============================================================================= 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 35.211 -5.710 10.937 -99.200 -91.000 PHE 12 1.000 12.887 -7.801 0.775 -99.200 -91.000 PHE 33 1.000 7.195 0.573 -1.532 -99.200 -91.000 TRP 37 1.040 18.266 -4.033 2.729 -99.200 -91.000 TRP6 37 1.020 16.562 -5.656 2.876 -99.200 -91.000 PHE 62 1.000 7.563 3.902 4.340 -99.200 -91.000 TYR 63 0.840 2.422 2.997 0.603 -99.200 -91.000 TRP 69 1.040 -6.250 9.824 7.358 -99.200 -91.000 TRP6 69 1.020 -8.215 8.524 7.457 -99.200 -91.000 HIS 70 0.900 -7.489 16.873 0.621 -99.200 -91.000 TYR 72 0.840 -16.930 14.039 6.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4zA20 HIS 102 HA -0.00 -0.04 0.18 -0.75 4.63 4.02 1s4zA20 HIS 102 HB2 0.00 -0.05 0.04 -0.04 3.26 3.22 1s4zA20 HIS 102 HB3 -0.00 0.00 -0.02 -0.04 3.20 3.14 1s4zA20 HIS 102 HD2 -0.00 0.00 0.01 -0.04 6.97 6.94 1s4zA20 HIS 102 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 1s4zA20 MET 103 H 0.11 0.15 0.09 -0.55 8.47 8.27 1s4zA20 MET 103 HA 0.04 0.00 0.46 -0.75 4.52 4.27 1s4zA20 MET 103 HB2 0.03 -0.00 0.10 -0.04 2.15 2.24 1s4zA20 MET 103 HB3 0.02 0.02 0.07 -0.04 2.03 2.10 1s4zA20 MET 103 HG2 0.03 0.02 0.08 -0.04 2.63 2.72 1s4zA20 MET 103 HG3 0.04 -0.00 0.12 -0.04 2.56 2.67 1s4zA20 MET 103 HE3 0.03 0.00 0.03 -0.04 2.10 2.12 1s4zA20 LYS 104 H 0.01 0.06 0.24 -0.55 8.42 8.18 1s4zA20 LYS 104 HA -0.01 -0.00 0.46 -0.75 4.32 4.01 1s4zA20 LYS 104 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.86 1s4zA20 LYS 104 HB3 -0.03 0.07 -0.00 -0.04 1.79 1.79 1s4zA20 LYS 104 HG2 -0.02 0.02 0.04 -0.04 1.46 1.47 1s4zA20 LYS 104 HG3 -0.01 0.04 0.13 -0.04 1.46 1.58 1s4zA20 LYS 104 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.49 1s4zA20 LYS 104 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.56 1s4zA20 LYS 104 HE2 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1s4zA20 LYS 104 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1s4zA20 GLU 105 H -0.01 -0.05 0.18 -0.55 8.60 8.17 1s4zA20 GLU 105 HA -0.01 0.11 0.44 -0.75 4.29 4.08 1s4zA20 GLU 105 HB2 0.00 0.19 -0.10 -0.04 2.09 2.14 1s4zA20 GLU 105 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 1s4zA20 GLU 105 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 1s4zA20 GLU 105 HG3 -0.00 -0.01 -0.24 -0.04 2.34 2.05 1s4zA20 GLU 106 H -0.01 0.14 0.17 -0.55 8.60 8.35 1s4zA20 GLU 106 HA -0.01 0.11 0.47 -0.75 4.29 4.11 1s4zA20 GLU 106 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.13 1s4zA20 GLU 106 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1s4zA20 GLU 106 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 1s4zA20 GLU 106 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1s4zA20 SER 107 H -0.02 -0.05 -0.00 -0.55 8.46 7.84 1s4zA20 SER 107 HA -0.02 0.03 0.42 -0.75 4.49 4.17 1s4zA20 SER 107 HB2 -0.02 0.08 -0.05 -0.04 3.95 3.92 1s4zA20 SER 107 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 1s4zA20 GLU 108 H -0.02 0.06 0.16 -0.55 8.60 8.26 1s4zA20 GLU 108 HA -0.02 0.11 0.43 -0.75 4.29 4.06 1s4zA20 GLU 108 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1s4zA20 GLU 108 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1s4zA20 GLU 108 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 1s4zA20 GLU 108 HG3 -0.01 -0.01 0.13 -0.04 2.34 2.41 1s4zA20 LYS 109 H -0.03 0.30 0.24 -0.55 8.42 8.38 1s4zA20 LYS 109 HA -0.04 0.10 0.67 -0.75 4.32 4.30 1s4zA20 LYS 109 HB2 -0.05 0.05 -0.06 -0.04 1.87 1.77 1s4zA20 LYS 109 HB3 -0.07 -0.06 -0.10 -0.04 1.79 1.53 1s4zA20 LYS 109 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 1s4zA20 LYS 109 HG3 -0.03 -0.00 -0.79 -0.04 1.46 0.59 1s4zA20 LYS 109 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.43 1s4zA20 LYS 109 HD3 -0.06 -0.04 -0.11 -0.04 1.68 1.43 1s4zA20 LYS 109 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1s4zA20 LYS 109 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 1s4zA20 PRO 110 HA -0.04 0.08 0.32 -0.51 4.44 4.30 1s4zA20 PRO 110 HB2 -0.07 -0.08 0.12 -0.04 2.28 2.21 1s4zA20 PRO 110 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1s4zA20 PRO 110 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 1s4zA20 PRO 110 HG3 -0.03 0.06 0.04 -0.04 2.03 2.05 1s4zA20 PRO 110 HD2 -0.06 0.06 0.06 -0.04 3.68 3.70 1s4zA20 PRO 110 HD3 -0.04 0.17 0.13 -0.04 3.65 3.87 1s4zA20 ARG 111 H -0.08 0.19 0.11 -0.55 8.46 8.13 1s4zA20 ARG 111 HA -0.20 0.11 0.49 -0.75 4.34 3.98 1s4zA20 ARG 111 HB2 -0.06 0.03 0.07 -0.04 1.90 1.90 1s4zA20 ARG 111 HB3 -0.05 0.21 -0.16 -0.04 1.80 1.76 1s4zA20 ARG 111 HG2 0.00 -0.01 -0.16 -0.04 1.67 1.46 1s4zA20 ARG 111 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 1s4zA20 ARG 111 HD2 -0.02 0.09 -0.17 -0.04 3.22 3.07 1s4zA20 ARG 111 HD3 -0.03 -0.14 0.06 -0.04 3.22 3.08 1s4zA20 GLY 112 H -0.54 0.25 0.10 -0.55 8.43 7.70 1s4zA20 GLY 112 HA2 -0.72 0.12 0.26 -0.51 4.01 3.16 1s4zA20 GLY 112 HA3 -0.06 0.12 0.61 -0.51 4.01 4.17 1s4zA20 PHE 113 H 0.28 0.20 0.08 -0.55 8.34 8.34 1s4zA20 PHE 113 HA -0.22 0.05 0.46 -0.75 4.62 4.15 1s4zA20 PHE 113 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 1s4zA20 PHE 113 HB3 0.03 0.08 0.10 -0.04 3.06 3.23 1s4zA20 PHE 113 HD2 0.18 0.03 0.01 -0.04 7.28 7.46 1s4zA20 PHE 113 HE2 0.22 0.03 -0.08 -0.04 7.38 7.52 1s4zA20 PHE 113 HZ 0.08 -0.04 -0.10 -0.04 7.32 7.22 1s4zA20 ALA 114 H -0.25 0.39 -1.00 -0.55 8.40 6.99 1s4zA20 ALA 114 HA -0.03 0.11 0.32 -0.75 4.34 3.98 1s4zA20 ALA 114 HB3 -0.11 -0.02 -0.08 -0.04 1.41 1.16 1s4zA20 ARG 115 H -0.13 -0.01 -0.04 -0.55 8.46 7.74 1s4zA20 ARG 115 HA -0.03 0.24 0.76 -0.75 4.34 4.57 1s4zA20 ARG 115 HB2 -0.03 0.05 -0.05 -0.04 1.90 1.83 1s4zA20 ARG 115 HB3 -0.05 0.03 -0.02 -0.04 1.80 1.71 1s4zA20 ARG 115 HG2 -0.13 -0.05 0.05 -0.04 1.67 1.50 1s4zA20 ARG 115 HG3 -0.08 -0.06 -0.09 -0.04 1.67 1.41 1s4zA20 ARG 115 HD2 -0.06 0.03 -0.06 -0.04 3.22 3.09 1s4zA20 ARG 115 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.02 1s4zA20 GLY 116 H -0.10 -0.17 0.02 -0.55 8.43 7.64 1s4zA20 GLY 116 HA2 0.08 0.08 0.15 -0.51 4.01 3.81 1s4zA20 GLY 116 HA3 0.04 0.21 0.71 -0.51 4.01 4.46 1s4zA20 LEU 117 H -0.18 -0.07 0.11 -0.55 8.37 7.69 1s4zA20 LEU 117 HA 0.02 0.05 0.44 -0.75 4.35 4.10 1s4zA20 LEU 117 HB2 -0.40 0.06 0.04 -0.04 1.64 1.29 1s4zA20 LEU 117 HB3 0.12 -0.04 0.02 -0.04 1.64 1.69 1s4zA20 LEU 117 HG -0.28 -0.16 0.08 -0.04 1.64 1.24 1s4zA20 LEU 117 HD13 -0.33 0.01 -0.02 -0.04 0.93 0.55 1s4zA20 LEU 117 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 1s4zA20 GLU 118 H 0.10 0.05 0.18 -0.55 8.60 8.38 1s4zA20 GLU 118 HA 0.12 0.17 0.45 -0.75 4.29 4.27 1s4zA20 GLU 118 HB2 0.06 -0.11 0.11 -0.04 2.09 2.11 1s4zA20 GLU 118 HB3 0.04 0.10 0.00 -0.04 1.99 2.10 1s4zA20 GLU 118 HG2 0.06 0.08 0.05 -0.04 2.34 2.48 1s4zA20 GLU 118 HG3 0.05 -0.05 0.12 -0.04 2.34 2.43 1s4zA20 PRO 119 HA -0.51 0.07 0.43 -0.51 4.44 3.92 1s4zA20 PRO 119 HB2 -0.13 0.01 0.02 -0.04 2.28 2.13 1s4zA20 PRO 119 HB3 -0.35 -0.03 0.02 -0.04 2.02 1.62 1s4zA20 PRO 119 HG2 0.06 0.00 0.07 -0.04 2.03 2.13 1s4zA20 PRO 119 HG3 0.09 0.08 0.05 -0.04 2.03 2.21 1s4zA20 PRO 119 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 1s4zA20 PRO 119 HD3 0.15 0.23 0.26 -0.04 3.65 4.24 1s4zA20 GLU 120 H -0.32 0.35 0.25 -0.55 8.60 8.33 1s4zA20 GLU 120 HA -0.08 0.12 0.50 -0.75 4.29 4.09 1s4zA20 GLU 120 HB2 -0.08 -0.18 0.04 -0.04 2.09 1.83 1s4zA20 GLU 120 HB3 -0.16 -0.05 -0.02 -0.04 1.99 1.72 1s4zA20 GLU 120 HG2 -0.04 0.02 0.00 -0.04 2.34 2.28 1s4zA20 GLU 120 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.15 1s4zA20 ARG 121 H -0.27 0.09 0.01 -0.55 8.46 7.74 1s4zA20 ARG 121 HA -0.16 0.03 0.35 -0.75 4.34 3.82 1s4zA20 ARG 121 HB2 -0.07 0.29 0.05 -0.04 1.90 2.13 1s4zA20 ARG 121 HB3 -0.09 -0.08 -0.13 -0.04 1.80 1.45 1s4zA20 ARG 121 HG2 -0.07 0.18 -0.27 -0.04 1.67 1.47 1s4zA20 ARG 121 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.64 1s4zA20 ARG 121 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.02 1s4zA20 ARG 121 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1s4zA20 ILE 122 H -0.29 0.16 0.10 -0.55 8.25 7.67 1s4zA20 ILE 122 HA -0.39 0.03 0.58 -0.75 4.18 3.64 1s4zA20 ILE 122 HB -1.27 0.06 0.09 -0.04 1.89 0.73 1s4zA20 ILE 122 HG12 -0.39 -0.02 -0.05 -0.04 1.49 0.98 1s4zA20 ILE 122 HG13 -0.37 -0.02 0.01 -0.04 1.21 0.79 1s4zA20 ILE 122 HG23 -0.88 -0.02 -0.07 -0.04 0.93 -0.08 1s4zA20 ILE 122 HD13 -0.42 0.01 -0.10 -0.04 0.88 0.33 1s4zA20 ILE 123 H -0.24 0.28 0.24 -0.55 8.25 7.98 1s4zA20 ILE 123 HA 0.10 0.18 0.66 -0.75 4.18 4.37 1s4zA20 ILE 123 HB 0.01 -0.01 0.22 -0.04 1.89 2.07 1s4zA20 ILE 123 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.38 1s4zA20 ILE 123 HG13 -0.12 0.03 0.05 -0.04 1.21 1.13 1s4zA20 ILE 123 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 1s4zA20 ILE 123 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.75 1s4zA20 GLY 124 H -0.10 0.15 0.13 -0.55 8.43 8.06 1s4zA20 GLY 124 HA2 0.09 0.16 0.52 -0.51 4.01 4.26 1s4zA20 GLY 124 HA3 0.03 0.08 0.38 -0.51 4.01 3.99 1s4zA20 ALA 125 H 0.05 0.34 0.10 -0.55 8.40 8.33 1s4zA20 ALA 125 HA -0.09 -0.02 0.36 -0.75 4.34 3.84 1s4zA20 ALA 125 HB3 0.05 0.04 -0.06 -0.04 1.41 1.39 1s4zA20 THR 126 H -0.13 0.05 0.01 -0.55 8.28 7.65 1s4zA20 THR 126 HA -0.04 0.17 0.68 -0.75 4.39 4.44 1s4zA20 THR 126 HB -0.02 0.10 -0.14 -0.04 4.32 4.23 1s4zA20 THR 126 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.12 1s4zA20 ASP 127 H -0.04 0.23 0.08 -0.55 8.40 8.12 1s4zA20 ASP 127 HA -0.05 0.05 0.37 -0.75 4.63 4.24 1s4zA20 ASP 127 HB2 -0.03 -0.05 -0.05 -0.04 2.71 2.53 1s4zA20 ASP 127 HB3 -0.02 0.08 0.10 -0.04 2.70 2.82 1s4zA20 SER 128 H -0.03 0.52 0.20 -0.55 8.46 8.61 1s4zA20 SER 128 HA -0.01 0.18 0.48 -0.75 4.49 4.39 1s4zA20 SER 128 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 1s4zA20 SER 128 HB3 -0.00 -0.08 0.25 -0.04 3.93 4.06 1s4zA20 SER 129 H -0.00 0.12 0.14 -0.55 8.46 8.17 1s4zA20 SER 129 HA -0.00 0.13 0.40 -0.75 4.49 4.27 1s4zA20 SER 129 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1s4zA20 SER 129 HB3 0.00 0.02 0.13 -0.04 3.93 4.05 1s4zA20 GLY 130 H -0.01 -0.12 -0.17 -0.55 8.43 7.59 1s4zA20 GLY 130 HA2 -0.01 0.15 0.22 -0.51 4.01 3.86 1s4zA20 GLY 130 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 1s4zA20 GLU 131 H -0.01 0.07 0.01 -0.55 8.60 8.12 1s4zA20 GLU 131 HA -0.01 0.16 0.70 -0.75 4.29 4.38 1s4zA20 GLU 131 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.12 1s4zA20 GLU 131 HB3 0.00 -0.12 0.15 -0.04 1.99 1.98 1s4zA20 GLU 131 HG2 0.00 0.17 0.01 -0.04 2.34 2.49 1s4zA20 GLU 131 HG3 0.00 -0.11 -0.63 -0.04 2.34 1.55 1s4zA20 LEU 132 H -0.05 0.14 0.17 -0.55 8.37 8.09 1s4zA20 LEU 132 HA -0.14 0.11 0.19 -0.75 4.35 3.76 1s4zA20 LEU 132 HB2 -0.28 -0.08 0.14 -0.04 1.64 1.38 1s4zA20 LEU 132 HB3 -0.61 -0.02 0.05 -0.04 1.64 1.03 1s4zA20 LEU 132 HG -0.05 -0.00 0.06 -0.04 1.64 1.61 1s4zA20 LEU 132 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1s4zA20 LEU 132 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.67 1s4zA20 MET 133 H -0.25 -0.02 0.08 -0.55 8.47 7.74 1s4zA20 MET 133 HA -0.03 0.34 0.67 -0.75 4.52 4.75 1s4zA20 MET 133 HB2 -0.03 0.03 0.22 -0.04 2.15 2.33 1s4zA20 MET 133 HB3 0.01 -0.08 0.04 -0.04 2.03 1.96 1s4zA20 MET 133 HG2 -0.03 0.18 -0.57 -0.04 2.63 2.17 1s4zA20 MET 133 HG3 -0.03 0.09 0.02 -0.04 2.56 2.60 1s4zA20 MET 133 HE3 0.04 -0.00 -0.20 -0.04 2.10 1.90 1s4zA20 PHE 134 H -0.21 0.18 0.06 -0.55 8.34 7.81 1s4zA20 PHE 134 HA -0.00 0.18 0.55 -0.75 4.62 4.60 1s4zA20 PHE 134 HB2 0.02 0.00 0.12 -0.04 3.15 3.26 1s4zA20 PHE 134 HB3 -0.10 0.05 0.03 -0.04 3.06 3.00 1s4zA20 PHE 134 HD2 0.05 0.10 0.03 -0.04 7.28 7.42 1s4zA20 PHE 134 HE2 0.12 0.02 -0.00 -0.04 7.38 7.48 1s4zA20 PHE 134 HZ 0.38 0.04 -0.03 -0.04 7.32 7.67 1s4zA20 LEU 135 H 0.06 0.34 -0.03 -0.55 8.37 8.19 1s4zA20 LEU 135 HA 0.05 0.18 0.36 -0.75 4.35 4.19 1s4zA20 LEU 135 HB2 0.02 0.03 -0.01 -0.04 1.64 1.63 1s4zA20 LEU 135 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 1s4zA20 LEU 135 HG -0.02 -0.05 -0.17 -0.04 1.64 1.35 1s4zA20 LEU 135 HD13 0.04 0.01 -0.23 -0.04 0.93 0.71 1s4zA20 LEU 135 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 1s4zA20 MET 136 H 0.06 0.70 0.27 -0.55 8.47 8.95 1s4zA20 MET 136 HA -0.37 -0.07 0.43 -0.75 4.52 3.76 1s4zA20 MET 136 HB2 0.12 0.08 0.10 -0.04 2.15 2.42 1s4zA20 MET 136 HB3 -1.01 0.01 -0.08 -0.04 2.03 0.91 1s4zA20 MET 136 HG2 0.16 0.21 0.02 -0.04 2.63 2.98 1s4zA20 MET 136 HG3 0.36 -0.03 -0.04 -0.04 2.56 2.81 1s4zA20 MET 136 HE3 -0.28 0.01 -0.06 -0.04 2.10 1.72 1s4zA20 LYS 137 H -0.52 0.14 0.16 -0.55 8.42 7.64 1s4zA20 LYS 137 HA -0.27 -0.15 0.81 -0.75 4.32 3.95 1s4zA20 LYS 137 HB2 -0.19 0.09 0.13 -0.04 1.87 1.87 1s4zA20 LYS 137 HB3 -0.28 0.06 0.20 -0.04 1.79 1.73 1s4zA20 LYS 137 HG2 -0.13 -0.08 -0.27 -0.04 1.46 0.94 1s4zA20 LYS 137 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.34 1s4zA20 LYS 137 HD2 -0.08 0.05 -0.02 -0.04 1.69 1.60 1s4zA20 LYS 137 HD3 -0.11 0.02 -0.05 -0.04 1.68 1.50 1s4zA20 LYS 137 HE2 -0.04 -0.04 -0.12 -0.04 2.99 2.74 1s4zA20 LYS 137 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 1s4zA20 TRP 138 H 0.01 -0.02 0.22 -0.55 7.97 7.64 1s4zA20 TRP 138 HA -0.08 0.13 0.95 -0.75 4.62 4.86 1s4zA20 TRP 138 HB2 -0.07 0.16 -0.36 -0.04 3.23 2.93 1s4zA20 TRP 138 HB3 -0.09 -0.10 -0.04 -0.04 3.23 2.95 1s4zA20 TRP 138 HD1 -0.07 0.36 -0.07 -0.04 7.22 7.40 1s4zA20 TRP 138 HE1 -0.10 0.03 -0.12 -0.04 10.20 9.96 1s4zA20 TRP 138 HE3 -0.18 -0.03 -0.33 -0.04 7.59 7.00 1s4zA20 TRP 138 HZ2 -0.46 -0.03 -0.12 -0.04 7.44 6.79 1s4zA20 TRP 138 HZ3 -0.46 0.42 -0.20 -0.04 7.13 6.85 1s4zA20 TRP 138 HH2 -2.81 -0.01 -0.18 -0.04 7.19 4.15 1s4zA20 LYS 139 H 0.09 0.24 0.13 -0.55 8.42 8.33 1s4zA20 LYS 139 HA 0.04 0.14 0.54 -0.75 4.32 4.30 1s4zA20 LYS 139 HB2 0.02 0.06 -0.03 -0.04 1.87 1.88 1s4zA20 LYS 139 HB3 0.01 0.02 0.05 -0.04 1.79 1.82 1s4zA20 LYS 139 HG2 0.01 -0.05 0.10 -0.04 1.46 1.48 1s4zA20 LYS 139 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 1s4zA20 LYS 139 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1s4zA20 LYS 139 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1s4zA20 LYS 139 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.92 1s4zA20 LYS 139 HE3 -0.02 0.03 -0.29 -0.04 2.99 2.66 1s4zA20 ASN 140 H 0.12 0.03 -0.01 -0.55 8.53 8.12 1s4zA20 ASN 140 HA 0.04 0.11 0.43 -0.75 4.76 4.59 1s4zA20 ASN 140 HB2 0.05 -0.06 0.11 -0.04 2.88 2.95 1s4zA20 ASN 140 HB3 0.02 0.05 0.00 -0.04 2.79 2.81 1s4zA20 ASN 140 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 1s4zA20 ASN 140 HD22 0.03 0.06 0.03 -0.04 7.74 7.81 1s4zA20 SER 141 H 0.09 0.10 -0.20 -0.55 8.46 7.90 1s4zA20 SER 141 HA 0.03 0.10 0.37 -0.75 4.49 4.24 1s4zA20 SER 141 HB2 -0.05 -0.07 -0.19 -0.04 3.95 3.60 1s4zA20 SER 141 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 1s4zA20 ASP 142 H 0.01 0.17 0.15 -0.55 8.40 8.18 1s4zA20 ASP 142 HA 0.02 0.10 0.37 -0.75 4.63 4.36 1s4zA20 ASP 142 HB2 -0.23 0.09 0.08 -0.04 2.71 2.61 1s4zA20 ASP 142 HB3 -0.08 0.04 0.20 -0.04 2.70 2.82 1s4zA20 GLU 143 H 0.09 -0.01 -0.04 -0.55 8.60 8.10 1s4zA20 GLU 143 HA 0.23 -0.30 0.49 -0.75 4.29 3.95 1s4zA20 GLU 143 HB2 0.04 -0.08 0.04 -0.04 2.09 2.06 1s4zA20 GLU 143 HB3 0.07 0.16 0.13 -0.04 1.99 2.31 1s4zA20 GLU 143 HG2 0.05 -0.06 0.11 -0.04 2.34 2.40 1s4zA20 GLU 143 HG3 0.05 0.04 -0.02 -0.04 2.34 2.36 1s4zA20 ALA 144 H 0.05 -0.37 0.36 -0.55 8.40 7.90 1s4zA20 ALA 144 HA -0.01 -0.00 0.12 -0.75 4.34 3.70 1s4zA20 ALA 144 HB3 0.03 0.04 -0.09 -0.04 1.41 1.35 1s4zA20 ASP 145 H 0.09 0.08 -0.06 -0.55 8.40 7.97 1s4zA20 ASP 145 HA 0.12 0.02 0.45 -0.75 4.63 4.46 1s4zA20 ASP 145 HB2 0.23 0.34 -0.13 -0.04 2.71 3.10 1s4zA20 ASP 145 HB3 0.49 -0.09 -0.08 -0.04 2.70 2.98 1s4zA20 LEU 146 H 0.09 0.14 0.10 -0.55 8.37 8.14 1s4zA20 LEU 146 HA 0.09 0.12 0.31 -0.75 4.35 4.12 1s4zA20 LEU 146 HB2 0.05 0.00 0.12 -0.04 1.64 1.77 1s4zA20 LEU 146 HB3 0.06 -0.02 -0.10 -0.04 1.64 1.54 1s4zA20 LEU 146 HG 0.03 0.08 0.01 -0.04 1.64 1.72 1s4zA20 LEU 146 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1s4zA20 LEU 146 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1s4zA20 VAL 147 H 0.13 0.19 -0.07 -0.55 8.24 7.94 1s4zA20 VAL 147 HA 0.15 0.20 0.76 -0.75 4.13 4.49 1s4zA20 VAL 147 HB 0.30 -0.01 0.08 -0.04 2.12 2.46 1s4zA20 VAL 147 HG13 0.25 0.00 -0.11 -0.04 0.97 1.08 1s4zA20 VAL 147 HG23 0.38 0.04 -0.29 -0.04 0.95 1.03 1s4zA20 PRO 148 HA 0.04 0.37 0.56 -0.51 4.44 4.89 1s4zA20 PRO 148 HB2 0.05 -0.18 0.12 -0.04 2.28 2.24 1s4zA20 PRO 148 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1s4zA20 PRO 148 HG2 0.05 0.08 0.10 -0.04 2.03 2.22 1s4zA20 PRO 148 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1s4zA20 PRO 148 HD2 0.10 0.10 0.20 -0.04 3.68 4.04 1s4zA20 PRO 148 HD3 0.09 0.24 0.12 -0.04 3.65 4.05 1s4zA20 ALA 149 H 0.02 0.65 0.23 -0.55 8.40 8.75 1s4zA20 ALA 149 HA 0.42 0.07 0.36 -0.75 4.34 4.43 1s4zA20 ALA 149 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 1s4zA20 LYS 150 H 0.06 0.07 -0.21 -0.55 8.42 7.79 1s4zA20 LYS 150 HA 0.04 0.09 0.36 -0.75 4.32 4.06 1s4zA20 LYS 150 HB2 0.03 -0.03 0.04 -0.04 1.87 1.86 1s4zA20 LYS 150 HB3 0.02 0.09 0.02 -0.04 1.79 1.87 1s4zA20 LYS 150 HG2 0.03 -0.13 0.09 -0.04 1.46 1.41 1s4zA20 LYS 150 HG3 0.02 0.07 0.04 -0.04 1.46 1.54 1s4zA20 LYS 150 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1s4zA20 LYS 150 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1s4zA20 LYS 150 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 1s4zA20 LYS 150 HE3 0.01 0.05 0.04 -0.04 2.99 3.04 1s4zA20 GLU 151 H 0.06 0.15 -0.32 -0.55 8.60 7.94 1s4zA20 GLU 151 HA -0.00 0.11 0.51 -0.75 4.29 4.15 1s4zA20 GLU 151 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1s4zA20 GLU 151 HB3 0.06 0.12 0.11 -0.04 1.99 2.24 1s4zA20 GLU 151 HG2 -0.05 -0.03 -0.22 -0.04 2.34 2.00 1s4zA20 GLU 151 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1s4zA20 ALA 152 H 0.10 0.59 -0.06 -0.55 8.40 8.49 1s4zA20 ALA 152 HA -0.10 0.01 0.33 -0.75 4.34 3.83 1s4zA20 ALA 152 HB3 0.16 0.02 -0.01 -0.04 1.41 1.53 1s4zA20 ASN 153 H 0.04 0.54 -0.38 -0.55 8.53 8.19 1s4zA20 ASN 153 HA -0.01 -0.04 0.31 -0.75 4.76 4.27 1s4zA20 ASN 153 HB2 0.00 0.19 0.08 -0.04 2.88 3.12 1s4zA20 ASN 153 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.72 1s4zA20 ASN 153 HD21 0.08 -0.08 -0.05 -0.04 7.03 6.94 1s4zA20 ASN 153 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 1s4zA20 VAL 154 H -0.05 0.30 -0.31 -0.55 8.24 7.63 1s4zA20 VAL 154 HA -0.05 0.12 0.76 -0.75 4.13 4.21 1s4zA20 VAL 154 HB -0.05 -0.00 0.05 -0.04 2.12 2.07 1s4zA20 VAL 154 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1s4zA20 VAL 154 HG23 -0.07 0.03 0.07 -0.04 0.95 0.94 1s4zA20 LYS 155 H -0.18 0.36 0.02 -0.55 8.42 8.06 1s4zA20 LYS 155 HA -0.32 0.05 0.40 -0.75 4.32 3.69 1s4zA20 LYS 155 HB2 -0.61 -0.06 0.10 -0.04 1.87 1.27 1s4zA20 LYS 155 HB3 -2.12 -0.03 0.00 -0.04 1.79 -0.40 1s4zA20 LYS 155 HG2 -0.30 0.37 -0.02 -0.04 1.46 1.47 1s4zA20 LYS 155 HG3 -0.64 -0.11 -0.11 -0.04 1.46 0.56 1s4zA20 LYS 155 HD2 -0.54 -0.01 0.03 -0.04 1.69 1.13 1s4zA20 LYS 155 HD3 -0.28 0.02 -0.00 -0.04 1.68 1.38 1s4zA20 LYS 155 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.85 1s4zA20 LYS 155 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.81 1s4zA20 CYS 156 H -0.15 0.49 -0.29 -0.55 8.50 8.01 1s4zA20 CYS 156 HA -0.02 0.14 0.43 -0.75 4.58 4.38 1s4zA20 CYS 156 HB2 0.03 -0.16 0.16 -0.04 2.97 2.96 1s4zA20 CYS 156 HB3 0.13 0.27 -0.03 -0.04 2.97 3.29 1s4zA20 PRO 157 HA -0.05 0.02 0.43 -0.51 4.44 4.33 1s4zA20 PRO 157 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 1s4zA20 PRO 157 HB3 -0.03 0.17 0.24 -0.04 2.02 2.36 1s4zA20 PRO 157 HG2 -0.02 -0.08 0.12 -0.04 2.03 2.01 1s4zA20 PRO 157 HG3 -0.03 0.13 0.19 -0.04 2.03 2.27 1s4zA20 PRO 157 HD2 -0.03 0.14 0.02 -0.04 3.68 3.77 1s4zA20 PRO 157 HD3 -0.06 0.26 -0.15 -0.04 3.65 3.66 1s4zA20 GLN 158 H -0.01 0.21 -0.19 -0.55 8.47 7.93 1s4zA20 GLN 158 HA -0.00 0.08 0.37 -0.75 4.36 4.05 1s4zA20 GLN 158 HB2 0.00 -0.00 0.02 -0.04 2.15 2.13 1s4zA20 GLN 158 HB3 0.00 0.04 0.02 -0.04 2.02 2.05 1s4zA20 GLN 158 HG2 -0.00 -0.01 0.07 -0.04 2.40 2.41 1s4zA20 GLN 158 HG3 0.00 0.06 0.03 -0.04 2.39 2.44 1s4zA20 GLN 158 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1s4zA20 GLN 158 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1s4zA20 VAL 159 H -0.01 0.16 -0.33 -0.55 8.24 7.51 1s4zA20 VAL 159 HA -0.01 0.11 0.49 -0.75 4.13 3.97 1s4zA20 VAL 159 HB -0.05 0.10 0.12 -0.04 2.12 2.25 1s4zA20 VAL 159 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1s4zA20 VAL 159 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 1s4zA20 VAL 160 H -0.08 0.57 0.02 -0.55 8.24 8.21 1s4zA20 VAL 160 HA -0.16 0.01 0.42 -0.75 4.13 3.65 1s4zA20 VAL 160 HB -0.36 -0.06 -0.01 -0.04 2.12 1.65 1s4zA20 VAL 160 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.47 1s4zA20 VAL 160 HG23 -0.06 0.03 0.05 -0.04 0.95 0.92 1s4zA20 ILE 161 H 0.01 0.70 -0.05 -0.55 8.25 8.36 1s4zA20 ILE 161 HA 0.06 -0.00 0.39 -0.75 4.18 3.87 1s4zA20 ILE 161 HB 0.01 0.10 0.10 -0.04 1.89 2.06 1s4zA20 ILE 161 HG12 -0.05 -0.06 0.04 -0.04 1.49 1.38 1s4zA20 ILE 161 HG13 -0.02 0.11 0.15 -0.04 1.21 1.41 1s4zA20 ILE 161 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1s4zA20 ILE 161 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 1s4zA20 SER 162 H 0.06 0.35 -0.37 -0.55 8.46 7.95 1s4zA20 SER 162 HA 0.06 0.01 0.45 -0.75 4.49 4.26 1s4zA20 SER 162 HB2 0.04 0.08 0.17 -0.04 3.95 4.19 1s4zA20 SER 162 HB3 0.05 0.11 0.18 -0.04 3.93 4.24 1s4zA20 PHE 163 H 0.19 0.44 -0.27 -0.55 8.34 8.15 1s4zA20 PHE 163 HA -0.04 0.02 0.40 -0.75 4.62 4.25 1s4zA20 PHE 163 HB2 -0.10 0.03 0.16 -0.04 3.15 3.20 1s4zA20 PHE 163 HB3 -0.11 0.16 0.17 -0.04 3.06 3.24 1s4zA20 PHE 163 HD2 -0.15 0.00 -0.00 -0.04 7.28 7.09 1s4zA20 PHE 163 HE2 -0.04 0.05 -0.11 -0.04 7.38 7.23 1s4zA20 PHE 163 HZ -0.04 -0.05 -0.22 -0.04 7.32 6.97 1s4zA20 TYR 164 H 0.32 0.40 -0.24 -0.55 8.29 8.22 1s4zA20 TYR 164 HA -0.20 0.03 0.40 -0.75 4.56 4.03 1s4zA20 TYR 164 HB2 -0.02 0.18 0.12 -0.04 3.06 3.29 1s4zA20 TYR 164 HB3 -0.06 -0.04 -0.02 -0.04 2.98 2.81 1s4zA20 TYR 164 HD2 0.03 0.23 0.03 -0.04 7.15 7.40 1s4zA20 TYR 164 HE2 0.15 -0.05 -0.06 -0.04 6.85 6.86 1s4zA20 GLU 165 H 0.09 0.33 -0.23 -0.55 8.60 8.24 1s4zA20 GLU 165 HA 0.02 -0.02 0.38 -0.75 4.29 3.91 1s4zA20 GLU 165 HB2 0.04 -0.00 0.15 -0.04 2.09 2.23 1s4zA20 GLU 165 HB3 0.04 0.17 0.20 -0.04 1.99 2.37 1s4zA20 GLU 165 HG2 0.06 0.04 -0.21 -0.04 2.34 2.19 1s4zA20 GLU 165 HG3 0.05 -0.05 0.03 -0.04 2.34 2.34 1s4zA20 GLU 166 H -0.01 0.40 -0.14 -0.55 8.60 8.31 1s4zA20 GLU 166 HA 0.02 0.06 0.48 -0.75 4.29 4.10 1s4zA20 GLU 166 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.06 1s4zA20 GLU 166 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1s4zA20 GLU 166 HG2 -0.05 0.15 0.19 -0.04 2.34 2.59 1s4zA20 GLU 166 HG3 -0.15 0.02 0.03 -0.04 2.34 2.20 1s4zA20 ARG 167 H -0.18 0.30 -0.15 -0.55 8.46 7.88 1s4zA20 ARG 167 HA -0.11 0.03 0.41 -0.75 4.34 3.92 1s4zA20 ARG 167 HB2 -0.32 0.02 0.07 -0.04 1.90 1.64 1s4zA20 ARG 167 HB3 -0.23 -0.08 0.06 -0.04 1.80 1.51 1s4zA20 ARG 167 HG2 -0.66 0.26 0.13 -0.04 1.67 1.36 1s4zA20 ARG 167 HG3 -0.94 -0.13 -0.03 -0.04 1.67 0.53 1s4zA20 ARG 167 HD2 -0.21 -0.04 -0.00 -0.04 3.22 2.93 1s4zA20 ARG 167 HD3 -0.17 0.04 -0.06 -0.04 3.22 2.99 1s4zA20 LEU 168 H -0.03 0.20 -0.67 -0.55 8.37 7.33 1s4zA20 LEU 168 HA -0.03 -0.16 0.36 -0.75 4.35 3.77 1s4zA20 LEU 168 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 1s4zA20 LEU 168 HB3 0.12 0.16 0.08 -0.04 1.64 1.96 1s4zA20 LEU 168 HG -0.35 -0.09 -0.08 -0.04 1.64 1.08 1s4zA20 LEU 168 HD13 -0.36 -0.03 0.06 -0.04 0.93 0.56 1s4zA20 LEU 168 HD23 -0.38 -0.00 -0.01 -0.04 0.89 0.46 1s4zA20 THR 169 H 0.05 -0.17 0.26 -0.55 8.28 7.87 1s4zA20 THR 169 HA 0.25 0.21 0.80 -0.75 4.39 4.89 1s4zA20 THR 169 HB 0.08 0.16 -0.07 -0.04 4.32 4.44 1s4zA20 THR 169 HG23 0.09 0.04 -0.06 -0.04 1.22 1.25 1s4zA20 TRP 170 H 0.06 -0.20 0.20 -0.55 7.97 7.49 1s4zA20 TRP 170 HA 0.05 -0.01 0.32 -0.75 4.62 4.23 1s4zA20 TRP 170 HB2 0.04 0.34 0.15 -0.04 3.23 3.71 1s4zA20 TRP 170 HB3 0.05 -0.14 0.14 -0.04 3.23 3.24 1s4zA20 TRP 170 HD1 0.01 -0.05 -0.65 -0.04 7.22 6.49 1s4zA20 TRP 170 HE1 0.00 0.09 -0.13 -0.04 10.20 10.13 1s4zA20 TRP 170 HE3 0.02 -0.04 -0.02 -0.04 7.59 7.50 1s4zA20 TRP 170 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 1s4zA20 TRP 170 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.04 1s4zA20 TRP 170 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1s4zA20 HIS 171 H 0.44 0.07 0.02 -0.55 8.41 8.39 1s4zA20 HIS 171 HA 0.11 0.18 0.57 -0.75 4.63 4.73 1s4zA20 HIS 171 HB2 0.10 0.07 -0.22 -0.04 3.26 3.16 1s4zA20 HIS 171 HB3 0.13 -0.16 0.13 -0.04 3.20 3.26 1s4zA20 HIS 171 HD2 0.06 0.05 0.06 -0.04 6.97 7.10 1s4zA20 HIS 171 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1s4zA20 SER 172 H 0.25 0.20 0.10 -0.55 8.46 8.45 1s4zA20 SER 172 HA 0.03 0.10 0.66 -0.75 4.49 4.52 1s4zA20 SER 172 HB2 -0.20 -0.05 -0.03 -0.04 3.95 3.63 1s4zA20 SER 172 HB3 -0.06 0.07 -0.04 -0.04 3.93 3.87 1s4zA20 TYR 173 H 0.16 0.16 0.09 -0.55 8.29 8.15 1s4zA20 TYR 173 HA 0.06 0.09 0.54 -0.75 4.56 4.50 1s4zA20 TYR 173 HB2 0.02 -0.00 0.09 -0.04 3.06 3.13 1s4zA20 TYR 173 HB3 -0.00 0.04 0.10 -0.04 2.98 3.08 1s4zA20 TYR 173 HD2 0.03 0.04 0.00 -0.04 7.15 7.18 1s4zA20 TYR 173 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1s4zA20 PRO 174 HA -0.11 0.12 0.33 -0.51 4.44 4.27 1s4zA20 PRO 174 HB2 -0.25 -0.15 0.13 -0.04 2.28 1.97 1s4zA20 PRO 174 HB3 -0.10 0.05 0.08 -0.04 2.02 2.02 1s4zA20 PRO 174 HG2 -0.05 0.02 0.12 -0.04 2.03 2.08 1s4zA20 PRO 174 HG3 -0.01 0.10 0.13 -0.04 2.03 2.22 1s4zA20 PRO 174 HD2 -0.20 0.03 0.23 -0.04 3.68 3.71 1s4zA20 PRO 174 HD3 0.10 0.28 0.36 -0.04 3.65 4.36 1s4zA20 SER 175 H -0.96 0.08 -0.05 -0.55 8.46 6.98 1s4zA20 SER 175 HA -0.36 -0.02 0.27 -0.75 4.49 3.63 1s4zA20 SER 175 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 1s4zA20 SER 175 HB3 -0.22 -0.06 -0.11 -0.04 3.93 3.50 1s4zA20 ASP 176 H -0.16 -0.05 -0.29 -0.55 8.40 7.35 1s4zA20 ASP 176 HA -0.05 0.12 0.27 -0.75 4.63 4.21 1s4zA20 ASP 176 HB2 -0.06 0.27 -0.17 -0.04 2.71 2.71 1s4zA20 ASP 176 HB3 -0.06 -0.02 -0.15 -0.04 2.70 2.43