============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 17.057 43.040 22.614 -99.200 -91.000 TRP6 6 1.020 17.356 43.846 20.406 -99.200 -91.000 TRP 42 1.040 15.053 3.940 30.955 -99.200 -91.000 TRP6 42 1.020 15.644 3.528 28.708 -99.200 -91.000 PHE 53 1.000 14.798 12.251 13.113 -99.200 -91.000 TYR 59 0.840 13.907 8.759 33.177 -99.200 -91.000 HIS 69 0.900 5.875 30.775 37.091 -99.200 -91.000 PHE 99 1.000 4.670 38.598 16.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zyeB1 PRO 101 HA 0.02 -0.06 0.17 -0.51 4.44 4.06 2zyeB1 PRO 101 HB2 0.01 -0.03 -0.18 -0.04 2.28 2.04 2zyeB1 PRO 101 HB3 0.03 -0.02 0.03 -0.04 2.02 2.01 2zyeB1 PRO 101 HG2 -0.01 -0.01 -0.05 -0.04 2.03 1.92 2zyeB1 PRO 101 HG3 0.02 0.00 -0.01 -0.04 2.03 2.00 2zyeB1 PRO 101 HD2 0.03 0.04 0.04 -0.04 3.68 3.74 2zyeB1 PRO 101 HD3 0.06 -0.01 0.04 -0.04 3.65 3.70 2zyeB1 GLN 102 H 0.02 0.00 0.06 -0.55 8.47 8.01 2zyeB1 GLN 102 HA 0.01 0.12 0.78 -0.75 4.36 4.51 2zyeB1 GLN 102 HB2 0.02 0.05 0.01 -0.04 2.15 2.19 2zyeB1 GLN 102 HB3 0.03 -0.04 0.11 -0.04 2.02 2.07 2zyeB1 GLN 102 HG2 0.04 -0.06 -0.33 -0.04 2.40 2.01 2zyeB1 GLN 102 HG3 0.02 0.04 -0.05 -0.04 2.39 2.37 2zyeB1 ILE 103 H 0.01 0.00 0.08 -0.55 8.25 7.79 2zyeB1 ILE 103 HA 0.03 0.10 0.96 -0.75 4.18 4.52 2zyeB1 ILE 103 HB -0.00 -0.00 0.12 -0.04 1.89 1.96 2zyeB1 ILE 103 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 2zyeB1 ILE 103 HG13 0.00 -0.06 -0.34 -0.04 1.21 0.77 2zyeB1 ILE 103 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.86 2zyeB1 ILE 103 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 2zyeB1 THR 104 H 0.06 0.00 0.17 -0.55 8.28 7.96 2zyeB1 THR 104 HA -0.01 0.18 0.81 -0.75 4.39 4.61 2zyeB1 THR 104 HB 0.18 -0.08 0.15 -0.04 4.32 4.53 2zyeB1 THR 104 HG23 0.15 0.02 -0.02 -0.04 1.22 1.33 2zyeB1 LEU 105 H -0.32 0.00 0.12 -0.55 8.37 7.63 2zyeB1 LEU 105 HA -0.08 0.39 0.87 -0.75 4.35 4.77 2zyeB1 LEU 105 HB2 -0.32 -0.04 0.10 -0.04 1.64 1.34 2zyeB1 LEU 105 HB3 -0.18 0.02 0.15 -0.04 1.64 1.58 2zyeB1 LEU 105 HG -0.10 -0.00 -0.27 -0.04 1.64 1.23 2zyeB1 LEU 105 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 2zyeB1 LEU 105 HD23 -0.06 0.03 -0.07 -0.04 0.89 0.76 2zyeB1 TRP 106 H -0.03 0.00 -0.17 -0.55 7.97 7.23 2zyeB1 TRP 106 HA -0.01 0.07 0.47 -0.75 4.62 4.40 2zyeB1 TRP 106 HB2 -0.00 -0.01 0.03 -0.04 3.23 3.20 2zyeB1 TRP 106 HB3 -0.00 0.02 0.05 -0.04 3.23 3.25 2zyeB1 TRP 106 HD1 -0.00 -0.02 0.02 -0.04 7.22 7.18 2zyeB1 TRP 106 HE3 -0.01 0.03 0.04 -0.04 7.59 7.61 2zyeB1 TRP 106 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 2zyeB1 TRP 106 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 2zyeB1 TRP 106 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 2zyeB1 LYS 107 H 0.12 0.00 -0.23 -0.55 8.42 7.76 2zyeB1 LYS 107 HA 0.07 0.16 0.75 -0.75 4.32 4.55 2zyeB1 LYS 107 HB2 0.05 0.06 0.04 -0.04 1.87 1.98 2zyeB1 LYS 107 HB3 0.08 0.01 0.03 -0.04 1.79 1.87 2zyeB1 LYS 107 HG2 0.11 -0.02 -0.08 -0.04 1.46 1.43 2zyeB1 LYS 107 HG3 0.12 -0.09 -0.01 -0.04 1.46 1.43 2zyeB1 LYS 107 HD2 0.04 0.15 -0.06 -0.04 1.69 1.78 2zyeB1 LYS 107 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2zyeB1 LYS 107 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 2zyeB1 LYS 107 HE3 0.09 -0.08 -0.03 -0.04 2.99 2.94 2zyeB1 ARG 108 H 0.02 0.00 0.11 -0.55 8.46 8.04 2zyeB1 ARG 108 HA -0.01 0.12 0.39 -0.75 4.34 4.09 2zyeB1 ARG 108 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 2zyeB1 ARG 108 HB3 -0.00 0.02 -0.11 -0.04 1.80 1.66 2zyeB1 ARG 108 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2zyeB1 ARG 108 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 2zyeB1 ARG 108 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2zyeB1 ARG 108 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2zyeB1 PRO 109 HA 0.00 0.17 0.38 -0.51 4.44 4.47 2zyeB1 PRO 109 HB2 -0.01 -0.05 0.23 -0.04 2.28 2.41 2zyeB1 PRO 109 HB3 -0.01 0.10 0.10 -0.04 2.02 2.16 2zyeB1 PRO 109 HG2 -0.02 -0.08 0.22 -0.04 2.03 2.12 2zyeB1 PRO 109 HG3 -0.03 0.05 0.15 -0.04 2.03 2.17 2zyeB1 PRO 109 HD2 -0.02 0.00 0.18 -0.04 3.68 3.81 2zyeB1 PRO 109 HD3 -0.02 0.24 0.23 -0.04 3.65 4.06 2zyeB1 LEU 110 H 0.01 0.00 0.22 -0.55 8.37 8.05 2zyeB1 LEU 110 HA -0.00 0.23 0.74 -0.75 4.35 4.56 2zyeB1 LEU 110 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 2zyeB1 LEU 110 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2zyeB1 LEU 110 HG 0.00 -0.07 -0.25 -0.04 1.64 1.28 2zyeB1 LEU 110 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2zyeB1 LEU 110 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 2zyeB1 VAL 111 H -0.00 0.00 0.42 -0.55 8.24 8.11 2zyeB1 VAL 111 HA 0.01 0.16 0.74 -0.75 4.13 4.29 2zyeB1 VAL 111 HB 0.01 -0.06 0.13 -0.04 2.12 2.16 2zyeB1 VAL 111 HG13 -0.00 0.03 -0.17 -0.04 0.97 0.79 2zyeB1 VAL 111 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.67 2zyeB1 THR 112 H 0.01 0.00 0.20 -0.55 8.28 7.94 2zyeB1 THR 112 HA 0.00 0.29 1.07 -0.75 4.39 5.00 2zyeB1 THR 112 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 2zyeB1 THR 112 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 2zyeB1 ILE 113 H 0.00 0.00 0.36 -0.55 8.25 8.07 2zyeB1 ILE 113 HA 0.01 0.26 0.92 -0.75 4.18 4.62 2zyeB1 ILE 113 HB 0.00 0.06 -0.01 -0.04 1.89 1.90 2zyeB1 ILE 113 HG12 -0.00 0.03 -0.21 -0.04 1.49 1.26 2zyeB1 ILE 113 HG13 -0.01 -0.04 -0.24 -0.04 1.21 0.88 2zyeB1 ILE 113 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.65 2zyeB1 ILE 113 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 2zyeB1 LYS 114 H 0.01 0.00 0.26 -0.55 8.42 8.13 2zyeB1 LYS 114 HA -0.00 0.41 0.82 -0.75 4.32 4.80 2zyeB1 LYS 114 HB2 0.00 0.00 -0.11 -0.04 1.87 1.72 2zyeB1 LYS 114 HB3 0.00 -0.10 0.11 -0.04 1.79 1.76 2zyeB1 LYS 114 HG2 -0.00 -0.11 -0.23 -0.04 1.46 1.08 2zyeB1 LYS 114 HG3 -0.00 0.11 -0.35 -0.04 1.46 1.18 2zyeB1 LYS 114 HD2 -0.00 0.00 -0.13 -0.04 1.69 1.51 2zyeB1 LYS 114 HD2 -0.00 0.00 -0.13 -0.04 1.69 1.51 2zyeB1 LYS 114 HD3 -0.00 0.00 -0.12 -0.04 1.68 1.52 2zyeB1 LYS 114 HD3 -0.00 0.00 -0.12 -0.04 1.68 1.52 2zyeB1 LYS 114 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 2zyeB1 LYS 114 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 2zyeB1 LYS 114 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2zyeB1 LYS 114 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2zyeB1 ILE 115 H -0.01 0.00 0.16 -0.55 8.25 7.85 2zyeB1 ILE 115 HA -0.01 0.18 0.75 -0.75 4.18 4.33 2zyeB1 ILE 115 HB -0.01 0.03 -0.09 -0.04 1.89 1.77 2zyeB1 ILE 115 HG12 -0.05 0.02 -0.17 -0.04 1.49 1.24 2zyeB1 ILE 115 HG13 -0.03 0.04 0.05 -0.04 1.21 1.23 2zyeB1 ILE 115 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 2zyeB1 ILE 115 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2zyeB1 GLY 116 H -0.02 0.00 0.16 -0.55 8.43 8.02 2zyeB1 GLY 116 HA2 -0.03 0.04 0.37 -0.51 4.01 3.88 2zyeB1 GLY 116 HA3 -0.04 0.14 0.39 -0.51 4.01 3.99 2zyeB1 GLY 117 H -0.01 0.00 -0.27 -0.55 8.43 7.60 2zyeB1 GLY 117 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 2zyeB1 GLY 117 HA3 -0.01 0.09 0.41 -0.51 4.01 3.99 2zyeB1 GLN 118 H -0.02 0.00 -0.59 -0.55 8.47 7.31 2zyeB1 GLN 118 HA -0.01 0.14 0.93 -0.75 4.36 4.66 2zyeB1 GLN 118 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.98 2zyeB1 GLN 118 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 2zyeB1 GLN 118 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2zyeB1 GLN 118 HG3 -0.02 0.17 0.02 -0.04 2.39 2.52 2zyeB1 LEU 119 H -0.01 0.00 0.17 -0.55 8.37 7.99 2zyeB1 LEU 119 HA -0.00 0.32 0.99 -0.75 4.35 4.89 2zyeB1 LEU 119 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 2zyeB1 LEU 119 HB3 -0.00 0.03 0.01 -0.04 1.64 1.63 2zyeB1 LEU 119 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 2zyeB1 LEU 119 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 2zyeB1 LEU 119 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2zyeB1 LYS 120 H -0.00 0.00 0.38 -0.55 8.42 8.24 2zyeB1 LYS 120 HA -0.01 0.13 0.75 -0.75 4.32 4.44 2zyeB1 LYS 120 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 2zyeB1 LYS 120 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 2zyeB1 LYS 120 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 2zyeB1 LYS 120 HG3 -0.01 0.01 -0.48 -0.04 1.46 0.93 2zyeB1 LYS 120 HD2 -0.02 -0.04 -0.12 -0.04 1.69 1.47 2zyeB1 LYS 120 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2zyeB1 LYS 120 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.83 2zyeB1 LYS 120 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 2zyeB1 GLU 121 H -0.01 0.00 0.21 -0.55 8.60 8.26 2zyeB1 GLU 121 HA -0.00 0.31 0.99 -0.75 4.29 4.83 2zyeB1 GLU 121 HB2 -0.00 0.00 0.04 -0.04 2.09 2.08 2zyeB1 GLU 121 HB2 -0.00 0.00 0.04 -0.04 2.09 2.08 2zyeB1 GLU 121 HB3 -0.00 0.00 0.16 -0.04 1.99 2.11 2zyeB1 GLU 121 HB3 -0.00 0.00 0.16 -0.04 1.99 2.11 2zyeB1 GLU 121 HG2 -0.00 0.00 -0.20 -0.04 2.34 2.10 2zyeB1 GLU 121 HG2 -0.00 0.00 -0.20 -0.04 2.34 2.10 2zyeB1 GLU 121 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2zyeB1 GLU 121 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2zyeB1 ALA 122 H -0.00 0.00 0.36 -0.55 8.40 8.21 2zyeB1 ALA 122 HA -0.01 0.17 0.77 -0.75 4.34 4.52 2zyeB1 ALA 122 HB3 -0.01 -0.01 -0.27 -0.04 1.41 1.08 2zyeB1 LEU 123 H -0.01 0.00 0.29 -0.55 8.37 8.10 2zyeB1 LEU 123 HA -0.01 0.24 0.74 -0.75 4.35 4.56 2zyeB1 LEU 123 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 2zyeB1 LEU 123 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.58 2zyeB1 LEU 123 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 2zyeB1 LEU 123 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2zyeB1 LEU 123 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.62 2zyeB1 LEU 124 H -0.01 0.00 0.26 -0.55 8.37 8.07 2zyeB1 LEU 124 HA -0.01 0.09 0.78 -0.75 4.35 4.45 2zyeB1 LEU 124 HB2 -0.02 0.03 0.25 -0.04 1.64 1.87 2zyeB1 LEU 124 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 2zyeB1 LEU 124 HG -0.01 0.12 -0.00 -0.04 1.64 1.70 2zyeB1 LEU 124 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2zyeB1 LEU 124 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 2zyeB1 ASP 125 H -0.01 0.00 0.25 -0.55 8.40 8.09 2zyeB1 ASP 125 HA -0.02 0.16 0.87 -0.75 4.63 4.89 2zyeB1 ASP 125 HB2 -0.02 0.05 -0.20 -0.04 2.71 2.51 2zyeB1 ASP 125 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 2zyeB1 THR 126 H -0.02 0.00 0.09 -0.55 8.28 7.80 2zyeB1 THR 126 HA -0.01 0.13 0.44 -0.75 4.39 4.20 2zyeB1 THR 126 HB -0.01 0.02 0.10 -0.04 4.32 4.39 2zyeB1 THR 126 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 2zyeB1 GLY 127 H -0.02 0.00 -0.33 -0.55 8.43 7.53 2zyeB1 GLY 127 HA2 -0.02 0.14 0.57 -0.51 4.01 4.19 2zyeB1 GLY 127 HA3 -0.02 -0.00 0.25 -0.51 4.01 3.72 2zyeB1 ALA 128 H -0.01 0.00 -0.36 -0.55 8.40 7.48 2zyeB1 ALA 128 HA -0.02 0.10 0.76 -0.75 4.34 4.43 2zyeB1 ALA 128 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2zyeB1 ASP 129 H -0.00 0.00 0.13 -0.55 8.40 7.98 2zyeB1 ASP 129 HA 0.00 0.09 0.50 -0.75 4.63 4.47 2zyeB1 ASP 129 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 2zyeB1 ASP 129 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2zyeB1 ASP 130 H 0.00 0.00 -0.14 -0.55 8.40 7.72 2zyeB1 ASP 130 HA 0.01 0.12 0.75 -0.75 4.63 4.75 2zyeB1 ASP 130 HB2 0.01 0.01 -0.14 -0.04 2.71 2.55 2zyeB1 ASP 130 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2zyeB1 THR 131 H 0.02 0.00 0.16 -0.55 8.28 7.91 2zyeB1 THR 131 HA 0.00 0.20 0.76 -0.75 4.39 4.59 2zyeB1 THR 131 HB 0.02 0.14 0.28 -0.04 4.32 4.72 2zyeB1 THR 131 HG23 0.01 0.09 -0.01 -0.04 1.22 1.26 2zyeB1 VAL 132 H -0.00 0.00 0.33 -0.55 8.24 8.02 2zyeB1 VAL 132 HA 0.01 0.30 1.02 -0.75 4.13 4.70 2zyeB1 VAL 132 HB -0.01 0.00 -0.20 -0.04 2.12 1.87 2zyeB1 VAL 132 HB -0.01 0.00 -0.20 -0.04 2.12 1.87 2zyeB1 VAL 132 HG13 0.01 0.00 -0.57 -0.04 0.97 0.36 2zyeB1 VAL 132 HG13 0.01 0.00 -0.57 -0.04 0.97 0.36 2zyeB1 VAL 132 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 2zyeB1 VAL 132 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 2zyeB1 ILE 133 H -0.00 0.00 0.37 -0.55 8.25 8.07 2zyeB1 ILE 133 HA -0.01 0.03 0.93 -0.75 4.18 4.37 2zyeB1 ILE 133 HB -0.02 0.00 0.02 -0.04 1.89 1.85 2zyeB1 ILE 133 HB -0.02 0.00 0.02 -0.04 1.89 1.85 2zyeB1 ILE 133 HG12 -0.00 0.00 -0.33 -0.04 1.49 1.12 2zyeB1 ILE 133 HG12 -0.00 0.00 -0.33 -0.04 1.49 1.12 2zyeB1 ILE 133 HG13 -0.02 0.00 -0.15 -0.04 1.21 1.00 2zyeB1 ILE 133 HG13 -0.02 0.00 -0.15 -0.04 1.21 1.00 2zyeB1 ILE 133 HG23 -0.02 0.00 0.06 -0.04 0.93 0.93 2zyeB1 ILE 133 HG23 -0.02 0.00 0.06 -0.04 0.93 0.93 2zyeB1 ILE 133 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.57 2zyeB1 ILE 133 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.57 2zyeB1 GLU 134 H -0.02 0.00 0.12 -0.55 8.60 8.15 2zyeB1 GLU 134 HA -0.02 0.14 0.61 -0.75 4.29 4.27 2zyeB1 GLU 134 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 2zyeB1 GLU 134 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 2zyeB1 GLU 134 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 2zyeB1 GLU 134 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 2zyeB1 GLU 134 HG2 -0.02 0.00 0.04 -0.04 2.34 2.31 2zyeB1 GLU 134 HG2 -0.02 0.00 0.04 -0.04 2.34 2.31 2zyeB1 GLU 134 HG3 -0.03 0.18 -0.28 -0.04 2.34 2.17 2zyeB1 GLU 134 HG3 -0.03 0.18 -0.28 -0.04 2.34 2.17 2zyeB1 GLU 135 H -0.03 0.00 0.13 -0.55 8.60 8.15 2zyeB1 GLU 135 HA -0.06 -0.02 0.32 -0.75 4.29 3.79 2zyeB1 GLU 135 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 2zyeB1 GLU 135 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.02 2zyeB1 GLU 135 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.20 2zyeB1 GLU 135 HG3 -0.04 0.01 -0.26 -0.04 2.34 2.01 2zyeB1 MET 136 H -0.07 0.00 0.23 -0.55 8.47 8.08 2zyeB1 MET 136 HA -0.05 0.03 0.25 -0.75 4.52 3.99 2zyeB1 MET 136 HB2 -0.06 -0.04 0.09 -0.04 2.15 2.10 2zyeB1 MET 136 HB3 -0.05 0.14 -0.05 -0.04 2.03 2.03 2zyeB1 MET 136 HG2 -0.09 0.04 -0.18 -0.04 2.63 2.36 2zyeB1 MET 136 HG3 -0.12 0.01 -0.59 -0.04 2.56 1.81 2zyeB1 MET 136 HE3 -0.06 0.01 -0.12 -0.04 2.10 1.89 2zyeB1 SER 137 H -0.06 0.00 0.11 -0.55 8.46 7.96 2zyeB1 SER 137 HA -0.08 0.09 0.56 -0.75 4.49 4.30 2zyeB1 SER 137 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.00 2zyeB1 SER 137 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.90 2zyeB1 LEU 138 H -0.25 0.00 0.20 -0.55 8.37 7.77 2zyeB1 LEU 138 HA -0.17 0.14 0.73 -0.75 4.35 4.30 2zyeB1 LEU 138 HB2 -1.35 -0.01 -0.04 -0.04 1.64 0.20 2zyeB1 LEU 138 HB3 -0.45 0.08 0.01 -0.04 1.64 1.24 2zyeB1 LEU 138 HG -0.32 -0.02 -0.44 -0.04 1.64 0.81 2zyeB1 LEU 138 HD13 -0.43 -0.01 -0.14 -0.04 0.93 0.32 2zyeB1 LEU 138 HD23 -0.14 0.01 -0.03 -0.04 0.89 0.69 2zyeB1 PRO 139 HA 0.05 0.02 0.39 -0.51 4.44 4.39 2zyeB1 PRO 139 HB2 0.05 0.04 -0.04 -0.04 2.28 2.29 2zyeB1 PRO 139 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 2zyeB1 PRO 139 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2zyeB1 PRO 139 HG3 -0.01 0.01 0.09 -0.04 2.03 2.09 2zyeB1 PRO 139 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 2zyeB1 PRO 139 HD3 -0.07 0.12 0.20 -0.04 3.65 3.86 2zyeB1 GLY 140 H 0.12 0.00 0.18 -0.55 8.43 8.18 2zyeB1 GLY 140 HA2 0.10 -0.04 0.33 -0.51 4.01 3.89 2zyeB1 GLY 140 HA3 0.16 0.20 0.44 -0.51 4.01 4.30 2zyeB1 ARG 141 H 0.08 0.00 0.21 -0.55 8.46 8.20 2zyeB1 ARG 141 HA 0.05 0.08 0.56 -0.75 4.34 4.28 2zyeB1 ARG 141 HB2 -0.02 -0.04 0.14 -0.04 1.90 1.94 2zyeB1 ARG 141 HB3 -0.12 0.10 0.10 -0.04 1.80 1.84 2zyeB1 ARG 141 HG2 -0.05 0.03 0.03 -0.04 1.67 1.64 2zyeB1 ARG 141 HG3 0.00 -0.08 0.02 -0.04 1.67 1.58 2zyeB1 ARG 141 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 2zyeB1 ARG 141 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 2zyeB1 TRP 142 H -0.24 0.00 0.21 -0.55 7.97 7.40 2zyeB1 TRP 142 HA -0.36 0.35 0.79 -0.75 4.62 4.65 2zyeB1 TRP 142 HB2 -0.56 -0.05 0.07 -0.04 3.23 2.64 2zyeB1 TRP 142 HB3 -1.34 0.05 -0.11 -0.04 3.23 1.79 2zyeB1 TRP 142 HD1 -0.02 0.09 0.01 -0.04 7.22 7.26 2zyeB1 TRP 142 HE3 -0.13 0.13 -0.29 -0.04 7.59 7.26 2zyeB1 TRP 142 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 2zyeB1 TRP 142 HZ3 -0.04 -0.01 -0.15 -0.04 7.13 6.89 2zyeB1 TRP 142 HH2 -0.01 -0.01 -0.06 -0.04 7.19 7.07 2zyeB1 LYS 143 H 0.10 0.00 0.35 -0.55 8.42 8.32 2zyeB1 LYS 143 HA -0.16 0.19 0.86 -0.75 4.32 4.46 2zyeB1 LYS 143 HB2 0.02 -0.05 0.04 -0.04 1.87 1.85 2zyeB1 LYS 143 HB3 -0.00 0.10 0.08 -0.04 1.79 1.93 2zyeB1 LYS 143 HG2 -0.06 0.00 0.03 -0.04 1.46 1.38 2zyeB1 LYS 143 HG3 -0.09 0.04 -0.31 -0.04 1.46 1.06 2zyeB1 LYS 143 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.53 2zyeB1 LYS 143 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 2zyeB1 LYS 143 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2zyeB1 LYS 143 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2zyeB1 PRO 144 HA 0.31 0.18 0.58 -0.51 4.44 5.00 2zyeB1 PRO 144 HB2 0.09 0.02 0.05 -0.04 2.28 2.39 2zyeB1 PRO 144 HB3 0.17 0.02 0.10 -0.04 2.02 2.27 2zyeB1 PRO 144 HG2 0.02 0.02 0.15 -0.04 2.03 2.18 2zyeB1 PRO 144 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2zyeB1 PRO 144 HD2 -0.03 0.09 0.26 -0.04 3.68 3.95 2zyeB1 PRO 144 HD3 -0.13 0.16 0.22 -0.04 3.65 3.85 2zyeB1 LYS 145 H 0.11 0.00 0.38 -0.55 8.42 8.36 2zyeB1 LYS 145 HA 0.06 0.10 0.32 -0.75 4.32 4.04 2zyeB1 LYS 145 HB2 0.06 0.05 -0.18 -0.04 1.87 1.76 2zyeB1 LYS 145 HB3 0.06 -0.07 -0.12 -0.04 1.79 1.62 2zyeB1 LYS 145 HG2 0.06 0.08 -0.17 -0.04 1.46 1.40 2zyeB1 LYS 145 HG3 0.05 0.02 0.09 -0.04 1.46 1.58 2zyeB1 LYS 145 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2zyeB1 LYS 145 HD3 0.05 -0.05 -0.14 -0.04 1.68 1.50 2zyeB1 LYS 145 HE2 0.04 -0.07 -0.09 -0.04 2.99 2.82 2zyeB1 LYS 145 HE3 0.05 0.12 -0.02 -0.04 2.99 3.09 2zyeB1 MET 146 H 0.07 0.00 0.14 -0.55 8.47 8.13 2zyeB1 MET 146 HA 0.09 0.33 1.20 -0.75 4.52 5.39 2zyeB1 MET 146 HB2 0.05 -0.04 0.12 -0.04 2.15 2.24 2zyeB1 MET 146 HB3 0.15 0.02 0.01 -0.04 2.03 2.18 2zyeB1 MET 146 HG2 0.07 0.06 -0.01 -0.04 2.63 2.71 2zyeB1 MET 146 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.43 2zyeB1 MET 146 HE3 -0.13 -0.01 -0.06 -0.04 2.10 1.86 2zyeB1 ILE 147 H 0.10 0.00 0.22 -0.55 8.25 8.02 2zyeB1 ILE 147 HA 0.12 0.18 0.74 -0.75 4.18 4.47 2zyeB1 ILE 147 HB -0.00 0.02 0.02 -0.04 1.89 1.88 2zyeB1 ILE 147 HG12 0.03 0.02 -0.13 -0.04 1.49 1.38 2zyeB1 ILE 147 HG13 -0.00 -0.03 -0.16 -0.04 1.21 0.98 2zyeB1 ILE 147 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 2zyeB1 ILE 147 HD13 -0.00 -0.00 -0.21 -0.04 0.88 0.62 2zyeB1 GLY 148 H -0.11 0.00 0.15 -0.55 8.43 7.93 2zyeB1 GLY 148 HA2 -0.54 0.30 1.18 -0.51 4.01 4.44 2zyeB1 GLY 148 HA3 -1.58 0.02 0.20 -0.51 4.01 2.14 2zyeB1 GLY 149 H -0.34 0.00 0.24 -0.55 8.43 7.78 2zyeB1 GLY 149 HA2 -0.13 0.17 0.62 -0.51 4.01 4.15 2zyeB1 GLY 149 HA3 -0.12 -0.03 0.38 -0.51 4.01 3.73 2zyeB1 ILE 150 H -0.07 0.00 0.15 -0.55 8.25 7.78 2zyeB1 ILE 150 HA -0.06 0.10 0.33 -0.75 4.18 3.81 2zyeB1 ILE 150 HB -0.04 0.00 0.13 -0.04 1.89 1.94 2zyeB1 ILE 150 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 2zyeB1 ILE 150 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.15 2zyeB1 ILE 150 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.82 2zyeB1 ILE 150 HD13 -0.03 0.00 0.04 -0.04 0.88 0.85 2zyeB1 GLY 151 H -0.06 0.00 -0.17 -0.55 8.43 7.66 2zyeB1 GLY 151 HA2 -0.02 0.14 0.58 -0.51 4.01 4.19 2zyeB1 GLY 151 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.76 2zyeB1 GLY 152 H -0.11 0.00 -0.26 -0.55 8.43 7.51 2zyeB1 GLY 152 HA2 0.02 0.04 0.31 -0.51 4.01 3.88 2zyeB1 GLY 152 HA3 0.03 0.18 0.68 -0.51 4.01 4.40 2zyeB1 PHE 153 H 0.23 0.00 0.15 -0.55 8.34 8.16 2zyeB1 PHE 153 HA 0.00 0.25 0.91 -0.75 4.62 5.03 2zyeB1 PHE 153 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 2zyeB1 PHE 153 HB3 0.01 0.07 -0.02 -0.04 3.06 3.07 2zyeB1 PHE 153 HD2 0.00 -0.02 -0.27 -0.04 7.28 6.95 2zyeB1 PHE 153 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 2zyeB1 PHE 153 HZ 0.00 0.02 -0.07 -0.04 7.32 7.24 2zyeB1 ILE 154 H 0.09 0.00 0.37 -0.55 8.25 8.16 2zyeB1 ILE 154 HA 0.06 0.03 0.55 -0.75 4.18 4.06 2zyeB1 ILE 154 HB 0.02 0.06 0.12 -0.04 1.89 2.04 2zyeB1 ILE 154 HG12 -0.01 0.00 -0.07 -0.04 1.49 1.38 2zyeB1 ILE 154 HG13 0.02 -0.08 -0.24 -0.04 1.21 0.87 2zyeB1 ILE 154 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 2zyeB1 ILE 154 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 2zyeB1 LYS 155 H 0.04 0.00 0.17 -0.55 8.42 8.07 2zyeB1 LYS 155 HA 0.06 0.22 0.94 -0.75 4.32 4.78 2zyeB1 LYS 155 HB2 0.03 -0.04 0.20 -0.04 1.87 2.01 2zyeB1 LYS 155 HB3 0.04 0.04 -0.00 -0.04 1.79 1.83 2zyeB1 LYS 155 HG2 0.06 0.00 0.03 -0.04 1.46 1.51 2zyeB1 LYS 155 HG3 0.06 0.02 0.04 -0.04 1.46 1.54 2zyeB1 LYS 155 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2zyeB1 LYS 155 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2zyeB1 LYS 155 HE2 0.06 0.01 -0.20 -0.04 2.99 2.81 2zyeB1 LYS 155 HE3 0.05 -0.17 -0.07 -0.04 2.99 2.76 2zyeB1 VAL 156 H 0.04 0.00 0.36 -0.55 8.24 8.10 2zyeB1 VAL 156 HA -0.05 0.24 0.92 -0.75 4.13 4.49 2zyeB1 VAL 156 HB -0.01 0.02 -0.12 -0.04 2.12 1.98 2zyeB1 VAL 156 HG13 0.00 -0.05 -0.50 -0.04 0.97 0.39 2zyeB1 VAL 156 HG23 0.03 -0.03 -0.26 -0.04 0.95 0.65 2zyeB1 ARG 157 H -0.11 0.00 0.36 -0.55 8.46 8.15 2zyeB1 ARG 157 HA -0.04 0.18 0.88 -0.75 4.34 4.60 2zyeB1 ARG 157 HB2 -0.22 -0.02 0.20 -0.04 1.90 1.82 2zyeB1 ARG 157 HB3 -0.80 0.03 0.03 -0.04 1.80 1.02 2zyeB1 ARG 157 HG2 -1.30 0.01 -0.11 -0.04 1.67 0.23 2zyeB1 ARG 157 HG3 -0.49 0.05 0.03 -0.04 1.67 1.22 2zyeB1 ARG 157 HD2 -2.66 0.00 -0.03 -0.04 3.22 0.49 2zyeB1 ARG 157 HD3 -0.84 -0.02 -0.03 -0.04 3.22 2.29 2zyeB1 GLN 158 H 0.13 0.00 0.33 -0.55 8.47 8.38 2zyeB1 GLN 158 HA 0.07 0.16 0.87 -0.75 4.36 4.70 2zyeB1 GLN 158 HB2 0.06 -0.03 -0.09 -0.04 2.15 2.05 2zyeB1 GLN 158 HB3 0.06 -0.00 0.08 -0.04 2.02 2.11 2zyeB1 GLN 158 HG2 0.05 -0.04 -0.44 -0.04 2.40 1.93 2zyeB1 GLN 158 HG3 0.06 -0.01 -0.14 -0.04 2.39 2.25 2zyeB1 TYR 159 H 0.22 0.00 0.37 -0.55 8.29 8.33 2zyeB1 TYR 159 HA 0.11 0.24 1.00 -0.75 4.56 5.16 2zyeB1 TYR 159 HB2 0.03 -0.04 0.11 -0.04 3.06 3.13 2zyeB1 TYR 159 HB3 0.06 0.12 0.01 -0.04 2.98 3.13 2zyeB1 TYR 159 HD2 0.05 0.17 -0.17 -0.04 7.15 7.16 2zyeB1 TYR 159 HE2 -0.02 0.06 -0.21 -0.04 6.85 6.64 2zyeB1 ASP 160 H 0.12 0.00 0.15 -0.55 8.40 8.12 2zyeB1 ASP 160 HA 0.08 0.03 0.69 -0.75 4.63 4.67 2zyeB1 ASP 160 HB2 0.06 0.05 0.07 -0.04 2.71 2.84 2zyeB1 ASP 160 HB3 0.05 -0.02 0.03 -0.04 2.70 2.71 2zyeB1 GLN 161 H 0.05 0.00 -0.07 -0.55 8.47 7.90 2zyeB1 GLN 161 HA 0.04 -0.00 0.17 -0.75 4.36 3.81 2zyeB1 GLN 161 HB2 0.04 -0.08 -0.30 -0.04 2.15 1.77 2zyeB1 GLN 161 HB3 0.04 0.09 0.04 -0.04 2.02 2.14 2zyeB1 GLN 161 HG2 0.03 0.01 -0.00 -0.04 2.40 2.39 2zyeB1 GLN 161 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.34 2zyeB1 ILE 162 H 0.05 0.00 -0.03 -0.55 8.25 7.72 2zyeB1 ILE 162 HA 0.03 0.10 0.68 -0.75 4.18 4.23 2zyeB1 ILE 162 HB 0.03 0.07 0.01 -0.04 1.89 1.96 2zyeB1 ILE 162 HG12 0.11 -0.00 -0.47 -0.04 1.49 1.09 2zyeB1 ILE 162 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.09 2zyeB1 ILE 162 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.68 2zyeB1 ILE 162 HD13 0.04 0.03 -0.10 -0.04 0.88 0.81 2zyeB1 ILE 163 H 0.01 0.00 0.20 -0.55 8.25 7.91 2zyeB1 ILE 163 HA 0.01 0.23 0.75 -0.75 4.18 4.42 2zyeB1 ILE 163 HB 0.00 -0.07 0.21 -0.04 1.89 1.99 2zyeB1 ILE 163 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 2zyeB1 ILE 163 HG13 0.01 0.01 0.07 -0.04 1.21 1.26 2zyeB1 ILE 163 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.83 2zyeB1 ILE 163 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 2zyeB1 ILE 164 H 0.01 0.00 0.36 -0.55 8.25 8.07 2zyeB1 ILE 164 HA 0.00 0.24 0.86 -0.75 4.18 4.53 2zyeB1 ILE 164 HB 0.00 0.02 -0.25 -0.04 1.89 1.63 2zyeB1 ILE 164 HG12 0.01 -0.00 -0.40 -0.04 1.49 1.05 2zyeB1 ILE 164 HG13 0.00 0.06 -0.09 -0.04 1.21 1.14 2zyeB1 ILE 164 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2zyeB1 ILE 164 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 2zyeB1 GLU 165 H 0.01 0.00 0.27 -0.55 8.60 8.34 2zyeB1 GLU 165 HA 0.03 0.31 0.87 -0.75 4.29 4.75 2zyeB1 GLU 165 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 2zyeB1 GLU 165 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 2zyeB1 GLU 165 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 2zyeB1 GLU 165 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 2zyeB1 GLU 165 HG2 0.03 0.00 -0.38 -0.04 2.34 1.95 2zyeB1 GLU 165 HG2 0.03 0.00 -0.38 -0.04 2.34 1.95 2zyeB1 GLU 165 HG3 0.02 0.10 -0.41 -0.04 2.34 2.01 2zyeB1 GLU 165 HG3 0.02 0.10 -0.41 -0.04 2.34 2.01 2zyeB1 ILE 166 H 0.07 0.00 0.17 -0.55 8.25 7.94 2zyeB1 ILE 166 HA 0.02 0.13 0.92 -0.75 4.18 4.50 2zyeB1 ILE 166 HB 0.03 0.09 0.09 -0.04 1.89 2.06 2zyeB1 ILE 166 HG12 0.01 -0.03 -0.23 -0.04 1.49 1.20 2zyeB1 ILE 166 HG13 0.02 -0.03 -0.55 -0.04 1.21 0.61 2zyeB1 ILE 166 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2zyeB1 ILE 166 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 2zyeB1 ALA 167 H 0.03 0.00 0.23 -0.55 8.40 8.11 2zyeB1 ALA 167 HA 0.05 0.01 0.40 -0.75 4.34 4.04 2zyeB1 ALA 167 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2zyeB1 GLY 168 H 0.05 0.00 -0.39 -0.55 8.43 7.54 2zyeB1 GLY 168 HA2 0.02 -0.04 0.18 -0.51 4.01 3.66 2zyeB1 GLY 168 HA3 0.02 0.12 0.39 -0.51 4.01 4.03 2zyeB1 HIS 169 H 0.24 0.00 -0.47 -0.55 8.41 7.64 2zyeB1 HIS 169 HA 0.00 0.09 0.76 -0.75 4.63 4.73 2zyeB1 HIS 169 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 2zyeB1 HIS 169 HB3 0.00 0.06 0.00 -0.04 3.20 3.23 2zyeB1 HIS 169 HD2 0.00 0.28 -0.05 -0.04 6.97 7.16 2zyeB1 HIS 169 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 2zyeB1 LYS 170 H 0.01 0.00 0.14 -0.55 8.42 8.02 2zyeB1 LYS 170 HA 0.03 0.08 0.63 -0.75 4.32 4.31 2zyeB1 LYS 170 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2zyeB1 LYS 170 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 2zyeB1 LYS 170 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 2zyeB1 LYS 170 HG3 0.01 0.10 -0.10 -0.04 1.46 1.43 2zyeB1 LYS 170 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2zyeB1 LYS 170 HD3 0.01 -0.00 -0.15 -0.04 1.68 1.50 2zyeB1 LYS 170 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 2zyeB1 LYS 170 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2zyeB1 ALA 171 H 0.03 0.00 0.41 -0.55 8.40 8.29 2zyeB1 ALA 171 HA 0.03 0.12 0.54 -0.75 4.34 4.28 2zyeB1 ALA 171 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 2zyeB1 ILE 172 H 0.02 0.00 0.07 -0.55 8.25 7.79 2zyeB1 ILE 172 HA 0.02 0.34 0.60 -0.75 4.18 4.38 2zyeB1 ILE 172 HB 0.02 -0.02 0.09 -0.04 1.89 1.93 2zyeB1 ILE 172 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 2zyeB1 ILE 172 HG13 0.02 -0.09 -0.57 -0.04 1.21 0.53 2zyeB1 ILE 172 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.61 2zyeB1 ILE 172 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2zyeB1 GLY 173 H 0.03 0.00 0.11 -0.55 8.43 8.02 2zyeB1 GLY 173 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 2zyeB1 GLY 173 HA3 0.03 0.07 0.48 -0.51 4.01 4.07 2zyeB1 THR 174 H 0.03 0.00 0.17 -0.55 8.28 7.94 2zyeB1 THR 174 HA 0.07 0.25 0.67 -0.75 4.39 4.62 2zyeB1 THR 174 HB 0.04 -0.06 0.15 -0.04 4.32 4.41 2zyeB1 THR 174 HG23 0.06 0.05 -0.14 -0.04 1.22 1.14 2zyeB1 VAL 175 H 0.10 0.00 0.39 -0.55 8.24 8.19 2zyeB1 VAL 175 HA 0.04 0.15 1.01 -0.75 4.13 4.58 2zyeB1 VAL 175 HB 0.06 0.01 0.05 -0.04 2.12 2.20 2zyeB1 VAL 175 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2zyeB1 VAL 175 HG23 0.02 0.04 -0.25 -0.04 0.95 0.72 2zyeB1 LEU 176 H 0.04 0.00 0.31 -0.55 8.37 8.18 2zyeB1 LEU 176 HA 0.09 0.34 1.09 -0.75 4.35 5.12 2zyeB1 LEU 176 HB2 0.03 -0.02 0.11 -0.04 1.64 1.71 2zyeB1 LEU 176 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.54 2zyeB1 LEU 176 HG 0.04 0.07 -0.01 -0.04 1.64 1.69 2zyeB1 LEU 176 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2zyeB1 LEU 176 HD23 0.05 0.02 -0.23 -0.04 0.89 0.69 2zyeB1 VAL 177 H 0.05 0.00 0.35 -0.55 8.24 8.09 2zyeB1 VAL 177 HA -0.01 0.35 1.06 -0.75 4.13 4.78 2zyeB1 VAL 177 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 2zyeB1 VAL 177 HG13 -0.06 0.04 -0.11 -0.04 0.97 0.80 2zyeB1 VAL 177 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 2zyeB1 GLY 178 H -0.03 0.00 0.26 -0.55 8.43 8.11 2zyeB1 GLY 178 HA2 -0.05 0.06 0.45 -0.51 4.01 3.96 2zyeB1 GLY 178 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 2zyeB1 PRO 179 HA -0.02 0.08 0.31 -0.51 4.44 4.30 2zyeB1 PRO 179 HB2 -0.01 0.04 0.17 -0.04 2.28 2.43 2zyeB1 PRO 179 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2zyeB1 PRO 179 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2zyeB1 PRO 179 HG3 -0.01 0.04 0.13 -0.04 2.03 2.14 2zyeB1 PRO 179 HD2 -0.02 0.20 0.19 -0.04 3.68 4.01 2zyeB1 PRO 179 HD3 -0.03 0.12 0.22 -0.04 3.65 3.91 2zyeB1 THR 180 H -0.02 0.00 0.19 -0.55 8.28 7.90 2zyeB1 THR 180 HA -0.02 0.16 0.70 -0.75 4.39 4.48 2zyeB1 THR 180 HB -0.02 -0.06 -0.21 -0.04 4.32 4.00 2zyeB1 THR 180 HG23 -0.02 0.04 -0.32 -0.04 1.22 0.88 2zyeB1 PRO 181 HA -0.01 0.08 0.46 -0.51 4.44 4.46 2zyeB1 PRO 181 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 2zyeB1 PRO 181 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2zyeB1 PRO 181 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2zyeB1 PRO 181 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2zyeB1 PRO 181 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2zyeB1 PRO 181 HD3 -0.02 0.21 0.17 -0.04 3.65 3.97 2zyeB1 VAL 182 H -0.01 0.00 -0.21 -0.55 8.24 7.47 2zyeB1 VAL 182 HA -0.01 0.12 0.59 -0.75 4.13 4.08 2zyeB1 VAL 182 HB -0.01 0.05 -0.24 -0.04 2.12 1.88 2zyeB1 VAL 182 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 2zyeB1 VAL 182 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2zyeB1 ASN 183 H -0.01 0.00 0.16 -0.55 8.53 8.13 2zyeB1 ASN 183 HA -0.01 0.23 0.92 -0.75 4.76 5.14 2zyeB1 ASN 183 HB2 -0.01 0.17 0.33 -0.04 2.88 3.33 2zyeB1 ASN 183 HB3 -0.01 0.01 0.08 -0.04 2.79 2.83 2zyeB1 ILE 184 H -0.01 0.00 0.36 -0.55 8.25 8.06 2zyeB1 ILE 184 HA -0.01 0.17 0.90 -0.75 4.18 4.48 2zyeB1 ILE 184 HB -0.01 -0.01 0.25 -0.04 1.89 2.08 2zyeB1 ILE 184 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.30 2zyeB1 ILE 184 HG13 -0.01 0.14 -0.39 -0.04 1.21 0.90 2zyeB1 ILE 184 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2zyeB1 ILE 184 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2zyeB1 ILE 185 H -0.01 0.00 0.24 -0.55 8.25 7.93 2zyeB1 ILE 185 HA -0.00 0.07 0.99 -0.75 4.18 4.49 2zyeB1 ILE 185 HB -0.01 0.01 0.11 -0.04 1.89 1.96 2zyeB1 ILE 185 HG12 -0.01 -0.01 -0.27 -0.04 1.49 1.17 2zyeB1 ILE 185 HG13 -0.00 0.02 -0.21 -0.04 1.21 0.97 2zyeB1 ILE 185 HG23 -0.01 0.03 -0.19 -0.04 0.93 0.72 2zyeB1 ILE 185 HD13 -0.00 0.00 -0.24 -0.04 0.88 0.60 2zyeB1 GLY 186 H -0.00 0.00 -0.12 -0.55 8.43 7.76 2zyeB1 GLY 186 HA2 -0.01 0.35 0.68 -0.51 4.01 4.52 2zyeB1 GLY 186 HA3 -0.00 0.13 -0.06 -0.51 4.01 3.56 2zyeB1 ARG 187 H -0.00 0.00 0.17 -0.55 8.46 8.07 2zyeB1 ARG 187 HA -0.00 0.01 0.08 -0.75 4.34 3.67 2zyeB1 ARG 187 HB2 0.00 0.07 0.21 -0.04 1.90 2.15 2zyeB1 ARG 187 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 2zyeB1 ARG 187 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.60 2zyeB1 ARG 187 HG3 -0.00 0.20 0.05 -0.04 1.67 1.87 2zyeB1 ARG 187 HD2 0.00 -0.04 0.02 -0.04 3.22 3.15 2zyeB1 ARG 187 HD3 -0.00 0.11 0.03 -0.04 3.22 3.32 2zyeB1 ASN 188 H 0.01 0.00 -0.15 -0.55 8.53 7.84 2zyeB1 ASN 188 HA 0.01 0.08 0.37 -0.75 4.76 4.46 2zyeB1 ASN 188 HB2 0.02 -0.01 0.10 -0.04 2.88 2.94 2zyeB1 ASN 188 HB3 0.01 0.08 0.16 -0.04 2.79 3.00 2zyeB1 LEU 189 H 0.00 0.00 -0.32 -0.55 8.37 7.51 2zyeB1 LEU 189 HA 0.01 0.15 0.83 -0.75 4.35 4.59 2zyeB1 LEU 189 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 2zyeB1 LEU 189 HB3 0.01 0.03 -0.02 -0.04 1.64 1.61 2zyeB1 LEU 189 HG 0.01 -0.08 -0.12 -0.04 1.64 1.42 2zyeB1 LEU 189 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2zyeB1 LEU 189 HD23 0.02 0.02 -0.17 -0.04 0.89 0.71 2zyeB1 LEU 190 H -0.00 0.00 -0.05 -0.55 8.37 7.77 2zyeB1 LEU 190 HA -0.02 0.05 0.43 -0.75 4.35 4.06 2zyeB1 LEU 190 HB2 -0.01 0.00 -0.05 -0.04 1.64 1.54 2zyeB1 LEU 190 HB3 -0.02 0.00 -0.11 -0.04 1.64 1.47 2zyeB1 LEU 190 HG -0.01 0.14 -0.30 -0.04 1.64 1.43 2zyeB1 LEU 190 HD13 -0.01 -0.03 -0.32 -0.04 0.93 0.53 2zyeB1 LEU 190 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2zyeB1 THR 191 H -0.00 0.00 -0.18 -0.55 8.28 7.55 2zyeB1 THR 191 HA -0.00 0.08 0.58 -0.75 4.39 4.29 2zyeB1 THR 191 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 2zyeB1 THR 191 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 2zyeB1 GLN 192 H 0.00 0.00 -0.43 -0.55 8.47 7.50 2zyeB1 GLN 192 HA 0.01 0.05 0.47 -0.75 4.36 4.13 2zyeB1 GLN 192 HB2 0.01 0.09 0.17 -0.04 2.15 2.38 2zyeB1 GLN 192 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2zyeB1 GLN 192 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 2zyeB1 GLN 192 HG3 0.01 0.18 0.19 -0.04 2.39 2.73 2zyeB1 ILE 193 H -0.01 0.00 -0.27 -0.55 8.25 7.42 2zyeB1 ILE 193 HA 0.04 0.16 0.72 -0.75 4.18 4.34 2zyeB1 ILE 193 HB -0.19 -0.01 0.10 -0.04 1.89 1.75 2zyeB1 ILE 193 HG12 -0.04 0.07 0.07 -0.04 1.49 1.55 2zyeB1 ILE 193 HG13 -0.09 -0.00 -0.16 -0.04 1.21 0.93 2zyeB1 ILE 193 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 2zyeB1 ILE 193 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 2zyeB1 GLY 194 H -0.01 0.00 -0.47 -0.55 8.43 7.40 2zyeB1 GLY 194 HA2 -0.00 0.03 0.28 -0.51 4.01 3.80 2zyeB1 GLY 194 HA3 -0.00 0.03 0.39 -0.51 4.01 3.92 2zyeB1 ALA 195 H -0.03 0.00 -0.07 -0.55 8.40 7.75 2zyeB1 ALA 195 HA -0.03 0.11 0.57 -0.75 4.34 4.23 2zyeB1 ALA 195 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.28 2zyeB1 THR 196 H -0.01 0.00 0.22 -0.55 8.28 7.94 2zyeB1 THR 196 HA -0.00 0.09 0.65 -0.75 4.39 4.38 2zyeB1 THR 196 HB -0.01 0.03 0.04 -0.04 4.32 4.34 2zyeB1 THR 196 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 2zyeB1 LEU 197 H 0.01 0.00 0.12 -0.55 8.37 7.95 2zyeB1 LEU 197 HA 0.03 0.14 0.77 -0.75 4.35 4.54 2zyeB1 LEU 197 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 2zyeB1 LEU 197 HB3 0.10 -0.01 -0.06 -0.04 1.64 1.64 2zyeB1 LEU 197 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 2zyeB1 LEU 197 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2zyeB1 LEU 197 HD23 0.02 0.01 0.02 -0.04 0.89 0.91 2zyeB1 ASN 198 H 0.07 0.00 0.12 -0.55 8.53 8.17 2zyeB1 ASN 198 HA -0.06 0.11 0.83 -0.75 4.76 4.89 2zyeB1 ASN 198 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 2zyeB1 ASN 198 HB3 -0.01 -0.01 -0.01 -0.04 2.79 2.71 2zyeB1 PHE 199 H -0.37 0.00 0.03 -0.55 8.34 7.44 2zyeB1 PHE 199 HA -0.01 0.15 0.01 -0.75 4.62 4.01 2zyeB1 PHE 199 HB2 -0.02 0.01 0.10 -0.04 3.15 3.19 2zyeB1 PHE 199 HB3 -0.03 0.13 0.08 -0.04 3.06 3.19 2zyeB1 PHE 199 HD2 -0.02 -0.01 -0.20 -0.04 7.28 7.02 2zyeB1 PHE 199 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2zyeB1 PHE 199 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24