============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 1 1.000 40.471 31.111 19.232 -99.200 -91.000 TYR 2 0.840 36.553 31.407 17.110 -99.200 -91.000 TRP 4 1.040 32.075 29.080 19.883 -99.200 -91.000 TRP6 4 1.020 32.533 26.834 20.448 -99.200 -91.000 TYR 10 0.840 15.581 12.475 37.382 -99.200 -91.000 TYR 13 0.840 9.562 3.279 42.584 -99.200 -91.000 PHE 22 1.000 4.936 10.769 27.668 -99.200 -91.000 HIS 23 0.900 0.771 3.337 28.533 -99.200 -91.000 HIS 26 0.900 1.469 11.391 25.626 -99.200 -91.000 TYR 27 0.840 0.665 17.995 27.032 -99.200 -91.000 HIS 38 0.900 4.734 16.205 48.124 -99.200 -91.000 TRP 50 1.040 11.458 12.006 33.241 -99.200 -91.000 TRP6 50 1.020 9.615 10.920 32.221 -99.200 -91.000 PHE 51 1.000 5.185 13.519 33.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8iA1 PHE 88 HA -0.13 -0.03 0.20 -0.75 4.62 3.90 1b8iA1 PHE 88 HB2 -0.30 -0.02 -0.09 -0.04 3.15 2.70 1b8iA1 PHE 88 HB3 -0.18 -0.01 0.04 -0.04 3.06 2.87 1b8iA1 PHE 88 HD2 -0.24 0.04 0.07 -0.04 7.28 7.12 1b8iA1 PHE 88 HE2 -0.06 0.01 0.02 -0.04 7.38 7.31 1b8iA1 PHE 88 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1b8iA1 TYR 89 H -0.28 0.06 0.08 -0.55 8.29 7.59 1b8iA1 TYR 89 HA -0.06 0.04 0.39 -0.75 4.56 4.17 1b8iA1 TYR 89 HB2 -0.33 -0.00 0.04 -0.04 3.06 2.72 1b8iA1 TYR 89 HB3 0.11 -0.07 0.03 -0.04 2.98 3.01 1b8iA1 TYR 89 HD2 -0.03 0.02 0.04 -0.04 7.15 7.14 1b8iA1 TYR 89 HE2 -0.18 0.00 0.01 -0.04 6.85 6.63 1b8iA1 PRO 90 HA -0.01 0.20 0.45 -0.51 4.44 4.57 1b8iA1 PRO 90 HB2 0.09 0.03 0.01 -0.04 2.28 2.37 1b8iA1 PRO 90 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 1b8iA1 PRO 90 HG2 0.22 -0.13 0.16 -0.04 2.03 2.24 1b8iA1 PRO 90 HG3 0.12 0.07 0.11 -0.04 2.03 2.29 1b8iA1 PRO 90 HD2 0.31 0.04 0.23 -0.04 3.68 4.23 1b8iA1 PRO 90 HD3 0.14 0.19 0.21 -0.04 3.65 4.15 1b8iA1 TRP 91 H 0.31 0.11 0.00 -0.55 7.97 7.84 1b8iA1 TRP 91 HA 0.02 0.04 0.26 -0.75 4.62 4.18 1b8iA1 TRP 91 HB2 -0.00 0.01 0.07 -0.04 3.23 3.27 1b8iA1 TRP 91 HB3 -0.01 -0.02 0.09 -0.04 3.23 3.26 1b8iA1 TRP 91 HD1 -0.06 -0.02 -0.02 -0.04 7.22 7.07 1b8iA1 TRP 91 HE1 -0.32 -0.01 -0.04 -0.04 10.20 9.79 1b8iA1 TRP 91 HE3 0.01 -0.01 -0.16 -0.04 7.59 7.39 1b8iA1 TRP 91 HZ2 0.04 -0.00 -0.05 -0.04 7.44 7.39 1b8iA1 TRP 91 HZ3 0.02 -0.01 -0.05 -0.04 7.13 7.06 1b8iA1 TRP 91 HH2 0.04 0.00 -0.04 -0.04 7.19 7.15 1b8iA1 MET 92 H -0.78 0.11 -1.32 -0.55 8.47 5.94 1b8iA1 MET 92 HA -0.91 -0.02 0.55 -0.75 4.52 3.39 1b8iA1 MET 92 HB2 -0.59 0.35 0.03 -0.04 2.15 1.90 1b8iA1 MET 92 HB3 -0.38 -0.00 0.02 -0.04 2.03 1.62 1b8iA1 MET 92 HG2 -0.84 -0.02 -0.02 -0.04 2.63 1.72 1b8iA1 MET 92 HG3 -2.63 -0.10 -0.11 -0.04 2.56 -0.32 1b8iA1 MET 92 HE3 0.20 0.03 0.04 -0.04 2.10 2.33 1b8iA1 ALA 93 H -0.11 0.19 0.13 -0.55 8.40 8.07 1b8iA1 ALA 93 HA -0.02 -0.00 0.19 -0.75 4.34 3.75 1b8iA1 ALA 93 HB3 -0.06 0.02 -0.05 -0.04 1.41 1.28 1b8iA1 ARG 105 HA 0.04 -0.11 0.21 -0.75 4.34 3.73 1b8iA1 ARG 105 HB2 0.00 -0.01 -0.00 -0.04 1.90 1.85 1b8iA1 ARG 105 HB3 0.01 -0.01 0.04 -0.04 1.80 1.79 1b8iA1 ARG 105 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 1b8iA1 ARG 105 HG3 0.00 -0.01 -0.47 -0.04 1.67 1.15 1b8iA1 ARG 105 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 1b8iA1 ARG 105 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 1b8iA1 GLN 106 H 0.08 0.09 0.10 -0.55 8.47 8.20 1b8iA1 GLN 106 HA 0.06 0.17 0.84 -0.75 4.36 4.68 1b8iA1 GLN 106 HB2 0.10 0.04 0.05 -0.04 2.15 2.29 1b8iA1 GLN 106 HB3 0.09 -0.01 0.02 -0.04 2.02 2.08 1b8iA1 GLN 106 HG2 0.24 -0.06 0.06 -0.04 2.40 2.60 1b8iA1 GLN 106 HG3 0.33 0.01 -0.43 -0.04 2.39 2.26 1b8iA1 GLN 106 HE21 -0.03 0.04 0.00 -0.04 6.97 6.95 1b8iA1 GLN 106 HE22 0.04 -0.04 -0.11 -0.04 7.69 7.54 1b8iA1 THR 107 H 0.07 0.16 0.15 -0.55 8.28 8.11 1b8iA1 THR 107 HA -0.01 0.12 0.79 -0.75 4.39 4.53 1b8iA1 THR 107 HB 0.02 0.02 0.09 -0.04 4.32 4.40 1b8iA1 THR 107 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1b8iA1 TYR 108 H 0.09 0.12 0.15 -0.55 8.29 8.09 1b8iA1 TYR 108 HA 0.03 0.10 0.52 -0.75 4.56 4.45 1b8iA1 TYR 108 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 1b8iA1 TYR 108 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.92 1b8iA1 TYR 108 HD2 0.01 -0.03 -0.25 -0.04 7.15 6.84 1b8iA1 TYR 108 HE2 0.12 0.02 -0.04 -0.04 6.85 6.90 1b8iA1 THR 109 H 0.08 0.11 0.18 -0.55 8.28 8.10 1b8iA1 THR 109 HA 0.08 0.22 0.51 -0.75 4.39 4.45 1b8iA1 THR 109 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 1b8iA1 THR 109 HG23 0.04 0.06 0.10 -0.04 1.22 1.37 1b8iA1 ARG 110 H 0.06 0.21 0.19 -0.55 8.46 8.37 1b8iA1 ARG 110 HA 0.04 0.13 0.40 -0.75 4.34 4.16 1b8iA1 TYR 111 H 0.15 0.07 -0.14 -0.55 8.29 7.82 1b8iA1 TYR 111 HA -0.02 0.14 0.51 -0.75 4.56 4.43 1b8iA1 TYR 111 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 1b8iA1 TYR 111 HB3 -0.02 -0.02 0.07 -0.04 2.98 2.96 1b8iA1 TYR 111 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.02 1b8iA1 TYR 111 HE2 -0.02 0.09 -0.01 -0.04 6.85 6.86 1b8iA1 GLN 112 H 0.04 0.03 -0.24 -0.55 8.47 7.75 1b8iA1 GLN 112 HA -0.25 0.13 0.42 -0.75 4.36 3.90 1b8iA1 GLN 112 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.21 1b8iA1 GLN 112 HB3 -0.16 0.03 -0.04 -0.04 2.02 1.82 1b8iA1 GLN 112 HG2 -0.11 0.10 0.07 -0.04 2.40 2.43 1b8iA1 GLN 112 HG3 0.03 -0.07 0.07 -0.04 2.39 2.37 1b8iA1 GLN 112 HE21 -0.22 -0.02 -0.01 -0.04 6.97 6.68 1b8iA1 GLN 112 HE22 -0.14 0.69 0.08 -0.04 7.69 8.28 1b8iA1 THR 113 H -0.04 0.50 -0.17 -0.55 8.28 8.02 1b8iA1 THR 113 HA -0.18 0.05 0.38 -0.75 4.39 3.88 1b8iA1 THR 113 HB 0.02 0.07 0.08 -0.04 4.32 4.44 1b8iA1 THR 113 HG23 0.12 0.00 -0.14 -0.04 1.22 1.16 1b8iA1 LEU 114 H -0.10 0.41 -0.19 -0.55 8.37 7.95 1b8iA1 LEU 114 HA -0.06 0.03 0.38 -0.75 4.35 3.94 1b8iA1 LEU 114 HB2 -0.11 0.13 0.23 -0.04 1.64 1.85 1b8iA1 LEU 114 HB3 -0.11 0.00 -0.05 -0.04 1.64 1.44 1b8iA1 LEU 114 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 1b8iA1 LEU 114 HD13 0.00 0.05 0.06 -0.04 0.93 0.99 1b8iA1 LEU 114 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1b8iA1 GLU 115 H -0.36 0.48 -0.27 -0.55 8.60 7.90 1b8iA1 GLU 115 HA -0.20 0.00 0.42 -0.75 4.29 3.76 1b8iA1 GLU 115 HB2 -0.41 0.13 0.15 -0.04 2.09 1.91 1b8iA1 GLU 115 HB3 -0.25 -0.05 -0.02 -0.04 1.99 1.62 1b8iA1 GLU 115 HG2 -1.27 0.24 0.09 -0.04 2.34 1.36 1b8iA1 GLU 115 HG3 -0.67 -0.01 -0.01 -0.04 2.34 1.61 1b8iA1 LEU 116 H -0.41 0.49 -0.19 -0.55 8.37 7.72 1b8iA1 LEU 116 HA -0.36 -0.01 0.46 -0.75 4.35 3.69 1b8iA1 LEU 116 HB2 -1.29 0.09 0.17 -0.04 1.64 0.57 1b8iA1 LEU 116 HB3 -2.96 -0.04 -0.02 -0.04 1.64 -1.41 1b8iA1 LEU 116 HG -0.54 0.10 0.03 -0.04 1.64 1.19 1b8iA1 LEU 116 HD13 -1.12 -0.04 -0.13 -0.04 0.93 -0.40 1b8iA1 LEU 116 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.42 1b8iA1 GLU 117 H -0.21 0.79 -0.02 -0.55 8.60 8.61 1b8iA1 GLU 117 HA 0.25 0.01 0.34 -0.75 4.29 4.13 1b8iA1 GLU 117 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 1b8iA1 GLU 117 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.98 1b8iA1 GLU 117 HG2 0.11 0.17 -0.00 -0.04 2.34 2.58 1b8iA1 GLU 117 HG3 0.07 -0.06 -0.06 -0.04 2.34 2.25 1b8iA1 LYS 118 H -0.02 0.67 -0.12 -0.55 8.42 8.40 1b8iA1 LYS 118 HA 0.07 -0.00 0.36 -0.75 4.32 3.99 1b8iA1 LYS 118 HB2 -0.03 0.21 0.21 -0.04 1.87 2.21 1b8iA1 LYS 118 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1b8iA1 LYS 118 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1b8iA1 LYS 118 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1b8iA1 LYS 118 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1b8iA1 LYS 118 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1b8iA1 LYS 118 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1b8iA1 LYS 118 HE3 -0.04 0.04 0.02 -0.04 2.99 2.96 1b8iA1 GLU 119 H 0.06 0.51 -0.08 -0.55 8.60 8.54 1b8iA1 GLU 119 HA 0.15 -0.06 0.37 -0.75 4.29 3.99 1b8iA1 GLU 119 HB2 0.11 -0.01 0.14 -0.04 2.09 2.29 1b8iA1 GLU 119 HB3 0.27 0.13 0.17 -0.04 1.99 2.52 1b8iA1 GLU 119 HG2 0.21 -0.08 -0.05 -0.04 2.34 2.37 1b8iA1 GLU 119 HG3 0.42 0.11 -0.27 -0.04 2.34 2.56 1b8iA1 PHE 120 H 0.34 0.64 -0.16 -0.55 8.34 8.61 1b8iA1 PHE 120 HA 0.44 0.22 0.37 -0.75 4.62 4.90 1b8iA1 PHE 120 HB2 0.03 -0.04 0.07 -0.04 3.15 3.16 1b8iA1 PHE 120 HB3 0.14 0.12 0.08 -0.04 3.06 3.36 1b8iA1 PHE 120 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 1b8iA1 PHE 120 HE2 -0.27 0.01 -0.04 -0.04 7.38 7.04 1b8iA1 PHE 120 HZ -0.64 -0.03 -0.07 -0.04 7.32 6.54 1b8iA1 HIS 121 H 0.36 0.54 -0.29 -0.55 8.41 8.47 1b8iA1 HIS 121 HA 0.14 -0.04 0.34 -0.75 4.63 4.32 1b8iA1 HIS 121 HB2 0.15 -0.05 0.09 -0.04 3.26 3.41 1b8iA1 HIS 121 HB3 0.10 0.26 0.21 -0.04 3.20 3.73 1b8iA1 HIS 121 HD2 0.04 -0.01 -0.20 -0.04 6.97 6.75 1b8iA1 HIS 121 HE1 0.05 -0.04 0.00 -0.04 7.75 7.71 1b8iA1 THR 122 H 0.16 0.40 -0.24 -0.55 8.28 8.06 1b8iA1 THR 122 HA -0.03 0.03 0.65 -0.75 4.39 4.29 1b8iA1 THR 122 HB 0.06 -0.10 0.08 -0.04 4.32 4.31 1b8iA1 THR 122 HG23 0.13 0.02 0.04 -0.04 1.22 1.37 1b8iA1 ASN 123 H 0.10 0.72 0.12 -0.55 8.53 8.92 1b8iA1 ASN 123 HA -0.06 0.08 0.78 -0.75 4.76 4.80 1b8iA1 ASN 123 HB2 0.07 0.06 0.02 -0.04 2.88 2.99 1b8iA1 ASN 123 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 1b8iA1 ASN 123 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 1b8iA1 ASN 123 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.66 1b8iA1 HIS 124 H -0.01 0.09 0.14 -0.55 8.41 8.08 1b8iA1 HIS 124 HA -0.59 0.18 0.54 -0.75 4.63 4.00 1b8iA1 HIS 124 HB2 0.08 -0.07 0.10 -0.04 3.26 3.33 1b8iA1 HIS 124 HB3 -0.26 -0.03 0.03 -0.04 3.20 2.90 1b8iA1 HIS 124 HD2 0.00 -0.04 -0.00 -0.04 6.97 6.88 1b8iA1 HIS 124 HE1 -0.33 0.04 -0.07 -0.04 7.75 7.34 1b8iA1 TYR 125 H 0.29 0.07 -0.08 -0.55 8.29 8.02 1b8iA1 TYR 125 HA 0.12 0.20 0.90 -0.75 4.56 5.02 1b8iA1 TYR 125 HB2 0.02 -0.03 0.02 -0.04 3.06 3.03 1b8iA1 TYR 125 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.91 1b8iA1 TYR 125 HD2 0.07 -0.06 -0.06 -0.04 7.15 7.06 1b8iA1 TYR 125 HE2 0.09 0.01 -0.04 -0.04 6.85 6.86 1b8iA1 LEU 126 H -0.04 0.21 0.08 -0.55 8.37 8.07 1b8iA1 LEU 126 HA -0.09 0.17 0.93 -0.75 4.35 4.61 1b8iA1 LEU 126 HB2 -0.70 0.05 -0.05 -0.04 1.64 0.90 1b8iA1 LEU 126 HB3 -0.27 -0.03 -0.14 -0.04 1.64 1.15 1b8iA1 LEU 126 HG -0.19 -0.10 -0.08 -0.04 1.64 1.22 1b8iA1 LEU 126 HD13 -0.37 0.06 -0.24 -0.04 0.93 0.34 1b8iA1 LEU 126 HD23 -0.53 -0.01 -0.18 -0.04 0.89 0.14 1b8iA1 THR 127 H -0.04 0.15 0.13 -0.55 8.28 7.98 1b8iA1 THR 127 HA -0.01 0.19 0.51 -0.75 4.39 4.33 1b8iA1 THR 127 HB -0.02 -0.27 0.04 -0.04 4.32 4.03 1b8iA1 THR 127 HG23 -0.01 0.03 0.09 -0.04 1.22 1.29 1b8iA1 ARG 128 H -0.01 0.23 0.19 -0.55 8.46 8.31 1b8iA1 ARG 128 HA -0.02 0.12 0.38 -0.75 4.34 4.06 1b8iA1 ARG 128 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 1b8iA1 ARG 128 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 1b8iA1 ARG 128 HG2 -0.01 0.02 -0.14 -0.04 1.67 1.50 1b8iA1 ARG 128 HG3 -0.01 0.00 0.08 -0.04 1.67 1.69 1b8iA1 ARG 128 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1b8iA1 ARG 128 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1b8iA1 ARG 129 H -0.02 0.08 -0.21 -0.55 8.46 7.75 1b8iA1 ARG 129 HA -0.01 0.14 0.52 -0.75 4.34 4.23 1b8iA1 ARG 129 HB2 -0.00 0.08 0.07 -0.04 1.90 2.00 1b8iA1 ARG 129 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.80 1b8iA1 ARG 129 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 1b8iA1 ARG 129 HG3 -0.01 0.03 -0.65 -0.04 1.67 1.01 1b8iA1 ARG 129 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1b8iA1 ARG 129 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1b8iA1 ARG 130 H -0.03 0.05 -0.22 -0.55 8.46 7.70 1b8iA1 ARG 130 HA -0.03 0.09 0.42 -0.75 4.34 4.07 1b8iA1 ARG 130 HB2 -0.04 -0.15 0.16 -0.04 1.90 1.83 1b8iA1 ARG 130 HB3 -0.09 0.09 -0.03 -0.04 1.80 1.73 1b8iA1 ARG 130 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 1b8iA1 ARG 130 HG3 -0.04 0.09 0.02 -0.04 1.67 1.71 1b8iA1 ARG 130 HD2 -0.03 -0.10 0.24 -0.04 3.22 3.29 1b8iA1 ARG 130 HD3 -0.01 0.02 0.05 -0.04 3.22 3.23 1b8iA1 ARG 131 H -0.07 0.45 -0.28 -0.55 8.46 8.01 1b8iA1 ARG 131 HA -0.09 0.08 0.43 -0.75 4.34 4.01 1b8iA1 ARG 131 HB2 -0.05 0.05 0.01 -0.04 1.90 1.86 1b8iA1 ARG 131 HB3 -0.05 -0.03 0.02 -0.04 1.80 1.70 1b8iA1 ARG 131 HG2 -0.18 -0.03 -0.16 -0.04 1.67 1.26 1b8iA1 ARG 131 HG3 -0.08 0.31 -0.26 -0.04 1.67 1.59 1b8iA1 ARG 131 HD2 -0.03 -0.05 -0.13 -0.04 3.22 2.97 1b8iA1 ARG 131 HD3 -0.08 0.09 -0.11 -0.04 3.22 3.08 1b8iA1 ILE 132 H -0.07 0.38 -0.24 -0.55 8.25 7.76 1b8iA1 ILE 132 HA -0.21 -0.03 0.44 -0.75 4.18 3.63 1b8iA1 ILE 132 HB -0.05 0.10 0.25 -0.04 1.89 2.15 1b8iA1 ILE 132 HG12 -0.05 -0.03 0.07 -0.04 1.49 1.45 1b8iA1 ILE 132 HG13 -0.06 -0.07 0.08 -0.04 1.21 1.12 1b8iA1 ILE 132 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 1b8iA1 ILE 132 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 1b8iA1 GLU 133 H -0.07 0.37 -0.35 -0.55 8.60 8.00 1b8iA1 GLU 133 HA 0.02 0.04 0.41 -0.75 4.29 4.01 1b8iA1 GLU 133 HB2 -0.02 0.11 0.21 -0.04 2.09 2.35 1b8iA1 GLU 133 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1b8iA1 GLU 133 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1b8iA1 GLU 133 HG3 -0.01 0.31 0.09 -0.04 2.34 2.69 1b8iA1 MET 134 H -0.05 0.62 0.05 -0.55 8.47 8.54 1b8iA1 MET 134 HA -0.02 0.02 0.30 -0.75 4.52 4.06 1b8iA1 MET 134 HB2 -0.05 0.00 0.07 -0.04 2.15 2.13 1b8iA1 MET 134 HB3 -0.04 -0.02 -0.05 -0.04 2.03 1.88 1b8iA1 MET 134 HG2 -0.02 -0.05 0.08 -0.04 2.63 2.59 1b8iA1 MET 134 HG3 -0.05 0.10 -0.00 -0.04 2.56 2.57 1b8iA1 MET 134 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 1b8iA1 ALA 135 H -0.13 0.54 -0.51 -0.55 8.40 7.75 1b8iA1 ALA 135 HA -0.07 -0.06 0.23 -0.75 4.34 3.68 1b8iA1 ALA 135 HB3 -0.18 0.06 -0.05 -0.04 1.41 1.20 1b8iA1 HIS 136 H -0.32 0.47 -0.02 -0.55 8.41 8.00 1b8iA1 HIS 136 HA -0.01 -0.02 0.43 -0.75 4.63 4.28 1b8iA1 HIS 136 HB2 -0.00 0.13 0.15 -0.04 3.26 3.50 1b8iA1 HIS 136 HB3 -0.00 -0.06 0.08 -0.04 3.20 3.18 1b8iA1 HIS 136 HD2 -0.00 -0.04 0.03 -0.04 6.97 6.91 1b8iA1 HIS 136 HE1 -0.00 -0.08 -0.01 -0.04 7.75 7.62 1b8iA1 ALA 137 H 0.04 0.43 -0.38 -0.55 8.40 7.94 1b8iA1 ALA 137 HA 0.06 0.00 0.39 -0.75 4.34 4.04 1b8iA1 ALA 137 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1b8iA1 LEU 138 H -0.00 0.46 -0.21 -0.55 8.37 8.07 1b8iA1 LEU 138 HA 0.07 0.21 1.01 -0.75 4.35 4.88 1b8iA1 LEU 138 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.46 1b8iA1 LEU 138 HB3 -0.06 -0.13 0.13 -0.04 1.64 1.53 1b8iA1 LEU 138 HG -0.04 0.02 -0.31 -0.04 1.64 1.26 1b8iA1 LEU 138 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 1b8iA1 LEU 138 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.63 1b8iA1 SER 139 H 0.02 0.35 -0.04 -0.55 8.46 8.25 1b8iA1 SER 139 HA 0.01 0.02 0.35 -0.75 4.49 4.11 1b8iA1 SER 139 HB2 -0.02 0.14 -0.01 -0.04 3.95 4.02 1b8iA1 SER 139 HB3 -0.01 -0.07 0.21 -0.04 3.93 4.02 1b8iA1 LEU 140 H -0.05 0.42 -0.02 -0.55 8.37 8.18 1b8iA1 LEU 140 HA -0.09 0.14 0.75 -0.75 4.35 4.40 1b8iA1 LEU 140 HB2 -0.12 0.02 -0.09 -0.04 1.64 1.41 1b8iA1 LEU 140 HB3 -0.12 -0.13 0.04 -0.04 1.64 1.38 1b8iA1 LEU 140 HG -0.26 0.24 -0.31 -0.04 1.64 1.27 1b8iA1 LEU 140 HD13 -0.44 -0.03 -0.10 -0.04 0.93 0.32 1b8iA1 LEU 140 HD23 -0.54 -0.01 0.03 -0.04 0.89 0.34 1b8iA1 THR 141 H -0.01 0.07 0.12 -0.55 8.28 7.91 1b8iA1 THR 141 HA -0.01 0.30 0.75 -0.75 4.39 4.68 1b8iA1 THR 141 HB 0.02 -0.07 0.20 -0.04 4.32 4.43 1b8iA1 THR 141 HG23 0.02 0.06 -0.00 -0.04 1.22 1.26 1b8iA1 GLU 142 H -0.01 0.22 0.17 -0.55 8.60 8.44 1b8iA1 GLU 142 HA -0.03 0.20 0.39 -0.75 4.29 4.10 1b8iA1 GLU 142 HB2 -0.04 0.07 0.11 -0.04 2.09 2.20 1b8iA1 GLU 142 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1b8iA1 GLU 142 HG2 -0.04 -0.03 -0.11 -0.04 2.34 2.12 1b8iA1 GLU 142 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.32 1b8iA1 ARG 143 H 0.03 0.08 -0.06 -0.55 8.46 7.96 1b8iA1 ARG 143 HA 0.05 0.12 0.41 -0.75 4.34 4.16 1b8iA1 ARG 143 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 1b8iA1 ARG 143 HB3 0.05 0.03 -0.00 -0.04 1.80 1.84 1b8iA1 ARG 143 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 1b8iA1 ARG 143 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 1b8iA1 ARG 143 HD2 0.03 0.03 -0.00 -0.04 3.22 3.24 1b8iA1 ARG 143 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 1b8iA1 GLN 144 H 0.06 -0.00 -0.31 -0.55 8.47 7.68 1b8iA1 GLN 144 HA 0.17 0.11 0.39 -0.75 4.36 4.28 1b8iA1 GLN 144 HB2 0.05 -0.06 0.11 -0.04 2.15 2.22 1b8iA1 GLN 144 HB3 0.16 0.10 -0.04 -0.04 2.02 2.19 1b8iA1 GLN 144 HG2 0.20 0.09 0.04 -0.04 2.40 2.68 1b8iA1 GLN 144 HG3 0.09 -0.07 0.04 -0.04 2.39 2.41 1b8iA1 GLN 144 HE21 0.05 0.08 0.03 -0.04 6.97 7.08 1b8iA1 GLN 144 HE22 0.24 0.04 0.02 -0.04 7.69 7.95 1b8iA1 ILE 145 H 0.09 0.36 -0.33 -0.55 8.25 7.82 1b8iA1 ILE 145 HA 0.26 0.07 0.39 -0.75 4.18 4.15 1b8iA1 ILE 145 HB 0.05 0.07 0.10 -0.04 1.89 2.06 1b8iA1 ILE 145 HG12 0.01 0.29 0.01 -0.04 1.49 1.76 1b8iA1 ILE 145 HG13 -0.03 0.03 -0.08 -0.04 1.21 1.09 1b8iA1 ILE 145 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 1b8iA1 ILE 145 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1b8iA1 LYS 146 H 0.11 0.49 -0.13 -0.55 8.42 8.33 1b8iA1 LYS 146 HA 0.11 0.03 0.37 -0.75 4.32 4.08 1b8iA1 LYS 146 HB2 0.06 0.06 0.15 -0.04 1.87 2.09 1b8iA1 LYS 146 HB3 0.09 0.09 0.21 -0.04 1.79 2.14 1b8iA1 LYS 146 HG2 0.08 0.00 -0.16 -0.04 1.46 1.34 1b8iA1 LYS 146 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 1b8iA1 LYS 146 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1b8iA1 LYS 146 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1b8iA1 LYS 146 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1b8iA1 LYS 146 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1b8iA1 ILE 147 H 0.14 0.62 -0.06 -0.55 8.25 8.40 1b8iA1 ILE 147 HA 0.08 0.00 0.41 -0.75 4.18 3.92 1b8iA1 ILE 147 HB 0.14 0.07 0.12 -0.04 1.89 2.17 1b8iA1 ILE 147 HG12 0.05 -0.02 0.04 -0.04 1.49 1.52 1b8iA1 ILE 147 HG13 0.08 -0.00 0.09 -0.04 1.21 1.34 1b8iA1 ILE 147 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 1b8iA1 ILE 147 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1b8iA1 TRP 148 H 0.39 0.50 -0.30 -0.55 7.97 8.01 1b8iA1 TRP 148 HA -0.02 0.00 0.44 -0.75 4.62 4.28 1b8iA1 TRP 148 HB2 0.18 0.09 0.15 -0.04 3.23 3.61 1b8iA1 TRP 148 HB3 0.17 0.09 0.13 -0.04 3.23 3.58 1b8iA1 TRP 148 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.16 1b8iA1 TRP 148 HE1 -0.09 -0.02 -0.02 -0.04 10.20 10.03 1b8iA1 TRP 148 HE3 -0.87 0.07 -0.37 -0.04 7.59 6.38 1b8iA1 TRP 148 HZ2 -0.19 0.00 -0.04 -0.04 7.44 7.17 1b8iA1 TRP 148 HZ3 -1.00 0.08 -0.11 -0.04 7.13 6.06 1b8iA1 TRP 148 HH2 -0.36 0.04 -0.22 -0.04 7.19 6.61 1b8iA1 PHE 149 H 0.57 0.55 -0.21 -0.55 8.34 8.70 1b8iA1 PHE 149 HA 0.08 0.05 0.54 -0.75 4.62 4.54 1b8iA1 PHE 149 HB2 0.17 0.14 0.20 -0.04 3.15 3.62 1b8iA1 PHE 149 HB3 0.10 0.01 0.05 -0.04 3.06 3.18 1b8iA1 PHE 149 HD2 0.33 0.26 0.01 -0.04 7.28 7.84 1b8iA1 PHE 149 HE2 0.17 0.11 -0.09 -0.04 7.38 7.53 1b8iA1 PHE 149 HZ 0.15 -0.04 -0.10 -0.04 7.32 7.29 1b8iA1 GLN 150 H 0.11 0.37 -0.09 -0.55 8.47 8.32 1b8iA1 GLN 150 HA -0.00 0.04 0.49 -0.75 4.36 4.14 1b8iA1 GLN 150 HB2 0.02 0.09 0.20 -0.04 2.15 2.43 1b8iA1 GLN 150 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.94 1b8iA1 GLN 150 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 1b8iA1 GLN 150 HG3 0.08 0.09 0.01 -0.04 2.39 2.53 1b8iA1 GLN 150 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1b8iA1 GLN 150 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 1b8iA1 ASN 151 H -0.19 0.51 -0.17 -0.55 8.53 8.14 1b8iA1 ASN 151 HA -0.20 0.04 0.48 -0.75 4.76 4.33 1b8iA1 ASN 151 HB2 -0.44 0.14 0.16 -0.04 2.88 2.69 1b8iA1 ASN 151 HB3 -0.35 -0.03 -0.01 -0.04 2.79 2.36 1b8iA1 ASN 151 HD21 -0.08 -0.07 -0.03 -0.04 7.03 6.81 1b8iA1 ASN 151 HD22 -0.17 -0.01 -0.04 -0.04 7.74 7.47 1b8iA1 ARG 152 H -0.67 0.49 -0.10 -0.55 8.46 7.62 1b8iA1 ARG 152 HA -0.78 0.04 0.47 -0.75 4.34 3.32 1b8iA1 ARG 152 HB2 -1.95 0.08 0.14 -0.04 1.90 0.13 1b8iA1 ARG 152 HB3 -1.00 0.10 0.14 -0.04 1.80 1.00 1b8iA1 ARG 152 HG2 -1.65 0.01 -0.03 -0.04 1.67 -0.04 1b8iA1 ARG 152 HG3 -2.36 0.00 -0.10 -0.04 1.67 -0.82 1b8iA1 ARG 152 HD2 -0.77 -0.04 0.12 -0.04 3.22 2.48 1b8iA1 ARG 152 HD3 -0.96 -0.02 0.01 -0.04 3.22 2.20 1b8iA1 ARG 153 H -0.26 0.42 -0.35 -0.55 8.46 7.72 1b8iA1 ARG 153 HA -0.06 0.06 0.52 -0.75 4.34 4.11 1b8iA1 ARG 153 HB2 -0.08 0.16 0.22 -0.04 1.90 2.15 1b8iA1 ARG 153 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.64 1b8iA1 ARG 153 HG2 -0.05 -0.07 0.06 -0.04 1.67 1.57 1b8iA1 ARG 153 HG3 0.07 0.14 0.10 -0.04 1.67 1.93 1b8iA1 ARG 153 HD2 -0.15 -0.05 0.02 -0.04 3.22 3.00 1b8iA1 ARG 153 HD3 -0.68 -0.09 -0.03 -0.04 3.22 2.38 1b8iA1 MET 154 H -0.16 0.41 -0.12 -0.55 8.47 8.05 1b8iA1 MET 154 HA -0.06 0.01 0.46 -0.75 4.52 4.17 1b8iA1 MET 154 HB2 -0.13 0.10 0.15 -0.04 2.15 2.22 1b8iA1 MET 154 HB3 -0.08 -0.04 0.07 -0.04 2.03 1.94 1b8iA1 MET 154 HG2 -0.07 0.26 0.14 -0.04 2.63 2.92 1b8iA1 MET 154 HG3 -0.06 -0.06 0.03 -0.04 2.56 2.43 1b8iA1 MET 154 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.91 1b8iA1 LYS 155 H -0.24 0.23 -0.63 -0.55 8.42 7.23 1b8iA1 LYS 155 HA -0.14 0.06 0.54 -0.75 4.32 4.02 1b8iA1 LYS 155 HB2 -0.29 0.06 0.10 -0.04 1.87 1.71 1b8iA1 LYS 155 HB3 -0.34 0.14 0.14 -0.04 1.79 1.69 1b8iA1 LYS 155 HG2 -0.15 0.03 -0.10 -0.04 1.46 1.19 1b8iA1 LYS 155 HG3 -0.17 -0.04 0.03 -0.04 1.46 1.24 1b8iA1 LYS 155 HD2 -0.27 -0.05 -0.02 -0.04 1.69 1.31 1b8iA1 LYS 155 HD3 -0.29 0.03 -0.03 -0.04 1.68 1.34 1b8iA1 LYS 155 HE2 -0.12 0.01 -0.05 -0.04 2.99 2.79 1b8iA1 LYS 155 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.82 1b8iA1 LEU 156 H -0.18 0.42 -0.09 -0.55 8.37 7.98 1b8iA1 LEU 156 HA -0.05 0.05 0.37 -0.75 4.35 3.97 1b8iA1 LEU 156 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 1b8iA1 LEU 156 HB3 -0.02 0.05 0.21 -0.04 1.64 1.84 1b8iA1 LEU 156 HG 0.06 -0.01 -0.32 -0.04 1.64 1.33 1b8iA1 LEU 156 HD13 0.07 -0.01 0.00 -0.04 0.93 0.96 1b8iA1 LEU 156 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1b8iA1 LYS 157 H -0.05 0.56 -0.20 -0.55 8.42 8.18 1b8iA1 LYS 157 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 1b8iA1 LYS 157 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 1b8iA1 LYS 157 HB3 -0.03 0.08 0.12 -0.04 1.79 1.92 1b8iA1 LYS 157 HG2 -0.02 0.04 -0.36 -0.04 1.46 1.08 1b8iA1 LYS 157 HG3 0.00 -0.07 -0.00 -0.04 1.46 1.35 1b8iA1 LYS 157 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1b8iA1 LYS 157 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1b8iA1 LYS 157 HE2 -0.03 0.03 0.02 -0.04 2.99 2.97 1b8iA1 LYS 157 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1b8iA1 LYS 158 H -0.05 0.28 -0.69 -0.55 8.42 7.41 1b8iA1 LYS 158 HA -0.03 -0.02 0.48 -0.75 4.32 4.00 1b8iA1 LYS 158 HB2 -0.07 0.17 0.23 -0.04 1.87 2.16 1b8iA1 LYS 158 HB3 -0.05 -0.04 0.28 -0.04 1.79 1.93 1b8iA1 LYS 158 HG2 -0.04 -0.05 0.07 -0.04 1.46 1.40 1b8iA1 LYS 158 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.41 1b8iA1 LYS 158 HD2 -0.05 -0.07 0.03 -0.04 1.69 1.56 1b8iA1 LYS 158 HD3 -0.07 0.05 0.05 -0.04 1.68 1.66 1b8iA1 LYS 158 HE2 -0.04 0.01 0.07 -0.04 2.99 2.99 1b8iA1 LYS 158 HE3 -0.05 -0.06 0.03 -0.04 2.99 2.87 1b8iA1 GLU 159 H -0.01 0.64 -0.55 -0.55 8.60 8.13 1b8iA1 GLU 159 HA -0.01 0.02 0.46 -0.75 4.29 4.00 1b8iA1 GLU 159 HB2 -0.00 0.48 -0.11 -0.04 2.09 2.42 1b8iA1 GLU 159 HB3 0.01 -0.13 0.19 -0.04 1.99 2.02 1b8iA1 GLU 159 HG2 -0.00 -0.12 0.06 -0.04 2.34 2.23 1b8iA1 GLU 159 HG3 -0.01 -0.00 0.18 -0.04 2.34 2.46 1b8iA1 ILE 160 H -0.01 0.23 0.10 -0.55 8.25 8.02 1b8iA1 ILE 160 HA 0.01 0.23 0.75 -0.75 4.18 4.41 1b8iA1 ILE 160 HB -0.00 0.09 0.18 -0.04 1.89 2.12 1b8iA1 ILE 160 HG12 0.01 -0.00 0.01 -0.04 1.49 1.48 1b8iA1 ILE 160 HG13 0.01 0.10 -0.06 -0.04 1.21 1.22 1b8iA1 ILE 160 HG23 0.00 -0.02 0.07 -0.04 0.93 0.94 1b8iA1 ILE 160 HD13 0.02 -0.02 0.04 -0.04 0.88 0.87