============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 7.182 -8.773 -4.129 -99.200 -91.000 HIS 22 0.900 -12.238 13.922 0.234 -99.200 -91.000 PHE 23 1.000 -11.270 6.504 -3.401 -99.200 -91.000 TRP 27 1.040 -19.614 5.838 -6.255 -99.200 -91.000 TRP6 27 1.020 -18.278 3.960 -5.587 -99.200 -91.000 TYR 31 0.840 -17.540 0.995 0.112 -99.200 -91.000 TYR 32 0.840 -10.816 5.583 2.220 -99.200 -91.000 TYR 37 0.840 -13.564 -0.025 10.225 -99.200 -91.000 TYR 39 0.840 -10.309 -0.258 2.326 -99.200 -91.000 TYR 44 0.840 2.866 -7.034 3.115 -99.200 -91.000 TYR 45 0.840 9.447 -1.973 1.239 -99.200 -91.000 TYR 51 0.840 11.324 -1.947 -8.045 -99.200 -91.000 PHE 57 1.000 8.807 0.719 -3.721 -99.200 -91.000 HIS 59 0.900 1.987 -2.104 -12.363 -99.200 -91.000 HIS 69 0.900 -4.091 -6.983 3.727 -99.200 -91.000 PHE 80 1.000 -9.348 -5.836 1.677 -99.200 -91.000 TYR 100 0.840 10.828 4.997 -5.222 -99.200 -91.000 TYR 107 0.840 18.004 3.692 -4.071 -99.200 -91.000 TYR 108 0.840 20.677 9.521 -0.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfoA12 GLY 119 HA2 0.09 0.18 0.28 -0.51 4.01 4.04 2kfoA12 GLY 119 HA3 0.07 -0.22 0.31 -0.51 4.01 3.66 2kfoA12 SER 120 H 0.04 0.01 0.14 -0.55 8.46 8.11 2kfoA12 SER 120 HA 0.04 -0.02 0.36 -0.75 4.49 4.11 2kfoA12 SER 120 HB2 0.05 0.25 0.23 -0.04 3.95 4.44 2kfoA12 SER 120 HB3 0.05 -0.04 0.17 -0.04 3.93 4.07 2kfoA12 VAL 121 H 0.03 0.04 0.16 -0.55 8.24 7.92 2kfoA12 VAL 121 HA 0.06 -0.09 0.55 -0.75 4.13 3.90 2kfoA12 VAL 121 HB -0.01 -0.06 0.25 -0.04 2.12 2.26 2kfoA12 VAL 121 HG13 0.01 0.00 0.07 -0.04 0.97 1.02 2kfoA12 VAL 121 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 2kfoA12 VAL 122 H 0.04 0.08 0.09 -0.55 8.24 7.90 2kfoA12 VAL 122 HA 0.01 0.17 0.66 -0.75 4.13 4.23 2kfoA12 VAL 122 HB -0.12 -0.08 -0.07 -0.04 2.12 1.80 2kfoA12 VAL 122 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.74 2kfoA12 VAL 122 HG23 0.06 0.03 -0.04 -0.04 0.95 0.95 2kfoA12 GLY 123 H -0.01 0.22 0.00 -0.55 8.43 8.10 2kfoA12 GLY 123 HA2 -0.00 0.11 0.57 -0.51 4.01 4.18 2kfoA12 GLY 123 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 2kfoA12 GLY 124 H -0.03 0.49 -0.42 -0.55 8.43 7.92 2kfoA12 GLY 124 HA2 -0.03 0.13 0.53 -0.51 4.01 4.13 2kfoA12 GLY 124 HA3 -0.06 0.02 0.15 -0.51 4.01 3.60 2kfoA12 LEU 125 H -0.01 0.26 0.20 -0.55 8.37 8.27 2kfoA12 LEU 125 HA -0.04 0.17 0.68 -0.75 4.35 4.41 2kfoA12 LEU 125 HB2 0.09 0.03 -0.01 -0.04 1.64 1.70 2kfoA12 LEU 125 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.64 2kfoA12 LEU 125 HG -0.13 -0.08 -0.35 -0.04 1.64 1.04 2kfoA12 LEU 125 HD13 -0.06 0.04 -0.23 -0.04 0.93 0.63 2kfoA12 LEU 125 HD23 -0.46 0.07 -0.13 -0.04 0.89 0.32 2kfoA12 GLY 126 H 0.29 0.18 0.03 -0.55 8.43 8.39 2kfoA12 GLY 126 HA2 0.08 0.14 0.47 -0.51 4.01 4.20 2kfoA12 GLY 126 HA3 0.22 0.04 0.35 -0.51 4.01 4.12 2kfoA12 GLY 127 H 0.06 0.55 -0.29 -0.55 8.43 8.20 2kfoA12 GLY 127 HA2 -0.01 0.07 0.29 -0.51 4.01 3.84 2kfoA12 GLY 127 HA3 -0.08 0.07 0.41 -0.51 4.01 3.91 2kfoA12 TYR 128 H 0.21 -0.05 -0.27 -0.55 8.29 7.63 2kfoA12 TYR 128 HA -0.05 0.17 0.66 -0.75 4.56 4.58 2kfoA12 TYR 128 HB2 -0.05 -0.06 -0.16 -0.04 3.06 2.75 2kfoA12 TYR 128 HB3 -0.04 0.01 -0.18 -0.04 2.98 2.72 2kfoA12 TYR 128 HD2 -0.03 -0.18 -0.30 -0.04 7.15 6.60 2kfoA12 TYR 128 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.73 2kfoA12 MET 129 H -0.14 0.66 0.31 -0.55 8.47 8.76 2kfoA12 MET 129 HA -0.02 0.08 0.83 -0.75 4.52 4.65 2kfoA12 MET 129 HB2 -0.47 0.05 -0.05 -0.04 2.15 1.63 2kfoA12 MET 129 HB3 -0.10 -0.09 0.18 -0.04 2.03 1.98 2kfoA12 MET 129 HG2 -0.05 0.01 -0.05 -0.04 2.63 2.50 2kfoA12 MET 129 HG3 -0.05 0.11 -0.33 -0.04 2.56 2.25 2kfoA12 MET 129 HE3 -0.29 -0.02 -0.30 -0.04 2.10 1.46 2kfoA12 LEU 130 H -0.02 0.20 0.09 -0.55 8.37 8.09 2kfoA12 LEU 130 HA 0.06 0.19 0.81 -0.75 4.35 4.66 2kfoA12 LEU 130 HB2 0.31 -0.14 -0.20 -0.04 1.64 1.57 2kfoA12 LEU 130 HB3 0.11 0.08 -0.77 -0.04 1.64 1.01 2kfoA12 LEU 130 HG 0.22 -0.02 -0.15 -0.04 1.64 1.65 2kfoA12 LEU 130 HD13 0.06 0.07 -0.28 -0.04 0.93 0.74 2kfoA12 LEU 130 HD23 -0.30 -0.05 -0.11 -0.04 0.89 0.39 2kfoA12 GLY 131 H 0.11 0.19 0.04 -0.55 8.43 8.22 2kfoA12 GLY 131 HA2 0.26 0.13 0.49 -0.51 4.01 4.38 2kfoA12 GLY 131 HA3 0.26 -0.06 0.32 -0.51 4.01 4.02 2kfoA12 SER 132 H 0.06 0.18 0.19 -0.55 8.46 8.34 2kfoA12 SER 132 HA 0.03 0.18 0.73 -0.75 4.49 4.68 2kfoA12 SER 132 HB2 0.02 0.04 -0.02 -0.04 3.95 3.94 2kfoA12 SER 132 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2kfoA12 ALA 133 H 0.02 0.11 0.13 -0.55 8.40 8.11 2kfoA12 ALA 133 HA 0.01 0.10 0.44 -0.75 4.34 4.14 2kfoA12 ALA 133 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2kfoA12 MET 134 H 0.00 0.54 0.38 -0.55 8.47 8.85 2kfoA12 MET 134 HA -0.00 0.12 0.72 -0.75 4.52 4.60 2kfoA12 MET 134 HB2 -0.01 0.07 -0.07 -0.04 2.15 2.10 2kfoA12 MET 134 HB3 -0.01 -0.11 0.07 -0.04 2.03 1.94 2kfoA12 MET 134 HG2 -0.01 0.13 -0.34 -0.04 2.63 2.37 2kfoA12 MET 134 HG3 -0.02 -0.08 -0.07 -0.04 2.56 2.35 2kfoA12 MET 134 HE3 -0.03 -0.03 -0.05 -0.04 2.10 1.95 2kfoA12 SER 135 H -0.00 0.15 0.06 -0.55 8.46 8.12 2kfoA12 SER 135 HA 0.01 0.14 0.73 -0.75 4.49 4.62 2kfoA12 SER 135 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.87 2kfoA12 SER 135 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2kfoA12 ARG 136 H 0.03 0.16 0.10 -0.55 8.46 8.20 2kfoA12 ARG 136 HA 0.05 0.03 0.27 -0.75 4.34 3.94 2kfoA12 ARG 136 HB2 0.05 -0.07 0.11 -0.04 1.90 1.95 2kfoA12 ARG 136 HB3 0.11 0.05 0.02 -0.04 1.80 1.94 2kfoA12 ARG 136 HG2 0.11 0.13 -0.04 -0.04 1.67 1.82 2kfoA12 ARG 136 HG3 0.06 -0.09 0.04 -0.04 1.67 1.64 2kfoA12 ARG 136 HD2 0.06 -0.12 0.02 -0.04 3.22 3.15 2kfoA12 ARG 136 HD3 0.08 0.02 -0.11 -0.04 3.22 3.18 2kfoA12 PRO 137 HA 0.01 0.13 0.26 -0.51 4.44 4.33 2kfoA12 PRO 137 HB2 -0.09 -0.10 -0.03 -0.04 2.28 2.02 2kfoA12 PRO 137 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 2kfoA12 PRO 137 HG2 -0.05 -0.06 -0.04 -0.04 2.03 1.84 2kfoA12 PRO 137 HG3 -0.07 0.04 0.04 -0.04 2.03 2.00 2kfoA12 PRO 137 HD2 0.08 0.09 0.17 -0.04 3.68 3.97 2kfoA12 PRO 137 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 2kfoA12 MET 138 H -0.05 0.15 0.03 -0.55 8.47 8.05 2kfoA12 MET 138 HA 0.09 0.21 0.68 -0.75 4.52 4.75 2kfoA12 MET 138 HB2 -0.03 0.08 -0.03 -0.04 2.15 2.14 2kfoA12 MET 138 HB3 -0.11 -0.04 0.18 -0.04 2.03 2.02 2kfoA12 MET 138 HG2 -0.19 -0.05 -0.03 -0.04 2.63 2.32 2kfoA12 MET 138 HG3 -0.40 -0.00 -0.17 -0.04 2.56 1.95 2kfoA12 MET 138 HE3 0.03 0.04 0.04 -0.04 2.10 2.17 2kfoA12 ILE 139 H -0.24 0.28 -0.09 -0.55 8.25 7.65 2kfoA12 ILE 139 HA -0.49 0.11 0.86 -0.75 4.18 3.91 2kfoA12 ILE 139 HB -1.32 0.06 0.08 -0.04 1.89 0.66 2kfoA12 ILE 139 HG12 -0.46 0.03 -0.04 -0.04 1.49 0.97 2kfoA12 ILE 139 HG13 -0.37 -0.06 -0.18 -0.04 1.21 0.56 2kfoA12 ILE 139 HG23 -1.42 -0.03 0.02 -0.04 0.93 -0.54 2kfoA12 ILE 139 HD13 -0.51 0.04 -0.15 -0.04 0.88 0.23 2kfoA12 HIS 140 H -0.26 0.17 0.14 -0.55 8.41 7.91 2kfoA12 HIS 140 HA 0.07 0.19 0.75 -0.75 4.63 4.88 2kfoA12 HIS 140 HB2 -0.07 -0.07 0.06 -0.04 3.26 3.14 2kfoA12 HIS 140 HB3 -0.01 0.06 0.10 -0.04 3.20 3.31 2kfoA12 HIS 140 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.88 2kfoA12 HIS 140 HE1 0.02 0.04 -0.05 -0.04 7.75 7.71 2kfoA12 PHE 141 H -0.49 0.07 -0.02 -0.55 8.34 7.35 2kfoA12 PHE 141 HA -0.13 0.09 0.30 -0.75 4.62 4.13 2kfoA12 PHE 141 HB2 -0.31 -0.01 -0.05 -0.04 3.15 2.73 2kfoA12 PHE 141 HB3 -0.23 0.06 0.14 -0.04 3.06 2.98 2kfoA12 PHE 141 HD2 -0.21 -0.00 -0.38 -0.04 7.28 6.65 2kfoA12 PHE 141 HE2 -0.42 0.17 -0.00 -0.04 7.38 7.09 2kfoA12 PHE 141 HZ -0.69 0.05 0.04 -0.04 7.32 6.67 2kfoA12 GLY 142 H 0.02 -0.03 -0.60 -0.55 8.43 7.28 2kfoA12 GLY 142 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 2kfoA12 GLY 142 HA3 -0.00 0.09 0.47 -0.51 4.01 4.06 2kfoA12 ASN 143 H -0.01 0.48 -0.26 -0.55 8.53 8.19 2kfoA12 ASN 143 HA -0.03 0.21 0.78 -0.75 4.76 4.97 2kfoA12 ASN 143 HB2 -0.35 0.16 0.06 -0.04 2.88 2.70 2kfoA12 ASN 143 HB3 -0.60 -0.51 0.02 -0.04 2.79 1.65 2kfoA12 ASN 143 HD21 -0.37 0.00 0.03 -0.04 7.03 6.65 2kfoA12 ASN 143 HD22 0.10 0.08 0.01 -0.04 7.74 7.89 2kfoA12 ASP 144 H 0.04 0.19 0.20 -0.55 8.40 8.28 2kfoA12 ASP 144 HA 0.05 0.17 0.67 -0.75 4.63 4.78 2kfoA12 ASP 144 HB2 0.08 0.01 0.12 -0.04 2.71 2.88 2kfoA12 ASP 144 HB3 0.09 0.06 0.08 -0.04 2.70 2.88 2kfoA12 TRP 145 H 0.05 -0.03 -0.02 -0.55 7.97 7.42 2kfoA12 TRP 145 HA 0.06 0.24 0.82 -0.75 4.62 4.99 2kfoA12 TRP 145 HB2 0.00 0.08 0.07 -0.04 3.23 3.34 2kfoA12 TRP 145 HB3 0.01 0.03 0.08 -0.04 3.23 3.31 2kfoA12 TRP 145 HD1 -0.00 0.01 0.06 -0.04 7.22 7.24 2kfoA12 TRP 145 HE1 -0.04 0.06 0.01 -0.04 10.20 10.19 2kfoA12 TRP 145 HE3 -0.11 -0.01 -0.34 -0.04 7.59 7.09 2kfoA12 TRP 145 HZ2 -0.11 0.04 -0.01 -0.04 7.44 7.31 2kfoA12 TRP 145 HZ3 -0.49 0.01 -0.08 -0.04 7.13 6.53 2kfoA12 TRP 145 HH2 -0.24 0.02 -0.01 -0.04 7.19 6.92 2kfoA12 GLU 146 H -1.01 -0.02 -0.10 -0.55 8.60 6.92 2kfoA12 GLU 146 HA -0.86 0.09 0.26 -0.75 4.29 3.02 2kfoA12 GLU 146 HB2 -0.63 0.01 0.07 -0.04 2.09 1.49 2kfoA12 GLU 146 HB3 -0.87 0.06 -0.15 -0.04 1.99 1.00 2kfoA12 GLU 146 HG2 -2.66 0.03 -0.02 -0.04 2.34 -0.36 2kfoA12 GLU 146 HG3 -3.00 -0.08 0.02 -0.04 2.34 -0.77 2kfoA12 ASP 147 H -0.03 0.37 -0.08 -0.55 8.40 8.11 2kfoA12 ASP 147 HA 0.27 0.14 0.45 -0.75 4.63 4.73 2kfoA12 ASP 147 HB2 0.18 0.15 0.30 -0.04 2.71 3.30 2kfoA12 ASP 147 HB3 0.12 -0.07 0.16 -0.04 2.70 2.87 2kfoA12 ARG 148 H 0.12 0.11 -0.46 -0.55 8.46 7.68 2kfoA12 ARG 148 HA 0.12 0.05 0.26 -0.75 4.34 4.01 2kfoA12 ARG 148 HB2 0.12 0.02 0.08 -0.04 1.90 2.08 2kfoA12 ARG 148 HB3 0.18 0.07 0.05 -0.04 1.80 2.06 2kfoA12 ARG 148 HG2 0.16 0.00 -0.25 -0.04 1.67 1.55 2kfoA12 ARG 148 HG3 0.10 -0.02 -0.04 -0.04 1.67 1.68 2kfoA12 ARG 148 HD2 0.15 0.00 0.05 -0.04 3.22 3.38 2kfoA12 ARG 148 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.25 2kfoA12 TYR 149 H 0.29 0.56 -0.17 -0.55 8.29 8.43 2kfoA12 TYR 149 HA 0.13 0.01 0.39 -0.75 4.56 4.33 2kfoA12 TYR 149 HB2 0.31 0.01 0.10 -0.04 3.06 3.44 2kfoA12 TYR 149 HB3 0.17 0.03 0.18 -0.04 2.98 3.33 2kfoA12 TYR 149 HD2 0.15 0.03 -0.07 -0.04 7.15 7.22 2kfoA12 TYR 149 HE2 0.16 0.00 -0.10 -0.04 6.85 6.87 2kfoA12 TYR 150 H 0.35 0.70 -0.00 -0.55 8.29 8.79 2kfoA12 TYR 150 HA 0.06 -0.06 0.33 -0.75 4.56 4.14 2kfoA12 TYR 150 HB2 0.13 -0.09 0.08 -0.04 3.06 3.13 2kfoA12 TYR 150 HB3 0.18 0.19 0.15 -0.04 2.98 3.46 2kfoA12 TYR 150 HD2 0.11 0.03 -0.00 -0.04 7.15 7.25 2kfoA12 TYR 150 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.72 2kfoA12 ARG 151 H 0.12 0.64 -0.16 -0.55 8.46 8.50 2kfoA12 ARG 151 HA -0.24 -0.00 0.38 -0.75 4.34 3.73 2kfoA12 ARG 151 HB2 0.05 0.13 0.12 -0.04 1.90 2.16 2kfoA12 ARG 151 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 2kfoA12 ARG 151 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.65 2kfoA12 ARG 151 HG3 0.14 0.08 0.08 -0.04 1.67 1.92 2kfoA12 ARG 151 HD2 0.12 -0.08 -0.06 -0.04 3.22 3.16 2kfoA12 ARG 151 HD3 0.12 -0.03 -0.16 -0.04 3.22 3.11 2kfoA12 GLU 152 H -0.08 0.49 -0.34 -0.55 8.60 8.11 2kfoA12 GLU 152 HA -0.02 0.07 0.73 -0.75 4.29 4.32 2kfoA12 GLU 152 HB2 -0.14 0.08 0.14 -0.04 2.09 2.13 2kfoA12 GLU 152 HB3 -0.04 -0.08 0.10 -0.04 1.99 1.93 2kfoA12 GLU 152 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 2kfoA12 GLU 152 HG3 0.03 0.13 0.06 -0.04 2.34 2.51 2kfoA12 ASN 153 H -0.29 0.40 -0.00 -0.55 8.53 8.09 2kfoA12 ASN 153 HA -0.71 0.16 0.80 -0.75 4.76 4.26 2kfoA12 ASN 153 HB2 -0.51 -0.08 0.15 -0.04 2.88 2.40 2kfoA12 ASN 153 HB3 -0.42 0.01 -0.07 -0.04 2.79 2.27 2kfoA12 ASN 153 HD21 -0.95 -0.01 -0.06 -0.04 7.03 5.97 2kfoA12 ASN 153 HD22 -2.81 -0.14 -0.27 -0.04 7.74 4.47 2kfoA12 MET 154 H -0.35 0.50 0.03 -0.55 8.47 8.11 2kfoA12 MET 154 HA -0.05 -0.04 0.22 -0.75 4.52 3.89 2kfoA12 MET 154 HB2 -0.43 0.01 0.02 -0.04 2.15 1.71 2kfoA12 MET 154 HB3 -0.95 0.08 0.01 -0.04 2.03 1.12 2kfoA12 MET 154 HG2 -0.12 0.02 -0.00 -0.04 2.63 2.49 2kfoA12 MET 154 HG3 -0.05 -0.01 -0.14 -0.04 2.56 2.32 2kfoA12 MET 154 HE3 -0.09 -0.02 -0.04 -0.04 2.10 1.91 2kfoA12 TYR 155 H -0.29 0.11 -0.41 -0.55 8.29 7.15 2kfoA12 TYR 155 HA -0.01 0.12 0.48 -0.75 4.56 4.39 2kfoA12 TYR 155 HB2 -0.03 0.00 0.06 -0.04 3.06 3.04 2kfoA12 TYR 155 HB3 -0.05 -0.01 0.04 -0.04 2.98 2.92 2kfoA12 TYR 155 HD2 -0.07 0.01 -0.20 -0.04 7.15 6.84 2kfoA12 TYR 155 HE2 -0.08 0.08 0.03 -0.04 6.85 6.85 2kfoA12 ARG 156 H -0.73 0.55 -0.12 -0.55 8.46 7.61 2kfoA12 ARG 156 HA -0.08 0.05 0.48 -0.75 4.34 4.04 2kfoA12 ARG 156 HB2 -0.69 0.06 0.11 -0.04 1.90 1.34 2kfoA12 ARG 156 HB3 -0.29 -0.09 0.07 -0.04 1.80 1.46 2kfoA12 ARG 156 HG2 -0.24 -0.01 0.02 -0.04 1.67 1.41 2kfoA12 ARG 156 HG3 -1.15 0.02 0.08 -0.04 1.67 0.58 2kfoA12 ARG 156 HD2 -0.27 0.01 0.03 -0.04 3.22 2.95 2kfoA12 ARG 156 HD3 -0.38 -0.03 0.05 -0.04 3.22 2.82 2kfoA12 TYR 157 H -0.29 0.16 -0.29 -0.55 8.29 7.32 2kfoA12 TYR 157 HA 0.02 0.02 0.54 -0.75 4.56 4.39 2kfoA12 TYR 157 HB2 0.02 0.16 -0.01 -0.04 3.06 3.19 2kfoA12 TYR 157 HB3 -0.10 -0.03 0.06 -0.04 2.98 2.88 2kfoA12 TYR 157 HD2 -0.09 0.10 0.01 -0.04 7.15 7.13 2kfoA12 TYR 157 HE2 0.20 -0.05 -0.11 -0.04 6.85 6.85 2kfoA12 PRO 158 HA 0.04 0.09 0.38 -0.51 4.44 4.44 2kfoA12 PRO 158 HB2 -0.04 -0.02 0.11 -0.04 2.28 2.29 2kfoA12 PRO 158 HB3 -0.11 0.03 0.13 -0.04 2.02 2.03 2kfoA12 PRO 158 HG2 -0.17 0.03 0.07 -0.04 2.03 1.91 2kfoA12 PRO 158 HG3 -0.59 0.05 0.09 -0.04 2.03 1.54 2kfoA12 PRO 158 HD2 -0.18 0.01 0.21 -0.04 3.68 3.68 2kfoA12 PRO 158 HD3 -0.47 0.14 0.21 -0.04 3.65 3.49 2kfoA12 ASN 159 H 0.04 0.10 0.18 -0.55 8.53 8.31 2kfoA12 ASN 159 HA 0.03 0.14 0.65 -0.75 4.76 4.82 2kfoA12 ASN 159 HB2 0.02 0.02 0.26 -0.04 2.88 3.13 2kfoA12 ASN 159 HB3 0.04 0.07 0.15 -0.04 2.79 3.01 2kfoA12 ASN 159 HD21 0.03 0.00 0.04 -0.04 7.03 7.06 2kfoA12 ASN 159 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 2kfoA12 GLN 160 H -0.01 0.07 -0.07 -0.55 8.47 7.91 2kfoA12 GLN 160 HA -0.04 0.20 0.66 -0.75 4.36 4.42 2kfoA12 GLN 160 HB2 -0.06 -0.02 -0.11 -0.04 2.15 1.91 2kfoA12 GLN 160 HB3 -0.11 0.01 -0.03 -0.04 2.02 1.85 2kfoA12 GLN 160 HG2 -0.01 0.25 -0.43 -0.04 2.40 2.17 2kfoA12 GLN 160 HG3 0.00 -0.11 -0.48 -0.04 2.39 1.76 2kfoA12 GLN 160 HE21 -0.01 -0.08 -0.34 -0.04 6.97 6.50 2kfoA12 GLN 160 HE22 0.02 0.23 -0.36 -0.04 7.69 7.54 2kfoA12 VAL 161 H -0.10 0.20 0.12 -0.55 8.24 7.91 2kfoA12 VAL 161 HA -0.19 0.16 0.75 -0.75 4.13 4.09 2kfoA12 VAL 161 HB 0.01 0.05 0.05 -0.04 2.12 2.19 2kfoA12 VAL 161 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.75 2kfoA12 VAL 161 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 2kfoA12 TYR 162 H 0.05 0.22 0.20 -0.55 8.29 8.21 2kfoA12 TYR 162 HA 0.09 0.31 0.99 -0.75 4.56 5.20 2kfoA12 TYR 162 HB2 -0.07 -0.08 -0.06 -0.04 3.06 2.82 2kfoA12 TYR 162 HB3 -0.04 0.03 -0.04 -0.04 2.98 2.89 2kfoA12 TYR 162 HD2 0.00 0.01 -0.19 -0.04 7.15 6.93 2kfoA12 TYR 162 HE2 0.07 0.05 -0.12 -0.04 6.85 6.81 2kfoA12 TYR 163 H -0.09 0.55 0.27 -0.55 8.29 8.46 2kfoA12 TYR 163 HA -0.08 0.08 0.78 -0.75 4.56 4.58 2kfoA12 TYR 163 HB2 -0.62 0.10 -0.02 -0.04 3.06 2.48 2kfoA12 TYR 163 HB3 -0.24 0.03 -0.29 -0.04 2.98 2.43 2kfoA12 TYR 163 HD2 0.16 0.05 -0.35 -0.04 7.15 6.97 2kfoA12 TYR 163 HE2 0.11 -0.03 -0.22 -0.04 6.85 6.66 2kfoA12 ARG 164 H 0.00 0.11 0.13 -0.55 8.46 8.14 2kfoA12 ARG 164 HA -0.07 0.21 0.89 -0.75 4.34 4.62 2kfoA12 ARG 164 HB2 0.14 -0.08 0.05 -0.04 1.90 1.97 2kfoA12 ARG 164 HB3 0.09 0.11 0.03 -0.04 1.80 1.99 2kfoA12 ARG 164 HG2 -0.84 0.06 -0.15 -0.04 1.67 0.70 2kfoA12 ARG 164 HG3 -1.00 -0.10 -0.06 -0.04 1.67 0.47 2kfoA12 ARG 164 HD2 -0.20 0.06 0.02 -0.04 3.22 3.06 2kfoA12 ARG 164 HD3 -0.53 0.14 -0.05 -0.04 3.22 2.74 2kfoA12 PRO 165 HA 0.29 0.07 0.31 -0.51 4.44 4.59 2kfoA12 PRO 165 HB2 0.18 -0.06 0.09 -0.04 2.28 2.45 2kfoA12 PRO 165 HB3 0.16 0.08 0.09 -0.04 2.02 2.32 2kfoA12 PRO 165 HG2 0.06 0.07 0.11 -0.04 2.03 2.23 2kfoA12 PRO 165 HG3 0.06 0.08 0.09 -0.04 2.03 2.22 2kfoA12 PRO 165 HD2 0.07 0.09 0.20 -0.04 3.68 4.00 2kfoA12 PRO 165 HD3 -0.01 0.29 0.31 -0.04 3.65 4.19 2kfoA12 ALA 166 H 0.35 0.21 0.15 -0.55 8.40 8.56 2kfoA12 ALA 166 HA 0.42 0.06 0.25 -0.75 4.34 4.32 2kfoA12 ALA 166 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 2kfoA12 ASP 167 H 0.35 0.00 -0.65 -0.55 8.40 7.55 2kfoA12 ASP 167 HA 0.33 0.09 0.40 -0.75 4.63 4.69 2kfoA12 ASP 167 HB2 0.21 -0.02 0.05 -0.04 2.71 2.91 2kfoA12 ASP 167 HB3 0.18 0.02 0.01 -0.04 2.70 2.87 2kfoA12 GLN 168 H 0.33 0.36 -0.28 -0.55 8.47 8.33 2kfoA12 GLN 168 HA 0.07 0.13 0.58 -0.75 4.36 4.38 2kfoA12 GLN 168 HB2 -0.10 -0.03 0.16 -0.04 2.15 2.13 2kfoA12 GLN 168 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 2kfoA12 GLN 168 HG2 0.32 0.26 -0.04 -0.04 2.40 2.90 2kfoA12 GLN 168 HG3 -0.45 -0.08 -0.10 -0.04 2.39 1.72 2kfoA12 GLN 168 HE21 0.12 0.00 0.04 -0.04 6.97 7.09 2kfoA12 GLN 168 HE22 0.03 -0.00 0.03 -0.04 7.69 7.70 2kfoA12 TYR 169 H 0.42 0.63 -0.43 -0.55 8.29 8.36 2kfoA12 TYR 169 HA 0.12 0.13 0.88 -0.75 4.56 4.94 2kfoA12 TYR 169 HB2 0.29 0.11 0.06 -0.04 3.06 3.48 2kfoA12 TYR 169 HB3 0.17 -0.21 0.15 -0.04 2.98 3.05 2kfoA12 TYR 169 HD2 0.17 -0.09 -0.18 -0.04 7.15 7.01 2kfoA12 TYR 169 HE2 0.07 0.05 -0.33 -0.04 6.85 6.60 2kfoA12 SER 170 H 0.25 -0.04 0.21 -0.55 8.46 8.34 2kfoA12 SER 170 HA 0.23 0.23 0.74 -0.75 4.49 4.94 2kfoA12 SER 170 HB2 0.11 0.08 -0.26 -0.04 3.95 3.85 2kfoA12 SER 170 HB3 0.10 -0.06 -0.05 -0.04 3.93 3.88 2kfoA12 ASN 171 H 0.19 0.10 0.21 -0.55 8.53 8.49 2kfoA12 ASN 171 HA 0.10 0.20 0.83 -0.75 4.76 5.14 2kfoA12 ASN 171 HB2 0.03 -0.06 0.04 -0.04 2.88 2.85 2kfoA12 ASN 171 HB3 0.06 0.21 -0.22 -0.04 2.79 2.80 2kfoA12 ASN 171 HD21 0.03 0.09 -0.02 -0.04 7.03 7.09 2kfoA12 ASN 171 HD22 0.04 0.10 0.02 -0.04 7.74 7.86 2kfoA12 GLN 172 H -0.03 0.25 0.16 -0.55 8.47 8.31 2kfoA12 GLN 172 HA -0.94 0.11 0.37 -0.75 4.36 3.15 2kfoA12 GLN 172 HB2 -0.04 0.03 0.18 -0.04 2.15 2.28 2kfoA12 GLN 172 HB3 -0.09 0.04 -0.01 -0.04 2.02 1.91 2kfoA12 GLN 172 HG2 -0.21 0.00 0.08 -0.04 2.40 2.23 2kfoA12 GLN 172 HG3 0.10 0.03 0.06 -0.04 2.39 2.53 2kfoA12 GLN 172 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.85 2kfoA12 GLN 172 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 2kfoA12 ASN 173 H -0.04 0.11 -0.08 -0.55 8.53 7.97 2kfoA12 ASN 173 HA 0.01 0.08 0.24 -0.75 4.76 4.34 2kfoA12 ASN 173 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 2kfoA12 ASN 173 HB3 0.02 -0.05 0.09 -0.04 2.79 2.80 2kfoA12 ASN 173 HD21 0.06 -0.02 0.01 -0.04 7.03 7.05 2kfoA12 ASN 173 HD22 0.09 0.05 -0.05 -0.04 7.74 7.79 2kfoA12 ASN 174 H 0.06 0.09 -0.14 -0.55 8.53 8.00 2kfoA12 ASN 174 HA 0.11 0.07 0.36 -0.75 4.76 4.55 2kfoA12 ASN 174 HB2 0.29 -0.02 0.15 -0.04 2.88 3.26 2kfoA12 ASN 174 HB3 0.30 0.09 -0.01 -0.04 2.79 3.13 2kfoA12 ASN 174 HD21 -0.01 0.07 0.05 -0.04 7.03 7.10 2kfoA12 ASN 174 HD22 0.00 0.03 0.02 -0.04 7.74 7.76 2kfoA12 PHE 175 H 0.11 0.30 -0.14 -0.55 8.34 8.05 2kfoA12 PHE 175 HA -0.43 0.04 0.42 -0.75 4.62 3.89 2kfoA12 PHE 175 HB2 -0.67 -0.01 0.10 -0.04 3.15 2.53 2kfoA12 PHE 175 HB3 -0.71 0.09 0.17 -0.04 3.06 2.57 2kfoA12 PHE 175 HD2 -0.43 0.02 -0.22 -0.04 7.28 6.61 2kfoA12 PHE 175 HE2 -0.05 0.05 -0.05 -0.04 7.38 7.29 2kfoA12 PHE 175 HZ -0.55 0.03 -0.22 -0.04 7.32 6.55 2kfoA12 VAL 176 H 0.05 0.72 0.01 -0.55 8.24 8.47 2kfoA12 VAL 176 HA 0.11 0.00 0.34 -0.75 4.13 3.83 2kfoA12 VAL 176 HB 0.01 0.06 0.02 -0.04 2.12 2.16 2kfoA12 VAL 176 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 2kfoA12 VAL 176 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 2kfoA12 HIS 177 H 0.14 0.70 -0.14 -0.55 8.41 8.56 2kfoA12 HIS 177 HA 0.00 -0.01 0.35 -0.75 4.63 4.22 2kfoA12 HIS 177 HB2 0.02 0.00 0.08 -0.04 3.26 3.33 2kfoA12 HIS 177 HB3 0.05 0.11 0.15 -0.04 3.20 3.47 2kfoA12 HIS 177 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 2kfoA12 HIS 177 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 2kfoA12 ASP 178 H 0.17 0.51 -0.08 -0.55 8.40 8.45 2kfoA12 ASP 178 HA 0.14 0.03 0.64 -0.75 4.63 4.69 2kfoA12 ASP 178 HB2 0.21 0.15 0.22 -0.04 2.71 3.25 2kfoA12 ASP 178 HB3 0.13 -0.03 0.11 -0.04 2.70 2.88 2kfoA12 CYS 179 H -0.13 0.73 0.08 -0.55 8.50 8.63 2kfoA12 CYS 179 HA -0.06 0.07 0.30 -0.75 4.58 4.14 2kfoA12 CYS 179 HB2 -0.42 -0.06 0.18 -0.04 2.97 2.62 2kfoA12 CYS 179 HB3 -0.11 0.04 0.14 -0.04 2.97 3.00 2kfoA12 VAL 180 H -0.05 0.65 -0.26 -0.55 8.24 8.03 2kfoA12 VAL 180 HA -0.06 -0.03 0.51 -0.75 4.13 3.80 2kfoA12 VAL 180 HB -0.11 0.18 0.18 -0.04 2.12 2.33 2kfoA12 VAL 180 HG13 -0.11 -0.03 -0.06 -0.04 0.97 0.73 2kfoA12 VAL 180 HG23 -0.06 -0.02 0.01 -0.04 0.95 0.85 2kfoA12 ASN 181 H -0.09 0.52 -0.03 -0.55 8.53 8.39 2kfoA12 ASN 181 HA -0.07 -0.04 0.39 -0.75 4.76 4.29 2kfoA12 ASN 181 HB2 -0.03 0.21 0.37 -0.04 2.88 3.39 2kfoA12 ASN 181 HB3 -0.02 -0.06 0.08 -0.04 2.79 2.75 2kfoA12 ASN 181 HD21 -0.35 0.55 0.18 -0.04 7.03 7.37 2kfoA12 ASN 181 HD22 -0.49 -0.10 0.05 -0.04 7.74 7.15 2kfoA12 ILE 182 H -0.06 0.79 -0.03 -0.55 8.25 8.40 2kfoA12 ILE 182 HA -0.16 -0.03 0.29 -0.75 4.18 3.53 2kfoA12 ILE 182 HB -0.08 0.13 0.02 -0.04 1.89 1.92 2kfoA12 ILE 182 HG12 -0.08 0.05 -0.30 -0.04 1.49 1.13 2kfoA12 ILE 182 HG13 -0.56 -0.06 -0.18 -0.04 1.21 0.38 2kfoA12 ILE 182 HG23 -0.26 -0.03 -0.26 -0.04 0.93 0.35 2kfoA12 ILE 182 HD13 -0.36 -0.02 -0.04 -0.04 0.88 0.42 2kfoA12 THR 183 H 0.01 0.68 -0.05 -0.55 8.28 8.38 2kfoA12 THR 183 HA 0.31 -0.02 0.32 -0.75 4.39 4.23 2kfoA12 THR 183 HB 0.01 0.07 0.22 -0.04 4.32 4.57 2kfoA12 THR 183 HG23 0.06 0.02 0.11 -0.04 1.22 1.37 2kfoA12 ILE 184 H -0.01 0.58 -0.15 -0.55 8.25 8.11 2kfoA12 ILE 184 HA -0.07 -0.01 0.49 -0.75 4.18 3.84 2kfoA12 ILE 184 HB -0.04 0.23 0.22 -0.04 1.89 2.26 2kfoA12 ILE 184 HG12 -0.13 -0.10 -0.04 -0.04 1.49 1.19 2kfoA12 ILE 184 HG13 -0.09 0.02 0.03 -0.04 1.21 1.13 2kfoA12 ILE 184 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2kfoA12 ILE 184 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 2kfoA12 LYS 185 H -0.00 0.76 0.09 -0.55 8.42 8.72 2kfoA12 LYS 185 HA 0.03 -0.01 0.31 -0.75 4.32 3.89 2kfoA12 LYS 185 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.80 2kfoA12 LYS 185 HB3 -0.03 0.19 0.06 -0.04 1.79 1.98 2kfoA12 LYS 185 HG2 -0.08 -0.08 -0.06 -0.04 1.46 1.19 2kfoA12 LYS 185 HG3 -0.08 0.11 -0.04 -0.04 1.46 1.40 2kfoA12 LYS 185 HD2 -0.07 -0.01 -0.17 -0.04 1.69 1.41 2kfoA12 LYS 185 HD3 -0.02 -0.03 -0.21 -0.04 1.68 1.39 2kfoA12 LYS 185 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.88 2kfoA12 LYS 185 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 2kfoA12 GLN 186 H 0.01 0.81 -0.18 -0.55 8.47 8.57 2kfoA12 GLN 186 HA -0.09 -0.04 0.22 -0.75 4.36 3.70 2kfoA12 GLN 186 HB2 0.10 0.13 0.14 -0.04 2.15 2.48 2kfoA12 GLN 186 HB3 -0.17 -0.05 -0.03 -0.04 2.02 1.73 2kfoA12 GLN 186 HG2 -0.21 -0.06 -0.18 -0.04 2.40 1.92 2kfoA12 GLN 186 HG3 -0.62 -0.05 -0.06 -0.04 2.39 1.62 2kfoA12 GLN 186 HE21 -0.19 0.01 0.03 -0.04 6.97 6.78 2kfoA12 GLN 186 HE22 -0.15 -0.01 0.00 -0.04 7.69 7.49 2kfoA12 HIS 187 H 0.23 0.55 -0.19 -0.55 8.41 8.45 2kfoA12 HIS 187 HA 0.15 -0.01 0.83 -0.75 4.63 4.85 2kfoA12 HIS 187 HB2 0.06 0.20 0.31 -0.04 3.26 3.79 2kfoA12 HIS 187 HB3 0.48 -0.05 0.13 -0.04 3.20 3.72 2kfoA12 HIS 187 HD2 0.17 0.19 0.10 -0.04 6.97 7.38 2kfoA12 HIS 187 HE1 0.16 -0.01 0.02 -0.04 7.75 7.87 2kfoA12 THR 188 H 0.20 0.68 0.09 -0.55 8.28 8.70 2kfoA12 THR 188 HA 0.20 0.21 0.25 -0.75 4.39 4.29 2kfoA12 THR 188 HB 0.09 -0.04 0.02 -0.04 4.32 4.35 2kfoA12 THR 188 HG23 0.10 0.04 0.10 -0.04 1.22 1.43 2kfoA12 VAL 189 H 0.05 0.24 -0.79 -0.55 8.24 7.20 2kfoA12 VAL 189 HA 0.01 0.11 0.77 -0.75 4.13 4.26 2kfoA12 VAL 189 HB 0.00 0.08 -0.12 -0.04 2.12 2.04 2kfoA12 VAL 189 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 2kfoA12 VAL 189 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.84 2kfoA12 THR 190 H -0.02 0.35 0.04 -0.55 8.28 8.09 2kfoA12 THR 190 HA -0.04 0.04 0.48 -0.75 4.39 4.12 2kfoA12 THR 190 HB -0.09 0.20 0.41 -0.04 4.32 4.80 2kfoA12 THR 190 HG23 -0.06 -0.05 0.03 -0.04 1.22 1.09 2kfoA12 THR 191 H 0.02 0.45 -0.44 -0.55 8.28 7.76 2kfoA12 THR 191 HA 0.00 -0.22 -0.05 -0.75 4.39 3.37 2kfoA12 THR 191 HB 0.03 -0.04 -0.36 -0.04 4.32 3.90 2kfoA12 THR 191 HG23 0.04 0.01 -0.48 -0.04 1.22 0.76 2kfoA12 THR 192 H -0.00 0.65 -0.52 -0.55 8.28 7.86 2kfoA12 THR 192 HA -0.00 0.03 0.53 -0.75 4.39 4.19 2kfoA12 THR 192 HB -0.00 0.09 0.14 -0.04 4.32 4.51 2kfoA12 THR 192 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2kfoA12 THR 193 H -0.01 0.35 -0.20 -0.55 8.28 7.88 2kfoA12 THR 193 HA -0.01 0.13 0.83 -0.75 4.39 4.59 2kfoA12 THR 193 HB -0.01 0.01 0.03 -0.04 4.32 4.30 2kfoA12 THR 193 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 2kfoA12 LYS 194 H -0.01 0.38 0.20 -0.55 8.42 8.43 2kfoA12 LYS 194 HA -0.00 0.18 0.75 -0.75 4.32 4.49 2kfoA12 LYS 194 HB2 -0.00 0.00 -0.07 -0.04 1.87 1.76 2kfoA12 LYS 194 HB3 0.00 -0.17 0.19 -0.04 1.79 1.77 2kfoA12 LYS 194 HG2 -0.00 0.05 0.00 -0.04 1.46 1.48 2kfoA12 LYS 194 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.41 2kfoA12 LYS 194 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2kfoA12 LYS 194 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2kfoA12 LYS 194 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2kfoA12 LYS 194 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kfoA12 GLY 195 H -0.01 -0.01 0.13 -0.55 8.43 7.99 2kfoA12 GLY 195 HA2 -0.03 0.27 0.72 -0.51 4.01 4.47 2kfoA12 GLY 195 HA3 -0.03 0.04 0.21 -0.51 4.01 3.71 2kfoA12 GLU 196 H -0.01 0.00 0.05 -0.55 8.60 8.10 2kfoA12 GLU 196 HA -0.33 0.07 0.54 -0.75 4.29 3.82 2kfoA12 GLU 196 HB2 0.38 0.01 0.09 -0.04 2.09 2.52 2kfoA12 GLU 196 HB3 0.14 0.06 0.11 -0.04 1.99 2.26 2kfoA12 GLU 196 HG2 0.07 -0.03 0.08 -0.04 2.34 2.41 2kfoA12 GLU 196 HG3 0.18 0.04 0.19 -0.04 2.34 2.71 2kfoA12 ASN 197 H -0.16 0.57 0.05 -0.55 8.53 8.44 2kfoA12 ASN 197 HA 0.02 0.14 0.23 -0.75 4.76 4.39 2kfoA12 ASN 197 HB2 -0.04 0.09 0.01 -0.04 2.88 2.91 2kfoA12 ASN 197 HB3 -0.08 -0.09 0.07 -0.04 2.79 2.65 2kfoA12 ASN 197 HD21 0.01 0.07 -0.03 -0.04 7.03 7.05 2kfoA12 ASN 197 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.63 2kfoA12 PHE 198 H -0.37 0.04 -0.18 -0.55 8.34 7.27 2kfoA12 PHE 198 HA 0.09 -0.12 0.31 -0.75 4.62 4.15 2kfoA12 PHE 198 HB2 0.09 0.16 -0.13 -0.04 3.15 3.23 2kfoA12 PHE 198 HB3 0.11 -0.06 -0.06 -0.04 3.06 3.01 2kfoA12 PHE 198 HD2 0.18 0.03 -0.16 -0.04 7.28 7.28 2kfoA12 PHE 198 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 2kfoA12 PHE 198 HZ -0.03 0.27 -0.01 -0.04 7.32 7.51 2kfoA12 THR 199 H 0.15 0.02 0.06 -0.55 8.28 7.95 2kfoA12 THR 199 HA 0.08 0.25 0.47 -0.75 4.39 4.44 2kfoA12 THR 199 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 2kfoA12 THR 199 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 2kfoA12 GLU 200 H 0.04 0.23 0.16 -0.55 8.60 8.48 2kfoA12 GLU 200 HA 0.05 0.15 0.28 -0.75 4.29 4.01 2kfoA12 GLU 200 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 2kfoA12 GLU 200 HB3 0.01 -0.02 0.11 -0.04 1.99 2.04 2kfoA12 GLU 200 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.20 2kfoA12 GLU 200 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 2kfoA12 THR 201 H 0.03 0.11 -0.16 -0.55 8.28 7.72 2kfoA12 THR 201 HA 0.07 0.09 0.38 -0.75 4.39 4.17 2kfoA12 THR 201 HB -0.02 0.01 0.01 -0.04 4.32 4.27 2kfoA12 THR 201 HG23 -0.22 0.02 -0.06 -0.04 1.22 0.92 2kfoA12 ASP 202 H 0.17 0.13 -0.40 -0.55 8.40 7.75 2kfoA12 ASP 202 HA 0.48 0.08 0.34 -0.75 4.63 4.78 2kfoA12 ASP 202 HB2 0.28 -0.14 0.09 -0.04 2.71 2.90 2kfoA12 ASP 202 HB3 0.56 0.07 -0.04 -0.04 2.70 3.25 2kfoA12 VAL 203 H 0.16 0.65 -0.17 -0.55 8.24 8.34 2kfoA12 VAL 203 HA -0.01 0.03 0.44 -0.75 4.13 3.84 2kfoA12 VAL 203 HB 0.06 0.02 0.05 -0.04 2.12 2.21 2kfoA12 VAL 203 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 2kfoA12 VAL 203 HG23 0.11 0.02 -0.10 -0.04 0.95 0.94 2kfoA12 LYS 204 H 0.03 0.60 -0.18 -0.55 8.42 8.31 2kfoA12 LYS 204 HA -0.02 0.02 0.34 -0.75 4.32 3.90 2kfoA12 LYS 204 HB2 0.02 0.13 0.14 -0.04 1.87 2.11 2kfoA12 LYS 204 HB3 -0.08 0.01 0.03 -0.04 1.79 1.70 2kfoA12 LYS 204 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 2kfoA12 LYS 204 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2kfoA12 LYS 204 HD2 0.03 0.00 0.00 -0.04 1.69 1.69 2kfoA12 LYS 204 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.69 2kfoA12 LYS 204 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 2kfoA12 LYS 204 HE3 -0.15 0.01 -0.04 -0.04 2.99 2.77 2kfoA12 MET 205 H -0.09 0.37 -0.27 -0.55 8.47 7.93 2kfoA12 MET 205 HA -0.15 0.00 0.60 -0.75 4.52 4.23 2kfoA12 MET 205 HB2 -0.23 0.19 0.15 -0.04 2.15 2.23 2kfoA12 MET 205 HB3 -0.22 -0.02 0.02 -0.04 2.03 1.77 2kfoA12 MET 205 HG2 0.13 0.19 0.09 -0.04 2.63 3.00 2kfoA12 MET 205 HG3 0.25 -0.03 0.00 -0.04 2.56 2.74 2kfoA12 MET 205 HE3 -0.43 -0.03 -0.01 -0.04 2.10 1.59 2kfoA12 MET 206 H -0.23 0.59 0.00 -0.55 8.47 8.29 2kfoA12 MET 206 HA -0.42 -0.01 0.28 -0.75 4.52 3.63 2kfoA12 MET 206 HB2 -0.28 0.13 0.15 -0.04 2.15 2.10 2kfoA12 MET 206 HB3 -0.21 0.04 0.12 -0.04 2.03 1.94 2kfoA12 MET 206 HG2 -0.26 -0.03 0.01 -0.04 2.63 2.31 2kfoA12 MET 206 HG3 -0.30 -0.02 0.10 -0.04 2.56 2.30 2kfoA12 MET 206 HE3 -0.51 -0.01 -0.02 -0.04 2.10 1.53 2kfoA12 GLU 207 H -0.10 0.68 -0.28 -0.55 8.60 8.35 2kfoA12 GLU 207 HA -0.09 0.01 0.42 -0.75 4.29 3.87 2kfoA12 GLU 207 HB2 -0.03 0.20 0.12 -0.04 2.09 2.33 2kfoA12 GLU 207 HB3 -0.05 -0.06 -0.02 -0.04 1.99 1.83 2kfoA12 GLU 207 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.20 2kfoA12 GLU 207 HG3 -0.05 0.11 -0.06 -0.04 2.34 2.30 2kfoA12 ARG 208 H -0.05 0.44 -0.17 -0.55 8.46 8.13 2kfoA12 ARG 208 HA -0.11 0.01 0.44 -0.75 4.34 3.93 2kfoA12 ARG 208 HB2 -0.12 0.19 0.18 -0.04 1.90 2.11 2kfoA12 ARG 208 HB3 -0.30 -0.07 0.02 -0.04 1.80 1.41 2kfoA12 ARG 208 HG2 0.00 0.06 0.07 -0.04 1.67 1.76 2kfoA12 ARG 208 HG3 -0.20 -0.06 0.06 -0.04 1.67 1.43 2kfoA12 ARG 208 HD2 -0.18 -0.03 0.05 -0.04 3.22 3.01 2kfoA12 ARG 208 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.08 2kfoA12 VAL 209 H -0.18 0.47 -0.13 -0.55 8.24 7.85 2kfoA12 VAL 209 HA -0.13 -0.00 0.43 -0.75 4.13 3.67 2kfoA12 VAL 209 HB -0.24 0.01 0.10 -0.04 2.12 1.95 2kfoA12 VAL 209 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 2kfoA12 VAL 209 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.69 2kfoA12 VAL 210 H -0.13 0.77 0.08 -0.55 8.24 8.41 2kfoA12 VAL 210 HA -0.06 0.05 0.45 -0.75 4.13 3.81 2kfoA12 VAL 210 HB -0.05 -0.05 0.11 -0.04 2.12 2.08 2kfoA12 VAL 210 HG13 -0.13 0.03 0.03 -0.04 0.97 0.86 2kfoA12 VAL 210 HG23 -0.08 0.05 0.08 -0.04 0.95 0.96 2kfoA12 GLU 211 H -0.08 0.54 -0.26 -0.55 8.60 8.25 2kfoA12 GLU 211 HA -0.04 -0.04 0.37 -0.75 4.29 3.83 2kfoA12 GLU 211 HB2 -0.06 0.08 0.13 -0.04 2.09 2.20 2kfoA12 GLU 211 HB3 -0.08 0.08 0.27 -0.04 1.99 2.21 2kfoA12 GLU 211 HG2 -0.06 -0.01 -0.28 -0.04 2.34 1.96 2kfoA12 GLU 211 HG3 -0.04 -0.09 -0.04 -0.04 2.34 2.13 2kfoA12 GLN 212 H -0.08 0.75 -0.02 -0.55 8.47 8.57 2kfoA12 GLN 212 HA -0.06 -0.05 0.33 -0.75 4.36 3.83 2kfoA12 GLN 212 HB2 -0.08 0.14 0.14 -0.04 2.15 2.32 2kfoA12 GLN 212 HB3 -0.07 -0.04 0.06 -0.04 2.02 1.93 2kfoA12 GLN 212 HG2 -0.10 -0.10 0.07 -0.04 2.40 2.23 2kfoA12 GLN 212 HG3 -0.14 0.19 0.09 -0.04 2.39 2.48 2kfoA12 GLN 212 HE21 -0.11 -0.01 0.01 -0.04 6.97 6.82 2kfoA12 GLN 212 HE22 -0.10 -0.02 0.02 -0.04 7.69 7.54 2kfoA12 MET 213 H -0.05 0.49 -0.30 -0.55 8.47 8.06 2kfoA12 MET 213 HA -0.03 0.01 0.49 -0.75 4.52 4.24 2kfoA12 MET 213 HB2 -0.03 0.14 0.05 -0.04 2.15 2.27 2kfoA12 MET 213 HB3 -0.02 -0.08 -0.12 -0.04 2.03 1.76 2kfoA12 MET 213 HG2 -0.02 -0.09 -0.08 -0.04 2.63 2.39 2kfoA12 MET 213 HG3 -0.04 0.28 -0.03 -0.04 2.56 2.74 2kfoA12 MET 213 HE3 -0.04 -0.01 -0.36 -0.04 2.10 1.65 2kfoA12 CYS 214 H -0.01 0.79 -0.08 -0.55 8.50 8.66 2kfoA12 CYS 214 HA 0.11 -0.03 0.30 -0.75 4.58 4.20 2kfoA12 CYS 214 HB2 0.04 0.13 0.15 -0.04 2.97 3.25 2kfoA12 CYS 214 HB3 0.18 -0.12 -0.04 -0.04 2.97 2.94 2kfoA12 VAL 215 H -0.00 0.71 -0.13 -0.55 8.24 8.27 2kfoA12 VAL 215 HA -0.02 -0.06 0.46 -0.75 4.13 3.77 2kfoA12 VAL 215 HB -0.03 0.20 0.17 -0.04 2.12 2.42 2kfoA12 VAL 215 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.82 2kfoA12 VAL 215 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2kfoA12 THR 216 H -0.03 0.53 -0.09 -0.55 8.28 8.13 2kfoA12 THR 216 HA -0.07 -0.02 0.48 -0.75 4.39 4.04 2kfoA12 THR 216 HB -0.04 0.21 0.22 -0.04 4.32 4.68 2kfoA12 THR 216 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 2kfoA12 GLN 217 H -0.04 0.72 -0.11 -0.55 8.47 8.48 2kfoA12 GLN 217 HA -0.13 0.03 0.23 -0.75 4.36 3.73 2kfoA12 GLN 217 HB2 -0.05 0.12 -0.00 -0.04 2.15 2.18 2kfoA12 GLN 217 HB3 -0.01 0.00 0.03 -0.04 2.02 2.01 2kfoA12 GLN 217 HG2 -0.19 -0.03 -0.15 -0.04 2.40 1.99 2kfoA12 GLN 217 HG3 -0.72 -0.03 -0.18 -0.04 2.39 1.42 2kfoA12 GLN 217 HE21 -0.19 -0.06 0.02 -0.04 6.97 6.70 2kfoA12 GLN 217 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.63 2kfoA12 TYR 218 H -0.15 0.72 -0.17 -0.55 8.29 8.14 2kfoA12 TYR 218 HA -1.18 -0.02 0.43 -0.75 4.56 3.03 2kfoA12 TYR 218 HB2 -1.38 0.01 0.11 -0.04 3.06 1.76 2kfoA12 TYR 218 HB3 -0.47 0.19 0.22 -0.04 2.98 2.87 2kfoA12 TYR 218 HD2 -0.94 0.04 -0.00 -0.04 7.15 6.20 2kfoA12 TYR 218 HE2 -0.22 -0.00 -0.11 -0.04 6.85 6.48 2kfoA12 GLN 219 H -0.17 0.57 -0.08 -0.55 8.47 8.24 2kfoA12 GLN 219 HA -0.44 -0.06 0.35 -0.75 4.36 3.45 2kfoA12 GLN 219 HB2 -0.13 0.16 0.22 -0.04 2.15 2.36 2kfoA12 GLN 219 HB3 -0.15 -0.04 0.06 -0.04 2.02 1.85 2kfoA12 GLN 219 HG2 -0.13 -0.07 0.05 -0.04 2.40 2.21 2kfoA12 GLN 219 HG3 -0.05 0.07 0.12 -0.04 2.39 2.49 2kfoA12 GLN 219 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 2kfoA12 GLN 219 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.53 2kfoA12 LYS 220 H -0.19 0.72 -0.18 -0.55 8.42 8.23 2kfoA12 LYS 220 HA -0.10 -0.01 0.33 -0.75 4.32 3.79 2kfoA12 LYS 220 HB2 -0.13 0.11 0.09 -0.04 1.87 1.90 2kfoA12 LYS 220 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.62 2kfoA12 LYS 220 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.31 2kfoA12 LYS 220 HG3 -0.09 0.11 0.01 -0.04 1.46 1.46 2kfoA12 LYS 220 HD2 -0.05 -0.01 -0.14 -0.04 1.69 1.44 2kfoA12 LYS 220 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.56 2kfoA12 LYS 220 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2kfoA12 LYS 220 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 2kfoA12 GLU 221 H -0.27 0.46 -0.26 -0.55 8.60 7.99 2kfoA12 GLU 221 HA -0.04 0.13 0.63 -0.75 4.29 4.26 2kfoA12 GLU 221 HB2 -0.25 0.05 0.10 -0.04 2.09 1.96 2kfoA12 GLU 221 HB3 0.00 -0.10 0.01 -0.04 1.99 1.87 2kfoA12 GLU 221 HG2 -0.19 0.14 -0.04 -0.04 2.34 2.20 2kfoA12 GLU 221 HG3 -0.25 -0.08 -0.08 -0.04 2.34 1.89 2kfoA12 SER 222 H -0.47 0.74 0.01 -0.55 8.46 8.19 2kfoA12 SER 222 HA -0.78 0.01 0.37 -0.75 4.49 3.33 2kfoA12 SER 222 HB2 -0.66 -0.05 0.04 -0.04 3.95 3.24 2kfoA12 SER 222 HB3 -0.99 0.10 0.02 -0.04 3.93 3.01 2kfoA12 GLN 223 H -0.15 0.56 -0.18 -0.55 8.47 8.15 2kfoA12 GLN 223 HA 0.10 -0.01 0.24 -0.75 4.36 3.94 2kfoA12 GLN 223 HB2 0.09 -0.05 0.15 -0.04 2.15 2.31 2kfoA12 GLN 223 HB3 -0.08 -0.00 0.10 -0.04 2.02 1.99 2kfoA12 GLN 223 HG2 -0.07 0.16 -0.00 -0.04 2.40 2.45 2kfoA12 GLN 223 HG3 0.02 0.04 -0.24 -0.04 2.39 2.17 2kfoA12 GLN 223 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2kfoA12 GLN 223 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.61 2kfoA12 ALA 224 H 0.11 0.37 -1.16 -0.55 8.40 7.17 2kfoA12 ALA 224 HA 0.08 -0.04 0.75 -0.75 4.34 4.38 2kfoA12 ALA 224 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 2kfoA12 TYR 225 H 0.39 0.49 0.20 -0.55 8.29 8.82 2kfoA12 TYR 225 HA 0.04 0.18 0.82 -0.75 4.56 4.84 2kfoA12 TYR 225 HB2 0.06 -0.04 0.10 -0.04 3.06 3.14 2kfoA12 TYR 225 HB3 0.04 0.11 -0.07 -0.04 2.98 3.03 2kfoA12 TYR 225 HD2 0.11 0.01 -0.15 -0.04 7.15 7.08 2kfoA12 TYR 225 HE2 0.07 0.12 -0.09 -0.04 6.85 6.91 2kfoA12 TYR 226 H 0.43 0.08 0.15 -0.55 8.29 8.40 2kfoA12 TYR 226 HA -0.18 0.21 0.61 -0.75 4.56 4.45 2kfoA12 TYR 226 HB2 0.05 0.03 0.06 -0.04 3.06 3.16 2kfoA12 TYR 226 HB3 0.26 0.12 0.10 -0.04 2.98 3.41 2kfoA12 TYR 226 HD2 0.04 0.07 0.03 -0.04 7.15 7.25 2kfoA12 TYR 226 HE2 0.00 0.12 0.04 -0.04 6.85 6.98 2kfoA12 ASP 227 H -1.06 0.09 0.04 -0.55 8.40 6.92 2kfoA12 ASP 227 HA -0.46 0.18 0.38 -0.75 4.63 3.98 2kfoA12 ASP 227 HB2 -1.24 0.03 0.08 -0.04 2.71 1.54 2kfoA12 ASP 227 HB3 -0.36 -0.09 -0.10 -0.04 2.70 2.11 2kfoA12 GLY 228 H -0.16 0.01 -0.67 -0.55 8.43 7.07 2kfoA12 GLY 228 HA2 -0.05 0.09 0.08 -0.51 4.01 3.63 2kfoA12 GLY 228 HA3 -0.07 0.16 0.53 -0.51 4.01 4.11 2kfoA12 ARG 229 H -0.09 -0.11 -0.25 -0.55 8.46 7.45 2kfoA12 ARG 229 HA -0.03 -0.02 0.32 -0.75 4.34 3.85 2kfoA12 ARG 229 HB2 0.01 0.00 0.16 -0.04 1.90 2.04 2kfoA12 ARG 229 HB3 0.03 0.03 0.19 -0.04 1.80 2.01 2kfoA12 ARG 229 HG2 0.03 0.15 -0.12 -0.04 1.67 1.69 2kfoA12 ARG 229 HG3 0.00 0.17 -0.49 -0.04 1.67 1.31 2kfoA12 ARG 229 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 2kfoA12 ARG 229 HD3 0.02 -0.00 0.05 -0.04 3.22 3.24 2kfoA12 ARG 230 H -0.06 0.07 -0.15 -0.55 8.46 7.76 2kfoA12 ARG 230 HA -0.02 0.27 0.45 -0.75 4.34 4.28 2kfoA12 ARG 230 HB2 -0.05 -0.04 0.01 -0.04 1.90 1.77 2kfoA12 ARG 230 HB3 -0.03 -0.05 0.13 -0.04 1.80 1.81 2kfoA12 ARG 230 HG2 -0.04 0.17 -0.21 -0.04 1.67 1.55 2kfoA12 ARG 230 HG3 -0.08 0.01 -0.41 -0.04 1.67 1.15 2kfoA12 ARG 230 HD2 -0.06 -0.04 0.00 -0.04 3.22 3.08 2kfoA12 ARG 230 HD3 -0.04 -0.07 0.00 -0.04 3.22 3.07 2kfoA12 SER 231 H -0.01 0.17 -0.70 -0.55 8.46 7.38 2kfoA12 SER 231 HA -0.00 0.05 0.71 -0.75 4.49 4.49 2kfoA12 SER 231 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 2kfoA12 SER 231 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2kfoA12 SER 232 H -0.01 0.41 -0.15 -0.55 8.46 8.17 2kfoA12 SER 232 HA 0.00 0.13 0.19 -0.75 4.49 4.06 2kfoA12 SER 232 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.93 2kfoA12 SER 232 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91