============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 7 1.000 44.992 43.825 100.218 -99.200 -91.000 TYR 9 0.840 48.374 38.486 98.106 -99.200 -91.000 PHE 18 1.000 35.859 22.932 104.339 -99.200 -91.000 TYR 32 0.840 53.505 44.958 107.132 -99.200 -91.000 TYR 33 0.840 45.000 45.841 106.936 -99.200 -91.000 HIS 51 0.900 29.438 25.897 108.707 -99.200 -91.000 HIS 64 0.900 34.841 43.161 123.065 -99.200 -91.000 PHE 66 1.000 39.770 42.624 125.189 -99.200 -91.000 TYR 72 0.840 40.217 47.102 102.668 -99.200 -91.000 PHE 74 1.000 39.676 41.207 98.222 -99.200 -91.000 HIS 77 0.900 38.310 34.269 88.331 -99.200 -91.000 PHE 82 1.000 35.717 36.161 105.405 -99.200 -91.000 TYR 86 0.840 50.443 39.835 111.631 -99.200 -91.000 PHE 93 1.000 48.262 24.047 119.846 -99.200 -91.000 PHE 94 1.000 54.834 29.776 118.916 -99.200 -91.000 HIS 95 0.900 52.619 33.167 122.691 -99.200 -91.000 PHE 102 1.000 49.665 30.734 129.041 -99.200 -91.000 PHE 109 1.000 45.572 40.629 130.062 -99.200 -91.000 TYR 110 0.840 46.835 35.579 127.976 -99.200 -91.000 TYR 120 0.840 30.423 43.218 120.800 -99.200 -91.000 HIS 122 0.900 27.132 34.295 124.993 -99.200 -91.000 TYR 128 0.840 34.221 31.791 118.645 -99.200 -91.000 HIS 143 0.900 45.259 44.287 125.674 -99.200 -91.000 PHE 149 1.000 34.699 36.015 115.116 -99.200 -91.000 PHE 164 1.000 28.221 16.139 117.132 -99.200 -91.000 TYR 170 0.840 39.236 23.189 123.025 -99.200 -91.000 TYR 181 0.840 24.086 23.239 120.595 -99.200 -91.000 TRP 187 1.040 28.820 31.347 129.522 -99.200 -91.000 TRP6 187 1.020 30.290 33.143 129.264 -99.200 -91.000 TRP 188 1.040 32.555 22.062 127.702 -99.200 -91.000 TRP6 188 1.020 32.321 20.594 129.520 -99.200 -91.000 TYR 195 0.840 41.580 20.831 133.632 -99.200 -91.000 PHE 204 1.000 36.301 16.032 130.703 -99.200 -91.000 TYR 205 0.840 43.852 13.581 123.385 -99.200 -91.000 HIS 209 0.900 37.332 12.580 116.936 -99.200 -91.000 PHE 213 1.000 32.780 12.973 120.328 -99.200 -91.000 PHE 223 1.000 39.324 20.979 139.618 -99.200 -91.000 HIS 260 0.900 34.301 31.447 140.671 -99.200 -91.000 PHE 262 1.000 40.711 32.535 138.214 -99.200 -91.000 PHE 263 1.000 37.392 35.614 135.668 -99.200 -91.000 TRP 268 1.040 34.458 41.658 135.543 -99.200 -91.000 TRP6 268 1.020 35.272 40.119 133.961 -99.200 -91.000 PHE 280 1.000 54.557 36.924 125.348 -99.200 -91.000 TYR 292 0.840 56.088 35.770 119.767 -99.200 -91.000 PHE 293 1.000 51.401 34.108 113.421 -99.200 -91.000 PHE 297 1.000 50.277 25.770 109.984 -99.200 -91.000 PHE 307 1.000 29.918 32.603 97.770 -99.200 -91.000 PHE 310 1.000 33.011 37.182 101.393 -99.200 -91.000 TYR 312 0.840 32.385 45.595 106.594 -99.200 -91.000 TRP 316 1.040 37.782 49.137 111.166 -99.200 -91.000 TRP6 316 1.020 39.901 48.145 110.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x39A1 LYS 146 HA -0.08 -0.07 0.23 -0.75 4.32 3.64 2x39A1 LYS 146 HB2 -0.04 0.00 0.05 -0.04 1.87 1.83 2x39A1 LYS 146 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.67 2x39A1 LYS 146 HG2 -0.08 -0.04 -0.30 -0.04 1.46 1.00 2x39A1 LYS 146 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.36 2x39A1 LYS 146 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2x39A1 LYS 146 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 2x39A1 LYS 146 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 2x39A1 LYS 146 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 2x39A1 VAL 147 H -0.16 0.16 0.13 -0.55 8.24 7.82 2x39A1 VAL 147 HA -0.39 0.18 0.89 -0.75 4.13 4.05 2x39A1 VAL 147 HB -0.77 -0.04 -0.06 -0.04 2.12 1.21 2x39A1 VAL 147 HG13 -0.66 0.00 -0.07 -0.04 0.97 0.20 2x39A1 VAL 147 HG23 -0.44 0.03 -0.14 -0.04 0.95 0.37 2x39A1 THR 148 H -0.38 0.23 0.17 -0.55 8.28 7.76 2x39A1 THR 148 HA -0.13 0.23 0.84 -0.75 4.39 4.58 2x39A1 THR 148 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 2x39A1 THR 148 HG23 -0.08 0.06 -0.27 -0.04 1.22 0.89 2x39A1 MET 149 H 0.21 0.19 0.10 -0.55 8.47 8.42 2x39A1 MET 149 HA 0.52 0.10 0.31 -0.75 4.52 4.69 2x39A1 MET 149 HB2 0.15 -0.01 0.05 -0.04 2.15 2.30 2x39A1 MET 149 HB3 0.19 0.08 0.02 -0.04 2.03 2.28 2x39A1 MET 149 HG2 0.28 -0.05 0.05 -0.04 2.63 2.87 2x39A1 MET 149 HG3 0.10 0.00 0.01 -0.04 2.56 2.63 2x39A1 MET 149 HE3 -0.12 0.01 -0.06 -0.04 2.10 1.90 2x39A1 ASN 150 H 0.08 0.01 -0.36 -0.55 8.53 7.72 2x39A1 ASN 150 HA 0.13 0.18 0.39 -0.75 4.76 4.70 2x39A1 ASN 150 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.81 2x39A1 ASN 150 HB3 0.01 0.05 0.09 -0.04 2.79 2.91 2x39A1 ASN 150 HD21 0.05 0.00 -0.03 -0.04 7.03 7.01 2x39A1 ASN 150 HD22 0.08 0.09 -0.02 -0.04 7.74 7.85 2x39A1 ASP 151 H -0.05 0.48 -0.44 -0.55 8.40 7.85 2x39A1 ASP 151 HA -0.28 0.09 0.56 -0.75 4.63 4.26 2x39A1 ASP 151 HB2 -0.66 0.14 0.11 -0.04 2.71 2.26 2x39A1 ASP 151 HB3 -0.72 -0.07 0.18 -0.04 2.70 2.04 2x39A1 PHE 152 H 0.06 0.35 -0.40 -0.55 8.34 7.80 2x39A1 PHE 152 HA -0.13 0.23 0.99 -0.75 4.62 4.95 2x39A1 PHE 152 HB2 -0.30 0.10 -0.03 -0.04 3.15 2.88 2x39A1 PHE 152 HB3 -0.48 0.02 -0.16 -0.04 3.06 2.40 2x39A1 PHE 152 HD2 0.01 0.06 -0.30 -0.04 7.28 7.00 2x39A1 PHE 152 HE2 -0.10 -0.02 -0.17 -0.04 7.38 7.05 2x39A1 PHE 152 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 2x39A1 ASP 153 H -0.06 0.59 0.33 -0.55 8.40 8.71 2x39A1 ASP 153 HA 0.05 0.15 0.83 -0.75 4.63 4.90 2x39A1 ASP 153 HB2 -0.04 -0.11 0.13 -0.04 2.71 2.65 2x39A1 ASP 153 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 2x39A1 TYR 154 H 0.24 0.23 0.09 -0.55 8.29 8.30 2x39A1 TYR 154 HA 0.06 0.10 0.68 -0.75 4.56 4.65 2x39A1 TYR 154 HB2 0.05 0.04 0.15 -0.04 3.06 3.26 2x39A1 TYR 154 HB3 0.04 0.00 -0.04 -0.04 2.98 2.94 2x39A1 TYR 154 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.10 2x39A1 TYR 154 HE2 0.09 0.08 -0.05 -0.04 6.85 6.92 2x39A1 LEU 155 H 0.05 0.73 0.34 -0.55 8.37 8.94 2x39A1 LEU 155 HA 0.06 0.15 0.69 -0.75 4.35 4.51 2x39A1 LEU 155 HB2 0.02 0.03 0.03 -0.04 1.64 1.67 2x39A1 LEU 155 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 2x39A1 LEU 155 HG 0.03 0.01 -0.33 -0.04 1.64 1.31 2x39A1 LEU 155 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.84 2x39A1 LEU 155 HD23 0.06 0.01 -0.22 -0.04 0.89 0.71 2x39A1 LYS 156 H 0.01 0.24 0.28 -0.55 8.42 8.39 2x39A1 LYS 156 HA 0.02 0.25 0.84 -0.75 4.32 4.67 2x39A1 LYS 156 HB2 -0.08 -0.13 -0.01 -0.04 1.87 1.61 2x39A1 LYS 156 HB3 -0.03 0.12 -0.02 -0.04 1.79 1.81 2x39A1 LYS 156 HG2 0.01 0.22 0.02 -0.04 1.46 1.67 2x39A1 LYS 156 HG3 -0.01 -0.14 -0.40 -0.04 1.46 0.87 2x39A1 LYS 156 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 2x39A1 LYS 156 HD3 -0.01 0.03 0.02 -0.04 1.68 1.69 2x39A1 LYS 156 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2x39A1 LYS 156 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2x39A1 LEU 157 H 0.04 0.36 0.10 -0.55 8.37 8.33 2x39A1 LEU 157 HA 0.03 0.06 0.81 -0.75 4.35 4.49 2x39A1 LEU 157 HB2 0.07 0.02 0.04 -0.04 1.64 1.72 2x39A1 LEU 157 HB3 0.10 0.25 0.06 -0.04 1.64 2.01 2x39A1 LEU 157 HG 0.10 -0.13 -0.30 -0.04 1.64 1.27 2x39A1 LEU 157 HD13 0.03 0.07 0.08 -0.04 0.93 1.07 2x39A1 LEU 157 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 2x39A1 LEU 158 H -0.03 0.65 0.40 -0.55 8.37 8.85 2x39A1 LEU 158 HA -0.12 0.15 0.75 -0.75 4.35 4.38 2x39A1 LEU 158 HB2 -0.04 -0.03 -0.10 -0.04 1.64 1.44 2x39A1 LEU 158 HB3 -0.15 -0.03 -0.04 -0.04 1.64 1.38 2x39A1 LEU 158 HG -0.19 0.01 -0.15 -0.04 1.64 1.27 2x39A1 LEU 158 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2x39A1 LEU 158 HD23 -0.97 0.03 -0.11 -0.04 0.89 -0.20 2x39A1 GLY 159 H -0.07 0.41 0.32 -0.55 8.43 8.54 2x39A1 GLY 159 HA2 -0.92 0.10 0.42 -0.51 4.01 3.11 2x39A1 GLY 159 HA3 -0.25 0.02 0.34 -0.51 4.01 3.62 2x39A1 LYS 160 H -0.47 0.18 0.02 -0.55 8.42 7.59 2x39A1 LYS 160 HA -0.04 0.13 1.01 -0.75 4.32 4.66 2x39A1 LYS 160 HB2 0.04 0.03 -0.26 -0.04 1.87 1.63 2x39A1 LYS 160 HB3 0.13 -0.04 0.08 -0.04 1.79 1.92 2x39A1 LYS 160 HG2 0.04 0.26 -0.10 -0.04 1.46 1.61 2x39A1 LYS 160 HG3 0.05 -0.04 0.01 -0.04 1.46 1.44 2x39A1 LYS 160 HD2 0.13 -0.00 -0.02 -0.04 1.69 1.76 2x39A1 LYS 160 HD3 0.16 -0.05 -0.01 -0.04 1.68 1.74 2x39A1 LYS 160 HE2 0.04 0.11 -0.05 -0.04 2.99 3.05 2x39A1 LYS 160 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2x39A1 GLY 161 H -0.01 0.18 0.11 -0.55 8.43 8.17 2x39A1 GLY 161 HA2 -0.00 0.12 0.66 -0.51 4.01 4.28 2x39A1 GLY 161 HA3 0.01 -0.07 0.34 -0.51 4.01 3.78 2x39A1 THR 162 H -0.11 0.12 0.16 -0.55 8.28 7.90 2x39A1 THR 162 HA -0.14 0.16 0.61 -0.75 4.39 4.27 2x39A1 THR 162 HB -0.55 -0.05 0.18 -0.04 4.32 3.85 2x39A1 THR 162 HG23 -0.89 0.01 -0.16 -0.04 1.22 0.14 2x39A1 PHE 163 H -0.06 0.03 -0.04 -0.55 8.34 7.72 2x39A1 PHE 163 HA 0.03 0.16 0.38 -0.75 4.62 4.43 2x39A1 PHE 163 HB2 0.05 -0.01 0.03 -0.04 3.15 3.17 2x39A1 PHE 163 HB3 0.05 -0.00 0.11 -0.04 3.06 3.18 2x39A1 PHE 163 HD2 0.04 -0.02 -0.07 -0.04 7.28 7.19 2x39A1 PHE 163 HE2 0.05 0.04 -0.04 -0.04 7.38 7.39 2x39A1 PHE 163 HZ 0.05 0.08 -0.02 -0.04 7.32 7.39 2x39A1 GLY 164 H 0.05 0.27 -0.61 -0.55 8.43 7.60 2x39A1 GLY 164 HA2 0.06 0.05 0.34 -0.51 4.01 3.94 2x39A1 GLY 164 HA3 0.09 0.12 0.64 -0.51 4.01 4.35 2x39A1 LYS 165 H 0.04 0.55 0.38 -0.55 8.42 8.84 2x39A1 LYS 165 HA 0.01 0.09 0.94 -0.75 4.32 4.61 2x39A1 LYS 165 HB2 0.02 0.10 0.18 -0.04 1.87 2.12 2x39A1 LYS 165 HB3 0.02 0.04 0.00 -0.04 1.79 1.82 2x39A1 LYS 165 HG2 0.02 -0.01 0.08 -0.04 1.46 1.52 2x39A1 LYS 165 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.35 2x39A1 LYS 165 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 2x39A1 LYS 165 HD3 0.03 0.04 -0.06 -0.04 1.68 1.64 2x39A1 LYS 165 HE2 0.03 0.05 -0.04 -0.04 2.99 2.99 2x39A1 LYS 165 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.84 2x39A1 VAL 166 H -0.01 0.78 0.36 -0.55 8.24 8.82 2x39A1 VAL 166 HA 0.06 0.38 0.99 -0.75 4.13 4.81 2x39A1 VAL 166 HB 0.02 -0.09 0.04 -0.04 2.12 2.05 2x39A1 VAL 166 HG13 0.08 0.00 -0.25 -0.04 0.97 0.76 2x39A1 VAL 166 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.70 2x39A1 ILE 167 H 0.06 0.64 0.30 -0.55 8.25 8.70 2x39A1 ILE 167 HA 0.02 0.20 1.10 -0.75 4.18 4.74 2x39A1 ILE 167 HB 0.14 -0.00 0.04 -0.04 1.89 2.04 2x39A1 ILE 167 HG12 0.06 0.05 -0.14 -0.04 1.49 1.42 2x39A1 ILE 167 HG13 0.06 -0.10 -0.41 -0.04 1.21 0.72 2x39A1 ILE 167 HG23 0.16 0.02 -0.24 -0.04 0.93 0.83 2x39A1 ILE 167 HD13 0.09 0.01 -0.14 -0.04 0.88 0.80 2x39A1 LEU 168 H -0.06 0.75 0.36 -0.55 8.37 8.87 2x39A1 LEU 168 HA -0.17 0.18 0.86 -0.75 4.35 4.46 2x39A1 LEU 168 HB2 -0.32 0.01 0.11 -0.04 1.64 1.41 2x39A1 LEU 168 HB3 -0.13 -0.11 0.27 -0.04 1.64 1.62 2x39A1 LEU 168 HG -0.09 -0.06 -0.20 -0.04 1.64 1.25 2x39A1 LEU 168 HD13 -0.72 0.03 0.04 -0.04 0.93 0.23 2x39A1 LEU 168 HD23 -0.27 0.02 -0.07 -0.04 0.89 0.53 2x39A1 VAL 169 H -0.02 0.62 0.41 -0.55 8.24 8.70 2x39A1 VAL 169 HA -0.08 0.29 1.06 -0.75 4.13 4.64 2x39A1 VAL 169 HB -0.16 0.06 -0.03 -0.04 2.12 1.94 2x39A1 VAL 169 HG13 -0.19 0.01 -0.24 -0.04 0.97 0.51 2x39A1 VAL 169 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 2x39A1 ARG 170 H -0.06 0.55 0.31 -0.55 8.46 8.71 2x39A1 ARG 170 HA -0.24 0.31 0.91 -0.75 4.34 4.56 2x39A1 ARG 170 HB2 -0.34 -0.01 -0.07 -0.04 1.90 1.44 2x39A1 ARG 170 HB3 -0.15 -0.11 0.05 -0.04 1.80 1.55 2x39A1 ARG 170 HG2 -0.29 0.06 -0.37 -0.04 1.67 1.02 2x39A1 ARG 170 HG3 -0.99 0.08 -0.34 -0.04 1.67 0.37 2x39A1 ARG 170 HD2 -0.14 -0.05 -0.12 -0.04 3.22 2.87 2x39A1 ARG 170 HD3 -0.21 0.03 -0.07 -0.04 3.22 2.93 2x39A1 GLU 171 H 0.08 0.84 0.21 -0.55 8.60 9.19 2x39A1 GLU 171 HA -0.25 0.21 0.74 -0.75 4.29 4.23 2x39A1 GLU 171 HB2 0.48 0.05 0.05 -0.04 2.09 2.63 2x39A1 GLU 171 HB3 0.17 -0.12 0.19 -0.04 1.99 2.19 2x39A1 GLU 171 HG2 -0.11 -0.24 -0.07 -0.04 2.34 1.89 2x39A1 GLU 171 HG3 -0.37 0.11 0.06 -0.04 2.34 2.10 2x39A1 LYS 172 H -0.28 0.67 0.36 -0.55 8.42 8.62 2x39A1 LYS 172 HA -0.11 0.05 0.19 -0.75 4.32 3.70 2x39A1 LYS 172 HB2 -0.16 0.01 0.10 -0.04 1.87 1.78 2x39A1 LYS 172 HB3 -0.09 0.00 -0.02 -0.04 1.79 1.64 2x39A1 LYS 172 HG2 -0.07 -0.04 -0.08 -0.04 1.46 1.23 2x39A1 LYS 172 HG3 -0.13 0.01 -0.14 -0.04 1.46 1.15 2x39A1 LYS 172 HD2 -0.11 0.11 -0.12 -0.04 1.69 1.52 2x39A1 LYS 172 HD3 -0.07 -0.05 -0.05 -0.04 1.68 1.47 2x39A1 LYS 172 HE2 -0.01 -0.08 -0.10 -0.04 2.99 2.76 2x39A1 LYS 172 HE3 -0.00 0.05 -0.42 -0.04 2.99 2.58 2x39A1 ALA 173 H -0.15 0.11 -0.07 -0.55 8.40 7.74 2x39A1 ALA 173 HA -0.07 0.10 0.33 -0.75 4.34 3.95 2x39A1 ALA 173 HB3 -0.09 0.00 0.06 -0.04 1.41 1.34 2x39A1 THR 174 H -0.05 0.04 -0.34 -0.55 8.28 7.39 2x39A1 THR 174 HA -0.01 0.25 0.88 -0.75 4.39 4.76 2x39A1 THR 174 HB 0.04 0.04 0.07 -0.04 4.32 4.43 2x39A1 THR 174 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 2x39A1 GLY 175 H -0.07 0.53 0.05 -0.55 8.43 8.39 2x39A1 GLY 175 HA2 -0.14 0.00 0.28 -0.51 4.01 3.65 2x39A1 GLY 175 HA3 -0.05 0.10 0.63 -0.51 4.01 4.17 2x39A1 ARG 176 H -0.05 -0.01 -0.17 -0.55 8.46 7.68 2x39A1 ARG 176 HA -0.06 0.15 0.63 -0.75 4.34 4.30 2x39A1 ARG 176 HB2 0.09 -0.09 0.03 -0.04 1.90 1.89 2x39A1 ARG 176 HB3 -0.34 0.07 -0.06 -0.04 1.80 1.43 2x39A1 ARG 176 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2x39A1 ARG 176 HG3 0.02 0.07 -0.15 -0.04 1.67 1.57 2x39A1 ARG 176 HD2 0.14 -0.05 -0.03 -0.04 3.22 3.24 2x39A1 ARG 176 HD3 0.16 0.01 -0.02 -0.04 3.22 3.33 2x39A1 TYR 177 H 0.03 0.16 0.24 -0.55 8.29 8.17 2x39A1 TYR 177 HA -0.06 0.33 1.08 -0.75 4.56 5.16 2x39A1 TYR 177 HB2 -0.02 -0.05 0.15 -0.04 3.06 3.09 2x39A1 TYR 177 HB3 -0.16 0.06 0.08 -0.04 2.98 2.91 2x39A1 TYR 177 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.01 2x39A1 TYR 177 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.74 2x39A1 TYR 178 H 0.14 0.62 0.41 -0.55 8.29 8.91 2x39A1 TYR 178 HA 0.23 0.08 0.82 -0.75 4.56 4.93 2x39A1 TYR 178 HB2 0.08 -0.07 -0.13 -0.04 3.06 2.91 2x39A1 TYR 178 HB3 0.13 0.11 0.00 -0.04 2.98 3.18 2x39A1 TYR 178 HD2 0.24 0.01 -0.26 -0.04 7.15 7.10 2x39A1 TYR 178 HE2 0.22 -0.03 -0.12 -0.04 6.85 6.88 2x39A1 ALA 179 H 0.33 0.72 0.15 -0.55 8.40 9.05 2x39A1 ALA 179 HA 0.09 0.22 0.91 -0.75 4.34 4.80 2x39A1 ALA 179 HB3 0.25 -0.01 -0.01 -0.04 1.41 1.59 2x39A1 MET 180 H 0.05 0.71 0.29 -0.55 8.47 8.97 2x39A1 MET 180 HA 0.08 0.45 1.25 -0.75 4.52 5.55 2x39A1 MET 180 HB2 -0.09 -0.03 -0.05 -0.04 2.15 1.94 2x39A1 MET 180 HB3 0.05 -0.05 0.09 -0.04 2.03 2.08 2x39A1 MET 180 HG2 0.02 0.06 -0.43 -0.04 2.63 2.24 2x39A1 MET 180 HG3 -0.05 -0.00 -0.27 -0.04 2.56 2.20 2x39A1 MET 180 HE3 -0.38 0.00 -0.18 -0.04 2.10 1.50 2x39A1 LYS 181 H 0.17 0.61 0.31 -0.55 8.42 8.96 2x39A1 LYS 181 HA 0.10 0.27 0.97 -0.75 4.32 4.90 2x39A1 LYS 181 HB2 0.13 -0.03 0.04 -0.04 1.87 1.98 2x39A1 LYS 181 HB3 0.36 -0.06 0.18 -0.04 1.79 2.23 2x39A1 LYS 181 HG2 0.19 0.04 -0.28 -0.04 1.46 1.37 2x39A1 LYS 181 HG3 0.11 -0.01 -0.14 -0.04 1.46 1.38 2x39A1 LYS 181 HD2 0.18 0.00 -0.09 -0.04 1.69 1.75 2x39A1 LYS 181 HD3 0.15 -0.00 -0.15 -0.04 1.68 1.63 2x39A1 LYS 181 HE2 0.04 -0.00 -0.12 -0.04 2.99 2.87 2x39A1 LYS 181 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.89 2x39A1 ILE 182 H 0.06 0.71 0.40 -0.55 8.25 8.87 2x39A1 ILE 182 HA -0.03 0.28 1.05 -0.75 4.18 4.73 2x39A1 ILE 182 HB 0.01 -0.05 0.16 -0.04 1.89 1.97 2x39A1 ILE 182 HG12 0.01 0.00 -0.19 -0.04 1.49 1.27 2x39A1 ILE 182 HG13 0.05 0.06 -0.30 -0.04 1.21 0.98 2x39A1 ILE 182 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2x39A1 ILE 182 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.80 2x39A1 LEU 183 H -0.07 0.71 0.39 -0.55 8.37 8.85 2x39A1 LEU 183 HA 0.04 0.22 1.01 -0.75 4.35 4.86 2x39A1 LEU 183 HB2 -0.08 -0.11 -0.01 -0.04 1.64 1.40 2x39A1 LEU 183 HB3 0.04 0.07 0.06 -0.04 1.64 1.76 2x39A1 LEU 183 HG 0.15 0.02 -0.18 -0.04 1.64 1.59 2x39A1 LEU 183 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.97 2x39A1 LEU 183 HD23 0.16 0.05 -0.15 -0.04 0.89 0.90 2x39A1 ARG 184 H 0.02 0.25 0.12 -0.55 8.46 8.30 2x39A1 ARG 184 HA -0.08 0.27 0.89 -0.75 4.34 4.66 2x39A1 ARG 184 HB2 0.02 -0.03 0.19 -0.04 1.90 2.03 2x39A1 ARG 184 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 2x39A1 ARG 184 HG2 -0.04 0.05 -0.04 -0.04 1.67 1.61 2x39A1 ARG 184 HG3 -0.00 0.02 -0.05 -0.04 1.67 1.59 2x39A1 ARG 184 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 2x39A1 ARG 184 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2x39A1 LYS 185 H -0.13 0.64 0.08 -0.55 8.42 8.45 2x39A1 LYS 185 HA -0.09 0.03 0.16 -0.75 4.32 3.67 2x39A1 LYS 185 HB2 -0.09 0.03 -0.00 -0.04 1.87 1.77 2x39A1 LYS 185 HB3 0.01 0.02 -0.08 -0.04 1.79 1.70 2x39A1 LYS 185 HG2 -0.57 -0.02 -0.19 -0.04 1.46 0.64 2x39A1 LYS 185 HG3 -0.33 -0.08 -0.52 -0.04 1.46 0.49 2x39A1 LYS 185 HD2 -0.17 0.03 -0.34 -0.04 1.69 1.16 2x39A1 LYS 185 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 2x39A1 LYS 185 HE2 -0.70 -0.08 -0.09 -0.04 2.99 2.08 2x39A1 LYS 185 HE3 -0.51 0.07 -0.12 -0.04 2.99 2.38 2x39A1 GLU 186 H -0.02 0.15 -0.20 -0.55 8.60 7.99 2x39A1 GLU 186 HA 0.03 0.08 0.27 -0.75 4.29 3.91 2x39A1 GLU 186 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 2x39A1 GLU 186 HB3 0.02 0.06 -0.06 -0.04 1.99 1.96 2x39A1 GLU 186 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 2x39A1 GLU 186 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 2x39A1 VAL 187 H 0.03 0.12 -0.23 -0.55 8.24 7.61 2x39A1 VAL 187 HA 0.08 0.08 0.46 -0.75 4.13 4.00 2x39A1 VAL 187 HB 0.10 0.06 0.14 -0.04 2.12 2.39 2x39A1 VAL 187 HG13 0.26 0.02 -0.12 -0.04 0.97 1.09 2x39A1 VAL 187 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 2x39A1 ILE 188 H 0.05 0.55 -0.11 -0.55 8.25 8.19 2x39A1 ILE 188 HA -0.03 0.01 0.19 -0.75 4.18 3.59 2x39A1 ILE 188 HB 0.06 0.08 0.03 -0.04 1.89 2.01 2x39A1 ILE 188 HG12 0.03 0.10 -0.07 -0.04 1.49 1.51 2x39A1 ILE 188 HG13 -0.01 -0.03 -0.17 -0.04 1.21 0.96 2x39A1 ILE 188 HG23 0.11 -0.01 -0.35 -0.04 0.93 0.63 2x39A1 ILE 188 HD13 0.01 0.03 -0.04 -0.04 0.88 0.83 2x39A1 ILE 189 H 0.07 0.65 -0.20 -0.55 8.25 8.21 2x39A1 ILE 189 HA 0.01 -0.05 0.37 -0.75 4.18 3.75 2x39A1 ILE 189 HB 0.04 0.05 0.14 -0.04 1.89 2.07 2x39A1 ILE 189 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.41 2x39A1 ILE 189 HG13 0.19 0.03 0.02 -0.04 1.21 1.40 2x39A1 ILE 189 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.77 2x39A1 ILE 189 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.85 2x39A1 ALA 190 H 0.03 0.50 0.05 -0.55 8.40 8.43 2x39A1 ALA 190 HA 0.02 0.01 0.47 -0.75 4.34 4.08 2x39A1 ALA 190 HB3 0.04 -0.01 0.15 -0.04 1.41 1.55 2x39A1 LYS 191 H 0.04 0.52 -0.36 -0.55 8.42 8.07 2x39A1 LYS 191 HA 0.06 0.15 0.66 -0.75 4.32 4.44 2x39A1 LYS 191 HB2 0.17 0.14 0.02 -0.04 1.87 2.16 2x39A1 LYS 191 HB3 0.14 -0.05 0.09 -0.04 1.79 1.93 2x39A1 LYS 191 HG2 0.15 -0.03 -0.09 -0.04 1.46 1.44 2x39A1 LYS 191 HG3 0.36 -0.06 -0.02 -0.04 1.46 1.69 2x39A1 LYS 191 HD2 0.22 -0.04 0.02 -0.04 1.69 1.85 2x39A1 LYS 191 HD3 0.12 0.07 0.06 -0.04 1.68 1.89 2x39A1 LYS 191 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 2x39A1 LYS 191 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.99 2x39A1 ASP 192 H -0.03 0.46 -0.37 -0.55 8.40 7.92 2x39A1 ASP 192 HA -0.07 -0.03 0.40 -0.75 4.63 4.18 2x39A1 ASP 192 HB2 -0.03 0.03 -0.33 -0.04 2.71 2.34 2x39A1 ASP 192 HB3 -0.07 0.05 0.21 -0.04 2.70 2.85 2x39A1 GLU 193 H -0.12 0.69 -0.01 -0.55 8.60 8.62 2x39A1 GLU 193 HA -0.26 0.20 0.86 -0.75 4.29 4.34 2x39A1 GLU 193 HB2 -0.30 0.02 0.05 -0.04 2.09 1.82 2x39A1 GLU 193 HB3 -0.27 -0.10 0.14 -0.04 1.99 1.72 2x39A1 GLU 193 HG2 -0.54 0.20 -0.27 -0.04 2.34 1.70 2x39A1 GLU 193 HG3 -1.89 -0.08 -0.06 -0.04 2.34 0.27 2x39A1 VAL 194 H -0.09 0.18 -0.22 -0.55 8.24 7.56 2x39A1 VAL 194 HA 0.11 0.06 0.29 -0.75 4.13 3.83 2x39A1 VAL 194 HB -0.10 0.02 0.07 -0.04 2.12 2.07 2x39A1 VAL 194 HG13 -0.24 0.01 -0.15 -0.04 0.97 0.56 2x39A1 VAL 194 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 2x39A1 ALA 195 H -0.11 0.16 -0.11 -0.55 8.40 7.79 2x39A1 ALA 195 HA -0.00 0.07 0.34 -0.75 4.34 3.99 2x39A1 ALA 195 HB3 -0.09 0.04 0.06 -0.04 1.41 1.39 2x39A1 HIS 196 H -0.16 0.10 -0.27 -0.55 8.41 7.53 2x39A1 HIS 196 HA 0.02 0.21 0.47 -0.75 4.63 4.57 2x39A1 HIS 196 HB2 -0.04 0.00 0.08 -0.04 3.26 3.26 2x39A1 HIS 196 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 2x39A1 HIS 196 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 2x39A1 HIS 196 HE1 -0.02 0.02 0.02 -0.04 7.75 7.72 2x39A1 THR 197 H 0.14 0.47 -0.21 -0.55 8.28 8.13 2x39A1 THR 197 HA 0.28 -0.04 0.41 -0.75 4.39 4.28 2x39A1 THR 197 HB 0.26 0.08 0.07 -0.04 4.32 4.69 2x39A1 THR 197 HG23 0.31 -0.03 -0.14 -0.04 1.22 1.32 2x39A1 VAL 198 H 0.19 0.63 -0.08 -0.55 8.24 8.43 2x39A1 VAL 198 HA 0.30 0.02 0.47 -0.75 4.13 4.16 2x39A1 VAL 198 HB 0.10 0.09 0.12 -0.04 2.12 2.39 2x39A1 VAL 198 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 2x39A1 VAL 198 HG23 0.20 0.00 -0.00 -0.04 0.95 1.11 2x39A1 THR 199 H 0.13 0.60 -0.15 -0.55 8.28 8.31 2x39A1 THR 199 HA 0.07 -0.02 0.37 -0.75 4.39 4.05 2x39A1 THR 199 HB 0.11 0.15 0.17 -0.04 4.32 4.71 2x39A1 THR 199 HG23 0.06 0.05 -0.19 -0.04 1.22 1.10 2x39A1 GLU 200 H 0.14 0.62 -0.14 -0.55 8.60 8.67 2x39A1 GLU 200 HA 0.09 0.03 0.17 -0.75 4.29 3.83 2x39A1 GLU 200 HB2 0.05 -0.08 -0.18 -0.04 2.09 1.84 2x39A1 GLU 200 HB3 0.10 0.12 0.04 -0.04 1.99 2.21 2x39A1 GLU 200 HG2 -0.58 0.10 -0.28 -0.04 2.34 1.54 2x39A1 GLU 200 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.22 2x39A1 SER 201 H 0.26 0.48 -0.27 -0.55 8.46 8.39 2x39A1 SER 201 HA 0.17 -0.06 0.45 -0.75 4.49 4.30 2x39A1 SER 201 HB2 0.07 -0.06 0.11 -0.04 3.95 4.02 2x39A1 SER 201 HB3 0.09 0.11 0.12 -0.04 3.93 4.20 2x39A1 ARG 202 H 0.04 0.65 -0.06 -0.55 8.46 8.55 2x39A1 ARG 202 HA -0.05 0.05 0.35 -0.75 4.34 3.92 2x39A1 ARG 202 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 2x39A1 ARG 202 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 2x39A1 ARG 202 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 2x39A1 ARG 202 HG3 0.05 0.13 0.04 -0.04 1.67 1.85 2x39A1 ARG 202 HD2 0.04 -0.08 -0.05 -0.04 3.22 3.09 2x39A1 ARG 202 HD3 0.05 -0.02 -0.17 -0.04 3.22 3.04 2x39A1 VAL 203 H -0.02 0.67 -0.17 -0.55 8.24 8.17 2x39A1 VAL 203 HA -0.08 0.04 0.31 -0.75 4.13 3.65 2x39A1 VAL 203 HB -0.06 0.05 0.07 -0.04 2.12 2.13 2x39A1 VAL 203 HG13 -0.23 -0.02 -0.20 -0.04 0.97 0.48 2x39A1 VAL 203 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 2x39A1 LEU 204 H -0.15 0.56 -0.17 -0.55 8.37 8.06 2x39A1 LEU 204 HA -0.27 0.01 0.37 -0.75 4.35 3.71 2x39A1 LEU 204 HB2 -0.12 0.17 0.16 -0.04 1.64 1.81 2x39A1 LEU 204 HB3 -0.09 -0.11 0.02 -0.04 1.64 1.42 2x39A1 LEU 204 HG -0.18 0.02 0.02 -0.04 1.64 1.46 2x39A1 LEU 204 HD13 -0.22 -0.05 -0.11 -0.04 0.93 0.50 2x39A1 LEU 204 HD23 -0.09 -0.05 -0.05 -0.04 0.89 0.66 2x39A1 GLN 205 H -0.22 0.53 -0.23 -0.55 8.47 8.01 2x39A1 GLN 205 HA -0.76 -0.02 0.36 -0.75 4.36 3.18 2x39A1 GLN 205 HB2 -0.21 0.07 0.10 -0.04 2.15 2.07 2x39A1 GLN 205 HB3 -0.37 -0.09 0.04 -0.04 2.02 1.55 2x39A1 GLN 205 HG2 -1.33 -0.13 -0.07 -0.04 2.40 0.83 2x39A1 GLN 205 HG3 -0.38 0.26 0.03 -0.04 2.39 2.26 2x39A1 GLN 205 HE21 -0.03 0.29 -0.11 -0.04 6.97 7.08 2x39A1 GLN 205 HE22 -0.17 -0.13 -0.12 -0.04 7.69 7.23 2x39A1 ASN 206 H -0.11 0.39 -0.39 -0.55 8.53 7.86 2x39A1 ASN 206 HA 0.00 0.10 0.72 -0.75 4.76 4.83 2x39A1 ASN 206 HB2 -0.04 0.10 0.10 -0.04 2.88 3.00 2x39A1 ASN 206 HB3 -0.01 -0.09 0.17 -0.04 2.79 2.82 2x39A1 ASN 206 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.83 2x39A1 ASN 206 HD22 -0.06 0.69 0.15 -0.04 7.74 8.49 2x39A1 THR 207 H -0.05 0.34 -0.24 -0.55 8.28 7.79 2x39A1 THR 207 HA 0.18 0.15 0.81 -0.75 4.39 4.77 2x39A1 THR 207 HB 0.21 -0.13 -0.08 -0.04 4.32 4.28 2x39A1 THR 207 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 2x39A1 ARG 208 H 0.18 0.22 0.01 -0.55 8.46 8.32 2x39A1 ARG 208 HA -0.08 0.12 0.74 -0.75 4.34 4.37 2x39A1 ARG 208 HB2 0.01 -0.02 0.05 -0.04 1.90 1.91 2x39A1 ARG 208 HB3 -0.10 -0.02 -0.03 -0.04 1.80 1.61 2x39A1 ARG 208 HG2 0.07 0.13 -0.54 -0.04 1.67 1.29 2x39A1 ARG 208 HG3 0.06 -0.04 -0.10 -0.04 1.67 1.55 2x39A1 ARG 208 HD2 -0.12 -0.05 0.07 -0.04 3.22 3.08 2x39A1 ARG 208 HD3 0.09 0.11 0.07 -0.04 3.22 3.46 2x39A1 HIS 209 H -0.18 0.41 0.11 -0.55 8.41 8.21 2x39A1 HIS 209 HA -0.47 0.18 0.63 -0.75 4.63 4.21 2x39A1 HIS 209 HB2 -1.45 0.14 -0.21 -0.04 3.26 1.70 2x39A1 HIS 209 HB3 -0.41 -0.05 -0.08 -0.04 3.20 2.62 2x39A1 HIS 209 HD2 -0.56 0.06 0.07 -0.04 6.97 6.49 2x39A1 HIS 209 HE1 0.15 0.01 -0.16 -0.04 7.75 7.71 2x39A1 PRO 210 HA -0.35 0.10 0.49 -0.51 4.44 4.17 2x39A1 PRO 210 HB2 -0.92 0.03 -0.00 -0.04 2.28 1.35 2x39A1 PRO 210 HB3 -0.52 0.04 0.13 -0.04 2.02 1.63 2x39A1 PRO 210 HG2 -1.66 -0.05 0.10 -0.04 2.03 0.38 2x39A1 PRO 210 HG3 -0.80 0.36 0.18 -0.04 2.03 1.74 2x39A1 PRO 210 HD2 -1.52 0.07 0.25 -0.04 3.68 2.44 2x39A1 PRO 210 HD3 -0.63 0.16 0.16 -0.04 3.65 3.30 2x39A1 PHE 211 H 0.01 0.03 -0.33 -0.55 8.34 7.50 2x39A1 PHE 211 HA 0.03 0.49 0.94 -0.75 4.62 5.32 2x39A1 PHE 211 HB2 0.18 -0.06 0.02 -0.04 3.15 3.25 2x39A1 PHE 211 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 2x39A1 PHE 211 HD2 0.13 0.16 -0.07 -0.04 7.28 7.46 2x39A1 PHE 211 HE2 -0.14 -0.04 -0.12 -0.04 7.38 7.04 2x39A1 PHE 211 HZ -0.14 0.21 0.03 -0.04 7.32 7.39 2x39A1 LEU 212 H 0.07 0.42 -0.29 -0.55 8.37 8.03 2x39A1 LEU 212 HA 0.19 0.07 0.80 -0.75 4.35 4.65 2x39A1 LEU 212 HB2 0.02 0.02 -0.05 -0.04 1.64 1.59 2x39A1 LEU 212 HB3 0.12 0.09 -0.03 -0.04 1.64 1.77 2x39A1 LEU 212 HG 0.03 -0.14 -0.19 -0.04 1.64 1.29 2x39A1 LEU 212 HD13 0.10 0.01 -0.14 -0.04 0.93 0.85 2x39A1 LEU 212 HD23 0.15 0.04 -0.10 -0.04 0.89 0.94 2x39A1 THR 213 H 0.22 0.57 0.12 -0.55 8.28 8.64 2x39A1 THR 213 HA 0.09 0.03 0.57 -0.75 4.39 4.32 2x39A1 THR 213 HB 0.16 0.03 0.03 -0.04 4.32 4.50 2x39A1 THR 213 HG23 0.12 0.03 -0.23 -0.04 1.22 1.09 2x39A1 ALA 214 H 0.04 0.07 0.22 -0.55 8.40 8.18 2x39A1 ALA 214 HA 0.07 0.23 0.73 -0.75 4.34 4.62 2x39A1 ALA 214 HB3 -0.07 0.02 0.08 -0.04 1.41 1.39 2x39A1 LEU 215 H 0.22 0.34 0.17 -0.55 8.37 8.55 2x39A1 LEU 215 HA 0.23 0.05 0.78 -0.75 4.35 4.65 2x39A1 LEU 215 HB2 0.07 -0.02 -0.01 -0.04 1.64 1.64 2x39A1 LEU 215 HB3 0.11 0.12 -0.01 -0.04 1.64 1.82 2x39A1 LEU 215 HG 0.28 -0.05 -0.53 -0.04 1.64 1.30 2x39A1 LEU 215 HD13 0.25 0.03 -0.13 -0.04 0.93 1.03 2x39A1 LEU 215 HD23 -0.11 0.01 -0.18 -0.04 0.89 0.58 2x39A1 LYS 216 H 0.06 0.73 0.43 -0.55 8.42 9.09 2x39A1 LYS 216 HA -0.86 0.05 0.70 -0.75 4.32 3.45 2x39A1 LYS 216 HB2 -0.41 -0.03 -0.04 -0.04 1.87 1.35 2x39A1 LYS 216 HB3 -0.59 0.05 0.07 -0.04 1.79 1.28 2x39A1 LYS 216 HG2 -1.22 -0.03 -0.09 -0.04 1.46 0.08 2x39A1 LYS 216 HG3 -2.14 0.00 -0.20 -0.04 1.46 -0.92 2x39A1 LYS 216 HD2 -1.39 -0.04 0.10 -0.04 1.69 0.31 2x39A1 LYS 216 HD3 -1.68 0.01 -0.01 -0.04 1.68 -0.05 2x39A1 LYS 216 HE2 -0.56 -0.02 -0.05 -0.04 2.99 2.32 2x39A1 LYS 216 HE3 -0.62 0.02 -0.01 -0.04 2.99 2.33 2x39A1 TYR 217 H -0.06 0.36 0.31 -0.55 8.29 8.35 2x39A1 TYR 217 HA 0.00 0.36 0.94 -0.75 4.56 5.12 2x39A1 TYR 217 HB2 0.14 -0.13 -0.00 -0.04 3.06 3.02 2x39A1 TYR 217 HB3 0.14 0.07 -0.03 -0.04 2.98 3.12 2x39A1 TYR 217 HD2 -0.05 0.03 0.04 -0.04 7.15 7.13 2x39A1 TYR 217 HE2 -0.11 0.00 -0.05 -0.04 6.85 6.66 2x39A1 ALA 218 H 0.26 0.70 0.34 -0.55 8.40 9.14 2x39A1 ALA 218 HA 0.03 0.26 0.98 -0.75 4.34 4.85 2x39A1 ALA 218 HB3 -0.39 0.01 0.09 -0.04 1.41 1.09 2x39A1 PHE 219 H -0.12 0.60 0.32 -0.55 8.34 8.59 2x39A1 PHE 219 HA 0.14 0.10 0.69 -0.75 4.62 4.79 2x39A1 PHE 219 HB2 0.03 0.08 0.19 -0.04 3.15 3.41 2x39A1 PHE 219 HB3 0.04 0.05 -0.08 -0.04 3.06 3.02 2x39A1 PHE 219 HD2 0.04 0.06 -0.32 -0.04 7.28 7.02 2x39A1 PHE 219 HE2 0.00 -0.08 -0.27 -0.04 7.38 6.99 2x39A1 PHE 219 HZ 0.06 0.01 -0.31 -0.04 7.32 7.03 2x39A1 GLN 220 H 0.19 0.26 0.27 -0.55 8.47 8.65 2x39A1 GLN 220 HA -0.27 0.16 1.08 -0.75 4.36 4.58 2x39A1 GLN 220 HB2 -0.26 0.19 0.26 -0.04 2.15 2.29 2x39A1 GLN 220 HB3 -0.49 -0.04 0.05 -0.04 2.02 1.50 2x39A1 GLN 220 HG2 0.05 -0.09 0.07 -0.04 2.40 2.39 2x39A1 GLN 220 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 2x39A1 GLN 220 HE21 0.13 0.24 0.06 -0.04 6.97 7.36 2x39A1 GLN 220 HE22 0.14 -0.08 0.01 -0.04 7.69 7.73 2x39A1 THR 221 H -0.14 0.47 0.57 -0.55 8.28 8.64 2x39A1 THR 221 HA 0.08 0.24 0.61 -0.75 4.39 4.56 2x39A1 THR 221 HB 0.10 -0.02 0.06 -0.04 4.32 4.42 2x39A1 THR 221 HG23 0.11 0.03 -0.06 -0.04 1.22 1.26 2x39A1 HIS 222 H 0.30 0.15 -0.02 -0.55 8.41 8.29 2x39A1 HIS 222 HA -0.02 0.16 0.46 -0.75 4.63 4.48 2x39A1 HIS 222 HB2 -0.00 0.05 0.11 -0.04 3.26 3.37 2x39A1 HIS 222 HB3 -0.00 0.04 0.12 -0.04 3.20 3.31 2x39A1 HIS 222 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.87 2x39A1 HIS 222 HE1 -0.00 0.03 0.01 -0.04 7.75 7.74 2x39A1 ASP 223 H -0.59 -0.02 0.21 -0.55 8.40 7.45 2x39A1 ASP 223 HA -0.17 0.27 1.08 -0.75 4.63 5.06 2x39A1 ASP 223 HB2 -0.17 -0.06 0.20 -0.04 2.71 2.65 2x39A1 ASP 223 HB3 -0.27 0.07 -0.00 -0.04 2.70 2.45 2x39A1 ARG 224 H -0.23 0.15 -9.86 -0.55 8.46 -2.03 2x39A1 ARG 224 HA -0.21 0.20 0.95 -0.75 4.34 4.53 2x39A1 ARG 224 HB2 -0.16 -0.14 0.08 -0.04 1.90 1.64 2x39A1 ARG 224 HB3 -0.18 0.10 -0.01 -0.04 1.80 1.67 2x39A1 ARG 224 HG2 -0.11 0.06 -0.11 -0.04 1.67 1.48 2x39A1 ARG 224 HG3 -0.13 0.11 -0.11 -0.04 1.67 1.49 2x39A1 ARG 224 HD2 -0.14 -0.12 -0.12 -0.04 3.22 2.80 2x39A1 ARG 224 HD3 -0.09 0.03 -0.08 -0.04 3.22 3.04 2x39A1 LEU 225 H -0.28 0.63 0.34 -0.55 8.37 8.52 2x39A1 LEU 225 HA -0.61 0.21 0.91 -0.75 4.35 4.10 2x39A1 LEU 225 HB2 -0.40 -0.08 0.07 -0.04 1.64 1.20 2x39A1 LEU 225 HB3 -0.89 0.08 -0.03 -0.04 1.64 0.77 2x39A1 LEU 225 HG -0.80 -0.10 -0.33 -0.04 1.64 0.38 2x39A1 LEU 225 HD13 -0.79 -0.00 -0.16 -0.04 0.93 -0.07 2x39A1 LEU 225 HD23 -1.87 0.03 -0.05 -0.04 0.89 -1.05 2x39A1 CYS 226 H -0.41 0.73 0.33 -0.55 8.50 8.60 2x39A1 CYS 226 HA -0.19 0.42 1.19 -0.75 4.58 5.24 2x39A1 CYS 226 HB2 -1.67 -0.04 -0.01 -0.04 2.97 1.21 2x39A1 CYS 226 HB3 -0.44 0.02 -0.13 -0.04 2.97 2.39 2x39A1 PHE 227 H 0.14 0.60 0.32 -0.55 8.34 8.85 2x39A1 PHE 227 HA 0.01 0.25 1.05 -0.75 4.62 5.17 2x39A1 PHE 227 HB2 0.06 -0.13 0.25 -0.04 3.15 3.28 2x39A1 PHE 227 HB3 0.05 0.04 -0.02 -0.04 3.06 3.09 2x39A1 PHE 227 HD2 0.00 0.03 -0.04 -0.04 7.28 7.23 2x39A1 PHE 227 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.23 2x39A1 PHE 227 HZ 0.19 0.14 -0.04 -0.04 7.32 7.58 2x39A1 VAL 228 H 0.18 0.95 0.35 -0.55 8.24 9.17 2x39A1 VAL 228 HA 0.07 0.19 0.94 -0.75 4.13 4.58 2x39A1 VAL 228 HB 0.11 -0.14 0.24 -0.04 2.12 2.29 2x39A1 VAL 228 HG13 -0.22 -0.00 -0.17 -0.04 0.97 0.54 2x39A1 VAL 228 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 2x39A1 MET 229 H 0.18 0.78 0.35 -0.55 8.47 9.24 2x39A1 MET 229 HA 0.25 0.18 1.01 -0.75 4.52 5.20 2x39A1 MET 229 HB2 0.19 -0.00 0.01 -0.04 2.15 2.31 2x39A1 MET 229 HB3 0.20 0.06 0.00 -0.04 2.03 2.25 2x39A1 MET 229 HG2 0.15 0.06 -0.26 -0.04 2.63 2.54 2x39A1 MET 229 HG3 0.19 -0.11 -0.47 -0.04 2.56 2.13 2x39A1 MET 229 HE3 0.11 0.01 -0.07 -0.04 2.10 2.11 2x39A1 GLU 230 H 0.32 0.53 0.26 -0.55 8.60 9.17 2x39A1 GLU 230 HA 0.42 0.05 0.55 -0.75 4.29 4.56 2x39A1 GLU 230 HB2 0.15 -0.08 0.16 -0.04 2.09 2.29 2x39A1 GLU 230 HB3 0.13 0.05 0.01 -0.04 1.99 2.14 2x39A1 GLU 230 HG2 0.18 0.03 0.09 -0.04 2.34 2.61 2x39A1 GLU 230 HG3 0.21 0.15 0.20 -0.04 2.34 2.86 2x39A1 TYR 231 H 0.32 0.22 0.24 -0.55 8.29 8.51 2x39A1 TYR 231 HA 0.15 0.04 0.52 -0.75 4.56 4.52 2x39A1 TYR 231 HB2 0.14 -0.08 -0.24 -0.04 3.06 2.83 2x39A1 TYR 231 HB3 0.09 0.06 0.06 -0.04 2.98 3.16 2x39A1 TYR 231 HD2 0.07 -0.04 -0.10 -0.04 7.15 7.05 2x39A1 TYR 231 HE2 -0.08 0.08 -0.08 -0.04 6.85 6.74 2x39A1 ALA 232 H 0.13 0.19 0.06 -0.55 8.40 8.24 2x39A1 ALA 232 HA -0.10 0.03 0.80 -0.75 4.34 4.31 2x39A1 ALA 232 HB3 0.04 0.05 -0.09 -0.04 1.41 1.37 2x39A1 ASN 233 H -0.32 0.12 0.09 -0.55 8.53 7.88 2x39A1 ASN 233 HA -0.62 0.06 0.11 -0.75 4.76 3.56 2x39A1 ASN 233 HB2 -0.08 -0.01 -0.10 -0.04 2.88 2.65 2x39A1 ASN 233 HB3 0.02 0.06 0.02 -0.04 2.79 2.84 2x39A1 ASN 233 HD21 0.11 -0.03 0.05 -0.04 7.03 7.12 2x39A1 ASN 233 HD22 0.11 0.07 0.04 -0.04 7.74 7.91 2x39A1 GLY 234 H -0.09 0.38 -0.33 -0.55 8.43 7.84 2x39A1 GLY 234 HA2 -0.07 0.03 0.51 -0.51 4.01 3.97 2x39A1 GLY 234 HA3 -0.11 0.04 0.17 -0.51 4.01 3.60 2x39A1 GLY 235 H -0.20 0.27 -0.28 -0.55 8.43 7.67 2x39A1 GLY 235 HA2 -1.03 -0.01 0.26 -0.51 4.01 2.73 2x39A1 GLY 235 HA3 -0.66 0.32 0.35 -0.51 4.01 3.51 2x39A1 GLU 236 H -0.15 0.13 0.26 -0.55 8.60 8.30 2x39A1 GLU 236 HA 0.04 0.22 0.62 -0.75 4.29 4.41 2x39A1 GLU 236 HB2 0.21 -0.20 0.13 -0.04 2.09 2.19 2x39A1 GLU 236 HB3 0.17 0.05 0.16 -0.04 1.99 2.33 2x39A1 GLU 236 HG2 0.08 0.27 0.07 -0.04 2.34 2.72 2x39A1 GLU 236 HG3 0.05 -0.05 0.10 -0.04 2.34 2.40 2x39A1 LEU 237 H 0.07 0.90 0.41 -0.55 8.37 9.21 2x39A1 LEU 237 HA 0.20 0.07 0.43 -0.75 4.35 4.29 2x39A1 LEU 237 HB2 0.01 0.22 0.19 -0.04 1.64 2.01 2x39A1 LEU 237 HB3 0.11 -0.07 -0.01 -0.04 1.64 1.62 2x39A1 LEU 237 HG 0.25 -0.04 -0.03 -0.04 1.64 1.77 2x39A1 LEU 237 HD13 -0.40 0.01 -0.07 -0.04 0.93 0.43 2x39A1 LEU 237 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2x39A1 PHE 238 H 0.27 0.35 -0.24 -0.55 8.34 8.16 2x39A1 PHE 238 HA 0.04 0.06 0.43 -0.75 4.62 4.39 2x39A1 PHE 238 HB2 0.06 -0.14 -0.29 -0.04 3.15 2.74 2x39A1 PHE 238 HB3 0.08 0.02 -0.08 -0.04 3.06 3.04 2x39A1 PHE 238 HD2 0.07 0.00 -0.05 -0.04 7.28 7.26 2x39A1 PHE 238 HE2 0.04 0.03 -0.04 -0.04 7.38 7.37 2x39A1 PHE 238 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 2x39A1 PHE 239 H 0.21 0.34 -0.30 -0.55 8.34 8.04 2x39A1 PHE 239 HA -0.29 0.01 0.35 -0.75 4.62 3.94 2x39A1 PHE 239 HB2 -0.12 -0.14 0.15 -0.04 3.15 3.00 2x39A1 PHE 239 HB3 -0.31 0.24 0.18 -0.04 3.06 3.13 2x39A1 PHE 239 HD2 -0.41 -0.06 -0.18 -0.04 7.28 6.58 2x39A1 PHE 239 HE2 0.01 -0.04 -0.17 -0.04 7.38 7.13 2x39A1 PHE 239 HZ -0.04 0.05 -0.01 -0.04 7.32 7.27 2x39A1 HIS 240 H 0.20 0.29 -0.18 -0.55 8.41 8.17 2x39A1 HIS 240 HA 0.03 0.06 0.25 -0.75 4.63 4.22 2x39A1 HIS 240 HB2 0.18 0.06 0.12 -0.04 3.26 3.58 2x39A1 HIS 240 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 2x39A1 HIS 240 HD2 0.03 0.07 -0.25 -0.04 6.97 6.77 2x39A1 HIS 240 HE1 -0.45 -0.07 -0.06 -0.04 7.75 7.12 2x39A1 LEU 241 H 0.09 0.57 -0.11 -0.55 8.37 8.37 2x39A1 LEU 241 HA -0.31 0.04 0.20 -0.75 4.35 3.54 2x39A1 LEU 241 HB2 -0.28 -0.00 -0.02 -0.04 1.64 1.30 2x39A1 LEU 241 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.46 2x39A1 LEU 241 HG -0.23 0.10 -0.30 -0.04 1.64 1.17 2x39A1 LEU 241 HD13 -0.98 0.01 -0.23 -0.04 0.93 -0.31 2x39A1 LEU 241 HD23 -0.15 0.02 -0.31 -0.04 0.89 0.41 2x39A1 SER 242 H -0.26 0.43 -0.27 -0.55 8.46 7.82 2x39A1 SER 242 HA -0.19 0.06 0.49 -0.75 4.49 4.09 2x39A1 SER 242 HB2 -0.51 0.09 0.10 -0.04 3.95 3.58 2x39A1 SER 242 HB3 -0.34 -0.07 0.03 -0.04 3.93 3.52 2x39A1 ARG 243 H -0.30 0.38 -0.24 -0.55 8.46 7.75 2x39A1 ARG 243 HA -0.19 0.01 0.53 -0.75 4.34 3.94 2x39A1 ARG 243 HB2 -0.38 -0.04 0.09 -0.04 1.90 1.54 2x39A1 ARG 243 HB3 -0.15 0.11 0.15 -0.04 1.80 1.86 2x39A1 ARG 243 HG2 -0.04 0.02 -0.26 -0.04 1.67 1.34 2x39A1 ARG 243 HG3 -0.09 -0.05 0.01 -0.04 1.67 1.50 2x39A1 ARG 243 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 2x39A1 ARG 243 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 2x39A1 GLU 244 H -0.05 0.51 -0.10 -0.55 8.60 8.41 2x39A1 GLU 244 HA -0.01 0.07 0.50 -0.75 4.29 4.09 2x39A1 GLU 244 HB2 0.15 0.02 -0.03 -0.04 2.09 2.20 2x39A1 GLU 244 HB3 0.11 0.01 0.11 -0.04 1.99 2.17 2x39A1 GLU 244 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2x39A1 GLU 244 HG3 0.05 0.10 0.03 -0.04 2.34 2.47 2x39A1 ARG 245 H -0.11 0.43 -0.27 -0.55 8.46 7.97 2x39A1 ARG 245 HA -0.11 0.04 0.37 -0.75 4.34 3.89 2x39A1 ARG 245 HB2 -0.05 0.06 0.19 -0.04 1.90 2.06 2x39A1 ARG 245 HB3 -0.06 -0.06 0.06 -0.04 1.80 1.70 2x39A1 ARG 245 HG2 -0.05 0.03 -0.64 -0.04 1.67 0.97 2x39A1 ARG 245 HG3 -0.05 -0.09 -0.09 -0.04 1.67 1.40 2x39A1 ARG 245 HD2 -0.07 -0.07 0.01 -0.04 3.22 3.06 2x39A1 ARG 245 HD3 -0.09 0.23 -0.09 -0.04 3.22 3.23 2x39A1 VAL 246 H -0.06 0.57 -0.48 -0.55 8.24 7.72 2x39A1 VAL 246 HA -0.19 0.14 0.63 -0.75 4.13 3.95 2x39A1 VAL 246 HB -0.07 0.06 -0.42 -0.04 2.12 1.65 2x39A1 VAL 246 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 2x39A1 VAL 246 HG23 -0.05 0.00 -0.21 -0.04 0.95 0.65 2x39A1 PHE 247 H -0.05 0.85 0.31 -0.55 8.34 8.90 2x39A1 PHE 247 HA -0.01 0.13 0.94 -0.75 4.62 4.93 2x39A1 PHE 247 HB2 0.05 0.04 0.02 -0.04 3.15 3.23 2x39A1 PHE 247 HB3 0.03 -0.14 0.05 -0.04 3.06 2.95 2x39A1 PHE 247 HD2 0.11 0.05 -0.15 -0.04 7.28 7.25 2x39A1 PHE 247 HE2 0.06 0.01 -0.20 -0.04 7.38 7.22 2x39A1 PHE 247 HZ 0.05 -0.05 -0.15 -0.04 7.32 7.13 2x39A1 THR 248 H 0.10 0.11 0.15 -0.55 8.28 8.09 2x39A1 THR 248 HA 0.04 0.19 0.67 -0.75 4.39 4.53 2x39A1 THR 248 HB -0.01 -0.06 0.19 -0.04 4.32 4.40 2x39A1 THR 248 HG23 -0.00 0.06 0.10 -0.04 1.22 1.34 2x39A1 GLU 249 H 0.02 0.19 0.20 -0.55 8.60 8.47 2x39A1 GLU 249 HA 0.13 0.15 0.54 -0.75 4.29 4.35 2x39A1 GLU 249 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 2x39A1 GLU 249 HB3 0.09 0.01 0.06 -0.04 1.99 2.11 2x39A1 GLU 249 HG2 0.09 0.07 0.10 -0.04 2.34 2.56 2x39A1 GLU 249 HG3 0.03 0.08 0.15 -0.04 2.34 2.56 2x39A1 GLU 250 H -0.03 0.09 -0.12 -0.55 8.60 7.99 2x39A1 GLU 250 HA -0.09 0.12 0.42 -0.75 4.29 3.98 2x39A1 GLU 250 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 2x39A1 GLU 250 HB3 -0.08 0.02 0.04 -0.04 1.99 1.93 2x39A1 GLU 250 HG2 -0.08 0.05 -0.01 -0.04 2.34 2.26 2x39A1 GLU 250 HG3 -0.09 0.03 -0.04 -0.04 2.34 2.21 2x39A1 ARG 251 H -0.06 0.03 -0.24 -0.55 8.46 7.63 2x39A1 ARG 251 HA -0.28 0.11 0.55 -0.75 4.34 3.96 2x39A1 ARG 251 HB2 -0.21 0.01 0.10 -0.04 1.90 1.75 2x39A1 ARG 251 HB3 -0.09 0.05 0.09 -0.04 1.80 1.81 2x39A1 ARG 251 HG2 -0.64 0.02 -0.19 -0.04 1.67 0.82 2x39A1 ARG 251 HG3 -0.73 -0.01 0.02 -0.04 1.67 0.90 2x39A1 ARG 251 HD2 -0.33 0.05 -0.04 -0.04 3.22 2.86 2x39A1 ARG 251 HD3 -0.48 -0.01 0.00 -0.04 3.22 2.69 2x39A1 ALA 252 H 0.10 0.59 -0.18 -0.55 8.40 8.36 2x39A1 ALA 252 HA 0.30 0.01 0.43 -0.75 4.34 4.32 2x39A1 ALA 252 HB3 0.21 0.03 0.01 -0.04 1.41 1.63 2x39A1 ARG 253 H 0.13 0.56 -0.27 -0.55 8.46 8.33 2x39A1 ARG 253 HA 0.41 -0.02 0.38 -0.75 4.34 4.35 2x39A1 ARG 253 HB2 -0.23 0.03 0.10 -0.04 1.90 1.75 2x39A1 ARG 253 HB3 -0.05 0.10 0.17 -0.04 1.80 1.97 2x39A1 ARG 253 HG2 -0.01 -0.00 -0.19 -0.04 1.67 1.43 2x39A1 ARG 253 HG3 0.11 -0.07 -0.01 -0.04 1.67 1.66 2x39A1 ARG 253 HD2 -0.20 -0.09 -0.03 -0.04 3.22 2.87 2x39A1 ARG 253 HD3 -0.79 0.27 0.06 -0.04 3.22 2.72 2x39A1 PHE 254 H 0.07 0.45 -0.24 -0.55 8.34 8.06 2x39A1 PHE 254 HA -0.09 0.01 0.33 -0.75 4.62 4.11 2x39A1 PHE 254 HB2 -0.21 0.02 0.12 -0.04 3.15 3.04 2x39A1 PHE 254 HB3 -0.43 0.12 0.23 -0.04 3.06 2.94 2x39A1 PHE 254 HD2 -0.36 -0.01 -0.09 -0.04 7.28 6.78 2x39A1 PHE 254 HE2 0.00 0.09 -0.08 -0.04 7.38 7.34 2x39A1 PHE 254 HZ -0.17 0.03 -0.10 -0.04 7.32 7.03 2x39A1 TYR 255 H -0.02 0.48 -0.07 -0.55 8.29 8.13 2x39A1 TYR 255 HA -0.10 0.01 0.42 -0.75 4.56 4.13 2x39A1 TYR 255 HB2 0.15 0.08 0.09 -0.04 3.06 3.34 2x39A1 TYR 255 HB3 0.09 -0.06 -0.03 -0.04 2.98 2.94 2x39A1 TYR 255 HD2 0.16 -0.06 -0.06 -0.04 7.15 7.16 2x39A1 TYR 255 HE2 -0.37 0.12 -0.03 -0.04 6.85 6.53 2x39A1 GLY 256 H 0.27 0.77 -0.11 -0.55 8.43 8.81 2x39A1 GLY 256 HA2 0.24 -0.03 0.37 -0.51 4.01 4.09 2x39A1 GLY 256 HA3 0.41 0.09 0.28 -0.51 4.01 4.28 2x39A1 ALA 257 H 0.14 0.63 -0.25 -0.55 8.40 8.36 2x39A1 ALA 257 HA 0.06 -0.02 0.27 -0.75 4.34 3.90 2x39A1 ALA 257 HB3 -0.38 0.03 0.07 -0.04 1.41 1.09 2x39A1 GLU 258 H -0.26 0.50 -0.10 -0.55 8.60 8.19 2x39A1 GLU 258 HA -0.26 0.01 0.63 -0.75 4.29 3.91 2x39A1 GLU 258 HB2 -0.41 0.10 0.18 -0.04 2.09 1.92 2x39A1 GLU 258 HB3 -1.11 -0.02 0.05 -0.04 1.99 0.86 2x39A1 GLU 258 HG2 -0.93 -0.03 0.04 -0.04 2.34 1.39 2x39A1 GLU 258 HG3 -0.92 0.21 0.11 -0.04 2.34 1.70 2x39A1 ILE 259 H -0.00 0.66 -0.08 -0.55 8.25 8.29 2x39A1 ILE 259 HA 0.02 0.03 0.53 -0.75 4.18 4.00 2x39A1 ILE 259 HB 0.12 0.13 0.12 -0.04 1.89 2.21 2x39A1 ILE 259 HG12 -0.00 -0.06 -0.02 -0.04 1.49 1.37 2x39A1 ILE 259 HG13 0.02 0.10 0.04 -0.04 1.21 1.33 2x39A1 ILE 259 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.78 2x39A1 ILE 259 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.76 2x39A1 VAL 260 H 0.16 0.65 -0.11 -0.55 8.24 8.40 2x39A1 VAL 260 HA 0.32 -0.02 0.41 -0.75 4.13 4.09 2x39A1 VAL 260 HB 0.22 0.13 0.16 -0.04 2.12 2.60 2x39A1 VAL 260 HG13 -0.34 -0.03 -0.10 -0.04 0.97 0.46 2x39A1 VAL 260 HG23 0.13 0.05 -0.02 -0.04 0.95 1.07 2x39A1 SER 261 H 0.27 0.64 -0.12 -0.55 8.46 8.70 2x39A1 SER 261 HA 0.19 -0.03 0.40 -0.75 4.49 4.30 2x39A1 SER 261 HB2 0.43 0.00 0.12 -0.04 3.95 4.46 2x39A1 SER 261 HB3 0.47 0.16 0.17 -0.04 3.93 4.70 2x39A1 ALA 262 H 0.16 0.56 -0.20 -0.55 8.40 8.38 2x39A1 ALA 262 HA -0.52 -0.01 0.42 -0.75 4.34 3.48 2x39A1 ALA 262 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2x39A1 LEU 263 H -0.03 0.67 -0.10 -0.55 8.37 8.35 2x39A1 LEU 263 HA -0.28 -0.02 0.43 -0.75 4.35 3.72 2x39A1 LEU 263 HB2 -0.07 0.13 0.20 -0.04 1.64 1.86 2x39A1 LEU 263 HB3 -0.87 -0.07 0.02 -0.04 1.64 0.68 2x39A1 LEU 263 HG -0.18 0.16 0.05 -0.04 1.64 1.63 2x39A1 LEU 263 HD13 -0.35 -0.02 -0.09 -0.04 0.93 0.43 2x39A1 LEU 263 HD23 -0.27 -0.03 0.01 -0.04 0.89 0.56 2x39A1 GLU 264 H 0.05 0.74 -0.01 -0.55 8.60 8.83 2x39A1 GLU 264 HA 0.07 -0.07 0.43 -0.75 4.29 3.96 2x39A1 GLU 264 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 2x39A1 GLU 264 HB3 0.07 0.16 0.16 -0.04 1.99 2.34 2x39A1 GLU 264 HG2 0.04 -0.10 0.06 -0.04 2.34 2.30 2x39A1 GLU 264 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 2x39A1 TYR 265 H 0.04 0.53 -0.21 -0.55 8.29 8.09 2x39A1 TYR 265 HA -0.01 0.01 0.41 -0.75 4.56 4.20 2x39A1 TYR 265 HB2 -0.17 -0.01 0.14 -0.04 3.06 2.98 2x39A1 TYR 265 HB3 -0.43 0.13 0.19 -0.04 2.98 2.82 2x39A1 TYR 265 HD2 -0.04 -0.00 -0.06 -0.04 7.15 7.01 2x39A1 TYR 265 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2x39A1 LEU 266 H -0.04 0.59 -0.09 -0.55 8.37 8.29 2x39A1 LEU 266 HA -0.17 0.02 0.36 -0.75 4.35 3.81 2x39A1 LEU 266 HB2 -0.05 0.01 0.20 -0.04 1.64 1.76 2x39A1 LEU 266 HB3 0.09 0.03 -0.04 -0.04 1.64 1.68 2x39A1 LEU 266 HG 0.07 0.15 0.01 -0.04 1.64 1.83 2x39A1 LEU 266 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.82 2x39A1 LEU 266 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2x39A1 HIS 267 H -0.02 0.64 0.02 -0.55 8.41 8.50 2x39A1 HIS 267 HA -0.03 0.12 0.45 -0.75 4.63 4.41 2x39A1 HIS 267 HB2 0.06 0.06 0.17 -0.04 3.26 3.51 2x39A1 HIS 267 HB3 0.05 -0.07 0.09 -0.04 3.20 3.22 2x39A1 HIS 267 HD2 -0.05 0.31 0.15 -0.04 6.97 7.33 2x39A1 HIS 267 HE1 -0.62 -0.02 -0.00 -0.04 7.75 7.07 2x39A1 SER 268 H -0.01 0.53 -0.23 -0.55 8.46 8.19 2x39A1 SER 268 HA -0.00 -0.04 0.61 -0.75 4.49 4.30 2x39A1 SER 268 HB2 -0.02 -0.11 0.14 -0.04 3.95 3.92 2x39A1 SER 268 HB3 -0.01 0.06 0.17 -0.04 3.93 4.11 2x39A1 ARG 269 H -0.18 0.47 -0.29 -0.55 8.46 7.90 2x39A1 ARG 269 HA -0.12 0.11 0.84 -0.75 4.34 4.42 2x39A1 ARG 269 HB2 -0.20 0.04 0.12 -0.04 1.90 1.82 2x39A1 ARG 269 HB3 -0.14 -0.02 0.20 -0.04 1.80 1.80 2x39A1 ARG 269 HG2 -0.80 0.17 -0.01 -0.04 1.67 1.00 2x39A1 ARG 269 HG3 -0.60 -0.06 0.03 -0.04 1.67 1.00 2x39A1 ARG 269 HD2 -0.17 0.02 0.01 -0.04 3.22 3.04 2x39A1 ARG 269 HD3 -0.26 -0.07 0.01 -0.04 3.22 2.86 2x39A1 ASP 270 H -0.04 0.35 -0.39 -0.55 8.40 7.78 2x39A1 ASP 270 HA -0.03 0.29 0.29 -0.75 4.63 4.43 2x39A1 ASP 270 HB2 -0.03 0.17 -0.13 -0.04 2.71 2.68 2x39A1 ASP 270 HB3 -0.03 -0.29 0.00 -0.04 2.70 2.35 2x39A1 VAL 271 H -0.00 0.56 -0.10 -0.55 8.24 8.14 2x39A1 VAL 271 HA 0.01 0.30 1.04 -0.75 4.13 4.73 2x39A1 VAL 271 HB 0.03 -0.04 -0.02 -0.04 2.12 2.05 2x39A1 VAL 271 HG13 0.10 -0.04 -0.30 -0.04 0.97 0.70 2x39A1 VAL 271 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.73 2x39A1 VAL 272 H 0.01 0.64 0.24 -0.55 8.24 8.58 2x39A1 VAL 272 HA 0.07 0.08 0.81 -0.75 4.13 4.34 2x39A1 VAL 272 HB -0.00 0.03 0.07 -0.04 2.12 2.17 2x39A1 VAL 272 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 2x39A1 VAL 272 HG23 -0.14 0.03 -0.12 -0.04 0.95 0.68 2x39A1 TYR 273 H 0.18 0.10 0.07 -0.55 8.29 8.09 2x39A1 TYR 273 HA 0.04 0.15 0.24 -0.75 4.56 4.23 2x39A1 TYR 273 HB2 0.03 0.09 -0.04 -0.04 3.06 3.10 2x39A1 TYR 273 HB3 -0.05 -0.07 0.06 -0.04 2.98 2.88 2x39A1 TYR 273 HD2 0.01 -0.03 -0.17 -0.04 7.15 6.91 2x39A1 TYR 273 HE2 -0.53 0.04 -0.53 -0.04 6.85 5.78 2x39A1 ARG 274 H 0.03 0.01 -0.05 -0.55 8.46 7.90 2x39A1 ARG 274 HA -0.05 -0.03 0.20 -0.75 4.34 3.71 2x39A1 ARG 274 HB2 -0.17 0.31 -0.31 -0.04 1.90 1.70 2x39A1 ARG 274 HB3 -0.10 0.01 -0.04 -0.04 1.80 1.63 2x39A1 ARG 274 HG2 0.04 -0.11 -0.17 -0.04 1.67 1.39 2x39A1 ARG 274 HG3 -0.01 0.03 -0.56 -0.04 1.67 1.09 2x39A1 ARG 274 HD2 0.08 -0.00 -0.12 -0.04 3.22 3.14 2x39A1 ARG 274 HD3 0.19 -0.06 -0.14 -0.04 3.22 3.17 2x39A1 ASP 275 H -0.66 0.12 -0.70 -0.55 8.40 6.61 2x39A1 ASP 275 HA -0.17 0.22 0.83 -0.75 4.63 4.74 2x39A1 ASP 275 HB2 -0.39 0.04 -0.20 -0.04 2.71 2.12 2x39A1 ASP 275 HB3 -0.55 0.07 0.02 -0.04 2.70 2.21 2x39A1 ILE 276 H 0.07 0.07 -0.19 -0.55 8.25 7.64 2x39A1 ILE 276 HA 0.14 0.07 0.38 -0.75 4.18 4.01 2x39A1 ILE 276 HB 0.06 -0.03 0.05 -0.04 1.89 1.94 2x39A1 ILE 276 HG12 0.26 -0.14 -0.03 -0.04 1.49 1.54 2x39A1 ILE 276 HG13 0.01 0.09 0.01 -0.04 1.21 1.29 2x39A1 ILE 276 HG23 0.02 0.01 -0.28 -0.04 0.93 0.63 2x39A1 ILE 276 HD13 -0.13 0.02 -0.05 -0.04 0.88 0.68 2x39A1 LYS 277 H -0.13 0.30 0.24 -0.55 8.42 8.27 2x39A1 LYS 277 HA -0.72 0.15 0.18 -0.75 4.32 3.18 2x39A1 LYS 277 HB2 -0.65 -0.15 0.10 -0.04 1.87 1.13 2x39A1 LYS 277 HB3 -1.33 0.21 0.08 -0.04 1.79 0.72 2x39A1 LYS 277 HG2 -0.25 0.36 -0.20 -0.04 1.46 1.33 2x39A1 LYS 277 HG3 -0.19 -0.29 -0.12 -0.04 1.46 0.82 2x39A1 LYS 277 HD2 -0.19 -0.08 -0.05 -0.04 1.69 1.33 2x39A1 LYS 277 HD3 -0.24 0.05 -0.10 -0.04 1.68 1.35 2x39A1 LYS 277 HE2 -0.12 0.11 -0.09 -0.04 2.99 2.85 2x39A1 LYS 277 HE3 -0.10 -0.07 -0.09 -0.04 2.99 2.69 2x39A1 LEU 278 H 0.01 0.23 0.09 -0.55 8.37 8.15 2x39A1 LEU 278 HA 0.05 0.14 0.29 -0.75 4.35 4.08 2x39A1 LEU 278 HB2 0.10 0.01 0.05 -0.04 1.64 1.76 2x39A1 LEU 278 HB3 0.23 -0.06 -0.08 -0.04 1.64 1.69 2x39A1 LEU 278 HG 0.21 -0.01 0.01 -0.04 1.64 1.81 2x39A1 LEU 278 HD13 0.18 0.03 -0.11 -0.04 0.93 0.99 2x39A1 LEU 278 HD23 0.11 0.02 -0.10 -0.04 0.89 0.89 2x39A1 GLU 279 H -0.11 0.11 -0.20 -0.55 8.60 7.85 2x39A1 GLU 279 HA 0.08 0.04 0.53 -0.75 4.29 4.19 2x39A1 GLU 279 HB2 -0.10 0.03 -0.01 -0.04 2.09 1.97 2x39A1 GLU 279 HB3 -0.02 0.04 0.00 -0.04 1.99 1.98 2x39A1 GLU 279 HG2 -0.14 0.05 0.00 -0.04 2.34 2.21 2x39A1 GLU 279 HG3 -0.24 -0.02 -0.01 -0.04 2.34 2.03 2x39A1 ASN 280 H -0.06 0.26 -0.33 -0.55 8.53 7.86 2x39A1 ASN 280 HA -0.03 0.11 0.52 -0.75 4.76 4.62 2x39A1 ASN 280 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.89 2x39A1 ASN 280 HB3 -0.00 0.13 0.21 -0.04 2.79 3.09 2x39A1 ASN 280 HD21 -0.12 -0.11 -0.00 -0.04 7.03 6.76 2x39A1 ASN 280 HD22 -0.02 0.25 0.08 -0.04 7.74 8.01 2x39A1 LEU 281 H -0.00 0.18 -0.40 -0.55 8.37 7.60 2x39A1 LEU 281 HA -0.04 0.19 0.89 -0.75 4.35 4.63 2x39A1 LEU 281 HB2 -0.00 -0.07 0.19 -0.04 1.64 1.72 2x39A1 LEU 281 HB3 -0.04 0.04 0.01 -0.04 1.64 1.61 2x39A1 LEU 281 HG -0.04 0.13 -0.10 -0.04 1.64 1.59 2x39A1 LEU 281 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 2x39A1 LEU 281 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 2x39A1 MET 282 H -0.00 0.75 0.20 -0.55 8.47 8.87 2x39A1 MET 282 HA -0.00 0.16 0.95 -0.75 4.52 4.88 2x39A1 MET 282 HB2 0.03 -0.05 -0.14 -0.04 2.15 1.95 2x39A1 MET 282 HB3 0.01 0.06 -0.03 -0.04 2.03 2.03 2x39A1 MET 282 HG2 0.03 0.03 -0.18 -0.04 2.63 2.47 2x39A1 MET 282 HG3 0.07 -0.06 -0.12 -0.04 2.56 2.41 2x39A1 MET 282 HE3 0.11 0.00 -0.12 -0.04 2.10 2.06 2x39A1 LEU 283 H -0.04 0.67 0.08 -0.55 8.37 8.54 2x39A1 LEU 283 HA -0.02 0.35 0.77 -0.75 4.35 4.69 2x39A1 LEU 283 HB2 -0.08 0.01 -0.07 -0.04 1.64 1.46 2x39A1 LEU 283 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.51 2x39A1 LEU 283 HG -0.16 -0.07 -0.32 -0.04 1.64 1.05 2x39A1 LEU 283 HD13 -0.30 0.02 -0.12 -0.04 0.93 0.49 2x39A1 LEU 283 HD23 -0.28 0.04 -0.32 -0.04 0.89 0.30 2x39A1 ASP 284 H 0.04 0.64 0.15 -0.55 8.40 8.68 2x39A1 ASP 284 HA -0.04 -0.01 0.81 -0.75 4.63 4.63 2x39A1 ASP 284 HB2 0.02 -0.04 0.23 -0.04 2.71 2.87 2x39A1 ASP 284 HB3 0.05 0.14 0.04 -0.04 2.70 2.89 2x39A1 LYS 285 H -0.03 0.20 0.21 -0.55 8.42 8.24 2x39A1 LYS 285 HA -0.07 0.10 0.32 -0.75 4.32 3.92 2x39A1 LYS 285 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 2x39A1 LYS 285 HB3 -0.03 -0.03 0.17 -0.04 1.79 1.86 2x39A1 LYS 285 HG2 0.00 -0.09 0.11 -0.04 1.46 1.45 2x39A1 LYS 285 HG3 -0.00 0.09 -0.20 -0.04 1.46 1.30 2x39A1 LYS 285 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2x39A1 LYS 285 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 2x39A1 LYS 285 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2x39A1 LYS 285 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2x39A1 ASP 286 H 0.02 -0.04 -0.25 -0.55 8.40 7.57 2x39A1 ASP 286 HA -0.08 0.23 0.84 -0.75 4.63 4.87 2x39A1 ASP 286 HB2 0.21 -0.08 0.03 -0.04 2.71 2.83 2x39A1 ASP 286 HB3 0.04 0.09 0.09 -0.04 2.70 2.88 2x39A1 GLY 287 H -0.06 0.17 -0.20 -0.55 8.43 7.79 2x39A1 GLY 287 HA2 -0.11 0.04 0.29 -0.51 4.01 3.73 2x39A1 GLY 287 HA3 -0.20 0.33 0.79 -0.51 4.01 4.42 2x39A1 HIS 288 H 0.07 -0.09 -0.04 -0.55 8.41 7.82 2x39A1 HIS 288 HA 0.26 0.14 0.75 -0.75 4.63 5.03 2x39A1 HIS 288 HB2 0.16 -0.10 0.02 -0.04 3.26 3.30 2x39A1 HIS 288 HB3 0.25 0.13 0.01 -0.04 3.20 3.54 2x39A1 HIS 288 HD2 0.08 -0.13 -0.06 -0.04 6.97 6.82 2x39A1 HIS 288 HE1 0.25 0.09 -0.05 -0.04 7.75 8.00 2x39A1 ILE 289 H 0.03 0.09 0.13 -0.55 8.25 7.94 2x39A1 ILE 289 HA 0.00 0.31 0.62 -0.75 4.18 4.35 2x39A1 ILE 289 HB -0.20 -0.06 0.07 -0.04 1.89 1.66 2x39A1 ILE 289 HG12 0.08 -0.02 0.07 -0.04 1.49 1.57 2x39A1 ILE 289 HG13 -0.01 0.04 0.06 -0.04 1.21 1.25 2x39A1 ILE 289 HG23 -0.01 -0.00 -0.25 -0.04 0.93 0.63 2x39A1 ILE 289 HD13 -0.25 0.01 -0.11 -0.04 0.88 0.49 2x39A1 LYS 290 H 0.03 0.70 0.19 -0.55 8.42 8.79 2x39A1 LYS 290 HA 0.13 0.16 0.39 -0.75 4.32 4.25 2x39A1 LYS 290 HB2 0.06 -0.09 -0.12 -0.04 1.87 1.67 2x39A1 LYS 290 HB3 0.09 -0.02 -0.22 -0.04 1.79 1.60 2x39A1 LYS 290 HG2 0.10 0.03 -0.44 -0.04 1.46 1.11 2x39A1 LYS 290 HG3 0.06 -0.12 -0.22 -0.04 1.46 1.14 2x39A1 LYS 290 HD2 0.08 -0.06 -0.44 -0.04 1.69 1.24 2x39A1 LYS 290 HD3 0.12 0.31 -0.07 -0.04 1.68 2.00 2x39A1 LYS 290 HE2 0.03 -0.13 -0.06 -0.04 2.99 2.80 2x39A1 LYS 290 HE3 0.03 -0.14 -0.08 -0.04 2.99 2.76 2x39A1 ILE 291 H 0.08 0.68 0.17 -0.55 8.25 8.63 2x39A1 ILE 291 HA -0.09 0.22 0.88 -0.75 4.18 4.44 2x39A1 ILE 291 HB -0.02 -0.04 0.16 -0.04 1.89 1.95 2x39A1 ILE 291 HG12 -0.15 -0.03 0.03 -0.04 1.49 1.30 2x39A1 ILE 291 HG13 -0.02 0.16 0.07 -0.04 1.21 1.37 2x39A1 ILE 291 HG23 -0.76 0.00 -0.08 -0.04 0.93 0.05 2x39A1 ILE 291 HD13 -0.25 -0.03 -0.03 -0.04 0.88 0.54 2x39A1 THR 292 H -0.14 0.61 0.35 -0.55 8.28 8.55 2x39A1 THR 292 HA -0.00 0.11 0.74 -0.75 4.39 4.48 2x39A1 THR 292 HB 0.03 -0.10 0.06 -0.04 4.32 4.27 2x39A1 THR 292 HG23 0.07 0.05 -0.25 -0.04 1.22 1.04 2x39A1 ASP 293 H -0.09 0.11 0.06 -0.55 8.40 7.94 2x39A1 ASP 293 HA -0.10 -0.05 0.34 -0.75 4.63 4.08 2x39A1 ASP 293 HB2 -0.10 0.23 -0.06 -0.04 2.71 2.74 2x39A1 ASP 293 HB3 -0.10 -0.04 0.04 -0.04 2.70 2.55 2x39A1 PHE 294 H 0.08 0.13 0.06 -0.55 8.34 8.05 2x39A1 PHE 294 HA 0.04 0.23 0.57 -0.75 4.62 4.71 2x39A1 PHE 294 HB2 -0.04 0.03 0.06 -0.04 3.15 3.16 2x39A1 PHE 294 HB3 0.03 0.06 0.07 -0.04 3.06 3.18 2x39A1 PHE 294 HD2 0.10 -0.04 -0.10 -0.04 7.28 7.19 2x39A1 PHE 294 HE2 0.00 0.02 -0.11 -0.04 7.38 7.24 2x39A1 PHE 294 HZ -0.02 0.03 -0.13 -0.04 7.32 7.16 2x39A1 GLY 295 H -0.07 0.06 -0.34 -0.55 8.43 7.53 2x39A1 GLY 295 HA2 0.02 0.16 0.19 -0.51 4.01 3.88 2x39A1 GLY 295 HA3 -0.06 -0.02 0.21 -0.51 4.01 3.63 2x39A1 LEU 296 H -0.22 0.07 -0.37 -0.55 8.37 7.30 2x39A1 LEU 296 HA -0.32 0.16 0.70 -0.75 4.35 4.14 2x39A1 LEU 296 HB2 -0.32 0.02 -0.08 -0.04 1.64 1.22 2x39A1 LEU 296 HB3 -0.23 0.03 -0.04 -0.04 1.64 1.36 2x39A1 LEU 296 HG -0.25 -0.11 -0.15 -0.04 1.64 1.09 2x39A1 LEU 296 HD13 -0.18 0.00 -0.05 -0.04 0.93 0.66 2x39A1 LEU 296 HD23 -0.42 0.04 -0.06 -0.04 0.89 0.40 2x39A1 CYS 297 H -0.07 0.21 -0.27 -0.55 8.50 7.82 2x39A1 CYS 297 HA -0.04 0.24 0.52 -0.75 4.58 4.54 2x39A1 CYS 297 HB2 0.08 0.07 -0.04 -0.04 2.97 3.04 2x39A1 CYS 297 HB3 0.08 -0.01 -0.17 -0.04 2.97 2.83 2x39A1 LYS 298 H 0.01 0.47 0.28 -0.55 8.42 8.63 2x39A1 LYS 298 HA 0.01 0.13 0.76 -0.75 4.32 4.46 2x39A1 LYS 298 HB2 -0.00 0.03 0.00 -0.04 1.87 1.86 2x39A1 LYS 298 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.71 2x39A1 LYS 298 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.28 2x39A1 LYS 298 HG3 -0.02 0.22 -0.05 -0.04 1.46 1.57 2x39A1 LYS 298 HD2 0.01 0.02 0.11 -0.04 1.69 1.78 2x39A1 LYS 298 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2x39A1 LYS 298 HE2 -0.04 -0.07 0.04 -0.04 2.99 2.88 2x39A1 LYS 298 HE3 -0.02 0.09 0.03 -0.04 2.99 3.04 2x39A1 GLU 299 H 0.01 0.11 0.06 -0.55 8.60 8.23 2x39A1 GLU 299 HA -0.00 0.26 0.91 -0.75 4.29 4.70 2x39A1 GLU 299 HB2 0.00 -0.03 0.00 -0.04 2.09 2.02 2x39A1 GLU 299 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2x39A1 GLU 299 HG2 0.01 0.06 -0.12 -0.04 2.34 2.24 2x39A1 GLU 299 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.14 2x39A1 GLY 300 H -0.02 0.25 0.18 -0.55 8.43 8.30 2x39A1 GLY 300 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 2x39A1 GLY 300 HA3 -0.02 -0.00 0.40 -0.51 4.01 3.88 2x39A1 ILE 301 H -0.03 0.68 -0.16 -0.55 8.25 8.19 2x39A1 ILE 301 HA -0.04 0.11 0.82 -0.75 4.18 4.32 2x39A1 ILE 301 HB -0.06 -0.03 -0.11 -0.04 1.89 1.65 2x39A1 ILE 301 HG12 -0.04 0.10 -0.47 -0.04 1.49 1.04 2x39A1 ILE 301 HG13 -0.06 -0.09 -0.20 -0.04 1.21 0.82 2x39A1 ILE 301 HG23 -0.07 -0.03 -0.26 -0.04 0.93 0.53 2x39A1 ILE 301 HD13 -0.06 0.02 -0.25 -0.04 0.88 0.54 2x39A1 SER 302 H -0.03 0.19 0.04 -0.55 8.46 8.12 2x39A1 SER 302 HA -0.02 0.24 0.91 -0.75 4.49 4.87 2x39A1 SER 302 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 2x39A1 SER 302 HB3 -0.02 0.06 -0.03 -0.04 3.93 3.91 2x39A1 ASP 303 H -0.00 0.18 0.14 -0.55 8.40 8.17 2x39A1 ASP 303 HA 0.01 0.08 0.38 -0.75 4.63 4.35 2x39A1 ASP 303 HB2 -0.00 0.05 -0.11 -0.04 2.71 2.60 2x39A1 ASP 303 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 2x39A1 GLY 304 H -0.00 0.08 0.18 -0.55 8.43 8.14 2x39A1 GLY 304 HA2 0.00 0.13 0.62 -0.51 4.01 4.25 2x39A1 GLY 304 HA3 0.00 -0.04 0.36 -0.51 4.01 3.82 2x39A1 ALA 305 H -0.03 0.54 -0.17 -0.55 8.40 8.19 2x39A1 ALA 305 HA -0.03 0.01 0.53 -0.75 4.34 4.09 2x39A1 ALA 305 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.44 2x39A1 THR 306 H -0.07 0.10 0.19 -0.55 8.28 7.96 2x39A1 THR 306 HA -0.12 0.26 0.88 -0.75 4.39 4.65 2x39A1 THR 306 HB -0.15 -0.05 0.03 -0.04 4.32 4.11 2x39A1 THR 306 HG23 -0.04 0.01 -0.28 -0.04 1.22 0.86 2x39A1 MET 307 H -0.43 0.54 0.42 -0.55 8.47 8.45 2x39A1 MET 307 HA -0.21 0.14 0.85 -0.75 4.52 4.54 2x39A1 MET 307 HB2 -0.95 0.03 -0.02 -0.04 2.15 1.17 2x39A1 MET 307 HB3 -0.30 -0.04 0.01 -0.04 2.03 1.66 2x39A1 MET 307 HG2 -0.12 0.04 -0.10 -0.04 2.63 2.40 2x39A1 MET 307 HG3 -0.18 -0.03 -0.57 -0.04 2.56 1.74 2x39A1 MET 307 HE3 -0.04 0.03 -0.25 -0.04 2.10 1.80 2x39A1 LYS 308 H -0.16 0.13 0.09 -0.55 8.42 7.93 2x39A1 LYS 308 HA -0.11 0.34 0.78 -0.75 4.32 4.57 2x39A1 LYS 308 HB2 -0.04 0.00 0.06 -0.04 1.87 1.85 2x39A1 LYS 308 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 2x39A1 LYS 308 HG2 -0.07 0.02 -0.26 -0.04 1.46 1.12 2x39A1 LYS 308 HG3 -0.12 -0.11 -0.44 -0.04 1.46 0.75 2x39A1 LYS 308 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 2x39A1 LYS 308 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.55 2x39A1 LYS 308 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2x39A1 LYS 308 HE3 -0.07 0.01 -0.13 -0.04 2.99 2.76 2x39A1 PHE 310 HA -0.01 -0.02 0.18 -0.75 4.62 4.01 2x39A1 PHE 310 HB2 -0.01 0.06 0.25 -0.04 3.15 3.41 2x39A1 PHE 310 HB3 0.00 -0.09 0.20 -0.04 3.06 3.13 2x39A1 PHE 310 HD2 -0.07 0.04 -0.00 -0.04 7.28 7.21 2x39A1 PHE 310 HE2 -0.18 -0.01 -0.14 -0.04 7.38 7.01 2x39A1 PHE 310 HZ -0.56 -0.05 -0.09 -0.04 7.32 6.58 2x39A1 CYS 311 H -0.23 0.28 0.15 -0.55 8.50 8.15 2x39A1 CYS 311 HA -0.24 0.08 0.65 -0.75 4.58 4.31 2x39A1 CYS 311 HB2 -0.11 -0.11 0.08 -0.04 2.97 2.79 2x39A1 CYS 311 HB3 -0.02 0.13 -0.28 -0.04 2.97 2.76 2x39A1 GLY 312 H -0.16 0.22 0.15 -0.55 8.43 8.09 2x39A1 GLY 312 HA2 -0.16 0.08 0.27 -0.51 4.01 3.68 2x39A1 GLY 312 HA3 -0.16 0.18 0.73 -0.51 4.01 4.26 2x39A1 THR 313 H -0.04 0.31 0.06 -0.55 8.28 8.07 2x39A1 THR 313 HA -0.02 0.21 0.73 -0.75 4.39 4.56 2x39A1 THR 313 HB 0.07 0.01 0.04 -0.04 4.32 4.40 2x39A1 THR 313 HG23 0.12 -0.06 -0.04 -0.04 1.22 1.20 2x39A1 PRO 314 HA 0.09 0.14 0.25 -0.51 4.44 4.40 2x39A1 PRO 314 HB2 -0.17 -0.02 0.11 -0.04 2.28 2.16 2x39A1 PRO 314 HB3 -0.37 0.06 0.06 -0.04 2.02 1.72 2x39A1 PRO 314 HG2 -0.21 0.03 0.07 -0.04 2.03 1.89 2x39A1 PRO 314 HG3 -0.11 0.10 0.03 -0.04 2.03 2.01 2x39A1 PRO 314 HD2 0.03 0.07 0.17 -0.04 3.68 3.90 2x39A1 PRO 314 HD3 -0.02 0.22 0.12 -0.04 3.65 3.93 2x39A1 GLU 315 H 0.12 0.06 -0.18 -0.55 8.60 8.05 2x39A1 GLU 315 HA 0.10 0.12 0.19 -0.75 4.29 3.95 2x39A1 GLU 315 HB2 0.06 -0.07 0.02 -0.04 2.09 2.06 2x39A1 GLU 315 HB3 -0.07 0.07 0.07 -0.04 1.99 2.02 2x39A1 GLU 315 HG2 0.24 0.00 0.03 -0.04 2.34 2.57 2x39A1 GLU 315 HG3 0.18 0.04 0.03 -0.04 2.34 2.55 2x39A1 TYR 316 H 0.29 0.21 -0.40 -0.55 8.29 7.84 2x39A1 TYR 316 HA 0.25 0.23 0.92 -0.75 4.56 5.21 2x39A1 TYR 316 HB2 0.05 -0.04 0.05 -0.04 3.06 3.08 2x39A1 TYR 316 HB3 0.13 0.02 0.13 -0.04 2.98 3.21 2x39A1 TYR 316 HD2 0.05 -0.02 -0.03 -0.04 7.15 7.11 2x39A1 TYR 316 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.69 2x39A1 LEU 317 H 0.13 0.32 -0.19 -0.55 8.37 8.08 2x39A1 LEU 317 HA -0.06 -0.05 0.38 -0.75 4.35 3.87 2x39A1 LEU 317 HB2 -0.12 0.06 0.01 -0.04 1.64 1.56 2x39A1 LEU 317 HB3 -0.26 0.06 -0.09 -0.04 1.64 1.31 2x39A1 LEU 317 HG -0.08 0.04 -0.28 -0.04 1.64 1.28 2x39A1 LEU 317 HD13 -0.38 0.00 -0.16 -0.04 0.93 0.35 2x39A1 LEU 317 HD23 -0.30 -0.04 -0.22 -0.04 0.89 0.28 2x39A1 ALA 318 H -0.32 0.03 0.20 -0.55 8.40 7.77 2x39A1 ALA 318 HA -2.39 0.22 0.53 -0.75 4.34 1.95 2x39A1 ALA 318 HB3 -0.44 -0.01 0.17 -0.04 1.41 1.09 2x39A1 PRO 319 HA -0.39 0.09 0.34 -0.51 4.44 3.97 2x39A1 PRO 319 HB2 -0.30 0.06 0.09 -0.04 2.28 2.08 2x39A1 PRO 319 HB3 -0.29 0.07 0.05 -0.04 2.02 1.81 2x39A1 PRO 319 HG2 -0.49 0.01 0.13 -0.04 2.03 1.64 2x39A1 PRO 319 HG3 -0.64 0.27 0.03 -0.04 2.03 1.64 2x39A1 PRO 319 HD2 -1.33 0.08 0.23 -0.04 3.68 2.62 2x39A1 PRO 319 HD3 -3.05 0.20 0.20 -0.04 3.65 0.96 2x39A1 GLU 320 H -0.31 0.15 -0.12 -0.55 8.60 7.78 2x39A1 GLU 320 HA -0.12 0.09 0.43 -0.75 4.29 3.93 2x39A1 GLU 320 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 2x39A1 GLU 320 HB3 -0.07 0.01 0.15 -0.04 1.99 2.04 2x39A1 GLU 320 HG2 -0.21 0.02 -0.07 -0.04 2.34 2.03 2x39A1 GLU 320 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 2x39A1 VAL 321 H -0.33 0.18 -0.42 -0.55 8.24 7.12 2x39A1 VAL 321 HA -0.20 0.14 0.34 -0.75 4.13 3.65 2x39A1 VAL 321 HB -0.32 0.14 0.03 -0.04 2.12 1.93 2x39A1 VAL 321 HG13 -0.16 0.02 -0.02 -0.04 0.97 0.78 2x39A1 VAL 321 HG23 -0.90 -0.04 0.01 -0.04 0.95 -0.02 2x39A1 LEU 322 H -0.22 0.30 -0.50 -0.55 8.37 7.41 2x39A1 LEU 322 HA -0.18 0.06 0.58 -0.75 4.35 4.06 2x39A1 LEU 322 HB2 -0.22 0.15 0.06 -0.04 1.64 1.60 2x39A1 LEU 322 HB3 -0.22 -0.10 0.10 -0.04 1.64 1.38 2x39A1 LEU 322 HG -0.30 0.07 -0.19 -0.04 1.64 1.18 2x39A1 LEU 322 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 2x39A1 LEU 322 HD23 -0.76 -0.02 -0.07 -0.04 0.89 -0.01 2x39A1 GLU 323 H -0.12 0.31 -0.48 -0.55 8.60 7.76 2x39A1 GLU 323 HA -0.10 0.04 0.79 -0.75 4.29 4.27 2x39A1 GLU 323 HB2 -0.06 0.19 0.08 -0.04 2.09 2.26 2x39A1 GLU 323 HB3 -0.06 -0.12 0.13 -0.04 1.99 1.90 2x39A1 GLU 323 HG2 -0.08 -0.05 -0.03 -0.04 2.34 2.14 2x39A1 GLU 323 HG3 -0.11 0.15 -0.14 -0.04 2.34 2.20 2x39A1 ASP 324 H -0.06 -0.01 0.11 -0.55 8.40 7.89 2x39A1 ASP 324 HA -0.08 0.14 0.45 -0.75 4.63 4.39 2x39A1 ASP 324 HB2 -0.04 -0.05 0.04 -0.04 2.71 2.62 2x39A1 ASP 324 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.65 2x39A1 ASN 325 H -0.03 0.07 0.19 -0.55 8.53 8.22 2x39A1 ASN 325 HA -0.02 -0.05 0.33 -0.75 4.76 4.27 2x39A1 ASN 325 HB2 -0.02 -0.10 -0.36 -0.04 2.88 2.36 2x39A1 ASN 325 HB3 -0.01 0.17 0.25 -0.04 2.79 3.16 2x39A1 ASN 325 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 2x39A1 ASN 325 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 2x39A1 ASP 326 H -0.01 0.03 0.19 -0.55 8.40 8.07 2x39A1 ASP 326 HA -0.09 0.35 0.57 -0.75 4.63 4.71 2x39A1 ASP 326 HB2 -0.16 -0.05 0.03 -0.04 2.71 2.50 2x39A1 ASP 326 HB3 -0.08 -0.07 -0.12 -0.04 2.70 2.39 2x39A1 TYR 327 H -0.49 0.51 0.42 -0.55 8.29 8.18 2x39A1 TYR 327 HA -0.02 0.09 0.74 -0.75 4.56 4.60 2x39A1 TYR 327 HB2 -0.04 -0.11 0.06 -0.04 3.06 2.94 2x39A1 TYR 327 HB3 -0.04 0.18 -0.24 -0.04 2.98 2.84 2x39A1 TYR 327 HD2 -0.03 0.15 -0.21 -0.04 7.15 7.02 2x39A1 TYR 327 HE2 -0.01 0.05 -0.14 -0.04 6.85 6.70 2x39A1 GLY 328 H 0.13 0.09 0.15 -0.55 8.43 8.25 2x39A1 GLY 328 HA2 -0.02 0.36 0.87 -0.51 4.01 4.71 2x39A1 GLY 328 HA3 0.03 0.05 0.32 -0.51 4.01 3.91 2x39A1 ARG 329 H -0.01 0.34 0.14 -0.55 8.46 8.37 2x39A1 ARG 329 HA -0.06 0.04 0.19 -0.75 4.34 3.76 2x39A1 ARG 329 HB2 -0.58 -0.04 0.13 -0.04 1.90 1.36 2x39A1 ARG 329 HB3 -0.20 0.13 0.06 -0.04 1.80 1.75 2x39A1 ARG 329 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.69 2x39A1 ARG 329 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.48 2x39A1 ARG 329 HD2 -0.29 -0.04 0.00 -0.04 3.22 2.85 2x39A1 ARG 329 HD3 -0.10 0.15 -0.05 -0.04 3.22 3.18 2x39A1 ALA 330 H 0.11 0.12 -0.44 -0.55 8.40 7.64 2x39A1 ALA 330 HA 0.40 0.09 0.35 -0.75 4.34 4.42 2x39A1 ALA 330 HB3 0.23 0.05 0.04 -0.04 1.41 1.69 2x39A1 VAL 331 H 0.08 0.42 -0.28 -0.55 8.24 7.91 2x39A1 VAL 331 HA 0.08 0.08 0.51 -0.75 4.13 4.04 2x39A1 VAL 331 HB -0.07 0.00 0.08 -0.04 2.12 2.09 2x39A1 VAL 331 HG13 -0.20 0.04 0.05 -0.04 0.97 0.81 2x39A1 VAL 331 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2x39A1 ASP 332 H -0.08 0.52 -0.20 -0.55 8.40 8.09 2x39A1 ASP 332 HA -0.04 -0.04 0.40 -0.75 4.63 4.20 2x39A1 ASP 332 HB2 -0.42 0.25 0.17 -0.04 2.71 2.67 2x39A1 ASP 332 HB3 -0.55 -0.01 0.05 -0.04 2.70 2.15 2x39A1 TRP 333 H -0.05 0.35 -0.27 -0.55 7.97 7.46 2x39A1 TRP 333 HA 0.10 -0.02 0.47 -0.75 4.62 4.42 2x39A1 TRP 333 HB2 0.15 0.15 0.10 -0.04 3.23 3.59 2x39A1 TRP 333 HB3 0.10 0.10 0.13 -0.04 3.23 3.52 2x39A1 TRP 333 HD1 0.13 0.04 -0.16 -0.04 7.22 7.19 2x39A1 TRP 333 HE1 0.20 0.02 -0.07 -0.04 10.20 10.31 2x39A1 TRP 333 HE3 0.05 0.00 -0.02 -0.04 7.59 7.58 2x39A1 TRP 333 HZ2 -0.02 -0.05 -0.07 -0.04 7.44 7.27 2x39A1 TRP 333 HZ3 -0.03 -0.01 -0.02 -0.04 7.13 7.02 2x39A1 TRP 333 HH2 -0.15 0.03 0.01 -0.04 7.19 7.04 2x39A1 TRP 334 H 0.42 0.30 -0.08 -0.55 7.97 8.06 2x39A1 TRP 334 HA 0.15 0.32 0.49 -0.75 4.62 4.83 2x39A1 TRP 334 HB2 0.09 0.04 0.17 -0.04 3.23 3.49 2x39A1 TRP 334 HB3 0.06 0.07 0.25 -0.04 3.23 3.57 2x39A1 TRP 334 HD1 0.07 0.07 -0.22 -0.04 7.22 7.10 2x39A1 TRP 334 HE1 0.07 0.05 -0.38 -0.04 10.20 9.90 2x39A1 TRP 334 HE3 0.08 0.14 -0.00 -0.04 7.59 7.77 2x39A1 TRP 334 HZ2 0.09 0.00 -0.04 -0.04 7.44 7.46 2x39A1 TRP 334 HZ3 0.07 0.12 -0.42 -0.04 7.13 6.85 2x39A1 TRP 334 HH2 0.06 0.09 0.00 -0.04 7.19 7.30 2x39A1 GLY 335 H 0.28 0.39 -0.16 -0.55 8.43 8.40 2x39A1 GLY 335 HA2 0.25 0.11 0.36 -0.51 4.01 4.22 2x39A1 GLY 335 HA3 0.17 -0.02 0.29 -0.51 4.01 3.95 2x39A1 LEU 336 H 0.13 0.50 -0.16 -0.55 8.37 8.29 2x39A1 LEU 336 HA 0.12 -0.06 0.44 -0.75 4.35 4.09 2x39A1 LEU 336 HB2 0.22 0.00 0.09 -0.04 1.64 1.91 2x39A1 LEU 336 HB3 0.31 0.21 0.12 -0.04 1.64 2.25 2x39A1 LEU 336 HG 0.20 -0.02 -0.25 -0.04 1.64 1.52 2x39A1 LEU 336 HD13 0.19 -0.03 0.00 -0.04 0.93 1.06 2x39A1 LEU 336 HD23 0.42 0.00 -0.05 -0.04 0.89 1.22 2x39A1 GLY 337 H 0.04 0.61 -0.25 -0.55 8.43 8.29 2x39A1 GLY 337 HA2 -0.01 -0.08 0.39 -0.51 4.01 3.80 2x39A1 GLY 337 HA3 -0.14 0.14 0.22 -0.51 4.01 3.73 2x39A1 VAL 338 H -0.19 0.53 -0.15 -0.55 8.24 7.88 2x39A1 VAL 338 HA -0.20 0.05 0.45 -0.75 4.13 3.67 2x39A1 VAL 338 HB 0.17 0.07 0.13 -0.04 2.12 2.45 2x39A1 VAL 338 HG13 -0.37 -0.03 -0.06 -0.04 0.97 0.47 2x39A1 VAL 338 HG23 -0.34 0.09 0.03 -0.04 0.95 0.68 2x39A1 VAL 339 H 0.13 0.58 -0.11 -0.55 8.24 8.29 2x39A1 VAL 339 HA 0.17 -0.01 0.39 -0.75 4.13 3.93 2x39A1 VAL 339 HB 0.13 -0.06 -0.04 -0.04 2.12 2.11 2x39A1 VAL 339 HG13 0.18 0.01 -0.16 -0.04 0.97 0.96 2x39A1 VAL 339 HG23 0.11 0.04 -0.03 -0.04 0.95 1.02 2x39A1 MET 340 H 0.08 0.72 -0.14 -0.55 8.47 8.58 2x39A1 MET 340 HA 0.09 -0.02 0.44 -0.75 4.52 4.28 2x39A1 MET 340 HB2 -0.00 0.11 0.08 -0.04 2.15 2.30 2x39A1 MET 340 HB3 -0.07 -0.09 -0.05 -0.04 2.03 1.79 2x39A1 MET 340 HG2 0.12 0.19 0.05 -0.04 2.63 2.95 2x39A1 MET 340 HG3 0.07 -0.04 -0.09 -0.04 2.56 2.47 2x39A1 MET 340 HE3 0.01 -0.02 -0.14 -0.04 2.10 1.91 2x39A1 TYR 341 H 0.10 0.72 -0.15 -0.55 8.29 8.41 2x39A1 TYR 341 HA -0.05 -0.04 0.53 -0.75 4.56 4.25 2x39A1 TYR 341 HB2 -0.11 0.05 0.15 -0.04 3.06 3.12 2x39A1 TYR 341 HB3 -0.13 0.11 0.22 -0.04 2.98 3.14 2x39A1 TYR 341 HD2 -0.06 0.08 -0.19 -0.04 7.15 6.94 2x39A1 TYR 341 HE2 -0.19 0.08 -0.17 -0.04 6.85 6.53 2x39A1 GLU 342 H 0.12 0.60 -0.12 -0.55 8.60 8.65 2x39A1 GLU 342 HA 0.06 0.16 0.32 -0.75 4.29 4.08 2x39A1 GLU 342 HB2 0.07 0.07 0.10 -0.04 2.09 2.29 2x39A1 GLU 342 HB3 0.02 -0.07 -0.12 -0.04 1.99 1.78 2x39A1 GLU 342 HG2 0.02 -0.04 -0.42 -0.04 2.34 1.86 2x39A1 GLU 342 HG3 0.03 0.27 0.02 -0.04 2.34 2.62 2x39A1 MET 343 H 0.02 0.48 -0.28 -0.55 8.47 8.14 2x39A1 MET 343 HA -0.24 0.01 0.25 -0.75 4.52 3.78 2x39A1 MET 343 HB2 0.12 0.10 0.16 -0.04 2.15 2.49 2x39A1 MET 343 HB3 0.26 -0.11 0.00 -0.04 2.03 2.14 2x39A1 MET 343 HG2 0.04 -0.06 -0.05 -0.04 2.63 2.53 2x39A1 MET 343 HG3 0.11 0.25 0.02 -0.04 2.56 2.90 2x39A1 MET 343 HE3 0.23 -0.01 -0.14 -0.04 2.10 2.14 2x39A1 MET 344 H -0.07 0.47 -0.13 -0.55 8.47 8.19 2x39A1 MET 344 HA -0.01 0.23 0.74 -0.75 4.52 4.72 2x39A1 MET 344 HB2 -0.13 0.08 0.08 -0.04 2.15 2.15 2x39A1 MET 344 HB3 -0.06 -0.11 0.08 -0.04 2.03 1.90 2x39A1 MET 344 HG2 0.07 0.02 -0.13 -0.04 2.63 2.54 2x39A1 MET 344 HG3 0.03 0.06 -0.03 -0.04 2.56 2.58 2x39A1 MET 344 HE3 -0.36 0.03 -0.07 -0.04 2.10 1.66 2x39A1 CYS 345 H -0.20 0.47 -0.01 -0.55 8.50 8.21 2x39A1 CYS 345 HA -0.17 0.09 0.89 -0.75 4.58 4.63 2x39A1 CYS 345 HB2 -0.65 0.18 0.05 -0.04 2.97 2.51 2x39A1 CYS 345 HB3 -0.34 -0.06 0.10 -0.04 2.97 2.63 2x39A1 GLY 346 H -0.12 0.37 0.05 -0.55 8.43 8.19 2x39A1 GLY 346 HA2 -0.11 0.24 0.44 -0.51 4.01 4.07 2x39A1 GLY 346 HA3 -0.08 0.02 0.38 -0.51 4.01 3.83 2x39A1 ARG 347 H 0.00 0.24 -0.16 -0.55 8.46 8.00 2x39A1 ARG 347 HA -0.02 0.01 0.49 -0.75 4.34 4.07 2x39A1 ARG 347 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.84 2x39A1 ARG 347 HB3 -0.01 0.10 -0.19 -0.04 1.80 1.65 2x39A1 ARG 347 HG2 0.04 0.05 -0.25 -0.04 1.67 1.47 2x39A1 ARG 347 HG3 0.17 0.10 -0.38 -0.04 1.67 1.52 2x39A1 ARG 347 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2x39A1 ARG 347 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 2x39A1 LEU 348 H -0.05 0.06 0.05 -0.55 8.37 7.88 2x39A1 LEU 348 HA -0.08 0.11 0.61 -0.75 4.35 4.24 2x39A1 LEU 348 HB2 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2x39A1 LEU 348 HB3 -0.07 0.12 0.01 -0.04 1.64 1.66 2x39A1 LEU 348 HG -0.09 -0.06 0.02 -0.04 1.64 1.46 2x39A1 LEU 348 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2x39A1 LEU 348 HD23 -0.35 0.03 -0.01 -0.04 0.89 0.52 2x39A1 PRO 349 HA -0.86 0.14 0.60 -0.51 4.44 3.81 2x39A1 PRO 349 HB2 -1.54 0.06 -0.05 -0.04 2.28 0.71 2x39A1 PRO 349 HB3 -1.99 0.02 0.08 -0.04 2.02 0.09 2x39A1 PRO 349 HG2 -0.39 0.07 0.07 -0.04 2.03 1.74 2x39A1 PRO 349 HG3 -0.58 0.04 0.06 -0.04 2.03 1.50 2x39A1 PRO 349 HD2 -0.27 0.06 0.24 -0.04 3.68 3.67 2x39A1 PRO 349 HD3 -0.30 0.16 0.20 -0.04 3.65 3.67 2x39A1 PHE 350 H -0.17 0.18 -0.13 -0.55 8.34 7.66 2x39A1 PHE 350 HA -0.02 0.15 0.65 -0.75 4.62 4.65 2x39A1 PHE 350 HB2 0.04 0.03 0.02 -0.04 3.15 3.19 2x39A1 PHE 350 HB3 0.02 -0.06 -0.10 -0.04 3.06 2.88 2x39A1 PHE 350 HD2 0.05 -0.03 -0.12 -0.04 7.28 7.14 2x39A1 PHE 350 HE2 0.03 0.03 -0.24 -0.04 7.38 7.15 2x39A1 PHE 350 HZ 0.06 0.02 -0.08 -0.04 7.32 7.29 2x39A1 TYR 351 H 0.15 0.27 0.01 -0.55 8.29 8.17 2x39A1 TYR 351 HA 0.04 0.11 0.60 -0.75 4.56 4.56 2x39A1 TYR 351 HB2 -0.01 0.06 -0.26 -0.04 3.06 2.82 2x39A1 TYR 351 HB3 0.00 0.02 -0.07 -0.04 2.98 2.89 2x39A1 TYR 351 HD2 0.01 0.04 -0.10 -0.04 7.15 7.06 2x39A1 TYR 351 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.71 2x39A1 ASN 352 H -0.69 0.37 0.09 -0.55 8.53 7.75 2x39A1 ASN 352 HA -0.37 0.11 0.28 -0.75 4.76 4.02 2x39A1 ASN 352 HB2 -0.13 0.19 -0.07 -0.04 2.88 2.82 2x39A1 ASN 352 HB3 -0.19 -0.02 -0.09 -0.04 2.79 2.44 2x39A1 ASN 352 HD21 -0.05 -0.00 0.05 -0.04 7.03 6.98 2x39A1 ASN 352 HD22 -0.05 0.14 0.06 -0.04 7.74 7.84 2x39A1 GLN 353 H -0.22 0.18 0.09 -0.55 8.47 7.97 2x39A1 GLN 353 HA -0.13 0.12 0.47 -0.75 4.36 4.06 2x39A1 GLN 353 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 2x39A1 GLN 353 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 2x39A1 GLN 353 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 2x39A1 GLN 353 HG3 -0.07 -0.18 0.09 -0.04 2.39 2.19 2x39A1 GLN 353 HE21 -0.05 0.02 -0.05 -0.04 6.97 6.86 2x39A1 GLN 353 HE22 -0.06 -0.08 -0.02 -0.04 7.69 7.49 2x39A1 ASP 354 H -0.14 0.05 -0.15 -0.55 8.40 7.61 2x39A1 ASP 354 HA -0.15 0.16 0.73 -0.75 4.63 4.60 2x39A1 ASP 354 HB2 -0.08 0.10 0.08 -0.04 2.71 2.77 2x39A1 ASP 354 HB3 -0.09 -0.01 0.15 -0.04 2.70 2.71 2x39A1 HIS 355 H -0.23 0.26 0.14 -0.55 8.41 8.03 2x39A1 HIS 355 HA -0.53 0.10 0.32 -0.75 4.63 3.77 2x39A1 HIS 355 HB2 -0.23 -0.02 0.10 -0.04 3.26 3.08 2x39A1 HIS 355 HB3 -0.75 0.08 0.01 -0.04 3.20 2.50 2x39A1 HIS 355 HD2 -0.20 0.03 -0.11 -0.04 6.97 6.65 2x39A1 HIS 355 HE1 0.03 0.01 0.04 -0.04 7.75 7.78 2x39A1 GLU 356 H -0.12 0.05 -0.26 -0.55 8.60 7.72 2x39A1 GLU 356 HA -0.05 0.17 0.51 -0.75 4.29 4.16 2x39A1 GLU 356 HB2 -0.05 -0.08 0.04 -0.04 2.09 1.96 2x39A1 GLU 356 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.94 2x39A1 GLU 356 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 2x39A1 GLU 356 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2x39A1 ARG 357 H -0.10 0.08 -0.15 -0.55 8.46 7.73 2x39A1 ARG 357 HA -0.04 0.10 0.50 -0.75 4.34 4.15 2x39A1 ARG 357 HB2 -0.08 -0.06 0.12 -0.04 1.90 1.84 2x39A1 ARG 357 HB3 -0.07 0.04 -0.09 -0.04 1.80 1.64 2x39A1 ARG 357 HG2 -0.03 0.00 -0.00 -0.04 1.67 1.60 2x39A1 ARG 357 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 2x39A1 ARG 357 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2x39A1 ARG 357 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2x39A1 LEU 358 H -0.18 0.51 -0.17 -0.55 8.37 7.99 2x39A1 LEU 358 HA -0.07 -0.01 0.22 -0.75 4.35 3.74 2x39A1 LEU 358 HB2 -0.21 0.04 -0.02 -0.04 1.64 1.41 2x39A1 LEU 358 HB3 -0.35 0.01 0.03 -0.04 1.64 1.29 2x39A1 LEU 358 HG 0.06 0.10 -0.39 -0.04 1.64 1.38 2x39A1 LEU 358 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.76 2x39A1 LEU 358 HD23 -0.13 -0.01 -0.27 -0.04 0.89 0.44 2x39A1 PHE 359 H -0.21 0.45 -0.30 -0.55 8.34 7.73 2x39A1 PHE 359 HA -0.07 0.09 0.27 -0.75 4.62 4.15 2x39A1 PHE 359 HB2 -0.02 0.04 0.11 -0.04 3.15 3.24 2x39A1 PHE 359 HB3 -0.04 0.02 0.03 -0.04 3.06 3.03 2x39A1 PHE 359 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.13 2x39A1 PHE 359 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 2x39A1 PHE 359 HZ -0.09 -0.06 -0.04 -0.04 7.32 7.09 2x39A1 GLU 360 H 0.05 0.36 -0.22 -0.55 8.60 8.23 2x39A1 GLU 360 HA -0.00 0.05 0.52 -0.75 4.29 4.10 2x39A1 GLU 360 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 2x39A1 GLU 360 HB3 -0.01 -0.04 -0.09 -0.04 1.99 1.81 2x39A1 GLU 360 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2x39A1 GLU 360 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 2x39A1 LEU 361 H -0.02 0.52 -0.20 -0.55 8.37 8.12 2x39A1 LEU 361 HA -0.02 -0.02 0.52 -0.75 4.35 4.08 2x39A1 LEU 361 HB2 0.02 0.14 0.09 -0.04 1.64 1.85 2x39A1 LEU 361 HB3 0.17 -0.00 -0.06 -0.04 1.64 1.71 2x39A1 LEU 361 HG 0.01 0.16 -0.00 -0.04 1.64 1.76 2x39A1 LEU 361 HD13 0.04 -0.06 -0.19 -0.04 0.93 0.68 2x39A1 LEU 361 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2x39A1 ILE 362 H -0.15 0.53 -0.08 -0.55 8.25 7.99 2x39A1 ILE 362 HA -1.13 0.03 0.37 -0.75 4.18 2.69 2x39A1 ILE 362 HB -0.11 0.04 0.07 -0.04 1.89 1.85 2x39A1 ILE 362 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.47 2x39A1 ILE 362 HG13 -0.04 -0.02 0.02 -0.04 1.21 1.13 2x39A1 ILE 362 HG23 -0.28 0.03 -0.20 -0.04 0.93 0.43 2x39A1 ILE 362 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 2x39A1 LEU 363 H -0.14 0.41 -0.26 -0.55 8.37 7.83 2x39A1 LEU 363 HA -0.18 0.02 0.49 -0.75 4.35 3.92 2x39A1 LEU 363 HB2 -0.07 0.04 0.13 -0.04 1.64 1.70 2x39A1 LEU 363 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.40 2x39A1 LEU 363 HG -0.14 0.02 0.01 -0.04 1.64 1.49 2x39A1 LEU 363 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.77 2x39A1 LEU 363 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 2x39A1 MET 364 H -0.11 0.37 -0.19 -0.55 8.47 7.99 2x39A1 MET 364 HA -0.03 0.14 0.77 -0.75 4.52 4.65 2x39A1 MET 364 HB2 -0.02 0.00 -0.06 -0.04 2.15 2.03 2x39A1 MET 364 HB3 -0.01 -0.12 0.04 -0.04 2.03 1.90 2x39A1 MET 364 HG2 -0.05 -0.07 -0.03 -0.04 2.63 2.44 2x39A1 MET 364 HG3 -0.02 -0.10 0.02 -0.04 2.56 2.42 2x39A1 MET 364 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.97 2x39A1 GLU 365 H -0.08 0.70 0.18 -0.55 8.60 8.85 2x39A1 GLU 365 HA 0.05 0.01 0.72 -0.75 4.29 4.32 2x39A1 GLU 365 HB2 0.07 -0.13 0.12 -0.04 2.09 2.11 2x39A1 GLU 365 HB3 0.25 0.07 0.05 -0.04 1.99 2.32 2x39A1 GLU 365 HG2 0.13 -0.08 0.01 -0.04 2.34 2.36 2x39A1 GLU 365 HG3 0.13 0.29 -0.00 -0.04 2.34 2.72 2x39A1 GLU 366 H 0.07 0.04 0.17 -0.55 8.60 8.34 2x39A1 GLU 366 HA 0.12 0.15 0.79 -0.75 4.29 4.59 2x39A1 GLU 366 HB2 0.02 0.04 0.09 -0.04 2.09 2.21 2x39A1 GLU 366 HB3 0.05 -0.01 0.08 -0.04 1.99 2.07 2x39A1 GLU 366 HG2 0.03 -0.05 0.11 -0.04 2.34 2.39 2x39A1 GLU 366 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2x39A1 ILE 367 H 0.00 0.10 0.12 -0.55 8.25 7.93 2x39A1 ILE 367 HA -0.26 0.17 0.57 -0.75 4.18 3.90 2x39A1 ILE 367 HB -0.48 0.06 0.07 -0.04 1.89 1.49 2x39A1 ILE 367 HG12 -0.09 0.01 0.02 -0.04 1.49 1.39 2x39A1 ILE 367 HG13 -0.55 -0.06 -0.24 -0.04 1.21 0.32 2x39A1 ILE 367 HG23 -0.42 0.03 -0.03 -0.04 0.93 0.46 2x39A1 ILE 367 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.63 2x39A1 ARG 368 H -0.27 0.29 0.22 -0.55 8.46 8.14 2x39A1 ARG 368 HA -0.25 0.11 0.79 -0.75 4.34 4.23 2x39A1 ARG 368 HB2 -0.07 0.03 0.04 -0.04 1.90 1.85 2x39A1 ARG 368 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.68 2x39A1 ARG 368 HG2 -0.05 0.00 -0.06 -0.04 1.67 1.52 2x39A1 ARG 368 HG3 -0.08 0.09 -0.34 -0.04 1.67 1.30 2x39A1 ARG 368 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 2x39A1 ARG 368 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 2x39A1 PHE 369 H -0.03 0.20 0.13 -0.55 8.34 8.08 2x39A1 PHE 369 HA -0.03 0.22 0.84 -0.75 4.62 4.90 2x39A1 PHE 369 HB2 -0.00 -0.03 -0.05 -0.04 3.15 3.03 2x39A1 PHE 369 HB3 -0.04 0.09 -0.08 -0.04 3.06 2.99 2x39A1 PHE 369 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.19 2x39A1 PHE 369 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 2x39A1 PHE 369 HZ 0.03 -0.02 -0.13 -0.04 7.32 7.16 2x39A1 PRO 370 HA 0.02 0.05 0.54 -0.51 4.44 4.55 2x39A1 PRO 370 HB2 -0.01 -0.14 0.05 -0.04 2.28 2.14 2x39A1 PRO 370 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 2x39A1 PRO 370 HG2 -0.08 0.13 0.12 -0.04 2.03 2.15 2x39A1 PRO 370 HG3 -0.04 0.13 0.11 -0.04 2.03 2.18 2x39A1 PRO 370 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 2x39A1 PRO 370 HD3 -0.02 0.25 0.19 -0.04 3.65 4.02 2x39A1 ARG 371 H 0.02 0.14 0.20 -0.55 8.46 8.27 2x39A1 ARG 371 HA 0.04 0.12 0.36 -0.75 4.34 4.10 2x39A1 ARG 371 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 2x39A1 ARG 371 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 2x39A1 ARG 371 HG2 0.03 0.03 0.08 -0.04 1.67 1.77 2x39A1 ARG 371 HG3 0.02 0.01 0.12 -0.04 1.67 1.79 2x39A1 ARG 371 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2x39A1 ARG 371 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2x39A1 THR 372 H -0.00 0.01 -0.35 -0.55 8.28 7.39 2x39A1 THR 372 HA -0.01 0.17 0.42 -0.75 4.39 4.22 2x39A1 THR 372 HB -0.01 -0.01 0.09 -0.04 4.32 4.34 2x39A1 THR 372 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 2x39A1 LEU 373 H -0.02 0.32 -0.35 -0.55 8.37 7.78 2x39A1 LEU 373 HA -0.04 -0.02 0.59 -0.75 4.35 4.11 2x39A1 LEU 373 HB2 -0.05 0.08 0.10 -0.04 1.64 1.73 2x39A1 LEU 373 HB3 -0.13 0.02 -0.05 -0.04 1.64 1.44 2x39A1 LEU 373 HG -0.13 -0.15 -0.03 -0.04 1.64 1.28 2x39A1 LEU 373 HD13 -0.08 0.00 0.03 -0.04 0.93 0.84 2x39A1 LEU 373 HD23 -0.21 0.00 -0.10 -0.04 0.89 0.55 2x39A1 SER 374 H -0.02 0.01 0.19 -0.55 8.46 8.09 2x39A1 SER 374 HA -0.02 0.21 0.40 -0.75 4.49 4.33 2x39A1 SER 374 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 2x39A1 SER 374 HB3 -0.00 0.09 0.18 -0.04 3.93 4.16 2x39A1 PRO 375 HA -0.07 0.16 0.44 -0.51 4.44 4.46 2x39A1 PRO 375 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 2x39A1 PRO 375 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 2x39A1 PRO 375 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2x39A1 PRO 375 HG3 -0.02 0.12 0.10 -0.04 2.03 2.20 2x39A1 PRO 375 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 2x39A1 PRO 375 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 2x39A1 GLU 376 H 0.02 0.14 -0.19 -0.55 8.60 8.03 2x39A1 GLU 376 HA 0.12 0.10 0.39 -0.75 4.29 4.14 2x39A1 GLU 376 HB2 0.20 -0.03 -0.12 -0.04 2.09 2.10 2x39A1 GLU 376 HB3 0.06 0.06 -0.00 -0.04 1.99 2.06 2x39A1 GLU 376 HG2 0.19 -0.10 -0.03 -0.04 2.34 2.36 2x39A1 GLU 376 HG3 0.00 0.12 -0.03 -0.04 2.34 2.39 2x39A1 ALA 377 H 0.07 0.10 -0.24 -0.55 8.40 7.78 2x39A1 ALA 377 HA -0.33 0.06 0.50 -0.75 4.34 3.81 2x39A1 ALA 377 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2x39A1 LYS 378 H -0.21 0.54 -0.20 -0.55 8.42 8.00 2x39A1 LYS 378 HA -0.98 0.04 0.31 -0.75 4.32 2.94 2x39A1 LYS 378 HB2 -0.27 0.07 0.07 -0.04 1.87 1.70 2x39A1 LYS 378 HB3 -0.63 -0.02 -0.08 -0.04 1.79 1.02 2x39A1 LYS 378 HG2 -0.80 -0.05 -0.07 -0.04 1.46 0.51 2x39A1 LYS 378 HG3 -0.28 0.15 -0.18 -0.04 1.46 1.10 2x39A1 LYS 378 HD2 -0.12 -0.06 -0.07 -0.04 1.69 1.39 2x39A1 LYS 378 HD3 -0.10 -0.04 -0.08 -0.04 1.68 1.42 2x39A1 LYS 378 HE2 -0.04 0.06 -0.10 -0.04 2.99 2.87 2x39A1 LYS 378 HE3 -0.07 0.31 -0.16 -0.04 2.99 3.03 2x39A1 SER 379 H -0.10 0.48 -0.27 -0.55 8.46 8.03 2x39A1 SER 379 HA 0.00 0.06 0.43 -0.75 4.49 4.23 2x39A1 SER 379 HB2 0.05 0.03 0.09 -0.04 3.95 4.08 2x39A1 SER 379 HB3 0.17 0.02 0.16 -0.04 3.93 4.24 2x39A1 LEU 380 H -0.18 0.55 -0.10 -0.55 8.37 8.10 2x39A1 LEU 380 HA -0.79 -0.02 0.41 -0.75 4.35 3.20 2x39A1 LEU 380 HB2 -0.64 -0.07 0.13 -0.04 1.64 1.03 2x39A1 LEU 380 HB3 -0.61 0.10 0.18 -0.04 1.64 1.27 2x39A1 LEU 380 HG -0.31 0.01 -0.25 -0.04 1.64 1.05 2x39A1 LEU 380 HD13 -0.24 -0.02 0.01 -0.04 0.93 0.63 2x39A1 LEU 380 HD23 -0.91 -0.00 -0.08 -0.04 0.89 -0.14 2x39A1 LEU 381 H -0.23 0.65 -0.11 -0.55 8.37 8.13 2x39A1 LEU 381 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 2x39A1 LEU 381 HB2 0.11 0.08 0.09 -0.04 1.64 1.87 2x39A1 LEU 381 HB3 0.33 0.02 0.01 -0.04 1.64 1.95 2x39A1 LEU 381 HG -0.20 0.14 0.03 -0.04 1.64 1.57 2x39A1 LEU 381 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2x39A1 LEU 381 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 2x39A1 ALA 382 H 0.05 0.60 -0.18 -0.55 8.40 8.32 2x39A1 ALA 382 HA 0.22 0.04 0.23 -0.75 4.34 4.07 2x39A1 ALA 382 HB3 0.19 -0.00 0.05 -0.04 1.41 1.61 2x39A1 GLY 383 H 0.01 0.43 -0.37 -0.55 8.43 7.95 2x39A1 GLY 383 HA2 0.08 0.04 0.43 -0.51 4.01 4.04 2x39A1 GLY 383 HA3 0.03 -0.00 0.37 -0.51 4.01 3.90 2x39A1 LEU 384 H -0.01 0.56 0.04 -0.55 8.37 8.42 2x39A1 LEU 384 HA 0.12 0.06 0.46 -0.75 4.35 4.24 2x39A1 LEU 384 HB2 -0.02 0.03 0.12 -0.04 1.64 1.72 2x39A1 LEU 384 HB3 0.08 0.08 0.07 -0.04 1.64 1.83 2x39A1 LEU 384 HG -0.02 0.05 0.06 -0.04 1.64 1.68 2x39A1 LEU 384 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 2x39A1 LEU 384 HD23 0.15 0.03 0.00 -0.04 0.89 1.02 2x39A1 LEU 385 H 0.01 0.58 -0.20 -0.55 8.37 8.20 2x39A1 LEU 385 HA -0.29 0.17 0.82 -0.75 4.35 4.30 2x39A1 LEU 385 HB2 -0.07 0.05 0.05 -0.04 1.64 1.62 2x39A1 LEU 385 HB3 -0.31 -0.02 0.13 -0.04 1.64 1.40 2x39A1 LEU 385 HG -0.26 -0.10 -0.12 -0.04 1.64 1.12 2x39A1 LEU 385 HD13 -0.27 -0.00 -0.10 -0.04 0.93 0.52 2x39A1 LEU 385 HD23 -1.29 0.00 -0.10 -0.04 0.89 -0.54 2x39A1 LYS 386 H 0.19 0.20 -0.60 -0.55 8.42 7.66 2x39A1 LYS 386 HA 0.18 0.01 0.56 -0.75 4.32 4.32 2x39A1 LYS 386 HB2 0.14 0.21 0.11 -0.04 1.87 2.29 2x39A1 LYS 386 HB3 0.16 -0.05 -0.18 -0.04 1.79 1.68 2x39A1 LYS 386 HG2 0.10 -0.01 -0.22 -0.04 1.46 1.29 2x39A1 LYS 386 HG3 0.11 -0.16 -0.01 -0.04 1.46 1.36 2x39A1 LYS 386 HD2 0.12 0.05 0.03 -0.04 1.69 1.85 2x39A1 LYS 386 HD3 0.10 0.06 0.00 -0.04 1.68 1.81 2x39A1 LYS 386 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 2x39A1 LYS 386 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 2x39A1 LYS 387 H 0.17 0.10 0.15 -0.55 8.42 8.28 2x39A1 LYS 387 HA 0.12 0.13 0.32 -0.75 4.32 4.13 2x39A1 LYS 387 HB2 0.05 -0.10 0.12 -0.04 1.87 1.90 2x39A1 LYS 387 HB3 -0.04 0.00 0.07 -0.04 1.79 1.78 2x39A1 LYS 387 HG2 0.22 0.06 0.03 -0.04 1.46 1.73 2x39A1 LYS 387 HG3 0.17 -0.06 0.10 -0.04 1.46 1.63 2x39A1 LYS 387 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 2x39A1 LYS 387 HD3 -0.07 0.12 0.07 -0.04 1.68 1.77 2x39A1 LYS 387 HE2 0.12 -0.17 -0.08 -0.04 2.99 2.82 2x39A1 LYS 387 HE3 -0.00 -0.13 -0.44 -0.04 2.99 2.37 2x39A1 ASP 388 H 0.08 0.05 -0.12 -0.55 8.40 7.86 2x39A1 ASP 388 HA 0.01 0.18 0.65 -0.75 4.63 4.72 2x39A1 ASP 388 HB2 0.03 0.08 0.07 -0.04 2.71 2.85 2x39A1 ASP 388 HB3 0.05 -0.02 0.11 -0.04 2.70 2.80 2x39A1 PRO 389 HA 0.13 0.16 0.28 -0.51 4.44 4.51 2x39A1 PRO 389 HB2 0.09 0.00 0.00 -0.04 2.28 2.34 2x39A1 PRO 389 HB3 0.08 0.03 0.06 -0.04 2.02 2.15 2x39A1 PRO 389 HG2 0.04 -0.01 0.09 -0.04 2.03 2.12 2x39A1 PRO 389 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2x39A1 PRO 389 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 2x39A1 PRO 389 HD3 -0.01 0.27 0.28 -0.04 3.65 4.14 2x39A1 LYS 390 H 0.05 0.09 -0.28 -0.55 8.42 7.73 2x39A1 LYS 390 HA 0.06 0.19 0.36 -0.75 4.32 4.18 2x39A1 LYS 390 HB2 0.04 -0.02 0.00 -0.04 1.87 1.84 2x39A1 LYS 390 HB3 0.03 0.01 0.02 -0.04 1.79 1.82 2x39A1 LYS 390 HG2 0.04 0.05 -0.01 -0.04 1.46 1.50 2x39A1 LYS 390 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 2x39A1 LYS 390 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 2x39A1 LYS 390 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 2x39A1 LYS 390 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2x39A1 LYS 390 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2x39A1 GLN 391 H 0.07 0.30 -0.34 -0.55 8.47 7.95 2x39A1 GLN 391 HA 0.05 0.12 0.72 -0.75 4.36 4.49 2x39A1 GLN 391 HB2 0.07 0.06 0.00 -0.04 2.15 2.24 2x39A1 GLN 391 HB3 0.06 -0.02 0.07 -0.04 2.02 2.09 2x39A1 GLN 391 HG2 0.04 0.02 -0.06 -0.04 2.40 2.36 2x39A1 GLN 391 HG3 0.04 -0.11 -0.15 -0.04 2.39 2.14 2x39A1 GLN 391 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2x39A1 GLN 391 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 2x39A1 ARG 392 H 0.10 0.16 -0.32 -0.55 8.46 7.85 2x39A1 ARG 392 HA 0.12 0.17 0.53 -0.75 4.34 4.41 2x39A1 ARG 392 HB2 0.19 0.12 -0.06 -0.04 1.90 2.11 2x39A1 ARG 392 HB3 0.18 -0.03 0.08 -0.04 1.80 1.99 2x39A1 ARG 392 HG2 0.22 0.06 -0.14 -0.04 1.67 1.77 2x39A1 ARG 392 HG3 0.23 0.11 0.14 -0.04 1.67 2.11 2x39A1 ARG 392 HD2 0.37 -0.12 -0.02 -0.04 3.22 3.41 2x39A1 ARG 392 HD3 0.41 0.08 -0.04 -0.04 3.22 3.63 2x39A1 LEU 393 H 0.08 0.59 0.13 -0.55 8.37 8.62 2x39A1 LEU 393 HA -0.01 -0.02 0.52 -0.75 4.35 4.09 2x39A1 LEU 393 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 2x39A1 LEU 393 HB3 0.00 0.02 -0.13 -0.04 1.64 1.49 2x39A1 LEU 393 HG -0.10 -0.06 -0.33 -0.04 1.64 1.11 2x39A1 LEU 393 HD13 0.09 0.03 -0.05 -0.04 0.93 0.96 2x39A1 LEU 393 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2x39A1 GLY 394 H -0.15 0.07 0.10 -0.55 8.43 7.90 2x39A1 GLY 394 HA2 -0.53 0.19 0.32 -0.51 4.01 3.47 2x39A1 GLY 394 HA3 -1.00 0.15 0.71 -0.51 4.01 3.36 2x39A1 GLY 395 H 0.03 0.67 -0.30 -0.55 8.43 8.28 2x39A1 GLY 395 HA2 0.21 -0.07 0.44 -0.51 4.01 4.08 2x39A1 GLY 395 HA3 0.12 0.37 0.33 -0.51 4.01 4.33 2x39A1 GLY 396 H 0.01 -0.06 -0.13 -0.55 8.43 7.70 2x39A1 GLY 396 HA2 0.03 0.18 0.50 -0.51 4.01 4.22 2x39A1 GLY 396 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 2x39A1 PRO 397 HA 0.03 0.13 0.32 -0.51 4.44 4.41 2x39A1 PRO 397 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 2x39A1 PRO 397 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2x39A1 PRO 397 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 2x39A1 PRO 397 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2x39A1 PRO 397 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2x39A1 PRO 397 HD3 0.02 0.18 0.23 -0.04 3.65 4.03 2x39A1 SER 398 H -0.01 0.07 -0.29 -0.55 8.46 7.68 2x39A1 SER 398 HA 0.00 0.21 0.56 -0.75 4.49 4.50 2x39A1 SER 398 HB2 -0.04 0.00 0.09 -0.04 3.95 3.96 2x39A1 SER 398 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 2x39A1 ASP 399 H 0.02 0.43 -0.50 -0.55 8.40 7.81 2x39A1 ASP 399 HA 0.10 0.42 0.31 -0.75 4.63 4.71 2x39A1 ASP 399 HB2 0.17 0.15 -0.09 -0.04 2.71 2.90 2x39A1 ASP 399 HB3 0.16 -0.03 -0.15 -0.04 2.70 2.64 2x39A1 ALA 400 H 0.13 0.20 0.22 -0.55 8.40 8.41 2x39A1 ALA 400 HA -0.84 0.03 0.27 -0.75 4.34 3.05 2x39A1 ALA 400 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2x39A1 LYS 401 H -0.14 0.49 -0.12 -0.55 8.42 8.09 2x39A1 LYS 401 HA -0.29 0.03 0.36 -0.75 4.32 3.66 2x39A1 LYS 401 HB2 -0.10 0.06 0.13 -0.04 1.87 1.91 2x39A1 LYS 401 HB3 -0.10 -0.03 0.00 -0.04 1.79 1.62 2x39A1 LYS 401 HG2 -0.09 -0.01 -0.11 -0.04 1.46 1.21 2x39A1 LYS 401 HG3 -0.14 -0.02 0.03 -0.04 1.46 1.29 2x39A1 LYS 401 HD2 -0.06 0.00 0.01 -0.04 1.69 1.59 2x39A1 LYS 401 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 2x39A1 LYS 401 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2x39A1 LYS 401 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 2x39A1 GLU 402 H -0.19 0.28 -0.41 -0.55 8.60 7.73 2x39A1 GLU 402 HA -0.09 0.06 0.33 -0.75 4.29 3.83 2x39A1 GLU 402 HB2 -0.22 0.23 0.04 -0.04 2.09 2.10 2x39A1 GLU 402 HB3 -0.12 -0.05 -0.10 -0.04 1.99 1.68 2x39A1 GLU 402 HG2 -0.05 0.07 -0.01 -0.04 2.34 2.31 2x39A1 GLU 402 HG3 -0.07 -0.03 -0.06 -0.04 2.34 2.13 2x39A1 VAL 403 H -0.43 0.29 -0.28 -0.55 8.24 7.27 2x39A1 VAL 403 HA -0.07 0.03 0.42 -0.75 4.13 3.75 2x39A1 VAL 403 HB -0.64 0.12 0.11 -0.04 2.12 1.67 2x39A1 VAL 403 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 2x39A1 VAL 403 HG23 -0.88 -0.00 -0.16 -0.04 0.95 -0.13 2x39A1 MET 404 H -0.44 0.53 -0.07 -0.55 8.47 7.94 2x39A1 MET 404 HA -0.57 -0.01 0.22 -0.75 4.52 3.41 2x39A1 MET 404 HB2 -0.65 0.10 0.13 -0.04 2.15 1.68 2x39A1 MET 404 HB3 -1.64 -0.04 0.04 -0.04 2.03 0.34 2x39A1 MET 404 HG2 -2.74 -0.04 -0.02 -0.04 2.63 -0.21 2x39A1 MET 404 HG3 -0.90 0.15 -0.03 -0.04 2.56 1.74 2x39A1 MET 404 HE3 -0.31 -0.01 -0.10 -0.04 2.10 1.64 2x39A1 GLU 405 H -0.10 0.28 -0.53 -0.55 8.60 7.70 2x39A1 GLU 405 HA 0.09 0.10 0.39 -0.75 4.29 4.12 2x39A1 GLU 405 HB2 -0.03 0.05 0.04 -0.04 2.09 2.11 2x39A1 GLU 405 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 2x39A1 GLU 405 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.24 2x39A1 GLU 405 HG3 -0.09 0.04 -0.06 -0.04 2.34 2.19 2x39A1 HIS 406 H 0.27 0.43 -0.40 -0.55 8.41 8.16 2x39A1 HIS 406 HA 0.08 0.02 0.38 -0.75 4.63 4.36 2x39A1 HIS 406 HB2 0.11 0.12 0.17 -0.04 3.26 3.62 2x39A1 HIS 406 HB3 0.29 0.01 0.10 -0.04 3.20 3.56 2x39A1 HIS 406 HD2 0.03 0.07 0.00 -0.04 6.97 7.02 2x39A1 HIS 406 HE1 0.03 0.13 0.09 -0.04 7.75 7.96 2x39A1 ARG 407 H -0.59 0.14 0.18 -0.55 8.46 7.63 2x39A1 ARG 407 HA 0.02 0.15 0.38 -0.75 4.34 4.14 2x39A1 ARG 407 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 2x39A1 ARG 407 HB3 -0.10 0.07 0.14 -0.04 1.80 1.87 2x39A1 ARG 407 HG2 -0.43 0.01 0.11 -0.04 1.67 1.32 2x39A1 ARG 407 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.56 2x39A1 ARG 407 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2x39A1 ARG 407 HD3 -0.06 0.05 0.01 -0.04 3.22 3.18 2x39A1 PHE 408 H 0.88 0.09 -0.30 -0.55 8.34 8.47 2x39A1 PHE 408 HA -0.04 -0.03 0.36 -0.75 4.62 4.16 2x39A1 PHE 408 HB2 -0.05 0.09 -0.03 -0.04 3.15 3.12 2x39A1 PHE 408 HB3 -0.26 0.05 -0.03 -0.04 3.06 2.78 2x39A1 PHE 408 HD2 -0.91 -0.05 -0.30 -0.04 7.28 5.98 2x39A1 PHE 408 HE2 -0.23 -0.04 -0.05 -0.04 7.38 7.02 2x39A1 PHE 408 HZ -0.11 0.06 -0.02 -0.04 7.32 7.21 2x39A1 PHE 409 H 0.35 0.48 -0.43 -0.55 8.34 8.20 2x39A1 PHE 409 HA 0.00 0.08 0.66 -0.75 4.62 4.62 2x39A1 PHE 409 HB2 0.43 0.26 0.02 -0.04 3.15 3.82 2x39A1 PHE 409 HB3 0.51 -0.03 0.15 -0.04 3.06 3.65 2x39A1 PHE 409 HD2 0.20 0.11 -0.03 -0.04 7.28 7.52 2x39A1 PHE 409 HE2 0.21 0.04 -0.06 -0.04 7.38 7.53 2x39A1 PHE 409 HZ 0.27 -0.04 -0.16 -0.04 7.32 7.35 2x39A1 LEU 410 H 0.08 0.43 -0.38 -0.55 8.37 7.96 2x39A1 LEU 410 HA 0.12 0.09 0.29 -0.75 4.35 4.09 2x39A1 LEU 410 HB2 0.03 0.06 0.18 -0.04 1.64 1.86 2x39A1 LEU 410 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 2x39A1 LEU 410 HG 0.01 -0.00 -0.16 -0.04 1.64 1.44 2x39A1 LEU 410 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 2x39A1 LEU 410 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2x39A1 SER 411 H -0.04 0.10 -0.30 -0.55 8.46 7.68 2x39A1 SER 411 HA -0.04 0.08 0.37 -0.75 4.49 4.16 2x39A1 SER 411 HB2 -0.07 -0.02 0.08 -0.04 3.95 3.90 2x39A1 SER 411 HB3 -0.08 -0.03 0.04 -0.04 3.93 3.82 2x39A1 ILE 412 H -0.04 0.65 -0.40 -0.55 8.25 7.91 2x39A1 ILE 412 HA -0.25 0.03 0.49 -0.75 4.18 3.69 2x39A1 ILE 412 HB -0.51 0.24 0.13 -0.04 1.89 1.71 2x39A1 ILE 412 HG12 -0.04 -0.07 -0.09 -0.04 1.49 1.26 2x39A1 ILE 412 HG13 -0.11 -0.01 -0.03 -0.04 1.21 1.02 2x39A1 ILE 412 HG23 -1.49 -0.06 -0.27 -0.04 0.93 -0.93 2x39A1 ILE 412 HD13 -0.20 0.00 -0.14 -0.04 0.88 0.50 2x39A1 ASN 413 H -0.20 0.18 0.13 -0.55 8.53 8.09 2x39A1 ASN 413 HA -0.05 0.17 0.83 -0.75 4.76 4.96 2x39A1 ASN 413 HB2 -0.05 0.13 0.09 -0.04 2.88 3.01 2x39A1 ASN 413 HB3 -0.06 -0.04 0.17 -0.04 2.79 2.81 2x39A1 ASN 413 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2x39A1 ASN 413 HD22 -0.01 0.07 0.01 -0.04 7.74 7.78 2x39A1 TRP 414 H 0.17 0.31 0.07 -0.55 7.97 7.97 2x39A1 TRP 414 HA -0.01 0.08 0.24 -0.75 4.62 4.18 2x39A1 TRP 414 HB2 -0.00 0.01 0.12 -0.04 3.23 3.32 2x39A1 TRP 414 HB3 -0.00 0.02 0.03 -0.04 3.23 3.24 2x39A1 TRP 414 HD1 0.00 0.03 0.04 -0.04 7.22 7.24 2x39A1 TRP 414 HE1 0.02 0.35 0.09 -0.04 10.20 10.61 2x39A1 TRP 414 HE3 -0.04 -0.06 0.03 -0.04 7.59 7.48 2x39A1 TRP 414 HZ2 -0.68 0.08 0.01 -0.04 7.44 6.81 2x39A1 TRP 414 HZ3 -0.16 0.20 0.11 -0.04 7.13 7.24 2x39A1 TRP 414 HH2 -0.91 -0.02 -0.04 -0.04 7.19 6.18 2x39A1 GLN 415 H 0.15 0.09 -0.14 -0.55 8.47 8.02 2x39A1 GLN 415 HA 0.10 0.12 0.39 -0.75 4.36 4.22 2x39A1 GLN 415 HB2 0.06 -0.01 0.05 -0.04 2.15 2.21 2x39A1 GLN 415 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 2x39A1 GLN 415 HG2 0.06 0.06 0.02 -0.04 2.40 2.50 2x39A1 GLN 415 HG3 0.10 0.04 -0.01 -0.04 2.39 2.47 2x39A1 GLN 415 HE21 0.10 0.04 0.01 -0.04 6.97 7.09 2x39A1 GLN 415 HE22 0.07 0.04 -0.00 -0.04 7.69 7.76 2x39A1 ASP 416 H 0.02 0.11 -0.37 -0.55 8.40 7.61 2x39A1 ASP 416 HA 0.00 0.14 0.54 -0.75 4.63 4.56 2x39A1 ASP 416 HB2 -0.04 0.18 0.05 -0.04 2.71 2.86 2x39A1 ASP 416 HB3 -0.01 -0.06 -0.07 -0.04 2.70 2.52 2x39A1 VAL 417 H 0.00 0.31 -0.26 -0.55 8.24 7.74 2x39A1 VAL 417 HA -0.01 0.02 0.50 -0.75 4.13 3.89 2x39A1 VAL 417 HB 0.13 0.16 0.17 -0.04 2.12 2.54 2x39A1 VAL 417 HG13 0.11 0.02 -0.20 -0.04 0.97 0.87 2x39A1 VAL 417 HG23 -0.46 0.04 -0.07 -0.04 0.95 0.42 2x39A1 VAL 418 H 0.09 0.32 -0.11 -0.55 8.24 7.99 2x39A1 VAL 418 HA -0.11 0.06 0.32 -0.75 4.13 3.65 2x39A1 VAL 418 HB 0.09 -0.01 0.12 -0.04 2.12 2.28 2x39A1 VAL 418 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.90 2x39A1 VAL 418 HG23 -0.33 -0.00 0.08 -0.04 0.95 0.65 2x39A1 GLN 419 H -0.02 0.07 -0.53 -0.55 8.47 7.44 2x39A1 GLN 419 HA -0.11 0.14 0.63 -0.75 4.36 4.26 2x39A1 GLN 419 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.14 2x39A1 GLN 419 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2x39A1 GLN 419 HG2 -0.06 0.01 -0.01 -0.04 2.40 2.30 2x39A1 GLN 419 HG3 -0.03 0.04 -0.00 -0.04 2.39 2.36 2x39A1 GLN 419 HE21 0.00 -0.08 -0.09 -0.04 6.97 6.76 2x39A1 GLN 419 HE22 0.00 0.35 -0.12 -0.04 7.69 7.88 2x39A1 LYS 420 H 0.00 0.32 -0.46 -0.55 8.42 7.73 2x39A1 LYS 420 HA 0.08 0.03 0.34 -0.75 4.32 4.01 2x39A1 LYS 420 HB2 -0.11 0.14 -0.14 -0.04 1.87 1.72 2x39A1 LYS 420 HB3 -0.18 -0.03 0.12 -0.04 1.79 1.65 2x39A1 LYS 420 HG2 -0.33 -0.03 -0.03 -0.04 1.46 1.03 2x39A1 LYS 420 HG3 -0.24 0.08 -0.29 -0.04 1.46 0.97 2x39A1 LYS 420 HD2 -0.38 -0.03 -0.02 -0.04 1.69 1.22 2x39A1 LYS 420 HD3 -0.23 0.02 -0.10 -0.04 1.68 1.34 2x39A1 LYS 420 HE2 -0.20 0.01 -0.01 -0.04 2.99 2.75 2x39A1 LYS 420 HE3 -0.58 -0.04 -0.02 -0.04 2.99 2.31 2x39A1 LYS 421 H 0.04 0.28 -0.04 -0.55 8.42 8.14 2x39A1 LYS 421 HA 0.03 0.22 0.81 -0.75 4.32 4.62 2x39A1 LYS 421 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.76 2x39A1 LYS 421 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 2x39A1 LYS 421 HG2 -0.00 0.10 -0.10 -0.04 1.46 1.41 2x39A1 LYS 421 HG3 -0.00 -0.01 -0.19 -0.04 1.46 1.22 2x39A1 LYS 421 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 2x39A1 LYS 421 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2x39A1 LYS 421 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 2x39A1 LYS 421 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2x39A1 LEU 422 H 0.11 0.03 -0.05 -0.55 8.37 7.91 2x39A1 LEU 422 HA 0.05 0.02 0.50 -0.75 4.35 4.17 2x39A1 LEU 422 HB2 0.34 0.01 -0.01 -0.04 1.64 1.93 2x39A1 LEU 422 HB3 0.17 0.07 -0.05 -0.04 1.64 1.79 2x39A1 LEU 422 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 2x39A1 LEU 422 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 2x39A1 LEU 422 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 2x39A1 LEU 423 H -0.01 0.06 0.12 -0.55 8.37 7.99 2x39A1 LEU 423 HA -0.06 0.13 0.53 -0.75 4.35 4.21 2x39A1 LEU 423 HB2 -0.06 -0.01 0.11 -0.04 1.64 1.64 2x39A1 LEU 423 HB3 -0.09 -0.10 0.12 -0.04 1.64 1.54 2x39A1 LEU 423 HG -0.16 0.17 -0.25 -0.04 1.64 1.36 2x39A1 LEU 423 HD13 -0.11 0.00 0.01 -0.04 0.93 0.80 2x39A1 LEU 423 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.71 2x39A1 PRO 424 HA -1.41 0.05 0.41 -0.51 4.44 2.98 2x39A1 PRO 424 HB2 -0.39 0.05 -0.03 -0.04 2.28 1.88 2x39A1 PRO 424 HB3 -0.54 0.12 -0.01 -0.04 2.02 1.54 2x39A1 PRO 424 HG2 -0.55 0.11 -0.14 -0.04 2.03 1.40 2x39A1 PRO 424 HG3 -0.59 -0.01 -0.12 -0.04 2.03 1.27 2x39A1 PRO 424 HD2 -0.19 0.06 0.17 -0.04 3.68 3.68 2x39A1 PRO 424 HD3 -0.07 0.31 0.25 -0.04 3.65 4.09 2x39A1 PRO 425 HA -0.29 0.13 0.37 -0.51 4.44 4.14 2x39A1 PRO 425 HB2 -0.30 -0.03 0.04 -0.04 2.28 1.94 2x39A1 PRO 425 HB3 -0.37 -0.02 0.05 -0.04 2.02 1.65 2x39A1 PRO 425 HG2 -0.56 0.06 0.02 -0.04 2.03 1.51 2x39A1 PRO 425 HG3 -0.71 -0.02 0.11 -0.04 2.03 1.37 2x39A1 PRO 425 HD2 -1.31 0.18 0.19 -0.04 3.68 2.70 2x39A1 PRO 425 HD3 -1.83 0.11 0.17 -0.04 3.65 2.06 2x39A1 PHE 426 H -0.24 0.22 -0.43 -0.55 8.34 7.33 2x39A1 PHE 426 HA -0.17 0.08 0.57 -0.75 4.62 4.34 2x39A1 PHE 426 HB2 -0.20 0.04 -0.12 -0.04 3.15 2.83 2x39A1 PHE 426 HB3 -0.21 -0.04 -0.05 -0.04 3.06 2.72 2x39A1 PHE 426 HD2 -0.22 -0.00 -0.09 -0.04 7.28 6.92 2x39A1 PHE 426 HE2 -0.31 0.00 -0.11 -0.04 7.38 6.91 2x39A1 PHE 426 HZ -0.16 -0.07 -0.11 -0.04 7.32 6.94 2x39A1 LYS 427 H -0.45 0.14 0.01 -0.55 8.42 7.57 2x39A1 LYS 427 HA -0.48 0.28 0.82 -0.75 4.32 4.18 2x39A1 LYS 427 HB2 -0.24 0.05 -0.01 -0.04 1.87 1.62 2x39A1 LYS 427 HB3 -0.25 -0.09 0.05 -0.04 1.79 1.46 2x39A1 LYS 427 HG2 -0.20 0.10 -0.27 -0.04 1.46 1.04 2x39A1 LYS 427 HG3 -0.21 0.15 0.05 -0.04 1.46 1.41 2x39A1 LYS 427 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.53 2x39A1 LYS 427 HD3 -0.11 -0.08 -0.02 -0.04 1.68 1.43 2x39A1 LYS 427 HE2 -0.08 0.06 0.04 -0.04 2.99 2.97 2x39A1 LYS 427 HE3 -0.07 0.01 0.06 -0.04 2.99 2.95 2x39A1 PRO 428 HA -0.54 -0.02 0.36 -0.51 4.44 3.74 2x39A1 PRO 428 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.12 2x39A1 PRO 428 HB3 -0.24 0.02 -0.05 -0.04 2.02 1.71 2x39A1 PRO 428 HG2 -0.18 0.08 -0.10 -0.04 2.03 1.78 2x39A1 PRO 428 HG3 -0.31 0.04 -0.03 -0.04 2.03 1.69 2x39A1 PRO 428 HD2 -0.27 0.21 -0.09 -0.04 3.68 3.48 2x39A1 PRO 428 HD3 -0.46 0.25 -0.01 -0.04 3.65 3.39 2x39A1 GLN 429 H 0.35 0.10 0.07 -0.55 8.47 8.45 2x39A1 GLN 429 HA 0.02 0.20 0.57 -0.75 4.36 4.40 2x39A1 GLN 429 HB2 0.20 -0.05 0.17 -0.04 2.15 2.43 2x39A1 GLN 429 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 2x39A1 GLN 429 HG2 -0.02 0.17 0.03 -0.04 2.40 2.54 2x39A1 GLN 429 HG3 0.09 -0.05 0.03 -0.04 2.39 2.41 2x39A1 GLN 429 HE21 -0.08 -0.07 -0.09 -0.04 6.97 6.69 2x39A1 GLN 429 HE22 -0.18 0.36 -0.30 -0.04 7.69 7.54 2x39A1 VAL 430 H 0.09 0.37 -0.25 -0.55 8.24 7.90 2x39A1 VAL 430 HA 0.05 0.05 0.62 -0.75 4.13 4.09 2x39A1 VAL 430 HB 0.07 -0.04 0.16 -0.04 2.12 2.27 2x39A1 VAL 430 HG13 0.23 -0.00 -0.10 -0.04 0.97 1.05 2x39A1 VAL 430 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 2x39A1 THR 431 H 0.01 0.08 0.18 -0.55 8.28 8.00 2x39A1 THR 431 HA 0.01 0.25 0.77 -0.75 4.39 4.66 2x39A1 THR 431 HB 0.01 -0.00 0.15 -0.04 4.32 4.43 2x39A1 THR 431 HG23 0.01 0.03 -0.07 -0.04 1.22 1.16 2x39A1 SER 432 H 0.01 0.26 -0.02 -0.55 8.46 8.16 2x39A1 SER 432 HA -0.02 0.16 0.52 -0.75 4.49 4.41 2x39A1 SER 432 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 2x39A1 SER 432 HB3 -0.01 0.17 -0.37 -0.04 3.93 3.68 2x39A1 GLU 433 H -0.12 0.21 0.13 -0.55 8.60 8.28 2x39A1 GLU 433 HA -0.09 0.14 0.53 -0.75 4.29 4.12 2x39A1 GLU 433 HB2 -0.56 0.00 0.14 -0.04 2.09 1.63 2x39A1 GLU 433 HB3 -1.23 0.03 0.04 -0.04 1.99 0.80 2x39A1 GLU 433 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 2x39A1 GLU 433 HG3 -0.01 0.05 0.08 -0.04 2.34 2.42 2x39A1 VAL 434 H -0.16 0.01 -0.29 -0.55 8.24 7.25 2x39A1 VAL 434 HA -0.17 0.21 0.55 -0.75 4.13 3.96 2x39A1 VAL 434 HB -0.07 -0.02 -0.04 -0.04 2.12 1.95 2x39A1 VAL 434 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 2x39A1 VAL 434 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2x39A1 ASP 435 H -0.02 0.25 -0.47 -0.55 8.40 7.62 2x39A1 ASP 435 HA 0.01 0.05 0.44 -0.75 4.63 4.37 2x39A1 ASP 435 HB2 0.00 -0.06 0.10 -0.04 2.71 2.71 2x39A1 ASP 435 HB3 0.03 0.13 0.24 -0.04 2.70 3.06 2x39A1 THR 436 H 0.03 0.21 0.15 -0.55 8.28 8.11 2x39A1 THR 436 HA 0.25 0.21 0.63 -0.75 4.39 4.73 2x39A1 THR 436 HB 0.03 -0.05 0.14 -0.04 4.32 4.40 2x39A1 THR 436 HG23 -0.11 0.05 -0.16 -0.04 1.22 0.96 2x39A1 ARG 437 H -0.04 0.17 -0.41 -0.55 8.46 7.63 2x39A1 ARG 437 HA -0.08 0.10 0.24 -0.75 4.34 3.84 2x39A1 ARG 437 HB2 -0.23 0.04 0.07 -0.04 1.90 1.73 2x39A1 ARG 437 HB3 -0.14 -0.06 0.04 -0.04 1.80 1.60 2x39A1 ARG 437 HG2 -0.37 -0.02 -0.09 -0.04 1.67 1.15 2x39A1 ARG 437 HG3 -1.46 0.07 -0.33 -0.04 1.67 -0.09 2x39A1 ARG 437 HD2 -0.38 0.02 -0.18 -0.04 3.22 2.63 2x39A1 ARG 437 HD3 -0.31 -0.00 -0.07 -0.04 3.22 2.80 2x39A1 TYR 438 H -0.05 0.12 -0.46 -0.55 8.29 7.35 2x39A1 TYR 438 HA -1.15 0.16 0.66 -0.75 4.56 3.47 2x39A1 TYR 438 HB2 -0.26 0.08 -0.19 -0.04 3.06 2.65 2x39A1 TYR 438 HB3 -0.47 0.15 -0.09 -0.04 2.98 2.53 2x39A1 TYR 438 HD2 -0.00 0.12 -0.06 -0.04 7.15 7.16 2x39A1 TYR 438 HE2 0.21 -0.02 -0.18 -0.04 6.85 6.82 2x39A1 PHE 439 H -0.04 0.50 -0.35 -0.55 8.34 7.89 2x39A1 PHE 439 HA -0.09 0.06 0.88 -0.75 4.62 4.71 2x39A1 PHE 439 HB2 0.03 0.16 0.08 -0.04 3.15 3.37 2x39A1 PHE 439 HB3 0.11 0.01 0.11 -0.04 3.06 3.26 2x39A1 PHE 439 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 2x39A1 PHE 439 HE2 0.11 0.04 -0.06 -0.04 7.38 7.43 2x39A1 PHE 439 HZ 0.12 0.19 -0.02 -0.04 7.32 7.56 2x39A1 ASP 440 H 0.39 0.12 0.17 -0.55 8.40 8.53 2x39A1 ASP 440 HA 0.26 0.14 0.39 -0.75 4.63 4.66 2x39A1 ASP 440 HB2 0.34 0.01 0.17 -0.04 2.71 3.20 2x39A1 ASP 440 HB3 -0.00 -0.12 0.01 -0.04 2.70 2.55 2x39A1 ASP 441 H 0.09 0.21 0.20 -0.55 8.40 8.36 2x39A1 ASP 441 HA 0.06 0.11 0.32 -0.75 4.63 4.37 2x39A1 ASP 441 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 2x39A1 ASP 441 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 2x39A1 GLU 442 H -0.06 0.04 -0.18 -0.55 8.60 7.86 2x39A1 GLU 442 HA -0.13 0.07 0.40 -0.75 4.29 3.87 2x39A1 GLU 442 HB2 -0.21 -0.00 0.07 -0.04 2.09 1.90 2x39A1 GLU 442 HB3 -0.57 -0.07 -0.02 -0.04 1.99 1.28 2x39A1 GLU 442 HG2 -0.74 0.05 -0.21 -0.04 2.34 1.40 2x39A1 GLU 442 HG3 -0.25 0.01 0.01 -0.04 2.34 2.07 2x39A1 PHE 443 H -0.09 0.26 -0.32 -0.55 8.34 7.63 2x39A1 PHE 443 HA 0.06 0.09 0.63 -0.75 4.62 4.64 2x39A1 PHE 443 HB2 0.11 0.11 -0.00 -0.04 3.15 3.33 2x39A1 PHE 443 HB3 0.07 -0.06 -0.33 -0.04 3.06 2.70 2x39A1 PHE 443 HD2 0.11 0.03 -0.03 -0.04 7.28 7.35 2x39A1 PHE 443 HE2 0.11 0.04 0.01 -0.04 7.38 7.49 2x39A1 PHE 443 HZ 0.09 0.01 -0.01 -0.04 7.32 7.38 2x39A1 THR 444 H 0.18 0.43 0.09 -0.55 8.28 8.43 2x39A1 THR 444 HA 0.09 0.20 0.23 -0.75 4.39 4.16 2x39A1 THR 444 HB 0.04 -0.05 0.05 -0.04 4.32 4.33 2x39A1 THR 444 HG23 0.10 0.03 -0.03 -0.04 1.22 1.28 2x39A1 ALA 445 H 0.05 0.51 -0.28 -0.55 8.40 8.13 2x39A1 ALA 445 HA 0.03 0.05 0.64 -0.75 4.34 4.31 2x39A1 ALA 445 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 2x39A1 GLN 446 H 0.07 0.42 -0.19 -0.55 8.47 8.22 2x39A1 GLN 446 HA 0.04 -0.08 0.36 -0.75 4.36 3.93 2x39A1 GLN 446 HB2 0.10 0.12 0.19 -0.04 2.15 2.52 2x39A1 GLN 446 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 2x39A1 GLN 446 HG2 0.04 -0.10 0.08 -0.04 2.40 2.38 2x39A1 GLN 446 HG3 0.05 0.16 0.16 -0.04 2.39 2.72 2x39A1 GLN 446 HE21 0.20 -0.13 -0.02 -0.04 6.97 6.99 2x39A1 GLN 446 HE22 0.04 0.58 0.17 -0.04 7.69 8.43 2x39A1 SER 447 H 0.03 0.02 0.20 -0.55 8.46 8.16 2x39A1 SER 447 HA 0.04 0.22 0.69 -0.75 4.49 4.68 2x39A1 SER 447 HB2 0.03 -0.04 0.06 -0.04 3.95 3.95 2x39A1 SER 447 HB3 0.03 0.08 0.09 -0.04 3.93 4.08 2x39A1 ILE 448 H 0.04 0.22 -0.02 -0.55 8.25 7.94 2x39A1 ILE 448 HA 0.02 0.13 0.83 -0.75 4.18 4.40 2x39A1 ILE 448 HB 0.03 0.01 -0.02 -0.04 1.89 1.87 2x39A1 ILE 448 HG12 0.05 -0.03 0.01 -0.04 1.49 1.49 2x39A1 ILE 448 HG13 0.08 0.05 0.02 -0.04 1.21 1.31 2x39A1 ILE 448 HG23 0.05 0.01 -0.30 -0.04 0.93 0.65 2x39A1 ILE 448 HD13 0.09 0.00 -0.47 -0.04 0.88 0.46 2x39A1 THR 449 H 0.01 0.14 -0.13 -0.55 8.28 7.76 2x39A1 THR 449 HA 0.00 0.21 0.56 -0.75 4.39 4.41 2x39A1 GLN 467 HA 0.10 0.00 0.19 -0.75 4.36 3.89 2x39A1 GLU 468 H 0.04 0.23 -0.04 -0.55 8.60 8.28 2x39A1 GLU 468 HA 0.01 0.04 0.34 -0.75 4.29 3.93 2x39A1 MET 469 H -0.11 0.57 0.24 -0.55 8.47 8.62 2x39A1 MET 469 HA -0.20 0.05 0.44 -0.75 4.52 4.05 2x39A1 MET 469 HB2 -0.25 0.10 0.16 -0.04 2.15 2.12 2x39A1 MET 469 HB3 -0.76 -0.02 -0.06 -0.04 2.03 1.15 2x39A1 MET 469 HG2 -0.70 -0.05 -0.08 -0.04 2.63 1.76 2x39A1 MET 469 HG3 -0.28 -0.00 0.05 -0.04 2.56 2.29 2x39A1 MET 469 HE3 -0.20 0.02 0.00 -0.04 2.10 1.88 2x39A1 PHE 470 H -0.05 0.10 -0.65 -0.55 8.34 7.20 2x39A1 PHE 470 HA 0.04 0.18 0.65 -0.75 4.62 4.74 2x39A1 PHE 470 HB2 -0.06 0.01 0.01 -0.04 3.15 3.07 2x39A1 PHE 470 HB3 -0.09 -0.00 0.04 -0.04 3.06 2.97 2x39A1 PHE 470 HD2 -0.08 0.05 -0.11 -0.04 7.28 7.10 2x39A1 PHE 470 HE2 -0.08 0.01 -0.11 -0.04 7.38 7.16 2x39A1 PHE 470 HZ -0.09 -0.03 -0.12 -0.04 7.32 7.04 2x39A1 GLU 471 H 0.06 0.38 -0.43 -0.55 8.60 8.06 2x39A1 GLU 471 HA 0.10 0.04 0.47 -0.75 4.29 4.14 2x39A1 ASP 472 H 0.11 0.11 -0.09 -0.55 8.40 7.98 2x39A1 ASP 472 HA 0.09 0.15 0.30 -0.75 4.63 4.41 2x39A1 ASP 472 HB2 0.09 -0.00 0.02 -0.04 2.71 2.79 2x39A1 ASP 472 HB3 0.06 0.07 0.13 -0.04 2.70 2.91 2x39A1 PHE 473 H 0.26 0.26 -0.78 -0.55 8.34 7.53 2x39A1 PHE 473 HA 0.07 0.14 0.35 -0.75 4.62 4.43 2x39A1 PHE 473 HB2 0.13 -0.11 -0.15 -0.04 3.15 2.97 2x39A1 PHE 473 HB3 0.04 0.05 -0.04 -0.04 3.06 3.08 2x39A1 PHE 473 HD2 -0.03 0.00 -0.34 -0.04 7.28 6.87 2x39A1 PHE 473 HE2 -0.41 0.04 -0.10 -0.04 7.38 6.87 2x39A1 PHE 473 HZ -1.21 -0.07 -0.25 -0.04 7.32 5.75 2x39A1 ASP 474 H 0.23 0.06 0.04 -0.55 8.40 8.19 2x39A1 ASP 474 HA 0.17 0.14 0.22 -0.75 4.63 4.41 2x39A1 ASP 474 HB2 0.14 0.01 0.11 -0.04 2.71 2.93 2x39A1 ASP 474 HB3 0.13 0.01 0.12 -0.04 2.70 2.92 2x39A1 TYR 475 H 0.16 0.39 0.31 -0.55 8.29 8.60 2x39A1 TYR 475 HA 0.02 0.04 0.60 -0.75 4.56 4.47 2x39A1 TYR 475 HB2 -0.03 0.30 -0.31 -0.04 3.06 2.98 2x39A1 TYR 475 HB3 -0.04 -0.14 -0.12 -0.04 2.98 2.64 2x39A1 TYR 475 HD2 0.00 -0.08 -0.23 -0.04 7.15 6.81 2x39A1 TYR 475 HE2 0.02 0.10 -0.07 -0.04 6.85 6.86 2x39A1 ILE 476 H -0.51 0.27 0.16 -0.55 8.25 7.63 2x39A1 ILE 476 HA -0.17 0.19 0.91 -0.75 4.18 4.36 2x39A1 ILE 476 HB -0.15 -0.02 0.13 -0.04 1.89 1.81 2x39A1 ILE 476 HG12 0.10 0.09 0.04 -0.04 1.49 1.68 2x39A1 ILE 476 HG13 -0.03 -0.11 -0.28 -0.04 1.21 0.75 2x39A1 ILE 476 HG23 -0.03 0.04 0.01 -0.04 0.93 0.92 2x39A1 ILE 476 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 2x39A1 ALA 477 H -0.54 0.55 0.29 -0.55 8.40 8.15 2x39A1 ALA 477 HA -0.40 0.11 0.49 -0.75 4.34 3.79 2x39A1 ALA 477 HB3 -0.76 0.05 0.20 -0.04 1.41 0.86 2x39A1 ASP 478 H 0.01 0.21 0.14 -0.55 8.40 8.21 2x39A1 ASP 478 HA -0.07 0.18 0.75 -0.75 4.63 4.74 2x39A1 ASP 478 HB2 0.04 -0.01 0.21 -0.04 2.71 2.91 2x39A1 ASP 478 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 2x39A1 TRP 479 H -0.35 0.07 -0.57 -0.55 7.97 6.58 2x39A1 TRP 479 HA -0.00 0.21 0.40 -0.75 4.62 4.48 2x39A1 TRP 479 HB2 0.01 0.00 0.04 -0.04 3.23 3.24 2x39A1 TRP 479 HB3 0.00 0.07 -0.06 -0.04 3.23 3.20 2x39A1 TRP 479 HD1 0.03 -0.02 -0.08 -0.04 7.22 7.11 2x39A1 TRP 479 HE1 0.07 0.16 -0.00 -0.04 10.20 10.38 2x39A1 TRP 479 HE3 0.04 0.00 -0.01 -0.04 7.59 7.59 2x39A1 TRP 479 HZ2 0.04 -0.03 -0.64 -0.04 7.44 6.77 2x39A1 TRP 479 HZ3 0.17 -0.02 -0.03 -0.04 7.13 7.21 2x39A1 TRP 479 HH2 0.17 -0.06 -0.11 -0.04 7.19 7.14