============================================================================= 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 1 0.900 30.512 -6.873 15.836 -99.200 -91.000 PHE 12 1.000 12.754 -8.614 0.583 -99.200 -91.000 PHE 33 1.000 7.186 0.580 -1.744 -99.200 -91.000 TRP 37 1.040 18.930 -4.633 2.739 -99.200 -91.000 TRP6 37 1.020 16.951 -5.914 2.821 -99.200 -91.000 PHE 62 1.000 7.376 4.134 4.021 -99.200 -91.000 TYR 63 0.840 2.481 3.004 0.397 -99.200 -91.000 TRP 69 1.040 -6.401 9.842 7.121 -99.200 -91.000 TRP6 69 1.020 -8.321 8.472 7.039 -99.200 -91.000 HIS 70 0.900 -8.403 16.838 -0.054 -99.200 -91.000 TYR 72 0.840 -16.344 13.236 6.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4zA13 HIS 102 HA 0.00 -0.10 0.21 -0.75 4.63 3.99 1s4zA13 HIS 102 HB2 -0.00 -0.03 -0.01 -0.04 3.26 3.18 1s4zA13 HIS 102 HB3 -0.00 0.03 -0.05 -0.04 3.20 3.13 1s4zA13 HIS 102 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.92 1s4zA13 HIS 102 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 1s4zA13 MET 103 H 0.09 0.05 0.07 -0.55 8.47 8.14 1s4zA13 MET 103 HA 0.03 0.05 0.44 -0.75 4.52 4.29 1s4zA13 MET 103 HB2 0.03 -0.03 0.08 -0.04 2.15 2.20 1s4zA13 MET 103 HB3 0.02 0.00 0.02 -0.04 2.03 2.03 1s4zA13 MET 103 HG2 0.02 0.05 0.09 -0.04 2.63 2.75 1s4zA13 MET 103 HG3 0.04 -0.00 0.11 -0.04 2.56 2.67 1s4zA13 MET 103 HE3 0.02 -0.00 0.02 -0.04 2.10 2.11 1s4zA13 LYS 104 H 0.01 0.07 0.16 -0.55 8.42 8.10 1s4zA13 LYS 104 HA 0.01 0.09 0.44 -0.75 4.32 4.11 1s4zA13 LYS 104 HB2 -0.01 -0.11 0.06 -0.04 1.87 1.76 1s4zA13 LYS 104 HB3 -0.01 0.09 -0.09 -0.04 1.79 1.74 1s4zA13 LYS 104 HG2 -0.00 0.09 0.01 -0.04 1.46 1.51 1s4zA13 LYS 104 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.48 1s4zA13 LYS 104 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.63 1s4zA13 LYS 104 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.59 1s4zA13 LYS 104 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1s4zA13 LYS 104 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1s4zA13 GLU 105 H -0.00 0.17 0.16 -0.55 8.60 8.38 1s4zA13 GLU 105 HA -0.00 0.00 0.55 -0.75 4.29 4.09 1s4zA13 GLU 105 HB2 -0.01 0.04 0.11 -0.04 2.09 2.20 1s4zA13 GLU 105 HB3 -0.01 0.01 0.21 -0.04 1.99 2.16 1s4zA13 GLU 105 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.11 1s4zA13 GLU 105 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.27 1s4zA13 GLU 106 H -0.00 0.12 0.17 -0.55 8.60 8.34 1s4zA13 GLU 106 HA -0.01 -0.10 0.41 -0.75 4.29 3.84 1s4zA13 GLU 106 HB2 -0.01 -0.04 -0.08 -0.04 2.09 1.92 1s4zA13 GLU 106 HB3 -0.01 0.22 0.05 -0.04 1.99 2.21 1s4zA13 GLU 106 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.23 1s4zA13 GLU 106 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.26 1s4zA13 SER 107 H -0.01 -0.03 0.10 -0.55 8.46 7.98 1s4zA13 SER 107 HA -0.01 0.17 0.47 -0.75 4.49 4.36 1s4zA13 SER 107 HB2 -0.02 -0.13 -0.10 -0.04 3.95 3.66 1s4zA13 SER 107 HB3 -0.03 0.00 -0.05 -0.04 3.93 3.81 1s4zA13 GLU 108 H -0.02 0.03 0.16 -0.55 8.60 8.23 1s4zA13 GLU 108 HA -0.01 0.04 0.36 -0.75 4.29 3.92 1s4zA13 GLU 108 HB2 -0.01 0.23 -0.04 -0.04 2.09 2.23 1s4zA13 GLU 108 HB3 -0.01 0.02 0.19 -0.04 1.99 2.15 1s4zA13 GLU 108 HG2 -0.01 -0.18 -0.12 -0.04 2.34 1.99 1s4zA13 GLU 108 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.30 1s4zA13 LYS 109 H -0.03 -0.07 -0.12 -0.55 8.42 7.64 1s4zA13 LYS 109 HA -0.04 0.14 0.38 -0.75 4.32 4.05 1s4zA13 LYS 109 HB2 -0.06 0.01 -0.01 -0.04 1.87 1.77 1s4zA13 LYS 109 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.68 1s4zA13 LYS 109 HG2 -0.12 0.11 -0.45 -0.04 1.46 0.95 1s4zA13 LYS 109 HG3 -0.09 0.02 -0.06 -0.04 1.46 1.28 1s4zA13 LYS 109 HD2 -0.17 0.01 -0.07 -0.04 1.69 1.41 1s4zA13 LYS 109 HD3 -0.21 -0.19 -0.08 -0.04 1.68 1.16 1s4zA13 LYS 109 HE2 -0.08 0.03 -0.04 -0.04 2.99 2.85 1s4zA13 LYS 109 HE3 -0.12 -0.03 -0.05 -0.04 2.99 2.76 1s4zA13 PRO 110 HA -0.02 0.10 0.32 -0.51 4.44 4.33 1s4zA13 PRO 110 HB2 -0.03 -0.05 0.22 -0.04 2.28 2.37 1s4zA13 PRO 110 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 1s4zA13 PRO 110 HG2 -0.02 0.05 0.08 -0.04 2.03 2.09 1s4zA13 PRO 110 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 1s4zA13 PRO 110 HD2 -0.06 0.02 0.10 -0.04 3.68 3.71 1s4zA13 PRO 110 HD3 -0.03 0.23 0.23 -0.04 3.65 4.03 1s4zA13 ARG 111 H -0.01 0.28 0.14 -0.55 8.46 8.32 1s4zA13 ARG 111 HA -0.12 0.03 0.36 -0.75 4.34 3.85 1s4zA13 ARG 111 HB2 0.11 -0.13 0.18 -0.04 1.90 2.01 1s4zA13 ARG 111 HB3 0.02 0.31 -0.15 -0.04 1.80 1.94 1s4zA13 ARG 111 HG2 0.09 0.03 -0.24 -0.04 1.67 1.51 1s4zA13 ARG 111 HG3 0.08 0.03 -0.06 -0.04 1.67 1.68 1s4zA13 ARG 111 HD2 0.02 -0.13 -0.10 -0.04 3.22 2.97 1s4zA13 ARG 111 HD3 0.04 0.03 -0.10 -0.04 3.22 3.15 1s4zA13 GLY 112 H 0.17 0.19 0.08 -0.55 8.43 8.33 1s4zA13 GLY 112 HA2 0.38 0.04 0.30 -0.51 4.01 4.22 1s4zA13 GLY 112 HA3 0.21 0.10 0.36 -0.51 4.01 4.17 1s4zA13 PHE 113 H -0.05 0.02 -0.14 -0.55 8.34 7.63 1s4zA13 PHE 113 HA -0.12 -0.08 0.18 -0.75 4.62 3.84 1s4zA13 PHE 113 HB2 0.05 0.28 0.02 -0.04 3.15 3.46 1s4zA13 PHE 113 HB3 0.03 0.05 0.10 -0.04 3.06 3.20 1s4zA13 PHE 113 HD2 0.15 -0.04 -0.29 -0.04 7.28 7.05 1s4zA13 PHE 113 HE2 0.15 0.00 -0.09 -0.04 7.38 7.40 1s4zA13 PHE 113 HZ 0.08 -0.04 -0.09 -0.04 7.32 7.23 1s4zA13 ALA 114 H -0.11 -0.12 -0.46 -0.55 8.40 7.16 1s4zA13 ALA 114 HA 0.01 0.19 0.33 -0.75 4.34 4.11 1s4zA13 ALA 114 HB3 -0.07 -0.01 0.01 -0.04 1.41 1.30 1s4zA13 ARG 115 H -0.17 -0.08 -0.09 -0.55 8.46 7.57 1s4zA13 ARG 115 HA -0.05 0.21 0.58 -0.75 4.34 4.32 1s4zA13 ARG 115 HB2 -0.11 0.03 0.01 -0.04 1.90 1.79 1s4zA13 ARG 115 HB3 -0.17 -0.19 0.06 -0.04 1.80 1.46 1s4zA13 ARG 115 HG2 -0.07 0.05 -0.37 -0.04 1.67 1.23 1s4zA13 ARG 115 HG3 -0.06 0.05 -0.04 -0.04 1.67 1.59 1s4zA13 ARG 115 HD2 -0.08 0.01 -0.06 -0.04 3.22 3.05 1s4zA13 ARG 115 HD3 -0.11 -0.07 -0.10 -0.04 3.22 2.90 1s4zA13 GLY 116 H -0.20 -0.25 -0.03 -0.55 8.43 7.41 1s4zA13 GLY 116 HA2 0.02 0.09 0.11 -0.51 4.01 3.73 1s4zA13 GLY 116 HA3 -0.01 0.26 0.76 -0.51 4.01 4.52 1s4zA13 LEU 117 H -0.35 -0.21 0.07 -0.55 8.37 7.34 1s4zA13 LEU 117 HA -0.08 0.08 0.43 -0.75 4.35 4.03 1s4zA13 LEU 117 HB2 -0.88 -0.03 0.06 -0.04 1.64 0.75 1s4zA13 LEU 117 HB3 -0.11 0.01 0.02 -0.04 1.64 1.52 1s4zA13 LEU 117 HG -0.41 -0.17 0.05 -0.04 1.64 1.06 1s4zA13 LEU 117 HD13 -0.47 0.01 -0.01 -0.04 0.93 0.41 1s4zA13 LEU 117 HD23 -0.13 0.04 -0.04 -0.04 0.89 0.72 1s4zA13 GLU 118 H 0.04 0.08 0.18 -0.55 8.60 8.36 1s4zA13 GLU 118 HA 0.12 0.16 0.46 -0.75 4.29 4.28 1s4zA13 GLU 118 HB2 0.06 -0.09 0.10 -0.04 2.09 2.12 1s4zA13 GLU 118 HB3 0.06 0.10 -0.00 -0.04 1.99 2.11 1s4zA13 GLU 118 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 1s4zA13 GLU 118 HG3 0.03 -0.04 0.12 -0.04 2.34 2.41 1s4zA13 PRO 119 HA -0.07 0.12 0.51 -0.51 4.44 4.50 1s4zA13 PRO 119 HB2 -0.07 0.01 -0.07 -0.04 2.28 2.11 1s4zA13 PRO 119 HB3 -0.23 -0.03 0.00 -0.04 2.02 1.72 1s4zA13 PRO 119 HG2 0.11 0.00 0.05 -0.04 2.03 2.15 1s4zA13 PRO 119 HG3 0.15 0.06 0.04 -0.04 2.03 2.23 1s4zA13 PRO 119 HD2 0.08 0.10 0.18 -0.04 3.68 4.00 1s4zA13 PRO 119 HD3 0.17 0.19 0.25 -0.04 3.65 4.22 1s4zA13 GLU 120 H -0.09 0.31 0.21 -0.55 8.60 8.48 1s4zA13 GLU 120 HA -0.02 0.12 0.52 -0.75 4.29 4.16 1s4zA13 GLU 120 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.02 1s4zA13 GLU 120 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.90 1s4zA13 GLU 120 HG2 -0.04 0.03 -0.23 -0.04 2.34 2.06 1s4zA13 GLU 120 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.28 1s4zA13 ARG 121 H -0.16 0.11 0.04 -0.55 8.46 7.89 1s4zA13 ARG 121 HA -0.13 0.05 0.35 -0.75 4.34 3.85 1s4zA13 ARG 121 HB2 -0.08 0.07 -0.01 -0.04 1.90 1.85 1s4zA13 ARG 121 HB3 -0.05 0.25 -0.01 -0.04 1.80 1.94 1s4zA13 ARG 121 HG2 -0.06 -0.03 -0.27 -0.04 1.67 1.27 1s4zA13 ARG 121 HG3 -0.11 -0.08 -0.09 -0.04 1.67 1.34 1s4zA13 ARG 121 HD2 -0.02 0.03 -0.09 -0.04 3.22 3.10 1s4zA13 ARG 121 HD3 -0.04 -0.03 -0.10 -0.04 3.22 3.01 1s4zA13 ILE 122 H -0.37 0.19 0.07 -0.55 8.25 7.59 1s4zA13 ILE 122 HA -0.39 -0.03 0.51 -0.75 4.18 3.52 1s4zA13 ILE 122 HB -1.65 0.10 0.05 -0.04 1.89 0.35 1s4zA13 ILE 122 HG12 -0.32 -0.06 -0.12 -0.04 1.49 0.95 1s4zA13 ILE 122 HG13 -0.35 0.02 -0.06 -0.04 1.21 0.79 1s4zA13 ILE 122 HG23 -0.38 -0.01 -0.26 -0.04 0.93 0.24 1s4zA13 ILE 122 HD13 -0.39 0.01 -0.14 -0.04 0.88 0.32 1s4zA13 ILE 123 H -0.26 0.03 0.26 -0.55 8.25 7.72 1s4zA13 ILE 123 HA -0.09 0.28 0.93 -0.75 4.18 4.54 1s4zA13 ILE 123 HB -0.05 0.02 0.05 -0.04 1.89 1.87 1s4zA13 ILE 123 HG12 -0.10 0.02 0.02 -0.04 1.49 1.40 1s4zA13 ILE 123 HG13 -0.16 -0.01 0.21 -0.04 1.21 1.21 1s4zA13 ILE 123 HG23 -0.08 0.02 -0.22 -0.04 0.93 0.60 1s4zA13 ILE 123 HD13 -0.07 -0.00 -0.11 -0.04 0.88 0.65 1s4zA13 GLY 124 H -0.13 -0.06 0.22 -0.55 8.43 7.92 1s4zA13 GLY 124 HA2 -0.03 0.20 0.46 -0.51 4.01 4.13 1s4zA13 GLY 124 HA3 -0.05 -0.24 0.53 -0.51 4.01 3.74 1s4zA13 ALA 125 H -0.04 -0.12 0.32 -0.55 8.40 8.02 1s4zA13 ALA 125 HA -0.25 -0.02 0.27 -0.75 4.34 3.59 1s4zA13 ALA 125 HB3 0.10 0.12 0.04 -0.04 1.41 1.64 1s4zA13 THR 126 H -0.16 0.22 0.28 -0.55 8.28 8.07 1s4zA13 THR 126 HA -0.05 0.17 0.65 -0.75 4.39 4.41 1s4zA13 THR 126 HB -0.03 0.15 -0.17 -0.04 4.32 4.23 1s4zA13 THR 126 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.07 1s4zA13 ASP 127 H -0.04 0.23 0.11 -0.55 8.40 8.14 1s4zA13 ASP 127 HA -0.06 0.01 0.48 -0.75 4.63 4.31 1s4zA13 ASP 127 HB2 -0.03 -0.03 0.01 -0.04 2.71 2.62 1s4zA13 ASP 127 HB3 -0.02 0.07 0.13 -0.04 2.70 2.84 1s4zA13 SER 128 H -0.04 0.54 0.27 -0.55 8.46 8.69 1s4zA13 SER 128 HA -0.02 0.19 0.51 -0.75 4.49 4.42 1s4zA13 SER 128 HB2 -0.02 0.08 0.12 -0.04 3.95 4.08 1s4zA13 SER 128 HB3 -0.01 -0.09 0.24 -0.04 3.93 4.03 1s4zA13 SER 129 H -0.01 0.11 0.14 -0.55 8.46 8.16 1s4zA13 SER 129 HA -0.01 0.15 0.43 -0.75 4.49 4.31 1s4zA13 SER 129 HB2 -0.00 0.07 0.04 -0.04 3.95 4.01 1s4zA13 SER 129 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 1s4zA13 GLY 130 H -0.01 -0.07 -0.15 -0.55 8.43 7.66 1s4zA13 GLY 130 HA2 -0.01 0.16 0.29 -0.51 4.01 3.94 1s4zA13 GLY 130 HA3 -0.01 0.08 0.34 -0.51 4.01 3.92 1s4zA13 GLU 131 H -0.02 0.13 -0.02 -0.55 8.60 8.15 1s4zA13 GLU 131 HA -0.01 0.13 0.56 -0.75 4.29 4.22 1s4zA13 GLU 131 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.10 1s4zA13 GLU 131 HB3 -0.00 0.23 -0.07 -0.04 1.99 2.11 1s4zA13 GLU 131 HG2 -0.01 -0.19 -0.07 -0.04 2.34 2.04 1s4zA13 GLU 131 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 1s4zA13 LEU 132 H -0.03 0.15 0.16 -0.55 8.37 8.11 1s4zA13 LEU 132 HA -0.12 0.15 0.40 -0.75 4.35 4.02 1s4zA13 LEU 132 HB2 -0.12 -0.05 0.10 -0.04 1.64 1.54 1s4zA13 LEU 132 HB3 -0.38 0.03 -0.05 -0.04 1.64 1.19 1s4zA13 LEU 132 HG -0.03 -0.01 -0.00 -0.04 1.64 1.56 1s4zA13 LEU 132 HD13 0.07 0.03 -0.05 -0.04 0.93 0.95 1s4zA13 LEU 132 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1s4zA13 MET 133 H -0.24 0.24 0.18 -0.55 8.47 8.09 1s4zA13 MET 133 HA -0.11 0.15 0.95 -0.75 4.52 4.75 1s4zA13 MET 133 HB2 -0.07 0.00 0.15 -0.04 2.15 2.19 1s4zA13 MET 133 HB3 -0.02 -0.01 -0.14 -0.04 2.03 1.81 1s4zA13 MET 133 HG2 -0.04 0.00 -0.54 -0.04 2.63 2.01 1s4zA13 MET 133 HG3 -0.06 0.24 0.06 -0.04 2.56 2.76 1s4zA13 MET 133 HE3 0.02 -0.02 -0.15 -0.04 2.10 1.91 1s4zA13 PHE 134 H 0.05 0.47 0.17 -0.55 8.34 8.48 1s4zA13 PHE 134 HA -0.04 0.01 0.75 -0.75 4.62 4.59 1s4zA13 PHE 134 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 1s4zA13 PHE 134 HB3 -0.11 0.02 -0.07 -0.04 3.06 2.86 1s4zA13 PHE 134 HD2 0.04 0.06 -0.08 -0.04 7.28 7.26 1s4zA13 PHE 134 HE2 0.11 0.04 -0.06 -0.04 7.38 7.44 1s4zA13 PHE 134 HZ 0.41 0.05 -0.08 -0.04 7.32 7.66 1s4zA13 LEU 135 H -0.01 -0.04 0.26 -0.55 8.37 8.03 1s4zA13 LEU 135 HA -0.05 0.13 0.56 -0.75 4.35 4.24 1s4zA13 LEU 135 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 1s4zA13 LEU 135 HB3 -0.08 -0.15 0.34 -0.04 1.64 1.71 1s4zA13 LEU 135 HG -0.12 0.03 -0.16 -0.04 1.64 1.35 1s4zA13 LEU 135 HD13 -0.04 0.03 -0.27 -0.04 0.93 0.61 1s4zA13 LEU 135 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.82 1s4zA13 MET 136 H -0.14 0.44 0.29 -0.55 8.47 8.53 1s4zA13 MET 136 HA -0.41 -0.05 0.37 -0.75 4.52 3.68 1s4zA13 MET 136 HB2 -0.60 0.06 0.17 -0.04 2.15 1.75 1s4zA13 MET 136 HB3 -1.05 0.04 -0.05 -0.04 2.03 0.93 1s4zA13 MET 136 HG2 -0.02 0.13 0.13 -0.04 2.63 2.82 1s4zA13 MET 136 HG3 0.03 -0.00 0.01 -0.04 2.56 2.55 1s4zA13 MET 136 HE3 -0.16 0.02 -0.08 -0.04 2.10 1.84 1s4zA13 LYS 137 H -0.46 0.14 0.22 -0.55 8.42 7.76 1s4zA13 LYS 137 HA -0.43 0.06 0.70 -0.75 4.32 3.89 1s4zA13 LYS 137 HB2 -0.21 0.00 0.14 -0.04 1.87 1.76 1s4zA13 LYS 137 HB3 -0.24 0.03 0.20 -0.04 1.79 1.74 1s4zA13 LYS 137 HG2 -0.11 0.03 -0.36 -0.04 1.46 0.98 1s4zA13 LYS 137 HG3 -0.11 0.04 0.03 -0.04 1.46 1.38 1s4zA13 LYS 137 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 1s4zA13 LYS 137 HD3 -0.09 -0.04 -0.05 -0.04 1.68 1.46 1s4zA13 LYS 137 HE2 -0.03 0.03 -0.13 -0.04 2.99 2.82 1s4zA13 LYS 137 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 1s4zA13 TRP 138 H -0.15 0.26 0.09 -0.55 7.97 7.63 1s4zA13 TRP 138 HA -0.08 0.12 0.88 -0.75 4.62 4.77 1s4zA13 TRP 138 HB2 -0.06 0.28 0.04 -0.04 3.23 3.45 1s4zA13 TRP 138 HB3 -0.07 -0.20 0.01 -0.04 3.23 2.92 1s4zA13 TRP 138 HD1 -0.06 0.32 0.03 -0.04 7.22 7.48 1s4zA13 TRP 138 HE1 -0.08 -0.02 -0.14 -0.04 10.20 9.91 1s4zA13 TRP 138 HE3 -0.15 0.05 -0.30 -0.04 7.59 7.15 1s4zA13 TRP 138 HZ2 -0.30 -0.11 -0.02 -0.04 7.44 6.96 1s4zA13 TRP 138 HZ3 -0.39 0.29 -0.16 -0.04 7.13 6.83 1s4zA13 TRP 138 HH2 -1.51 0.01 -0.07 -0.04 7.19 5.59 1s4zA13 LYS 139 H 0.18 0.24 0.15 -0.55 8.42 8.45 1s4zA13 LYS 139 HA 0.04 0.12 0.39 -0.75 4.32 4.12 1s4zA13 LYS 139 HB2 0.03 0.05 -0.03 -0.04 1.87 1.87 1s4zA13 LYS 139 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 1s4zA13 LYS 139 HG2 0.11 0.25 0.19 -0.04 1.46 1.97 1s4zA13 LYS 139 HG3 0.06 -0.17 0.10 -0.04 1.46 1.41 1s4zA13 LYS 139 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1s4zA13 LYS 139 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1s4zA13 LYS 139 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1s4zA13 LYS 139 HE3 0.05 0.11 -0.28 -0.04 2.99 2.82 1s4zA13 ASN 140 H 0.09 -0.03 -0.05 -0.55 8.53 8.00 1s4zA13 ASN 140 HA 0.01 0.18 0.43 -0.75 4.76 4.62 1s4zA13 ASN 140 HB2 -0.01 -0.14 0.08 -0.04 2.88 2.77 1s4zA13 ASN 140 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 1s4zA13 ASN 140 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1s4zA13 ASN 140 HD22 -0.01 0.12 -0.03 -0.04 7.74 7.78 1s4zA13 SER 141 H 0.09 -0.09 -0.19 -0.55 8.46 7.73 1s4zA13 SER 141 HA 0.03 0.02 0.53 -0.75 4.49 4.31 1s4zA13 SER 141 HB2 -0.08 -0.07 0.04 -0.04 3.95 3.80 1s4zA13 SER 141 HB3 0.17 -0.04 0.03 -0.04 3.93 4.05 1s4zA13 ASP 142 H 0.04 0.06 0.17 -0.55 8.40 8.13 1s4zA13 ASP 142 HA 0.04 0.17 0.38 -0.75 4.63 4.48 1s4zA13 ASP 142 HB2 0.03 -0.11 0.18 -0.04 2.71 2.77 1s4zA13 ASP 142 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1s4zA13 GLU 143 H 0.06 0.00 0.01 -0.55 8.60 8.13 1s4zA13 GLU 143 HA 0.05 0.03 0.58 -0.75 4.29 4.19 1s4zA13 GLU 143 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 1s4zA13 GLU 143 HB3 0.06 -0.01 0.15 -0.04 1.99 2.15 1s4zA13 GLU 143 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 1s4zA13 GLU 143 HG3 0.07 0.26 -0.19 -0.04 2.34 2.43 1s4zA13 ALA 144 H 0.03 0.06 0.14 -0.55 8.40 8.09 1s4zA13 ALA 144 HA 0.09 0.08 0.49 -0.75 4.34 4.25 1s4zA13 ALA 144 HB3 -0.14 0.07 0.04 -0.04 1.41 1.34 1s4zA13 ASP 145 H -0.11 0.27 0.02 -0.55 8.40 8.04 1s4zA13 ASP 145 HA 0.08 0.01 0.43 -0.75 4.63 4.40 1s4zA13 ASP 145 HB2 0.32 0.30 -0.09 -0.04 2.71 3.19 1s4zA13 ASP 145 HB3 0.42 -0.10 -0.01 -0.04 2.70 2.97 1s4zA13 LEU 146 H 0.04 0.16 0.11 -0.55 8.37 8.14 1s4zA13 LEU 146 HA 0.01 0.02 0.59 -0.75 4.35 4.22 1s4zA13 LEU 146 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 1s4zA13 LEU 146 HB3 0.03 0.04 0.05 -0.04 1.64 1.71 1s4zA13 LEU 146 HG 0.01 -0.01 -0.29 -0.04 1.64 1.31 1s4zA13 LEU 146 HD13 -0.02 0.05 -0.49 -0.04 0.93 0.43 1s4zA13 LEU 146 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 1s4zA13 VAL 147 H 0.08 0.42 0.21 -0.55 8.24 8.40 1s4zA13 VAL 147 HA 0.12 0.22 0.91 -0.75 4.13 4.63 1s4zA13 VAL 147 HB 0.21 -0.01 0.16 -0.04 2.12 2.44 1s4zA13 VAL 147 HG13 0.21 0.03 -0.06 -0.04 0.97 1.11 1s4zA13 VAL 147 HG23 0.26 0.04 -0.18 -0.04 0.95 1.03 1s4zA13 PRO 148 HA 0.04 0.15 0.50 -0.51 4.44 4.62 1s4zA13 PRO 148 HB2 0.06 -0.17 0.06 -0.04 2.28 2.19 1s4zA13 PRO 148 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1s4zA13 PRO 148 HG2 0.05 0.10 0.09 -0.04 2.03 2.23 1s4zA13 PRO 148 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 1s4zA13 PRO 148 HD2 0.10 0.12 0.21 -0.04 3.68 4.07 1s4zA13 PRO 148 HD3 0.08 0.24 0.19 -0.04 3.65 4.11 1s4zA13 ALA 149 H 0.04 0.68 0.39 -0.55 8.40 8.96 1s4zA13 ALA 149 HA 0.45 0.07 0.48 -0.75 4.34 4.59 1s4zA13 ALA 149 HB3 0.15 0.07 0.09 -0.04 1.41 1.68 1s4zA13 LYS 150 H 0.07 0.10 -0.01 -0.55 8.42 8.03 1s4zA13 LYS 150 HA 0.05 0.11 0.37 -0.75 4.32 4.09 1s4zA13 LYS 150 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 1s4zA13 LYS 150 HB3 0.02 0.09 0.05 -0.04 1.79 1.92 1s4zA13 LYS 150 HG2 0.03 -0.13 0.14 -0.04 1.46 1.45 1s4zA13 LYS 150 HG3 0.02 0.08 0.06 -0.04 1.46 1.58 1s4zA13 LYS 150 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1s4zA13 LYS 150 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 1s4zA13 LYS 150 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1s4zA13 LYS 150 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 1s4zA13 GLU 151 H 0.07 0.01 -0.56 -0.55 8.60 7.57 1s4zA13 GLU 151 HA 0.01 0.18 0.66 -0.75 4.29 4.38 1s4zA13 GLU 151 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 1s4zA13 GLU 151 HB3 0.07 0.05 0.05 -0.04 1.99 2.12 1s4zA13 GLU 151 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1s4zA13 GLU 151 HG3 -0.01 -0.00 -0.18 -0.04 2.34 2.10 1s4zA13 ALA 152 H 0.11 0.58 0.01 -0.55 8.40 8.55 1s4zA13 ALA 152 HA -0.01 0.03 0.36 -0.75 4.34 3.97 1s4zA13 ALA 152 HB3 0.16 0.08 0.02 -0.04 1.41 1.63 1s4zA13 ASN 153 H 0.06 0.57 -0.27 -0.55 8.53 8.34 1s4zA13 ASN 153 HA -0.02 -0.03 0.29 -0.75 4.76 4.25 1s4zA13 ASN 153 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.81 1s4zA13 ASN 153 HB3 0.04 -0.02 0.06 -0.04 2.79 2.82 1s4zA13 ASN 153 HD21 0.05 -0.10 -0.06 -0.04 7.03 6.89 1s4zA13 ASN 153 HD22 0.03 0.12 0.22 -0.04 7.74 8.07 1s4zA13 VAL 154 H -0.03 0.24 -0.39 -0.55 8.24 7.51 1s4zA13 VAL 154 HA -0.04 0.10 0.62 -0.75 4.13 4.05 1s4zA13 VAL 154 HB -0.05 0.00 0.04 -0.04 2.12 2.07 1s4zA13 VAL 154 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 1s4zA13 VAL 154 HG23 -0.06 0.01 0.07 -0.04 0.95 0.93 1s4zA13 LYS 155 H -0.14 0.26 -0.13 -0.55 8.42 7.86 1s4zA13 LYS 155 HA -0.34 0.05 0.38 -0.75 4.32 3.66 1s4zA13 LYS 155 HB2 -0.37 0.00 0.13 -0.04 1.87 1.59 1s4zA13 LYS 155 HB3 -1.66 -0.03 -0.03 -0.04 1.79 0.02 1s4zA13 LYS 155 HG2 -0.22 0.33 -0.03 -0.04 1.46 1.51 1s4zA13 LYS 155 HG3 -0.40 -0.12 -0.13 -0.04 1.46 0.77 1s4zA13 LYS 155 HD2 -0.79 0.01 -0.04 -0.04 1.69 0.83 1s4zA13 LYS 155 HD3 -0.30 0.01 -0.03 -0.04 1.68 1.32 1s4zA13 LYS 155 HE2 -0.08 0.06 -0.02 -0.04 2.99 2.91 1s4zA13 LYS 155 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.78 1s4zA13 CYS 156 H -0.10 0.50 -0.31 -0.55 8.50 8.04 1s4zA13 CYS 156 HA -0.01 0.15 0.45 -0.75 4.58 4.41 1s4zA13 CYS 156 HB2 0.07 -0.15 0.13 -0.04 2.97 2.98 1s4zA13 CYS 156 HB3 0.13 0.24 -0.06 -0.04 2.97 3.25 1s4zA13 PRO 157 HA -0.04 0.01 0.47 -0.51 4.44 4.37 1s4zA13 PRO 157 HB2 -0.02 -0.03 0.00 -0.04 2.28 2.19 1s4zA13 PRO 157 HB3 -0.02 0.14 0.20 -0.04 2.02 2.30 1s4zA13 PRO 157 HG2 -0.01 -0.08 0.12 -0.04 2.03 2.01 1s4zA13 PRO 157 HG3 -0.02 0.09 0.13 -0.04 2.03 2.19 1s4zA13 PRO 157 HD2 -0.03 0.11 0.06 -0.04 3.68 3.79 1s4zA13 PRO 157 HD3 -0.04 0.35 -0.00 -0.04 3.65 3.91 1s4zA13 GLN 158 H -0.00 0.22 -0.15 -0.55 8.47 7.99 1s4zA13 GLN 158 HA 0.01 0.07 0.36 -0.75 4.36 4.05 1s4zA13 GLN 158 HB2 0.01 0.04 0.09 -0.04 2.15 2.24 1s4zA13 GLN 158 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1s4zA13 GLN 158 HG2 0.02 0.02 -0.19 -0.04 2.40 2.21 1s4zA13 GLN 158 HG3 0.02 -0.00 0.04 -0.04 2.39 2.40 1s4zA13 GLN 158 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1s4zA13 GLN 158 HE22 0.01 0.02 -0.01 -0.04 7.69 7.68 1s4zA13 VAL 159 H 0.01 0.15 -0.41 -0.55 8.24 7.44 1s4zA13 VAL 159 HA 0.01 0.11 0.43 -0.75 4.13 3.92 1s4zA13 VAL 159 HB -0.01 0.12 0.11 -0.04 2.12 2.30 1s4zA13 VAL 159 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 1s4zA13 VAL 159 HG23 0.04 0.01 0.00 -0.04 0.95 0.96 1s4zA13 VAL 160 H -0.06 0.48 -0.01 -0.55 8.24 8.10 1s4zA13 VAL 160 HA -0.16 0.01 0.39 -0.75 4.13 3.62 1s4zA13 VAL 160 HB -0.35 -0.05 -0.03 -0.04 2.12 1.65 1s4zA13 VAL 160 HG13 -0.45 0.00 -0.10 -0.04 0.97 0.39 1s4zA13 VAL 160 HG23 -0.06 0.06 0.07 -0.04 0.95 0.98 1s4zA13 ILE 161 H 0.02 0.73 -0.05 -0.55 8.25 8.40 1s4zA13 ILE 161 HA 0.10 -0.00 0.38 -0.75 4.18 3.90 1s4zA13 ILE 161 HB 0.02 0.07 0.09 -0.04 1.89 2.04 1s4zA13 ILE 161 HG12 -0.04 -0.06 0.02 -0.04 1.49 1.38 1s4zA13 ILE 161 HG13 -0.01 0.14 0.13 -0.04 1.21 1.43 1s4zA13 ILE 161 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1s4zA13 ILE 161 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 1s4zA13 SER 162 H 0.06 0.43 -0.28 -0.55 8.46 8.13 1s4zA13 SER 162 HA 0.06 -0.01 0.38 -0.75 4.49 4.18 1s4zA13 SER 162 HB2 0.04 0.07 0.17 -0.04 3.95 4.19 1s4zA13 SER 162 HB3 0.06 0.11 0.16 -0.04 3.93 4.22 1s4zA13 PHE 163 H 0.19 0.38 -0.38 -0.55 8.34 7.97 1s4zA13 PHE 163 HA -0.04 0.03 0.39 -0.75 4.62 4.25 1s4zA13 PHE 163 HB2 -0.09 -0.02 0.14 -0.04 3.15 3.13 1s4zA13 PHE 163 HB3 -0.12 0.19 0.17 -0.04 3.06 3.25 1s4zA13 PHE 163 HD2 -0.15 -0.03 -0.00 -0.04 7.28 7.05 1s4zA13 PHE 163 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.19 1s4zA13 PHE 163 HZ -0.06 0.10 -0.15 -0.04 7.32 7.17 1s4zA13 TYR 164 H 0.25 0.40 -0.16 -0.55 8.29 8.22 1s4zA13 TYR 164 HA -0.27 0.05 0.37 -0.75 4.56 3.95 1s4zA13 TYR 164 HB2 -0.03 0.12 0.13 -0.04 3.06 3.24 1s4zA13 TYR 164 HB3 -0.08 -0.03 -0.07 -0.04 2.98 2.76 1s4zA13 TYR 164 HD2 -0.00 0.21 -0.00 -0.04 7.15 7.32 1s4zA13 TYR 164 HE2 0.14 -0.06 -0.07 -0.04 6.85 6.82 1s4zA13 GLU 165 H 0.10 0.48 -0.15 -0.55 8.60 8.49 1s4zA13 GLU 165 HA 0.03 -0.04 0.30 -0.75 4.29 3.83 1s4zA13 GLU 165 HB2 0.05 -0.03 0.08 -0.04 2.09 2.14 1s4zA13 GLU 165 HB3 0.05 0.16 0.14 -0.04 1.99 2.30 1s4zA13 GLU 165 HG2 0.06 0.04 -0.21 -0.04 2.34 2.19 1s4zA13 GLU 165 HG3 0.07 -0.05 0.02 -0.04 2.34 2.33 1s4zA13 GLU 166 H 0.00 0.42 -0.31 -0.55 8.60 8.17 1s4zA13 GLU 166 HA 0.03 0.02 0.49 -0.75 4.29 4.08 1s4zA13 GLU 166 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 1s4zA13 GLU 166 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 1s4zA13 GLU 166 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 1s4zA13 GLU 166 HG3 0.05 0.24 0.10 -0.04 2.34 2.68 1s4zA13 ARG 167 H -0.19 0.40 -0.13 -0.55 8.46 7.99 1s4zA13 ARG 167 HA -0.10 0.08 0.54 -0.75 4.34 4.11 1s4zA13 ARG 167 HB2 -0.45 -0.02 0.16 -0.04 1.90 1.56 1s4zA13 ARG 167 HB3 -0.25 -0.08 0.19 -0.04 1.80 1.62 1s4zA13 ARG 167 HG2 -0.60 0.17 0.09 -0.04 1.67 1.29 1s4zA13 ARG 167 HG3 -0.88 -0.08 0.01 -0.04 1.67 0.68 1s4zA13 ARG 167 HD2 -0.12 -0.03 0.02 -0.04 3.22 3.04 1s4zA13 ARG 167 HD3 -0.10 0.05 -0.11 -0.04 3.22 3.02 1s4zA13 LEU 168 H 0.01 0.35 -0.97 -0.55 8.37 7.21 1s4zA13 LEU 168 HA -0.03 0.00 0.73 -0.75 4.35 4.30 1s4zA13 LEU 168 HB2 0.01 0.15 0.05 -0.04 1.64 1.81 1s4zA13 LEU 168 HB3 0.18 0.05 0.05 -0.04 1.64 1.89 1s4zA13 LEU 168 HG -0.32 -0.09 -0.06 -0.04 1.64 1.13 1s4zA13 LEU 168 HD13 -0.34 -0.04 0.04 -0.04 0.93 0.54 1s4zA13 LEU 168 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 1s4zA13 THR 169 H 0.02 -0.14 0.19 -0.55 8.28 7.81 1s4zA13 THR 169 HA 0.22 0.22 0.85 -0.75 4.39 4.92 1s4zA13 THR 169 HB 0.07 0.06 -0.19 -0.04 4.32 4.21 1s4zA13 THR 169 HG23 0.07 -0.06 -0.07 -0.04 1.22 1.12 1s4zA13 TRP 170 H 0.03 -0.16 0.14 -0.55 7.97 7.43 1s4zA13 TRP 170 HA 0.05 -0.08 0.38 -0.75 4.62 4.21 1s4zA13 TRP 170 HB2 0.01 0.32 0.08 -0.04 3.23 3.60 1s4zA13 TRP 170 HB3 0.03 -0.10 -0.04 -0.04 3.23 3.08 1s4zA13 TRP 170 HD1 0.00 -0.04 -0.65 -0.04 7.22 6.49 1s4zA13 TRP 170 HE1 -0.00 0.08 -0.11 -0.04 10.20 10.12 1s4zA13 TRP 170 HE3 0.01 -0.05 -0.04 -0.04 7.59 7.48 1s4zA13 TRP 170 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.38 1s4zA13 TRP 170 HZ3 -0.03 -0.02 -0.02 -0.04 7.13 7.02 1s4zA13 TRP 170 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 1s4zA13 HIS 171 H 0.27 0.03 0.07 -0.55 8.41 8.25 1s4zA13 HIS 171 HA 0.09 0.11 0.43 -0.75 4.63 4.50 1s4zA13 HIS 171 HB2 0.05 -0.01 0.13 -0.04 3.26 3.39 1s4zA13 HIS 171 HB3 0.10 -0.12 0.21 -0.04 3.20 3.35 1s4zA13 HIS 171 HD2 0.06 0.06 0.05 -0.04 6.97 7.09 1s4zA13 HIS 171 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 1s4zA13 SER 172 H 0.22 0.09 0.01 -0.55 8.46 8.23 1s4zA13 SER 172 HA 0.04 0.07 0.37 -0.75 4.49 4.21 1s4zA13 SER 172 HB2 -0.09 0.05 -0.03 -0.04 3.95 3.84 1s4zA13 SER 172 HB3 -0.26 0.27 -0.01 -0.04 3.93 3.89 1s4zA13 TYR 173 H 0.17 0.17 0.07 -0.55 8.29 8.15 1s4zA13 TYR 173 HA 0.07 0.11 0.54 -0.75 4.56 4.53 1s4zA13 TYR 173 HB2 0.01 0.03 0.10 -0.04 3.06 3.17 1s4zA13 TYR 173 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.02 1s4zA13 TYR 173 HD2 0.03 0.12 -0.01 -0.04 7.15 7.25 1s4zA13 TYR 173 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 1s4zA13 PRO 174 HA -0.08 0.12 0.33 -0.51 4.44 4.29 1s4zA13 PRO 174 HB2 -0.29 -0.13 0.18 -0.04 2.28 2.00 1s4zA13 PRO 174 HB3 -0.11 0.07 0.09 -0.04 2.02 2.03 1s4zA13 PRO 174 HG2 -0.14 0.03 0.13 -0.04 2.03 2.00 1s4zA13 PRO 174 HG3 -0.04 0.09 0.13 -0.04 2.03 2.17 1s4zA13 PRO 174 HD2 -0.59 0.04 0.23 -0.04 3.68 3.33 1s4zA13 PRO 174 HD3 0.04 0.26 0.34 -0.04 3.65 4.25 1s4zA13 SER 175 H -0.57 0.11 -0.00 -0.55 8.46 7.45 1s4zA13 SER 175 HA -0.10 0.12 0.44 -0.75 4.49 4.19 1s4zA13 SER 175 HB2 -0.04 0.03 0.06 -0.04 3.95 3.95 1s4zA13 SER 175 HB3 -0.15 -0.01 0.08 -0.04 3.93 3.82 1s4zA13 ASP 176 H -0.21 -0.10 -0.82 -0.55 8.40 6.73 1s4zA13 ASP 176 HA 0.27 -0.03 0.08 -0.75 4.63 4.19 1s4zA13 ASP 176 HB2 0.03 0.17 -0.20 -0.04 2.71 2.67 1s4zA13 ASP 176 HB3 0.03 0.21 -0.00 -0.04 2.70 2.89