============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 3.152 24.556 -7.622 -99.200 -91.000 HIS 25 0.900 -0.086 -9.928 -13.317 -99.200 -91.000 HIS 27 0.900 8.152 -8.826 -7.003 -99.200 -91.000 HIS 46 0.900 -0.895 -3.076 -19.019 -99.200 -91.000 HIS 56 0.900 16.218 -0.103 -18.804 -99.200 -91.000 HIS 59 0.900 23.255 -4.304 -17.171 -99.200 -91.000 HIS 70 0.900 6.604 2.321 -19.930 -99.200 -91.000 HIS 80 0.900 5.224 6.505 -3.068 -99.200 -91.000 TRP 81 1.040 4.214 -0.371 -1.790 -99.200 -91.000 TRP6 81 1.020 1.947 -0.009 -2.328 -99.200 -91.000 HIS 87 0.900 -1.683 8.759 9.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3eB1 MET 101 HA -0.00 -0.01 0.15 -0.75 4.52 3.91 1l3eB1 MET 101 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1l3eB1 MET 101 HB3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1l3eB1 MET 101 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 1l3eB1 MET 101 HG3 -0.01 0.02 -0.03 -0.04 2.56 2.49 1l3eB1 MET 101 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1l3eB1 GLY 102 H -0.00 0.16 0.07 -0.55 8.43 8.12 1l3eB1 GLY 102 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 1l3eB1 GLY 102 HA3 -0.01 0.07 0.38 -0.51 4.01 3.95 1l3eB1 SER 103 H 0.01 0.13 -0.32 -0.55 8.46 7.73 1l3eB1 SER 103 HA -0.01 0.12 0.33 -0.75 4.49 4.18 1l3eB1 SER 103 HB2 0.03 0.10 0.04 -0.04 3.95 4.07 1l3eB1 SER 103 HB3 0.04 -0.07 0.18 -0.04 3.93 4.05 1l3eB1 GLY 104 H -0.01 0.44 0.27 -0.55 8.43 8.59 1l3eB1 GLY 104 HA2 0.01 0.04 0.50 -0.51 4.01 4.05 1l3eB1 GLY 104 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 1l3eB1 ALA 105 H 0.03 0.36 0.13 -0.55 8.40 8.37 1l3eB1 ALA 105 HA 0.03 0.00 0.29 -0.75 4.34 3.92 1l3eB1 ALA 105 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 1l3eB1 HIS 106 H 0.11 0.14 -0.16 -0.55 8.41 7.96 1l3eB1 HIS 106 HA 0.00 0.19 0.69 -0.75 4.63 4.75 1l3eB1 HIS 106 HB2 0.00 -0.00 -0.11 -0.04 3.26 3.11 1l3eB1 HIS 106 HB3 0.00 -0.00 0.14 -0.04 3.20 3.29 1l3eB1 HIS 106 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 1l3eB1 HIS 106 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1l3eB1 THR 107 H 0.05 0.35 -0.15 -0.55 8.28 7.98 1l3eB1 THR 107 HA -0.14 0.06 0.41 -0.75 4.39 3.97 1l3eB1 THR 107 HB -0.06 0.20 -0.00 -0.04 4.32 4.42 1l3eB1 THR 107 HG23 -0.00 -0.00 -0.17 -0.04 1.22 1.00 1l3eB1 ALA 108 H -0.05 0.18 0.03 -0.55 8.40 8.01 1l3eB1 ALA 108 HA 0.01 0.09 0.41 -0.75 4.34 4.09 1l3eB1 ALA 108 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1l3eB1 ASP 109 H -0.00 0.51 0.41 -0.55 8.40 8.77 1l3eB1 ASP 109 HA -0.01 0.10 0.42 -0.75 4.63 4.39 1l3eB1 ASP 109 HB2 -0.00 0.18 0.19 -0.04 2.71 3.04 1l3eB1 ASP 109 HB3 -0.00 -0.12 0.15 -0.04 2.70 2.69 1l3eB1 PRO 110 HA 0.00 0.11 0.46 -0.51 4.44 4.49 1l3eB1 PRO 110 HB2 0.00 0.02 0.02 -0.04 2.28 2.29 1l3eB1 PRO 110 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1l3eB1 PRO 110 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 1l3eB1 PRO 110 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1l3eB1 PRO 110 HD2 -0.01 0.02 0.26 -0.04 3.68 3.91 1l3eB1 PRO 110 HD3 -0.01 0.43 0.34 -0.04 3.65 4.37 1l3eB1 GLU 111 H -0.00 0.17 -0.24 -0.55 8.60 7.99 1l3eB1 GLU 111 HA 0.00 0.10 0.35 -0.75 4.29 3.99 1l3eB1 GLU 111 HB2 0.00 0.00 0.01 -0.04 2.09 2.06 1l3eB1 GLU 111 HB3 0.00 0.03 0.03 -0.04 1.99 2.02 1l3eB1 GLU 111 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1l3eB1 GLU 111 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1l3eB1 LYS 112 H 0.00 0.27 -0.65 -0.55 8.42 7.49 1l3eB1 LYS 112 HA 0.00 0.10 0.66 -0.75 4.32 4.33 1l3eB1 LYS 112 HB2 -0.00 0.22 0.07 -0.04 1.87 2.11 1l3eB1 LYS 112 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 1l3eB1 LYS 112 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 1l3eB1 LYS 112 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1l3eB1 LYS 112 HD2 0.00 -0.06 -0.14 -0.04 1.69 1.45 1l3eB1 LYS 112 HD3 -0.00 0.13 0.00 -0.04 1.68 1.77 1l3eB1 LYS 112 HE2 -0.00 0.05 0.04 -0.04 2.99 3.03 1l3eB1 LYS 112 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1l3eB1 ARG 113 H 0.00 0.36 -0.14 -0.55 8.46 8.13 1l3eB1 ARG 113 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1l3eB1 ARG 113 HB2 0.01 -0.02 0.16 -0.04 1.90 2.00 1l3eB1 ARG 113 HB3 0.01 0.15 0.11 -0.04 1.80 2.03 1l3eB1 ARG 113 HG2 0.02 -0.00 -0.06 -0.04 1.67 1.59 1l3eB1 ARG 113 HG3 0.02 -0.06 0.05 -0.04 1.67 1.64 1l3eB1 ARG 113 HD2 0.02 0.18 -0.03 -0.04 3.22 3.35 1l3eB1 ARG 113 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1l3eB1 LYS 114 H 0.01 0.21 -0.69 -0.55 8.42 7.40 1l3eB1 LYS 114 HA 0.02 0.12 0.49 -0.75 4.32 4.20 1l3eB1 LYS 114 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1l3eB1 LYS 114 HB3 0.01 0.09 0.08 -0.04 1.79 1.93 1l3eB1 LYS 114 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1l3eB1 LYS 114 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.23 1l3eB1 LYS 114 HD2 0.02 -0.05 0.08 -0.04 1.69 1.70 1l3eB1 LYS 114 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1l3eB1 LYS 114 HE2 0.01 0.03 0.00 -0.04 2.99 3.00 1l3eB1 LYS 114 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1l3eB1 LEU 115 H 0.01 0.26 -0.05 -0.55 8.37 8.04 1l3eB1 LEU 115 HA 0.01 0.05 0.50 -0.75 4.35 4.15 1l3eB1 LEU 115 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 1l3eB1 LEU 115 HB3 0.01 -0.03 0.06 -0.04 1.64 1.63 1l3eB1 LEU 115 HG 0.01 0.05 0.10 -0.04 1.64 1.76 1l3eB1 LEU 115 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1l3eB1 LEU 115 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1l3eB1 ILE 116 H 0.01 0.51 -0.26 -0.55 8.25 7.96 1l3eB1 ILE 116 HA -0.00 0.04 0.43 -0.75 4.18 3.89 1l3eB1 ILE 116 HB 0.01 0.12 0.03 -0.04 1.89 2.00 1l3eB1 ILE 116 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 1l3eB1 ILE 116 HG13 -0.00 0.12 -0.04 -0.04 1.21 1.24 1l3eB1 ILE 116 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1l3eB1 ILE 116 HD13 -0.02 -0.03 -0.30 -0.04 0.88 0.49 1l3eB1 GLN 117 H 0.02 0.33 -0.38 -0.55 8.47 7.89 1l3eB1 GLN 117 HA 0.06 0.09 0.44 -0.75 4.36 4.19 1l3eB1 GLN 117 HB2 0.03 0.17 0.26 -0.04 2.15 2.58 1l3eB1 GLN 117 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 1l3eB1 GLN 117 HG2 0.06 0.02 -0.05 -0.04 2.40 2.38 1l3eB1 GLN 117 HG3 0.09 -0.02 0.03 -0.04 2.39 2.45 1l3eB1 GLN 117 HE21 0.03 -0.07 -0.09 -0.04 6.97 6.80 1l3eB1 GLN 117 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.62 1l3eB1 GLN 118 H 0.01 0.47 -0.10 -0.55 8.47 8.30 1l3eB1 GLN 118 HA 0.01 0.07 0.47 -0.75 4.36 4.16 1l3eB1 GLN 118 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 1l3eB1 GLN 118 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 1l3eB1 GLN 118 HG2 0.02 -0.00 0.06 -0.04 2.40 2.44 1l3eB1 GLN 118 HG3 0.02 0.08 0.06 -0.04 2.39 2.50 1l3eB1 GLN 118 HE21 0.04 -0.00 0.00 -0.04 6.97 6.97 1l3eB1 GLN 118 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1l3eB1 GLN 119 H -0.01 0.47 -0.31 -0.55 8.47 8.07 1l3eB1 GLN 119 HA -0.06 -0.01 0.45 -0.75 4.36 3.99 1l3eB1 GLN 119 HB2 -0.02 0.27 0.21 -0.04 2.15 2.58 1l3eB1 GLN 119 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.94 1l3eB1 GLN 119 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.34 1l3eB1 GLN 119 HG3 -0.05 -0.05 0.06 -0.04 2.39 2.31 1l3eB1 GLN 119 HE21 -0.02 0.47 0.12 -0.04 6.97 7.50 1l3eB1 GLN 119 HE22 -0.06 -0.07 0.02 -0.04 7.69 7.53 1l3eB1 LEU 120 H -0.02 0.36 -0.47 -0.55 8.37 7.69 1l3eB1 LEU 120 HA -0.12 0.04 0.50 -0.75 4.35 4.02 1l3eB1 LEU 120 HB2 0.00 0.28 0.19 -0.04 1.64 2.07 1l3eB1 LEU 120 HB3 -0.09 0.07 0.00 -0.04 1.64 1.59 1l3eB1 LEU 120 HG -0.09 -0.06 -0.03 -0.04 1.64 1.42 1l3eB1 LEU 120 HD13 0.40 0.01 -0.08 -0.04 0.93 1.21 1l3eB1 LEU 120 HD23 -0.97 -0.01 -0.02 -0.04 0.89 -0.14 1l3eB1 VAL 121 H -0.04 0.36 -0.24 -0.55 8.24 7.76 1l3eB1 VAL 121 HA -0.08 0.13 0.60 -0.75 4.13 4.02 1l3eB1 VAL 121 HB -0.01 -0.00 0.18 -0.04 2.12 2.25 1l3eB1 VAL 121 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1l3eB1 VAL 121 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 1l3eB1 LEU 122 H -0.02 0.96 0.10 -0.55 8.37 8.87 1l3eB1 LEU 122 HA 0.04 0.01 0.47 -0.75 4.35 4.11 1l3eB1 LEU 122 HB2 0.04 -0.08 0.08 -0.04 1.64 1.64 1l3eB1 LEU 122 HB3 -0.01 0.32 0.19 -0.04 1.64 2.10 1l3eB1 LEU 122 HG -0.04 0.12 -0.17 -0.04 1.64 1.51 1l3eB1 LEU 122 HD13 0.05 0.02 -0.25 -0.04 0.93 0.71 1l3eB1 LEU 122 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.61 1l3eB1 LEU 123 H -0.04 0.41 -0.39 -0.55 8.37 7.81 1l3eB1 LEU 123 HA 0.00 -0.00 0.41 -0.75 4.35 4.00 1l3eB1 LEU 123 HB2 -0.09 0.19 0.23 -0.04 1.64 1.92 1l3eB1 LEU 123 HB3 -0.09 -0.00 -0.02 -0.04 1.64 1.48 1l3eB1 LEU 123 HG -0.04 -0.07 0.08 -0.04 1.64 1.57 1l3eB1 LEU 123 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1l3eB1 LEU 123 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1l3eB1 LEU 124 H -0.09 0.29 -0.47 -0.55 8.37 7.56 1l3eB1 LEU 124 HA -0.11 0.04 0.40 -0.75 4.35 3.92 1l3eB1 LEU 124 HB2 -0.13 0.10 0.34 -0.04 1.64 1.91 1l3eB1 LEU 124 HB3 -0.07 -0.04 0.02 -0.04 1.64 1.50 1l3eB1 LEU 124 HG -0.24 -0.05 0.06 -0.04 1.64 1.36 1l3eB1 LEU 124 HD13 -0.51 -0.02 0.04 -0.04 0.93 0.40 1l3eB1 LEU 124 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.43 1l3eB1 HIS 125 H 0.09 0.61 -0.28 -0.55 8.41 8.28 1l3eB1 HIS 125 HA -0.01 0.04 0.42 -0.75 4.63 4.33 1l3eB1 HIS 125 HB2 -0.01 0.04 0.12 -0.04 3.26 3.38 1l3eB1 HIS 125 HB3 -0.00 0.06 0.34 -0.04 3.20 3.56 1l3eB1 HIS 125 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 1l3eB1 HIS 125 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 1l3eB1 ALA 126 H 0.26 0.86 0.15 -0.55 8.40 9.13 1l3eB1 ALA 126 HA -0.02 -0.14 0.36 -0.75 4.34 3.79 1l3eB1 ALA 126 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1l3eB1 HIS 127 H 0.07 0.37 -0.91 -0.55 8.41 7.40 1l3eB1 HIS 127 HA -0.05 -0.02 0.41 -0.75 4.63 4.22 1l3eB1 HIS 127 HB2 -0.06 0.15 0.13 -0.04 3.26 3.43 1l3eB1 HIS 127 HB3 -0.07 0.21 0.17 -0.04 3.20 3.47 1l3eB1 HIS 127 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.82 1l3eB1 HIS 127 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 1l3eB1 LYS 128 H -0.05 0.60 0.11 -0.55 8.42 8.53 1l3eB1 LYS 128 HA -0.15 0.12 0.72 -0.75 4.32 4.25 1l3eB1 LYS 128 HB2 -0.08 0.04 0.13 -0.04 1.87 1.92 1l3eB1 LYS 128 HB3 -0.07 -0.06 0.06 -0.04 1.79 1.68 1l3eB1 LYS 128 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1l3eB1 LYS 128 HG3 0.05 0.10 0.04 -0.04 1.46 1.61 1l3eB1 LYS 128 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1l3eB1 LYS 128 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 1l3eB1 LYS 128 HE2 -0.00 0.26 -0.02 -0.04 2.99 3.19 1l3eB1 LYS 128 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1l3eB1 CYS 129 H -0.27 1.04 0.05 -0.55 8.50 8.77 1l3eB1 CYS 129 HA -0.26 0.03 0.39 -0.75 4.58 3.99 1l3eB1 CYS 129 HB2 -1.20 0.02 -0.28 -0.04 2.97 1.46 1l3eB1 CYS 129 HB3 -0.24 0.01 0.05 -0.04 2.97 2.76 1l3eB1 GLN 130 H -0.12 0.54 -0.12 -0.55 8.47 8.23 1l3eB1 GLN 130 HA -0.05 0.00 0.41 -0.75 4.36 3.96 1l3eB1 GLN 130 HB2 -0.06 0.25 0.13 -0.04 2.15 2.42 1l3eB1 GLN 130 HB3 -0.06 0.05 -0.04 -0.04 2.02 1.93 1l3eB1 GLN 130 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 1l3eB1 GLN 130 HG3 -0.03 -0.01 0.07 -0.04 2.39 2.39 1l3eB1 GLN 130 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 1l3eB1 GLN 130 HE22 0.01 -0.11 -0.05 -0.04 7.69 7.50 1l3eB1 ARG 131 H -0.12 0.17 -0.91 -0.55 8.46 7.05 1l3eB1 ARG 131 HA -0.07 0.10 0.70 -0.75 4.34 4.31 1l3eB1 ARG 131 HB2 -0.16 0.13 0.12 -0.04 1.90 1.95 1l3eB1 ARG 131 HB3 -0.10 0.06 0.06 -0.04 1.80 1.78 1l3eB1 ARG 131 HG2 -0.07 -0.03 0.08 -0.04 1.67 1.62 1l3eB1 ARG 131 HG3 -0.07 -0.03 0.12 -0.04 1.67 1.64 1l3eB1 ARG 131 HD2 -0.17 0.06 0.03 -0.04 3.22 3.10 1l3eB1 ARG 131 HD3 -0.13 -0.00 0.03 -0.04 3.22 3.08 1l3eB1 ARG 132 H -0.08 0.38 -0.25 -0.55 8.46 7.96 1l3eB1 ARG 132 HA -0.04 0.13 0.74 -0.75 4.34 4.41 1l3eB1 ARG 132 HB2 -0.07 0.08 0.08 -0.04 1.90 1.95 1l3eB1 ARG 132 HB3 -0.06 0.06 0.22 -0.04 1.80 1.98 1l3eB1 ARG 132 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.45 1l3eB1 ARG 132 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1l3eB1 ARG 132 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1l3eB1 ARG 132 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.14 1l3eB1 GLU 133 H -0.04 0.41 0.09 -0.55 8.60 8.50 1l3eB1 GLU 133 HA -0.02 0.09 0.34 -0.75 4.29 3.95 1l3eB1 GLU 133 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1l3eB1 GLU 133 HB3 -0.02 0.08 0.00 -0.04 1.99 2.02 1l3eB1 GLU 133 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 1l3eB1 GLU 133 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1l3eB1 GLN 134 H -0.03 0.13 -0.54 -0.55 8.47 7.47 1l3eB1 GLN 134 HA -0.02 0.05 0.36 -0.75 4.36 4.00 1l3eB1 GLN 134 HB2 -0.04 0.05 0.04 -0.04 2.15 2.16 1l3eB1 GLN 134 HB3 -0.03 0.02 -0.08 -0.04 2.02 1.89 1l3eB1 GLN 134 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 1l3eB1 GLN 134 HG3 -0.03 0.04 0.06 -0.04 2.39 2.42 1l3eB1 GLN 134 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 1l3eB1 GLN 134 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.61 1l3eB1 ALA 135 H -0.03 0.23 -0.29 -0.55 8.40 7.76 1l3eB1 ALA 135 HA -0.02 0.10 0.58 -0.75 4.34 4.25 1l3eB1 ALA 135 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1l3eB1 ASN 136 H -0.02 0.43 -0.15 -0.55 8.53 8.24 1l3eB1 ASN 136 HA -0.01 0.08 0.56 -0.75 4.76 4.63 1l3eB1 ASN 136 HB2 -0.02 0.23 0.05 -0.04 2.88 3.09 1l3eB1 ASN 136 HB3 -0.01 -0.03 -0.09 -0.04 2.79 2.62 1l3eB1 ASN 136 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1l3eB1 ASN 136 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.65 1l3eB1 GLY 137 H -0.01 0.10 -0.75 -0.55 8.43 7.22 1l3eB1 GLY 137 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1l3eB1 GLY 137 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.76 1l3eB1 GLU 138 H -0.01 0.07 0.16 -0.55 8.60 8.28 1l3eB1 GLU 138 HA -0.00 -0.01 0.47 -0.75 4.29 3.99 1l3eB1 GLU 138 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 1l3eB1 GLU 138 HB3 -0.00 0.00 0.20 -0.04 1.99 2.15 1l3eB1 GLU 138 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.13 1l3eB1 GLU 138 HG3 -0.00 0.06 -0.06 -0.04 2.34 2.29 1l3eB1 VAL 139 H -0.00 0.14 0.26 -0.55 8.24 8.09 1l3eB1 VAL 139 HA -0.00 0.18 0.87 -0.75 4.13 4.41 1l3eB1 VAL 139 HB -0.00 -0.03 0.01 -0.04 2.12 2.06 1l3eB1 VAL 139 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1l3eB1 VAL 139 HG23 -0.01 0.07 -0.25 -0.04 0.95 0.71 1l3eB1 ARG 140 H 0.00 0.10 0.10 -0.55 8.46 8.11 1l3eB1 ARG 140 HA 0.00 0.06 0.35 -0.75 4.34 4.00 1l3eB1 ARG 140 HB2 0.00 0.04 -0.02 -0.04 1.90 1.88 1l3eB1 ARG 140 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1l3eB1 ARG 140 HG2 0.01 -0.07 -0.04 -0.04 1.67 1.53 1l3eB1 ARG 140 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 1l3eB1 ARG 140 HD2 0.00 0.04 0.05 -0.04 3.22 3.27 1l3eB1 ARG 140 HD3 0.00 -0.00 0.07 -0.04 3.22 3.25 1l3eB1 GLN 141 H 0.00 0.10 0.11 -0.55 8.47 8.14 1l3eB1 GLN 141 HA 0.01 0.04 0.46 -0.75 4.36 4.11 1l3eB1 GLN 141 HB2 -0.00 0.05 0.00 -0.04 2.15 2.16 1l3eB1 GLN 141 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1l3eB1 GLN 141 HG2 -0.00 0.01 0.09 -0.04 2.40 2.45 1l3eB1 GLN 141 HG3 -0.00 -0.07 0.14 -0.04 2.39 2.42 1l3eB1 GLN 141 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 1l3eB1 GLN 141 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 1l3eB1 CYS 142 H 0.02 0.15 0.19 -0.55 8.50 8.31 1l3eB1 CYS 142 HA 0.02 0.02 0.29 -0.75 4.58 4.16 1l3eB1 CYS 142 HB2 0.04 -0.01 0.10 -0.04 2.97 3.07 1l3eB1 CYS 142 HB3 0.03 -0.06 -0.15 -0.04 2.97 2.74 1l3eB1 ASN 143 H -0.01 0.12 0.15 -0.55 8.53 8.24 1l3eB1 ASN 143 HA -0.03 0.16 0.45 -0.75 4.76 4.59 1l3eB1 ASN 143 HB2 -0.03 -0.05 0.14 -0.04 2.88 2.90 1l3eB1 ASN 143 HB3 -0.05 0.01 0.02 -0.04 2.79 2.73 1l3eB1 ASN 143 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1l3eB1 ASN 143 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 1l3eB1 LEU 144 H -0.07 0.00 -0.35 -0.55 8.37 7.41 1l3eB1 LEU 144 HA -0.18 0.29 0.92 -0.75 4.35 4.63 1l3eB1 LEU 144 HB2 -0.23 -0.11 0.11 -0.04 1.64 1.36 1l3eB1 LEU 144 HB3 -0.21 0.11 0.03 -0.04 1.64 1.53 1l3eB1 LEU 144 HG -0.14 -0.04 0.04 -0.04 1.64 1.46 1l3eB1 LEU 144 HD13 -0.32 -0.02 0.07 -0.04 0.93 0.63 1l3eB1 LEU 144 HD23 -0.28 0.03 0.01 -0.04 0.89 0.60 1l3eB1 PRO 145 HA -0.00 0.07 0.30 -0.51 4.44 4.30 1l3eB1 PRO 145 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.20 1l3eB1 PRO 145 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1l3eB1 PRO 145 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 1l3eB1 PRO 145 HG3 -0.03 0.11 0.03 -0.04 2.03 2.10 1l3eB1 PRO 145 HD2 -0.16 0.07 0.21 -0.04 3.68 3.76 1l3eB1 PRO 145 HD3 -0.08 0.46 -0.17 -0.04 3.65 3.82 1l3eB1 HIS 146 H -0.11 0.09 -0.73 -0.55 8.41 7.12 1l3eB1 HIS 146 HA -0.05 0.03 0.28 -0.75 4.63 4.14 1l3eB1 HIS 146 HB2 -0.10 0.04 0.01 -0.04 3.26 3.17 1l3eB1 HIS 146 HB3 -0.06 0.01 -0.01 -0.04 3.20 3.10 1l3eB1 HIS 146 HD2 -0.05 -0.03 -0.05 -0.04 6.97 6.80 1l3eB1 HIS 146 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.69 1l3eB1 CYS 147 H 0.06 0.48 -0.43 -0.55 8.50 8.06 1l3eB1 CYS 147 HA 0.17 0.06 0.47 -0.75 4.58 4.52 1l3eB1 CYS 147 HB2 0.14 0.04 0.03 -0.04 2.97 3.13 1l3eB1 CYS 147 HB3 0.45 0.01 0.10 -0.04 2.97 3.49 1l3eB1 ARG 148 H 0.06 0.17 0.07 -0.55 8.46 8.21 1l3eB1 ARG 148 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1l3eB1 ARG 148 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 1l3eB1 ARG 148 HB3 0.02 0.00 0.15 -0.04 1.80 1.94 1l3eB1 ARG 148 HG2 0.03 0.23 0.15 -0.04 1.67 2.04 1l3eB1 ARG 148 HG3 0.02 0.01 -0.18 -0.04 1.67 1.47 1l3eB1 ARG 148 HD2 0.01 0.00 0.03 -0.04 3.22 3.23 1l3eB1 ARG 148 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1l3eB1 THR 149 H 0.03 0.39 -0.48 -0.55 8.28 7.67 1l3eB1 THR 149 HA 0.00 0.04 0.42 -0.75 4.39 4.11 1l3eB1 THR 149 HB -0.02 0.11 0.06 -0.04 4.32 4.43 1l3eB1 THR 149 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.06 1l3eB1 MET 150 H 0.01 0.65 0.03 -0.55 8.47 8.61 1l3eB1 MET 150 HA -0.03 -0.06 0.46 -0.75 4.52 4.15 1l3eB1 MET 150 HB2 0.01 0.24 0.25 -0.04 2.15 2.62 1l3eB1 MET 150 HB3 0.03 0.02 0.08 -0.04 2.03 2.12 1l3eB1 MET 150 HG2 0.01 0.02 -0.02 -0.04 2.63 2.59 1l3eB1 MET 150 HG3 -0.01 -0.07 0.07 -0.04 2.56 2.51 1l3eB1 MET 150 HE3 -0.15 -0.03 -0.02 -0.04 2.10 1.87 1l3eB1 LYS 151 H 0.03 0.64 -0.17 -0.55 8.42 8.36 1l3eB1 LYS 151 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1l3eB1 LYS 151 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 1l3eB1 LYS 151 HB3 0.02 0.12 0.08 -0.04 1.79 1.96 1l3eB1 LYS 151 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 1l3eB1 LYS 151 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 1l3eB1 LYS 151 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1l3eB1 LYS 151 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1l3eB1 LYS 151 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1l3eB1 LYS 151 HE3 0.02 0.01 -0.32 -0.04 2.99 2.65 1l3eB1 ASN 152 H 0.02 0.44 -0.30 -0.55 8.53 8.15 1l3eB1 ASN 152 HA 0.03 0.04 0.43 -0.75 4.76 4.51 1l3eB1 ASN 152 HB2 0.02 0.12 0.21 -0.04 2.88 3.18 1l3eB1 ASN 152 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 1l3eB1 ASN 152 HD21 0.04 -0.04 0.04 -0.04 7.03 7.02 1l3eB1 ASN 152 HD22 0.01 0.00 0.00 -0.04 7.74 7.71 1l3eB1 VAL 153 H 0.03 0.62 0.00 -0.55 8.24 8.34 1l3eB1 VAL 153 HA 0.13 -0.04 0.43 -0.75 4.13 3.89 1l3eB1 VAL 153 HB 0.01 0.10 0.14 -0.04 2.12 2.33 1l3eB1 VAL 153 HG13 0.07 -0.07 -0.14 -0.04 0.97 0.79 1l3eB1 VAL 153 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1l3eB1 LEU 154 H 0.04 1.02 -0.11 -0.55 8.37 8.77 1l3eB1 LEU 154 HA 0.03 -0.02 0.43 -0.75 4.35 4.03 1l3eB1 LEU 154 HB2 0.03 0.16 0.18 -0.04 1.64 1.97 1l3eB1 LEU 154 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.59 1l3eB1 LEU 154 HG 0.02 -0.05 -0.02 -0.04 1.64 1.56 1l3eB1 LEU 154 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1l3eB1 LEU 154 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1l3eB1 ASN 155 H 0.06 0.56 -0.18 -0.55 8.53 8.41 1l3eB1 ASN 155 HA 0.06 0.03 0.36 -0.75 4.76 4.45 1l3eB1 ASN 155 HB2 0.04 0.09 0.15 -0.04 2.88 3.11 1l3eB1 ASN 155 HB3 0.06 0.09 0.11 -0.04 2.79 3.01 1l3eB1 ASN 155 HD21 0.06 0.01 -0.21 -0.04 7.03 6.85 1l3eB1 ASN 155 HD22 0.05 -0.03 -0.05 -0.04 7.74 7.68 1l3eB1 HIS 156 H 0.16 0.30 -0.52 -0.55 8.41 7.80 1l3eB1 HIS 156 HA 0.05 0.05 0.35 -0.75 4.63 4.33 1l3eB1 HIS 156 HB2 0.03 0.06 0.11 -0.04 3.26 3.42 1l3eB1 HIS 156 HB3 0.03 0.22 0.23 -0.04 3.20 3.64 1l3eB1 HIS 156 HD2 0.03 -0.07 -0.03 -0.04 6.97 6.86 1l3eB1 HIS 156 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.60 1l3eB1 MET 157 H 0.02 0.55 0.04 -0.55 8.47 8.54 1l3eB1 MET 157 HA -0.16 -0.09 0.38 -0.75 4.52 3.90 1l3eB1 MET 157 HB2 -0.06 0.05 0.18 -0.04 2.15 2.28 1l3eB1 MET 157 HB3 -0.00 0.12 0.06 -0.04 2.03 2.17 1l3eB1 MET 157 HG2 -0.02 0.05 -0.03 -0.04 2.63 2.58 1l3eB1 MET 157 HG3 -0.09 -0.11 0.06 -0.04 2.56 2.38 1l3eB1 MET 157 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.02 1l3eB1 THR 158 H 0.06 0.46 -0.44 -0.55 8.28 7.82 1l3eB1 THR 158 HA 0.04 0.00 0.35 -0.75 4.39 4.03 1l3eB1 THR 158 HB 0.05 0.05 -0.03 -0.04 4.32 4.34 1l3eB1 THR 158 HG23 0.02 -0.03 0.05 -0.04 1.22 1.22 1l3eB1 HIS 159 H 0.19 0.69 -0.53 -0.55 8.41 8.21 1l3eB1 HIS 159 HA 0.04 0.15 0.85 -0.75 4.63 4.92 1l3eB1 HIS 159 HB2 0.05 0.03 -0.04 -0.04 3.26 3.26 1l3eB1 HIS 159 HB3 0.08 -0.02 0.11 -0.04 3.20 3.32 1l3eB1 HIS 159 HD2 0.03 0.02 0.10 -0.04 6.97 7.07 1l3eB1 HIS 159 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 1l3eB1 CYS 160 H 0.10 0.60 -0.16 -0.55 8.50 8.50 1l3eB1 CYS 160 HA 0.08 0.06 0.92 -0.75 4.58 4.90 1l3eB1 CYS 160 HB2 -0.11 0.05 -0.20 -0.04 2.97 2.68 1l3eB1 CYS 160 HB3 -0.11 0.10 0.22 -0.04 2.97 3.14 1l3eB1 GLN 161 H 0.03 0.25 0.07 -0.55 8.47 8.27 1l3eB1 GLN 161 HA 0.03 0.22 0.62 -0.75 4.36 4.47 1l3eB1 GLN 161 HB2 0.04 0.01 0.04 -0.04 2.15 2.20 1l3eB1 GLN 161 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 1l3eB1 GLN 161 HG2 0.03 0.01 0.02 -0.04 2.40 2.41 1l3eB1 GLN 161 HG3 0.05 0.05 -0.08 -0.04 2.39 2.37 1l3eB1 GLN 161 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 1l3eB1 GLN 161 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1l3eB1 SER 162 H 0.02 -0.04 -0.15 -0.55 8.46 7.74 1l3eB1 SER 162 HA 0.01 0.13 0.31 -0.75 4.49 4.19 1l3eB1 SER 162 HB2 0.01 -0.25 -0.19 -0.04 3.95 3.48 1l3eB1 SER 162 HB3 0.01 0.27 -0.28 -0.04 3.93 3.89 1l3eB1 GLY 163 H -0.01 -0.03 -0.31 -0.55 8.43 7.53 1l3eB1 GLY 163 HA2 -0.01 -0.07 0.33 -0.51 4.01 3.75 1l3eB1 GLY 163 HA3 -0.00 0.24 0.27 -0.51 4.01 4.00 1l3eB1 LYS 164 H -0.01 0.10 0.11 -0.55 8.42 8.07 1l3eB1 LYS 164 HA -0.01 -0.05 0.31 -0.75 4.32 3.81 1l3eB1 LYS 164 HB2 -0.00 0.00 0.17 -0.04 1.87 2.00 1l3eB1 LYS 164 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 1l3eB1 LYS 164 HG2 0.00 -0.03 -0.29 -0.04 1.46 1.10 1l3eB1 LYS 164 HG3 -0.00 0.33 -0.10 -0.04 1.46 1.65 1l3eB1 LYS 164 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.68 1l3eB1 LYS 164 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 1l3eB1 LYS 164 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1l3eB1 LYS 164 HE3 0.00 0.10 -0.03 -0.04 2.99 3.02 1l3eB1 SER 165 H -0.01 -0.25 -0.83 -0.55 8.46 6.83 1l3eB1 SER 165 HA -0.00 0.08 0.36 -0.75 4.49 4.18 1l3eB1 SER 165 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 1l3eB1 SER 165 HB3 0.00 -0.06 0.15 -0.04 3.93 3.99 1l3eB1 CYS 166 H -0.00 -0.07 -0.01 -0.55 8.50 7.87 1l3eB1 CYS 166 HA 0.03 0.25 0.65 -0.75 4.58 4.75 1l3eB1 CYS 166 HB2 -0.01 -0.08 0.07 -0.04 2.97 2.91 1l3eB1 CYS 166 HB3 0.03 -0.07 0.09 -0.04 2.97 2.99 1l3eB1 GLN 167 H 0.08 0.15 0.14 -0.55 8.47 8.29 1l3eB1 GLN 167 HA 0.02 0.23 0.59 -0.75 4.36 4.45 1l3eB1 GLN 167 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1l3eB1 GLN 167 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1l3eB1 GLN 167 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 1l3eB1 GLN 167 HG3 0.00 0.05 0.01 -0.04 2.39 2.42 1l3eB1 GLN 167 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1l3eB1 GLN 167 HE22 0.00 0.08 -0.03 -0.04 7.69 7.70 1l3eB1 VAL 168 H 0.11 0.02 -0.39 -0.55 8.24 7.43 1l3eB1 VAL 168 HA 0.06 0.26 0.94 -0.75 4.13 4.63 1l3eB1 VAL 168 HB 0.34 -0.07 0.05 -0.04 2.12 2.41 1l3eB1 VAL 168 HG13 0.18 -0.02 -0.04 -0.04 0.97 1.05 1l3eB1 VAL 168 HG23 0.13 0.07 -0.15 -0.04 0.95 0.96 1l3eB1 ALA 169 H -0.04 0.26 0.12 -0.55 8.40 8.19 1l3eB1 ALA 169 HA -0.07 0.17 0.48 -0.75 4.34 4.17 1l3eB1 ALA 169 HB3 -0.22 0.05 0.07 -0.04 1.41 1.27 1l3eB1 HIS 170 H -0.18 0.15 0.04 -0.55 8.41 7.88 1l3eB1 HIS 170 HA -0.02 0.10 0.38 -0.75 4.63 4.35 1l3eB1 HIS 170 HB2 0.02 0.01 0.03 -0.04 3.26 3.29 1l3eB1 HIS 170 HB3 -0.01 0.07 0.08 -0.04 3.20 3.30 1l3eB1 HIS 170 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 1l3eB1 HIS 170 HE1 -0.04 0.04 -0.02 -0.04 7.75 7.69 1l3eB1 CYS 171 H 0.02 -0.02 -0.86 -0.55 8.50 7.10 1l3eB1 CYS 171 HA -0.11 0.22 0.51 -0.75 4.58 4.44 1l3eB1 CYS 171 HB2 -0.26 -0.03 0.01 -0.04 2.97 2.65 1l3eB1 CYS 171 HB3 -0.21 -0.08 0.12 -0.04 2.97 2.76 1l3eB1 ALA 172 H -0.07 0.31 0.05 -0.55 8.40 8.15 1l3eB1 ALA 172 HA -0.05 0.06 0.44 -0.75 4.34 4.03 1l3eB1 ALA 172 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1l3eB1 SER 173 H -0.03 0.44 -0.17 -0.55 8.46 8.15 1l3eB1 SER 173 HA -0.01 0.07 0.39 -0.75 4.49 4.19 1l3eB1 SER 173 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 1l3eB1 SER 173 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 1l3eB1 SER 174 H 0.01 0.28 -0.29 -0.55 8.46 7.91 1l3eB1 SER 174 HA 0.01 -0.03 0.38 -0.75 4.49 4.09 1l3eB1 SER 174 HB2 0.02 -0.03 0.21 -0.04 3.95 4.12 1l3eB1 SER 174 HB3 -0.00 0.17 0.21 -0.04 3.93 4.27 1l3eB1 ARG 175 H -0.02 0.38 -0.53 -0.55 8.46 7.74 1l3eB1 ARG 175 HA -0.00 0.02 0.41 -0.75 4.34 4.02 1l3eB1 ARG 175 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 1l3eB1 ARG 175 HB3 -0.01 0.17 0.20 -0.04 1.80 2.12 1l3eB1 ARG 175 HG2 0.00 -0.02 0.06 -0.04 1.67 1.67 1l3eB1 ARG 175 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1l3eB1 ARG 175 HD2 0.01 0.06 -0.22 -0.04 3.22 3.03 1l3eB1 ARG 175 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 1l3eB1 GLN 176 H 0.01 0.45 -0.11 -0.55 8.47 8.27 1l3eB1 GLN 176 HA 0.04 0.05 0.47 -0.75 4.36 4.16 1l3eB1 GLN 176 HB2 0.01 0.07 0.10 -0.04 2.15 2.28 1l3eB1 GLN 176 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 1l3eB1 GLN 176 HG2 0.01 -0.04 0.09 -0.04 2.40 2.41 1l3eB1 GLN 176 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1l3eB1 GLN 176 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1l3eB1 GLN 176 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1l3eB1 ILE 177 H 0.02 0.34 -0.30 -0.55 8.25 7.75 1l3eB1 ILE 177 HA 0.02 0.04 0.42 -0.75 4.18 3.91 1l3eB1 ILE 177 HB 0.01 0.05 0.21 -0.04 1.89 2.11 1l3eB1 ILE 177 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 1l3eB1 ILE 177 HG13 0.00 0.27 -0.02 -0.04 1.21 1.43 1l3eB1 ILE 177 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1l3eB1 ILE 177 HD13 0.00 -0.04 -0.16 -0.04 0.88 0.65 1l3eB1 ILE 178 H 0.02 0.46 0.09 -0.55 8.25 8.27 1l3eB1 ILE 178 HA 0.04 0.02 0.38 -0.75 4.18 3.87 1l3eB1 ILE 178 HB -0.00 0.04 0.11 -0.04 1.89 1.99 1l3eB1 ILE 178 HG12 -0.10 -0.03 0.04 -0.04 1.49 1.36 1l3eB1 ILE 178 HG13 -0.03 0.10 0.14 -0.04 1.21 1.38 1l3eB1 ILE 178 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.74 1l3eB1 ILE 178 HD13 -0.07 -0.00 -0.02 -0.04 0.88 0.75 1l3eB1 SER 179 H 0.06 0.36 -0.18 -0.55 8.46 8.16 1l3eB1 SER 179 HA 0.07 -0.01 0.31 -0.75 4.49 4.10 1l3eB1 SER 179 HB2 0.05 -0.06 0.01 -0.04 3.95 3.91 1l3eB1 SER 179 HB3 0.04 0.09 0.17 -0.04 3.93 4.19 1l3eB1 HIS 180 H 0.20 0.37 -0.35 -0.55 8.41 8.08 1l3eB1 HIS 180 HA 0.04 -0.00 0.30 -0.75 4.63 4.21 1l3eB1 HIS 180 HB2 0.04 -0.06 0.13 -0.04 3.26 3.33 1l3eB1 HIS 180 HB3 0.08 0.30 0.26 -0.04 3.20 3.81 1l3eB1 HIS 180 HD2 0.02 -0.00 0.01 -0.04 6.97 6.94 1l3eB1 HIS 180 HE1 -0.02 -0.22 0.00 -0.04 7.75 7.47 1l3eB1 TRP 181 H 0.48 0.44 -0.14 -0.55 7.97 8.21 1l3eB1 TRP 181 HA 0.01 -0.07 0.38 -0.75 4.62 4.19 1l3eB1 TRP 181 HB2 0.11 -0.03 0.15 -0.04 3.23 3.41 1l3eB1 TRP 181 HB3 0.02 0.15 0.24 -0.04 3.23 3.60 1l3eB1 TRP 181 HD1 -0.02 0.02 -0.21 -0.04 7.22 6.97 1l3eB1 TRP 181 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.10 1l3eB1 TRP 181 HE3 0.09 -0.03 -0.04 -0.04 7.59 7.58 1l3eB1 TRP 181 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 1l3eB1 TRP 181 HZ3 0.03 -0.02 -0.15 -0.04 7.13 6.95 1l3eB1 TRP 181 HH2 0.01 0.04 -0.06 -0.04 7.19 7.15 1l3eB1 LYS 182 H 0.31 0.44 -0.03 -0.55 8.42 8.59 1l3eB1 LYS 182 HA 0.13 0.01 0.41 -0.75 4.32 4.12 1l3eB1 LYS 182 HB2 0.16 -0.05 0.10 -0.04 1.87 2.03 1l3eB1 LYS 182 HB3 0.09 0.10 0.05 -0.04 1.79 1.99 1l3eB1 LYS 182 HG2 0.05 -0.04 -0.02 -0.04 1.46 1.41 1l3eB1 LYS 182 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1l3eB1 LYS 182 HD2 0.11 0.01 0.06 -0.04 1.69 1.83 1l3eB1 LYS 182 HD3 0.08 -0.02 0.02 -0.04 1.68 1.71 1l3eB1 LYS 182 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1l3eB1 LYS 182 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 1l3eB1 ASN 183 H -0.01 0.41 -0.51 -0.55 8.53 7.87 1l3eB1 ASN 183 HA -0.05 0.08 0.81 -0.75 4.76 4.85 1l3eB1 ASN 183 HB2 -0.00 -0.01 0.01 -0.04 2.88 2.83 1l3eB1 ASN 183 HB3 -0.04 -0.00 0.05 -0.04 2.79 2.76 1l3eB1 ASN 183 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1l3eB1 ASN 183 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.65 1l3eB1 CYS 184 H -0.24 0.49 -0.26 -0.55 8.50 7.94 1l3eB1 CYS 184 HA -0.25 0.07 0.96 -0.75 4.58 4.60 1l3eB1 CYS 184 HB2 -1.04 0.09 -0.08 -0.04 2.97 1.90 1l3eB1 CYS 184 HB3 -0.54 -0.03 0.24 -0.04 2.97 2.60 1l3eB1 THR 185 H -0.14 0.19 0.06 -0.55 8.28 7.85 1l3eB1 THR 185 HA -0.17 0.23 0.89 -0.75 4.39 4.59 1l3eB1 THR 185 HB -0.09 -0.12 0.15 -0.04 4.32 4.22 1l3eB1 THR 185 HG23 -0.10 0.05 -0.24 -0.04 1.22 0.90 1l3eB1 ARG 186 H -0.09 0.10 0.12 -0.55 8.46 8.04 1l3eB1 ARG 186 HA -0.03 0.03 0.35 -0.75 4.34 3.94 1l3eB1 ARG 186 HB2 -0.03 0.04 -0.50 -0.04 1.90 1.38 1l3eB1 ARG 186 HB3 0.02 0.03 0.03 -0.04 1.80 1.83 1l3eB1 ARG 186 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 1l3eB1 ARG 186 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 1l3eB1 ARG 186 HD2 0.09 -0.01 0.08 -0.04 3.22 3.33 1l3eB1 ARG 186 HD3 0.15 0.00 0.10 -0.04 3.22 3.43 1l3eB1 HIS 187 H 0.18 0.13 0.09 -0.55 8.41 8.27 1l3eB1 HIS 187 HA -0.04 0.08 0.52 -0.75 4.63 4.43 1l3eB1 HIS 187 HB2 -0.02 0.01 0.22 -0.04 3.26 3.43 1l3eB1 HIS 187 HB3 -0.02 0.02 0.16 -0.04 3.20 3.31 1l3eB1 HIS 187 HD2 -0.03 -0.05 0.06 -0.04 6.97 6.91 1l3eB1 HIS 187 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.71 1l3eB1 ASP 188 H -0.05 0.60 -0.04 -0.55 8.40 8.36 1l3eB1 ASP 188 HA 0.01 0.06 0.47 -0.75 4.63 4.43 1l3eB1 ASP 188 HB2 0.01 0.03 -0.26 -0.04 2.71 2.45 1l3eB1 ASP 188 HB3 -0.02 0.15 -0.02 -0.04 2.70 2.76 1l3eB1 CYS 189 H -0.05 0.12 -0.00 -0.55 8.50 8.02 1l3eB1 CYS 189 HA -0.02 0.26 0.97 -0.75 4.58 5.04 1l3eB1 CYS 189 HB2 -0.16 0.12 0.04 -0.04 2.97 2.92 1l3eB1 CYS 189 HB3 -0.16 -0.18 0.16 -0.04 2.97 2.75 1l3eB1 PRO 190 HA 0.01 0.12 0.43 -0.51 4.44 4.48 1l3eB1 PRO 190 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 1l3eB1 PRO 190 HB3 0.02 0.05 0.04 -0.04 2.02 2.08 1l3eB1 PRO 190 HG2 0.04 0.01 0.01 -0.04 2.03 2.04 1l3eB1 PRO 190 HG3 0.03 0.08 0.01 -0.04 2.03 2.11 1l3eB1 PRO 190 HD2 0.11 0.14 0.21 -0.04 3.68 4.09 1l3eB1 PRO 190 HD3 0.04 0.22 -0.30 -0.04 3.65 3.56 1l3eB1 VAL 191 H 0.06 0.09 -0.20 -0.55 8.24 7.65 1l3eB1 VAL 191 HA 0.07 0.21 0.77 -0.75 4.13 4.43 1l3eB1 VAL 191 HB 0.16 0.02 0.04 -0.04 2.12 2.30 1l3eB1 VAL 191 HG13 0.15 0.01 -0.13 -0.04 0.97 0.97 1l3eB1 VAL 191 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 1l3eB1 CYS 192 H -0.00 0.04 -0.05 -0.55 8.50 7.94 1l3eB1 CYS 192 HA -0.09 0.08 0.33 -0.75 4.58 4.15 1l3eB1 CYS 192 HB2 -0.40 0.03 0.00 -0.04 2.97 2.56 1l3eB1 CYS 192 HB3 -1.09 0.09 0.05 -0.04 2.97 1.99 1l3eB1 LEU 193 H -0.05 0.17 -0.51 -0.55 8.37 7.43 1l3eB1 LEU 193 HA -0.04 0.05 0.15 -0.75 4.35 3.75 1l3eB1 LEU 193 HB2 -0.02 0.25 0.11 -0.04 1.64 1.93 1l3eB1 LEU 193 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.53 1l3eB1 LEU 193 HG -0.05 -0.22 0.05 -0.04 1.64 1.37 1l3eB1 LEU 193 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.80 1l3eB1 LEU 193 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1l3eB1 PRO 194 HA 0.03 0.00 0.29 -0.51 4.44 4.26 1l3eB1 PRO 194 HB2 0.06 0.06 -0.01 -0.04 2.28 2.35 1l3eB1 PRO 194 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1l3eB1 PRO 194 HG2 0.04 0.15 0.20 -0.04 2.03 2.38 1l3eB1 PRO 194 HG3 0.02 -0.06 0.09 -0.04 2.03 2.04 1l3eB1 PRO 194 HD2 0.04 -0.06 -0.59 -0.04 3.68 3.03 1l3eB1 PRO 194 HD3 0.01 0.05 -0.02 -0.04 3.65 3.65 1l3eB1 LEU 195 H 0.12 0.28 -0.68 -0.55 8.37 7.55 1l3eB1 LEU 195 HA 0.11 0.03 0.55 -0.75 4.35 4.29 1l3eB1 LEU 195 HB2 0.33 0.17 0.06 -0.04 1.64 2.15 1l3eB1 LEU 195 HB3 0.42 0.03 -0.09 -0.04 1.64 1.96 1l3eB1 LEU 195 HG 0.12 -0.07 -0.02 -0.04 1.64 1.63 1l3eB1 LEU 195 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 1l3eB1 LEU 195 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1l3eB1 LYS 196 H 0.11 0.53 -0.20 -0.55 8.42 8.31 1l3eB1 LYS 196 HA 0.08 0.03 0.59 -0.75 4.32 4.26 1l3eB1 LYS 196 HB2 0.31 -0.08 -0.12 -0.04 1.87 1.94 1l3eB1 LYS 196 HB3 0.11 -0.03 0.16 -0.04 1.79 1.98 1l3eB1 LYS 196 HG2 0.10 0.00 0.15 -0.04 1.46 1.66 1l3eB1 LYS 196 HG3 0.17 0.00 -0.04 -0.04 1.46 1.55 1l3eB1 LYS 196 HD2 0.12 -0.05 0.00 -0.04 1.69 1.72 1l3eB1 LYS 196 HD3 0.18 -0.02 -0.00 -0.04 1.68 1.80 1l3eB1 LYS 196 HE2 0.06 0.06 -0.02 -0.04 2.99 3.05 1l3eB1 LYS 196 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1l3eB1 ASN 197 H 0.03 0.14 0.04 -0.55 8.53 8.19 1l3eB1 ASN 197 HA -0.02 -0.11 0.41 -0.75 4.76 4.29 1l3eB1 ASN 197 HB2 0.01 0.01 0.06 -0.04 2.88 2.93 1l3eB1 ASN 197 HB3 -0.00 -0.11 -0.07 -0.04 2.79 2.56 1l3eB1 ASN 197 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1l3eB1 ASN 197 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 1l3eB1 ALA 198 H -0.06 0.08 0.11 -0.55 8.40 7.99 1l3eB1 ALA 198 HA -0.04 0.23 0.74 -0.75 4.34 4.52 1l3eB1 ALA 198 HB3 -0.12 0.00 0.15 -0.04 1.41 1.40 1l3eB1 GLY 199 H -0.02 0.19 -0.74 -0.55 8.43 7.32 1l3eB1 GLY 199 HA2 -0.01 0.22 0.76 -0.51 4.01 4.47 1l3eB1 GLY 199 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.74 1l3eB1 ASP 200 H -0.00 0.19 -0.07 -0.55 8.40 7.97 1l3eB1 ASP 200 HA 0.00 0.15 0.87 -0.75 4.63 4.91 1l3eB1 ASP 200 HB2 0.01 0.02 -0.04 -0.04 2.71 2.65 1l3eB1 ASP 200 HB3 0.01 0.14 -0.06 -0.04 2.70 2.74 1l3eB1 LYS 201 H 0.01 0.06 0.04 -0.55 8.42 7.97 1l3eB1 LYS 201 HA 0.00 0.17 0.32 -0.75 4.32 4.06 1l3eB1 LYS 201 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 1l3eB1 LYS 201 HB3 0.01 0.03 0.06 -0.04 1.79 1.84 1l3eB1 LYS 201 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 1l3eB1 LYS 201 HG3 0.01 0.01 -0.07 -0.04 1.46 1.36 1l3eB1 LYS 201 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1l3eB1 LYS 201 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1l3eB1 LYS 201 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1l3eB1 LYS 201 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96