaA1 PHE 40 HB2 0.30 -0.05 0.15 -0.04 3.15 3.51 2zuaA1 PHE 40 HB3 0.13 -0.01 0.20 -0.04 3.06 3.33 2zuaA1 PHE 40 HD2 0.14 -0.06 -0.04 -0.04 7.28 7.28 2zuaA1 PHE 40 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.25 2zuaA1 PHE 40 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 2zuaA1 MET 41 H -0.37 0.62 0.40 -0.55 8.47 8.58 2zuaA1 MET 41 HA -0.10 0.14 0.83 -0.75 4.52 4.64 2zuaA1 MET 41 HB2 -0.08 -0.01 -0.02 -0.04 2.15 2.01 2zuaA1 MET 41 HB3 -0.06 0.04 -0.44 -0.04 2.03 1.53 2zuaA1 MET 41 HG2 -0.05 0.05 -0.06 -0.04 2.63 2.52 2zuaA1 MET 41 HG3 -0.06 -0.08 -0.39 -0.04 2.56 1.99 2zuaA1 MET 41 HE3 -0.12 -0.01 -0.16 -0.04 2.10 1.78 2zuaA1 GLN 42 H -0.09 0.22 0.12 -0.55 8.47 8.18 2zuaA1 GLN 42 HA -0.12 0.17 0.84 -0.75 4.36 4.50 2zuaA1 GLN 42 HB2 -0.08 0.01 -0.02 -0.04 2.15 2.03 2zuaA1 GLN 42 HB3 -0.06 -0.06 0.12 -0.04 2.02 1.98 2zuaA1 GLN 42 HG2 -0.04 -0.09 -0.09 -0.04 2.40 2.15 2zuaA1 GLN 42 HG3 -0.05 0.19 -0.37 -0.04 2.39 2.12 2zuaA1 GLN 42 HE21 -0.05 0.15 -0.17 -0.04 6.97 6.86 2zuaA1 GLN 42 HE22 -0.05 0.04 0.06 -0.04 7.69 7.70 2zuaA1 ILE 43 H -0.06 0.23 0.05 -0.55 8.25 7.93 2zuaA1 ILE 43 HA -0.08 -0.03 0.51 -0.75 4.18 3.82 2zuaA1 ILE 43 HB -0.03 0.05 -0.04 -0.04 1.89 1.84 2zuaA1 ILE 43 HG12 -0.03 -0.01 0.16 -0.04 1.49 1.57 2zuaA1 ILE 43 HG13 0.02 0.13 0.01 -0.04 1.21 1.33 2zuaA1 ILE 43 HG23 -0.07 0.02 -0.09 -0.04 0.93 0.75 2zuaA1 ILE 43 HD13 0.18 -0.02 -0.06 -0.04 0.88 0.93 2zuaA1 ASP 44 H -0.09 0.07 0.21 -0.55 8.40 8.04 2zuaA1 ASP 44 HA -0.04 0.25 0.77 -0.75 4.63 4.86 2zuaA1 ASP 44 HB2 -0.04 -0.09 0.18 -0.04 2.71 2.72 2zuaA1 ASP 44 HB3 -0.05 0.14 0.14 -0.04 2.70 2.90 2zuaA1 GLN 45 H -0.02 0.19 0.12 -0.55 8.47 8.21 2zuaA1 GLN 45 HA -0.01 0.16 0.32 -0.75 4.36 4.07 2zuaA1 GLN 45 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 2zuaA1 GLN 45 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.02 2zuaA1 GLN 45 HG2 0.01 0.01 -0.08 -0.04 2.40 2.31 2zuaA1 GLN 45 HG3 0.01 -0.03 -0.20 -0.04 2.39 2.13 2zuaA1 GLN 45 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 2zuaA1 GLN 45 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 2zuaA1 GLU 46 H -0.02 0.10 -0.10 -0.55 8.60 8.03 2zuaA1 GLU 46 HA 0.00 0.09 0.33 -0.75 4.29 3.96 2zuaA1 GLU 46 HB2 -0.04 0.08 -0.04 -0.04 2.09 2.05 2zuaA1 GLU 46 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 2zuaA1 GLU 46 HG2 -0.05 -0.13 0.03 -0.04 2.34 2.15 2zuaA1 GLU 46 HG3 -0.04 0.10 0.03 -0.04 2.34 2.38 2zuaA1 LEU 47 H -0.08 0.06 -0.19 -0.55 8.37 7.61 2zuaA1 LEU 47 HA -0.15 0.07 0.48 -0.75 4.35 4.00 2zuaA1 LEU 47 HB2 -0.19 -0.01 0.11 -0.04 1.64 1.50 2zuaA1 LEU 47 HB3 -0.17 0.06 0.09 -0.04 1.64 1.58 2zuaA1 LEU 47 HG -0.51 -0.01 -0.21 -0.04 1.64 0.87 2zuaA1 LEU 47 HD13 -0.52 0.01 0.02 -0.04 0.93 0.40 2zuaA1 LEU 47 HD23 -0.54 0.00 -0.00 -0.04 0.89 0.31 2zuaA1 ALA 48 H -0.05 0.54 -0.23 -0.55 8.40 8.12 2zuaA1 ALA 48 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 2zuaA1 ALA 48 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 2zuaA1 GLU 49 H 0.04 0.51 -0.23 -0.55 8.60 8.37 2zuaA1 GLU 49 HA 0.23 0.04 0.43 -0.75 4.29 4.24 2zuaA1 GLU 49 HB2 0.11 0.07 0.04 -0.04 2.09 2.26 2zuaA1 GLU 49 HB3 0.30 -0.04 -0.02 -0.04 1.99 2.19 2zuaA1 GLU 49 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.20 2zuaA1 GLU 49 HG3 0.05 0.29 -0.04 -0.04 2.34 2.60 2zuaA1 GLU 50 H 0.02 0.48 -0.09 -0.55 8.60 8.47 2zuaA1 GLU 50 HA 0.04 0.04 0.62 -0.75 4.29 4.23 2zuaA1 GLU 50 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 2zuaA1 GLU 50 HB3 -0.06 0.05 0.11 -0.04 1.99 2.05 2zuaA1 GLU 50 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2zuaA1 GLU 50 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2zuaA1 HIS 51 H 0.01 0.69 -0.03 -0.55 8.41 8.54 2zuaA1 HIS 51 HA -0.08 -0.02 0.28 -0.75 4.63 4.06 2zuaA1 HIS 51 HB2 -0.12 0.02 0.04 -0.04 3.26 3.15 2zuaA1 HIS 51 HB3 -0.29 0.10 0.05 -0.04 3.20 3.02 2zuaA1 HIS 51 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 2zuaA1 HIS 51 HE1 -0.45 -0.02 -0.10 -0.04 7.75 7.14 2zuaA1 TYR 52 H 0.09 0.41 -0.45 -0.55 8.29 7.78 2zuaA1 TYR 52 HA -0.11 0.12 0.82 -0.75 4.56 4.64 2zuaA1 TYR 52 HB2 0.14 0.15 0.04 -0.04 3.06 3.34 2zuaA1 TYR 52 HB3 0.31 -0.12 0.13 -0.04 2.98 3.25 2zuaA1 TYR 52 HD2 0.04 0.05 -0.07 -0.04 7.15 7.13 2zuaA1 TYR 52 HE2 0.11 0.01 -0.09 -0.04 6.85 6.84 2zuaA1 GLY 53 H 0.06 0.67 -0.41 -0.55 8.43 8.21 2zuaA1 GLY 53 HA2 0.08 0.06 0.35 -0.51 4.01 3.98 2zuaA1 GLY 53 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 2zuaA1 GLU 54 H -0.08 0.15 -0.35 -0.55 8.60 7.77 2zuaA1 GLU 54 HA -0.07 0.08 0.47 -0.75 4.29 4.01 2zuaA1 GLU 54 HB2 -0.10 -0.00 0.09 -0.04 2.09 2.03 2zuaA1 GLU 54 HB3 -0.10 0.00 0.06 -0.04 1.99 1.91 2zuaA1 GLU 54 HG2 -0.25 0.04 -0.01 -0.04 2.34 2.08 2zuaA1 GLU 54 HG3 -0.84 0.03 -0.14 -0.04 2.34 1.36 2zuaA1 HIS 55 H 0.00 0.65 -0.23 -0.55 8.41 8.29 2zuaA1 HIS 55 HA -0.04 0.16 0.84 -0.75 4.63 4.84 2zuaA1 HIS 55 HB2 0.28 0.12 0.06 -0.04 3.26 3.69 2zuaA1 HIS 55 HB3 -0.06 -0.11 0.13 -0.04 3.20 3.12 2zuaA1 HIS 55 HD2 0.25 0.03 -0.01 -0.04 6.97 7.20 2zuaA1 HIS 55 HE1 0.15 -0.01 -0.06 -0.04 7.75 7.79 2zuaA1 GLU 56 H -0.22 0.44 -0.29 -0.55 8.60 7.98 2zuaA1 GLU 56 HA -2.27 0.03 0.18 -0.75 4.29 1.48 2zuaA1 GLU 56 HB2 -0.64 -0.05 0.06 -0.04 2.09 1.42 2zuaA1 GLU 56 HB3 -0.51 0.05 0.10 -0.04 1.99 1.60 2zuaA1 GLU 56 HG2 -0.21 0.01 0.10 -0.04 2.34 2.20 2zuaA1 GLU 56 HG3 -0.22 -0.06 -0.06 -0.04 2.34 1.96 2zuaA1 ASP 57 H -0.22 0.12 -0.26 -0.55 8.40 7.50 2zuaA1 ASP 57 HA -0.18 0.17 0.63 -0.75 4.63 4.50 2zuaA1 ASP 57 HB2 -0.10 0.01 0.03 -0.04 2.71 2.61 2zuaA1 ASP 57 HB3 -0.09 -0.00 0.16 -0.04 2.70 2.73 2zuaA1 LYS 58 H -0.25 0.48 -0.44 -0.55 8.42 7.65 2zuaA1 LYS 58 HA -0.17 0.23 0.88 -0.75 4.32 4.50 2zuaA1 LYS 58 HB2 -0.60 0.12 0.11 -0.04 1.87 1.46 2zuaA1 LYS 58 HB3 -0.67 -0.10 0.06 -0.04 1.79 1.04 2zuaA1 LYS 58 HG2 -0.11 0.04 -0.06 -0.04 1.46 1.29 2zuaA1 LYS 58 HG3 -0.12 -0.08 -0.21 -0.04 1.46 1.01 2zuaA1 LYS 58 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.60 2zuaA1 LYS 58 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2zuaA1 LYS 58 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 2zuaA1 LYS 58 HE3 0.11 0.13 0.07 -0.04 2.99 3.26 2zuaA1 PRO 59 HA -0.03 0.10 0.46 -0.51 4.44 4.46 2zuaA1 PRO 59 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 2zuaA1 PRO 59 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2zuaA1 PRO 59 HG2 0.03 -0.00 0.12 -0.04 2.03 2.14 2zuaA1 PRO 59 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 2zuaA1 PRO 59 HD2 -0.13 0.10 0.29 -0.04 3.68 3.90 2zuaA1 PRO 59 HD3 -0.06 0.22 0.19 -0.04 3.65 3.95 2zuaA1 PHE 60 H -0.40 0.15 -0.16 -0.55 8.34 7.37 2zuaA1 PHE 60 HA 0.00 0.10 0.34 -0.75 4.62 4.31 2zuaA1 PHE 60 HB2 -0.05 -0.02 0.12 -0.04 3.15 3.16 2zuaA1 PHE 60 HB3 -0.03 0.03 0.06 -0.04 3.06 3.07 2zuaA1 PHE 60 HD2 -0.07 -0.02 -0.12 -0.04 7.28 7.03 2zuaA1 PHE 60 HE2 -0.28 0.02 -0.03 -0.04 7.38 7.05 2zuaA1 PHE 60 HZ -0.32 0.02 -0.02 -0.04 7.32 6.96 2zuaA1 PHE 61 H -0.09 0.49 -0.60 -0.55 8.34 7.59 2zuaA1 PHE 61 HA -0.06 -0.00 0.28 -0.75 4.62 4.08 2zuaA1 PHE 61 HB2 -0.18 0.23 0.13 -0.04 3.15 3.29 2zuaA1 PHE 61 HB3 -0.09 0.02 0.11 -0.04 3.06 3.07 2zuaA1 PHE 61 HD2 0.02 -0.03 -0.16 -0.04 7.28 7.07 2zuaA1 PHE 61 HE2 0.08 0.04 -0.18 -0.04 7.38 7.28 2zuaA1 PHE 61 HZ 0.06 0.01 -0.06 -0.04 7.32 7.28 2zuaA1 ASP 62 H 0.10 0.28 -0.05 -0.55 8.40 8.18 2zuaA1 ASP 62 HA -0.17 0.07 0.44 -0.75 4.63 4.21 2zuaA1 ASP 62 HB2 0.04 0.04 0.06 -0.04 2.71 2.80 2zuaA1 ASP 62 HB3 0.01 -0.00 0.03 -0.04 2.70 2.70 2zuaA1 GLY 63 H 0.03 0.20 -0.32 -0.55 8.43 7.79 2zuaA1 GLY 63 HA2 0.02 0.05 0.42 -0.51 4.01 3.99 2zuaA1 GLY 63 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 2zuaA1 LEU 64 H -0.02 0.48 -0.07 -0.55 8.37 8.22 2zuaA1 LEU 64 HA 0.00 0.01 0.45 -0.75 4.35 4.05 2zuaA1 LEU 64 HB2 -0.08 0.12 0.13 -0.04 1.64 1.77 2zuaA1 LEU 64 HB3 -0.48 0.09 0.02 -0.04 1.64 1.23 2zuaA1 LEU 64 HG -0.91 -0.02 -0.01 -0.04 1.64 0.67 2zuaA1 LEU 64 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.80 2zuaA1 LEU 64 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.54 2zuaA1 VAL 65 H -0.23 0.45 -0.19 -0.55 8.24 7.72 2zuaA1 VAL 65 HA 0.04 0.03 0.30 -0.75 4.13 3.75 2zuaA1 VAL 65 HB -0.18 0.06 0.11 -0.04 2.12 2.06 2zuaA1 VAL 65 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 2zuaA1 VAL 65 HG23 -0.55 0.07 -0.10 -0.04 0.95 0.32 2zuaA1 ASP 66 H -0.02 0.61 -0.10 -0.55 8.40 8.34 2zuaA1 ASP 66 HA 0.02 0.01 0.38 -0.75 4.63 4.28 2zuaA1 ASP 66 HB2 0.05 0.09 0.20 -0.04 2.71 3.00 2zuaA1 ASP 66 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.67 2zuaA1 PHE 67 H 0.18 0.56 -0.15 -0.55 8.34 8.38 2zuaA1 PHE 67 HA 0.02 0.03 0.35 -0.75 4.62 4.26 2zuaA1 PHE 67 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2zuaA1 PHE 67 HB3 0.01 0.09 0.18 -0.04 3.06 3.29 2zuaA1 PHE 67 HD2 0.04 0.03 0.01 -0.04 7.28 7.31 2zuaA1 PHE 67 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 2zuaA1 PHE 67 HZ 0.05 -0.24 0.00 -0.04 7.32 7.09 2zuaA1 ILE 68 H 0.09 0.58 -0.04 -0.55 8.25 8.33 2zuaA1 ILE 68 HA -0.41 -0.02 0.42 -0.75 4.18 3.41 2zuaA1 ILE 68 HB 0.29 0.18 0.15 -0.04 1.89 2.47 2zuaA1 ILE 68 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 2zuaA1 ILE 68 HG13 0.37 -0.02 -0.01 -0.04 1.21 1.51 2zuaA1 ILE 68 HG23 0.18 0.01 -0.11 -0.04 0.93 0.97 2zuaA1 ILE 68 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 2zuaA1 THR 69 H -0.03 0.36 -0.50 -0.55 8.28 7.56 2zuaA1 THR 69 HA -0.06 0.15 0.91 -0.75 4.39 4.64 2zuaA1 THR 69 HB -0.02 -0.05 0.10 -0.04 4.32 4.30 2zuaA1 THR 69 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.87 2zuaA1 SER 70 H -0.11 0.40 -0.18 -0.55 8.46 8.03 2zuaA1 SER 70 HA -0.01 -0.00 0.35 -0.75 4.49 4.07 2zuaA1 SER 70 HB2 0.04 -0.11 0.12 -0.04 3.95 3.96 2zuaA1 SER 70 HB3 0.04 0.07 0.13 -0.04 3.93 4.13 2zuaA1 GLY 71 H -0.10 0.29 -0.35 -0.55 8.43 7.72 2zuaA1 GLY 71 HA2 -0.02 0.07 0.47 -0.51 4.01 4.01 2zuaA1 GLY 71 HA3 -0.03 0.00 0.32 -0.51 4.01 3.79 2zuaA1 PRO 72 HA -0.21 0.10 0.66 -0.51 4.44 4.47 2zuaA1 PRO 72 HB2 -0.85 0.04 -0.02 -0.04 2.28 1.40 2zuaA1 PRO 72 HB3 -0.35 -0.03 0.03 -0.04 2.02 1.63 2zuaA1 PRO 72 HG2 0.12 0.00 0.04 -0.04 2.03 2.15 2zuaA1 PRO 72 HG3 0.16 0.02 0.05 -0.04 2.03 2.21 2zuaA1 PRO 72 HD2 0.02 0.10 0.23 -0.04 3.68 3.98 2zuaA1 PRO 72 HD3 -0.01 0.11 0.14 -0.04 3.65 3.86 2zuaA1 VAL 73 H -0.26 0.57 0.47 -0.55 8.24 8.48 2zuaA1 VAL 73 HA -0.02 0.25 0.79 -0.75 4.13 4.40 2zuaA1 VAL 73 HB -0.01 -0.00 0.01 -0.04 2.12 2.08 2zuaA1 VAL 73 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.86 2zuaA1 VAL 73 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 2zuaA1 PHE 74 H 0.17 0.46 0.19 -0.55 8.34 8.61 2zuaA1 PHE 74 HA 0.11 0.18 0.90 -0.75 4.62 5.04 2zuaA1 PHE 74 HB2 0.33 0.03 0.03 -0.04 3.15 3.49 2zuaA1 PHE 74 HB3 0.15 -0.09 0.21 -0.04 3.06 3.29 2zuaA1 PHE 74 HD2 0.27 -0.03 -0.07 -0.04 7.28 7.41 2zuaA1 PHE 74 HE2 0.18 -0.01 -0.14 -0.04 7.38 7.37 2zuaA1 PHE 74 HZ 0.09 0.02 -0.08 -0.04 7.32 7.30 2zuaA1 ALA 75 H -0.14 0.63 0.19 -0.55 8.40 8.52 2zuaA1 ALA 75 HA -0.19 0.11 0.90 -0.75 4.34 4.41 2zuaA1 ALA 75 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 2zuaA1 MET 76 H -0.23 0.66 0.44 -0.55 8.47 8.79 2zuaA1 MET 76 HA -0.21 0.19 0.81 -0.75 4.52 4.55 2zuaA1 MET 76 HB2 0.09 -0.06 -0.04 -0.04 2.15 2.11 2zuaA1 MET 76 HB3 -0.24 0.04 0.06 -0.04 2.03 1.85 2zuaA1 MET 76 HG2 -0.39 0.01 -0.24 -0.04 2.63 1.97 2zuaA1 MET 76 HG3 -0.23 0.00 -0.46 -0.04 2.56 1.83 2zuaA1 MET 76 HE3 0.31 0.01 -0.30 -0.04 2.10 2.08 2zuaA1 VAL 77 H -0.47 0.57 0.34 -0.55 8.24 8.12 2zuaA1 VAL 77 HA -0.11 0.31 0.84 -0.75 4.13 4.42 2zuaA1 VAL 77 HB -0.40 -0.09 -0.02 -0.04 2.12 1.58 2zuaA1 VAL 77 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 2zuaA1 VAL 77 HG23 -0.58 0.00 -0.22 -0.04 0.95 0.10 2zuaA1 TRP 78 H 0.07 0.44 0.30 -0.55 7.97 8.24 2zuaA1 TRP 78 HA -0.07 0.39 1.07 -0.75 4.62 5.26 2zuaA1 TRP 78 HB2 -0.28 -0.05 -0.03 -0.04 3.23 2.83 2zuaA1 TRP 78 HB3 -0.17 -0.00 -0.13 -0.04 3.23 2.88 2zuaA1 TRP 78 HD1 -0.39 -0.02 -0.28 -0.04 7.22 6.50 2zuaA1 TRP 78 HE1 -0.08 0.01 -0.16 -0.04 10.20 9.93 2zuaA1 TRP 78 HE3 0.00 -0.09 -0.82 -0.04 7.59 6.64 2zuaA1 TRP 78 HZ2 0.30 -0.03 -0.04 -0.04 7.44 7.63 2zuaA1 TRP 78 HZ3 0.15 0.22 -0.26 -0.04 7.13 7.19 2zuaA1 TRP 78 HH2 0.20 0.02 -0.02 -0.04 7.19 7.35 2zuaA1 GLU 79 H 0.18 0.55 0.36 -0.55 8.60 9.15 2zuaA1 GLU 79 HA 0.06 0.34 1.15 -0.75 4.29 5.08 2zuaA1 GLU 79 HB2 0.01 -0.05 -0.10 -0.04 2.09 1.90 2zuaA1 GLU 79 HB3 0.00 -0.04 0.14 -0.04 1.99 2.05 2zuaA1 GLU 79 HG2 0.02 0.05 -0.13 -0.04 2.34 2.24 2zuaA1 GLU 79 HG3 0.04 0.21 -0.24 -0.04 2.34 2.31 2zuaA1 GLY 80 H 0.04 0.50 0.15 -0.55 8.43 8.58 2zuaA1 GLY 80 HA2 0.10 0.18 0.28 -0.51 4.01 4.06 2zuaA1 GLY 80 HA3 0.14 0.12 0.46 -0.51 4.01 4.22 2zuaA1 GLN 81 H 0.13 0.23 0.14 -0.55 8.47 8.43 2zuaA1 GLN 81 HA -0.09 -0.25 0.62 -0.75 4.36 3.89 2zuaA1 GLN 81 HB2 -0.12 0.02 0.20 -0.04 2.15 2.21 2zuaA1 GLN 81 HB3 0.20 0.13 0.10 -0.04 2.02 2.42 2zuaA1 GLN 81 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 2zuaA1 GLN 81 HG3 -0.07 -0.07 0.13 -0.04 2.39 2.34 2zuaA1 GLN 81 HE21 0.05 -0.00 0.02 -0.04 6.97 7.00 2zuaA1 GLN 81 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2zuaA1 ASP 82 H -0.02 0.08 0.22 -0.55 8.40 8.14 2zuaA1 ASP 82 HA -0.01 -0.03 0.35 -0.75 4.63 4.18 2zuaA1 ASP 82 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.64 2zuaA1 ASP 82 HB3 -0.01 0.17 0.07 -0.04 2.70 2.89 2zuaA1 ALA 83 H 0.00 0.27 -0.27 -0.55 8.40 7.85 2zuaA1 ALA 83 HA 0.00 0.16 0.05 -0.75 4.34 3.80 2zuaA1 ALA 83 HB3 0.03 0.01 -0.19 -0.04 1.41 1.22 2zuaA1 THR 84 H 0.01 0.05 -0.27 -0.55 8.28 7.52 2zuaA1 THR 84 HA 0.02 0.11 0.16 -0.75 4.39 3.92 2zuaA1 THR 84 HB 0.08 -0.03 0.01 -0.04 4.32 4.33 2zuaA1 THR 84 HG23 0.10 0.00 -0.21 -0.04 1.22 1.07 2zuaA1 ARG 85 H -0.07 0.08 -0.13 -0.55 8.46 7.78 2zuaA1 ARG 85 HA -0.50 0.04 0.48 -0.75 4.34 3.60 2zuaA1 ARG 85 HB2 -0.44 -0.05 0.09 -0.04 1.90 1.45 2zuaA1 ARG 85 HB3 -0.20 0.09 0.08 -0.04 1.80 1.73 2zuaA1 ARG 85 HG2 -0.26 0.06 -0.16 -0.04 1.67 1.27 2zuaA1 ARG 85 HG3 -0.93 -0.02 0.04 -0.04 1.67 0.71 2zuaA1 ARG 85 HD2 -0.16 0.03 -0.02 -0.04 3.22 3.03 2zuaA1 ARG 85 HD3 -0.25 -0.04 -0.00 -0.04 3.22 2.89 2zuaA1 GLN 86 H -0.07 0.46 -0.22 -0.55 8.47 8.10 2zuaA1 GLN 86 HA -0.04 0.03 0.36 -0.75 4.36 3.95 2zuaA1 GLN 86 HB2 -0.02 0.06 0.04 -0.04 2.15 2.20 2zuaA1 GLN 86 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.93 2zuaA1 GLN 86 HG2 -0.03 0.13 0.08 -0.04 2.40 2.54 2zuaA1 GLN 86 HG3 -0.00 0.05 -0.05 -0.04 2.39 2.35 2zuaA1 GLN 86 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.85 2zuaA1 GLN 86 HE22 -0.05 -0.06 -0.04 -0.04 7.69 7.50 2zuaA1 VAL 87 H -0.03 0.61 -0.15 -0.55 8.24 8.13 2zuaA1 VAL 87 HA 0.08 0.05 0.37 -0.75 4.13 3.88 2zuaA1 VAL 87 HB -0.05 0.07 0.07 -0.04 2.12 2.17 2zuaA1 VAL 87 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 2zuaA1 VAL 87 HG23 -0.29 -0.00 -0.08 -0.04 0.95 0.53 2zuaA1 ARG 88 H 0.02 0.37 -0.26 -0.55 8.46 8.03 2zuaA1 ARG 88 HA 0.05 0.06 0.53 -0.75 4.34 4.21 2zuaA1 ARG 88 HB2 0.17 0.04 0.20 -0.04 1.90 2.28 2zuaA1 ARG 88 HB3 0.16 -0.02 0.03 -0.04 1.80 1.92 2zuaA1 ARG 88 HG2 0.06 0.01 0.02 -0.04 1.67 1.72 2zuaA1 ARG 88 HG3 0.04 0.00 -0.11 -0.04 1.67 1.56 2zuaA1 ARG 88 HD2 0.06 0.29 -0.32 -0.04 3.22 3.21 2zuaA1 ARG 88 HD3 0.23 -0.25 0.14 -0.04 3.22 3.30 2zuaA1 THR 89 H -0.01 0.53 -0.13 -0.55 8.28 8.12 2zuaA1 THR 89 HA 0.02 0.03 0.59 -0.75 4.39 4.27 2zuaA1 THR 89 HB -0.02 0.12 0.17 -0.04 4.32 4.55 2zuaA1 THR 89 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 2zuaA1 MET 90 H 0.02 0.52 -0.11 -0.55 8.47 8.35 2zuaA1 MET 90 HA -0.01 0.03 0.27 -0.75 4.52 4.05 2zuaA1 MET 90 HB2 0.08 0.08 0.11 -0.04 2.15 2.38 2zuaA1 MET 90 HB3 -0.05 -0.05 0.02 -0.04 2.03 1.91 2zuaA1 MET 90 HG2 -0.01 -0.04 -0.01 -0.04 2.63 2.53 2zuaA1 MET 90 HG3 0.02 0.36 0.08 -0.04 2.56 2.98 2zuaA1 MET 90 HE3 -0.16 0.04 -0.12 -0.04 2.10 1.82 2zuaA1 MET 91 H 0.04 0.32 -0.38 -0.55 8.47 7.90 2zuaA1 MET 91 HA 0.02 -0.08 0.44 -0.75 4.52 4.15 2zuaA1 MET 91 HB2 0.04 0.13 0.04 -0.04 2.15 2.32 2zuaA1 MET 91 HB3 0.05 -0.02 -0.07 -0.04 2.03 1.95 2zuaA1 MET 91 HG2 0.08 -0.08 -0.11 -0.04 2.63 2.48 2zuaA1 MET 91 HG3 0.09 0.31 0.00 -0.04 2.56 2.92 2zuaA1 MET 91 HE3 0.03 0.04 -0.53 -0.04 2.10 1.60 2zuaA1 GLY 92 H 0.03 0.43 -0.08 -0.55 8.43 8.26 2zuaA1 GLY 92 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2zuaA1 GLY 92 HA3 0.02 0.05 0.88 -0.51 4.01 4.45 2zuaA1 GLU 93 H 0.02 0.06 0.04 -0.55 8.60 8.17 2zuaA1 GLU 93 HA 0.03 0.12 0.72 -0.75 4.29 4.41 2zuaA1 GLU 93 HB2 0.01 0.14 -0.14 -0.04 2.09 2.06 2zuaA1 GLU 93 HB3 0.02 -0.14 0.08 -0.04 1.99 1.90 2zuaA1 GLU 93 HG2 0.02 -0.08 -0.08 -0.04 2.34 2.15 2zuaA1 GLU 93 HG3 0.01 0.22 -0.06 -0.04 2.34 2.47 2zuaA1 THR 94 H 0.03 0.07 0.07 -0.55 8.28 7.90 2zuaA1 THR 94 HA 0.05 0.12 0.36 -0.75 4.39 4.17 2zuaA1 THR 94 HB 0.02 -0.12 0.12 -0.04 4.32 4.30 2zuaA1 THR 94 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 2zuaA1 ASP 95 H 0.01 0.03 -0.07 -0.55 8.40 7.82 2zuaA1 ASP 95 HA -0.00 0.14 0.60 -0.75 4.63 4.61 2zuaA1 ASP 95 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2zuaA1 ASP 95 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.67 2zuaA1 PRO 96 HA 0.01 0.09 0.35 -0.51 4.44 4.38 2zuaA1 PRO 96 HB2 0.01 0.09 -0.58 -0.04 2.28 1.76 2zuaA1 PRO 96 HB3 0.02 0.17 -0.17 -0.04 2.02 2.00 2zuaA1 PRO 96 HG2 0.02 -0.04 -0.33 -0.04 2.03 1.63 2zuaA1 PRO 96 HG3 0.03 0.15 -0.06 -0.04 2.03 2.11 2zuaA1 PRO 96 HD2 -0.00 -0.08 -0.30 -0.04 3.68 3.25 2zuaA1 PRO 96 HD3 0.01 0.36 0.15 -0.04 3.65 4.12 2zuaA1 ALA 97 H -0.00 0.02 -0.35 -0.55 8.40 7.52 2zuaA1 ALA 97 HA -0.01 0.21 0.44 -0.75 4.34 4.23 2zuaA1 ALA 97 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2zuaA1 GLU 98 H -0.00 0.22 -0.88 -0.55 8.60 7.39 2zuaA1 GLU 98 HA -0.00 0.21 0.78 -0.75 4.29 4.53 2zuaA1 GLU 98 HB2 0.00 0.04 -0.02 -0.04 2.09 2.07 2zuaA1 GLU 98 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 2zuaA1 GLU 98 HG2 -0.01 -0.13 -0.24 -0.04 2.34 1.92 2zuaA1 GLU 98 HG3 -0.00 -0.06 -0.04 -0.04 2.34 2.20 2zuaA1 SER 99 H -0.00 0.39 -0.33 -0.55 8.46 7.97 2zuaA1 SER 99 HA 0.00 0.00 0.60 -0.75 4.49 4.34 2zuaA1 SER 99 HB2 -0.00 0.24 0.03 -0.04 3.95 4.18 2zuaA1 SER 99 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2zuaA1 ALA 100 H -0.01 0.03 0.17 -0.55 8.40 8.05 2zuaA1 ALA 100 HA -0.02 0.20 0.58 -0.75 4.34 4.35 2zuaA1 ALA 100 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2zuaA1 PRO 101 HA -0.07 0.10 0.32 -0.51 4.44 4.29 2zuaA1 PRO 101 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 2zuaA1 PRO 101 HB3 -0.05 0.06 0.06 -0.04 2.02 2.04 2zuaA1 PRO 101 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 2zuaA1 PRO 101 HG3 -0.04 0.13 0.09 -0.04 2.03 2.17 2zuaA1 PRO 101 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2zuaA1 PRO 101 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 2zuaA1 GLY 102 H -0.09 0.18 0.00 -0.55 8.43 7.97 2zuaA1 GLY 102 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.76 2zuaA1 GLY 102 HA3 -0.05 0.15 0.72 -0.51 4.01 4.32 2zuaA1 THR 103 H -0.04 0.33 -0.25 -0.55 8.28 7.77 2zuaA1 THR 103 HA -0.03 0.27 0.52 -0.75 4.39 4.40 2zuaA1 THR 103 HB -0.00 0.05 -0.58 -0.04 4.32 3.75 2zuaA1 THR 103 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 2zuaA1 ILE 104 H -0.01 0.58 0.35 -0.55 8.25 8.62 2zuaA1 ILE 104 HA 0.12 0.05 0.31 -0.75 4.18 3.90 2zuaA1 ILE 104 HB 0.02 0.01 0.20 -0.04 1.89 2.08 2zuaA1 ILE 104 HG12 -0.04 -0.04 0.00 -0.04 1.49 1.38 2zuaA1 ILE 104 HG13 -0.06 0.07 0.05 -0.04 1.21 1.23 2zuaA1 ILE 104 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.81 2zuaA1 ILE 104 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 2zuaA1 ARG 105 H 0.04 0.68 0.05 -0.55 8.46 8.68 2zuaA1 ARG 105 HA 0.09 0.00 0.41 -0.75 4.34 4.09 2zuaA1 ARG 105 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 2zuaA1 ARG 105 HB3 0.04 -0.12 -0.01 -0.04 1.80 1.66 2zuaA1 ARG 105 HG2 0.07 0.05 0.04 -0.04 1.67 1.79 2zuaA1 ARG 105 HG3 0.06 -0.07 0.04 -0.04 1.67 1.66 2zuaA1 ARG 105 HD2 0.05 0.04 -0.24 -0.04 3.22 3.03 2zuaA1 ARG 105 HD3 0.05 0.02 -0.06 -0.04 3.22 3.18 2zuaA1 GLY 106 H -0.01 0.11 -0.27 -0.55 8.43 7.71 2zuaA1 GLY 106 HA2 -0.02 0.18 0.28 -0.51 4.01 3.93 2zuaA1 GLY 106 HA3 -0.04 0.11 -0.13 -0.51 4.01 3.45 2zuaA1 ASP 107 H -0.12 0.33 -0.48 -0.55 8.40 7.59 2zuaA1 ASP 107 HA -0.19 0.12 0.78 -0.75 4.63 4.58 2zuaA1 ASP 107 HB2 -0.68 0.11 -0.03 -0.04 2.71 2.07 2zuaA1 ASP 107 HB3 -0.66 -0.06 -0.00 -0.04 2.70 1.93 2zuaA1 TYR 108 H 0.00 0.20 -0.07 -0.55 8.29 7.87 2zuaA1 TYR 108 HA -0.00 0.21 0.96 -0.75 4.56 4.97 2zuaA1 TYR 108 HB2 -0.00 0.11 0.03 -0.04 3.06 3.16 2zuaA1 TYR 108 HB3 0.01 -0.10 0.04 -0.04 2.98 2.89 2zuaA1 TYR 108 HD2 -0.02 0.09 0.02 -0.04 7.15 7.20 2zuaA1 TYR 108 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.70 2zuaA1 GLY 109 H 0.06 0.56 0.13 -0.55 8.43 8.63 2zuaA1 GLY 109 HA2 0.06 0.13 0.88 -0.51 4.01 4.58 2zuaA1 GLY 109 HA3 0.06 -0.04 0.26 -0.51 4.01 3.78 2zuaA1 LEU 110 H 0.02 0.01 0.18 -0.55 8.37 8.04 2zuaA1 LEU 110 HA 0.00 0.28 0.86 -0.75 4.35 4.73 2zuaA1 LEU 110 HB2 0.01 -0.05 0.02 -0.04 1.64 1.58 2zuaA1 LEU 110 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 2zuaA1 LEU 110 HG 0.01 0.04 -0.58 -0.04 1.64 1.07 2zuaA1 LEU 110 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2zuaA1 LEU 110 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 2zuaA1 ASP 111 H -0.01 0.14 0.16 -0.55 8.40 8.15 2zuaA1 ASP 111 HA -0.03 0.22 0.94 -0.75 4.63 5.02 2zuaA1 ASP 111 HB2 -0.03 0.11 -0.01 -0.04 2.71 2.73 2zuaA1 ASP 111 HB3 -0.06 -0.06 0.12 -0.04 2.70 2.67 2zuaA1 LEU 112 H -0.04 0.21 0.15 -0.55 8.37 8.15 2zuaA1 LEU 112 HA -0.03 0.10 0.34 -0.75 4.35 4.02 2zuaA1 LEU 112 HB2 -0.04 -0.00 0.14 -0.04 1.64 1.69 2zuaA1 LEU 112 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.61 2zuaA1 LEU 112 HG -0.09 0.03 -0.24 -0.04 1.64 1.31 2zuaA1 LEU 112 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.78 2zuaA1 LEU 112 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.75 2zuaA1 GLY 113 H -0.10 0.00 -0.37 -0.55 8.43 7.42 2zuaA1 GLY 113 HA2 -0.14 0.11 0.43 -0.51 4.01 3.90 2zuaA1 GLY 113 HA3 -0.19 0.01 0.22 -0.51 4.01 3.55 2zuaA1 ARG 114 H -0.12 0.23 -0.19 -0.55 8.46 7.83 2zuaA1 ARG 114 HA -0.21 0.13 0.86 -0.75 4.34 4.37 2zuaA1 ARG 114 HB2 -0.05 -0.05 0.29 -0.04 1.90 2.05 2zuaA1 ARG 114 HB3 -0.03 -0.01 0.16 -0.04 1.80 1.89 2zuaA1 ARG 114 HG2 -0.19 -0.12 -0.07 -0.04 1.67 1.25 2zuaA1 ARG 114 HG3 -0.09 0.04 0.02 -0.04 1.67 1.60 2zuaA1 ARG 114 HD2 -0.19 0.04 -0.04 -0.04 3.22 2.99 2zuaA1 ARG 114 HD3 -0.43 -0.01 -0.02 -0.04 3.22 2.72 2zuaA1 ASN 115 H 0.05 0.28 -0.28 -0.55 8.53 8.03 2zuaA1 ASN 115 HA 0.05 0.14 0.66 -0.75 4.76 4.85 2zuaA1 ASN 115 HB2 0.06 0.06 0.21 -0.04 2.88 3.17 2zuaA1 ASN 115 HB3 0.03 0.08 0.03 -0.04 2.79 2.89 2zuaA1 ASN 115 HD21 0.12 -0.12 0.04 -0.04 7.03 7.02 2zuaA1 ASN 115 HD22 0.06 0.28 0.12 -0.04 7.74 8.17 2zuaA1 VAL 116 H 0.14 0.01 -0.50 -0.55 8.24 7.34 2zuaA1 VAL 116 HA 0.15 -0.21 0.28 -0.75 4.13 3.60 2zuaA1 VAL 116 HB 0.08 -0.02 -0.06 -0.04 2.12 2.08 2zuaA1 VAL 116 HG13 0.10 0.11 -0.43 -0.04 0.97 0.71 2zuaA1 VAL 116 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 2zuaA1 ILE 117 H 0.13 0.66 -0.04 -0.55 8.25 8.45 2zuaA1 ILE 117 HA 0.11 0.07 1.13 -0.75 4.18 4.74 2zuaA1 ILE 117 HB 0.08 -0.03 -0.32 -0.04 1.89 1.58 2zuaA1 ILE 117 HG12 0.08 0.04 -0.13 -0.04 1.49 1.44 2zuaA1 ILE 117 HG13 0.10 0.01 -0.08 -0.04 1.21 1.21 2zuaA1 ILE 117 HG23 0.08 0.04 -0.06 -0.04 0.93 0.94 2zuaA1 ILE 117 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.83 2zuaA1 HIS 118 H 0.11 0.70 0.38 -0.55 8.41 9.05 2zuaA1 HIS 118 HA 0.10 0.24 0.83 -0.75 4.63 5.04 2zuaA1 HIS 118 HB2 0.17 0.04 0.01 -0.04 3.26 3.43 2zuaA1 HIS 118 HB3 0.03 -0.03 0.05 -0.04 3.20 3.21 2zuaA1 HIS 118 HD2 0.04 -0.05 -0.35 -0.04 6.97 6.57 2zuaA1 HIS 118 HE1 0.20 -0.04 -0.11 -0.04 7.75 7.75 2zuaA1 GLY 119 H -0.69 0.30 0.11 -0.55 8.43 7.60 2zuaA1 GLY 119 HA2 -0.35 0.32 0.88 -0.51 4.01 4.35 2zuaA1 GLY 119 HA3 -0.19 0.03 0.23 -0.51 4.01 3.57 2zuaA1 SER 120 H -0.04 0.41 0.23 -0.55 8.46 8.51 2zuaA1 SER 120 HA 0.17 0.03 0.26 -0.75 4.49 4.19 2zuaA1 SER 120 HB2 0.10 -0.06 0.03 -0.04 3.95 3.98 2zuaA1 SER 120 HB3 0.15 -0.05 -0.08 -0.04 3.93 3.91 2zuaA1 ASP 121 H 0.13 0.12 0.16 -0.55 8.40 8.26 2zuaA1 ASP 121 HA 0.05 0.15 0.62 -0.75 4.63 4.70 2zuaA1 ASP 121 HB2 0.09 0.13 0.13 -0.04 2.71 3.02 2zuaA1 ASP 121 HB3 0.07 -0.01 0.19 -0.04 2.70 2.91 2zuaA1 HIS 122 H 0.12 0.30 0.13 -0.55 8.41 8.41 2zuaA1 HIS 122 HA 0.03 0.04 0.42 -0.75 4.63 4.37 2zuaA1 HIS 122 HB2 0.02 -0.00 0.05 -0.04 3.26 3.29 2zuaA1 HIS 122 HB3 0.02 -0.06 -0.15 -0.04 3.20 2.97 2zuaA1 HIS 122 HD2 0.02 0.01 -0.14 -0.04 6.97 6.82 2zuaA1 HIS 122 HE1 0.02 0.10 0.01 -0.04 7.75 7.84 2zuaA1 GLU 123 H -0.35 0.07 -0.28 -0.55 8.60 7.50 2zuaA1 GLU 123 HA -0.08 0.17 0.53 -0.75 4.29 4.16 2zuaA1 GLU 123 HB2 -0.17 0.00 0.01 -0.04 2.09 1.90 2zuaA1 GLU 123 HB3 -0.09 0.05 0.13 -0.04 1.99 2.05 2zuaA1 GLU 123 HG2 -0.25 0.02 -0.08 -0.04 2.34 1.99 2zuaA1 GLU 123 HG3 -0.78 -0.06 -0.01 -0.04 2.34 1.45 2zuaA1 ASP 124 H -0.02 0.24 -0.63 -0.55 8.40 7.45 2zuaA1 ASP 124 HA 0.01 0.18 0.76 -0.75 4.63 4.83 2zuaA1 ASP 124 HB2 0.02 0.04 -0.04 -0.04 2.71 2.69 2zuaA1 ASP 124 HB3 0.04 -0.04 0.16 -0.04 2.70 2.82 2zuaA1 GLU 125 H 0.02 0.22 -0.01 -0.55 8.60 8.28 2zuaA1 GLU 125 HA 0.04 -0.01 0.23 -0.75 4.29 3.79 2zuaA1 GLU 125 HB2 0.03 -0.00 0.07 -0.04 2.09 2.14 2zuaA1 GLU 125 HB3 0.03 0.07 0.10 -0.04 1.99 2.14 2zuaA1 GLU 125 HG2 0.02 -0.00 0.11 -0.04 2.34 2.43 2zuaA1 GLU 125 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 2zuaA1 GLY 126 H 0.04 0.10 0.22 -0.55 8.43 8.25 2zuaA1 GLY 126 HA2 0.04 -0.01 0.41 -0.51 4.01 3.93 2zuaA1 GLY 126 HA3 0.03 0.28 0.78 -0.51 4.01 4.59 2zuaA1 ALA 127 H 0.05 0.56 -0.15 -0.55 8.40 8.32 2zuaA1 ALA 127 HA 0.07 0.07 0.40 -0.75 4.34 4.12 2zuaA1 ALA 127 HB3 0.09 0.04 0.16 -0.04 1.41 1.65 2zuaA1 ASN 128 H 0.08 0.13 -0.09 -0.55 8.53 8.10 2zuaA1 ASN 128 HA 0.15 -0.01 0.49 -0.75 4.76 4.63 2zuaA1 ASN 128 HB2 0.08 0.22 0.06 -0.04 2.88 3.20 2zuaA1 ASN 128 HB3 0.09 -0.04 0.17 -0.04 2.79 2.97 2zuaA1 ASN 128 HD21 0.05 -0.03 0.08 -0.04 7.03 7.09 2zuaA1 ASN 128 HD22 0.05 0.13 0.05 -0.04 7.74 7.92 2zuaA1 GLU 129 H 0.06 0.01 -0.24 -0.55 8.60 7.88 2zuaA1 GLU 129 HA 0.04 0.03 0.36 -0.75 4.29 3.97 2zuaA1 GLU 129 HB2 0.04 -0.15 0.18 -0.04 2.09 2.12 2zuaA1 GLU 129 HB3 0.03 0.13 0.15 -0.04 1.99 2.26 2zuaA1 GLU 129 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2zuaA1 GLU 129 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2zuaA1 ARG 130 H 0.05 0.50 -0.02 -0.55 8.46 8.44 2zuaA1 ARG 130 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2zuaA1 ARG 130 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 2zuaA1 ARG 130 HB3 0.03 0.00 0.07 -0.04 1.80 1.85 2zuaA1 ARG 130 HG2 0.05 -0.01 0.11 -0.04 1.67 1.79 2zuaA1 ARG 130 HG3 0.06 0.04 0.03 -0.04 1.67 1.75 2zuaA1 ARG 130 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 2zuaA1 ARG 130 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.16 2zuaA1 GLU 131 H 0.07 0.59 -0.02 -0.55 8.60 8.70 2zuaA1 GLU 131 HA 0.02 0.05 0.38 -0.75 4.29 3.99 2zuaA1 GLU 131 HB2 0.15 -0.00 0.13 -0.04 2.09 2.33 2zuaA1 GLU 131 HB3 -0.20 -0.02 -0.02 -0.04 1.99 1.70 2zuaA1 GLU 131 HG2 0.25 0.03 0.02 -0.04 2.34 2.59 2zuaA1 GLU 131 HG3 0.15 0.06 0.10 -0.04 2.34 2.60 2zuaA1 ILE 132 H 0.06 0.60 -0.12 -0.55 8.25 8.23 2zuaA1 ILE 132 HA 0.12 0.01 0.47 -0.75 4.18 4.02 2zuaA1 ILE 132 HB 0.06 0.13 0.13 -0.04 1.89 2.17 2zuaA1 ILE 132 HG12 0.11 -0.00 -0.14 -0.04 1.49 1.42 2zuaA1 ILE 132 HG13 0.17 -0.04 -0.00 -0.04 1.21 1.30 2zuaA1 ILE 132 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.69 2zuaA1 ILE 132 HD13 0.06 -0.06 -0.41 -0.04 0.88 0.43 2zuaA1 GLU 133 H 0.04 0.54 -0.05 -0.55 8.60 8.58 2zuaA1 GLU 133 HA 0.06 0.13 0.40 -0.75 4.29 4.12 2zuaA1 GLU 133 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 2zuaA1 GLU 133 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2zuaA1 GLU 133 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 2zuaA1 GLU 133 HG3 0.03 0.18 0.09 -0.04 2.34 2.60 2zuaA1 LEU 134 H 0.00 0.52 -0.25 -0.55 8.37 8.10 2zuaA1 LEU 134 HA -0.11 -0.02 0.37 -0.75 4.35 3.84 2zuaA1 LEU 134 HB2 -0.02 0.16 0.08 -0.04 1.64 1.82 2zuaA1 LEU 134 HB3 -0.01 0.08 0.07 -0.04 1.64 1.73 2zuaA1 LEU 134 HG -0.36 -0.03 -0.06 -0.04 1.64 1.16 2zuaA1 LEU 134 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 2zuaA1 LEU 134 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 2zuaA1 PHE 135 H 0.10 0.43 -0.24 -0.55 8.34 8.08 2zuaA1 PHE 135 HA -0.27 0.10 0.72 -0.75 4.62 4.42 2zuaA1 PHE 135 HB2 -0.28 0.09 0.05 -0.04 3.15 2.97 2zuaA1 PHE 135 HB3 -0.41 -0.08 0.01 -0.04 3.06 2.54 2zuaA1 PHE 135 HD2 -0.44 0.15 -0.02 -0.04 7.28 6.94 2zuaA1 PHE 135 HE2 -0.36 -0.03 -0.08 -0.04 7.38 6.87 2zuaA1 PHE 135 HZ -0.56 -0.02 -0.10 -0.04 7.32 6.60 2zuaA1 PHE 136 H 0.14 0.45 -0.21 -0.55 8.34 8.17 2zuaA1 PHE 136 HA 0.01 0.09 0.93 -0.75 4.62 4.90 2zuaA1 PHE 136 HB2 0.03 0.12 -0.08 -0.04 3.15 3.18 2zuaA1 PHE 136 HB3 0.01 0.01 -0.24 -0.04 3.06 2.81 2zuaA1 PHE 136 HD2 0.06 0.04 -0.16 -0.04 7.28 7.18 2zuaA1 PHE 136 HE2 0.12 -0.04 -0.25 -0.04 7.38 7.17 2zuaA1 PHE 136 HZ -0.07 0.10 -0.47 -0.04 7.32 6.84 2zuaA1 ASP 137 H 0.06 0.14 0.09 -0.55 8.40 8.14 2zuaA1 ASP 137 HA 0.04 0.15 0.76 -0.75 4.63 4.82 2zuaA1 ASP 137 HB2 0.03 -0.00 0.12 -0.04 2.71 2.82 2zuaA1 ASP 137 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 2zuaA1 GLU 138 H 0.04 0.19 0.11 -0.55 8.60 8.39 2zuaA1 GLU 138 HA 0.04 0.08 0.34 -0.75 4.29 3.99 2zuaA1 GLU 138 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2zuaA1 GLU 138 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 2zuaA1 GLU 138 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2zuaA1 GLU 138 HG3 0.01 0.07 -0.46 -0.04 2.34 1.93 2zuaA1 ASP 139 H 0.03 0.03 -0.34 -0.55 8.40 7.57 2zuaA1 ASP 139 HA 0.02 0.15 0.44 -0.75 4.63 4.49 2zuaA1 ASP 139 HB2 0.02 0.05 0.09 -0.04 2.71 2.82 2zuaA1 ASP 139 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 2zuaA1 GLU 140 H 0.08 0.65 -0.27 -0.55 8.60 8.52 2zuaA1 GLU 140 HA 0.07 0.10 0.71 -0.75 4.29 4.41 2zuaA1 GLU 140 HB2 0.28 0.13 0.09 -0.04 2.09 2.55 2zuaA1 GLU 140 HB3 0.29 -0.05 0.09 -0.04 1.99 2.29 2zuaA1 GLU 140 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 2zuaA1 GLU 140 HG3 0.06 -0.09 -0.02 -0.04 2.34 2.25 2zuaA1 LEU 141 H 0.04 0.31 -0.27 -0.55 8.37 7.90 2zuaA1 LEU 141 HA -0.07 0.28 0.78 -0.75 4.35 4.59 2zuaA1 LEU 141 HB2 -0.01 0.08 0.04 -0.04 1.64 1.70 2zuaA1 LEU 141 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.50 2zuaA1 LEU 141 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 2zuaA1 LEU 141 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 2zuaA1 LEU 141 HD23 -0.41 -0.01 -0.21 -0.04 0.89 0.22 2zuaA1 VAL 142 H 0.02 0.42 0.25 -0.55 8.24 8.38 2zuaA1 VAL 142 HA 0.04 0.19 0.98 -0.75 4.13 4.59 2zuaA1 VAL 142 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2zuaA1 VAL 142 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 2zuaA1 VAL 142 HG23 -0.06 0.03 -0.19 -0.04 0.95 0.69 2zuaA1 ASP 143 H 0.08 0.19 0.14 -0.55 8.40 8.27 2zuaA1 ASP 143 HA 0.11 0.11 0.85 -0.75 4.63 4.95 2zuaA1 ASP 143 HB2 0.05 0.00 0.17 -0.04 2.71 2.89 2zuaA1 ASP 143 HB3 0.04 -0.00 0.00 -0.04 2.70 2.70 2zuaA1 TRP 144 H 0.11 0.32 0.19 -0.55 7.97 8.04 2zuaA1 TRP 144 HA 0.00 0.09 0.33 -0.75 4.62 4.29 2zuaA1 TRP 144 HB2 0.01 -0.08 0.11 -0.04 3.23 3.23 2zuaA1 TRP 144 HB3 -0.00 0.13 -0.04 -0.04 3.23 3.27 2zuaA1 TRP 144 HD1 -0.03 0.10 -0.41 -0.04 7.22 6.85 2zuaA1 TRP 144 HE1 -0.07 0.22 0.03 -0.04 10.20 10.35 2zuaA1 TRP 144 HE3 0.02 0.07 -0.16 -0.04 7.59 7.48 2zuaA1 TRP 144 HZ2 -0.03 0.08 0.05 -0.04 7.44 7.49 2zuaA1 TRP 144 HZ3 0.04 -0.06 -0.00 -0.04 7.13 7.06 2zuaA1 TRP 144 HH2 0.04 -0.02 0.02 -0.04 7.19 7.18 2zuaA1 ASP 145 H 0.25 0.24 0.11 -0.55 8.40 8.45 2zuaA1 ASP 145 HA -0.24 0.16 0.92 -0.75 4.63 4.71 2zuaA1 ASP 145 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2zuaA1 ASP 145 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 2zuaA1 GLN 146 H -0.42 0.19 0.13 -0.55 8.47 7.82 2zuaA1 GLN 146 HA -0.01 0.18 0.83 -0.75 4.36 4.61 2zuaA1 GLN 146 HB2 -0.95 0.09 0.07 -0.04 2.15 1.31 2zuaA1 GLN 146 HB3 -0.26 0.00 0.15 -0.04 2.02 1.87 2zuaA1 GLN 146 HG2 0.04 -0.25 -0.00 -0.04 2.40 2.15 2zuaA1 GLN 146 HG3 0.18 0.00 0.13 -0.04 2.39 2.66 2zuaA1 GLN 146 HE21 0.21 0.10 0.02 -0.04 6.97 7.26 2zuaA1 GLN 146 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 2zuaA1 ILE 147 H 0.12 0.22 0.18 -0.55 8.25 8.22 2zuaA1 ILE 147 HA 0.08 0.07 0.34 -0.75 4.18 3.91 2zuaA1 ILE 147 HB 0.12 0.03 0.10 -0.04 1.89 2.09 2zuaA1 ILE 147 HG12 0.10 0.03 -0.20 -0.04 1.49 1.38 2zuaA1 ILE 147 HG13 0.09 0.04 -0.04 -0.04 1.21 1.26 2zuaA1 ILE 147 HG23 0.11 0.02 0.09 -0.04 0.93 1.10 2zuaA1 ILE 147 HD13 0.12 -0.00 0.06 -0.04 0.88 1.01 2zuaA1 ASP 148 H 0.06 0.05 -0.39 -0.55 8.40 7.57 2zuaA1 ASP 148 HA 0.11 0.09 0.39 -0.75 4.63 4.47 2zuaA1 ASP 148 HB2 0.03 -0.01 0.07 -0.04 2.71 2.75 2zuaA1 ASP 148 HB3 0.01 0.07 -0.00 -0.04 2.70 2.74 2zuaA1 SER 149 H 0.01 0.40 -0.11 -0.55 8.46 8.21 2zuaA1 SER 149 HA -0.07 0.02 0.35 -0.75 4.49 4.03 2zuaA1 SER 149 HB2 0.13 -0.02 -0.00 -0.04 3.95 4.02 2zuaA1 SER 149 HB3 0.14 0.04 0.14 -0.04 3.93 4.20 2zuaA1 SER 150 H 0.02 0.23 -0.16 -0.55 8.46 8.00 2zuaA1 SER 150 HA -0.15 -0.01 0.43 -0.75 4.49 4.01 2zuaA1 SER 150 HB2 0.04 0.15 0.06 -0.04 3.95 4.15 2zuaA1 SER 150 HB3 -0.37 -0.01 0.05 -0.04 3.93 3.55 2zuaA1 TRP 151 H 0.14 0.44 -0.39 -0.55 7.97 7.62 2zuaA1 TRP 151 HA -0.03 0.15 0.90 -0.75 4.62 4.89 2zuaA1 TRP 151 HB2 -0.04 0.09 0.07 -0.04 3.23 3.31 2zuaA1 TRP 151 HB3 -0.04 -0.02 0.07 -0.04 3.23 3.19 2zuaA1 TRP 151 HD1 -0.01 0.07 -0.06 -0.04 7.22 7.18 2zuaA1 TRP 151 HE1 0.00 -0.02 -0.05 -0.04 10.20 10.09 2zuaA1 TRP 151 HE3 -0.02 0.00 0.05 -0.04 7.59 7.59 2zuaA1 TRP 151 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 2zuaA1 TRP 151 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.07 2zuaA1 TRP 151 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 2zuaA1 LEU 152 H -0.03 0.22 0.16 -0.55 8.37 8.17 2zuaA1 LEU 152 HA -0.16 0.10 0.56 -0.75 4.35 4.09 2zuaA1 LEU 152 HB2 -0.22 0.07 -0.07 -0.04 1.64 1.38 2zuaA1 LEU 152 HB3 -1.01 -0.06 0.03 -0.04 1.64 0.55 2zuaA1 LEU 152 HG -0.61 -0.07 0.04 -0.04 1.64 0.96 2zuaA1 LEU 152 HD13 -0.12 0.04 0.07 -0.04 0.93 0.88 2zuaA1 LEU 152 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.70 2zuaA1 TYR 153 H -0.07 0.47 -0.12 -0.55 8.29 8.02 2zuaA1 TYR 153 HA -0.03 0.17 0.97 -0.75 4.56 4.91 2zuaA1 TYR 153 HB2 -0.08 0.09 0.03 -0.04 3.06 3.06 2zuaA1 TYR 153 HB3 -0.07 -0.13 -0.03 -0.04 2.98 2.70 2zuaA1 TYR 153 HD2 -0.07 0.01 0.03 -0.04 7.15 7.08 2zuaA1 TYR 153 HE2 -0.07 0.04 0.07 -0.04 6.85 6.85 2zuaA1 GLU 154 H 0.09 0.25 0.05 -0.55 8.60 8.44 2zuaA1 GLU 154 HA -0.02 0.21 0.35 -0.75 4.29 4.07 2zuaA1 GLU 154 HB2 0.02 0.04 0.05 -0.04 2.09 2.15 2zuaA1 GLU 154 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 2zuaA1 GLU 154 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2zuaA1 GLU 154 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37