============================================================================= 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. TYR 14 0.840 25.881 2.561 19.229 -99.200 -91.000 TYR 18 0.840 29.416 5.835 19.331 -99.200 -91.000 TYR 25 0.840 19.754 -6.954 14.120 -99.200 -91.000 TYR 41 0.840 19.051 -17.841 20.201 -99.200 -91.000 HIS 42 0.900 20.767 -14.050 22.478 -99.200 -91.000 PHE 43 1.000 17.327 -8.476 22.330 -99.200 -91.000 HIS 47 0.900 8.657 -2.920 16.946 -99.200 -91.000 HIS 54 0.900 11.437 2.166 24.207 -99.200 -91.000 TRP 61 1.040 10.709 4.373 37.983 -99.200 -91.000 TRP6 61 1.020 8.646 5.224 37.208 -99.200 -91.000 HIS 104 0.900 5.092 0.078 16.665 -99.200 -91.000 PHE 107 1.000 9.472 0.983 19.822 -99.200 -91.000 TRP 111 1.040 9.013 3.276 28.413 -99.200 -91.000 TRP6 111 1.020 10.384 3.575 30.318 -99.200 -91.000 HIS 116 0.900 -3.251 1.324 34.825 -99.200 -91.000 TRP 118 1.040 5.046 1.476 40.359 -99.200 -91.000 TRP6 118 1.020 5.451 1.243 42.679 -99.200 -91.000 HIS 130 0.900 -6.683 13.322 47.247 -99.200 -91.000 TYR 135 0.840 -0.810 13.836 36.378 -99.200 -91.000 PHE 145 1.000 13.237 11.143 34.889 -99.200 -91.000 HIS 147 0.900 16.963 22.081 36.614 -99.200 -91.000 TYR 149 0.840 19.487 15.337 30.051 -99.200 -91.000 HIS 151 0.900 14.677 24.619 33.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zoyB1 THR 3 HA 0.02 -0.12 0.22 -0.75 4.39 3.76 2zoyB1 THR 3 HB 0.02 0.00 0.07 -0.04 4.32 4.37 2zoyB1 THR 3 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 2zoyB1 SER 4 H 0.03 0.06 0.09 -0.55 8.46 8.09 2zoyB1 SER 4 HA 0.03 0.16 0.39 -0.75 4.49 4.32 2zoyB1 SER 4 HB2 0.06 -0.06 0.19 -0.04 3.95 4.09 2zoyB1 SER 4 HB3 0.04 0.13 0.15 -0.04 3.93 4.22 2zoyB1 LYS 5 H 0.05 0.17 0.20 -0.55 8.42 8.29 2zoyB1 LYS 5 HA -0.01 0.19 0.50 -0.75 4.32 4.25 2zoyB1 LYS 5 HB2 -0.13 0.04 0.04 -0.04 1.87 1.77 2zoyB1 LYS 5 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 2zoyB1 LYS 5 HG2 0.14 -0.27 0.17 -0.04 1.46 1.46 2zoyB1 LYS 5 HG3 0.39 0.07 -0.01 -0.04 1.46 1.88 2zoyB1 LYS 5 HD2 0.20 0.04 0.05 -0.04 1.69 1.95 2zoyB1 LYS 5 HD3 0.13 0.06 0.05 -0.04 1.68 1.88 2zoyB1 LYS 5 HE2 0.08 -0.15 0.18 -0.04 2.99 3.06 2zoyB1 LYS 5 HE3 0.07 0.07 0.07 -0.04 2.99 3.16 2zoyB1 LYS 6 H 0.07 0.08 -0.05 -0.55 8.42 7.97 2zoyB1 LYS 6 HA 0.10 0.12 0.39 -0.75 4.32 4.18 2zoyB1 LYS 6 HB2 0.09 -0.05 0.06 -0.04 1.87 1.94 2zoyB1 LYS 6 HB3 0.15 0.08 -0.02 -0.04 1.79 1.96 2zoyB1 LYS 6 HG2 0.11 0.05 0.04 -0.04 1.46 1.62 2zoyB1 LYS 6 HG3 0.24 -0.08 0.07 -0.04 1.46 1.65 2zoyB1 LYS 6 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2zoyB1 LYS 6 HD3 -0.15 0.08 0.04 -0.04 1.68 1.60 2zoyB1 LYS 6 HE2 0.02 -0.05 0.04 -0.04 2.99 2.95 2zoyB1 LYS 6 HE3 -0.12 0.03 0.05 -0.04 2.99 2.91 2zoyB1 GLU 7 H 0.07 0.05 -0.34 -0.55 8.60 7.83 2zoyB1 GLU 7 HA 0.07 0.08 0.38 -0.75 4.29 4.08 2zoyB1 GLU 7 HB2 0.05 -0.04 0.05 -0.04 2.09 2.11 2zoyB1 GLU 7 HB3 0.04 0.13 -0.03 -0.04 1.99 2.08 2zoyB1 GLU 7 HG2 0.02 0.00 -0.15 -0.04 2.34 2.17 2zoyB1 GLU 7 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 2zoyB1 MET 8 H 0.03 0.39 -0.34 -0.55 8.47 8.01 2zoyB1 MET 8 HA 0.01 0.04 0.38 -0.75 4.52 4.20 2zoyB1 MET 8 HB2 0.01 0.10 0.06 -0.04 2.15 2.27 2zoyB1 MET 8 HB3 0.00 0.07 0.14 -0.04 2.03 2.20 2zoyB1 MET 8 HG2 0.01 -0.04 0.02 -0.04 2.63 2.57 2zoyB1 MET 8 HG3 0.00 0.03 -0.01 -0.04 2.56 2.54 2zoyB1 MET 8 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 2zoyB1 ILE 9 H 0.03 0.49 -0.20 -0.55 8.25 8.02 2zoyB1 ILE 9 HA -0.00 0.04 0.38 -0.75 4.18 3.85 2zoyB1 ILE 9 HB 0.22 0.11 0.14 -0.04 1.89 2.32 2zoyB1 ILE 9 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.39 2zoyB1 ILE 9 HG13 -0.04 0.24 0.09 -0.04 1.21 1.46 2zoyB1 ILE 9 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 2zoyB1 ILE 9 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.60 2zoyB1 LEU 10 H 0.04 0.53 -0.19 -0.55 8.37 8.21 2zoyB1 LEU 10 HA -0.18 -0.01 0.37 -0.75 4.35 3.77 2zoyB1 LEU 10 HB2 0.04 0.15 0.18 -0.04 1.64 1.98 2zoyB1 LEU 10 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.52 2zoyB1 LEU 10 HG -0.10 -0.02 -0.28 -0.04 1.64 1.19 2zoyB1 LEU 10 HD13 -0.52 -0.01 -0.05 -0.04 0.93 0.31 2zoyB1 LEU 10 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 2zoyB1 ARG 11 H -0.00 0.71 -0.12 -0.55 8.46 8.49 2zoyB1 ARG 11 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 2zoyB1 ARG 11 HB2 0.01 0.13 0.13 -0.04 1.90 2.12 2zoyB1 ARG 11 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 2zoyB1 ARG 11 HG2 0.01 0.22 0.08 -0.04 1.67 1.94 2zoyB1 ARG 11 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2zoyB1 ARG 11 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2zoyB1 ARG 11 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 2zoyB1 THR 12 H -0.01 0.52 -0.29 -0.55 8.28 7.96 2zoyB1 THR 12 HA 0.02 0.03 0.45 -0.75 4.39 4.14 2zoyB1 THR 12 HB -0.01 0.09 0.11 -0.04 4.32 4.47 2zoyB1 THR 12 HG23 0.03 -0.02 -0.19 -0.04 1.22 1.00 2zoyB1 ALA 13 H -0.05 0.56 -0.11 -0.55 8.40 8.25 2zoyB1 ALA 13 HA -0.03 -0.02 0.40 -0.75 4.34 3.93 2zoyB1 ALA 13 HB3 -0.16 0.02 0.05 -0.04 1.41 1.29 2zoyB1 ILE 14 H -0.03 0.55 -0.24 -0.55 8.25 7.98 2zoyB1 ILE 14 HA -0.03 -0.00 0.42 -0.75 4.18 3.81 2zoyB1 ILE 14 HB -0.02 0.14 0.15 -0.04 1.89 2.13 2zoyB1 ILE 14 HG12 -0.07 -0.07 -0.01 -0.04 1.49 1.30 2zoyB1 ILE 14 HG13 -0.08 0.18 0.07 -0.04 1.21 1.34 2zoyB1 ILE 14 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2zoyB1 ILE 14 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 2zoyB1 ASP 15 H 0.02 0.56 -0.12 -0.55 8.40 8.31 2zoyB1 ASP 15 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 2zoyB1 ASP 15 HB2 0.05 0.13 0.18 -0.04 2.71 3.03 2zoyB1 ASP 15 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.65 2zoyB1 TYR 16 H 0.16 0.56 -0.28 -0.55 8.29 8.18 2zoyB1 TYR 16 HA 0.13 0.01 0.35 -0.75 4.56 4.30 2zoyB1 TYR 16 HB2 0.01 0.07 0.08 -0.04 3.06 3.18 2zoyB1 TYR 16 HB3 -0.02 0.13 0.16 -0.04 2.98 3.22 2zoyB1 TYR 16 HD2 -0.02 0.07 -0.19 -0.04 7.15 6.97 2zoyB1 TYR 16 HE2 -0.25 0.05 -0.16 -0.04 6.85 6.45 2zoyB1 ILE 17 H 0.16 0.55 -0.14 -0.55 8.25 8.27 2zoyB1 ILE 17 HA 0.08 -0.06 0.18 -0.75 4.18 3.63 2zoyB1 ILE 17 HB 0.01 -0.13 -0.13 -0.04 1.89 1.60 2zoyB1 ILE 17 HG12 0.01 0.24 0.12 -0.04 1.49 1.83 2zoyB1 ILE 17 HG13 -0.02 -0.00 -0.24 -0.04 1.21 0.91 2zoyB1 ILE 17 HG23 0.09 0.08 -0.04 -0.04 0.93 1.01 2zoyB1 ILE 17 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.73 2zoyB1 GLY 18 H -0.02 0.34 -0.56 -0.55 8.43 7.64 2zoyB1 GLY 18 HA2 -0.06 0.00 0.33 -0.51 4.01 3.78 2zoyB1 GLY 18 HA3 -0.05 0.00 0.25 -0.51 4.01 3.70 2zoyB1 GLU 19 H -0.13 0.34 -0.10 -0.55 8.60 8.16 2zoyB1 GLU 19 HA -0.25 0.07 0.56 -0.75 4.29 3.92 2zoyB1 GLU 19 HB2 -0.31 0.03 0.08 -0.04 2.09 1.84 2zoyB1 GLU 19 HB3 -0.50 -0.06 0.05 -0.04 1.99 1.44 2zoyB1 GLU 19 HG2 -0.13 -0.04 -0.01 -0.04 2.34 2.13 2zoyB1 GLU 19 HG3 -0.08 0.21 0.06 -0.04 2.34 2.49 2zoyB1 TYR 20 H -0.24 0.47 -0.16 -0.55 8.29 7.82 2zoyB1 TYR 20 HA -0.17 0.18 0.92 -0.75 4.56 4.75 2zoyB1 TYR 20 HB2 -0.87 -0.03 0.13 -0.04 3.06 2.25 2zoyB1 TYR 20 HB3 -0.22 -0.08 0.05 -0.04 2.98 2.69 2zoyB1 TYR 20 HD2 -0.54 0.07 0.00 -0.04 7.15 6.63 2zoyB1 TYR 20 HE2 -0.10 -0.01 -0.04 -0.04 6.85 6.66 2zoyB1 SER 21 H 0.03 0.22 0.13 -0.55 8.46 8.30 2zoyB1 SER 21 HA 0.01 0.31 0.47 -0.75 4.49 4.52 2zoyB1 SER 21 HB2 0.02 -0.10 0.18 -0.04 3.95 4.01 2zoyB1 SER 21 HB3 0.02 0.35 -0.09 -0.04 3.93 4.17 2zoyB1 LEU 22 H 0.02 0.25 0.18 -0.55 8.37 8.27 2zoyB1 LEU 22 HA 0.04 0.10 0.51 -0.75 4.35 4.25 2zoyB1 LEU 22 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 2zoyB1 LEU 22 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2zoyB1 LEU 22 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 2zoyB1 LEU 22 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 2zoyB1 LEU 22 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 2zoyB1 GLU 23 H 0.03 0.07 -0.08 -0.55 8.60 8.08 2zoyB1 GLU 23 HA 0.02 0.12 0.39 -0.75 4.29 4.07 2zoyB1 GLU 23 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 2zoyB1 GLU 23 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 2zoyB1 GLU 23 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2zoyB1 GLU 23 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2zoyB1 THR 24 H 0.10 0.09 -0.42 -0.55 8.28 7.50 2zoyB1 THR 24 HA 0.04 0.18 0.66 -0.75 4.39 4.52 2zoyB1 THR 24 HB 0.10 -0.03 0.10 -0.04 4.32 4.44 2zoyB1 THR 24 HG23 0.07 -0.00 -0.10 -0.04 1.22 1.14 2zoyB1 LEU 25 H 0.06 0.30 -0.55 -0.55 8.37 7.64 2zoyB1 LEU 25 HA -0.40 -0.02 0.55 -0.75 4.35 3.73 2zoyB1 LEU 25 HB2 0.06 0.06 0.11 -0.04 1.64 1.82 2zoyB1 LEU 25 HB3 -0.06 0.18 0.19 -0.04 1.64 1.91 2zoyB1 LEU 25 HG -0.23 -0.07 -0.26 -0.04 1.64 1.03 2zoyB1 LEU 25 HD13 -0.39 -0.02 -0.00 -0.04 0.93 0.48 2zoyB1 LEU 25 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.68 2zoyB1 SER 26 H -0.30 0.15 0.26 -0.55 8.46 8.03 2zoyB1 SER 26 HA -0.19 0.22 0.69 -0.75 4.49 4.45 2zoyB1 SER 26 HB2 -0.03 -0.07 0.16 -0.04 3.95 3.97 2zoyB1 SER 26 HB3 -0.06 0.25 -0.25 -0.04 3.93 3.83 2zoyB1 TYR 27 H -0.03 0.23 0.15 -0.55 8.29 8.09 2zoyB1 TYR 27 HA -0.04 0.13 0.40 -0.75 4.56 4.29 2zoyB1 TYR 27 HB2 -0.01 -0.01 0.14 -0.04 3.06 3.14 2zoyB1 TYR 27 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 2zoyB1 TYR 27 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 2zoyB1 TYR 27 HE2 0.08 0.04 -0.13 -0.04 6.85 6.79 2zoyB1 ASP 28 H 0.04 0.08 -0.18 -0.55 8.40 7.79 2zoyB1 ASP 28 HA 0.02 0.11 0.47 -0.75 4.63 4.48 2zoyB1 ASP 28 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2zoyB1 ASP 28 HB3 -0.01 0.09 -0.02 -0.04 2.70 2.72 2zoyB1 SER 29 H -0.11 0.08 -0.07 -0.55 8.46 7.80 2zoyB1 SER 29 HA -0.11 0.12 0.48 -0.75 4.49 4.23 2zoyB1 SER 29 HB2 -0.34 0.05 0.07 -0.04 3.95 3.70 2zoyB1 SER 29 HB3 -0.13 0.05 0.14 -0.04 3.93 3.94 2zoyB1 LEU 30 H -0.21 0.51 -0.17 -0.55 8.37 7.96 2zoyB1 LEU 30 HA -0.23 0.10 0.45 -0.75 4.35 3.91 2zoyB1 LEU 30 HB2 -0.27 -0.01 0.04 -0.04 1.64 1.36 2zoyB1 LEU 30 HB3 -0.11 0.03 0.03 -0.04 1.64 1.54 2zoyB1 LEU 30 HG -0.05 -0.02 -0.16 -0.04 1.64 1.36 2zoyB1 LEU 30 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.77 2zoyB1 LEU 30 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.60 2zoyB1 ALA 31 H -0.03 0.32 -0.35 -0.55 8.40 7.80 2zoyB1 ALA 31 HA 0.02 0.01 0.36 -0.75 4.34 3.98 2zoyB1 ALA 31 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 2zoyB1 GLU 32 H -0.03 0.38 -0.20 -0.55 8.60 8.20 2zoyB1 GLU 32 HA -0.00 0.04 0.39 -0.75 4.29 3.96 2zoyB1 GLU 32 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2zoyB1 GLU 32 HB3 -0.04 0.11 0.18 -0.04 1.99 2.20 2zoyB1 GLU 32 HG2 0.01 0.05 -0.22 -0.04 2.34 2.13 2zoyB1 GLU 32 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 2zoyB1 ALA 33 H -0.04 0.39 -0.22 -0.55 8.40 7.99 2zoyB1 ALA 33 HA 0.04 0.05 0.37 -0.75 4.34 4.05 2zoyB1 ALA 33 HB3 0.05 -0.01 0.08 -0.04 1.41 1.48 2zoyB1 THR 34 H -0.01 0.48 -0.20 -0.55 8.28 8.00 2zoyB1 THR 34 HA 0.01 0.16 0.71 -0.75 4.39 4.51 2zoyB1 THR 34 HB 0.00 -0.06 0.05 -0.04 4.32 4.28 2zoyB1 THR 34 HG23 -0.01 0.02 0.01 -0.04 1.22 1.19 2zoyB1 GLY 35 H 0.00 0.49 -0.19 -0.55 8.43 8.20 2zoyB1 GLY 35 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2zoyB1 GLY 35 HA3 0.01 0.07 0.56 -0.51 4.01 4.14 2zoyB1 LEU 36 H 0.01 0.01 -0.35 -0.55 8.37 7.49 2zoyB1 LEU 36 HA 0.01 0.11 0.62 -0.75 4.35 4.34 2zoyB1 LEU 36 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.58 2zoyB1 LEU 36 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 2zoyB1 LEU 36 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 2zoyB1 LEU 36 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 2zoyB1 LEU 36 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 2zoyB1 SER 37 H 0.02 0.08 0.15 -0.55 8.46 8.17 2zoyB1 SER 37 HA 0.01 0.19 0.50 -0.75 4.49 4.45 2zoyB1 SER 37 HB2 0.01 -0.04 0.14 -0.04 3.95 4.03 2zoyB1 SER 37 HB3 0.01 0.17 0.14 -0.04 3.93 4.20 2zoyB1 LYS 38 H 0.01 0.22 0.17 -0.55 8.42 8.26 2zoyB1 LYS 38 HA 0.06 0.15 0.37 -0.75 4.32 4.15 2zoyB1 LYS 38 HB2 0.02 0.07 0.10 -0.04 1.87 2.01 2zoyB1 LYS 38 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.80 2zoyB1 LYS 38 HG2 -0.16 0.01 -0.12 -0.04 1.46 1.15 2zoyB1 LYS 38 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 2zoyB1 LYS 38 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 2zoyB1 LYS 38 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 2zoyB1 LYS 38 HE2 0.06 -0.11 -0.16 -0.04 2.99 2.74 2zoyB1 LYS 38 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 2zoyB1 SER 39 H 0.00 0.05 -0.26 -0.55 8.46 7.70 2zoyB1 SER 39 HA -0.02 0.12 0.37 -0.75 4.49 4.20 2zoyB1 SER 39 HB2 -0.01 0.03 0.06 -0.04 3.95 4.00 2zoyB1 SER 39 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 2zoyB1 GLY 40 H 0.04 0.04 -0.21 -0.55 8.43 7.76 2zoyB1 GLY 40 HA2 0.10 0.07 0.33 -0.51 4.01 4.00 2zoyB1 GLY 40 HA3 0.09 0.03 0.26 -0.51 4.01 3.88 2zoyB1 LEU 41 H 0.12 0.36 -0.46 -0.55 8.37 7.84 2zoyB1 LEU 41 HA 0.26 0.04 0.38 -0.75 4.35 4.27 2zoyB1 LEU 41 HB2 0.17 0.08 0.09 -0.04 1.64 1.94 2zoyB1 LEU 41 HB3 0.40 0.00 -0.08 -0.04 1.64 1.92 2zoyB1 LEU 41 HG 0.17 -0.02 -0.09 -0.04 1.64 1.65 2zoyB1 LEU 41 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 2zoyB1 LEU 41 HD23 0.12 -0.01 -0.23 -0.04 0.89 0.73 2zoyB1 ILE 42 H 0.05 0.48 -0.08 -0.55 8.25 8.15 2zoyB1 ILE 42 HA 0.14 0.27 0.22 -0.75 4.18 4.05 2zoyB1 ILE 42 HB -0.05 0.06 0.09 -0.04 1.89 1.95 2zoyB1 ILE 42 HG12 -1.00 -0.03 -0.00 -0.04 1.49 0.42 2zoyB1 ILE 42 HG13 -0.41 0.24 0.12 -0.04 1.21 1.11 2zoyB1 ILE 42 HG23 -0.07 0.00 -0.07 -0.04 0.93 0.76 2zoyB1 ILE 42 HD13 -0.33 -0.04 -0.04 -0.04 0.88 0.43 2zoyB1 TYR 43 H 0.21 0.35 -0.42 -0.55 8.29 7.88 2zoyB1 TYR 43 HA -0.07 0.02 0.33 -0.75 4.56 4.09 2zoyB1 TYR 43 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 2zoyB1 TYR 43 HB3 -0.01 0.16 0.08 -0.04 2.98 3.16 2zoyB1 TYR 43 HD2 -0.74 0.01 -0.14 -0.04 7.15 6.25 2zoyB1 TYR 43 HE2 -0.33 -0.03 -0.04 -0.04 6.85 6.41 2zoyB1 HIS 44 H 0.31 0.31 -0.34 -0.55 8.41 8.15 2zoyB1 HIS 44 HA -0.36 0.09 0.67 -0.75 4.63 4.27 2zoyB1 HIS 44 HB2 -0.03 0.10 0.08 -0.04 3.26 3.37 2zoyB1 HIS 44 HB3 -0.58 -0.10 0.03 -0.04 3.20 2.51 2zoyB1 HIS 44 HD2 0.01 -0.11 -0.01 -0.04 6.97 6.82 2zoyB1 HIS 44 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2zoyB1 PHE 45 H 0.18 0.50 -0.18 -0.55 8.34 8.28 2zoyB1 PHE 45 HA 0.07 0.11 0.69 -0.75 4.62 4.73 2zoyB1 PHE 45 HB2 0.17 0.01 0.05 -0.04 3.15 3.34 2zoyB1 PHE 45 HB3 0.09 -0.11 -0.04 -0.04 3.06 2.96 2zoyB1 PHE 45 HD2 0.08 0.02 -0.16 -0.04 7.28 7.17 2zoyB1 PHE 45 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 2zoyB1 PHE 45 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 2zoyB1 PRO 46 HA 0.06 0.15 0.45 -0.51 4.44 4.59 2zoyB1 PRO 46 HB2 0.03 -0.05 0.01 -0.04 2.28 2.23 2zoyB1 PRO 46 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 2zoyB1 PRO 46 HG2 0.07 -0.12 0.03 -0.04 2.03 1.98 2zoyB1 PRO 46 HG3 -0.01 0.06 0.03 -0.04 2.03 2.06 2zoyB1 PRO 46 HD2 0.04 0.07 0.10 -0.04 3.68 3.85 2zoyB1 PRO 46 HD3 -0.09 0.27 -0.15 -0.04 3.65 3.65 2zoyB1 SER 47 H 0.23 0.14 -0.31 -0.55 8.46 7.98 2zoyB1 SER 47 HA 0.26 0.23 0.76 -0.75 4.49 4.99 2zoyB1 SER 47 HB2 0.14 -0.03 0.15 -0.04 3.95 4.17 2zoyB1 SER 47 HB3 0.12 0.17 -0.15 -0.04 3.93 4.02 2zoyB1 ARG 48 H 0.17 0.23 0.16 -0.55 8.46 8.47 2zoyB1 ARG 48 HA -0.17 0.12 0.43 -0.75 4.34 3.97 2zoyB1 ARG 48 HB2 -0.05 0.01 0.15 -0.04 1.90 1.97 2zoyB1 ARG 48 HB3 0.05 0.01 0.12 -0.04 1.80 1.93 2zoyB1 ARG 48 HG2 -0.04 0.01 -0.10 -0.04 1.67 1.50 2zoyB1 ARG 48 HG3 -0.20 -0.01 0.04 -0.04 1.67 1.46 2zoyB1 ARG 48 HD2 -0.09 -0.10 0.08 -0.04 3.22 3.07 2zoyB1 ARG 48 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.21 2zoyB1 HIS 49 H 0.19 0.09 -0.11 -0.55 8.41 8.04 2zoyB1 HIS 49 HA 0.17 0.12 0.36 -0.75 4.63 4.52 2zoyB1 HIS 49 HB2 0.03 0.06 0.09 -0.04 3.26 3.39 2zoyB1 HIS 49 HB3 0.03 -0.04 0.04 -0.04 3.20 3.19 2zoyB1 HIS 49 HD2 -0.03 0.02 -0.23 -0.04 6.97 6.68 2zoyB1 HIS 49 HE1 -1.81 -0.05 -0.01 -0.04 7.75 5.83 2zoyB1 ALA 50 H 0.20 0.03 -0.37 -0.55 8.40 7.72 2zoyB1 ALA 50 HA 0.14 0.06 0.36 -0.75 4.34 4.14 2zoyB1 ALA 50 HB3 0.21 0.03 0.04 -0.04 1.41 1.64 2zoyB1 LEU 51 H 0.06 0.39 -0.24 -0.55 8.37 8.04 2zoyB1 LEU 51 HA -0.46 0.05 0.39 -0.75 4.35 3.57 2zoyB1 LEU 51 HB2 -0.18 0.03 0.05 -0.04 1.64 1.50 2zoyB1 LEU 51 HB3 -0.20 0.11 0.16 -0.04 1.64 1.68 2zoyB1 LEU 51 HG -0.33 0.01 -0.36 -0.04 1.64 0.92 2zoyB1 LEU 51 HD13 -0.68 -0.00 -0.06 -0.04 0.93 0.15 2zoyB1 LEU 51 HD23 -0.33 -0.01 -0.13 -0.04 0.89 0.38 2zoyB1 LEU 52 H -0.10 0.58 -0.09 -0.55 8.37 8.21 2zoyB1 LEU 52 HA -0.25 0.03 0.41 -0.75 4.35 3.78 2zoyB1 LEU 52 HB2 -0.10 0.10 0.17 -0.04 1.64 1.77 2zoyB1 LEU 52 HB3 -0.59 -0.02 -0.04 -0.04 1.64 0.95 2zoyB1 LEU 52 HG -0.23 -0.00 0.01 -0.04 1.64 1.38 2zoyB1 LEU 52 HD13 -0.13 0.07 -0.02 -0.04 0.93 0.81 2zoyB1 LEU 52 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 2zoyB1 LEU 53 H 0.03 0.63 -0.09 -0.55 8.37 8.39 2zoyB1 LEU 53 HA 0.32 -0.01 0.36 -0.75 4.35 4.26 2zoyB1 LEU 53 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 2zoyB1 LEU 53 HB3 0.09 0.13 0.13 -0.04 1.64 1.94 2zoyB1 LEU 53 HG 0.10 0.00 -0.20 -0.04 1.64 1.50 2zoyB1 LEU 53 HD13 0.15 -0.04 -0.06 -0.04 0.93 0.94 2zoyB1 LEU 53 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 2zoyB1 GLY 54 H 0.02 0.56 -0.30 -0.55 8.43 8.17 2zoyB1 GLY 54 HA2 0.08 -0.02 0.38 -0.51 4.01 3.94 2zoyB1 GLY 54 HA3 0.08 0.09 0.30 -0.51 4.01 3.97 2zoyB1 MET 55 H -0.17 0.43 -0.23 -0.55 8.47 7.95 2zoyB1 MET 55 HA -0.13 0.00 0.43 -0.75 4.52 4.07 2zoyB1 MET 55 HB2 -0.33 0.15 0.16 -0.04 2.15 2.09 2zoyB1 MET 55 HB3 -0.21 -0.05 0.01 -0.04 2.03 1.74 2zoyB1 MET 55 HG2 -0.19 0.00 0.02 -0.04 2.63 2.42 2zoyB1 MET 55 HG3 -0.27 0.15 0.06 -0.04 2.56 2.46 2zoyB1 MET 55 HE3 -0.12 0.01 -0.23 -0.04 2.10 1.71 2zoyB1 HIS 56 H -0.12 0.49 -0.09 -0.55 8.41 8.14 2zoyB1 HIS 56 HA -0.03 0.02 0.41 -0.75 4.63 4.27 2zoyB1 HIS 56 HB2 -0.03 0.11 0.21 -0.04 3.26 3.51 2zoyB1 HIS 56 HB3 -0.18 -0.01 0.01 -0.04 3.20 2.98 2zoyB1 HIS 56 HD2 -0.45 -0.02 -0.28 -0.04 6.97 6.17 2zoyB1 HIS 56 HE1 0.04 0.37 -0.03 -0.04 7.75 8.08 2zoyB1 GLU 57 H -0.03 0.67 -0.04 -0.55 8.60 8.66 2zoyB1 GLU 57 HA -0.22 0.06 0.39 -0.75 4.29 3.77 2zoyB1 GLU 57 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 2zoyB1 GLU 57 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 2zoyB1 GLU 57 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.30 2zoyB1 GLU 57 HG3 0.03 0.27 0.08 -0.04 2.34 2.67 2zoyB1 LEU 58 H -0.09 0.53 -0.26 -0.55 8.37 8.01 2zoyB1 LEU 58 HA -0.04 0.01 0.47 -0.75 4.35 4.04 2zoyB1 LEU 58 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2zoyB1 LEU 58 HB3 -0.05 0.11 0.14 -0.04 1.64 1.79 2zoyB1 LEU 58 HG -0.01 -0.00 -0.21 -0.04 1.64 1.38 2zoyB1 LEU 58 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 2zoyB1 LEU 58 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2zoyB1 LEU 59 H -0.14 0.55 -0.08 -0.55 8.37 8.15 2zoyB1 LEU 59 HA 0.02 0.01 0.46 -0.75 4.35 4.08 2zoyB1 LEU 59 HB2 -0.00 0.19 0.20 -0.04 1.64 1.99 2zoyB1 LEU 59 HB3 0.26 0.01 -0.03 -0.04 1.64 1.84 2zoyB1 LEU 59 HG 0.19 -0.03 0.03 -0.04 1.64 1.79 2zoyB1 LEU 59 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2zoyB1 LEU 59 HD23 0.15 0.00 -0.04 -0.04 0.89 0.95 2zoyB1 ALA 60 H -0.65 0.60 -0.16 -0.55 8.40 7.65 2zoyB1 ALA 60 HA -0.26 0.01 0.43 -0.75 4.34 3.77 2zoyB1 ALA 60 HB3 -0.64 0.01 0.08 -0.04 1.41 0.82 2zoyB1 ASP 61 H -0.12 0.51 -0.24 -0.55 8.40 8.01 2zoyB1 ASP 61 HA 0.01 0.01 0.45 -0.75 4.63 4.34 2zoyB1 ASP 61 HB2 -0.02 0.08 0.14 -0.04 2.71 2.86 2zoyB1 ASP 61 HB3 -0.02 0.09 0.17 -0.04 2.70 2.90 2zoyB1 ASP 62 H 0.01 0.60 -0.10 -0.55 8.40 8.37 2zoyB1 ASP 62 HA 0.04 -0.01 0.41 -0.75 4.63 4.31 2zoyB1 ASP 62 HB2 0.09 0.14 0.20 -0.04 2.71 3.09 2zoyB1 ASP 62 HB3 0.08 -0.04 0.01 -0.04 2.70 2.71 2zoyB1 TRP 63 H 0.25 0.50 -0.24 -0.55 7.97 7.92 2zoyB1 TRP 63 HA -0.06 0.02 0.41 -0.75 4.62 4.24 2zoyB1 TRP 63 HB2 0.10 0.04 0.11 -0.04 3.23 3.43 2zoyB1 TRP 63 HB3 0.03 0.11 0.10 -0.04 3.23 3.42 2zoyB1 TRP 63 HD1 -0.10 -0.03 0.03 -0.04 7.22 7.08 2zoyB1 TRP 63 HE1 -0.17 0.04 -0.07 -0.04 10.20 9.95 2zoyB1 TRP 63 HE3 0.19 0.00 -0.06 -0.04 7.59 7.68 2zoyB1 TRP 63 HZ2 -0.15 0.05 -0.05 -0.04 7.44 7.25 2zoyB1 TRP 63 HZ3 0.14 -0.06 -0.07 -0.04 7.13 7.10 2zoyB1 TRP 63 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 2zoyB1 ASP 64 H 0.05 0.49 -0.12 -0.55 8.40 8.28 2zoyB1 ASP 64 HA -0.49 0.02 0.39 -0.75 4.63 3.80 2zoyB1 ASP 64 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 2zoyB1 ASP 64 HB3 0.01 0.09 0.17 -0.04 2.70 2.93 2zoyB1 LYS 65 H -0.03 0.59 -0.18 -0.55 8.42 8.25 2zoyB1 LYS 65 HA -0.03 -0.00 0.43 -0.75 4.32 3.96 2zoyB1 LYS 65 HB2 0.00 0.15 0.17 -0.04 1.87 2.15 2zoyB1 LYS 65 HB3 -0.00 -0.05 -0.00 -0.04 1.79 1.69 2zoyB1 LYS 65 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2zoyB1 LYS 65 HG3 0.01 0.21 0.06 -0.04 1.46 1.69 2zoyB1 LYS 65 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2zoyB1 LYS 65 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2zoyB1 LYS 65 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.88 2zoyB1 LYS 65 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 2zoyB1 GLU 66 H -0.05 0.57 -0.07 -0.55 8.60 8.50 2zoyB1 GLU 66 HA -0.04 -0.01 0.41 -0.75 4.29 3.89 2zoyB1 GLU 66 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 2zoyB1 GLU 66 HB3 0.06 0.12 0.18 -0.04 1.99 2.31 2zoyB1 GLU 66 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.09 2zoyB1 GLU 66 HG3 0.01 -0.06 0.02 -0.04 2.34 2.28 2zoyB1 LEU 67 H -0.52 0.60 -0.23 -0.55 8.37 7.68 2zoyB1 LEU 67 HA -0.55 0.01 0.38 -0.75 4.35 3.43 2zoyB1 LEU 67 HB2 -1.52 0.15 0.17 -0.04 1.64 0.40 2zoyB1 LEU 67 HB3 -2.91 -0.04 -0.08 -0.04 1.64 -1.43 2zoyB1 LEU 67 HG -2.58 -0.02 -0.06 -0.04 1.64 -1.07 2zoyB1 LEU 67 HD13 -0.63 -0.04 -0.20 -0.04 0.93 0.03 2zoyB1 LEU 67 HD23 -2.62 0.06 -0.13 -0.04 0.89 -1.84 2zoyB1 ARG 68 H -0.24 0.59 -0.03 -0.55 8.46 8.23 2zoyB1 ARG 68 HA 0.19 -0.01 0.43 -0.75 4.34 4.19 2zoyB1 ARG 68 HB2 0.01 0.08 0.17 -0.04 1.90 2.12 2zoyB1 ARG 68 HB3 0.07 -0.07 0.03 -0.04 1.80 1.80 2zoyB1 ARG 68 HG2 0.28 -0.06 0.05 -0.04 1.67 1.89 2zoyB1 ARG 68 HG3 0.19 0.22 0.11 -0.04 1.67 2.16 2zoyB1 ARG 68 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.13 2zoyB1 ARG 68 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.20 2zoyB1 ASP 69 H -0.07 0.56 -0.27 -0.55 8.40 8.07 2zoyB1 ASP 69 HA -0.00 -0.01 0.41 -0.75 4.63 4.28 2zoyB1 ASP 69 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2zoyB1 ASP 69 HB3 -0.03 0.11 0.13 -0.04 2.70 2.87 2zoyB1 ILE 70 H -0.07 0.36 -0.21 -0.55 8.25 7.78 2zoyB1 ILE 70 HA -0.00 0.22 1.00 -0.75 4.18 4.64 2zoyB1 ILE 70 HB -0.01 -0.09 0.10 -0.04 1.89 1.85 2zoyB1 ILE 70 HG12 -0.10 0.30 0.13 -0.04 1.49 1.78 2zoyB1 ILE 70 HG13 -0.05 -0.04 -0.19 -0.04 1.21 0.89 2zoyB1 ILE 70 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.80 2zoyB1 ILE 70 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2zoyB1 THR 71 H 0.01 0.42 -0.13 -0.55 8.28 8.03 2zoyB1 THR 71 HA 0.06 -0.03 0.45 -0.75 4.39 4.11 2zoyB1 THR 71 HB 0.17 0.08 0.09 -0.04 4.32 4.62 2zoyB1 THR 71 HG23 0.14 -0.07 -0.46 -0.04 1.22 0.79 2zoyB1 ARG 72 H 0.04 0.11 0.19 -0.55 8.46 8.25 2zoyB1 ARG 72 HA 0.03 0.14 0.42 -0.75 4.34 4.17 2zoyB1 ARG 72 HB2 0.03 -0.09 0.12 -0.04 1.90 1.91 2zoyB1 ARG 72 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 2zoyB1 ARG 72 HG2 0.02 0.07 0.04 -0.04 1.67 1.75 2zoyB1 ARG 72 HG3 0.03 0.08 0.16 -0.04 1.67 1.89 2zoyB1 ARG 72 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 2zoyB1 ARG 72 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 2zoyB1 ASP 73 H 0.04 0.07 -0.20 -0.55 8.40 7.77 2zoyB1 ASP 73 HA 0.02 0.27 0.74 -0.75 4.63 4.90 2zoyB1 ASP 73 HB2 0.01 0.11 -0.11 -0.04 2.71 2.68 2zoyB1 ASP 73 HB3 0.02 -0.09 0.16 -0.04 2.70 2.74 2zoyB1 PRO 74 HA -0.01 0.10 0.36 -0.51 4.44 4.39 2zoyB1 PRO 74 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 2zoyB1 PRO 74 HB3 0.04 0.11 0.08 -0.04 2.02 2.21 2zoyB1 PRO 74 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 2zoyB1 PRO 74 HG3 0.01 0.08 0.03 -0.04 2.03 2.12 2zoyB1 PRO 74 HD2 0.01 0.10 0.15 -0.04 3.68 3.90 2zoyB1 PRO 74 HD3 0.04 0.33 -0.04 -0.04 3.65 3.93 2zoyB1 GLU 75 H -0.02 0.03 -0.46 -0.55 8.60 7.61 2zoyB1 GLU 75 HA -0.07 0.23 0.75 -0.75 4.29 4.45 2zoyB1 GLU 75 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.01 2zoyB1 GLU 75 HB3 -0.03 -0.00 0.10 -0.04 1.99 2.01 2zoyB1 GLU 75 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.13 2zoyB1 GLU 75 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.26 2zoyB1 ASP 76 H -0.02 0.50 -0.19 -0.55 8.40 8.14 2zoyB1 ASP 76 HA -0.01 0.22 0.86 -0.75 4.63 4.94 2zoyB1 ASP 76 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2zoyB1 ASP 76 HB3 0.01 0.01 0.24 -0.04 2.70 2.92 2zoyB1 PRO 77 HA -0.03 0.17 0.40 -0.51 4.44 4.46 2zoyB1 PRO 77 HB2 0.03 -0.03 0.08 -0.04 2.28 2.31 2zoyB1 PRO 77 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 2zoyB1 PRO 77 HG2 -0.00 0.02 0.10 -0.04 2.03 2.12 2zoyB1 PRO 77 HG3 -0.04 0.12 0.06 -0.04 2.03 2.14 2zoyB1 PRO 77 HD2 0.00 0.02 0.25 -0.04 3.68 3.92 2zoyB1 PRO 77 HD3 -0.02 0.47 0.36 -0.04 3.65 4.42 2zoyB1 LEU 78 H 0.03 0.13 -0.14 -0.55 8.37 7.83 2zoyB1 LEU 78 HA 0.04 0.13 0.52 -0.75 4.35 4.29 2zoyB1 LEU 78 HB2 0.03 -0.03 0.08 -0.04 1.64 1.68 2zoyB1 LEU 78 HB3 0.03 0.07 -0.04 -0.04 1.64 1.66 2zoyB1 LEU 78 HG 0.05 0.05 0.03 -0.04 1.64 1.72 2zoyB1 LEU 78 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 2zoyB1 LEU 78 HD23 0.05 0.01 0.00 -0.04 0.89 0.92 2zoyB1 GLU 79 H 0.03 0.16 -0.27 -0.55 8.60 7.98 2zoyB1 GLU 79 HA 0.04 0.09 0.54 -0.75 4.29 4.22 2zoyB1 GLU 79 HB2 0.03 0.30 0.23 -0.04 2.09 2.62 2zoyB1 GLU 79 HB3 0.05 -0.17 0.06 -0.04 1.99 1.88 2zoyB1 GLU 79 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 2zoyB1 GLU 79 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 2zoyB1 ARG 80 H 0.05 0.50 -0.06 -0.55 8.46 8.39 2zoyB1 ARG 80 HA 0.33 0.03 0.41 -0.75 4.34 4.36 2zoyB1 ARG 80 HB2 0.02 0.09 0.15 -0.04 1.90 2.12 2zoyB1 ARG 80 HB3 0.10 0.05 0.06 -0.04 1.80 1.96 2zoyB1 ARG 80 HG2 -0.11 -0.06 0.01 -0.04 1.67 1.48 2zoyB1 ARG 80 HG3 -0.04 0.14 -0.07 -0.04 1.67 1.67 2zoyB1 ARG 80 HD2 -0.23 0.20 -0.07 -0.04 3.22 3.07 2zoyB1 ARG 80 HD3 -0.19 -0.10 -0.06 -0.04 3.22 2.83 2zoyB1 LEU 81 H 0.07 0.41 -0.24 -0.55 8.37 8.06 2zoyB1 LEU 81 HA 0.10 0.08 0.42 -0.75 4.35 4.20 2zoyB1 LEU 81 HB2 0.05 0.05 0.15 -0.04 1.64 1.85 2zoyB1 LEU 81 HB3 0.05 0.07 0.20 -0.04 1.64 1.91 2zoyB1 LEU 81 HG 0.03 0.01 -0.19 -0.04 1.64 1.44 2zoyB1 LEU 81 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 2zoyB1 LEU 81 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 2zoyB1 ARG 82 H 0.06 0.41 -0.23 -0.55 8.46 8.14 2zoyB1 ARG 82 HA 0.04 0.02 0.44 -0.75 4.34 4.08 2zoyB1 ARG 82 HB2 0.03 0.03 0.16 -0.04 1.90 2.09 2zoyB1 ARG 82 HB3 0.04 0.10 0.23 -0.04 1.80 2.13 2zoyB1 ARG 82 HG2 0.03 0.01 -0.27 -0.04 1.67 1.40 2zoyB1 ARG 82 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 2zoyB1 ARG 82 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 2zoyB1 ARG 82 HD3 0.03 -0.03 0.04 -0.04 3.22 3.22 2zoyB1 ALA 83 H 0.07 0.47 -0.27 -0.55 8.40 8.12 2zoyB1 ALA 83 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 2zoyB1 ALA 83 HB3 -0.02 0.05 0.09 -0.04 1.41 1.48 2zoyB1 VAL 84 H 0.07 0.49 -0.16 -0.55 8.24 8.09 2zoyB1 VAL 84 HA 0.09 -0.02 0.34 -0.75 4.13 3.78 2zoyB1 VAL 84 HB 0.11 0.15 0.19 -0.04 2.12 2.52 2zoyB1 VAL 84 HG13 0.22 -0.03 -0.17 -0.04 0.97 0.95 2zoyB1 VAL 84 HG23 0.12 0.08 -0.03 -0.04 0.95 1.07 2zoyB1 VAL 85 H 0.06 0.61 -0.11 -0.55 8.24 8.25 2zoyB1 VAL 85 HA 0.04 -0.01 0.32 -0.75 4.13 3.72 2zoyB1 VAL 85 HB 0.03 0.09 0.14 -0.04 2.12 2.35 2zoyB1 VAL 85 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.79 2zoyB1 VAL 85 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 2zoyB1 VAL 86 H 0.04 0.66 -0.10 -0.55 8.24 8.29 2zoyB1 VAL 86 HA 0.03 -0.02 0.39 -0.75 4.13 3.78 2zoyB1 VAL 86 HB 0.02 0.11 0.14 -0.04 2.12 2.35 2zoyB1 VAL 86 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 2zoyB1 VAL 86 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2zoyB1 THR 87 H 0.07 0.65 -0.12 -0.55 8.28 8.33 2zoyB1 THR 87 HA 0.09 -0.00 0.45 -0.75 4.39 4.17 2zoyB1 THR 87 HB 0.30 -0.09 0.02 -0.04 4.32 4.51 2zoyB1 THR 87 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 2zoyB1 LEU 88 H 0.07 0.52 -0.23 -0.55 8.37 8.18 2zoyB1 LEU 88 HA -0.10 0.06 0.53 -0.75 4.35 4.10 2zoyB1 LEU 88 HB2 -0.03 0.23 0.09 -0.04 1.64 1.89 2zoyB1 LEU 88 HB3 -0.07 0.04 -0.06 -0.04 1.64 1.51 2zoyB1 LEU 88 HG -0.94 -0.06 -0.02 -0.04 1.64 0.58 2zoyB1 LEU 88 HD13 -0.78 -0.00 -0.09 -0.04 0.93 0.02 2zoyB1 LEU 88 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 2zoyB1 ALA 89 H 0.06 0.31 -0.47 -0.55 8.40 7.75 2zoyB1 ALA 89 HA 0.07 -0.01 0.35 -0.75 4.34 4.00 2zoyB1 ALA 89 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2zoyB1 GLU 90 H 0.10 0.25 -0.43 -0.55 8.60 7.98 2zoyB1 GLU 90 HA 0.04 -0.05 0.56 -0.75 4.29 4.09 2zoyB1 GLU 90 HB2 0.05 -0.06 0.05 -0.04 2.09 2.09 2zoyB1 GLU 90 HB3 0.09 0.15 0.08 -0.04 1.99 2.28 2zoyB1 GLU 90 HG2 0.05 0.25 -0.29 -0.04 2.34 2.30 2zoyB1 GLU 90 HG3 0.03 -0.11 0.01 -0.04 2.34 2.23 2zoyB1 ASN 91 H 0.02 -0.01 0.15 -0.55 8.53 8.14 2zoyB1 ASN 91 HA -0.03 0.21 0.44 -0.75 4.76 4.62 2zoyB1 ASN 91 HB2 -0.02 -0.04 0.17 -0.04 2.88 2.95 2zoyB1 ASN 91 HB3 -0.02 -0.09 0.10 -0.04 2.79 2.74 2zoyB1 ASN 91 HD21 -0.23 -0.03 -0.04 -0.04 7.03 6.69 2zoyB1 ASN 91 HD22 -0.07 -0.09 -0.03 -0.04 7.74 7.52 2zoyB1 VAL 92 H -0.43 0.52 0.34 -0.55 8.24 8.13 2zoyB1 VAL 92 HA -0.29 0.04 0.47 -0.75 4.13 3.60 2zoyB1 VAL 92 HB -2.36 0.09 0.09 -0.04 2.12 -0.10 2zoyB1 VAL 92 HG13 -0.45 0.01 -0.01 -0.04 0.97 0.48 2zoyB1 VAL 92 HG23 -0.34 0.02 -0.05 -0.04 0.95 0.55 2zoyB1 SER 93 H -0.08 0.06 0.17 -0.55 8.46 8.07 2zoyB1 SER 93 HA 0.02 0.18 0.57 -0.75 4.49 4.50 2zoyB1 SER 93 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2zoyB1 SER 93 HB3 -0.00 0.12 0.12 -0.04 3.93 4.13 2zoyB1 ARG 94 H 0.03 0.18 0.16 -0.55 8.46 8.28 2zoyB1 ARG 94 HA -0.21 0.09 0.37 -0.75 4.34 3.83 2zoyB1 ARG 94 HB2 0.08 0.04 0.15 -0.04 1.90 2.13 2zoyB1 ARG 94 HB3 -0.02 0.02 0.15 -0.04 1.80 1.91 2zoyB1 ARG 94 HG2 -0.06 -0.01 -0.13 -0.04 1.67 1.43 2zoyB1 ARG 94 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.60 2zoyB1 ARG 94 HD2 0.03 -0.04 0.05 -0.04 3.22 3.22 2zoyB1 ARG 94 HD3 -0.03 0.23 0.08 -0.04 3.22 3.45 2zoyB1 PRO 95 HA -0.06 0.08 0.32 -0.51 4.44 4.27 2zoyB1 PRO 95 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 2zoyB1 PRO 95 HB3 -0.02 0.25 0.05 -0.04 2.02 2.26 2zoyB1 PRO 95 HG2 -0.02 0.06 0.00 -0.04 2.03 2.03 2zoyB1 PRO 95 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 2zoyB1 PRO 95 HD2 -0.03 0.01 -0.06 -0.04 3.68 3.56 2zoyB1 PRO 95 HD3 -0.03 0.10 0.16 -0.04 3.65 3.84 2zoyB1 GLU 96 H -0.05 0.15 -0.30 -0.55 8.60 7.85 2zoyB1 GLU 96 HA 0.02 0.05 0.44 -0.75 4.29 4.05 2zoyB1 GLU 96 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 2zoyB1 GLU 96 HB3 -0.05 0.07 0.09 -0.04 1.99 2.06 2zoyB1 GLU 96 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.13 2zoyB1 GLU 96 HG3 0.20 -0.04 0.03 -0.04 2.34 2.49 2zoyB1 LEU 97 H -0.20 0.59 -0.16 -0.55 8.37 8.06 2zoyB1 LEU 97 HA -0.23 0.04 0.42 -0.75 4.35 3.82 2zoyB1 LEU 97 HB2 -0.51 0.05 -0.00 -0.04 1.64 1.14 2zoyB1 LEU 97 HB3 -0.44 0.09 0.08 -0.04 1.64 1.34 2zoyB1 LEU 97 HG -0.31 -0.03 -0.19 -0.04 1.64 1.07 2zoyB1 LEU 97 HD13 -0.26 -0.01 0.02 -0.04 0.93 0.63 2zoyB1 LEU 97 HD23 -0.81 0.01 -0.04 -0.04 0.89 0.01 2zoyB1 LEU 98 H -0.15 0.58 -0.14 -0.55 8.37 8.12 2zoyB1 LEU 98 HA -0.10 0.03 0.41 -0.75 4.35 3.94 2zoyB1 LEU 98 HB2 -0.08 0.15 0.12 -0.04 1.64 1.79 2zoyB1 LEU 98 HB3 -0.06 -0.09 -0.06 -0.04 1.64 1.39 2zoyB1 LEU 98 HG -0.06 -0.09 0.03 -0.04 1.64 1.48 2zoyB1 LEU 98 HD13 -0.12 0.03 -0.01 -0.04 0.93 0.80 2zoyB1 LEU 98 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2zoyB1 LEU 99 H -0.06 0.48 -0.25 -0.55 8.37 7.99 2zoyB1 LEU 99 HA -0.03 -0.02 0.43 -0.75 4.35 3.97 2zoyB1 LEU 99 HB2 -0.01 0.17 0.19 -0.04 1.64 1.95 2zoyB1 LEU 99 HB3 0.10 -0.01 -0.08 -0.04 1.64 1.61 2zoyB1 LEU 99 HG -0.58 -0.06 -0.05 -0.04 1.64 0.90 2zoyB1 LEU 99 HD13 -0.16 -0.00 -0.03 -0.04 0.93 0.69 2zoyB1 LEU 99 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.67 2zoyB1 LEU 100 H -0.09 0.64 -0.12 -0.55 8.37 8.25 2zoyB1 LEU 100 HA -0.29 -0.03 0.39 -0.75 4.35 3.67 2zoyB1 LEU 100 HB2 -0.20 0.19 0.25 -0.04 1.64 1.84 2zoyB1 LEU 100 HB3 -0.20 0.02 -0.02 -0.04 1.64 1.39 2zoyB1 LEU 100 HG -0.42 -0.03 -0.00 -0.04 1.64 1.15 2zoyB1 LEU 100 HD13 -1.22 -0.01 0.01 -0.04 0.93 -0.34 2zoyB1 LEU 100 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 2zoyB1 ILE 101 H -0.09 0.52 -0.25 -0.55 8.25 7.88 2zoyB1 ILE 101 HA -0.06 0.03 0.43 -0.75 4.18 3.84 2zoyB1 ILE 101 HB -0.06 0.10 0.12 -0.04 1.89 2.00 2zoyB1 ILE 101 HG12 -0.08 -0.06 0.01 -0.04 1.49 1.31 2zoyB1 ILE 101 HG13 -0.12 0.23 0.08 -0.04 1.21 1.36 2zoyB1 ILE 101 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2zoyB1 ILE 101 HD13 -0.11 -0.03 -0.06 -0.04 0.88 0.63 2zoyB1 ASP 102 H 0.01 0.34 -0.34 -0.55 8.40 7.87 2zoyB1 ASP 102 HA 0.05 0.07 0.59 -0.75 4.63 4.58 2zoyB1 ASP 102 HB2 0.00 0.12 0.12 -0.04 2.71 2.91 2zoyB1 ASP 102 HB3 0.04 0.04 0.07 -0.04 2.70 2.80 2zoyB1 ALA 103 H 0.07 0.41 -0.26 -0.55 8.40 8.08 2zoyB1 ALA 103 HA 0.07 -0.09 0.30 -0.75 4.34 3.87 2zoyB1 ALA 103 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 2zoyB1 PRO 104 HA 0.07 -0.01 0.34 -0.51 4.44 4.33 2zoyB1 PRO 104 HB2 0.04 0.06 -0.05 -0.04 2.28 2.29 2zoyB1 PRO 104 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 2zoyB1 PRO 104 HG2 -0.00 0.07 0.02 -0.04 2.03 2.08 2zoyB1 PRO 104 HG3 0.01 -0.03 0.00 -0.04 2.03 1.97 2zoyB1 PRO 104 HD2 0.03 0.39 -0.35 -0.04 3.68 3.71 2zoyB1 PRO 104 HD3 0.00 0.26 -0.00 -0.04 3.65 3.87 2zoyB1 SER 105 H 0.18 0.55 -0.61 -0.55 8.46 8.04 2zoyB1 SER 105 HA 0.10 0.04 0.43 -0.75 4.49 4.30 2zoyB1 SER 105 HB2 0.17 -0.10 0.13 -0.04 3.95 4.11 2zoyB1 SER 105 HB3 0.15 0.03 0.12 -0.04 3.93 4.19 2zoyB1 HIS 106 H 0.21 0.53 -0.25 -0.55 8.41 8.35 2zoyB1 HIS 106 HA -0.05 0.18 0.60 -0.75 4.63 4.61 2zoyB1 HIS 106 HB2 -0.14 0.13 -0.33 -0.04 3.26 2.89 2zoyB1 HIS 106 HB3 -0.99 -0.18 0.05 -0.04 3.20 2.03 2zoyB1 HIS 106 HD2 -0.05 0.07 0.06 -0.04 6.97 7.00 2zoyB1 HIS 106 HE1 -0.14 0.03 0.02 -0.04 7.75 7.62 2zoyB1 PRO 107 HA 0.03 0.09 0.44 -0.51 4.44 4.49 2zoyB1 PRO 107 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 2zoyB1 PRO 107 HB3 -0.04 0.08 0.11 -0.04 2.02 2.13 2zoyB1 PRO 107 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 2zoyB1 PRO 107 HG3 -0.17 0.09 0.08 -0.04 2.03 1.98 2zoyB1 PRO 107 HD2 -0.98 0.11 0.25 -0.04 3.68 3.03 2zoyB1 PRO 107 HD3 -0.24 0.22 0.14 -0.04 3.65 3.73 2zoyB1 ASP 108 H 0.48 0.11 -0.34 -0.55 8.40 8.10 2zoyB1 ASP 108 HA 0.07 0.10 0.43 -0.75 4.63 4.47 2zoyB1 ASP 108 HB2 0.04 -0.00 0.07 -0.04 2.71 2.77 2zoyB1 ASP 108 HB3 -0.34 0.03 -0.03 -0.04 2.70 2.32 2zoyB1 PHE 109 H -0.29 0.25 -0.13 -0.55 8.34 7.62 2zoyB1 PHE 109 HA -0.13 0.03 0.46 -0.75 4.62 4.22 2zoyB1 PHE 109 HB2 -0.09 0.37 0.23 -0.04 3.15 3.61 2zoyB1 PHE 109 HB3 -0.79 -0.01 0.05 -0.04 3.06 2.27 2zoyB1 PHE 109 HD2 -0.02 0.08 -0.03 -0.04 7.28 7.26 2zoyB1 PHE 109 HE2 -0.20 0.04 -0.05 -0.04 7.38 7.13 2zoyB1 PHE 109 HZ -0.18 -0.05 -0.00 -0.04 7.32 7.05 2zoyB1 LEU 110 H 0.15 0.42 -0.09 -0.55 8.37 8.30 2zoyB1 LEU 110 HA 0.21 0.06 0.37 -0.75 4.35 4.24 2zoyB1 LEU 110 HB2 0.09 -0.00 0.12 -0.04 1.64 1.81 2zoyB1 LEU 110 HB3 0.10 -0.01 -0.07 -0.04 1.64 1.62 2zoyB1 LEU 110 HG 0.07 -0.01 -0.05 -0.04 1.64 1.61 2zoyB1 LEU 110 HD13 0.09 0.08 -0.35 -0.04 0.93 0.71 2zoyB1 LEU 110 HD23 0.05 0.01 -0.11 -0.04 0.89 0.79 2zoyB1 ASN 111 H 0.11 0.56 -0.26 -0.55 8.53 8.39 2zoyB1 ASN 111 HA 0.10 -0.01 0.40 -0.75 4.76 4.50 2zoyB1 ASN 111 HB2 0.06 0.11 0.14 -0.04 2.88 3.15 2zoyB1 ASN 111 HB3 0.07 0.09 0.10 -0.04 2.79 3.01 2zoyB1 ASN 111 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.97 2zoyB1 ASN 111 HD22 0.05 0.02 -0.09 -0.04 7.74 7.68 2zoyB1 ALA 112 H 0.11 0.39 -0.28 -0.55 8.40 8.07 2zoyB1 ALA 112 HA 0.01 0.01 0.40 -0.75 4.34 4.00 2zoyB1 ALA 112 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 2zoyB1 TRP 113 H 0.29 0.38 -0.31 -0.55 7.97 7.79 2zoyB1 TRP 113 HA 0.15 0.07 0.57 -0.75 4.62 4.66 2zoyB1 TRP 113 HB2 0.08 0.14 0.13 -0.04 3.23 3.55 2zoyB1 TRP 113 HB3 0.12 -0.05 0.01 -0.04 3.23 3.27 2zoyB1 TRP 113 HD1 0.00 0.19 -0.00 -0.04 7.22 7.37 2zoyB1 TRP 113 HE1 0.61 -0.04 -0.06 -0.04 10.20 10.67 2zoyB1 TRP 113 HE3 0.17 -0.05 0.04 -0.04 7.59 7.71 2zoyB1 TRP 113 HZ2 0.06 -0.03 -0.03 -0.04 7.44 7.40 2zoyB1 TRP 113 HZ3 0.01 0.04 -0.08 -0.04 7.13 7.06 2zoyB1 TRP 113 HH2 -0.01 -0.00 -0.14 -0.04 7.19 7.00 2zoyB1 ARG 114 H 0.24 0.46 -0.06 -0.55 8.46 8.56 2zoyB1 ARG 114 HA 0.23 -0.02 0.39 -0.75 4.34 4.19 2zoyB1 ARG 114 HB2 0.14 0.11 0.10 -0.04 1.90 2.22 2zoyB1 ARG 114 HB3 0.11 0.08 0.10 -0.04 1.80 2.05 2zoyB1 ARG 114 HG2 0.13 -0.03 0.04 -0.04 1.67 1.76 2zoyB1 ARG 114 HG3 0.07 -0.02 -0.02 -0.04 1.67 1.65 2zoyB1 ARG 114 HD2 0.01 0.01 -0.10 -0.04 3.22 3.09 2zoyB1 ARG 114 HD3 0.08 -0.02 -0.27 -0.04 3.22 2.97 2zoyB1 THR 115 H 0.13 0.47 -0.29 -0.55 8.28 8.03 2zoyB1 THR 115 HA 0.11 -0.00 0.29 -0.75 4.39 4.03 2zoyB1 THR 115 HB 0.07 0.12 0.03 -0.04 4.32 4.50 2zoyB1 THR 115 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 2zoyB1 VAL 116 H 0.21 0.26 -0.35 -0.55 8.24 7.81 2zoyB1 VAL 116 HA 0.23 0.15 0.76 -0.75 4.13 4.52 2zoyB1 VAL 116 HB 0.17 -0.01 0.01 -0.04 2.12 2.25 2zoyB1 VAL 116 HG13 0.46 0.03 0.11 -0.04 0.97 1.52 2zoyB1 VAL 116 HG23 0.15 -0.00 -0.08 -0.04 0.95 0.98 2zoyB1 ASN 117 H 0.38 0.60 0.13 -0.55 8.53 9.10 2zoyB1 ASN 117 HA 0.44 0.01 0.44 -0.75 4.76 4.89 2zoyB1 ASN 117 HB2 0.31 0.02 0.12 -0.04 2.88 3.28 2zoyB1 ASN 117 HB3 0.29 -0.02 -0.01 -0.04 2.79 3.00 2zoyB1 ASN 117 HD21 0.24 -0.02 -0.04 -0.04 7.03 7.18 2zoyB1 ASN 117 HD22 0.25 -0.03 -0.09 -0.04 7.74 7.82 2zoyB1 HIS 118 H 0.29 0.65 -0.08 -0.55 8.41 8.73 2zoyB1 HIS 118 HA 0.09 0.01 0.33 -0.75 4.63 4.31 2zoyB1 HIS 118 HB2 0.08 -0.05 0.08 -0.04 3.26 3.33 2zoyB1 HIS 118 HB3 0.06 0.11 -0.03 -0.04 3.20 3.30 2zoyB1 HIS 118 HD2 -0.00 0.03 -0.12 -0.04 6.97 6.83 2zoyB1 HIS 118 HE1 0.01 -0.07 0.01 -0.04 7.75 7.65 2zoyB1 GLN 119 H 0.12 0.24 -0.67 -0.55 8.47 7.61 2zoyB1 GLN 119 HA -0.31 0.07 0.60 -0.75 4.36 3.97 2zoyB1 GLN 119 HB2 -0.02 0.17 0.13 -0.04 2.15 2.39 2zoyB1 GLN 119 HB3 -0.59 -0.06 0.06 -0.04 2.02 1.40 2zoyB1 GLN 119 HG2 0.05 0.06 0.00 -0.04 2.40 2.47 2zoyB1 GLN 119 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 2zoyB1 GLN 119 HE21 -0.00 -0.06 -0.05 -0.04 6.97 6.82 2zoyB1 GLN 119 HE22 0.14 -0.01 -0.12 -0.04 7.69 7.66 2zoyB1 TRP 120 H 0.15 0.24 -0.08 -0.55 7.97 7.73 2zoyB1 TRP 120 HA -0.11 0.20 1.04 -0.75 4.62 5.01 2zoyB1 TRP 120 HB2 -0.34 -0.02 0.01 -0.04 3.23 2.84 2zoyB1 TRP 120 HB3 -0.27 -0.04 -0.04 -0.04 3.23 2.83 2zoyB1 TRP 120 HD1 -0.23 0.32 -0.00 -0.04 7.22 7.27 2zoyB1 TRP 120 HE1 -0.17 -0.05 -0.01 -0.04 10.20 9.93 2zoyB1 TRP 120 HE3 -0.17 0.03 0.01 -0.04 7.59 7.41 2zoyB1 TRP 120 HZ2 -0.13 -0.01 -0.04 -0.04 7.44 7.22 2zoyB1 TRP 120 HZ3 -0.10 -0.07 0.01 -0.04 7.13 6.93 2zoyB1 TRP 120 HH2 -0.10 0.01 -0.18 -0.04 7.19 6.89 2zoyB1 ILE 121 H 0.21 0.50 0.20 -0.55 8.25 8.62 2zoyB1 ILE 121 HA 0.18 0.07 0.52 -0.75 4.18 4.20 2zoyB1 ILE 121 HB 0.20 0.01 0.02 -0.04 1.89 2.08 2zoyB1 ILE 121 HG12 0.36 -0.02 0.16 -0.04 1.49 1.95 2zoyB1 ILE 121 HG13 0.27 -0.06 0.01 -0.04 1.21 1.39 2zoyB1 ILE 121 HG23 0.20 0.03 -0.08 -0.04 0.93 1.04 2zoyB1 ILE 121 HD13 0.41 0.00 -0.07 -0.04 0.88 1.18 2zoyB1 PRO 122 HA 0.07 -0.01 0.38 -0.51 4.44 4.37 2zoyB1 PRO 122 HB2 0.34 -0.02 -0.02 -0.04 2.28 2.55 2zoyB1 PRO 122 HB3 0.12 -0.02 0.00 -0.04 2.02 2.07 2zoyB1 PRO 122 HG2 0.03 0.03 0.00 -0.04 2.03 2.06 2zoyB1 PRO 122 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 2zoyB1 PRO 122 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 2zoyB1 PRO 122 HD3 0.10 0.24 0.27 -0.04 3.65 4.22 2zoyB1 ASP 123 H 0.04 0.06 0.15 -0.55 8.40 8.10 2zoyB1 ASP 123 HA 0.05 0.08 0.42 -0.75 4.63 4.43 2zoyB1 ASP 123 HB2 -0.00 0.11 0.15 -0.04 2.71 2.92 2zoyB1 ASP 123 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 2zoyB1 THR 124 H -0.02 0.11 0.16 -0.55 8.28 7.99 2zoyB1 THR 124 HA -0.26 0.25 0.75 -0.75 4.39 4.38 2zoyB1 THR 124 HB -0.24 -0.06 0.11 -0.04 4.32 4.09 2zoyB1 THR 124 HG23 -0.43 0.05 -0.05 -0.04 1.22 0.75 2zoyB1 ASP 125 H -0.02 0.06 -0.10 -0.55 8.40 7.79 2zoyB1 ASP 125 HA -0.02 0.02 0.44 -0.75 4.63 4.31 2zoyB1 ASP 125 HB2 0.00 0.03 0.05 -0.04 2.71 2.76 2zoyB1 ASP 125 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 2zoyB1 ASP 126 H -0.02 0.13 0.19 -0.55 8.40 8.16 2zoyB1 ASP 126 HA -0.01 -0.02 0.34 -0.75 4.63 4.19 2zoyB1 ASP 126 HB2 -0.00 -0.02 -0.28 -0.04 2.71 2.37 2zoyB1 ASP 126 HB3 -0.00 0.11 0.08 -0.04 2.70 2.85 2zoyB1 LEU 127 H -0.05 0.34 -0.25 -0.55 8.37 7.86 2zoyB1 LEU 127 HA -0.04 0.09 0.30 -0.75 4.35 3.95 2zoyB1 LEU 127 HB2 -0.12 0.27 0.08 -0.04 1.64 1.83 2zoyB1 LEU 127 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.44 2zoyB1 LEU 127 HG -0.06 -0.04 -0.07 -0.04 1.64 1.43 2zoyB1 LEU 127 HD13 -0.10 0.01 -0.17 -0.04 0.93 0.63 2zoyB1 LEU 127 HD23 -0.37 -0.00 -0.01 -0.04 0.89 0.46 2zoyB1 GLU 128 H -0.02 0.01 -0.23 -0.55 8.60 7.81 2zoyB1 GLU 128 HA -0.01 0.10 0.28 -0.75 4.29 3.92 2zoyB1 GLU 128 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 2zoyB1 GLU 128 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 2zoyB1 GLU 128 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2zoyB1 GLU 128 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 2zoyB1 ASN 129 H -0.00 0.19 -0.42 -0.55 8.53 7.75 2zoyB1 ASN 129 HA 0.01 0.28 1.01 -0.75 4.76 5.29 2zoyB1 ASN 129 HB2 0.00 -0.02 0.02 -0.04 2.88 2.84 2zoyB1 ASN 129 HB3 0.01 -0.01 0.18 -0.04 2.79 2.92 2zoyB1 ASN 129 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 2zoyB1 ASN 129 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2zoyB1 ASP 130 H 0.01 0.40 -0.16 -0.55 8.40 8.10 2zoyB1 ASP 130 HA 0.03 0.16 1.01 -0.75 4.63 5.07 2zoyB1 ASP 130 HB2 0.02 0.08 0.00 -0.04 2.71 2.78 2zoyB1 ASP 130 HB3 0.02 0.06 0.19 -0.04 2.70 2.92 2zoyB1 ALA 131 H 0.04 0.25 0.05 -0.55 8.40 8.20 2zoyB1 ALA 131 HA 0.03 0.13 0.39 -0.75 4.34 4.13 2zoyB1 ALA 131 HB3 0.04 0.03 0.08 -0.04 1.41 1.53 2zoyB1 HIS 132 H 0.13 0.08 -0.20 -0.55 8.41 7.89 2zoyB1 HIS 132 HA 0.02 0.14 0.51 -0.75 4.63 4.55 2zoyB1 HIS 132 HB2 0.01 0.02 0.09 -0.04 3.26 3.35 2zoyB1 HIS 132 HB3 0.01 -0.02 0.06 -0.04 3.20 3.22 2zoyB1 HIS 132 HD2 0.01 0.01 -0.10 -0.04 6.97 6.84 2zoyB1 HIS 132 HE1 0.01 0.02 0.02 -0.04 7.75 7.77 2zoyB1 LYS 133 H 0.06 0.14 -0.14 -0.55 8.42 7.91 2zoyB1 LYS 133 HA -0.08 0.06 0.47 -0.75 4.32 4.01 2zoyB1 LYS 133 HB2 0.00 0.12 0.05 -0.04 1.87 2.00 2zoyB1 LYS 133 HB3 -0.01 0.13 0.02 -0.04 1.79 1.89 2zoyB1 LYS 133 HG2 0.05 -0.02 -0.00 -0.04 1.46 1.45 2zoyB1 LYS 133 HG3 0.06 -0.13 0.04 -0.04 1.46 1.39 2zoyB1 LYS 133 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.57 2zoyB1 LYS 133 HD3 0.01 0.13 -0.09 -0.04 1.68 1.69 2zoyB1 LYS 133 HE2 -0.01 0.16 -0.14 -0.04 2.99 2.96 2zoyB1 LYS 133 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.87 2zoyB1 ARG 134 H 0.01 0.33 -0.30 -0.55 8.46 7.95 2zoyB1 ARG 134 HA 0.06 0.05 0.48 -0.75 4.34 4.17 2zoyB1 ARG 134 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 2zoyB1 ARG 134 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 2zoyB1 ARG 134 HG2 0.01 -0.10 -0.00 -0.04 1.67 1.53 2zoyB1 ARG 134 HG3 0.01 0.19 0.02 -0.04 1.67 1.86 2zoyB1 ARG 134 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 2zoyB1 ARG 134 HD3 0.01 0.07 -0.08 -0.04 3.22 3.18 2zoyB1 ALA 135 H -0.02 0.45 -0.08 -0.55 8.40 8.20 2zoyB1 ALA 135 HA 0.01 0.03 0.43 -0.75 4.34 4.05 2zoyB1 ALA 135 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 2zoyB1 VAL 136 H -0.13 0.42 -0.23 -0.55 8.24 7.75 2zoyB1 VAL 136 HA -0.05 0.09 0.53 -0.75 4.13 3.95 2zoyB1 VAL 136 HB -0.09 0.07 0.16 -0.04 2.12 2.22 2zoyB1 VAL 136 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2zoyB1 VAL 136 HG23 -0.33 0.03 0.06 -0.04 0.95 0.66 2zoyB1 TYR 137 H 0.12 0.59 -0.09 -0.55 8.29 8.35 2zoyB1 TYR 137 HA 0.00 0.02 0.43 -0.75 4.56 4.25 2zoyB1 TYR 137 HB2 -0.01 0.22 0.15 -0.04 3.06 3.37 2zoyB1 TYR 137 HB3 -0.00 0.01 0.04 -0.04 2.98 2.99 2zoyB1 TYR 137 HD2 0.01 0.02 -0.10 -0.04 7.15 7.04 2zoyB1 TYR 137 HE2 0.03 0.06 -0.05 -0.04 6.85 6.84 2zoyB1 LEU 138 H 0.06 0.47 -0.46 -0.55 8.37 7.89 2zoyB1 LEU 138 HA 0.03 -0.04 0.41 -0.75 4.35 3.99 2zoyB1 LEU 138 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 2zoyB1 LEU 138 HB3 0.01 0.26 0.12 -0.04 1.64 2.00 2zoyB1 LEU 138 HG 0.01 -0.02 -0.15 -0.04 1.64 1.43 2zoyB1 LEU 138 HD13 0.03 -0.03 0.03 -0.04 0.93 0.91 2zoyB1 LEU 138 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2zoyB1 VAL 139 H -0.02 0.39 -0.32 -0.55 8.24 7.74 2zoyB1 VAL 139 HA -0.02 0.03 0.41 -0.75 4.13 3.79 2zoyB1 VAL 139 HB -0.02 0.22 0.16 -0.04 2.12 2.44 2zoyB1 VAL 139 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 2zoyB1 VAL 139 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 2zoyB1 GLN 140 H -0.13 0.30 -0.21 -0.55 8.47 7.88 2zoyB1 GLN 140 HA -0.09 0.03 0.39 -0.75 4.36 3.93 2zoyB1 GLN 140 HB2 -0.22 0.01 0.15 -0.04 2.15 2.05 2zoyB1 GLN 140 HB3 -0.71 0.19 0.20 -0.04 2.02 1.66 2zoyB1 GLN 140 HG2 -0.38 0.01 -0.00 -0.04 2.40 1.99 2zoyB1 GLN 140 HG3 -0.30 -0.04 -0.21 -0.04 2.39 1.80 2zoyB1 GLN 140 HE21 0.03 0.02 -0.05 -0.04 6.97 6.94 2zoyB1 GLN 140 HE22 -0.08 -0.04 -0.05 -0.04 7.69 7.48 2zoyB1 LEU 141 H -0.23 0.57 -0.12 -0.55 8.37 8.04 2zoyB1 LEU 141 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 2zoyB1 LEU 141 HB2 -0.06 0.16 0.19 -0.04 1.64 1.89 2zoyB1 LEU 141 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 2zoyB1 LEU 141 HG 0.02 -0.04 0.00 -0.04 1.64 1.58 2zoyB1 LEU 141 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.75 2zoyB1 LEU 141 HD23 0.11 0.00 -0.04 -0.04 0.89 0.92 2zoyB1 ALA 142 H -0.03 0.56 -0.14 -0.55 8.40 8.24 2zoyB1 ALA 142 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 2zoyB1 ALA 142 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2zoyB1 ALA 143 H -0.02 0.60 -0.18 -0.55 8.40 8.25 2zoyB1 ALA 143 HA 0.02 0.01 0.36 -0.75 4.34 3.98 2zoyB1 ALA 143 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2zoyB1 ASP 144 H -0.03 0.57 -0.16 -0.55 8.40 8.23 2zoyB1 ASP 144 HA 0.02 0.03 0.42 -0.75 4.63 4.35 2zoyB1 ASP 144 HB2 -0.02 0.13 0.15 -0.04 2.71 2.94 2zoyB1 ASP 144 HB3 0.02 -0.09 -0.01 -0.04 2.70 2.58 2zoyB1 GLY 145 H 0.04 0.54 -0.20 -0.55 8.43 8.27 2zoyB1 GLY 145 HA2 0.09 -0.03 0.41 -0.51 4.01 3.98 2zoyB1 GLY 145 HA3 0.08 0.04 0.31 -0.51 4.01 3.94 2zoyB1 LEU 146 H 0.09 0.53 -0.18 -0.55 8.37 8.25 2zoyB1 LEU 146 HA 0.10 -0.07 0.45 -0.75 4.35 4.08 2zoyB1 LEU 146 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 2zoyB1 LEU 146 HB3 0.07 0.22 0.10 -0.04 1.64 1.99 2zoyB1 LEU 146 HG 0.04 0.17 -0.05 -0.04 1.64 1.76 2zoyB1 LEU 146 HD13 -0.05 -0.06 0.09 -0.04 0.93 0.88 2zoyB1 LEU 146 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2zoyB1 PHE 147 H 0.22 0.42 -0.25 -0.55 8.34 8.17 2zoyB1 PHE 147 HA 0.00 0.23 0.33 -0.75 4.62 4.42 2zoyB1 PHE 147 HB2 -0.05 0.17 0.19 -0.04 3.15 3.42 2zoyB1 PHE 147 HB3 -0.05 0.11 0.24 -0.04 3.06 3.32 2zoyB1 PHE 147 HD2 -0.10 0.20 0.03 -0.04 7.28 7.37 2zoyB1 PHE 147 HE2 -0.21 -0.01 -0.03 -0.04 7.38 7.08 2zoyB1 PHE 147 HZ -0.27 -0.09 -0.02 -0.04 7.32 6.89 2zoyB1 VAL 148 H 0.13 0.45 -0.17 -0.55 8.24 8.11 2zoyB1 VAL 148 HA -0.09 0.13 0.88 -0.75 4.13 4.29 2zoyB1 VAL 148 HB -0.03 -0.10 0.09 -0.04 2.12 2.05 2zoyB1 VAL 148 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 2zoyB1 VAL 148 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 2zoyB1 HIS 149 H 0.18 0.43 -0.26 -0.55 8.41 8.22 2zoyB1 HIS 149 HA 0.18 -0.02 0.37 -0.75 4.63 4.40 2zoyB1 HIS 149 HB2 0.07 0.18 0.21 -0.04 3.26 3.68 2zoyB1 HIS 149 HB3 0.03 0.06 0.17 -0.04 3.20 3.41 2zoyB1 HIS 149 HD2 -0.10 0.01 -0.02 -0.04 6.97 6.81 2zoyB1 HIS 149 HE1 -0.03 0.44 0.00 -0.04 7.75 8.12 2zoyB1 ASP 150 H 0.14 0.20 -0.14 -0.55 8.40 8.05 2zoyB1 ASP 150 HA 0.04 0.10 0.36 -0.75 4.63 4.38 2zoyB1 ASP 150 HB2 -0.21 0.07 0.05 -0.04 2.71 2.57 2zoyB1 ASP 150 HB3 -0.20 -0.00 0.11 -0.04 2.70 2.57 2zoyB1 TYR 151 H 0.06 0.60 -0.28 -0.55 8.29 8.12 2zoyB1 TYR 151 HA -0.07 0.14 0.78 -0.75 4.56 4.66 2zoyB1 TYR 151 HB2 -0.11 0.13 0.10 -0.04 3.06 3.14 2zoyB1 TYR 151 HB3 -0.10 -0.05 0.02 -0.04 2.98 2.82 2zoyB1 TYR 151 HD2 -0.12 0.02 0.02 -0.04 7.15 7.03 2zoyB1 TYR 151 HE2 -0.12 0.15 -0.02 -0.04 6.85 6.82 2zoyB1 ILE 152 H -0.08 0.33 -0.01 -0.55 8.25 7.94 2zoyB1 ILE 152 HA -0.11 0.20 0.94 -0.75 4.18 4.45 2zoyB1 ILE 152 HB -0.25 -0.06 0.09 -0.04 1.89 1.62 2zoyB1 ILE 152 HG12 -0.11 0.11 -0.09 -0.04 1.49 1.36 2zoyB1 ILE 152 HG13 -0.56 0.05 -0.15 -0.04 1.21 0.51 2zoyB1 ILE 152 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.70 2zoyB1 ILE 152 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 2zoyB1 HIS 153 H -0.18 0.44 0.01 -0.55 8.41 8.13 2zoyB1 HIS 153 HA -0.13 0.10 0.91 -0.75 4.63 4.75 2zoyB1 HIS 153 HB2 -0.74 0.17 0.06 -0.04 3.26 2.71 2zoyB1 HIS 153 HB3 -0.23 -0.11 0.00 -0.04 3.20 2.82 2zoyB1 HIS 153 HD2 -0.09 -0.05 0.04 -0.04 6.97 6.83 2zoyB1 HIS 153 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 2zoyB1 ASP 154 H 0.02 0.13 0.08 -0.55 8.40 8.08 2zoyB1 ASP 154 HA -0.03 0.15 0.29 -0.75 4.63 4.28 2zoyB1 ASP 154 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.76 2zoyB1 ASP 154 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 2zoyB1 ASP 155 H 0.04 0.07 -0.57 -0.55 8.40 7.39 2zoyB1 ASP 155 HA 0.01 0.16 0.99 -0.75 4.63 5.03 2zoyB1 ASP 155 HB2 0.04 -0.04 0.04 -0.04 2.71 2.70 2zoyB1 ASP 155 HB3 0.02 0.05 -0.05 -0.04 2.70 2.68 2zoyB1 VAL 156 H 0.00 0.13 0.08 -0.55 8.24 7.90 2zoyB1 VAL 156 HA 0.09 0.07 0.41 -0.75 4.13 3.94 2zoyB1 VAL 156 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 2zoyB1 VAL 156 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.82 2zoyB1 VAL 156 HG23 -0.06 0.03 0.06 -0.04 0.95 0.93 2zoyB1 LEU 157 H -0.01 0.13 0.16 -0.55 8.37 8.10 2zoyB1 LEU 157 HA -0.09 0.04 0.58 -0.75 4.35 4.13 2zoyB1 LEU 157 HB2 -0.37 0.02 0.16 -0.04 1.64 1.41 2zoyB1 LEU 157 HB3 -0.17 0.03 0.01 -0.04 1.64 1.47 2zoyB1 LEU 157 HG -0.20 -0.10 -0.17 -0.04 1.64 1.13 2zoyB1 LEU 157 HD13 -0.35 0.01 -0.04 -0.04 0.93 0.52 2zoyB1 LEU 157 HD23 -0.53 0.02 -0.00 -0.04 0.89 0.33 2zoyB1 SER 158 H -0.05 0.11 0.19 -0.55 8.46 8.15 2zoyB1 SER 158 HA -0.03 0.15 0.46 -0.75 4.49 4.31 2zoyB1 SER 158 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 2zoyB1 SER 158 HB3 -0.03 0.15 0.15 -0.04 3.93 4.16 2zoyB1 LYS 159 H -0.03 0.19 0.19 -0.55 8.42 8.22 2zoyB1 LYS 159 HA -0.03 0.17 0.40 -0.75 4.32 4.11 2zoyB1 LYS 159 HB2 -0.02 0.02 0.20 -0.04 1.87 2.03 2zoyB1 LYS 159 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 2zoyB1 LYS 159 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 2zoyB1 LYS 159 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2zoyB1 LYS 159 HD2 -0.01 0.06 -0.00 -0.04 1.69 1.69 2zoyB1 LYS 159 HD3 -0.01 -0.05 -0.13 -0.04 1.68 1.44 2zoyB1 LYS 159 HE2 -0.02 -0.07 0.21 -0.04 2.99 3.07 2zoyB1 LYS 159 HE3 -0.01 0.08 0.04 -0.04 2.99 3.05 2zoyB1 SER 160 H -0.02 0.08 -0.12 -0.55 8.46 7.86 2zoyB1 SER 160 HA -0.02 0.13 0.43 -0.75 4.49 4.28 2zoyB1 SER 160 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 2zoyB1 SER 160 HB3 -0.02 0.04 0.08 -0.04 3.93 4.00 2zoyB1 LYS 161 H -0.04 0.05 -0.27 -0.55 8.42 7.61 2zoyB1 LYS 161 HA -0.04 0.09 0.47 -0.75 4.32 4.08 2zoyB1 LYS 161 HB2 -0.07 -0.00 0.12 -0.04 1.87 1.88 2zoyB1 LYS 161 HB3 -0.08 0.06 0.03 -0.04 1.79 1.77 2zoyB1 LYS 161 HG2 -0.04 0.05 0.03 -0.04 1.46 1.46 2zoyB1 LYS 161 HG3 -0.04 -0.09 0.04 -0.04 1.46 1.33 2zoyB1 LYS 161 HD2 -0.04 -0.09 0.09 -0.04 1.69 1.60 2zoyB1 LYS 161 HD3 -0.05 0.07 0.03 -0.04 1.68 1.68 2zoyB1 LYS 161 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 2zoyB1 LYS 161 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2zoyB1 ARG 162 H -0.06 0.57 -0.22 -0.55 8.46 8.20 2zoyB1 ARG 162 HA -0.09 0.05 0.47 -0.75 4.34 4.03 2zoyB1 ARG 162 HB2 -0.07 0.01 0.01 -0.04 1.90 1.81 2zoyB1 ARG 162 HB3 -0.04 0.05 0.15 -0.04 1.80 1.91 2zoyB1 ARG 162 HG2 -0.02 -0.03 -0.17 -0.04 1.67 1.41 2zoyB1 ARG 162 HG3 -0.04 0.01 0.08 -0.04 1.67 1.69 2zoyB1 ARG 162 HD2 -0.02 -0.11 0.02 -0.04 3.22 3.07 2zoyB1 ARG 162 HD3 0.00 0.33 0.12 -0.04 3.22 3.63 2zoyB1 GLN 163 H -0.03 0.58 -0.07 -0.55 8.47 8.41 2zoyB1 GLN 163 HA -0.01 0.06 0.42 -0.75 4.36 4.07 2zoyB1 GLN 163 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 2zoyB1 GLN 163 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 2zoyB1 GLN 163 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 2zoyB1 GLN 163 HG3 -0.01 -0.02 -0.15 -0.04 2.39 2.18 2zoyB1 GLN 163 HE21 0.00 0.03 0.00 -0.04 6.97 6.97 2zoyB1 GLN 163 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2zoyB1 ALA 164 H -0.03 0.39 -0.34 -0.55 8.40 7.87 2zoyB1 ALA 164 HA -0.01 0.02 0.43 -0.75 4.34 4.02 2zoyB1 ALA 164 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2zoyB1 MET 165 H -0.03 0.51 -0.12 -0.55 8.47 8.27 2zoyB1 MET 165 HA -0.02 0.01 0.48 -0.75 4.52 4.24 2zoyB1 MET 165 HB2 -0.04 0.13 0.17 -0.04 2.15 2.37 2zoyB1 MET 165 HB3 -0.02 -0.02 0.04 -0.04 2.03 1.98 2zoyB1 MET 165 HG2 -0.06 0.18 0.11 -0.04 2.63 2.82 2zoyB1 MET 165 HG3 -0.06 -0.02 0.03 -0.04 2.56 2.46 2zoyB1 MET 165 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 2zoyB1 LEU 166 H -0.01 0.54 -0.17 -0.55 8.37 8.19 2zoyB1 LEU 166 HA 0.01 0.04 0.39 -0.75 4.35 4.03 2zoyB1 LEU 166 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 2zoyB1 LEU 166 HB3 0.00 0.09 0.20 -0.04 1.64 1.89 2zoyB1 LEU 166 HG 0.01 -0.03 -0.27 -0.04 1.64 1.31 2zoyB1 LEU 166 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 2zoyB1 LEU 166 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2zoyB1 GLU 167 H -0.00 0.54 -0.19 -0.55 8.60 8.40 2zoyB1 GLU 167 HA 0.01 0.00 0.43 -0.75 4.29 3.98 2zoyB1 GLU 167 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 2zoyB1 GLU 167 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 2zoyB1 GLU 167 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 2zoyB1 GLU 167 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2zoyB1 THR 168 H -0.00 0.43 -0.22 -0.55 8.28 7.94 2zoyB1 THR 168 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 2zoyB1 THR 168 HB -0.00 0.14 0.19 -0.04 4.32 4.61 2zoyB1 THR 168 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.07 2zoyB1 ILE 169 H 0.00 0.62 -0.17 -0.55 8.25 8.15 2zoyB1 ILE 169 HA 0.01 0.01 0.48 -0.75 4.18 3.92 2zoyB1 ILE 169 HB 0.01 0.13 0.16 -0.04 1.89 2.15 2zoyB1 ILE 169 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.34 2zoyB1 ILE 169 HG13 0.01 0.15 0.03 -0.04 1.21 1.35 2zoyB1 ILE 169 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2zoyB1 ILE 169 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.60 2zoyB1 LEU 170 H 0.01 0.67 -0.02 -0.55 8.37 8.48 2zoyB1 LEU 170 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 2zoyB1 LEU 170 HB2 0.01 0.13 0.23 -0.04 1.64 1.96 2zoyB1 LEU 170 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.58 2zoyB1 LEU 170 HG 0.02 -0.06 0.05 -0.04 1.64 1.61 2zoyB1 LEU 170 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2zoyB1 LEU 170 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2zoyB1 GLU 171 H 0.01 0.47 -0.34 -0.55 8.60 8.19 2zoyB1 GLU 171 HA 0.01 0.00 0.39 -0.75 4.29 3.94 2zoyB1 GLU 171 HB2 0.01 0.14 0.05 -0.04 2.09 2.25 2zoyB1 GLU 171 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 2zoyB1 GLU 171 HG2 0.01 -0.10 0.03 -0.04 2.34 2.23 2zoyB1 GLU 171 HG3 0.01 0.60 0.12 -0.04 2.34 3.03 2zoyB1 LEU 172 H 0.01 0.33 -0.51 -0.55 8.37 7.66 2zoyB1 LEU 172 HA 0.01 -0.02 0.42 -0.75 4.35 4.01 2zoyB1 LEU 172 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 2zoyB1 LEU 172 HB3 0.01 0.11 0.10 -0.04 1.64 1.82 2zoyB1 LEU 172 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 2zoyB1 LEU 172 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2zoyB1 LEU 172 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 2zoyB1 ILE 173 H 0.01 0.34 -0.32 -0.55 8.25 7.73 2zoyB1 ILE 173 HA 0.01 -0.01 0.40 -0.75 4.18 3.83 2zoyB1 ILE 173 HB 0.02 0.14 0.12 -0.04 1.89 2.13 2zoyB1 ILE 173 HG12 0.02 -0.07 0.02 -0.04 1.49 1.42 2zoyB1 ILE 173 HG13 0.02 0.14 0.13 -0.04 1.21 1.45 2zoyB1 ILE 173 HG23 0.03 -0.06 -0.04 -0.04 0.93 0.81 2zoyB1 ILE 173 HD13 0.03 -0.01 0.01 -0.04 0.88 0.86 2zoyB1 PRO 174 HA 0.04 0.13 0.21 -0.51 4.44 4.32 2zoyB1 PRO 174 HB2 0.10 -0.05 0.08 -0.04 2.28 2.37 2zoyB1 PRO 174 HB3 0.11 -0.01 0.08 -0.04 2.02 2.16 2zoyB1 PRO 174 HG2 0.07 -0.04 0.05 -0.04 2.03 2.07 2zoyB1 PRO 174 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 2zoyB1 PRO 174 HD2 0.03 0.01 0.16 -0.04 3.68 3.84 2zoyB1 PRO 174 HD3 0.01 0.22 0.20 -0.04 3.65 4.04