============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 11 0.900 11.324 -5.148 -3.142 -99.200 -91.000 PHE 13 1.000 7.672 -8.366 -4.438 -99.200 -91.000 TRP 24 1.040 -4.109 -8.635 9.823 -99.200 -91.000 TRP6 24 1.020 -5.918 -7.123 9.786 -99.200 -91.000 PHE 44 1.000 6.713 -2.583 1.292 -99.200 -91.000 HIS 47 0.900 -4.192 -6.221 0.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fnfX20 PRO 108 HA 0.01 -0.10 0.09 -0.51 4.44 3.92 2fnfX20 PRO 108 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2fnfX20 PRO 108 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 2fnfX20 PRO 108 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2fnfX20 PRO 108 HG3 0.01 -0.03 0.02 -0.04 2.03 1.99 2fnfX20 PRO 108 HD2 0.02 0.02 -0.03 -0.04 3.68 3.65 2fnfX20 PRO 108 HD3 0.01 -0.01 0.01 -0.04 3.65 3.62 2fnfX20 ARG 109 H 0.01 0.16 0.03 -0.55 8.46 8.11 2fnfX20 ARG 109 HA 0.01 0.11 0.33 -0.75 4.34 4.04 2fnfX20 ARG 109 HB2 0.01 0.04 0.02 -0.04 1.90 1.93 2fnfX20 ARG 109 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 2fnfX20 ARG 109 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2fnfX20 ARG 109 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.59 2fnfX20 ARG 109 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2fnfX20 ARG 109 HD3 0.01 0.00 0.01 -0.04 3.22 3.19 2fnfX20 VAL 110 H 0.01 0.04 -0.16 -0.55 8.24 7.57 2fnfX20 VAL 110 HA 0.00 0.14 0.56 -0.75 4.13 4.07 2fnfX20 VAL 110 HB 0.00 -0.05 0.06 -0.04 2.12 2.10 2fnfX20 VAL 110 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2fnfX20 VAL 110 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2fnfX20 LEU 111 H 0.00 -0.02 -0.26 -0.55 8.37 7.55 2fnfX20 LEU 111 HA -0.00 0.07 0.51 -0.75 4.35 4.17 2fnfX20 LEU 111 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 2fnfX20 LEU 111 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 2fnfX20 LEU 111 HG -0.00 0.10 0.06 -0.04 1.64 1.76 2fnfX20 LEU 111 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2fnfX20 LEU 111 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2fnfX20 ALA 112 H -0.00 0.55 -0.57 -0.55 8.40 7.83 2fnfX20 ALA 112 HA -0.00 0.14 0.40 -0.75 4.34 4.12 2fnfX20 ALA 112 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2fnfX20 GLU 113 H -0.01 -0.06 -0.62 -0.55 8.60 7.38 2fnfX20 GLU 113 HA -0.01 0.03 0.36 -0.75 4.29 3.91 2fnfX20 GLU 113 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 2fnfX20 GLU 113 HB3 -0.01 0.04 -0.10 -0.04 1.99 1.88 2fnfX20 GLU 113 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 2fnfX20 GLU 113 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 2fnfX20 ARG 114 H -0.02 0.08 0.10 -0.55 8.46 8.07 2fnfX20 ARG 114 HA -0.03 0.04 0.32 -0.75 4.34 3.92 2fnfX20 ARG 114 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 2fnfX20 ARG 114 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 2fnfX20 ARG 114 HG2 -0.01 -0.06 -0.51 -0.04 1.67 1.05 2fnfX20 ARG 114 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.61 2fnfX20 ARG 114 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2fnfX20 ARG 114 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 2fnfX20 GLY 115 H -0.03 0.01 -0.31 -0.55 8.43 7.55 2fnfX20 GLY 115 HA2 -0.02 0.05 0.44 -0.51 4.01 3.97 2fnfX20 GLY 115 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 2fnfX20 GLU 116 H -0.02 0.14 0.21 -0.55 8.60 8.39 2fnfX20 GLU 116 HA -0.03 0.08 0.42 -0.75 4.29 4.01 2fnfX20 GLU 116 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 2fnfX20 GLU 116 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 2fnfX20 GLU 116 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2fnfX20 GLU 116 HG3 -0.01 0.00 0.10 -0.04 2.34 2.39 2fnfX20 GLY 117 H -0.04 0.20 -0.42 -0.55 8.43 7.63 2fnfX20 GLY 117 HA2 -0.14 0.08 0.37 -0.51 4.01 3.81 2fnfX20 GLY 117 HA3 -0.03 0.06 0.23 -0.51 4.01 3.75 2fnfX20 HIS 118 H -0.22 0.16 0.07 -0.55 8.41 7.87 2fnfX20 HIS 118 HA -0.30 -0.08 0.39 -0.75 4.63 3.89 2fnfX20 HIS 118 HB2 -0.80 0.09 0.11 -0.04 3.26 2.63 2fnfX20 HIS 118 HB3 -1.54 -0.13 -0.01 -0.04 3.20 1.48 2fnfX20 HIS 118 HD2 0.05 0.06 0.03 -0.04 6.97 7.06 2fnfX20 HIS 118 HE1 -0.20 0.17 0.03 -0.04 7.75 7.71 2fnfX20 ARG 119 H -0.12 0.02 0.23 -0.55 8.46 8.03 2fnfX20 ARG 119 HA 0.01 0.19 0.45 -0.75 4.34 4.23 2fnfX20 ARG 119 HB2 0.01 0.07 0.04 -0.04 1.90 1.99 2fnfX20 ARG 119 HB3 -0.02 0.14 0.16 -0.04 1.80 2.03 2fnfX20 ARG 119 HG2 -0.06 -0.21 0.17 -0.04 1.67 1.53 2fnfX20 ARG 119 HG3 -0.01 -0.10 0.05 -0.04 1.67 1.56 2fnfX20 ARG 119 HD2 -0.00 0.08 0.03 -0.04 3.22 3.29 2fnfX20 ARG 119 HD3 -0.02 0.20 0.06 -0.04 3.22 3.41 2fnfX20 PHE 120 H -0.22 -0.14 -0.18 -0.55 8.34 7.25 2fnfX20 PHE 120 HA 0.02 -0.12 -0.36 -0.75 4.62 3.41 2fnfX20 PHE 120 HB2 0.04 0.26 -0.20 -0.04 3.15 3.21 2fnfX20 PHE 120 HB3 0.03 -0.07 0.00 -0.04 3.06 2.98 2fnfX20 PHE 120 HD2 0.04 0.07 -0.23 -0.04 7.28 7.13 2fnfX20 PHE 120 HE2 0.04 0.01 -0.01 -0.04 7.38 7.39 2fnfX20 PHE 120 HZ 0.01 0.07 0.02 -0.04 7.32 7.39 2fnfX20 VAL 121 H 0.07 0.20 -0.07 -0.55 8.24 7.89 2fnfX20 VAL 121 HA 0.07 0.11 0.57 -0.75 4.13 4.12 2fnfX20 VAL 121 HB 0.03 0.09 0.07 -0.04 2.12 2.27 2fnfX20 VAL 121 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 2fnfX20 VAL 121 HG23 0.03 -0.05 0.18 -0.04 0.95 1.07 2fnfX20 GLU 122 H 0.06 0.19 0.29 -0.55 8.60 8.59 2fnfX20 GLU 122 HA 0.05 0.09 0.59 -0.75 4.29 4.26 2fnfX20 GLU 122 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 2fnfX20 GLU 122 HB3 0.03 0.02 0.13 -0.04 1.99 2.12 2fnfX20 GLU 122 HG2 0.03 -0.03 0.09 -0.04 2.34 2.39 2fnfX20 GLU 122 HG3 0.02 -0.01 -0.23 -0.04 2.34 2.08 2fnfX20 LEU 123 H 0.02 0.51 0.35 -0.55 8.37 8.70 2fnfX20 LEU 123 HA 0.02 0.19 0.86 -0.75 4.35 4.66 2fnfX20 LEU 123 HB2 0.00 -0.06 0.13 -0.04 1.64 1.67 2fnfX20 LEU 123 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2fnfX20 LEU 123 HG 0.03 0.00 -0.10 -0.04 1.64 1.53 2fnfX20 LEU 123 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2fnfX20 LEU 123 HD23 0.03 0.04 -0.07 -0.04 0.89 0.85 2fnfX20 ALA 124 H 0.01 0.19 0.10 -0.55 8.40 8.15 2fnfX20 ALA 124 HA 0.00 0.15 0.53 -0.75 4.34 4.27 2fnfX20 ALA 124 HB3 0.00 0.02 0.17 -0.04 1.41 1.57 2fnfX20 LEU 125 H -0.01 0.34 -0.58 -0.55 8.37 7.58 2fnfX20 LEU 125 HA -0.02 0.17 0.35 -0.75 4.35 4.10 2fnfX20 LEU 125 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.49 2fnfX20 LEU 125 HB3 -0.05 0.21 0.01 -0.04 1.64 1.78 2fnfX20 LEU 125 HG -0.02 -0.17 -0.11 -0.04 1.64 1.30 2fnfX20 LEU 125 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 2fnfX20 LEU 125 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.75 2fnfX20 ARG 126 H -0.01 0.54 -0.40 -0.55 8.46 8.04 2fnfX20 ARG 126 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2fnfX20 ARG 126 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 2fnfX20 ARG 126 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 2fnfX20 ARG 126 HG2 -0.00 -0.04 -0.07 -0.04 1.67 1.52 2fnfX20 ARG 126 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 2fnfX20 ARG 126 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2fnfX20 ARG 126 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 2fnfX20 GLY 127 H -0.01 0.19 -0.11 -0.55 8.43 7.95 2fnfX20 GLY 127 HA2 -0.02 0.14 0.70 -0.51 4.01 4.32 2fnfX20 GLY 127 HA3 -0.01 -0.05 0.26 -0.51 4.01 3.69 2fnfX20 GLY 128 H -0.03 0.04 0.09 -0.55 8.43 8.00 2fnfX20 GLY 128 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.80 2fnfX20 GLY 128 HA3 -0.02 0.12 0.56 -0.51 4.01 4.17 2fnfX20 PRO 129 HA -0.20 0.11 0.38 -0.51 4.44 4.22 2fnfX20 PRO 129 HB2 -0.17 0.01 -0.11 -0.04 2.28 1.97 2fnfX20 PRO 129 HB3 -0.45 -0.03 0.10 -0.04 2.02 1.60 2fnfX20 PRO 129 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 2fnfX20 PRO 129 HG3 -0.10 0.02 0.03 -0.04 2.03 1.94 2fnfX20 PRO 129 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 2fnfX20 PRO 129 HD3 -0.02 0.05 0.19 -0.04 3.65 3.83 2fnfX20 GLY 130 H -0.54 0.41 0.28 -0.55 8.43 8.03 2fnfX20 GLY 130 HA2 -0.01 0.08 0.40 -0.51 4.01 3.96 2fnfX20 GLY 130 HA3 -0.11 0.12 0.27 -0.51 4.01 3.78 2fnfX20 TRP 131 H 0.19 0.23 0.11 -0.55 7.97 7.95 2fnfX20 TRP 131 HA -0.05 0.12 0.81 -0.75 4.62 4.74 2fnfX20 TRP 131 HB2 -0.02 0.01 0.00 -0.04 3.23 3.18 2fnfX20 TRP 131 HB3 -0.02 0.07 -0.25 -0.04 3.23 2.99 2fnfX20 TRP 131 HD1 -0.01 -0.00 -0.20 -0.04 7.22 6.97 2fnfX20 TRP 131 HE1 -0.00 0.03 -0.14 -0.04 10.20 10.05 2fnfX20 TRP 131 HE3 0.00 0.01 -0.51 -0.04 7.59 7.05 2fnfX20 TRP 131 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 2fnfX20 TRP 131 HZ3 0.01 0.08 0.10 -0.04 7.13 7.28 2fnfX20 TRP 131 HH2 0.01 0.01 0.01 -0.04 7.19 7.17 2fnfX20 CYS 132 H -0.02 0.71 0.11 -0.55 8.50 8.75 2fnfX20 CYS 132 HA -0.08 0.39 0.80 -0.75 4.58 4.93 2fnfX20 CYS 132 HB2 -0.82 0.03 0.14 -0.04 2.97 2.29 2fnfX20 CYS 132 HB3 0.01 0.08 0.30 -0.04 2.97 3.32 2fnfX20 ASP 133 H 0.07 0.53 0.30 -0.55 8.40 8.76 2fnfX20 ASP 133 HA 0.09 0.09 0.23 -0.75 4.63 4.28 2fnfX20 ASP 133 HB2 0.08 0.08 0.06 -0.04 2.71 2.89 2fnfX20 ASP 133 HB3 0.09 0.08 0.12 -0.04 2.70 2.95 2fnfX20 LEU 134 H -0.01 -0.01 -0.40 -0.55 8.37 7.41 2fnfX20 LEU 134 HA -0.11 0.13 0.35 -0.75 4.35 3.96 2fnfX20 LEU 134 HB2 -0.65 0.00 -0.03 -0.04 1.64 0.93 2fnfX20 LEU 134 HB3 -0.16 -0.17 -0.01 -0.04 1.64 1.24 2fnfX20 LEU 134 HG -0.12 0.02 -0.32 -0.04 1.64 1.19 2fnfX20 LEU 134 HD13 -0.29 0.03 -0.05 -0.04 0.93 0.57 2fnfX20 LEU 134 HD23 -0.30 -0.02 -0.10 -0.04 0.89 0.43 2fnfX20 CYS 135 H 0.03 -0.04 -0.17 -0.55 8.50 7.76 2fnfX20 CYS 135 HA 0.03 0.15 0.56 -0.75 4.58 4.57 2fnfX20 CYS 135 HB2 0.19 -0.01 0.19 -0.04 2.97 3.29 2fnfX20 CYS 135 HB3 0.14 -0.00 -0.00 -0.04 2.97 3.06 2fnfX20 GLY 136 H 0.12 0.78 0.01 -0.55 8.43 8.79 2fnfX20 GLY 136 HA2 0.12 0.01 0.22 -0.51 4.01 3.85 2fnfX20 GLY 136 HA3 0.09 0.15 0.53 -0.51 4.01 4.27 2fnfX20 ARG 137 H 0.21 -0.05 -0.46 -0.55 8.46 7.60 2fnfX20 ARG 137 HA 0.33 0.17 0.75 -0.75 4.34 4.84 2fnfX20 ARG 137 HB2 0.22 -0.10 0.00 -0.04 1.90 1.99 2fnfX20 ARG 137 HB3 0.13 0.04 0.01 -0.04 1.80 1.93 2fnfX20 ARG 137 HG2 0.12 0.02 -0.04 -0.04 1.67 1.72 2fnfX20 ARG 137 HG3 0.13 0.13 -0.28 -0.04 1.67 1.61 2fnfX20 ARG 137 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 2fnfX20 ARG 137 HD3 0.04 0.03 -0.02 -0.04 3.22 3.24 2fnfX20 GLU 138 H -0.14 0.17 0.15 -0.55 8.60 8.24 2fnfX20 GLU 138 HA -0.97 0.20 0.52 -0.75 4.29 3.29 2fnfX20 GLU 138 HB2 -0.26 -0.03 0.14 -0.04 2.09 1.90 2fnfX20 GLU 138 HB3 -0.46 0.04 -0.06 -0.04 1.99 1.47 2fnfX20 GLU 138 HG2 -0.53 0.03 0.04 -0.04 2.34 1.83 2fnfX20 GLU 138 HG3 -2.00 0.04 0.07 -0.04 2.34 0.41 2fnfX20 VAL 139 H -0.42 0.57 0.05 -0.55 8.24 7.89 2fnfX20 VAL 139 HA -0.20 0.02 0.78 -0.75 4.13 3.97 2fnfX20 VAL 139 HB -0.20 0.18 -0.17 -0.04 2.12 1.88 2fnfX20 VAL 139 HG13 -0.72 -0.02 -0.20 -0.04 0.97 -0.01 2fnfX20 VAL 139 HG23 -0.19 -0.01 -0.37 -0.04 0.95 0.34 2fnfX20 LEU 140 H -0.01 0.21 0.07 -0.55 8.37 8.09 2fnfX20 LEU 140 HA -0.10 0.18 0.47 -0.75 4.35 4.15 2fnfX20 LEU 140 HB2 -0.03 -0.07 0.06 -0.04 1.64 1.56 2fnfX20 LEU 140 HB3 -0.05 0.05 0.01 -0.04 1.64 1.61 2fnfX20 LEU 140 HG -0.08 0.02 -0.05 -0.04 1.64 1.49 2fnfX20 LEU 140 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2fnfX20 LEU 140 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.63 2fnfX20 ARG 141 H 0.01 -0.13 -0.12 -0.55 8.46 7.68 2fnfX20 ARG 141 HA -0.02 0.26 0.64 -0.75 4.34 4.48 2fnfX20 ARG 141 HB2 0.03 -0.11 0.04 -0.04 1.90 1.82 2fnfX20 ARG 141 HB3 -0.00 -0.08 0.17 -0.04 1.80 1.85 2fnfX20 ARG 141 HG2 -0.01 0.12 -0.05 -0.04 1.67 1.68 2fnfX20 ARG 141 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 2fnfX20 ARG 141 HD2 -0.01 0.03 0.03 -0.04 3.22 3.24 2fnfX20 ARG 141 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 2fnfX20 GLN 142 H -0.01 0.09 0.09 -0.55 8.47 8.09 2fnfX20 GLN 142 HA -0.02 0.11 0.36 -0.75 4.36 4.07 2fnfX20 GLN 142 HB2 -0.01 0.05 0.11 -0.04 2.15 2.26 2fnfX20 GLN 142 HB3 -0.02 -0.10 0.17 -0.04 2.02 2.04 2fnfX20 GLN 142 HG2 -0.01 -0.01 -0.37 -0.04 2.40 1.97 2fnfX20 GLN 142 HG3 -0.01 0.09 -0.01 -0.04 2.39 2.42 2fnfX20 GLN 142 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 2fnfX20 GLN 142 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2fnfX20 ALA 143 H -0.03 0.20 0.20 -0.55 8.40 8.23 2fnfX20 ALA 143 HA -0.04 0.18 0.65 -0.75 4.34 4.37 2fnfX20 ALA 143 HB3 -0.05 0.00 -0.12 -0.04 1.41 1.21 2fnfX20 LEU 144 H 0.01 0.66 0.16 -0.55 8.37 8.65 2fnfX20 LEU 144 HA 0.08 0.14 0.66 -0.75 4.35 4.47 2fnfX20 LEU 144 HB2 -0.07 0.00 0.08 -0.04 1.64 1.62 2fnfX20 LEU 144 HB3 0.09 0.01 -0.10 -0.04 1.64 1.61 2fnfX20 LEU 144 HG -0.00 0.00 -0.37 -0.04 1.64 1.23 2fnfX20 LEU 144 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.75 2fnfX20 LEU 144 HD23 -0.07 0.06 -0.02 -0.04 0.89 0.82 2fnfX20 ARG 145 H 0.12 0.52 -0.35 -0.55 8.46 8.20 2fnfX20 ARG 145 HA 0.14 0.30 0.86 -0.75 4.34 4.89 2fnfX20 ARG 145 HB2 0.07 -0.05 -0.14 -0.04 1.90 1.75 2fnfX20 ARG 145 HB3 0.06 0.26 0.14 -0.04 1.80 2.22 2fnfX20 ARG 145 HG2 0.03 -0.14 -0.46 -0.04 1.67 1.05 2fnfX20 ARG 145 HG3 0.06 -0.02 -0.43 -0.04 1.67 1.23 2fnfX20 ARG 145 HD2 0.03 0.04 -0.05 -0.04 3.22 3.20 2fnfX20 ARG 145 HD3 0.03 0.05 -0.12 -0.04 3.22 3.14 2fnfX20 CYS 146 H 0.04 0.55 0.11 -0.55 8.50 8.66 2fnfX20 CYS 146 HA -0.10 -0.09 0.81 -0.75 4.58 4.44 2fnfX20 CYS 146 HB2 -0.82 0.09 0.11 -0.04 2.97 2.31 2fnfX20 CYS 146 HB3 -0.41 0.09 0.28 -0.04 2.97 2.90 2fnfX20 ALA 147 H -0.02 0.50 0.15 -0.55 8.40 8.49 2fnfX20 ALA 147 HA -0.02 0.13 0.19 -0.75 4.34 3.88 2fnfX20 ALA 147 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2fnfX20 ASN 148 H -0.05 -0.13 -0.65 -0.55 8.53 7.16 2fnfX20 ASN 148 HA -0.04 0.17 0.51 -0.75 4.76 4.65 2fnfX20 ASN 148 HB2 -0.06 -0.14 -0.03 -0.04 2.88 2.62 2fnfX20 ASN 148 HB3 -0.05 0.02 -0.05 -0.04 2.79 2.67 2fnfX20 ASN 148 HD21 -0.08 -0.04 -0.01 -0.04 7.03 6.87 2fnfX20 ASN 148 HD22 -0.05 0.19 0.06 -0.04 7.74 7.90 2fnfX20 CYS 149 H -0.08 0.26 -0.26 -0.55 8.50 7.87 2fnfX20 CYS 149 HA -0.06 0.24 0.78 -0.75 4.58 4.79 2fnfX20 CYS 149 HB2 -0.08 0.08 -0.05 -0.04 2.97 2.89 2fnfX20 CYS 149 HB3 -0.06 0.06 -0.35 -0.04 2.97 2.58 2fnfX20 LYS 150 H -0.19 -0.03 0.16 -0.55 8.42 7.80 2fnfX20 LYS 150 HA -0.31 0.22 0.64 -0.75 4.32 4.11 2fnfX20 LYS 150 HB2 -0.78 -0.01 0.25 -0.04 1.87 1.29 2fnfX20 LYS 150 HB3 -2.10 -0.03 0.17 -0.04 1.79 -0.21 2fnfX20 LYS 150 HG2 -0.32 0.07 -0.07 -0.04 1.46 1.10 2fnfX20 LYS 150 HG3 -0.21 -0.11 -0.11 -0.04 1.46 0.99 2fnfX20 LYS 150 HD2 -0.09 0.11 0.04 -0.04 1.69 1.71 2fnfX20 LYS 150 HD3 -0.54 -0.05 0.01 -0.04 1.68 1.06 2fnfX20 LYS 150 HE2 0.05 -0.05 -0.11 -0.04 2.99 2.84 2fnfX20 LYS 150 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2fnfX20 PHE 151 H -1.19 0.09 0.16 -0.55 8.34 6.85 2fnfX20 PHE 151 HA 0.01 0.25 0.82 -0.75 4.62 4.95 2fnfX20 PHE 151 HB2 0.03 -0.10 -0.15 -0.04 3.15 2.88 2fnfX20 PHE 151 HB3 0.02 0.11 -0.07 -0.04 3.06 3.08 2fnfX20 PHE 151 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 2fnfX20 PHE 151 HE2 -0.01 0.06 -0.00 -0.04 7.38 7.38 2fnfX20 PHE 151 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 2fnfX20 THR 152 H 0.19 0.18 0.11 -0.55 8.28 8.22 2fnfX20 THR 152 HA 0.14 0.35 0.74 -0.75 4.39 4.87 2fnfX20 THR 152 HB 0.08 0.04 -0.08 -0.04 4.32 4.32 2fnfX20 THR 152 HG23 0.09 -0.03 0.19 -0.04 1.22 1.42 2fnfX20 CYS 153 H 0.15 0.58 0.11 -0.55 8.50 8.79 2fnfX20 CYS 153 HA -0.04 -0.02 0.85 -0.75 4.58 4.62 2fnfX20 CYS 153 HB2 -0.01 -0.05 -0.02 -0.04 2.97 2.85 2fnfX20 CYS 153 HB3 -0.05 -0.06 -0.15 -0.04 2.97 2.68 2fnfX20 HIS 154 H -0.01 0.07 0.15 -0.55 8.41 8.07 2fnfX20 HIS 154 HA -0.03 0.18 0.36 -0.75 4.63 4.39 2fnfX20 HIS 154 HB2 -0.04 -0.23 0.06 -0.04 3.26 3.01 2fnfX20 HIS 154 HB3 -0.04 -0.01 0.07 -0.04 3.20 3.18 2fnfX20 HIS 154 HD2 -0.06 -0.07 0.06 -0.04 6.97 6.86 2fnfX20 HIS 154 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 2fnfX20 SER 155 H 0.04 0.28 0.19 -0.55 8.46 8.42 2fnfX20 SER 155 HA -0.07 0.12 0.38 -0.75 4.49 4.16 2fnfX20 SER 155 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 2fnfX20 SER 155 HB3 -0.04 0.06 0.06 -0.04 3.93 3.96 2fnfX20 GLU 156 H 0.02 0.03 -0.17 -0.55 8.60 7.93 2fnfX20 GLU 156 HA -0.03 0.13 0.38 -0.75 4.29 4.01 2fnfX20 GLU 156 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2fnfX20 GLU 156 HB3 -0.06 -0.11 0.04 -0.04 1.99 1.83 2fnfX20 GLU 156 HG2 -0.07 0.02 -0.23 -0.04 2.34 2.02 2fnfX20 GLU 156 HG3 -0.05 0.05 0.01 -0.04 2.34 2.30 2fnfX20 CYS 157 H 0.04 0.00 -0.36 -0.55 8.50 7.64 2fnfX20 CYS 157 HA -0.02 0.08 0.35 -0.75 4.58 4.23 2fnfX20 CYS 157 HB2 0.07 0.04 0.06 -0.04 2.97 3.11 2fnfX20 CYS 157 HB3 -0.01 0.02 0.04 -0.04 2.97 2.98 2fnfX20 ARG 158 H -0.04 0.42 -0.56 -0.55 8.46 7.73 2fnfX20 ARG 158 HA -0.00 -0.04 0.35 -0.75 4.34 3.90 2fnfX20 ARG 158 HB2 -0.13 0.18 0.08 -0.04 1.90 1.98 2fnfX20 ARG 158 HB3 -0.20 -0.02 0.04 -0.04 1.80 1.57 2fnfX20 ARG 158 HG2 -0.40 -0.09 0.01 -0.04 1.67 1.16 2fnfX20 ARG 158 HG3 -0.16 0.09 0.03 -0.04 1.67 1.59 2fnfX20 ARG 158 HD2 -0.45 -0.07 -0.00 -0.04 3.22 2.66 2fnfX20 ARG 158 HD3 -0.27 0.06 0.07 -0.04 3.22 3.04 2fnfX20 SER 159 H -0.03 0.38 -0.42 -0.55 8.46 7.85 2fnfX20 SER 159 HA 0.01 0.06 0.40 -0.75 4.49 4.20 2fnfX20 SER 159 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2fnfX20 SER 159 HB3 -0.02 0.00 0.13 -0.04 3.93 4.00 2fnfX20 LEU 160 H -0.01 0.28 -0.25 -0.55 8.37 7.85 2fnfX20 LEU 160 HA 0.01 0.05 0.36 -0.75 4.35 4.02 2fnfX20 LEU 160 HB2 -0.05 0.09 0.03 -0.04 1.64 1.68 2fnfX20 LEU 160 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.65 2fnfX20 LEU 160 HG -0.03 -0.02 0.06 -0.04 1.64 1.61 2fnfX20 LEU 160 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 2fnfX20 LEU 160 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2fnfX20 ILE 161 H 0.06 0.43 -0.68 -0.55 8.25 7.51 2fnfX20 ILE 161 HA 0.15 -0.05 0.61 -0.75 4.18 4.14 2fnfX20 ILE 161 HB 0.21 0.17 0.24 -0.04 1.89 2.46 2fnfX20 ILE 161 HG12 0.23 -0.08 -0.02 -0.04 1.49 1.58 2fnfX20 ILE 161 HG13 0.09 0.08 0.05 -0.04 1.21 1.39 2fnfX20 ILE 161 HG23 0.28 -0.04 -0.00 -0.04 0.93 1.13 2fnfX20 ILE 161 HD13 0.35 -0.03 0.04 -0.04 0.88 1.20 2fnfX20 GLN 162 H 0.12 0.23 0.25 -0.55 8.47 8.53 2fnfX20 GLN 162 HA 0.09 0.19 0.72 -0.75 4.36 4.60 2fnfX20 GLN 162 HB2 0.05 -0.03 0.18 -0.04 2.15 2.31 2fnfX20 GLN 162 HB3 0.05 0.06 -0.02 -0.04 2.02 2.07 2fnfX20 GLN 162 HG2 0.07 0.09 0.12 -0.04 2.40 2.65 2fnfX20 GLN 162 HG3 0.07 -0.04 -0.08 -0.04 2.39 2.29 2fnfX20 GLN 162 HE21 0.03 0.08 0.06 -0.04 6.97 7.11 2fnfX20 GLN 162 HE22 0.03 -0.04 0.02 -0.04 7.69 7.66 2fnfX20 LEU 163 H 0.19 0.14 -0.15 -0.55 8.37 8.00 2fnfX20 LEU 163 HA 0.07 0.17 0.82 -0.75 4.35 4.66 2fnfX20 LEU 163 HB2 0.09 0.06 -0.19 -0.04 1.64 1.56 2fnfX20 LEU 163 HB3 0.14 -0.03 0.01 -0.04 1.64 1.72 2fnfX20 LEU 163 HG 0.05 0.05 -0.05 -0.04 1.64 1.65 2fnfX20 LEU 163 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 2fnfX20 LEU 163 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2fnfX20 ASP 164 H 0.03 0.11 0.09 -0.55 8.40 8.08 2fnfX20 ASP 164 HA -0.11 0.07 0.30 -0.75 4.63 4.12 2fnfX20 ASP 164 HB2 -0.09 0.02 -0.02 -0.04 2.71 2.58 2fnfX20 ASP 164 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 2fnfX20 CYS 165 H -0.28 0.25 0.03 -0.55 8.50 7.95 2fnfX20 CYS 165 HA -0.21 0.09 0.84 -0.75 4.58 4.54 2fnfX20 CYS 165 HB2 -1.17 -0.05 -0.04 -0.04 2.97 1.67 2fnfX20 CYS 165 HB3 -0.35 0.12 0.03 -0.04 2.97 2.73 2fnfX20 ARG 166 H -0.08 0.18 -0.14 -0.55 8.46 7.87 2fnfX20 ARG 166 HA -0.06 0.10 0.17 -0.75 4.34 3.79 2fnfX20 ARG 166 HB2 -0.05 0.07 0.03 -0.04 1.90 1.90 2fnfX20 ARG 166 HB3 -0.04 0.05 0.04 -0.04 1.80 1.81 2fnfX20 ARG 166 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.55 2fnfX20 ARG 166 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 2fnfX20 ARG 166 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2fnfX20 ARG 166 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17