============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 11.911 2.975 -3.492 -99.200 -91.000 HIS 16 0.900 19.971 -2.177 -32.683 -99.200 -91.000 PHE 17 1.000 27.271 -4.571 -29.742 -99.200 -91.000 TYR 21 0.840 36.351 3.264 -33.822 -99.200 -91.000 TYR 25 0.840 35.968 0.661 -21.195 -99.200 -91.000 TYR 26 0.840 27.206 -3.160 -24.413 -99.200 -91.000 HIS 31 0.900 29.886 -10.789 -17.729 -99.200 -91.000 TYR 33 0.840 22.132 -6.858 -18.170 -99.200 -91.000 TYR 38 0.840 14.390 0.592 -8.244 -99.200 -91.000 TYR 39 0.840 7.378 0.832 -12.741 -99.200 -91.000 TYR 45 0.840 -1.862 17.834 -18.756 -99.200 -91.000 PHE 51 1.000 4.103 8.506 -17.020 -99.200 -91.000 HIS 53 0.900 12.101 8.393 -24.817 -99.200 -91.000 HIS 63 0.900 22.926 2.417 -11.317 -99.200 -91.000 PHE 74 1.000 27.264 9.036 -12.163 -99.200 -91.000 TYR 94 0.840 5.337 -0.067 -21.012 -99.200 -91.000 TYR 101 0.840 10.874 -2.237 -31.527 -99.200 -91.000 TYR 102 0.840 6.619 -10.613 -37.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1dA12 LEU 125 H 0.03 0.10 -0.03 -0.55 8.37 7.92 2k1dA12 LEU 125 HA 0.03 -0.09 0.20 -0.75 4.35 3.73 2k1dA12 LEU 125 HB2 0.03 -0.00 0.04 -0.04 1.64 1.66 2k1dA12 LEU 125 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.61 2k1dA12 LEU 125 HG 0.03 -0.01 -0.04 -0.04 1.64 1.58 2k1dA12 LEU 125 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2k1dA12 LEU 125 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 2k1dA12 GLY 126 H 0.03 0.15 0.05 -0.55 8.43 8.11 2k1dA12 GLY 126 HA2 0.04 0.10 0.69 -0.51 4.01 4.33 2k1dA12 GLY 126 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 2k1dA12 GLY 127 H 0.06 0.15 0.12 -0.55 8.43 8.22 2k1dA12 GLY 127 HA2 -0.06 0.20 0.84 -0.51 4.01 4.48 2k1dA12 GLY 127 HA3 0.07 0.03 0.22 -0.51 4.01 3.81 2k1dA12 TYR 128 H 0.22 0.13 0.14 -0.55 8.29 8.23 2k1dA12 TYR 128 HA 0.06 0.16 0.99 -0.75 4.56 5.02 2k1dA12 TYR 128 HB2 0.05 -0.02 0.12 -0.04 3.06 3.17 2k1dA12 TYR 128 HB3 0.21 0.10 0.00 -0.04 2.98 3.24 2k1dA12 TYR 128 HD2 -0.09 -0.04 -0.08 -0.04 7.15 6.89 2k1dA12 TYR 128 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.59 2k1dA12 VAL 129 H -0.11 0.13 0.15 -0.55 8.24 7.86 2k1dA12 VAL 129 HA -0.03 0.04 0.48 -0.75 4.13 3.87 2k1dA12 VAL 129 HB -0.26 0.01 0.12 -0.04 2.12 1.96 2k1dA12 VAL 129 HG13 -0.62 -0.02 0.13 -0.04 0.97 0.42 2k1dA12 VAL 129 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 2k1dA12 LEU 130 H -0.02 0.19 0.18 -0.55 8.37 8.18 2k1dA12 LEU 130 HA -0.07 0.07 0.66 -0.75 4.35 4.25 2k1dA12 LEU 130 HB2 0.02 0.08 -0.28 -0.04 1.64 1.42 2k1dA12 LEU 130 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 2k1dA12 LEU 130 HG -0.02 0.04 0.06 -0.04 1.64 1.68 2k1dA12 LEU 130 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2k1dA12 LEU 130 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 2k1dA12 GLY 131 H -0.05 0.15 0.05 -0.55 8.43 8.03 2k1dA12 GLY 131 HA2 -0.01 0.15 0.73 -0.51 4.01 4.36 2k1dA12 GLY 131 HA3 -0.02 0.01 0.34 -0.51 4.01 3.84 2k1dA12 SER 132 H -0.03 0.25 0.22 -0.55 8.46 8.35 2k1dA12 SER 132 HA -0.02 0.08 0.45 -0.75 4.49 4.24 2k1dA12 SER 132 HB2 -0.01 -0.07 -0.33 -0.04 3.95 3.50 2k1dA12 SER 132 HB3 -0.01 0.13 0.09 -0.04 3.93 4.10 2k1dA12 ALA 133 H -0.02 0.09 0.16 -0.55 8.40 8.09 2k1dA12 ALA 133 HA -0.03 0.19 0.69 -0.75 4.34 4.43 2k1dA12 ALA 133 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2k1dA12 MET 134 H -0.00 0.22 0.15 -0.55 8.47 8.29 2k1dA12 MET 134 HA -0.01 0.17 0.80 -0.75 4.52 4.73 2k1dA12 MET 134 HB2 -0.02 0.04 -0.09 -0.04 2.15 2.04 2k1dA12 MET 134 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.97 2k1dA12 MET 134 HG2 -0.04 0.01 -0.14 -0.04 2.63 2.42 2k1dA12 MET 134 HG3 -0.02 0.14 -0.39 -0.04 2.56 2.24 2k1dA12 MET 134 HE3 -0.05 -0.00 -0.09 -0.04 2.10 1.92 2k1dA12 SER 135 H -0.01 0.13 0.08 -0.55 8.46 8.12 2k1dA12 SER 135 HA 0.01 0.01 0.40 -0.75 4.49 4.15 2k1dA12 SER 135 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2k1dA12 SER 135 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2k1dA12 ARG 136 H 0.03 0.11 0.10 -0.55 8.46 8.15 2k1dA12 ARG 136 HA 0.03 0.14 0.73 -0.75 4.34 4.48 2k1dA12 ARG 136 HB2 0.12 0.00 -0.20 -0.04 1.90 1.78 2k1dA12 ARG 136 HB3 0.28 -0.01 0.15 -0.04 1.80 2.18 2k1dA12 ARG 136 HG2 0.43 0.04 0.02 -0.04 1.67 2.12 2k1dA12 ARG 136 HG3 0.10 0.09 -0.05 -0.04 1.67 1.77 2k1dA12 ARG 136 HD2 0.08 -0.04 -0.03 -0.04 3.22 3.19 2k1dA12 ARG 136 HD3 0.11 -0.01 0.04 -0.04 3.22 3.32 2k1dA12 PRO 137 HA -0.06 0.07 0.38 -0.51 4.44 4.31 2k1dA12 PRO 137 HB2 -0.02 -0.00 0.10 -0.04 2.28 2.32 2k1dA12 PRO 137 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 2k1dA12 PRO 137 HG2 -0.01 0.10 -0.11 -0.04 2.03 1.98 2k1dA12 PRO 137 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 2k1dA12 PRO 137 HD2 -0.01 0.18 -0.07 -0.04 3.68 3.75 2k1dA12 PRO 137 HD3 -0.01 0.01 -0.19 -0.04 3.65 3.42 2k1dA12 ILE 138 H -0.03 0.05 0.10 -0.55 8.25 7.82 2k1dA12 ILE 138 HA 0.02 0.03 0.38 -0.75 4.18 3.85 2k1dA12 ILE 138 HB -0.04 -0.03 0.07 -0.04 1.89 1.84 2k1dA12 ILE 138 HG12 0.12 0.01 0.04 -0.04 1.49 1.61 2k1dA12 ILE 138 HG13 0.02 0.04 0.07 -0.04 1.21 1.30 2k1dA12 ILE 138 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.67 2k1dA12 ILE 138 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 2k1dA12 ILE 139 H 0.03 0.09 0.15 -0.55 8.25 7.97 2k1dA12 ILE 139 HA -0.04 0.16 0.70 -0.75 4.18 4.26 2k1dA12 ILE 139 HB 0.02 0.12 0.01 -0.04 1.89 2.00 2k1dA12 ILE 139 HG12 -0.07 0.09 -0.16 -0.04 1.49 1.31 2k1dA12 ILE 139 HG13 -0.03 -0.15 0.08 -0.04 1.21 1.06 2k1dA12 ILE 139 HG23 -0.14 -0.00 -0.10 -0.04 0.93 0.65 2k1dA12 ILE 139 HD13 0.00 -0.03 -0.25 -0.04 0.88 0.55 2k1dA12 HIS 140 H 0.07 0.16 0.07 -0.55 8.41 8.16 2k1dA12 HIS 140 HA -0.30 -0.03 0.32 -0.75 4.63 3.87 2k1dA12 HIS 140 HB2 -0.07 0.02 0.12 -0.04 3.26 3.30 2k1dA12 HIS 140 HB3 -0.06 -0.02 -0.07 -0.04 3.20 3.01 2k1dA12 HIS 140 HD2 -0.09 0.03 -0.01 -0.04 6.97 6.86 2k1dA12 HIS 140 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2k1dA12 PHE 141 H -0.62 0.11 0.21 -0.55 8.34 7.48 2k1dA12 PHE 141 HA -0.22 0.12 0.36 -0.75 4.62 4.13 2k1dA12 PHE 141 HB2 -0.04 -0.19 0.15 -0.04 3.15 3.03 2k1dA12 PHE 141 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.04 2k1dA12 PHE 141 HD2 -0.07 -0.04 0.03 -0.04 7.28 7.15 2k1dA12 PHE 141 HE2 0.24 0.00 -0.01 -0.04 7.38 7.58 2k1dA12 PHE 141 HZ 0.09 0.01 -0.01 -0.04 7.32 7.37 2k1dA12 GLY 142 H 0.16 0.09 -0.05 -0.55 8.43 8.09 2k1dA12 GLY 142 HA2 0.07 0.03 0.27 -0.51 4.01 3.87 2k1dA12 GLY 142 HA3 0.06 0.29 0.74 -0.51 4.01 4.59 2k1dA12 SER 143 H 0.12 0.16 -0.36 -0.55 8.46 7.84 2k1dA12 SER 143 HA 0.07 0.17 0.69 -0.75 4.49 4.67 2k1dA12 SER 143 HB2 0.09 0.19 -0.29 -0.04 3.95 3.91 2k1dA12 SER 143 HB3 0.12 -0.24 0.02 -0.04 3.93 3.78 2k1dA12 ASP 144 H -0.06 0.27 0.14 -0.55 8.40 8.20 2k1dA12 ASP 144 HA -0.15 0.13 0.46 -0.75 4.63 4.31 2k1dA12 ASP 144 HB2 -0.24 0.02 0.16 -0.04 2.71 2.60 2k1dA12 ASP 144 HB3 -0.46 0.07 -0.03 -0.04 2.70 2.23 2k1dA12 TYR 145 H -0.07 0.06 -0.12 -0.55 8.29 7.62 2k1dA12 TYR 145 HA 0.00 0.18 0.49 -0.75 4.56 4.47 2k1dA12 TYR 145 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 2k1dA12 TYR 145 HB3 0.00 0.08 0.03 -0.04 2.98 3.05 2k1dA12 TYR 145 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 2k1dA12 TYR 145 HE2 -0.00 0.04 0.02 -0.04 6.85 6.87 2k1dA12 GLU 146 H 0.16 0.04 -0.22 -0.55 8.60 8.03 2k1dA12 GLU 146 HA 0.14 0.10 0.46 -0.75 4.29 4.24 2k1dA12 GLU 146 HB2 0.10 0.04 0.02 -0.04 2.09 2.21 2k1dA12 GLU 146 HB3 0.12 0.06 0.00 -0.04 1.99 2.13 2k1dA12 GLU 146 HG2 0.09 -0.02 -0.03 -0.04 2.34 2.33 2k1dA12 GLU 146 HG3 0.10 -0.02 -0.01 -0.04 2.34 2.37 2k1dA12 ASP 147 H 0.01 0.35 -0.34 -0.55 8.40 7.88 2k1dA12 ASP 147 HA 0.03 0.04 0.36 -0.75 4.63 4.30 2k1dA12 ASP 147 HB2 -0.44 -0.05 0.11 -0.04 2.71 2.29 2k1dA12 ASP 147 HB3 -0.23 0.13 0.14 -0.04 2.70 2.71 2k1dA12 ARG 148 H 0.02 0.26 -0.55 -0.55 8.46 7.63 2k1dA12 ARG 148 HA -0.02 0.09 0.44 -0.75 4.34 4.10 2k1dA12 ARG 148 HB2 0.08 0.18 0.18 -0.04 1.90 2.30 2k1dA12 ARG 148 HB3 0.06 -0.01 0.01 -0.04 1.80 1.83 2k1dA12 ARG 148 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 2k1dA12 ARG 148 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 2k1dA12 ARG 148 HD2 -0.05 -0.03 0.03 -0.04 3.22 3.14 2k1dA12 ARG 148 HD3 0.04 0.07 0.19 -0.04 3.22 3.48 2k1dA12 TYR 149 H 0.22 0.24 -0.06 -0.55 8.29 8.13 2k1dA12 TYR 149 HA 0.04 0.10 0.50 -0.75 4.56 4.44 2k1dA12 TYR 149 HB2 0.06 0.01 0.14 -0.04 3.06 3.24 2k1dA12 TYR 149 HB3 0.09 0.04 0.03 -0.04 2.98 3.10 2k1dA12 TYR 149 HD2 0.06 -0.00 -0.03 -0.04 7.15 7.14 2k1dA12 TYR 149 HE2 0.04 0.00 0.00 -0.04 6.85 6.85 2k1dA12 TYR 150 H 0.27 0.56 -0.23 -0.55 8.29 8.34 2k1dA12 TYR 150 HA 0.10 0.00 0.44 -0.75 4.56 4.35 2k1dA12 TYR 150 HB2 0.16 0.00 0.03 -0.04 3.06 3.21 2k1dA12 TYR 150 HB3 0.11 0.09 0.10 -0.04 2.98 3.24 2k1dA12 TYR 150 HD2 0.30 0.00 -0.03 -0.04 7.15 7.39 2k1dA12 TYR 150 HE2 0.19 0.02 -0.05 -0.04 6.85 6.97 2k1dA12 ARG 151 H 0.03 0.36 -0.51 -0.55 8.46 7.79 2k1dA12 ARG 151 HA -0.13 0.02 0.37 -0.75 4.34 3.84 2k1dA12 ARG 151 HB2 -0.04 0.24 0.22 -0.04 1.90 2.28 2k1dA12 ARG 151 HB3 -0.07 -0.00 -0.02 -0.04 1.80 1.67 2k1dA12 ARG 151 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.61 2k1dA12 ARG 151 HG3 -0.04 -0.03 0.10 -0.04 1.67 1.66 2k1dA12 ARG 151 HD2 -0.05 0.15 0.09 -0.04 3.22 3.37 2k1dA12 ARG 151 HD3 -0.06 -0.04 0.03 -0.04 3.22 3.11 2k1dA12 GLU 152 H -0.15 0.32 -0.46 -0.55 8.60 7.76 2k1dA12 GLU 152 HA -0.13 0.15 0.68 -0.75 4.29 4.23 2k1dA12 GLU 152 HB2 -0.30 0.09 0.07 -0.04 2.09 1.91 2k1dA12 GLU 152 HB3 -0.17 -0.01 0.08 -0.04 1.99 1.85 2k1dA12 GLU 152 HG2 -0.15 -0.04 -0.11 -0.04 2.34 2.01 2k1dA12 GLU 152 HG3 -0.24 0.03 0.05 -0.04 2.34 2.14 2k1dA12 ASN 153 H -0.13 0.19 -0.16 -0.55 8.53 7.88 2k1dA12 ASN 153 HA 0.02 0.10 0.51 -0.75 4.76 4.64 2k1dA12 ASN 153 HB2 0.13 0.01 0.20 -0.04 2.88 3.18 2k1dA12 ASN 153 HB3 0.18 -0.00 -0.03 -0.04 2.79 2.89 2k1dA12 ASN 153 HD21 -0.09 0.24 0.10 -0.04 7.03 7.24 2k1dA12 ASN 153 HD22 0.03 -0.07 -0.04 -0.04 7.74 7.61 2k1dA12 MET 154 H -0.43 0.68 -0.06 -0.55 8.47 8.11 2k1dA12 MET 154 HA -0.17 0.03 0.35 -0.75 4.52 3.98 2k1dA12 MET 154 HB2 -0.29 -0.02 0.05 -0.04 2.15 1.84 2k1dA12 MET 154 HB3 -0.86 0.02 0.08 -0.04 2.03 1.23 2k1dA12 MET 154 HG2 -0.09 0.07 -0.04 -0.04 2.63 2.54 2k1dA12 MET 154 HG3 -0.08 -0.02 -0.23 -0.04 2.56 2.19 2k1dA12 MET 154 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.02 2k1dA12 HIS 155 H 0.06 0.16 -0.66 -0.55 8.41 7.43 2k1dA12 HIS 155 HA 0.01 0.07 0.45 -0.75 4.63 4.41 2k1dA12 HIS 155 HB2 -0.04 0.11 0.07 -0.04 3.26 3.36 2k1dA12 HIS 155 HB3 0.00 0.01 -0.04 -0.04 3.20 3.13 2k1dA12 HIS 155 HD2 -0.07 0.04 -0.00 -0.04 6.97 6.89 2k1dA12 HIS 155 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2k1dA12 ARG 156 H 0.13 0.29 -0.39 -0.55 8.46 7.94 2k1dA12 ARG 156 HA 0.12 0.18 0.83 -0.75 4.34 4.70 2k1dA12 ARG 156 HB2 0.09 0.00 0.10 -0.04 1.90 2.05 2k1dA12 ARG 156 HB3 0.09 -0.06 0.13 -0.04 1.80 1.92 2k1dA12 ARG 156 HG2 0.07 -0.00 0.02 -0.04 1.67 1.71 2k1dA12 ARG 156 HG3 0.09 0.00 -0.18 -0.04 1.67 1.54 2k1dA12 ARG 156 HD2 0.06 -0.05 -0.00 -0.04 3.22 3.19 2k1dA12 ARG 156 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 2k1dA12 TYR 157 H 0.38 0.16 -0.45 -0.55 8.29 7.83 2k1dA12 TYR 157 HA 0.06 -0.06 0.31 -0.75 4.56 4.13 2k1dA12 TYR 157 HB2 0.08 -0.07 0.07 -0.04 3.06 3.10 2k1dA12 TYR 157 HB3 0.04 -0.02 0.15 -0.04 2.98 3.10 2k1dA12 TYR 157 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.99 2k1dA12 TYR 157 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.72 2k1dA12 PRO 158 HA -0.10 0.05 0.46 -0.51 4.44 4.35 2k1dA12 PRO 158 HB2 -0.05 0.01 -0.04 -0.04 2.28 2.16 2k1dA12 PRO 158 HB3 -0.08 0.02 0.09 -0.04 2.02 2.01 2k1dA12 PRO 158 HG2 0.03 0.02 -0.04 -0.04 2.03 2.01 2k1dA12 PRO 158 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 2k1dA12 PRO 158 HD2 0.19 0.06 0.20 -0.04 3.68 4.09 2k1dA12 PRO 158 HD3 0.06 0.09 0.19 -0.04 3.65 3.95 2k1dA12 ASN 159 H -0.17 0.16 0.13 -0.55 8.53 8.10 2k1dA12 ASN 159 HA -0.21 0.21 0.80 -0.75 4.76 4.81 2k1dA12 ASN 159 HB2 -0.17 -0.06 0.15 -0.04 2.88 2.75 2k1dA12 ASN 159 HB3 -0.58 0.14 -0.14 -0.04 2.79 2.18 2k1dA12 ASN 159 HD21 -0.07 -0.06 0.08 -0.04 7.03 6.93 2k1dA12 ASN 159 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.59 2k1dA12 GLN 160 H -0.07 0.17 -0.10 -0.55 8.47 7.93 2k1dA12 GLN 160 HA -0.14 0.13 0.68 -0.75 4.36 4.27 2k1dA12 GLN 160 HB2 0.02 -0.07 -0.05 -0.04 2.15 2.02 2k1dA12 GLN 160 HB3 -0.10 0.02 -0.11 -0.04 2.02 1.79 2k1dA12 GLN 160 HG2 -0.06 0.10 -0.28 -0.04 2.40 2.12 2k1dA12 GLN 160 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.24 2k1dA12 GLN 160 HE21 -0.09 0.45 0.22 -0.04 6.97 7.51 2k1dA12 GLN 160 HE22 -0.11 -0.09 0.02 -0.04 7.69 7.48 2k1dA12 VAL 161 H -0.24 0.23 0.09 -0.55 8.24 7.77 2k1dA12 VAL 161 HA -0.01 0.16 0.94 -0.75 4.13 4.46 2k1dA12 VAL 161 HB 0.05 0.04 -0.09 -0.04 2.12 2.08 2k1dA12 VAL 161 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.64 2k1dA12 VAL 161 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 2k1dA12 TYR 162 H 0.13 0.20 0.12 -0.55 8.29 8.19 2k1dA12 TYR 162 HA -0.30 0.16 0.99 -0.75 4.56 4.66 2k1dA12 TYR 162 HB2 -0.04 0.02 0.01 -0.04 3.06 3.01 2k1dA12 TYR 162 HB3 -0.13 0.03 -0.01 -0.04 2.98 2.82 2k1dA12 TYR 162 HD2 0.03 -0.03 -0.04 -0.04 7.15 7.07 2k1dA12 TYR 162 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 2k1dA12 TYR 163 H -0.53 0.24 0.19 -0.55 8.29 7.64 2k1dA12 TYR 163 HA -0.02 0.12 0.76 -0.75 4.56 4.66 2k1dA12 TYR 163 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.95 2k1dA12 TYR 163 HB3 -0.00 0.08 -0.11 -0.04 2.98 2.91 2k1dA12 TYR 163 HD2 0.00 0.02 -0.22 -0.04 7.15 6.91 2k1dA12 TYR 163 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 2k1dA12 ARG 164 H 0.06 0.14 0.01 -0.55 8.46 8.12 2k1dA12 ARG 164 HA 0.07 0.27 0.89 -0.75 4.34 4.81 2k1dA12 ARG 164 HB2 -0.02 0.02 0.04 -0.04 1.90 1.91 2k1dA12 ARG 164 HB3 -0.08 0.13 -0.04 -0.04 1.80 1.76 2k1dA12 ARG 164 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.55 2k1dA12 ARG 164 HG3 -0.02 -0.06 0.15 -0.04 1.67 1.70 2k1dA12 ARG 164 HD2 -0.09 0.05 -0.01 -0.04 3.22 3.12 2k1dA12 ARG 164 HD3 -0.05 -0.02 0.00 -0.04 3.22 3.12 2k1dA12 PRO 165 HA 0.22 -0.04 0.45 -0.51 4.44 4.56 2k1dA12 PRO 165 HB2 0.14 0.02 0.08 -0.04 2.28 2.48 2k1dA12 PRO 165 HB3 0.25 0.00 0.06 -0.04 2.02 2.30 2k1dA12 PRO 165 HG2 0.12 0.06 0.12 -0.04 2.03 2.29 2k1dA12 PRO 165 HG3 0.15 0.04 0.03 -0.04 2.03 2.21 2k1dA12 PRO 165 HD2 0.18 0.21 0.08 -0.04 3.68 4.10 2k1dA12 PRO 165 HD3 0.34 0.07 -0.26 -0.04 3.65 3.76 2k1dA12 MET 166 H 0.12 0.15 0.26 -0.55 8.47 8.45 2k1dA12 MET 166 HA 0.07 0.10 0.46 -0.75 4.52 4.40 2k1dA12 MET 166 HB2 0.05 0.05 -0.45 -0.04 2.15 1.75 2k1dA12 MET 166 HB3 0.04 0.02 0.07 -0.04 2.03 2.11 2k1dA12 MET 166 HG2 0.03 -0.01 0.04 -0.04 2.63 2.65 2k1dA12 MET 166 HG3 0.04 -0.03 0.11 -0.04 2.56 2.64 2k1dA12 MET 166 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 2k1dA12 ASP 167 H 0.16 -0.12 0.17 -0.55 8.40 8.06 2k1dA12 ASP 167 HA 0.08 0.25 0.95 -0.75 4.63 5.16 2k1dA12 ASP 167 HB2 0.13 -0.14 0.08 -0.04 2.71 2.74 2k1dA12 ASP 167 HB3 0.15 0.17 -0.03 -0.04 2.70 2.95 2k1dA12 GLU 168 H 0.21 -0.16 0.11 -0.55 8.60 8.21 2k1dA12 GLU 168 HA 0.03 -0.01 0.30 -0.75 4.29 3.85 2k1dA12 GLU 168 HB2 0.06 0.00 -0.44 -0.04 2.09 1.68 2k1dA12 GLU 168 HB3 0.08 0.12 0.08 -0.04 1.99 2.23 2k1dA12 GLU 168 HG2 0.01 -0.12 0.13 -0.04 2.34 2.31 2k1dA12 GLU 168 HG3 0.00 0.01 0.02 -0.04 2.34 2.32 2k1dA12 TYR 169 H 0.10 0.08 0.14 -0.55 8.29 8.05 2k1dA12 TYR 169 HA -0.01 -0.02 0.36 -0.75 4.56 4.13 2k1dA12 TYR 169 HB2 0.01 -0.02 -0.02 -0.04 3.06 2.99 2k1dA12 TYR 169 HB3 0.03 0.25 0.06 -0.04 2.98 3.27 2k1dA12 TYR 169 HD2 0.01 0.01 0.06 -0.04 7.15 7.19 2k1dA12 TYR 169 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2k1dA12 SER 170 H -0.09 0.14 -0.01 -0.55 8.46 7.96 2k1dA12 SER 170 HA -0.17 0.10 0.49 -0.75 4.49 4.16 2k1dA12 SER 170 HB2 0.12 0.29 -0.33 -0.04 3.95 3.99 2k1dA12 SER 170 HB3 0.17 -0.08 -0.23 -0.04 3.93 3.74 2k1dA12 ASN 171 H -0.06 0.17 0.12 -0.55 8.53 8.21 2k1dA12 ASN 171 HA -0.10 0.15 0.57 -0.75 4.76 4.62 2k1dA12 ASN 171 HB2 -0.04 0.05 0.16 -0.04 2.88 3.01 2k1dA12 ASN 171 HB3 -0.05 -0.14 0.04 -0.04 2.79 2.60 2k1dA12 ASN 171 HD21 -0.04 -0.07 0.05 -0.04 7.03 6.93 2k1dA12 ASN 171 HD22 -0.04 0.09 0.03 -0.04 7.74 7.77 2k1dA12 GLN 172 H -0.12 0.21 0.20 -0.55 8.47 8.21 2k1dA12 GLN 172 HA -0.20 0.13 0.40 -0.75 4.36 3.94 2k1dA12 GLN 172 HB2 -0.18 0.07 0.16 -0.04 2.15 2.16 2k1dA12 GLN 172 HB3 -0.14 -0.03 0.14 -0.04 2.02 1.95 2k1dA12 GLN 172 HG2 -0.24 -0.01 -0.10 -0.04 2.40 2.01 2k1dA12 GLN 172 HG3 -0.28 0.04 0.04 -0.04 2.39 2.14 2k1dA12 GLN 172 HE21 -0.16 -0.04 -0.12 -0.04 6.97 6.61 2k1dA12 GLN 172 HE22 -0.17 0.04 -0.03 -0.04 7.69 7.48 2k1dA12 ASN 173 H -0.07 0.10 -0.06 -0.55 8.53 7.95 2k1dA12 ASN 173 HA -0.11 0.12 0.36 -0.75 4.76 4.38 2k1dA12 ASN 173 HB2 -0.05 0.01 0.11 -0.04 2.88 2.90 2k1dA12 ASN 173 HB3 -0.03 0.01 -0.02 -0.04 2.79 2.71 2k1dA12 ASN 173 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.96 2k1dA12 ASN 173 HD22 -0.01 0.06 0.00 -0.04 7.74 7.75 2k1dA12 ASN 174 H -0.00 0.03 -0.44 -0.55 8.53 7.57 2k1dA12 ASN 174 HA 0.06 0.07 0.40 -0.75 4.76 4.54 2k1dA12 ASN 174 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 2k1dA12 ASN 174 HB3 0.10 0.06 -0.06 -0.04 2.79 2.85 2k1dA12 ASN 174 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 2k1dA12 ASN 174 HD22 0.02 0.04 0.02 -0.04 7.74 7.79 2k1dA12 PHE 175 H 0.21 0.40 -0.23 -0.55 8.34 8.16 2k1dA12 PHE 175 HA -0.01 0.00 0.36 -0.75 4.62 4.22 2k1dA12 PHE 175 HB2 -0.06 0.10 0.18 -0.04 3.15 3.33 2k1dA12 PHE 175 HB3 -0.03 0.02 -0.06 -0.04 3.06 2.95 2k1dA12 PHE 175 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.15 2k1dA12 PHE 175 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.27 2k1dA12 PHE 175 HZ 0.01 -0.18 0.01 -0.04 7.32 7.11 2k1dA12 VAL 176 H 0.03 0.39 -0.30 -0.55 8.24 7.81 2k1dA12 VAL 176 HA 0.09 0.05 0.36 -0.75 4.13 3.88 2k1dA12 VAL 176 HB -0.29 0.14 0.16 -0.04 2.12 2.09 2k1dA12 VAL 176 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2k1dA12 VAL 176 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2k1dA12 HIS 177 H -0.19 0.34 -0.10 -0.55 8.41 7.91 2k1dA12 HIS 177 HA 0.02 0.08 0.46 -0.75 4.63 4.43 2k1dA12 HIS 177 HB2 0.02 0.08 0.14 -0.04 3.26 3.46 2k1dA12 HIS 177 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2k1dA12 HIS 177 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.88 2k1dA12 HIS 177 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2k1dA12 ASN 178 H 0.05 0.56 -0.14 -0.55 8.53 8.45 2k1dA12 ASN 178 HA -0.00 0.01 0.43 -0.75 4.76 4.45 2k1dA12 ASN 178 HB2 -0.08 0.18 0.13 -0.04 2.88 3.07 2k1dA12 ASN 178 HB3 -0.23 0.02 0.00 -0.04 2.79 2.54 2k1dA12 ASN 178 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 2k1dA12 ASN 178 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 2k1dA12 CYS 179 H -0.01 0.65 -0.21 -0.55 8.50 8.38 2k1dA12 CYS 179 HA 0.01 -0.02 0.44 -0.75 4.58 4.26 2k1dA12 CYS 179 HB2 0.05 0.25 0.16 -0.04 2.97 3.39 2k1dA12 CYS 179 HB3 0.09 -0.04 0.00 -0.04 2.97 2.98 2k1dA12 VAL 180 H 0.05 0.34 -0.53 -0.55 8.24 7.55 2k1dA12 VAL 180 HA 0.03 0.06 0.45 -0.75 4.13 3.92 2k1dA12 VAL 180 HB 0.05 0.19 0.15 -0.04 2.12 2.47 2k1dA12 VAL 180 HG13 0.01 -0.01 0.04 -0.04 0.97 0.98 2k1dA12 VAL 180 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 2k1dA12 ASN 181 H 0.01 0.39 -0.16 -0.55 8.53 8.22 2k1dA12 ASN 181 HA -0.01 0.04 0.52 -0.75 4.76 4.56 2k1dA12 ASN 181 HB2 0.00 0.04 0.17 -0.04 2.88 3.05 2k1dA12 ASN 181 HB3 -0.01 0.06 0.11 -0.04 2.79 2.91 2k1dA12 ASN 181 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 2k1dA12 ASN 181 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 2k1dA12 ILE 182 H 0.00 0.46 -0.03 -0.55 8.25 8.13 2k1dA12 ILE 182 HA -0.00 -0.00 0.41 -0.75 4.18 3.83 2k1dA12 ILE 182 HB 0.04 0.26 0.19 -0.04 1.89 2.34 2k1dA12 ILE 182 HG12 -0.03 0.20 0.12 -0.04 1.49 1.74 2k1dA12 ILE 182 HG13 -0.03 -0.08 0.04 -0.04 1.21 1.10 2k1dA12 ILE 182 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 2k1dA12 ILE 182 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.79 2k1dA12 THR 183 H 0.04 0.33 -0.39 -0.55 8.28 7.70 2k1dA12 THR 183 HA 0.16 -0.00 0.50 -0.75 4.39 4.29 2k1dA12 THR 183 HB 0.03 0.10 0.21 -0.04 4.32 4.62 2k1dA12 THR 183 HG23 0.08 -0.00 0.00 -0.04 1.22 1.26 2k1dA12 ILE 184 H -0.01 0.47 -0.02 -0.55 8.25 8.15 2k1dA12 ILE 184 HA -0.09 0.03 0.40 -0.75 4.18 3.76 2k1dA12 ILE 184 HB -0.06 0.06 0.14 -0.04 1.89 1.99 2k1dA12 ILE 184 HG12 -0.05 0.25 0.17 -0.04 1.49 1.82 2k1dA12 ILE 184 HG13 -0.08 -0.04 0.04 -0.04 1.21 1.09 2k1dA12 ILE 184 HG23 -0.21 -0.02 -0.06 -0.04 0.93 0.60 2k1dA12 ILE 184 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.58 2k1dA12 LYS 185 H -0.01 0.60 -0.22 -0.55 8.42 8.23 2k1dA12 LYS 185 HA -0.02 0.00 0.38 -0.75 4.32 3.93 2k1dA12 LYS 185 HB2 -0.01 0.14 0.12 -0.04 1.87 2.08 2k1dA12 LYS 185 HB3 -0.01 0.02 0.18 -0.04 1.79 1.94 2k1dA12 LYS 185 HG2 0.00 -0.04 0.00 -0.04 1.46 1.39 2k1dA12 LYS 185 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 2k1dA12 LYS 185 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2k1dA12 LYS 185 HD3 -0.01 0.04 -0.28 -0.04 1.68 1.39 2k1dA12 LYS 185 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2k1dA12 LYS 185 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2k1dA12 GLN 186 H -0.00 0.53 -0.02 -0.55 8.47 8.43 2k1dA12 GLN 186 HA -0.03 0.01 0.40 -0.75 4.36 3.99 2k1dA12 GLN 186 HB2 -0.08 0.17 0.14 -0.04 2.15 2.35 2k1dA12 GLN 186 HB3 -0.16 -0.07 0.05 -0.04 2.02 1.81 2k1dA12 GLN 186 HG2 -0.04 0.00 0.10 -0.04 2.40 2.42 2k1dA12 GLN 186 HG3 -0.11 -0.00 0.04 -0.04 2.39 2.27 2k1dA12 GLN 186 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.90 2k1dA12 GLN 186 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2k1dA12 HIS 187 H 0.08 0.35 -0.67 -0.55 8.41 7.63 2k1dA12 HIS 187 HA -0.03 -0.04 0.36 -0.75 4.63 4.17 2k1dA12 HIS 187 HB2 -0.04 0.19 0.20 -0.04 3.26 3.57 2k1dA12 HIS 187 HB3 -0.12 0.11 0.06 -0.04 3.20 3.21 2k1dA12 HIS 187 HD2 0.02 0.04 -0.01 -0.04 6.97 6.97 2k1dA12 HIS 187 HE1 0.02 0.02 -0.06 -0.04 7.75 7.68 2k1dA12 THR 188 H 0.02 0.60 -0.43 -0.55 8.28 7.93 2k1dA12 THR 188 HA 0.11 -0.02 0.36 -0.75 4.39 4.09 2k1dA12 THR 188 HB 0.05 0.07 0.17 -0.04 4.32 4.57 2k1dA12 THR 188 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.14 2k1dA12 VAL 189 H -0.03 0.60 -0.32 -0.55 8.24 7.94 2k1dA12 VAL 189 HA -0.02 0.05 0.47 -0.75 4.13 3.88 2k1dA12 VAL 189 HB -0.08 0.07 0.15 -0.04 2.12 2.22 2k1dA12 VAL 189 HG13 -0.06 -0.02 -0.03 -0.04 0.97 0.82 2k1dA12 VAL 189 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 2k1dA12 THR 190 H -0.13 0.28 -0.02 -0.55 8.28 7.86 2k1dA12 THR 190 HA -0.09 0.04 0.48 -0.75 4.39 4.07 2k1dA12 THR 190 HB -0.40 0.12 0.10 -0.04 4.32 4.10 2k1dA12 THR 190 HG23 -0.13 -0.01 0.01 -0.04 1.22 1.05 2k1dA12 THR 191 H -0.07 0.47 -0.36 -0.55 8.28 7.77 2k1dA12 THR 191 HA 0.03 -0.00 0.31 -0.75 4.39 3.98 2k1dA12 THR 191 HB 0.12 0.24 0.08 -0.04 4.32 4.72 2k1dA12 THR 191 HG23 0.23 -0.05 -0.01 -0.04 1.22 1.34 2k1dA12 THR 192 H -0.00 0.37 -0.61 -0.55 8.28 7.49 2k1dA12 THR 192 HA 0.02 0.05 0.47 -0.75 4.39 4.17 2k1dA12 THR 192 HB 0.00 -0.06 0.07 -0.04 4.32 4.29 2k1dA12 THR 192 HG23 0.01 0.03 0.10 -0.04 1.22 1.33 2k1dA12 THR 193 H -0.02 0.38 -0.15 -0.55 8.28 7.95 2k1dA12 THR 193 HA -0.01 0.04 0.43 -0.75 4.39 4.10 2k1dA12 THR 193 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 2k1dA12 THR 193 HG23 -0.03 -0.01 0.10 -0.04 1.22 1.23 2k1dA12 LYS 194 H 0.01 0.25 -0.45 -0.55 8.42 7.67 2k1dA12 LYS 194 HA 0.02 0.12 0.60 -0.75 4.32 4.30 2k1dA12 LYS 194 HB2 0.04 0.11 0.08 -0.04 1.87 2.07 2k1dA12 LYS 194 HB3 0.05 -0.06 0.04 -0.04 1.79 1.77 2k1dA12 LYS 194 HG2 0.03 0.01 -0.01 -0.04 1.46 1.44 2k1dA12 LYS 194 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 2k1dA12 LYS 194 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 2k1dA12 LYS 194 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.65 2k1dA12 LYS 194 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 2k1dA12 LYS 194 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2k1dA12 GLY 195 H 0.02 0.26 -0.41 -0.55 8.43 7.75 2k1dA12 GLY 195 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2k1dA12 GLY 195 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 2k1dA12 GLU 196 H 0.04 0.14 -0.44 -0.55 8.60 7.79 2k1dA12 GLU 196 HA 0.02 0.16 0.88 -0.75 4.29 4.60 2k1dA12 GLU 196 HB2 0.06 0.02 -0.08 -0.04 2.09 2.05 2k1dA12 GLU 196 HB3 0.06 -0.01 0.08 -0.04 1.99 2.08 2k1dA12 GLU 196 HG2 0.03 0.13 -0.07 -0.04 2.34 2.39 2k1dA12 GLU 196 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 2k1dA12 ASN 197 H 0.02 0.14 0.15 -0.55 8.53 8.29 2k1dA12 ASN 197 HA -0.03 0.25 0.90 -0.75 4.76 5.12 2k1dA12 ASN 197 HB2 -0.07 -0.04 -0.00 -0.04 2.88 2.73 2k1dA12 ASN 197 HB3 -0.26 -0.01 0.06 -0.04 2.79 2.54 2k1dA12 ASN 197 HD21 -0.17 -0.01 0.05 -0.04 7.03 6.86 2k1dA12 ASN 197 HD22 -0.07 0.01 -0.10 -0.04 7.74 7.55 2k1dA12 PHE 198 H -0.69 0.21 0.14 -0.55 8.34 7.45 2k1dA12 PHE 198 HA 0.06 0.16 0.96 -0.75 4.62 5.04 2k1dA12 PHE 198 HB2 0.04 -0.03 -0.03 -0.04 3.15 3.10 2k1dA12 PHE 198 HB3 0.07 0.09 -0.05 -0.04 3.06 3.12 2k1dA12 PHE 198 HD2 0.05 0.00 -0.12 -0.04 7.28 7.17 2k1dA12 PHE 198 HE2 0.04 0.03 -0.00 -0.04 7.38 7.40 2k1dA12 PHE 198 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2k1dA12 THR 199 H 0.16 0.13 0.18 -0.55 8.28 8.20 2k1dA12 THR 199 HA 0.03 0.28 0.78 -0.75 4.39 4.72 2k1dA12 THR 199 HB 0.03 -0.06 0.16 -0.04 4.32 4.42 2k1dA12 THR 199 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 2k1dA12 GLU 200 H 0.05 0.24 0.18 -0.55 8.60 8.53 2k1dA12 GLU 200 HA 0.09 0.14 0.37 -0.75 4.29 4.14 2k1dA12 GLU 200 HB2 0.04 0.07 0.08 -0.04 2.09 2.24 2k1dA12 GLU 200 HB3 0.04 0.07 0.14 -0.04 1.99 2.20 2k1dA12 GLU 200 HG2 0.02 -0.06 0.12 -0.04 2.34 2.37 2k1dA12 GLU 200 HG3 0.02 0.02 -0.15 -0.04 2.34 2.19 2k1dA12 THR 201 H 0.05 -0.00 -0.34 -0.55 8.28 7.44 2k1dA12 THR 201 HA 0.04 0.20 0.59 -0.75 4.39 4.47 2k1dA12 THR 201 HB 0.03 -0.01 0.03 -0.04 4.32 4.32 2k1dA12 THR 201 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 2k1dA12 ASP 202 H 0.09 -0.01 -0.09 -0.55 8.40 7.85 2k1dA12 ASP 202 HA 0.14 0.11 0.46 -0.75 4.63 4.59 2k1dA12 ASP 202 HB2 0.15 -0.17 0.23 -0.04 2.71 2.88 2k1dA12 ASP 202 HB3 0.15 0.12 0.04 -0.04 2.70 2.97 2k1dA12 VAL 203 H 0.13 0.66 -0.07 -0.55 8.24 8.41 2k1dA12 VAL 203 HA 0.02 0.06 0.35 -0.75 4.13 3.80 2k1dA12 VAL 203 HB 0.14 0.00 -0.03 -0.04 2.12 2.20 2k1dA12 VAL 203 HG13 0.10 -0.05 -0.11 -0.04 0.97 0.86 2k1dA12 VAL 203 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 2k1dA12 LYS 204 H 0.06 0.17 -0.63 -0.55 8.42 7.47 2k1dA12 LYS 204 HA 0.02 0.05 0.40 -0.75 4.32 4.03 2k1dA12 LYS 204 HB2 0.04 0.19 0.22 -0.04 1.87 2.28 2k1dA12 LYS 204 HB3 0.03 0.01 0.00 -0.04 1.79 1.80 2k1dA12 LYS 204 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2k1dA12 LYS 204 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2k1dA12 LYS 204 HD2 0.03 0.21 0.10 -0.04 1.69 1.99 2k1dA12 LYS 204 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 2k1dA12 LYS 204 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2k1dA12 LYS 204 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2k1dA12 MET 205 H 0.07 0.35 -0.18 -0.55 8.47 8.16 2k1dA12 MET 205 HA 0.02 0.07 0.43 -0.75 4.52 4.29 2k1dA12 MET 205 HB2 0.14 0.11 0.16 -0.04 2.15 2.52 2k1dA12 MET 205 HB3 0.12 -0.02 0.03 -0.04 2.03 2.12 2k1dA12 MET 205 HG2 0.07 -0.02 0.07 -0.04 2.63 2.71 2k1dA12 MET 205 HG3 0.14 0.02 0.08 -0.04 2.56 2.75 2k1dA12 MET 205 HE3 0.21 -0.03 -0.04 -0.04 2.10 2.20 2k1dA12 MET 206 H 0.06 0.47 -0.12 -0.55 8.47 8.34 2k1dA12 MET 206 HA 0.08 0.04 0.43 -0.75 4.52 4.32 2k1dA12 MET 206 HB2 -0.03 0.07 0.12 -0.04 2.15 2.28 2k1dA12 MET 206 HB3 -0.07 -0.01 0.02 -0.04 2.03 1.93 2k1dA12 MET 206 HG2 0.08 0.01 0.01 -0.04 2.63 2.68 2k1dA12 MET 206 HG3 0.06 0.07 0.01 -0.04 2.56 2.67 2k1dA12 MET 206 HE3 -0.14 -0.02 -0.06 -0.04 2.10 1.84 2k1dA12 GLU 207 H 0.00 0.48 -0.31 -0.55 8.60 8.23 2k1dA12 GLU 207 HA -0.02 0.00 0.37 -0.75 4.29 3.89 2k1dA12 GLU 207 HB2 -0.00 0.24 0.16 -0.04 2.09 2.45 2k1dA12 GLU 207 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 2k1dA12 GLU 207 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.30 2k1dA12 GLU 207 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 2k1dA12 ARG 208 H 0.01 0.39 -0.55 -0.55 8.46 7.75 2k1dA12 ARG 208 HA 0.01 0.02 0.53 -0.75 4.34 4.14 2k1dA12 ARG 208 HB2 -0.01 0.15 0.21 -0.04 1.90 2.21 2k1dA12 ARG 208 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.76 2k1dA12 ARG 208 HG2 -0.01 -0.09 0.08 -0.04 1.67 1.61 2k1dA12 ARG 208 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 2k1dA12 ARG 208 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 2k1dA12 ARG 208 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.09 2k1dA12 VAL 209 H 0.04 0.36 0.03 -0.55 8.24 8.12 2k1dA12 VAL 209 HA 0.06 0.01 0.43 -0.75 4.13 3.88 2k1dA12 VAL 209 HB 0.11 0.08 0.17 -0.04 2.12 2.44 2k1dA12 VAL 209 HG13 0.25 0.01 0.00 -0.04 0.97 1.20 2k1dA12 VAL 209 HG23 0.19 -0.02 0.05 -0.04 0.95 1.13 2k1dA12 VAL 210 H 0.02 0.51 -0.25 -0.55 8.24 7.98 2k1dA12 VAL 210 HA 0.01 0.06 0.39 -0.75 4.13 3.85 2k1dA12 VAL 210 HB 0.00 0.10 0.10 -0.04 2.12 2.28 2k1dA12 VAL 210 HG13 0.01 -0.00 0.00 -0.04 0.97 0.94 2k1dA12 VAL 210 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 2k1dA12 GLU 211 H 0.03 0.36 -0.32 -0.55 8.60 8.13 2k1dA12 GLU 211 HA 0.06 0.03 0.42 -0.75 4.29 4.05 2k1dA12 GLU 211 HB2 0.06 0.08 0.17 -0.04 2.09 2.36 2k1dA12 GLU 211 HB3 0.04 0.15 0.23 -0.04 1.99 2.37 2k1dA12 GLU 211 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.19 2k1dA12 GLU 211 HG3 0.12 -0.06 -0.04 -0.04 2.34 2.31 2k1dA12 GLN 212 H 0.02 0.49 -0.04 -0.55 8.47 8.39 2k1dA12 GLN 212 HA -0.02 -0.02 0.36 -0.75 4.36 3.92 2k1dA12 GLN 212 HB2 0.01 0.14 0.14 -0.04 2.15 2.39 2k1dA12 GLN 212 HB3 -0.02 0.03 -0.04 -0.04 2.02 1.95 2k1dA12 GLN 212 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 2k1dA12 GLN 212 HG3 -0.03 -0.00 0.01 -0.04 2.39 2.33 2k1dA12 GLN 212 HE21 -0.05 -0.01 -0.00 -0.04 6.97 6.87 2k1dA12 GLN 212 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2k1dA12 MET 213 H 0.01 0.43 -0.43 -0.55 8.47 7.94 2k1dA12 MET 213 HA -0.02 0.04 0.31 -0.75 4.52 4.09 2k1dA12 MET 213 HB2 0.01 0.17 0.11 -0.04 2.15 2.40 2k1dA12 MET 213 HB3 -0.02 -0.06 -0.14 -0.04 2.03 1.77 2k1dA12 MET 213 HG2 -0.00 -0.07 -0.04 -0.04 2.63 2.47 2k1dA12 MET 213 HG3 0.03 0.15 -0.01 -0.04 2.56 2.69 2k1dA12 MET 213 HE3 -0.02 0.02 -0.24 -0.04 2.10 1.82 2k1dA12 CYS 214 H -0.01 0.48 -0.30 -0.55 8.50 8.13 2k1dA12 CYS 214 HA -0.11 -0.00 0.39 -0.75 4.58 4.10 2k1dA12 CYS 214 HB2 0.02 0.14 0.16 -0.04 2.97 3.25 2k1dA12 CYS 214 HB3 0.04 -0.02 0.02 -0.04 2.97 2.97 2k1dA12 ILE 215 H -0.03 0.40 -0.30 -0.55 8.25 7.76 2k1dA12 ILE 215 HA 0.10 -0.03 0.54 -0.75 4.18 4.03 2k1dA12 ILE 215 HB -0.08 0.15 0.11 -0.04 1.89 2.04 2k1dA12 ILE 215 HG12 0.05 -0.09 -0.03 -0.04 1.49 1.37 2k1dA12 ILE 215 HG13 0.02 0.24 0.01 -0.04 1.21 1.43 2k1dA12 ILE 215 HG23 -0.12 -0.03 -0.03 -0.04 0.93 0.71 2k1dA12 ILE 215 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2k1dA12 THR 216 H -0.08 0.66 -0.04 -0.55 8.28 8.27 2k1dA12 THR 216 HA -0.08 -0.02 0.30 -0.75 4.39 3.84 2k1dA12 THR 216 HB -0.06 0.11 0.06 -0.04 4.32 4.39 2k1dA12 THR 216 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2k1dA12 GLN 217 H -0.20 0.32 -0.46 -0.55 8.47 7.59 2k1dA12 GLN 217 HA -0.14 0.01 0.33 -0.75 4.36 3.81 2k1dA12 GLN 217 HB2 -0.28 0.10 0.07 -0.04 2.15 2.00 2k1dA12 GLN 217 HB3 -0.80 0.03 0.02 -0.04 2.02 1.23 2k1dA12 GLN 217 HG2 -0.16 -0.04 0.02 -0.04 2.40 2.17 2k1dA12 GLN 217 HG3 -0.12 0.00 -0.00 -0.04 2.39 2.22 2k1dA12 GLN 217 HE21 -0.08 0.04 -0.04 -0.04 6.97 6.85 2k1dA12 GLN 217 HE22 -0.37 -0.05 -0.04 -0.04 7.69 7.18 2k1dA12 TYR 218 H -0.36 0.30 -0.27 -0.55 8.29 7.41 2k1dA12 TYR 218 HA -0.04 0.01 0.64 -0.75 4.56 4.41 2k1dA12 TYR 218 HB2 -0.05 0.08 0.24 -0.04 3.06 3.29 2k1dA12 TYR 218 HB3 -0.04 -0.16 0.10 -0.04 2.98 2.83 2k1dA12 TYR 218 HD2 -0.05 -0.02 0.03 -0.04 7.15 7.07 2k1dA12 TYR 218 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.67 2k1dA12 GLU 219 H 0.06 0.24 0.26 -0.55 8.60 8.61 2k1dA12 GLU 219 HA 0.01 0.18 0.44 -0.75 4.29 4.16 2k1dA12 GLU 219 HB2 0.00 -0.01 0.08 -0.04 2.09 2.13 2k1dA12 GLU 219 HB3 0.00 0.13 0.14 -0.04 1.99 2.23 2k1dA12 GLU 219 HG2 0.03 -0.21 0.16 -0.04 2.34 2.28 2k1dA12 GLU 219 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2k1dA12 ARG 220 H 0.06 0.08 -0.15 -0.55 8.46 7.89 2k1dA12 ARG 220 HA 0.02 0.09 0.36 -0.75 4.34 4.05 2k1dA12 ARG 220 HB2 0.01 -0.04 0.07 -0.04 1.90 1.89 2k1dA12 ARG 220 HB3 -0.00 0.05 -0.04 -0.04 1.80 1.76 2k1dA12 ARG 220 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 2k1dA12 ARG 220 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 2k1dA12 ARG 220 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2k1dA12 ARG 220 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 2k1dA12 GLU 221 H 0.06 0.16 -0.29 -0.55 8.60 7.98 2k1dA12 GLU 221 HA 0.07 0.03 0.37 -0.75 4.29 4.01 2k1dA12 GLU 221 HB2 0.04 0.31 0.14 -0.04 2.09 2.54 2k1dA12 GLU 221 HB3 0.01 0.01 -0.02 -0.04 1.99 1.94 2k1dA12 GLU 221 HG2 0.02 -0.11 0.03 -0.04 2.34 2.25 2k1dA12 GLU 221 HG3 0.08 0.04 0.05 -0.04 2.34 2.47 2k1dA12 SER 222 H -0.01 0.33 -0.23 -0.55 8.46 8.00 2k1dA12 SER 222 HA -0.11 0.02 0.35 -0.75 4.49 4.00 2k1dA12 SER 222 HB2 -0.07 0.03 0.07 -0.04 3.95 3.94 2k1dA12 SER 222 HB3 -0.02 0.11 0.19 -0.04 3.93 4.17 2k1dA12 GLN 223 H 0.03 0.55 -0.11 -0.55 8.47 8.39 2k1dA12 GLN 223 HA 0.05 0.01 0.38 -0.75 4.36 4.04 2k1dA12 GLN 223 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2k1dA12 GLN 223 HB3 0.03 0.06 0.03 -0.04 2.02 2.09 2k1dA12 GLN 223 HG2 -0.04 -0.01 0.08 -0.04 2.40 2.38 2k1dA12 GLN 223 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.31 2k1dA12 GLN 223 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 2k1dA12 GLN 223 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 2k1dA12 ALA 224 H 0.10 0.35 -0.43 -0.55 8.40 7.88 2k1dA12 ALA 224 HA 0.09 0.01 0.50 -0.75 4.34 4.19 2k1dA12 ALA 224 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 2k1dA12 TYR 225 H 0.31 0.50 -0.09 -0.55 8.29 8.46 2k1dA12 TYR 225 HA 0.02 0.00 0.32 -0.75 4.56 4.15 2k1dA12 TYR 225 HB2 0.04 0.19 0.20 -0.04 3.06 3.45 2k1dA12 TYR 225 HB3 0.03 -0.05 -0.07 -0.04 2.98 2.85 2k1dA12 TYR 225 HD2 0.01 0.05 -0.02 -0.04 7.15 7.15 2k1dA12 TYR 225 HE2 -0.03 -0.05 -0.04 -0.04 6.85 6.69 2k1dA12 TYR 226 H 0.27 0.28 -0.57 -0.55 8.29 7.71 2k1dA12 TYR 226 HA 0.05 -0.03 0.30 -0.75 4.56 4.13 2k1dA12 TYR 226 HB2 0.05 -0.00 0.10 -0.04 3.06 3.16 2k1dA12 TYR 226 HB3 0.03 0.10 0.04 -0.04 2.98 3.12 2k1dA12 TYR 226 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 2k1dA12 TYR 226 HE2 0.01 -0.03 0.00 -0.04 6.85 6.79 2k1dA12 GLN 227 H 0.13 0.45 -0.42 -0.55 8.47 8.08 2k1dA12 GLN 227 HA 0.02 0.01 0.63 -0.75 4.36 4.26 2k1dA12 GLN 227 HB2 0.04 0.19 0.25 -0.04 2.15 2.60 2k1dA12 GLN 227 HB3 0.02 -0.08 0.07 -0.04 2.02 1.99 2k1dA12 GLN 227 HG2 0.13 -0.01 -0.02 -0.04 2.40 2.45 2k1dA12 GLN 227 HG3 0.09 0.02 0.07 -0.04 2.39 2.53 2k1dA12 GLN 227 HE21 0.04 0.01 0.01 -0.04 6.97 7.00 2k1dA12 GLN 227 HE22 0.03 -0.04 0.01 -0.04 7.69 7.64 2k1dA12 ARG 228 H -0.08 0.35 0.31 -0.55 8.46 8.49 2k1dA12 ARG 228 HA -0.06 0.05 0.51 -0.75 4.34 4.09 2k1dA12 ARG 228 HB2 -0.08 -0.18 0.11 -0.04 1.90 1.71 2k1dA12 ARG 228 HB3 -0.11 0.22 -0.15 -0.04 1.80 1.71 2k1dA12 ARG 228 HG2 -0.09 0.33 -0.20 -0.04 1.67 1.67 2k1dA12 ARG 228 HG3 -0.11 -0.04 -0.16 -0.04 1.67 1.32 2k1dA12 ARG 228 HD2 -0.06 -0.09 -0.13 -0.04 3.22 2.90 2k1dA12 ARG 228 HD3 -0.07 -0.05 -0.06 -0.04 3.22 2.99 2k1dA12 GLY 229 H -0.05 0.18 0.12 -0.55 8.43 8.12 2k1dA12 GLY 229 HA2 -0.04 0.01 0.35 -0.51 4.01 3.81 2k1dA12 GLY 229 HA3 -0.04 0.14 0.56 -0.51 4.01 4.15 2k1dA12 SER 230 H -0.03 0.19 -0.01 -0.55 8.46 8.07 2k1dA12 SER 230 HA -0.02 0.04 0.48 -0.75 4.49 4.24 2k1dA12 SER 230 HB2 -0.02 -0.04 -0.17 -0.04 3.95 3.67 2k1dA12 SER 230 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 2k1dA12 SER 231 H -0.01 0.18 0.02 -0.55 8.46 8.09 2k1dA12 SER 231 HA -0.01 0.22 0.59 -0.75 4.49 4.54 2k1dA12 SER 231 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 2k1dA12 SER 231 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00