============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 3 0.900 101.627 49.266 78.879 -99.200 -91.000 TYR 6 0.840 100.982 49.900 72.329 -99.200 -91.000 TYR 9 0.840 103.270 52.311 62.615 -99.200 -91.000 PHE 24 1.000 87.239 48.849 60.298 -99.200 -91.000 TRP 27 1.040 83.647 56.899 54.920 -99.200 -91.000 TRP6 27 1.020 84.499 57.687 52.848 -99.200 -91.000 TRP 29 1.040 90.127 52.598 60.131 -99.200 -91.000 TRP6 29 1.020 91.066 52.679 62.284 -99.200 -91.000 HIS 40 0.900 94.103 40.792 62.005 -99.200 -91.000 TYR 42 0.840 95.654 38.335 51.728 -99.200 -91.000 HIS 43 0.900 100.347 37.696 59.005 -99.200 -91.000 PHE 51 1.000 96.875 29.026 50.079 -99.200 -91.000 TRP 61 1.040 100.152 41.660 46.363 -99.200 -91.000 TRP6 61 1.020 98.324 41.201 47.734 -99.200 -91.000 PHE 63 1.000 104.342 51.497 49.714 -99.200 -91.000 HIS 66 0.900 98.277 53.383 48.784 -99.200 -91.000 TYR 69 0.840 92.879 49.551 43.812 -99.200 -91.000 PHE 74 1.000 82.171 54.056 44.177 -99.200 -91.000 HIS 75 0.900 84.840 52.802 40.123 -99.200 -91.000 PHE 77 1.000 94.383 50.931 49.716 -99.200 -91.000 HIS 79 0.900 85.020 50.036 45.300 -99.200 -91.000 PHE 81 1.000 89.875 48.777 54.732 -99.200 -91.000 TYR 88 0.840 88.818 39.769 58.302 -99.200 -91.000 TRP 92 1.040 85.705 36.635 60.061 -99.200 -91.000 TRP6 92 1.020 86.854 34.625 60.539 -99.200 -91.000 PHE 100 1.000 83.077 29.254 49.013 -99.200 -91.000 HIS 115 0.900 86.955 45.552 43.188 -99.200 -91.000 HIS 119 0.900 87.444 52.447 37.260 -99.200 -91.000 TYR 122 0.840 86.735 59.958 32.754 -99.200 -91.000 TYR 126 0.840 85.349 58.444 27.780 -99.200 -91.000 TYR 138 0.840 92.544 44.331 27.894 -99.200 -91.000 HIS 147 0.900 94.717 48.523 32.808 -99.200 -91.000 HIS 148 0.900 89.867 47.390 36.842 -99.200 -91.000 PHE 153 1.000 97.016 36.957 38.123 -99.200 -91.000 PHE 164 1.000 98.925 34.504 44.663 -99.200 -91.000 PHE 172 1.000 100.724 32.112 39.223 -99.200 -91.000 HIS 191 0.900 73.409 42.246 39.027 -99.200 -91.000 PHE 198 1.000 73.951 32.073 43.369 -99.200 -91.000 PHE 205 1.000 75.383 26.459 45.447 -99.200 -91.000 TYR 207 0.840 77.279 25.031 49.987 -99.200 -91.000 HIS 212 0.900 75.566 23.652 41.213 -99.200 -91.000 TRP 239 1.040 81.999 54.633 50.569 -99.200 -91.000 TRP6 239 1.020 84.021 54.635 49.343 -99.200 -91.000 TYR 247 0.840 77.613 56.573 38.249 -99.200 -91.000 PHE 248 1.000 76.234 64.051 38.679 -99.200 -91.000 PHE 264 1.000 74.046 54.488 34.574 -99.200 -91.000 PHE 279 1.000 73.478 49.691 42.733 -99.200 -91.000 PHE 282 1.000 63.236 48.217 40.867 -99.200 -91.000 PHE 288 1.000 74.081 41.869 49.561 -99.200 -91.000 PHE 295 1.000 76.415 31.244 52.392 -99.200 -91.000 TRP 307 1.040 64.550 44.728 53.538 -99.200 -91.000 TRP6 307 1.020 64.219 43.106 55.221 -99.200 -91.000 TYR 313 0.840 69.798 57.124 50.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dyqA1 GLY 178 HA2 0.03 -0.03 0.21 -0.51 4.01 3.71 3dyqA1 GLY 178 HA3 0.04 -0.10 0.23 -0.51 4.01 3.66 3dyqA1 SER 179 H 0.06 0.11 0.12 -0.55 8.46 8.21 3dyqA1 SER 179 HA 0.12 0.04 -0.19 -0.75 4.49 3.71 3dyqA1 SER 179 HB2 0.17 0.10 0.15 -0.04 3.95 4.32 3dyqA1 SER 179 HB3 0.29 -0.04 0.06 -0.04 3.93 4.19 3dyqA1 HIS 180 H 0.28 0.09 0.11 -0.55 8.41 8.34 3dyqA1 HIS 180 HA 0.01 0.13 0.29 -0.75 4.63 4.31 3dyqA1 HIS 180 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 3dyqA1 HIS 180 HB3 0.03 -0.00 0.12 -0.04 3.20 3.31 3dyqA1 HIS 180 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.82 3dyqA1 HIS 180 HE1 0.11 -0.00 -0.05 -0.04 7.75 7.76 3dyqA1 MET 181 H -0.32 0.19 -0.28 -0.55 8.47 7.50 3dyqA1 MET 181 HA -0.25 0.12 0.45 -0.75 4.52 4.09 3dyqA1 MET 181 HB2 -0.38 -0.02 0.15 -0.04 2.15 1.85 3dyqA1 MET 181 HB3 -0.60 0.07 -0.11 -0.04 2.03 1.35 3dyqA1 MET 181 HG2 -0.92 -0.09 -0.15 -0.04 2.63 1.43 3dyqA1 MET 181 HG3 -1.22 0.04 -0.45 -0.04 2.56 0.89 3dyqA1 MET 181 HE3 -0.22 0.01 0.02 -0.04 2.10 1.87 3dyqA1 THR 182 H -0.31 0.16 0.13 -0.55 8.28 7.72 3dyqA1 THR 182 HA -0.13 0.16 0.78 -0.75 4.39 4.44 3dyqA1 THR 182 HB -0.13 -0.02 0.06 -0.04 4.32 4.19 3dyqA1 THR 182 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 3dyqA1 TYR 183 H 0.08 0.20 0.17 -0.55 8.29 8.18 3dyqA1 TYR 183 HA -0.09 0.20 0.90 -0.75 4.56 4.81 3dyqA1 TYR 183 HB2 -0.08 0.05 0.05 -0.04 3.06 3.03 3dyqA1 TYR 183 HB3 -0.12 0.04 0.07 -0.04 2.98 2.93 3dyqA1 TYR 183 HD2 -0.06 0.00 -0.03 -0.04 7.15 7.02 3dyqA1 TYR 183 HE2 -0.05 -0.03 -0.07 -0.04 6.85 6.66 3dyqA1 PRO 184 HA -0.15 0.05 0.63 -0.51 4.44 4.47 3dyqA1 PRO 184 HB2 -1.80 -0.12 -0.13 -0.04 2.28 0.19 3dyqA1 PRO 184 HB3 -0.42 0.05 0.08 -0.04 2.02 1.69 3dyqA1 PRO 184 HG2 -0.24 0.04 0.08 -0.04 2.03 1.86 3dyqA1 PRO 184 HG3 -0.04 0.08 0.06 -0.04 2.03 2.10 3dyqA1 PRO 184 HD2 -0.01 0.15 0.26 -0.04 3.68 4.04 3dyqA1 PRO 184 HD3 -0.06 0.15 0.07 -0.04 3.65 3.77 3dyqA1 LYS 185 H -0.09 0.13 0.16 -0.55 8.42 8.06 3dyqA1 LYS 185 HA 0.03 0.17 0.07 -0.75 4.32 3.83 3dyqA1 LYS 185 HB2 0.13 -0.05 -0.02 -0.04 1.87 1.89 3dyqA1 LYS 185 HB3 0.17 0.04 0.08 -0.04 1.79 2.04 3dyqA1 LYS 185 HG2 0.04 0.05 0.12 -0.04 1.46 1.63 3dyqA1 LYS 185 HG3 0.07 -0.03 0.10 -0.04 1.46 1.56 3dyqA1 LYS 185 HD2 0.11 -0.01 0.04 -0.04 1.69 1.79 3dyqA1 LYS 185 HD3 0.05 0.05 0.04 -0.04 1.68 1.78 3dyqA1 LYS 185 HE2 0.03 0.05 0.03 -0.04 2.99 3.05 3dyqA1 LYS 185 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03 3dyqA1 TYR 186 H -0.39 -0.01 -0.40 -0.55 8.29 6.93 3dyqA1 TYR 186 HA 0.01 0.08 0.35 -0.75 4.56 4.24 3dyqA1 TYR 186 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 3dyqA1 TYR 186 HB3 0.02 -0.07 -0.07 -0.04 2.98 2.82 3dyqA1 TYR 186 HD2 0.02 -0.01 -0.19 -0.04 7.15 6.93 3dyqA1 TYR 186 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 3dyqA1 LEU 187 H -0.43 0.44 -0.42 -0.55 8.37 7.41 3dyqA1 LEU 187 HA -0.04 0.08 0.74 -0.75 4.35 4.36 3dyqA1 LEU 187 HB2 -0.13 0.08 0.09 -0.04 1.64 1.64 3dyqA1 LEU 187 HB3 -0.14 0.01 0.00 -0.04 1.64 1.48 3dyqA1 LEU 187 HG -0.35 -0.11 -0.08 -0.04 1.64 1.06 3dyqA1 LEU 187 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 3dyqA1 LEU 187 HD23 0.10 0.03 -0.06 -0.04 0.89 0.93 3dyqA1 LEU 188 H -0.08 0.16 -0.13 -0.55 8.37 7.77 3dyqA1 LEU 188 HA -0.10 0.06 0.39 -0.75 4.35 3.95 3dyqA1 LEU 188 HB2 -0.16 -0.01 -0.00 -0.04 1.64 1.42 3dyqA1 LEU 188 HB3 -0.19 -0.03 -0.05 -0.04 1.64 1.33 3dyqA1 LEU 188 HG -0.09 0.06 -0.04 -0.04 1.64 1.53 3dyqA1 LEU 188 HD13 -0.16 -0.01 -0.24 -0.04 0.93 0.47 3dyqA1 LEU 188 HD23 -0.28 0.04 -0.03 -0.04 0.89 0.59 3dyqA1 SER 189 H -0.01 0.06 0.18 -0.55 8.46 8.15 3dyqA1 SER 189 HA -0.08 0.21 0.53 -0.75 4.49 4.40 3dyqA1 SER 189 HB2 0.02 0.02 0.16 -0.04 3.95 4.10 3dyqA1 SER 189 HB3 0.04 0.13 0.16 -0.04 3.93 4.22 3dyqA1 PRO 190 HA -0.07 0.11 0.46 -0.51 4.44 4.44 3dyqA1 PRO 190 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 3dyqA1 PRO 190 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 3dyqA1 PRO 190 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 3dyqA1 PRO 190 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 3dyqA1 PRO 190 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 3dyqA1 PRO 190 HD3 -0.10 0.22 0.22 -0.04 3.65 3.95 3dyqA1 GLU 191 H 0.02 0.13 -0.17 -0.55 8.60 8.02 3dyqA1 GLU 191 HA 0.03 0.11 0.37 -0.75 4.29 4.06 3dyqA1 GLU 191 HB2 0.08 -0.02 0.03 -0.04 2.09 2.13 3dyqA1 GLU 191 HB3 0.07 0.05 0.03 -0.04 1.99 2.09 3dyqA1 GLU 191 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 3dyqA1 GLU 191 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 3dyqA1 THR 192 H 0.05 0.08 -0.27 -0.55 8.28 7.60 3dyqA1 THR 192 HA 0.24 0.07 0.42 -0.75 4.39 4.36 3dyqA1 THR 192 HB -0.06 0.09 0.10 -0.04 4.32 4.41 3dyqA1 THR 192 HG23 -0.24 0.02 -0.12 -0.04 1.22 0.83 3dyqA1 ILE 193 H -0.08 0.51 -0.16 -0.55 8.25 7.98 3dyqA1 ILE 193 HA -0.21 0.02 0.28 -0.75 4.18 3.52 3dyqA1 ILE 193 HB -0.13 0.08 0.10 -0.04 1.89 1.90 3dyqA1 ILE 193 HG12 -0.72 -0.02 -0.03 -0.04 1.49 0.67 3dyqA1 ILE 193 HG13 -0.26 0.01 -0.11 -0.04 1.21 0.82 3dyqA1 ILE 193 HG23 -0.13 0.00 -0.19 -0.04 0.93 0.57 3dyqA1 ILE 193 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.52 3dyqA1 GLU 194 H -0.01 0.40 -0.32 -0.55 8.60 8.12 3dyqA1 GLU 194 HA -0.03 0.05 0.45 -0.75 4.29 4.00 3dyqA1 GLU 194 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 3dyqA1 GLU 194 HB3 0.03 0.10 0.16 -0.04 1.99 2.23 3dyqA1 GLU 194 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3dyqA1 GLU 194 HG3 -0.00 -0.00 -0.11 -0.04 2.34 2.18 3dyqA1 ALA 195 H 0.11 0.53 -0.07 -0.55 8.40 8.43 3dyqA1 ALA 195 HA 0.15 -0.01 0.27 -0.75 4.34 3.99 3dyqA1 ALA 195 HB3 0.33 -0.01 0.10 -0.04 1.41 1.80 3dyqA1 LEU 196 H 0.06 0.42 -0.52 -0.55 8.37 7.79 3dyqA1 LEU 196 HA -0.61 -0.01 0.30 -0.75 4.35 3.27 3dyqA1 LEU 196 HB2 -0.22 0.06 0.03 -0.04 1.64 1.47 3dyqA1 LEU 196 HB3 0.06 0.17 -0.00 -0.04 1.64 1.82 3dyqA1 LEU 196 HG -0.20 0.01 0.01 -0.04 1.64 1.43 3dyqA1 LEU 196 HD13 -0.87 -0.02 -0.03 -0.04 0.93 -0.03 3dyqA1 LEU 196 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.71 3dyqA1 ARG 197 H 0.06 0.42 -0.50 -0.55 8.46 7.89 3dyqA1 ARG 197 HA 0.05 0.06 0.43 -0.75 4.34 4.14 3dyqA1 ARG 197 HB2 -0.11 0.22 0.12 -0.04 1.90 2.08 3dyqA1 ARG 197 HB3 -0.26 -0.08 0.09 -0.04 1.80 1.51 3dyqA1 ARG 197 HG2 -1.05 -0.05 0.02 -0.04 1.67 0.55 3dyqA1 ARG 197 HG3 0.01 -0.00 -0.08 -0.04 1.67 1.56 3dyqA1 ARG 197 HD2 -0.13 0.09 0.03 -0.04 3.22 3.17 3dyqA1 ARG 197 HD3 -0.40 -0.04 0.03 -0.04 3.22 2.77 3dyqA1 LYS 198 H 0.09 0.41 -0.37 -0.55 8.42 8.00 3dyqA1 LYS 198 HA 0.05 0.24 0.94 -0.75 4.32 4.79 3dyqA1 LYS 198 HB2 0.10 0.11 0.10 -0.04 1.87 2.14 3dyqA1 LYS 198 HB3 0.06 -0.14 0.08 -0.04 1.79 1.75 3dyqA1 LYS 198 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 3dyqA1 LYS 198 HG3 0.01 -0.00 -0.38 -0.04 1.46 1.04 3dyqA1 LYS 198 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 3dyqA1 LYS 198 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 3dyqA1 LYS 198 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 3dyqA1 LYS 198 HE3 0.01 0.18 -0.08 -0.04 2.99 3.06 3dyqA1 PRO 199 HA 0.04 0.15 0.50 -0.51 4.44 4.62 3dyqA1 PRO 199 HB2 -0.01 0.09 0.00 -0.04 2.28 2.32 3dyqA1 PRO 199 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3dyqA1 PRO 199 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 3dyqA1 PRO 199 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 3dyqA1 PRO 199 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 3dyqA1 PRO 199 HD3 0.03 0.21 0.20 -0.04 3.65 4.05 3dyqA1 THR 200 H 0.09 0.05 -0.41 -0.55 8.28 7.46 3dyqA1 THR 200 HA 0.08 0.15 0.71 -0.75 4.39 4.58 3dyqA1 THR 200 HB 0.07 -0.06 0.10 -0.04 4.32 4.39 3dyqA1 THR 200 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 3dyqA1 PHE 201 H 0.27 0.38 -0.35 -0.55 8.34 8.09 3dyqA1 PHE 201 HA 0.15 -0.08 0.23 -0.75 4.62 4.16 3dyqA1 PHE 201 HB2 0.11 0.32 0.10 -0.04 3.15 3.63 3dyqA1 PHE 201 HB3 0.09 -0.01 -0.00 -0.04 3.06 3.10 3dyqA1 PHE 201 HD2 0.21 -0.01 -0.41 -0.04 7.28 7.03 3dyqA1 PHE 201 HE2 0.26 -0.03 -0.13 -0.04 7.38 7.43 3dyqA1 PHE 201 HZ -0.72 -0.06 -0.11 -0.04 7.32 6.38 3dyqA1 ASP 202 H -0.31 0.09 0.13 -0.55 8.40 7.77 3dyqA1 ASP 202 HA 0.09 0.17 0.68 -0.75 4.63 4.81 3dyqA1 ASP 202 HB2 -0.04 0.09 0.14 -0.04 2.71 2.85 3dyqA1 ASP 202 HB3 -0.19 -0.04 0.24 -0.04 2.70 2.67 3dyqA1 VAL 203 H 0.14 0.36 0.17 -0.55 8.24 8.37 3dyqA1 VAL 203 HA 0.57 0.07 0.16 -0.75 4.13 4.18 3dyqA1 VAL 203 HB 0.23 -0.01 0.09 -0.04 2.12 2.38 3dyqA1 VAL 203 HG13 0.18 0.06 -0.02 -0.04 0.97 1.16 3dyqA1 VAL 203 HG23 -0.30 0.00 -0.11 -0.04 0.95 0.50 3dyqA1 TRP 204 H 0.14 0.03 -0.56 -0.55 7.97 7.03 3dyqA1 TRP 204 HA -0.01 0.21 0.76 -0.75 4.62 4.82 3dyqA1 TRP 204 HB2 -0.10 -0.02 -0.03 -0.04 3.23 3.04 3dyqA1 TRP 204 HB3 -0.13 0.01 0.04 -0.04 3.23 3.12 3dyqA1 TRP 204 HD1 0.01 -0.06 0.04 -0.04 7.22 7.17 3dyqA1 TRP 204 HE1 -0.02 0.50 0.10 -0.04 10.20 10.74 3dyqA1 TRP 204 HE3 -0.19 0.00 0.03 -0.04 7.59 7.39 3dyqA1 TRP 204 HZ2 -1.92 -0.05 -0.15 -0.04 7.44 5.28 3dyqA1 TRP 204 HZ3 -0.42 -0.01 -0.01 -0.04 7.13 6.65 3dyqA1 TRP 204 HH2 -1.36 0.03 -0.06 -0.04 7.19 5.76 3dyqA1 LEU 205 H -0.23 0.37 -0.10 -0.55 8.37 7.86 3dyqA1 LEU 205 HA -0.38 0.05 0.31 -0.75 4.35 3.57 3dyqA1 LEU 205 HB2 -1.09 0.23 0.15 -0.04 1.64 0.89 3dyqA1 LEU 205 HB3 -2.35 -0.04 -0.09 -0.04 1.64 -0.88 3dyqA1 LEU 205 HG -0.49 -0.01 0.05 -0.04 1.64 1.14 3dyqA1 LEU 205 HD13 -0.62 -0.01 0.03 -0.04 0.93 0.30 3dyqA1 LEU 205 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.60 3dyqA1 TRP 206 H -0.07 0.19 -0.61 -0.55 7.97 6.94 3dyqA1 TRP 206 HA -0.00 0.09 0.41 -0.75 4.62 4.37 3dyqA1 TRP 206 HB2 -0.10 0.06 -0.13 -0.04 3.23 3.01 3dyqA1 TRP 206 HB3 -0.05 -0.07 -0.15 -0.04 3.23 2.91 3dyqA1 TRP 206 HD1 0.12 0.05 -0.10 -0.04 7.22 7.25 3dyqA1 TRP 206 HE1 -0.92 0.04 -0.07 -0.04 10.20 9.21 3dyqA1 TRP 206 HE3 0.02 -0.05 -0.07 -0.04 7.59 7.44 3dyqA1 TRP 206 HZ2 -0.07 -0.01 -0.04 -0.04 7.44 7.28 3dyqA1 TRP 206 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.11 3dyqA1 TRP 206 HH2 0.03 -0.05 -0.01 -0.04 7.19 7.11 3dyqA1 GLU 207 H 0.21 0.05 0.14 -0.55 8.60 8.47 3dyqA1 GLU 207 HA 0.08 0.28 0.67 -0.75 4.29 4.57 3dyqA1 GLU 207 HB2 0.10 -0.06 0.14 -0.04 2.09 2.22 3dyqA1 GLU 207 HB3 0.05 -0.04 0.14 -0.04 1.99 2.10 3dyqA1 GLU 207 HG2 0.05 0.06 0.06 -0.04 2.34 2.46 3dyqA1 GLU 207 HG3 0.05 0.07 -0.07 -0.04 2.34 2.34 3dyqA1 PRO 208 HA 0.09 0.11 0.35 -0.51 4.44 4.48 3dyqA1 PRO 208 HB2 -0.27 0.01 0.11 -0.04 2.28 2.08 3dyqA1 PRO 208 HB3 -0.40 0.10 0.09 -0.04 2.02 1.76 3dyqA1 PRO 208 HG2 0.02 0.10 0.10 -0.04 2.03 2.21 3dyqA1 PRO 208 HG3 0.11 0.08 0.10 -0.04 2.03 2.27 3dyqA1 PRO 208 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 3dyqA1 PRO 208 HD3 0.06 0.20 0.25 -0.04 3.65 4.11 3dyqA1 ASN 209 H -0.04 0.14 -0.14 -0.55 8.53 7.95 3dyqA1 ASN 209 HA -0.08 0.12 0.32 -0.75 4.76 4.37 3dyqA1 ASN 209 HB2 -0.01 0.05 0.07 -0.04 2.88 2.95 3dyqA1 ASN 209 HB3 -0.03 0.05 0.07 -0.04 2.79 2.84 3dyqA1 ASN 209 HD21 0.21 -0.04 -0.07 -0.04 7.03 7.09 3dyqA1 ASN 209 HD22 0.05 0.04 -0.06 -0.04 7.74 7.74 3dyqA1 GLU 210 H 0.07 0.11 -0.37 -0.55 8.60 7.87 3dyqA1 GLU 210 HA 0.03 0.11 0.56 -0.75 4.29 4.23 3dyqA1 GLU 210 HB2 0.25 0.10 0.05 -0.04 2.09 2.45 3dyqA1 GLU 210 HB3 0.06 0.04 -0.07 -0.04 1.99 1.98 3dyqA1 GLU 210 HG2 0.20 0.25 -0.18 -0.04 2.34 2.57 3dyqA1 GLU 210 HG3 0.18 -0.14 -0.16 -0.04 2.34 2.18 3dyqA1 MET 211 H -0.05 0.49 -0.13 -0.55 8.47 8.24 3dyqA1 MET 211 HA -0.58 0.05 0.45 -0.75 4.52 3.68 3dyqA1 MET 211 HB2 -0.04 0.05 0.09 -0.04 2.15 2.20 3dyqA1 MET 211 HB3 -0.56 -0.00 -0.04 -0.04 2.03 1.38 3dyqA1 MET 211 HG2 -1.86 -0.00 -0.03 -0.04 2.63 0.70 3dyqA1 MET 211 HG3 -0.27 -0.00 -0.16 -0.04 2.56 2.08 3dyqA1 MET 211 HE3 0.10 -0.01 -0.27 -0.04 2.10 1.88 3dyqA1 LEU 212 H -0.03 0.61 -0.17 -0.55 8.37 8.23 3dyqA1 LEU 212 HA 0.07 0.04 0.33 -0.75 4.35 4.03 3dyqA1 LEU 212 HB2 -0.04 0.06 0.14 -0.04 1.64 1.77 3dyqA1 LEU 212 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 3dyqA1 LEU 212 HG -0.19 0.07 -0.02 -0.04 1.64 1.46 3dyqA1 LEU 212 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.48 3dyqA1 LEU 212 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.55 3dyqA1 SER 213 H -0.01 0.35 -0.29 -0.55 8.46 7.96 3dyqA1 SER 213 HA 0.04 -0.00 0.38 -0.75 4.49 4.15 3dyqA1 SER 213 HB2 -0.03 0.10 0.22 -0.04 3.95 4.20 3dyqA1 SER 213 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 3dyqA1 CYS 214 H -0.09 0.52 -0.18 -0.55 8.50 8.20 3dyqA1 CYS 214 HA -0.04 -0.02 0.50 -0.75 4.58 4.26 3dyqA1 CYS 214 HB2 0.03 0.18 0.16 -0.04 2.97 3.30 3dyqA1 CYS 214 HB3 0.03 -0.01 -0.03 -0.04 2.97 2.92 3dyqA1 LEU 215 H 0.07 0.56 -0.17 -0.55 8.37 8.28 3dyqA1 LEU 215 HA 0.07 0.04 0.36 -0.75 4.35 4.06 3dyqA1 LEU 215 HB2 0.09 0.09 0.15 -0.04 1.64 1.93 3dyqA1 LEU 215 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.66 3dyqA1 LEU 215 HG 0.25 0.15 0.01 -0.04 1.64 2.00 3dyqA1 LEU 215 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.94 3dyqA1 LEU 215 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 3dyqA1 GLU 216 H 0.09 0.61 -0.10 -0.55 8.60 8.65 3dyqA1 GLU 216 HA 0.14 -0.02 0.39 -0.75 4.29 4.04 3dyqA1 GLU 216 HB2 0.10 0.04 0.09 -0.04 2.09 2.28 3dyqA1 GLU 216 HB3 0.12 0.21 0.19 -0.04 1.99 2.47 3dyqA1 GLU 216 HG2 0.33 -0.04 -0.23 -0.04 2.34 2.35 3dyqA1 GLU 216 HG3 0.20 -0.05 -0.02 -0.04 2.34 2.43 3dyqA1 HIS 217 H 0.17 0.64 -0.17 -0.55 8.41 8.51 3dyqA1 HIS 217 HA 0.15 -0.05 0.36 -0.75 4.63 4.34 3dyqA1 HIS 217 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.31 3dyqA1 HIS 217 HB3 -0.05 0.18 0.17 -0.04 3.20 3.46 3dyqA1 HIS 217 HD2 -0.07 0.08 -0.13 -0.04 6.97 6.81 3dyqA1 HIS 217 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 3dyqA1 MET 218 H -0.05 0.58 -0.23 -0.55 8.47 8.23 3dyqA1 MET 218 HA -0.37 0.01 0.42 -0.75 4.52 3.82 3dyqA1 MET 218 HB2 -0.06 0.22 0.15 -0.04 2.15 2.42 3dyqA1 MET 218 HB3 -0.29 -0.07 -0.01 -0.04 2.03 1.62 3dyqA1 MET 218 HG2 -2.12 -0.03 0.02 -0.04 2.63 0.46 3dyqA1 MET 218 HG3 -0.52 0.18 0.07 -0.04 2.56 2.24 3dyqA1 MET 218 HE3 -0.32 0.01 -0.14 -0.04 2.10 1.60 3dyqA1 TYR 219 H 0.24 0.50 -0.28 -0.55 8.29 8.20 3dyqA1 TYR 219 HA -0.01 0.01 0.32 -0.75 4.56 4.14 3dyqA1 TYR 219 HB2 -0.01 0.19 0.15 -0.04 3.06 3.35 3dyqA1 TYR 219 HB3 -0.09 -0.11 -0.03 -0.04 2.98 2.71 3dyqA1 TYR 219 HD2 0.01 0.10 -0.05 -0.04 7.15 7.18 3dyqA1 TYR 219 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 3dyqA1 HIS 220 H 0.13 0.50 -0.10 -0.55 8.41 8.40 3dyqA1 HIS 220 HA 0.07 -0.11 0.52 -0.75 4.63 4.35 3dyqA1 HIS 220 HB2 -0.00 0.15 0.20 -0.04 3.26 3.57 3dyqA1 HIS 220 HB3 0.04 -0.02 0.01 -0.04 3.20 3.19 3dyqA1 HIS 220 HD2 0.09 0.17 -0.13 -0.04 6.97 7.05 3dyqA1 HIS 220 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 3dyqA1 ASP 221 H -0.09 0.79 -0.02 -0.55 8.40 8.54 3dyqA1 ASP 221 HA 0.06 -0.01 0.21 -0.75 4.63 4.14 3dyqA1 ASP 221 HB2 -0.62 0.00 0.07 -0.04 2.71 2.13 3dyqA1 ASP 221 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 3dyqA1 LEU 222 H 0.07 0.52 -0.25 -0.55 8.37 8.16 3dyqA1 LEU 222 HA 0.14 0.12 0.55 -0.75 4.35 4.41 3dyqA1 LEU 222 HB2 -0.07 0.02 0.07 -0.04 1.64 1.63 3dyqA1 LEU 222 HB3 -0.07 -0.08 0.08 -0.04 1.64 1.53 3dyqA1 LEU 222 HG 0.26 0.05 0.04 -0.04 1.64 1.95 3dyqA1 LEU 222 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 3dyqA1 LEU 222 HD23 -0.36 -0.00 -0.01 -0.04 0.89 0.48 3dyqA1 GLY 223 H 0.07 0.47 -0.44 -0.55 8.43 7.98 3dyqA1 GLY 223 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 3dyqA1 GLY 223 HA3 0.04 0.13 0.51 -0.51 4.01 4.18 3dyqA1 LEU 224 H 0.03 0.28 -0.19 -0.55 8.37 7.95 3dyqA1 LEU 224 HA 0.26 0.05 0.36 -0.75 4.35 4.27 3dyqA1 LEU 224 HB2 0.04 0.10 0.11 -0.04 1.64 1.84 3dyqA1 LEU 224 HB3 0.16 -0.02 -0.04 -0.04 1.64 1.70 3dyqA1 LEU 224 HG -0.10 0.03 -0.11 -0.04 1.64 1.42 3dyqA1 LEU 224 HD13 -0.56 0.00 -0.10 -0.04 0.93 0.23 3dyqA1 LEU 224 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 3dyqA1 VAL 225 H 0.04 0.40 -0.08 -0.55 8.24 8.04 3dyqA1 VAL 225 HA 0.06 0.03 0.43 -0.75 4.13 3.89 3dyqA1 VAL 225 HB -0.05 -0.02 0.03 -0.04 2.12 2.04 3dyqA1 VAL 225 HG13 0.03 0.06 -0.14 -0.04 0.97 0.88 3dyqA1 VAL 225 HG23 -0.49 0.01 -0.19 -0.04 0.95 0.24 3dyqA1 ARG 226 H 0.05 0.08 -0.32 -0.55 8.46 7.72 3dyqA1 ARG 226 HA 0.03 0.05 0.39 -0.75 4.34 4.06 3dyqA1 ARG 226 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 3dyqA1 ARG 226 HB3 0.01 0.16 0.18 -0.04 1.80 2.11 3dyqA1 ARG 226 HG2 -0.02 0.02 -0.15 -0.04 1.67 1.48 3dyqA1 ARG 226 HG3 0.01 -0.03 0.03 -0.04 1.67 1.65 3dyqA1 ARG 226 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 3dyqA1 ARG 226 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 3dyqA1 ASP 227 H -0.04 0.62 -0.06 -0.55 8.40 8.36 3dyqA1 ASP 227 HA -0.18 0.07 0.11 -0.75 4.63 3.87 3dyqA1 ASP 227 HB2 -0.41 0.04 0.06 -0.04 2.71 2.35 3dyqA1 ASP 227 HB3 -0.58 -0.09 0.09 -0.04 2.70 2.08 3dyqA1 PHE 228 H 0.06 0.30 -0.45 -0.55 8.34 7.70 3dyqA1 PHE 228 HA 0.01 0.17 0.82 -0.75 4.62 4.87 3dyqA1 PHE 228 HB2 0.04 0.18 0.02 -0.04 3.15 3.35 3dyqA1 PHE 228 HB3 0.04 -0.04 0.06 -0.04 3.06 3.09 3dyqA1 PHE 228 HD2 -0.01 0.06 -0.01 -0.04 7.28 7.28 3dyqA1 PHE 228 HE2 -0.04 -0.02 -0.14 -0.04 7.38 7.13 3dyqA1 PHE 228 HZ -0.04 -0.23 -0.38 -0.04 7.32 6.63 3dyqA1 SER 229 H 0.04 0.30 -0.25 -0.55 8.46 8.00 3dyqA1 SER 229 HA 0.05 0.10 0.31 -0.75 4.49 4.19 3dyqA1 SER 229 HB2 0.06 0.12 -0.12 -0.04 3.95 3.98 3dyqA1 SER 229 HB3 0.04 -0.08 0.14 -0.04 3.93 3.98 3dyqA1 ILE 230 H 0.09 0.18 -0.17 -0.55 8.25 7.80 3dyqA1 ILE 230 HA 0.04 0.15 0.57 -0.75 4.18 4.18 3dyqA1 ILE 230 HB 0.01 -0.14 0.03 -0.04 1.89 1.75 3dyqA1 ILE 230 HG12 0.11 0.27 -0.05 -0.04 1.49 1.77 3dyqA1 ILE 230 HG13 0.17 0.03 -0.11 -0.04 1.21 1.25 3dyqA1 ILE 230 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.67 3dyqA1 ILE 230 HD13 0.12 -0.05 -0.21 -0.04 0.88 0.70 3dyqA1 ASN 231 H 0.01 0.18 0.14 -0.55 8.53 8.31 3dyqA1 ASN 231 HA 0.03 0.16 0.53 -0.75 4.76 4.73 3dyqA1 ASN 231 HB2 0.02 0.13 0.12 -0.04 2.88 3.11 3dyqA1 ASN 231 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 3dyqA1 ASN 231 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 3dyqA1 ASN 231 HD22 0.01 0.14 0.03 -0.04 7.74 7.88 3dyqA1 PRO 232 HA 0.07 0.08 0.35 -0.51 4.44 4.43 3dyqA1 PRO 232 HB2 0.10 -0.00 0.00 -0.04 2.28 2.33 3dyqA1 PRO 232 HB3 0.23 0.04 0.07 -0.04 2.02 2.31 3dyqA1 PRO 232 HG2 0.10 0.03 0.07 -0.04 2.03 2.19 3dyqA1 PRO 232 HG3 0.16 0.10 0.07 -0.04 2.03 2.31 3dyqA1 PRO 232 HD2 0.05 0.03 0.21 -0.04 3.68 3.93 3dyqA1 PRO 232 HD3 0.05 0.34 0.31 -0.04 3.65 4.31 3dyqA1 VAL 233 H 0.04 0.11 -0.25 -0.55 8.24 7.59 3dyqA1 VAL 233 HA 0.03 0.14 0.65 -0.75 4.13 4.20 3dyqA1 VAL 233 HB 0.02 0.01 0.06 -0.04 2.12 2.16 3dyqA1 VAL 233 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.89 3dyqA1 VAL 233 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 3dyqA1 THR 234 H 0.02 0.07 -0.16 -0.55 8.28 7.66 3dyqA1 THR 234 HA 0.04 0.18 0.47 -0.75 4.39 4.32 3dyqA1 THR 234 HB -0.01 0.10 -0.00 -0.04 4.32 4.37 3dyqA1 THR 234 HG23 -0.02 0.11 -0.52 -0.04 1.22 0.74 3dyqA1 LEU 235 H 0.02 0.51 -0.29 -0.55 8.37 8.07 3dyqA1 LEU 235 HA 0.05 0.01 0.28 -0.75 4.35 3.94 3dyqA1 LEU 235 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.53 3dyqA1 LEU 235 HB3 0.05 0.17 0.05 -0.04 1.64 1.87 3dyqA1 LEU 235 HG 0.06 -0.01 -0.24 -0.04 1.64 1.42 3dyqA1 LEU 235 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 3dyqA1 LEU 235 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 3dyqA1 ARG 236 H 0.07 0.30 -0.40 -0.55 8.46 7.88 3dyqA1 ARG 236 HA 0.07 0.02 0.44 -0.75 4.34 4.12 3dyqA1 ARG 236 HB2 0.03 0.14 0.16 -0.04 1.90 2.19 3dyqA1 ARG 236 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 3dyqA1 ARG 236 HG2 0.08 -0.05 0.01 -0.04 1.67 1.67 3dyqA1 ARG 236 HG3 0.06 0.17 0.11 -0.04 1.67 1.98 3dyqA1 ARG 236 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3dyqA1 ARG 236 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 3dyqA1 ARG 237 H 0.05 0.63 0.07 -0.55 8.46 8.66 3dyqA1 ARG 237 HA 0.02 -0.03 0.51 -0.75 4.34 4.09 3dyqA1 ARG 237 HB2 0.06 0.14 0.24 -0.04 1.90 2.30 3dyqA1 ARG 237 HB3 0.05 -0.04 -0.02 -0.04 1.80 1.75 3dyqA1 ARG 237 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.55 3dyqA1 ARG 237 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 3dyqA1 ARG 237 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3dyqA1 ARG 237 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 3dyqA1 TRP 238 H 0.24 0.90 -0.12 -0.55 7.97 8.45 3dyqA1 TRP 238 HA -0.03 -0.01 0.26 -0.75 4.62 4.09 3dyqA1 TRP 238 HB2 -0.11 0.14 0.14 -0.04 3.23 3.36 3dyqA1 TRP 238 HB3 -0.12 0.10 0.13 -0.04 3.23 3.30 3dyqA1 TRP 238 HD1 -0.13 0.03 -0.03 -0.04 7.22 7.05 3dyqA1 TRP 238 HE1 -0.18 0.02 -0.04 -0.04 10.20 9.96 3dyqA1 TRP 238 HE3 -0.26 0.17 0.04 -0.04 7.59 7.50 3dyqA1 TRP 238 HZ2 -0.10 0.04 -0.05 -0.04 7.44 7.28 3dyqA1 TRP 238 HZ3 -0.73 -0.02 -0.07 -0.04 7.13 6.28 3dyqA1 TRP 238 HH2 -0.08 -0.00 -0.07 -0.04 7.19 7.00 3dyqA1 LEU 239 H 0.06 0.53 -0.06 -0.55 8.37 8.35 3dyqA1 LEU 239 HA -0.78 0.01 0.43 -0.75 4.35 3.27 3dyqA1 LEU 239 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 3dyqA1 LEU 239 HB3 -0.13 -0.08 0.03 -0.04 1.64 1.42 3dyqA1 LEU 239 HG 0.05 0.16 0.09 -0.04 1.64 1.90 3dyqA1 LEU 239 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 3dyqA1 LEU 239 HD23 -0.40 -0.01 -0.03 -0.04 0.89 0.40 3dyqA1 PHE 240 H 0.09 0.62 -0.25 -0.55 8.34 8.25 3dyqA1 PHE 240 HA -0.14 -0.04 0.41 -0.75 4.62 4.10 3dyqA1 PHE 240 HB2 -0.08 0.02 0.12 -0.04 3.15 3.18 3dyqA1 PHE 240 HB3 -0.06 0.17 0.19 -0.04 3.06 3.32 3dyqA1 PHE 240 HD2 -0.07 0.02 -0.11 -0.04 7.28 7.07 3dyqA1 PHE 240 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 3dyqA1 PHE 240 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.23 3dyqA1 CYS 241 H 0.04 0.57 -0.17 -0.55 8.50 8.39 3dyqA1 CYS 241 HA -0.01 -0.01 0.40 -0.75 4.58 4.20 3dyqA1 CYS 241 HB2 0.09 -0.02 0.04 -0.04 2.97 3.04 3dyqA1 CYS 241 HB3 -0.03 0.15 0.14 -0.04 2.97 3.19 3dyqA1 VAL 242 H -0.37 0.68 -0.01 -0.55 8.24 7.99 3dyqA1 VAL 242 HA -0.15 0.02 0.47 -0.75 4.13 3.71 3dyqA1 VAL 242 HB -0.44 0.06 0.16 -0.04 2.12 1.87 3dyqA1 VAL 242 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.82 3dyqA1 VAL 242 HG23 -0.92 0.06 -0.01 -0.04 0.95 0.05 3dyqA1 HIS 243 H -0.23 0.67 -0.18 -0.55 8.41 8.12 3dyqA1 HIS 243 HA -0.46 -0.06 0.36 -0.75 4.63 3.72 3dyqA1 HIS 243 HB2 -1.01 -0.05 0.11 -0.04 3.26 2.27 3dyqA1 HIS 243 HB3 -0.63 0.22 0.21 -0.04 3.20 2.96 3dyqA1 HIS 243 HD2 -0.81 0.09 -0.07 -0.04 6.97 6.14 3dyqA1 HIS 243 HE1 -0.21 -0.06 0.00 -0.04 7.75 7.44 3dyqA1 ASP 244 H -0.32 0.38 -0.31 -0.55 8.40 7.60 3dyqA1 ASP 244 HA -0.49 -0.02 0.38 -0.75 4.63 3.74 3dyqA1 ASP 244 HB2 -0.30 0.01 0.13 -0.04 2.71 2.51 3dyqA1 ASP 244 HB3 -0.14 0.12 0.09 -0.04 2.70 2.72 3dyqA1 ASN 245 H -0.14 0.39 -0.40 -0.55 8.53 7.83 3dyqA1 ASN 245 HA -0.08 0.09 0.61 -0.75 4.76 4.63 3dyqA1 ASN 245 HB2 -0.10 0.11 0.14 -0.04 2.88 2.99 3dyqA1 ASN 245 HB3 -0.11 -0.13 0.12 -0.04 2.79 2.64 3dyqA1 ASN 245 HD21 -0.03 -0.10 -0.05 -0.04 7.03 6.80 3dyqA1 ASN 245 HD22 -0.07 0.45 0.02 -0.04 7.74 8.10 3dyqA1 TYR 246 H 0.01 0.39 -0.19 -0.55 8.29 7.94 3dyqA1 TYR 246 HA 0.01 -0.09 0.90 -0.75 4.56 4.63 3dyqA1 TYR 246 HB2 0.00 0.11 0.16 -0.04 3.06 3.29 3dyqA1 TYR 246 HB3 0.07 -0.12 0.02 -0.04 2.98 2.91 3dyqA1 TYR 246 HD2 0.03 0.12 -0.18 -0.04 7.15 7.09 3dyqA1 TYR 246 HE2 -0.07 0.02 -0.13 -0.04 6.85 6.63 3dyqA1 ARG 247 H 0.12 0.12 0.22 -0.55 8.46 8.37 3dyqA1 ARG 247 HA 0.04 0.25 0.94 -0.75 4.34 4.82 3dyqA1 ARG 247 HB2 0.12 0.11 0.05 -0.04 1.90 2.14 3dyqA1 ARG 247 HB3 0.08 -0.07 -0.00 -0.04 1.80 1.77 3dyqA1 ARG 247 HG2 0.04 0.07 -0.10 -0.04 1.67 1.63 3dyqA1 ARG 247 HG3 0.07 -0.04 -0.08 -0.04 1.67 1.57 3dyqA1 ARG 247 HD2 0.10 0.02 -0.06 -0.04 3.22 3.25 3dyqA1 ARG 247 HD3 0.06 -0.04 -0.04 -0.04 3.22 3.16 3dyqA1 ASN 248 H 0.05 0.18 0.08 -0.55 8.53 8.30 3dyqA1 ASN 248 HA 0.08 0.07 0.37 -0.75 4.76 4.53 3dyqA1 ASN 248 HB2 0.05 -0.00 0.20 -0.04 2.88 3.09 3dyqA1 ASN 248 HB3 0.05 0.01 0.15 -0.04 2.79 2.96 3dyqA1 ASN 248 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 3dyqA1 ASN 248 HD22 0.03 -0.01 0.05 -0.04 7.74 7.78 3dyqA1 ASN 249 H 0.12 0.53 -0.20 -0.55 8.53 8.43 3dyqA1 ASN 249 HA 0.08 0.18 0.69 -0.75 4.76 4.95 3dyqA1 ASN 249 HB2 0.14 0.11 -0.26 -0.04 2.88 2.83 3dyqA1 ASN 249 HB3 0.12 -0.19 0.03 -0.04 2.79 2.71 3dyqA1 ASN 249 HD21 0.24 0.48 -0.07 -0.04 7.03 7.64 3dyqA1 ASN 249 HD22 0.20 0.46 0.14 -0.04 7.74 8.50 3dyqA1 PRO 250 HA 0.06 0.10 0.44 -0.51 4.44 4.53 3dyqA1 PRO 250 HB2 0.05 0.11 0.09 -0.04 2.28 2.49 3dyqA1 PRO 250 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 3dyqA1 PRO 250 HG2 0.00 0.04 -0.01 -0.04 2.03 2.03 3dyqA1 PRO 250 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3dyqA1 PRO 250 HD2 0.05 0.01 0.22 -0.04 3.68 3.91 3dyqA1 PRO 250 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 3dyqA1 PHE 251 H 0.16 -0.03 -0.21 -0.55 8.34 7.69 3dyqA1 PHE 251 HA 0.19 0.25 0.93 -0.75 4.62 5.23 3dyqA1 PHE 251 HB2 -0.10 0.09 -0.39 -0.04 3.15 2.71 3dyqA1 PHE 251 HB3 -0.28 -0.10 0.05 -0.04 3.06 2.69 3dyqA1 PHE 251 HD2 -0.72 -0.00 -0.16 -0.04 7.28 6.35 3dyqA1 PHE 251 HE2 -0.39 0.03 -0.03 -0.04 7.38 6.94 3dyqA1 PHE 251 HZ -0.29 0.05 0.01 -0.04 7.32 7.04 3dyqA1 HIS 252 H 0.11 0.03 0.01 -0.55 8.41 8.01 3dyqA1 HIS 252 HA -0.12 0.14 0.60 -0.75 4.63 4.50 3dyqA1 HIS 252 HB2 -0.25 -0.07 0.19 -0.04 3.26 3.09 3dyqA1 HIS 252 HB3 -0.41 0.09 0.19 -0.04 3.20 3.03 3dyqA1 HIS 252 HD2 -0.16 0.10 -0.00 -0.04 6.97 6.86 3dyqA1 HIS 252 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 3dyqA1 ASN 253 H 0.07 0.39 0.19 -0.55 8.53 8.63 3dyqA1 ASN 253 HA 0.24 0.35 0.88 -0.75 4.76 5.48 3dyqA1 ASN 253 HB2 0.14 -0.15 0.16 -0.04 2.88 2.99 3dyqA1 ASN 253 HB3 0.13 0.19 -0.09 -0.04 2.79 2.98 3dyqA1 ASN 253 HD21 0.12 0.05 -0.14 -0.04 7.03 7.02 3dyqA1 ASN 253 HD22 0.10 0.60 -0.34 -0.04 7.74 8.07 3dyqA1 PHE 254 H 0.21 0.26 0.12 -0.55 8.34 8.38 3dyqA1 PHE 254 HA -0.64 0.13 0.33 -0.75 4.62 3.69 3dyqA1 PHE 254 HB2 -0.04 0.16 0.15 -0.04 3.15 3.37 3dyqA1 PHE 254 HB3 0.02 -0.03 0.12 -0.04 3.06 3.13 3dyqA1 PHE 254 HD2 -0.20 0.02 -0.04 -0.04 7.28 7.02 3dyqA1 PHE 254 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.15 3dyqA1 PHE 254 HZ -0.11 -0.00 -0.12 -0.04 7.32 7.04 3dyqA1 ARG 255 H 0.06 0.12 -0.13 -0.55 8.46 7.95 3dyqA1 ARG 255 HA -0.22 0.09 0.46 -0.75 4.34 3.92 3dyqA1 ARG 255 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 3dyqA1 ARG 255 HB3 0.16 0.04 0.03 -0.04 1.80 1.99 3dyqA1 ARG 255 HG2 0.05 -0.04 -0.04 -0.04 1.67 1.61 3dyqA1 ARG 255 HG3 -0.05 0.04 0.08 -0.04 1.67 1.70 3dyqA1 ARG 255 HD2 -0.89 -0.02 -0.03 -0.04 3.22 2.23 3dyqA1 ARG 255 HD3 -0.80 0.10 -0.03 -0.04 3.22 2.45 3dyqA1 HIS 256 H 0.08 0.12 -0.23 -0.55 8.41 7.83 3dyqA1 HIS 256 HA -0.72 0.04 0.40 -0.75 4.63 3.60 3dyqA1 HIS 256 HB2 -0.68 0.13 0.22 -0.04 3.26 2.90 3dyqA1 HIS 256 HB3 -0.24 0.04 0.28 -0.04 3.20 3.24 3dyqA1 HIS 256 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.82 3dyqA1 HIS 256 HE1 -0.05 0.35 0.13 -0.04 7.75 8.13 3dyqA1 CYS 257 H -0.35 0.35 -0.23 -0.55 8.50 7.73 3dyqA1 CYS 257 HA -0.31 0.06 0.38 -0.75 4.58 3.96 3dyqA1 CYS 257 HB2 -0.33 0.04 0.08 -0.04 2.97 2.72 3dyqA1 CYS 257 HB3 -0.90 -0.00 0.12 -0.04 2.97 2.15 3dyqA1 PHE 258 H -0.46 0.49 -0.15 -0.55 8.34 7.66 3dyqA1 PHE 258 HA -0.34 -0.01 0.43 -0.75 4.62 3.94 3dyqA1 PHE 258 HB2 -0.70 -0.03 0.09 -0.04 3.15 2.47 3dyqA1 PHE 258 HB3 -0.40 0.14 0.22 -0.04 3.06 2.97 3dyqA1 PHE 258 HD2 -0.13 0.04 -0.02 -0.04 7.28 7.12 3dyqA1 PHE 258 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.31 3dyqA1 PHE 258 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.00 3dyqA1 CYS 259 H -0.29 0.57 -0.09 -0.55 8.50 8.15 3dyqA1 CYS 259 HA -0.39 -0.02 0.39 -0.75 4.58 3.81 3dyqA1 CYS 259 HB2 -0.56 0.18 0.17 -0.04 2.97 2.71 3dyqA1 CYS 259 HB3 -0.39 -0.03 -0.05 -0.04 2.97 2.46 3dyqA1 VAL 260 H -0.48 0.59 -0.15 -0.55 8.24 7.65 3dyqA1 VAL 260 HA -0.28 0.10 0.34 -0.75 4.13 3.54 3dyqA1 VAL 260 HB -0.28 0.16 0.15 -0.04 2.12 2.10 3dyqA1 VAL 260 HG13 -0.38 -0.05 -0.14 -0.04 0.97 0.36 3dyqA1 VAL 260 HG23 -0.60 0.07 0.01 -0.04 0.95 0.39 3dyqA1 ALA 261 H -0.28 0.62 -0.17 -0.55 8.40 8.02 3dyqA1 ALA 261 HA -0.13 -0.01 0.22 -0.75 4.34 3.67 3dyqA1 ALA 261 HB3 -0.12 0.01 0.03 -0.04 1.41 1.28 3dyqA1 GLN 262 H -0.48 0.67 -0.14 -0.55 8.47 7.97 3dyqA1 GLN 262 HA -0.22 -0.00 0.40 -0.75 4.36 3.78 3dyqA1 GLN 262 HB2 -1.11 0.00 0.08 -0.04 2.15 1.08 3dyqA1 GLN 262 HB3 -0.52 0.07 0.07 -0.04 2.02 1.60 3dyqA1 GLN 262 HG2 -0.27 0.04 0.10 -0.04 2.40 2.22 3dyqA1 GLN 262 HG3 -0.59 -0.10 -0.02 -0.04 2.39 1.64 3dyqA1 GLN 262 HE21 0.04 0.22 -0.17 -0.04 6.97 7.02 3dyqA1 GLN 262 HE22 -0.04 0.43 0.02 -0.04 7.69 8.06 3dyqA1 MET 263 H -0.22 0.63 -0.22 -0.55 8.47 8.11 3dyqA1 MET 263 HA -0.08 0.03 0.54 -0.75 4.52 4.26 3dyqA1 MET 263 HB2 -0.12 0.04 0.11 -0.04 2.15 2.13 3dyqA1 MET 263 HB3 -0.13 0.12 0.17 -0.04 2.03 2.15 3dyqA1 MET 263 HG2 -0.03 0.04 -0.00 -0.04 2.63 2.60 3dyqA1 MET 263 HG3 -0.04 -0.07 -0.11 -0.04 2.56 2.30 3dyqA1 MET 263 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.01 3dyqA1 MET 264 H -0.14 0.50 -0.21 -0.55 8.47 8.07 3dyqA1 MET 264 HA -0.13 0.00 0.38 -0.75 4.52 4.02 3dyqA1 MET 264 HB2 -0.14 0.07 0.05 -0.04 2.15 2.09 3dyqA1 MET 264 HB3 -0.11 0.16 0.13 -0.04 2.03 2.16 3dyqA1 MET 264 HG2 -0.13 0.02 -0.25 -0.04 2.63 2.22 3dyqA1 MET 264 HG3 -0.16 -0.05 -0.27 -0.04 2.56 2.03 3dyqA1 MET 264 HE3 -0.14 0.03 -0.22 -0.04 2.10 1.73 3dyqA1 TYR 265 H -0.01 0.63 -0.08 -0.55 8.29 8.28 3dyqA1 TYR 265 HA -0.24 -0.05 0.44 -0.75 4.56 3.96 3dyqA1 TYR 265 HB2 -0.11 0.03 0.13 -0.04 3.06 3.06 3dyqA1 TYR 265 HB3 -0.10 0.23 0.16 -0.04 2.98 3.23 3dyqA1 TYR 265 HD2 -0.04 0.16 0.01 -0.04 7.15 7.24 3dyqA1 TYR 265 HE2 0.17 -0.02 -0.17 -0.04 6.85 6.79 3dyqA1 SER 266 H -0.00 0.53 -0.35 -0.55 8.46 8.09 3dyqA1 SER 266 HA 0.06 0.18 0.25 -0.75 4.49 4.22 3dyqA1 SER 266 HB2 -0.03 0.12 0.10 -0.04 3.95 4.10 3dyqA1 SER 266 HB3 0.01 -0.12 -0.05 -0.04 3.93 3.73 3dyqA1 MET 267 H -0.12 0.56 -0.26 -0.55 8.47 8.11 3dyqA1 MET 267 HA -0.11 -0.04 0.38 -0.75 4.52 3.99 3dyqA1 MET 267 HB2 -0.17 0.15 0.13 -0.04 2.15 2.22 3dyqA1 MET 267 HB3 -0.18 -0.10 -0.02 -0.04 2.03 1.69 3dyqA1 MET 267 HG2 -0.07 0.33 0.07 -0.04 2.63 2.92 3dyqA1 MET 267 HG3 -0.08 -0.04 -0.07 -0.04 2.56 2.32 3dyqA1 MET 267 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.96 3dyqA1 VAL 268 H -0.34 0.60 -0.24 -0.55 8.24 7.71 3dyqA1 VAL 268 HA -0.35 -0.08 0.37 -0.75 4.13 3.32 3dyqA1 VAL 268 HB -0.90 0.24 0.17 -0.04 2.12 1.58 3dyqA1 VAL 268 HG13 -0.88 -0.04 -0.11 -0.04 0.97 -0.11 3dyqA1 VAL 268 HG23 -0.34 0.04 -0.01 -0.04 0.95 0.60 3dyqA1 TRP 269 H -0.55 0.47 -0.18 -0.55 7.97 7.17 3dyqA1 TRP 269 HA -0.12 -0.02 0.52 -0.75 4.62 4.24 3dyqA1 TRP 269 HB2 -0.17 0.21 0.22 -0.04 3.23 3.45 3dyqA1 TRP 269 HB3 -0.13 -0.07 0.06 -0.04 3.23 3.06 3dyqA1 TRP 269 HD1 -0.53 0.14 0.03 -0.04 7.22 6.82 3dyqA1 TRP 269 HE1 -1.65 -0.03 -0.04 -0.04 10.20 8.44 3dyqA1 TRP 269 HE3 -0.10 -0.02 0.02 -0.04 7.59 7.46 3dyqA1 TRP 269 HZ2 -0.08 -0.01 -0.11 -0.04 7.44 7.20 3dyqA1 TRP 269 HZ3 -0.05 -0.03 -0.02 -0.04 7.13 6.98 3dyqA1 TRP 269 HH2 -0.04 0.06 -0.03 -0.04 7.19 7.13 3dyqA1 LEU 270 H 0.02 0.81 0.13 -0.55 8.37 8.78 3dyqA1 LEU 270 HA 0.05 -0.01 0.30 -0.75 4.35 3.93 3dyqA1 LEU 270 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 3dyqA1 LEU 270 HB3 -0.05 0.03 0.12 -0.04 1.64 1.71 3dyqA1 LEU 270 HG -0.01 -0.02 -0.35 -0.04 1.64 1.22 3dyqA1 LEU 270 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 3dyqA1 LEU 270 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3dyqA1 CYS 271 H -0.15 0.63 -0.29 -0.55 8.50 8.14 3dyqA1 CYS 271 HA -0.06 0.09 0.61 -0.75 4.58 4.46 3dyqA1 CYS 271 HB2 -0.50 0.11 -0.00 -0.04 2.97 2.54 3dyqA1 CYS 271 HB3 -1.24 -0.04 0.08 -0.04 2.97 1.74 3dyqA1 SER 272 H -0.02 0.46 -0.45 -0.55 8.46 7.91 3dyqA1 SER 272 HA 0.01 0.03 0.43 -0.75 4.49 4.21 3dyqA1 SER 272 HB2 0.05 0.11 -0.08 -0.04 3.95 3.99 3dyqA1 SER 272 HB3 0.04 -0.12 0.20 -0.04 3.93 4.00 3dyqA1 LEU 273 H -0.17 0.59 -0.00 -0.55 8.37 8.24 3dyqA1 LEU 273 HA 0.08 0.13 0.36 -0.75 4.35 4.17 3dyqA1 LEU 273 HB2 -0.18 -0.02 0.09 -0.04 1.64 1.49 3dyqA1 LEU 273 HB3 0.15 -0.08 0.04 -0.04 1.64 1.71 3dyqA1 LEU 273 HG -0.26 0.17 -0.14 -0.04 1.64 1.37 3dyqA1 LEU 273 HD13 -0.25 -0.02 -0.15 -0.04 0.93 0.46 3dyqA1 LEU 273 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 3dyqA1 GLN 274 H -0.10 0.15 -0.31 -0.55 8.47 7.66 3dyqA1 GLN 274 HA 0.01 0.13 0.43 -0.75 4.36 4.18 3dyqA1 GLN 274 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 3dyqA1 GLN 274 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 3dyqA1 GLN 274 HG2 -0.10 -0.00 -0.04 -0.04 2.40 2.22 3dyqA1 GLN 274 HG3 -0.28 -0.06 -0.04 -0.04 2.39 1.97 3dyqA1 GLN 274 HE21 -0.04 0.13 0.11 -0.04 6.97 7.13 3dyqA1 GLN 274 HE22 -0.10 -0.08 0.03 -0.04 7.69 7.50 3dyqA1 GLU 275 H -0.00 0.45 -0.33 -0.55 8.60 8.18 3dyqA1 GLU 275 HA -0.01 0.06 0.58 -0.75 4.29 4.16 3dyqA1 GLU 275 HB2 -0.02 0.24 0.15 -0.04 2.09 2.41 3dyqA1 GLU 275 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 3dyqA1 GLU 275 HG2 0.00 -0.04 0.02 -0.04 2.34 2.29 3dyqA1 GLU 275 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 3dyqA1 LYS 276 H -0.01 0.30 -0.27 -0.55 8.42 7.89 3dyqA1 LYS 276 HA -0.22 0.09 0.43 -0.75 4.32 3.86 3dyqA1 LYS 276 HB2 -0.10 0.08 0.11 -0.04 1.87 1.92 3dyqA1 LYS 276 HB3 -0.39 -0.08 -0.02 -0.04 1.79 1.26 3dyqA1 LYS 276 HG2 -0.03 0.15 -0.00 -0.04 1.46 1.54 3dyqA1 LYS 276 HG3 -0.04 -0.00 -0.02 -0.04 1.46 1.35 3dyqA1 LYS 276 HD2 -0.67 -0.04 -0.04 -0.04 1.69 0.90 3dyqA1 LYS 276 HD3 -0.24 -0.00 -0.32 -0.04 1.68 1.07 3dyqA1 LYS 276 HE2 -0.20 0.03 -0.02 -0.04 2.99 2.76 3dyqA1 LYS 276 HE3 -0.72 0.02 -0.01 -0.04 2.99 2.24 3dyqA1 PHE 277 H 0.11 0.43 0.14 -0.55 8.34 8.47 3dyqA1 PHE 277 HA 0.05 0.08 0.80 -0.75 4.62 4.79 3dyqA1 PHE 277 HB2 -0.03 0.13 0.03 -0.04 3.15 3.24 3dyqA1 PHE 277 HB3 -0.00 -0.08 -0.04 -0.04 3.06 2.90 3dyqA1 PHE 277 HD2 0.03 -0.00 0.02 -0.04 7.28 7.28 3dyqA1 PHE 277 HE2 0.11 0.02 -0.04 -0.04 7.38 7.43 3dyqA1 PHE 277 HZ 0.15 -0.03 -0.11 -0.04 7.32 7.29 3dyqA1 SER 278 H 0.17 0.07 0.14 -0.55 8.46 8.30 3dyqA1 SER 278 HA 0.06 0.24 0.63 -0.75 4.49 4.66 3dyqA1 SER 278 HB2 0.07 -0.03 0.15 -0.04 3.95 4.09 3dyqA1 SER 278 HB3 0.07 0.14 0.13 -0.04 3.93 4.23 3dyqA1 GLN 279 H 0.06 0.20 0.16 -0.55 8.47 8.34 3dyqA1 GLN 279 HA 0.08 0.15 0.31 -0.75 4.36 4.14 3dyqA1 GLN 279 HB2 0.00 -0.03 0.14 -0.04 2.15 2.22 3dyqA1 GLN 279 HB3 0.17 0.04 -0.00 -0.04 2.02 2.18 3dyqA1 GLN 279 HG2 0.00 0.00 0.07 -0.04 2.40 2.43 3dyqA1 GLN 279 HG3 -0.06 0.04 0.04 -0.04 2.39 2.37 3dyqA1 GLN 279 HE21 0.02 0.63 0.13 -0.04 6.97 7.70 3dyqA1 GLN 279 HE22 -0.01 -0.04 -0.09 -0.04 7.69 7.51 3dyqA1 THR 280 H 0.21 0.07 -0.12 -0.55 8.28 7.90 3dyqA1 THR 280 HA 0.03 0.11 0.38 -0.75 4.39 4.16 3dyqA1 THR 280 HB 0.08 -0.05 0.05 -0.04 4.32 4.37 3dyqA1 THR 280 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 3dyqA1 ASP 281 H 0.07 0.05 -0.33 -0.55 8.40 7.64 3dyqA1 ASP 281 HA -0.04 0.03 0.28 -0.75 4.63 4.15 3dyqA1 ASP 281 HB2 0.17 0.11 0.08 -0.04 2.71 3.04 3dyqA1 ASP 281 HB3 -0.06 0.05 -0.06 -0.04 2.70 2.59 3dyqA1 ILE 282 H -0.01 0.48 -0.23 -0.55 8.25 7.93 3dyqA1 ILE 282 HA -0.20 0.04 0.44 -0.75 4.18 3.70 3dyqA1 ILE 282 HB -0.04 0.06 0.06 -0.04 1.89 1.93 3dyqA1 ILE 282 HG12 -0.01 0.14 -0.15 -0.04 1.49 1.43 3dyqA1 ILE 282 HG13 -0.08 0.02 -0.12 -0.04 1.21 0.99 3dyqA1 ILE 282 HG23 -0.18 -0.00 -0.13 -0.04 0.93 0.57 3dyqA1 ILE 282 HD13 -0.18 -0.01 -0.16 -0.04 0.88 0.49 3dyqA1 LEU 283 H -0.07 0.74 -0.09 -0.55 8.37 8.41 3dyqA1 LEU 283 HA -0.17 -0.01 0.40 -0.75 4.35 3.81 3dyqA1 LEU 283 HB2 -0.36 0.03 0.07 -0.04 1.64 1.35 3dyqA1 LEU 283 HB3 -0.36 0.15 0.17 -0.04 1.64 1.56 3dyqA1 LEU 283 HG -0.26 -0.03 -0.17 -0.04 1.64 1.14 3dyqA1 LEU 283 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3dyqA1 LEU 283 HD23 -1.28 -0.00 -0.07 -0.04 0.89 -0.51 3dyqA1 ILE 284 H -0.13 0.51 -0.21 -0.55 8.25 7.87 3dyqA1 ILE 284 HA -0.07 -0.00 0.25 -0.75 4.18 3.60 3dyqA1 ILE 284 HB -0.10 0.12 0.12 -0.04 1.89 1.99 3dyqA1 ILE 284 HG12 -0.11 0.03 0.06 -0.04 1.49 1.43 3dyqA1 ILE 284 HG13 -0.15 0.09 0.01 -0.04 1.21 1.12 3dyqA1 ILE 284 HG23 -0.05 -0.02 -0.29 -0.04 0.93 0.54 3dyqA1 ILE 284 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.60 3dyqA1 LEU 285 H -0.15 0.61 -0.13 -0.55 8.37 8.16 3dyqA1 LEU 285 HA -0.11 0.01 0.32 -0.75 4.35 3.81 3dyqA1 LEU 285 HB2 -0.22 0.08 0.13 -0.04 1.64 1.59 3dyqA1 LEU 285 HB3 -0.20 -0.02 -0.06 -0.04 1.64 1.32 3dyqA1 LEU 285 HG -0.25 -0.01 0.03 -0.04 1.64 1.37 3dyqA1 LEU 285 HD13 -0.61 -0.01 -0.13 -0.04 0.93 0.14 3dyqA1 LEU 285 HD23 -0.24 -0.02 0.00 -0.04 0.89 0.60 3dyqA1 MET 286 H -0.12 0.58 -0.25 -0.55 8.47 8.14 3dyqA1 MET 286 HA -0.06 0.03 0.28 -0.75 4.52 4.02 3dyqA1 MET 286 HB2 -0.23 0.08 0.12 -0.04 2.15 2.08 3dyqA1 MET 286 HB3 -0.17 -0.06 -0.02 -0.04 2.03 1.74 3dyqA1 MET 286 HG2 -0.19 0.08 -0.01 -0.04 2.63 2.47 3dyqA1 MET 286 HG3 -0.28 -0.04 -0.07 -0.04 2.56 2.12 3dyqA1 MET 286 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.98 3dyqA1 THR 287 H 0.06 0.74 -0.06 -0.55 8.28 8.47 3dyqA1 THR 287 HA 0.40 0.00 0.23 -0.75 4.39 4.27 3dyqA1 THR 287 HB 0.15 0.03 0.00 -0.04 4.32 4.47 3dyqA1 THR 287 HG23 0.22 -0.02 -0.06 -0.04 1.22 1.32 3dyqA1 ALA 288 H 0.06 0.67 -0.20 -0.55 8.40 8.38 3dyqA1 ALA 288 HA 0.11 -0.01 0.40 -0.75 4.34 4.08 3dyqA1 ALA 288 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 3dyqA1 ALA 289 H 0.03 0.50 -0.32 -0.55 8.40 8.07 3dyqA1 ALA 289 HA -0.01 -0.01 0.19 -0.75 4.34 3.74 3dyqA1 ALA 289 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 3dyqA1 ILE 290 H 0.14 0.49 -0.16 -0.55 8.25 8.17 3dyqA1 ILE 290 HA 0.04 0.02 0.30 -0.75 4.18 3.78 3dyqA1 ILE 290 HB 0.26 0.09 0.11 -0.04 1.89 2.31 3dyqA1 ILE 290 HG12 0.06 -0.06 -0.02 -0.04 1.49 1.43 3dyqA1 ILE 290 HG13 0.12 0.05 0.03 -0.04 1.21 1.37 3dyqA1 ILE 290 HG23 -0.14 -0.03 -0.11 -0.04 0.93 0.62 3dyqA1 ILE 290 HD13 0.40 -0.02 -0.08 -0.04 0.88 1.13 3dyqA1 CYS 291 H 0.17 0.46 -0.33 -0.55 8.50 8.25 3dyqA1 CYS 291 HA 0.14 0.08 0.54 -0.75 4.58 4.59 3dyqA1 CYS 291 HB2 0.11 0.09 0.02 -0.04 2.97 3.15 3dyqA1 CYS 291 HB3 0.06 -0.07 0.10 -0.04 2.97 3.03 3dyqA1 HIS 292 H 0.26 0.41 -0.28 -0.55 8.41 8.25 3dyqA1 HIS 292 HA 0.09 -0.00 0.07 -0.75 4.63 4.03 3dyqA1 HIS 292 HB2 0.08 -0.07 0.08 -0.04 3.26 3.30 3dyqA1 HIS 292 HB3 0.05 0.25 0.07 -0.04 3.20 3.52 3dyqA1 HIS 292 HD2 0.15 -0.06 -0.13 -0.04 6.97 6.88 3dyqA1 HIS 292 HE1 -0.37 -0.03 -0.08 -0.04 7.75 7.22 3dyqA1 ASP 293 H -0.27 0.15 -0.45 -0.55 8.40 7.28 3dyqA1 ASP 293 HA -1.27 0.18 0.88 -0.75 4.63 3.66 3dyqA1 ASP 293 HB2 -0.18 0.03 -0.05 -0.04 2.71 2.47 3dyqA1 ASP 293 HB3 -0.03 -0.09 0.12 -0.04 2.70 2.66 3dyqA1 LEU 294 H -0.31 0.49 -0.06 -0.55 8.37 7.95 3dyqA1 LEU 294 HA -1.12 -0.01 0.36 -0.75 4.35 2.83 3dyqA1 LEU 294 HB2 -0.12 0.13 0.21 -0.04 1.64 1.82 3dyqA1 LEU 294 HB3 -0.19 -0.00 -0.04 -0.04 1.64 1.36 3dyqA1 LEU 294 HG -0.24 -0.02 0.06 -0.04 1.64 1.40 3dyqA1 LEU 294 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 3dyqA1 LEU 294 HD23 -0.29 -0.02 -0.07 -0.04 0.89 0.48 3dyqA1 ASP 295 H -0.36 0.30 0.34 -0.55 8.40 8.13 3dyqA1 ASP 295 HA 0.01 0.05 0.40 -0.75 4.63 4.34 3dyqA1 ASP 295 HB2 0.00 0.02 -0.09 -0.04 2.71 2.60 3dyqA1 ASP 295 HB3 0.23 0.04 -0.05 -0.04 2.70 2.88 3dyqA1 HIS 296 H 0.11 0.25 -0.13 -0.55 8.41 8.10 3dyqA1 HIS 296 HA 0.25 0.07 0.58 -0.75 4.63 4.77 3dyqA1 HIS 296 HB2 -0.00 0.26 0.11 -0.04 3.26 3.59 3dyqA1 HIS 296 HB3 0.12 0.04 0.18 -0.04 3.20 3.51 3dyqA1 HIS 296 HD2 -0.02 0.09 0.02 -0.04 6.97 7.01 3dyqA1 HIS 296 HE1 -0.10 -0.07 -0.18 -0.04 7.75 7.36 3dyqA1 PRO 297 HA 0.15 0.19 0.55 -0.51 4.44 4.82 3dyqA1 PRO 297 HB2 0.19 -0.02 0.04 -0.04 2.28 2.44 3dyqA1 PRO 297 HB3 0.06 0.07 0.11 -0.04 2.02 2.23 3dyqA1 PRO 297 HG2 0.01 0.00 0.10 -0.04 2.03 2.11 3dyqA1 PRO 297 HG3 -0.03 0.00 0.10 -0.04 2.03 2.05 3dyqA1 PRO 297 HD2 -0.50 0.00 0.26 -0.04 3.68 3.40 3dyqA1 PRO 297 HD3 -0.05 0.30 0.31 -0.04 3.65 4.17 3dyqA1 GLY 298 H 0.70 0.08 -0.24 -0.55 8.43 8.42 3dyqA1 GLY 298 HA2 0.27 -0.07 0.27 -0.51 4.01 3.97 3dyqA1 GLY 298 HA3 0.05 0.15 0.42 -0.51 4.01 4.12 3dyqA1 TYR 299 H 0.25 0.17 -0.24 -0.55 8.29 7.92 3dyqA1 TYR 299 HA 0.07 0.13 0.48 -0.75 4.56 4.49 3dyqA1 TYR 299 HB2 -0.02 -0.01 -0.00 -0.04 3.06 2.98 3dyqA1 TYR 299 HB3 -0.15 -0.07 0.09 -0.04 2.98 2.81 3dyqA1 TYR 299 HD2 -0.20 -0.06 -0.13 -0.04 7.15 6.72 3dyqA1 TYR 299 HE2 -0.09 0.08 -0.12 -0.04 6.85 6.68 3dyqA1 ASN 300 H 0.19 0.12 0.09 -0.55 8.53 8.38 3dyqA1 ASN 300 HA 0.09 0.21 0.26 -0.75 4.76 4.57 3dyqA1 ASN 300 HB2 0.13 -0.07 0.21 -0.04 2.88 3.10 3dyqA1 ASN 300 HB3 0.16 0.13 0.08 -0.04 2.79 3.12 3dyqA1 ASN 300 HD21 0.03 0.06 0.01 -0.04 7.03 7.09 3dyqA1 ASN 300 HD22 0.09 0.10 0.04 -0.04 7.74 7.93 3dyqA1 ASN 301 H 0.08 0.19 0.20 -0.55 8.53 8.45 3dyqA1 ASN 301 HA 0.03 0.09 0.37 -0.75 4.76 4.50 3dyqA1 ASN 301 HB2 0.06 0.00 0.19 -0.04 2.88 3.08 3dyqA1 ASN 301 HB3 0.03 0.12 0.05 -0.04 2.79 2.95 3dyqA1 ASN 301 HD21 0.02 -0.00 0.07 -0.04 7.03 7.08 3dyqA1 ASN 301 HD22 0.05 0.04 0.10 -0.04 7.74 7.89 3dyqA1 THR 302 H 0.08 0.05 -0.08 -0.55 8.28 7.78 3dyqA1 THR 302 HA 0.03 0.14 0.48 -0.75 4.39 4.28 3dyqA1 THR 302 HB 0.07 -0.05 0.03 -0.04 4.32 4.33 3dyqA1 THR 302 HG23 0.03 0.05 -0.08 -0.04 1.22 1.18 3dyqA1 TYR 303 H 0.19 0.01 -0.33 -0.55 8.29 7.60 3dyqA1 TYR 303 HA 0.01 0.16 0.47 -0.75 4.56 4.44 3dyqA1 TYR 303 HB2 0.09 -0.05 0.04 -0.04 3.06 3.11 3dyqA1 TYR 303 HB3 0.10 0.09 -0.06 -0.04 2.98 3.07 3dyqA1 TYR 303 HD2 -0.01 0.00 -0.15 -0.04 7.15 6.94 3dyqA1 TYR 303 HE2 -0.13 0.03 -0.10 -0.04 6.85 6.61 3dyqA1 GLN 304 H 0.09 0.39 -0.20 -0.55 8.47 8.20 3dyqA1 GLN 304 HA -0.08 0.01 0.28 -0.75 4.36 3.81 3dyqA1 GLN 304 HB2 0.00 0.11 0.16 -0.04 2.15 2.38 3dyqA1 GLN 304 HB3 -0.01 -0.16 0.00 -0.04 2.02 1.81 3dyqA1 GLN 304 HG2 0.08 0.32 -0.06 -0.04 2.40 2.70 3dyqA1 GLN 304 HG3 0.00 -0.09 -0.07 -0.04 2.39 2.19 3dyqA1 GLN 304 HE21 0.14 -0.00 -0.04 -0.04 6.97 7.03 3dyqA1 GLN 304 HE22 0.16 0.29 -0.08 -0.04 7.69 8.01 3dyqA1 ILE 305 H -0.04 0.57 -0.14 -0.55 8.25 8.09 3dyqA1 ILE 305 HA -0.05 -0.02 0.24 -0.75 4.18 3.60 3dyqA1 ILE 305 HB -0.02 0.01 0.17 -0.04 1.89 2.00 3dyqA1 ILE 305 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.44 3dyqA1 ILE 305 HG13 -0.00 0.04 0.12 -0.04 1.21 1.32 3dyqA1 ILE 305 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.82 3dyqA1 ILE 305 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 3dyqA1 ASN 306 H -0.11 0.52 -0.02 -0.55 8.53 8.37 3dyqA1 ASN 306 HA -0.08 0.05 0.44 -0.75 4.76 4.42 3dyqA1 ASN 306 HB2 -0.12 0.06 0.16 -0.04 2.88 2.94 3dyqA1 ASN 306 HB3 -0.08 0.01 0.08 -0.04 2.79 2.76 3dyqA1 ASN 306 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.89 3dyqA1 ASN 306 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.70 3dyqA1 ALA 307 H -0.42 0.57 -0.17 -0.55 8.40 7.83 3dyqA1 ALA 307 HA -0.22 0.13 0.54 -0.75 4.34 4.04 3dyqA1 ALA 307 HB3 -0.69 -0.04 0.04 -0.04 1.41 0.68 3dyqA1 ARG 308 H -0.15 0.28 -0.54 -0.55 8.46 7.50 3dyqA1 ARG 308 HA -0.07 -0.03 0.32 -0.75 4.34 3.80 3dyqA1 ARG 308 HB2 -0.06 0.11 0.03 -0.04 1.90 1.93 3dyqA1 ARG 308 HB3 -0.05 -0.09 0.15 -0.04 1.80 1.77 3dyqA1 ARG 308 HG2 -0.05 0.02 0.04 -0.04 1.67 1.63 3dyqA1 ARG 308 HG3 -0.07 0.15 -0.25 -0.04 1.67 1.46 3dyqA1 ARG 308 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3dyqA1 ARG 308 HD3 -0.03 -0.07 -0.00 -0.04 3.22 3.07 3dyqA1 THR 309 H -0.11 0.41 -0.02 -0.55 8.28 8.01 3dyqA1 THR 309 HA -0.05 0.20 0.34 -0.75 4.39 4.12 3dyqA1 THR 309 HB -0.02 -0.08 0.13 -0.04 4.32 4.30 3dyqA1 THR 309 HG23 -0.06 0.07 -0.04 -0.04 1.22 1.15 3dyqA1 GLU 310 H -0.04 0.19 0.17 -0.55 8.60 8.37 3dyqA1 GLU 310 HA -0.05 0.15 0.36 -0.75 4.29 4.00 3dyqA1 GLU 310 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 3dyqA1 GLU 310 HB3 -0.05 0.05 0.03 -0.04 1.99 1.99 3dyqA1 GLU 310 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 3dyqA1 GLU 310 HG3 -0.03 0.00 0.11 -0.04 2.34 2.38 3dyqA1 LEU 311 H -0.05 0.08 -0.15 -0.55 8.37 7.70 3dyqA1 LEU 311 HA -0.05 0.15 0.43 -0.75 4.35 4.13 3dyqA1 LEU 311 HB2 -0.04 -0.06 0.01 -0.04 1.64 1.51 3dyqA1 LEU 311 HB3 0.03 -0.02 -0.22 -0.04 1.64 1.40 3dyqA1 LEU 311 HG -0.16 0.00 -0.00 -0.04 1.64 1.44 3dyqA1 LEU 311 HD13 -0.24 0.01 -0.06 -0.04 0.93 0.61 3dyqA1 LEU 311 HD23 -0.05 0.04 -0.02 -0.04 0.89 0.81 3dyqA1 ALA 312 H -0.02 0.09 -0.33 -0.55 8.40 7.59 3dyqA1 ALA 312 HA 0.03 -0.05 0.31 -0.75 4.34 3.88 3dyqA1 ALA 312 HB3 -0.03 0.01 -0.17 -0.04 1.41 1.18 3dyqA1 VAL 313 H -0.04 0.52 -0.34 -0.55 8.24 7.83 3dyqA1 VAL 313 HA -0.03 0.03 0.30 -0.75 4.13 3.68 3dyqA1 VAL 313 HB -0.05 0.06 0.09 -0.04 2.12 2.18 3dyqA1 VAL 313 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3dyqA1 VAL 313 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.82 3dyqA1 ARG 314 H -0.10 0.49 -0.11 -0.55 8.46 8.19 3dyqA1 ARG 314 HA -0.17 0.01 0.34 -0.75 4.34 3.77 3dyqA1 ARG 314 HB2 -0.23 -0.03 0.10 -0.04 1.90 1.70 3dyqA1 ARG 314 HB3 -0.31 -0.00 0.22 -0.04 1.80 1.66 3dyqA1 ARG 314 HG2 -1.90 0.01 -0.24 -0.04 1.67 -0.50 3dyqA1 ARG 314 HG3 -0.58 -0.00 -0.04 -0.04 1.67 1.00 3dyqA1 ARG 314 HD2 -0.42 -0.02 -0.05 -0.04 3.22 2.69 3dyqA1 ARG 314 HD3 -0.31 -0.01 -0.04 -0.04 3.22 2.82 3dyqA1 TYR 315 H -0.02 0.37 -0.37 -0.55 8.29 7.73 3dyqA1 TYR 315 HA 0.00 0.18 0.65 -0.75 4.56 4.64 3dyqA1 TYR 315 HB2 -0.01 -0.03 0.03 -0.04 3.06 3.00 3dyqA1 TYR 315 HB3 -0.00 0.09 0.10 -0.04 2.98 3.12 3dyqA1 TYR 315 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.08 3dyqA1 TYR 315 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 3dyqA1 ASN 316 H 0.02 0.35 -0.31 -0.55 8.53 8.04 3dyqA1 ASN 316 HA 0.01 0.05 0.30 -0.75 4.76 4.37 3dyqA1 ASN 316 HB2 0.05 0.11 -0.15 -0.04 2.88 2.85 3dyqA1 ASN 316 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 3dyqA1 ASN 316 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 3dyqA1 ASN 316 HD22 0.05 -0.01 -0.20 -0.04 7.74 7.54 3dyqA1 ASP 317 H 0.05 0.36 -0.21 -0.55 8.40 8.05 3dyqA1 ASP 317 HA 0.02 -0.11 0.24 -0.75 4.63 4.03 3dyqA1 ASP 317 HB2 0.01 0.29 -0.02 -0.04 2.71 2.95 3dyqA1 ASP 317 HB3 0.01 -0.09 0.18 -0.04 2.70 2.76 3dyqA1 ILE 318 H 0.06 0.55 -0.61 -0.55 8.25 7.71 3dyqA1 ILE 318 HA 0.02 0.07 0.85 -0.75 4.18 4.37 3dyqA1 ILE 318 HB 0.05 0.13 0.13 -0.04 1.89 2.15 3dyqA1 ILE 318 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.35 3dyqA1 ILE 318 HG13 0.03 0.20 -0.16 -0.04 1.21 1.24 3dyqA1 ILE 318 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 3dyqA1 ILE 318 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.86 3dyqA1 SER 319 H 0.01 0.18 0.09 -0.55 8.46 8.19 3dyqA1 SER 319 HA -0.01 -0.08 0.36 -0.75 4.49 4.01 3dyqA1 SER 319 HB2 -0.04 0.15 -0.10 -0.04 3.95 3.92 3dyqA1 SER 319 HB3 -0.03 -0.10 0.21 -0.04 3.93 3.97 3dyqA1 PRO 320 HA -0.09 0.24 0.30 -0.51 4.44 4.39 3dyqA1 PRO 320 HB2 0.01 -0.07 -0.12 -0.04 2.28 2.06 3dyqA1 PRO 320 HB3 0.13 0.14 -0.30 -0.04 2.02 1.96 3dyqA1 PRO 320 HG2 0.02 0.01 -0.10 -0.04 2.03 1.92 3dyqA1 PRO 320 HG3 0.06 0.07 -0.28 -0.04 2.03 1.84 3dyqA1 PRO 320 HD2 0.00 -0.04 0.04 -0.04 3.68 3.63 3dyqA1 PRO 320 HD3 0.01 0.15 -0.49 -0.04 3.65 3.28 3dyqA1 LEU 321 H -0.08 0.04 -0.13 -0.55 8.37 7.65 3dyqA1 LEU 321 HA -0.24 0.13 0.40 -0.75 4.35 3.88 3dyqA1 LEU 321 HB2 -0.09 -0.11 0.09 -0.04 1.64 1.49 3dyqA1 LEU 321 HB3 -0.25 0.13 -0.00 -0.04 1.64 1.47 3dyqA1 LEU 321 HG -0.10 -0.10 -0.03 -0.04 1.64 1.37 3dyqA1 LEU 321 HD13 -0.30 0.06 0.03 -0.04 0.93 0.69 3dyqA1 LEU 321 HD23 -0.22 0.04 0.05 -0.04 0.89 0.72 3dyqA1 GLU 322 H -0.13 -0.01 -0.32 -0.55 8.60 7.59 3dyqA1 GLU 322 HA -0.06 0.16 0.21 -0.75 4.29 3.84 3dyqA1 GLU 322 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3dyqA1 GLU 322 HB3 0.05 0.12 -0.09 -0.04 1.99 2.03 3dyqA1 GLU 322 HG2 0.13 0.08 -0.01 -0.04 2.34 2.50 3dyqA1 GLU 322 HG3 0.24 0.11 -0.04 -0.04 2.34 2.61 3dyqA1 ASN 323 H -0.26 0.61 -0.07 -0.55 8.53 8.27 3dyqA1 ASN 323 HA -0.19 0.02 0.56 -0.75 4.76 4.40 3dyqA1 ASN 323 HB2 -0.93 0.11 0.15 -0.04 2.88 2.18 3dyqA1 ASN 323 HB3 -1.36 -0.05 -0.05 -0.04 2.79 1.29 3dyqA1 ASN 323 HD21 -0.10 -0.12 -0.05 -0.04 7.03 6.72 3dyqA1 ASN 323 HD22 -0.24 0.35 0.01 -0.04 7.74 7.81 3dyqA1 HIS 324 H -0.24 0.45 -0.31 -0.55 8.41 7.77 3dyqA1 HIS 324 HA 0.06 -0.00 0.45 -0.75 4.63 4.38 3dyqA1 HIS 324 HB2 0.07 -0.02 0.11 -0.04 3.26 3.38 3dyqA1 HIS 324 HB3 -0.22 0.12 0.23 -0.04 3.20 3.28 3dyqA1 HIS 324 HD2 0.03 0.16 -0.11 -0.04 6.97 7.01 3dyqA1 HIS 324 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 3dyqA1 HIS 325 H -0.38 0.66 0.05 -0.55 8.41 8.19 3dyqA1 HIS 325 HA -0.12 0.16 0.31 -0.75 4.63 4.23 3dyqA1 HIS 325 HB2 0.02 0.07 0.03 -0.04 3.26 3.34 3dyqA1 HIS 325 HB3 -0.02 -0.03 -0.13 -0.04 3.20 2.98 3dyqA1 HIS 325 HD2 0.09 0.04 0.01 -0.04 6.97 7.07 3dyqA1 HIS 325 HE1 0.03 -0.15 -0.10 -0.04 7.75 7.49 3dyqA1 CYS 326 H 0.04 0.35 -0.57 -0.55 8.50 7.77 3dyqA1 CYS 326 HA 0.15 0.03 0.29 -0.75 4.58 4.30 3dyqA1 CYS 326 HB2 0.09 0.16 0.10 -0.04 2.97 3.28 3dyqA1 CYS 326 HB3 0.05 0.09 0.14 -0.04 2.97 3.21 3dyqA1 ALA 327 H 0.04 0.65 -0.01 -0.55 8.40 8.53 3dyqA1 ALA 327 HA 0.16 -0.04 0.43 -0.75 4.34 4.14 3dyqA1 ALA 327 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 3dyqA1 VAL 328 H -0.11 0.76 -0.25 -0.55 8.24 8.08 3dyqA1 VAL 328 HA -0.04 -0.04 0.34 -0.75 4.13 3.64 3dyqA1 VAL 328 HB -0.16 0.16 0.06 -0.04 2.12 2.14 3dyqA1 VAL 328 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.71 3dyqA1 VAL 328 HG23 -0.41 0.02 -0.06 -0.04 0.95 0.46 3dyqA1 ALA 329 H 0.01 0.66 -0.13 -0.55 8.40 8.39 3dyqA1 ALA 329 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 3dyqA1 ALA 329 HB3 -0.08 0.08 0.10 -0.04 1.41 1.46 3dyqA1 PHE 330 H 0.22 0.44 -0.28 -0.55 8.34 8.17 3dyqA1 PHE 330 HA 0.13 0.02 0.37 -0.75 4.62 4.39 3dyqA1 PHE 330 HB2 0.09 0.09 0.09 -0.04 3.15 3.37 3dyqA1 PHE 330 HB3 0.14 -0.04 0.01 -0.04 3.06 3.13 3dyqA1 PHE 330 HD2 0.19 0.14 -0.04 -0.04 7.28 7.53 3dyqA1 PHE 330 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.21 3dyqA1 PHE 330 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 3dyqA1 GLN 331 H 0.13 0.57 -0.11 -0.55 8.47 8.51 3dyqA1 GLN 331 HA 0.10 0.00 0.47 -0.75 4.36 4.18 3dyqA1 GLN 331 HB2 0.05 0.14 0.16 -0.04 2.15 2.46 3dyqA1 GLN 331 HB3 0.05 -0.07 -0.01 -0.04 2.02 1.95 3dyqA1 GLN 331 HG2 0.07 -0.07 0.00 -0.04 2.40 2.36 3dyqA1 GLN 331 HG3 0.10 0.09 0.04 -0.04 2.39 2.57 3dyqA1 GLN 331 HE21 0.07 -0.03 -0.09 -0.04 6.97 6.87 3dyqA1 GLN 331 HE22 0.07 -0.02 -0.07 -0.04 7.69 7.63 3dyqA1 ILE 332 H 0.05 0.64 -0.16 -0.55 8.25 8.22 3dyqA1 ILE 332 HA 0.06 -0.01 0.43 -0.75 4.18 3.90 3dyqA1 ILE 332 HB 0.07 0.16 0.13 -0.04 1.89 2.22 3dyqA1 ILE 332 HG12 0.00 -0.06 -0.05 -0.04 1.49 1.34 3dyqA1 ILE 332 HG13 0.01 0.06 0.01 -0.04 1.21 1.25 3dyqA1 ILE 332 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 3dyqA1 ILE 332 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.64 3dyqA1 LEU 333 H 0.04 0.56 -0.08 -0.55 8.37 8.33 3dyqA1 LEU 333 HA -0.02 0.03 0.18 -0.75 4.35 3.78 3dyqA1 LEU 333 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 3dyqA1 LEU 333 HB3 -0.01 -0.12 0.00 -0.04 1.64 1.47 3dyqA1 LEU 333 HG -0.08 0.07 0.02 -0.04 1.64 1.61 3dyqA1 LEU 333 HD13 -0.45 -0.01 -0.12 -0.04 0.93 0.32 3dyqA1 LEU 333 HD23 -1.04 -0.02 0.02 -0.04 0.89 -0.18 3dyqA1 ALA 334 H 0.09 0.30 -0.75 -0.55 8.40 7.49 3dyqA1 ALA 334 HA 0.05 0.01 0.51 -0.75 4.34 4.16 3dyqA1 ALA 334 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 3dyqA1 GLU 335 H 0.05 0.46 -0.20 -0.55 8.60 8.36 3dyqA1 GLU 335 HA 0.03 0.08 0.67 -0.75 4.29 4.31 3dyqA1 GLU 335 HB2 0.05 0.10 0.15 -0.04 2.09 2.36 3dyqA1 GLU 335 HB3 0.03 -0.15 0.02 -0.04 1.99 1.86 3dyqA1 GLU 335 HG2 0.04 0.24 0.12 -0.04 2.34 2.70 3dyqA1 GLU 335 HG3 0.04 -0.06 0.03 -0.04 2.34 2.31 3dyqA1 PRO 336 HA -0.00 0.14 0.17 -0.51 4.44 4.24 3dyqA1 PRO 336 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 3dyqA1 PRO 336 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 3dyqA1 PRO 336 HG2 0.01 -0.05 0.09 -0.04 2.03 2.03 3dyqA1 PRO 336 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 3dyqA1 PRO 336 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 3dyqA1 PRO 336 HD3 0.01 0.27 0.29 -0.04 3.65 4.18 3dyqA1 GLU 337 H 0.02 0.13 -0.22 -0.55 8.60 7.98 3dyqA1 GLU 337 HA 0.01 0.10 0.50 -0.75 4.29 4.15 3dyqA1 GLU 337 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 3dyqA1 GLU 337 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3dyqA1 GLU 337 HG2 0.04 0.05 -0.37 -0.04 2.34 2.01 3dyqA1 GLU 337 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 3dyqA1 CYS 338 H 0.03 0.53 -0.45 -0.55 8.50 8.07 3dyqA1 CYS 338 HA 0.11 0.12 0.87 -0.75 4.58 4.92 3dyqA1 CYS 338 HB2 0.11 0.35 -0.03 -0.04 2.97 3.36 3dyqA1 CYS 338 HB3 0.31 -0.10 0.05 -0.04 2.97 3.19 3dyqA1 ASN 339 H -0.02 0.33 -0.28 -0.55 8.53 8.01 3dyqA1 ASN 339 HA -0.20 0.12 0.42 -0.75 4.76 4.35 3dyqA1 ASN 339 HB2 -0.03 0.34 -0.02 -0.04 2.88 3.13 3dyqA1 ASN 339 HB3 -0.03 0.01 0.21 -0.04 2.79 2.94 3dyqA1 ASN 339 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.81 3dyqA1 ASN 339 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.70 3dyqA1 ILE 340 H -0.63 0.44 0.24 -0.55 8.25 7.74 3dyqA1 ILE 340 HA -0.20 0.00 0.21 -0.75 4.18 3.44 3dyqA1 ILE 340 HB -0.40 -0.03 0.03 -0.04 1.89 1.45 3dyqA1 ILE 340 HG12 -1.58 0.07 0.08 -0.04 1.49 0.02 3dyqA1 ILE 340 HG13 -1.38 0.00 -0.19 -0.04 1.21 -0.40 3dyqA1 ILE 340 HG23 -0.48 0.04 -0.15 -0.04 0.93 0.30 3dyqA1 ILE 340 HD13 -1.89 0.00 -0.06 -0.04 0.88 -1.11 3dyqA1 PHE 341 H -0.28 0.10 -0.50 -0.55 8.34 7.11 3dyqA1 PHE 341 HA -0.03 0.23 0.76 -0.75 4.62 4.82 3dyqA1 PHE 341 HB2 0.19 0.06 -0.04 -0.04 3.15 3.32 3dyqA1 PHE 341 HB3 0.19 -0.02 0.11 -0.04 3.06 3.29 3dyqA1 PHE 341 HD2 0.06 0.08 -0.22 -0.04 7.28 7.16 3dyqA1 PHE 341 HE2 -0.21 0.02 -0.13 -0.04 7.38 7.02 3dyqA1 PHE 341 HZ -0.22 0.02 -0.12 -0.04 7.32 6.96 3dyqA1 SER 342 H 0.03 0.51 -0.23 -0.55 8.46 8.22 3dyqA1 SER 342 HA 0.03 0.04 0.17 -0.75 4.49 3.98 3dyqA1 SER 342 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 3dyqA1 SER 342 HB3 -0.01 0.09 0.18 -0.04 3.93 4.15 3dyqA1 ASN 343 H 0.09 0.13 -0.44 -0.55 8.53 7.76 3dyqA1 ASN 343 HA 0.05 0.14 0.86 -0.75 4.76 5.05 3dyqA1 ASN 343 HB2 0.07 0.27 0.05 -0.04 2.88 3.23 3dyqA1 ASN 343 HB3 0.05 -0.08 0.14 -0.04 2.79 2.86 3dyqA1 ASN 343 HD21 0.03 -0.16 0.02 -0.04 7.03 6.87 3dyqA1 ASN 343 HD22 0.04 0.69 0.18 -0.04 7.74 8.61 3dyqA1 ILE 344 H 0.13 0.58 -0.13 -0.55 8.25 8.28 3dyqA1 ILE 344 HA 0.12 0.14 0.80 -0.75 4.18 4.48 3dyqA1 ILE 344 HB 0.13 0.09 0.11 -0.04 1.89 2.18 3dyqA1 ILE 344 HG12 0.32 -0.04 0.01 -0.04 1.49 1.74 3dyqA1 ILE 344 HG13 0.20 0.11 -0.11 -0.04 1.21 1.37 3dyqA1 ILE 344 HG23 0.06 0.00 -0.09 -0.04 0.93 0.87 3dyqA1 ILE 344 HD13 -0.10 -0.04 -0.01 -0.04 0.88 0.69 3dyqA1 PRO 345 HA 0.05 0.20 0.46 -0.51 4.44 4.64 3dyqA1 PRO 345 HB2 0.04 -0.22 0.01 -0.04 2.28 2.08 3dyqA1 PRO 345 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 3dyqA1 PRO 345 HG2 0.04 -0.00 0.10 -0.04 2.03 2.13 3dyqA1 PRO 345 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 3dyqA1 PRO 345 HD2 0.08 -0.02 0.21 -0.04 3.68 3.92 3dyqA1 PRO 345 HD3 0.07 0.32 0.27 -0.04 3.65 4.27 3dyqA1 PRO 346 HA 0.12 0.11 0.35 -0.51 4.44 4.51 3dyqA1 PRO 346 HB2 0.04 -0.01 0.06 -0.04 2.28 2.33 3dyqA1 PRO 346 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 3dyqA1 PRO 346 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3dyqA1 PRO 346 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 3dyqA1 PRO 346 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 3dyqA1 PRO 346 HD3 0.03 0.22 0.24 -0.04 3.65 4.09 3dyqA1 ASP 347 H 0.05 0.14 -0.18 -0.55 8.40 7.86 3dyqA1 ASP 347 HA 0.04 0.08 0.45 -0.75 4.63 4.44 3dyqA1 ASP 347 HB2 0.03 -0.01 0.07 -0.04 2.71 2.75 3dyqA1 ASP 347 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 3dyqA1 GLY 348 H 0.05 0.18 -0.21 -0.55 8.43 7.91 3dyqA1 GLY 348 HA2 -0.00 0.01 0.46 -0.51 4.01 3.97 3dyqA1 GLY 348 HA3 0.03 0.10 0.28 -0.51 4.01 3.91 3dyqA1 PHE 349 H 0.15 0.54 -0.22 -0.55 8.34 8.26 3dyqA1 PHE 349 HA -0.15 0.01 0.29 -0.75 4.62 4.01 3dyqA1 PHE 349 HB2 0.01 0.14 -0.04 -0.04 3.15 3.22 3dyqA1 PHE 349 HB3 0.00 0.06 0.11 -0.04 3.06 3.19 3dyqA1 PHE 349 HD2 0.09 0.01 -0.13 -0.04 7.28 7.22 3dyqA1 PHE 349 HE2 0.23 -0.00 -0.10 -0.04 7.38 7.47 3dyqA1 PHE 349 HZ 0.32 0.03 -0.09 -0.04 7.32 7.55 3dyqA1 LYS 350 H 0.13 0.72 -0.08 -0.55 8.42 8.64 3dyqA1 LYS 350 HA -0.08 0.00 0.38 -0.75 4.32 3.86 3dyqA1 LYS 350 HB2 0.03 0.11 0.16 -0.04 1.87 2.13 3dyqA1 LYS 350 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 3dyqA1 LYS 350 HG2 0.11 -0.03 0.02 -0.04 1.46 1.52 3dyqA1 LYS 350 HG3 0.15 0.11 0.04 -0.04 1.46 1.72 3dyqA1 LYS 350 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3dyqA1 LYS 350 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 3dyqA1 LYS 350 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3dyqA1 LYS 350 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 3dyqA1 GLN 351 H -0.07 0.48 -0.30 -0.55 8.47 8.04 3dyqA1 GLN 351 HA -0.06 -0.00 0.41 -0.75 4.36 3.95 3dyqA1 GLN 351 HB2 -0.03 0.11 0.14 -0.04 2.15 2.32 3dyqA1 GLN 351 HB3 -0.07 0.09 0.16 -0.04 2.02 2.15 3dyqA1 GLN 351 HG2 -0.04 -0.04 -0.10 -0.04 2.40 2.18 3dyqA1 GLN 351 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 3dyqA1 GLN 351 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3dyqA1 GLN 351 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 3dyqA1 ILE 352 H -0.24 0.68 -0.06 -0.55 8.25 8.08 3dyqA1 ILE 352 HA -0.19 -0.02 0.36 -0.75 4.18 3.57 3dyqA1 ILE 352 HB -0.56 0.16 0.14 -0.04 1.89 1.59 3dyqA1 ILE 352 HG12 -0.47 -0.05 -0.02 -0.04 1.49 0.91 3dyqA1 ILE 352 HG13 -0.29 -0.06 0.02 -0.04 1.21 0.84 3dyqA1 ILE 352 HG23 -0.59 -0.02 -0.20 -0.04 0.93 0.08 3dyqA1 ILE 352 HD13 -0.63 -0.00 -0.17 -0.04 0.88 0.03 3dyqA1 ARG 353 H -0.40 0.74 -0.10 -0.55 8.46 8.14 3dyqA1 ARG 353 HA 0.05 0.01 0.29 -0.75 4.34 3.94 3dyqA1 ARG 353 HB2 -0.80 0.03 0.04 -0.04 1.90 1.13 3dyqA1 ARG 353 HB3 -0.37 0.06 0.14 -0.04 1.80 1.58 3dyqA1 ARG 353 HG2 -0.39 -0.01 -0.24 -0.04 1.67 0.99 3dyqA1 ARG 353 HG3 -1.20 -0.03 -0.03 -0.04 1.67 0.36 3dyqA1 ARG 353 HD2 -0.38 0.01 -0.06 -0.04 3.22 2.75 3dyqA1 ARG 353 HD3 -0.15 -0.01 -0.06 -0.04 3.22 2.96 3dyqA1 GLN 354 H -0.15 0.57 -0.16 -0.55 8.47 8.19 3dyqA1 GLN 354 HA -0.08 -0.00 0.34 -0.75 4.36 3.86 3dyqA1 GLN 354 HB2 -0.07 -0.00 0.11 -0.04 2.15 2.15 3dyqA1 GLN 354 HB3 -0.06 0.13 0.17 -0.04 2.02 2.21 3dyqA1 GLN 354 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.28 3dyqA1 GLN 354 HG3 -0.03 -0.00 -0.25 -0.04 2.39 2.07 3dyqA1 GLN 354 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 3dyqA1 GLN 354 HE22 -0.02 -0.08 0.06 -0.04 7.69 7.62 3dyqA1 GLY 355 H -0.07 0.53 -0.19 -0.55 8.43 8.17 3dyqA1 GLY 355 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 3dyqA1 GLY 355 HA3 -0.04 0.04 0.30 -0.51 4.01 3.81 3dyqA1 MET 356 H 0.02 0.68 -0.19 -0.55 8.47 8.43 3dyqA1 MET 356 HA 0.05 0.00 0.27 -0.75 4.52 4.09 3dyqA1 MET 356 HB2 0.31 0.12 0.09 -0.04 2.15 2.62 3dyqA1 MET 356 HB3 0.18 -0.04 -0.04 -0.04 2.03 2.09 3dyqA1 MET 356 HG2 0.06 -0.01 0.00 -0.04 2.63 2.64 3dyqA1 MET 356 HG3 0.03 0.18 0.04 -0.04 2.56 2.78 3dyqA1 MET 356 HE3 -0.03 0.01 -0.19 -0.04 2.10 1.85 3dyqA1 ILE 357 H 0.05 0.63 -0.13 -0.55 8.25 8.24 3dyqA1 ILE 357 HA 0.09 -0.01 0.38 -0.75 4.18 3.89 3dyqA1 ILE 357 HB -0.03 0.11 0.16 -0.04 1.89 2.09 3dyqA1 ILE 357 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 3dyqA1 ILE 357 HG13 -0.03 0.10 0.03 -0.04 1.21 1.28 3dyqA1 ILE 357 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3dyqA1 ILE 357 HD13 -0.23 -0.03 -0.12 -0.04 0.88 0.46 3dyqA1 THR 358 H 0.01 0.60 -0.14 -0.55 8.28 8.20 3dyqA1 THR 358 HA 0.01 -0.03 0.19 -0.75 4.39 3.80 3dyqA1 THR 358 HB 0.00 0.14 0.10 -0.04 4.32 4.52 3dyqA1 THR 358 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.03 3dyqA1 LEU 359 H 0.02 0.51 -0.27 -0.55 8.37 8.08 3dyqA1 LEU 359 HA 0.00 0.01 0.30 -0.75 4.35 3.90 3dyqA1 LEU 359 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 3dyqA1 LEU 359 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 3dyqA1 LEU 359 HG -0.02 0.16 -0.06 -0.04 1.64 1.67 3dyqA1 LEU 359 HD13 -0.07 0.00 -0.16 -0.04 0.93 0.66 3dyqA1 LEU 359 HD23 -0.03 -0.04 -0.23 -0.04 0.89 0.56 3dyqA1 ILE 360 H 0.07 0.74 0.06 -0.55 8.25 8.57 3dyqA1 ILE 360 HA 0.13 0.02 0.36 -0.75 4.18 3.94 3dyqA1 ILE 360 HB 0.12 0.05 0.12 -0.04 1.89 2.14 3dyqA1 ILE 360 HG12 0.17 0.01 -0.05 -0.04 1.49 1.57 3dyqA1 ILE 360 HG13 0.12 -0.05 0.09 -0.04 1.21 1.32 3dyqA1 ILE 360 HG23 0.18 -0.02 -0.08 -0.04 0.93 0.97 3dyqA1 ILE 360 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.84 3dyqA1 LEU 361 H 0.05 0.68 -0.18 -0.55 8.37 8.37 3dyqA1 LEU 361 HA 0.04 -0.07 0.36 -0.75 4.35 3.93 3dyqA1 LEU 361 HB2 0.02 0.17 0.02 -0.04 1.64 1.81 3dyqA1 LEU 361 HB3 0.01 -0.12 -0.02 -0.04 1.64 1.47 3dyqA1 LEU 361 HG 0.02 0.13 0.01 -0.04 1.64 1.76 3dyqA1 LEU 361 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3dyqA1 LEU 361 HD23 -0.04 -0.04 -0.15 -0.04 0.89 0.63 3dyqA1 ALA 362 H 0.04 0.45 -0.45 -0.55 8.40 7.90 3dyqA1 ALA 362 HA 0.03 -0.04 0.42 -0.75 4.34 3.99 3dyqA1 ALA 362 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 3dyqA1 THR 363 H 0.08 0.48 -0.51 -0.55 8.28 7.78 3dyqA1 THR 363 HA 0.07 0.08 0.25 -0.75 4.39 4.04 3dyqA1 THR 363 HB 0.16 -0.10 0.08 -0.04 4.32 4.42 3dyqA1 THR 363 HG23 0.05 0.05 -0.06 -0.04 1.22 1.22 3dyqA1 ASP 364 H 0.08 0.41 -0.39 -0.55 8.40 7.96 3dyqA1 ASP 364 HA 0.11 -0.05 0.60 -0.75 4.63 4.53 3dyqA1 ASP 364 HB2 0.06 0.03 0.17 -0.04 2.71 2.93 3dyqA1 ASP 364 HB3 0.05 0.18 0.19 -0.04 2.70 3.09 3dyqA1 MET 365 H 0.11 0.15 0.26 -0.55 8.47 8.45 3dyqA1 MET 365 HA 0.12 0.18 0.25 -0.75 4.52 4.31 3dyqA1 MET 365 HB2 0.10 -0.08 0.15 -0.04 2.15 2.27 3dyqA1 MET 365 HB3 0.06 -0.01 0.07 -0.04 2.03 2.11 3dyqA1 MET 365 HG2 0.12 0.18 0.10 -0.04 2.63 2.98 3dyqA1 MET 365 HG3 0.11 -0.02 0.06 -0.04 2.56 2.67 3dyqA1 MET 365 HE3 -0.18 -0.02 0.05 -0.04 2.10 1.90 3dyqA1 ALA 366 H 0.08 0.02 -0.31 -0.55 8.40 7.63 3dyqA1 ALA 366 HA 0.06 0.06 0.48 -0.75 4.34 4.19 3dyqA1 ALA 366 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 3dyqA1 ARG 367 H 0.07 0.62 -0.34 -0.55 8.46 8.26 3dyqA1 ARG 367 HA 0.04 0.10 0.54 -0.75 4.34 4.27 3dyqA1 ARG 367 HB2 0.04 0.26 0.05 -0.04 1.90 2.21 3dyqA1 ARG 367 HB3 0.02 -0.08 0.13 -0.04 1.80 1.84 3dyqA1 ARG 367 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.56 3dyqA1 ARG 367 HG3 0.04 -0.12 -0.05 -0.04 1.67 1.50 3dyqA1 ARG 367 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.14 3dyqA1 ARG 367 HD3 0.03 0.17 0.03 -0.04 3.22 3.41 3dyqA1 HIS 368 H 0.15 0.52 -0.34 -0.55 8.41 8.20 3dyqA1 HIS 368 HA 0.01 0.10 0.25 -0.75 4.63 4.24 3dyqA1 HIS 368 HB2 0.03 0.02 0.16 -0.04 3.26 3.43 3dyqA1 HIS 368 HB3 0.02 -0.01 0.18 -0.04 3.20 3.34 3dyqA1 HIS 368 HD2 0.00 -0.02 -0.07 -0.04 6.97 6.83 3dyqA1 HIS 368 HE1 -0.07 0.04 -0.02 -0.04 7.75 7.66 3dyqA1 ALA 369 H 0.09 0.18 -0.09 -0.55 8.40 8.03 3dyqA1 ALA 369 HA -0.09 0.09 0.27 -0.75 4.34 3.85 3dyqA1 ALA 369 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3dyqA1 GLU 370 H -0.00 0.11 -0.28 -0.55 8.60 7.89 3dyqA1 GLU 370 HA -0.01 0.02 0.42 -0.75 4.29 3.98 3dyqA1 GLU 370 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 3dyqA1 GLU 370 HB3 0.01 0.12 0.14 -0.04 1.99 2.21 3dyqA1 GLU 370 HG2 -0.00 -0.03 -0.17 -0.04 2.34 2.10 3dyqA1 GLU 370 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29 3dyqA1 ILE 371 H -0.04 0.68 -0.05 -0.55 8.25 8.28 3dyqA1 ILE 371 HA -0.01 -0.01 0.39 -0.75 4.18 3.80 3dyqA1 ILE 371 HB -0.07 0.10 0.13 -0.04 1.89 2.01 3dyqA1 ILE 371 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.38 3dyqA1 ILE 371 HG13 -0.00 0.08 0.07 -0.04 1.21 1.31 3dyqA1 ILE 371 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3dyqA1 ILE 371 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 3dyqA1 MET 372 H -0.18 0.68 -0.00 -0.55 8.47 8.42 3dyqA1 MET 372 HA -0.02 0.01 0.38 -0.75 4.52 4.14 3dyqA1 MET 372 HB2 -0.21 0.08 0.14 -0.04 2.15 2.11 3dyqA1 MET 372 HB3 -0.09 -0.03 -0.02 -0.04 2.03 1.84 3dyqA1 MET 372 HG2 -0.72 0.08 0.06 -0.04 2.63 2.01 3dyqA1 MET 372 HG3 -0.54 -0.02 -0.02 -0.04 2.56 1.94 3dyqA1 MET 372 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 3dyqA1 ASP 373 H -0.04 0.52 -0.26 -0.55 8.40 8.08 3dyqA1 ASP 373 HA -0.01 0.01 0.50 -0.75 4.63 4.38 3dyqA1 ASP 373 HB2 -0.01 0.12 0.20 -0.04 2.71 2.98 3dyqA1 ASP 373 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.57 3dyqA1 SER 374 H 0.01 0.56 -0.03 -0.55 8.46 8.45 3dyqA1 SER 374 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 3dyqA1 SER 374 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 3dyqA1 SER 374 HB3 0.02 -0.07 0.06 -0.04 3.93 3.89 3dyqA1 PHE 375 H 0.14 0.64 -0.19 -0.55 8.34 8.37 3dyqA1 PHE 375 HA -0.03 -0.03 0.34 -0.75 4.62 4.15 3dyqA1 PHE 375 HB2 -0.05 0.06 0.07 -0.04 3.15 3.19 3dyqA1 PHE 375 HB3 -0.06 0.13 0.14 -0.04 3.06 3.22 3dyqA1 PHE 375 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.14 3dyqA1 PHE 375 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.07 3dyqA1 PHE 375 HZ -0.29 0.02 -0.10 -0.04 7.32 6.91 3dyqA1 LYS 376 H 0.01 0.63 -0.06 -0.55 8.42 8.44 3dyqA1 LYS 376 HA -0.28 -0.01 0.30 -0.75 4.32 3.57 3dyqA1 LYS 376 HB2 -0.04 0.08 0.16 -0.04 1.87 2.03 3dyqA1 LYS 376 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.65 3dyqA1 LYS 376 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.33 3dyqA1 LYS 376 HG3 0.00 0.32 0.11 -0.04 1.46 1.85 3dyqA1 LYS 376 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3dyqA1 LYS 376 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3dyqA1 LYS 376 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3dyqA1 LYS 376 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 3dyqA1 GLU 377 H -0.06 0.53 -0.30 -0.55 8.60 8.21 3dyqA1 GLU 377 HA -0.07 -0.00 0.42 -0.75 4.29 3.89 3dyqA1 GLU 377 HB2 -0.04 0.15 0.15 -0.04 2.09 2.31 3dyqA1 GLU 377 HB3 -0.07 0.08 0.11 -0.04 1.99 2.07 3dyqA1 GLU 377 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.17 3dyqA1 GLU 377 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 3dyqA1 LYS 378 H -0.14 0.50 -0.07 -0.55 8.42 8.16 3dyqA1 LYS 378 HA -0.28 0.01 0.42 -0.75 4.32 3.72 3dyqA1 LYS 378 HB2 -0.13 0.15 0.13 -0.04 1.87 1.98 3dyqA1 LYS 378 HB3 -0.84 -0.15 0.07 -0.04 1.79 0.83 3dyqA1 LYS 378 HG2 -0.09 0.36 0.11 -0.04 1.46 1.80 3dyqA1 LYS 378 HG3 -0.27 -0.10 -0.01 -0.04 1.46 1.03 3dyqA1 LYS 378 HD2 -0.46 -0.05 -0.03 -0.04 1.69 1.11 3dyqA1 LYS 378 HD3 -0.17 -0.03 -0.12 -0.04 1.68 1.32 3dyqA1 LYS 378 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 3dyqA1 LYS 378 HE3 -0.08 -0.03 -0.09 -0.04 2.99 2.75 3dyqA1 MET 379 H -0.30 0.52 -0.23 -0.55 8.47 7.92 3dyqA1 MET 379 HA -0.11 -0.07 0.33 -0.75 4.52 3.92 3dyqA1 MET 379 HB2 -0.64 0.05 0.03 -0.04 2.15 1.55 3dyqA1 MET 379 HB3 -0.26 0.10 -0.01 -0.04 2.03 1.82 3dyqA1 MET 379 HG2 -0.38 -0.01 -0.02 -0.04 2.63 2.17 3dyqA1 MET 379 HG3 -0.22 -0.00 0.02 -0.04 2.56 2.32 3dyqA1 MET 379 HE3 -1.26 -0.03 -0.12 -0.04 2.10 0.64 3dyqA1 GLU 380 H -0.10 0.39 -0.48 -0.55 8.60 7.87 3dyqA1 GLU 380 HA -0.05 -0.01 0.52 -0.75 4.29 4.00 3dyqA1 GLU 380 HB2 -0.05 0.37 0.14 -0.04 2.09 2.52 3dyqA1 GLU 380 HB3 -0.03 -0.09 -0.02 -0.04 1.99 1.81 3dyqA1 GLU 380 HG2 -0.03 -0.08 0.07 -0.04 2.34 2.25 3dyqA1 GLU 380 HG3 -0.05 0.03 0.06 -0.04 2.34 2.34 3dyqA1 ASN 381 H -0.01 0.52 -0.43 -0.55 8.53 8.06 3dyqA1 ASN 381 HA 0.01 0.06 0.43 -0.75 4.76 4.51 3dyqA1 ASN 381 HB2 -0.00 0.09 -0.22 -0.04 2.88 2.71 3dyqA1 ASN 381 HB3 0.02 -0.05 0.07 -0.04 2.79 2.79 3dyqA1 ASN 381 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.94 3dyqA1 ASN 381 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 3dyqA1 PHE 382 H 0.11 0.18 0.05 -0.55 8.34 8.13 3dyqA1 PHE 382 HA 0.14 0.06 0.20 -0.75 4.62 4.27 3dyqA1 PHE 382 HB2 -0.17 0.06 0.03 -0.04 3.15 3.03 3dyqA1 PHE 382 HB3 -0.16 0.01 0.01 -0.04 3.06 2.88 3dyqA1 PHE 382 HD2 -0.43 0.01 -0.30 -0.04 7.28 6.52 3dyqA1 PHE 382 HE2 -0.53 0.03 -0.12 -0.04 7.38 6.72 3dyqA1 PHE 382 HZ -0.01 -0.01 -0.28 -0.04 7.32 6.98 3dyqA1 ASP 383 H -1.01 0.13 0.13 -0.55 8.40 7.10 3dyqA1 ASP 383 HA -0.18 0.19 0.89 -0.75 4.63 4.78 3dyqA1 ASP 383 HB2 -0.32 0.22 -0.06 -0.04 2.71 2.51 3dyqA1 ASP 383 HB3 -0.88 -0.08 0.21 -0.04 2.70 1.92 3dyqA1 TYR 384 H 0.08 0.26 0.16 -0.55 8.29 8.25 3dyqA1 TYR 384 HA -0.04 0.08 0.25 -0.75 4.56 4.10 3dyqA1 TYR 384 HB2 -0.03 -0.01 0.12 -0.04 3.06 3.10 3dyqA1 TYR 384 HB3 -0.06 0.10 0.11 -0.04 2.98 3.09 3dyqA1 TYR 384 HD2 -0.01 0.00 0.04 -0.04 7.15 7.13 3dyqA1 TYR 384 HE2 0.03 0.03 -0.02 -0.04 6.85 6.84 3dyqA1 SER 385 H -0.08 0.03 -0.34 -0.55 8.46 7.52 3dyqA1 SER 385 HA -0.02 0.26 0.90 -0.75 4.49 4.87 3dyqA1 SER 385 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.01 3dyqA1 SER 385 HB3 -0.02 0.05 0.03 -0.04 3.93 3.94 3dyqA1 ASN 386 H -0.27 0.50 -0.18 -0.55 8.53 8.04 3dyqA1 ASN 386 HA -0.15 0.12 0.84 -0.75 4.76 4.82 3dyqA1 ASN 386 HB2 -0.50 0.05 0.10 -0.04 2.88 2.49 3dyqA1 ASN 386 HB3 -0.80 0.10 0.29 -0.04 2.79 2.33 3dyqA1 ASN 386 HD21 -0.07 0.03 0.03 -0.04 7.03 6.97 3dyqA1 ASN 386 HD22 -0.45 0.10 0.05 -0.04 7.74 7.40 3dyqA1 GLU 387 H -0.04 0.27 0.14 -0.55 8.60 8.42 3dyqA1 GLU 387 HA 0.02 0.10 0.31 -0.75 4.29 3.97 3dyqA1 GLU 387 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.18 3dyqA1 GLU 387 HB3 0.02 0.03 -0.11 -0.04 1.99 1.89 3dyqA1 GLU 387 HG2 0.02 0.00 0.03 -0.04 2.34 2.36 3dyqA1 GLU 387 HG3 0.00 0.05 0.05 -0.04 2.34 2.41 3dyqA1 GLU 388 H 0.02 0.10 -0.20 -0.55 8.60 7.97 3dyqA1 GLU 388 HA 0.05 0.11 0.56 -0.75 4.29 4.26 3dyqA1 GLU 388 HB2 0.12 -0.02 0.04 -0.04 2.09 2.19 3dyqA1 GLU 388 HB3 0.07 0.07 -0.03 -0.04 1.99 2.06 3dyqA1 GLU 388 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 3dyqA1 GLU 388 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 3dyqA1 HIS 389 H 0.19 0.13 -0.16 -0.55 8.41 8.03 3dyqA1 HIS 389 HA 0.01 0.08 0.53 -0.75 4.63 4.49 3dyqA1 HIS 389 HB2 -0.46 0.28 0.26 -0.04 3.26 3.30 3dyqA1 HIS 389 HB3 -1.27 -0.03 0.04 -0.04 3.20 1.90 3dyqA1 HIS 389 HD2 -0.13 -0.20 -0.00 -0.04 6.97 6.59 3dyqA1 HIS 389 HE1 -0.17 0.23 0.04 -0.04 7.75 7.82 3dyqA1 MET 390 H 0.08 0.42 -0.19 -0.55 8.47 8.24 3dyqA1 MET 390 HA 0.34 0.05 0.24 -0.75 4.52 4.40 3dyqA1 MET 390 HB2 0.11 0.02 0.08 -0.04 2.15 2.32 3dyqA1 MET 390 HB3 0.27 -0.04 0.01 -0.04 2.03 2.23 3dyqA1 MET 390 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.53 3dyqA1 MET 390 HG3 0.04 0.10 -0.09 -0.04 2.56 2.57 3dyqA1 MET 390 HE3 -0.15 -0.01 0.09 -0.04 2.10 1.98 3dyqA1 THR 391 H 0.11 0.50 -0.14 -0.55 8.28 8.21 3dyqA1 THR 391 HA 0.07 0.03 0.54 -0.75 4.39 4.28 3dyqA1 THR 391 HB 0.06 0.09 0.15 -0.04 4.32 4.58 3dyqA1 THR 391 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.10 3dyqA1 LEU 392 H 0.12 0.42 -0.26 -0.55 8.37 8.10 3dyqA1 LEU 392 HA 0.01 0.02 0.42 -0.75 4.35 4.05 3dyqA1 LEU 392 HB2 0.17 0.16 0.20 -0.04 1.64 2.12 3dyqA1 LEU 392 HB3 0.26 -0.02 0.00 -0.04 1.64 1.83 3dyqA1 LEU 392 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 3dyqA1 LEU 392 HD13 0.05 0.03 -0.10 -0.04 0.93 0.87 3dyqA1 LEU 392 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 3dyqA1 LEU 393 H 0.24 0.52 -0.14 -0.55 8.37 8.44 3dyqA1 LEU 393 HA -0.30 0.03 0.39 -0.75 4.35 3.72 3dyqA1 LEU 393 HB2 0.37 0.02 0.02 -0.04 1.64 2.02 3dyqA1 LEU 393 HB3 0.41 0.06 0.09 -0.04 1.64 2.16 3dyqA1 LEU 393 HG 0.43 -0.01 -0.22 -0.04 1.64 1.79 3dyqA1 LEU 393 HD13 0.06 -0.02 0.01 -0.04 0.93 0.95 3dyqA1 LEU 393 HD23 0.34 0.01 -0.08 -0.04 0.89 1.12 3dyqA1 LYS 394 H 0.12 0.61 -0.15 -0.55 8.42 8.44 3dyqA1 LYS 394 HA -0.12 -0.01 0.40 -0.75 4.32 3.83 3dyqA1 LYS 394 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 3dyqA1 LYS 394 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.61 3dyqA1 LYS 394 HG2 -0.42 -0.05 0.00 -0.04 1.46 0.96 3dyqA1 LYS 394 HG3 0.16 0.19 0.09 -0.04 1.46 1.86 3dyqA1 LYS 394 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 3dyqA1 LYS 394 HD3 -0.13 -0.08 -0.02 -0.04 1.68 1.41 3dyqA1 LYS 394 HE2 0.23 -0.05 -0.15 -0.04 2.99 2.98 3dyqA1 LYS 394 HE3 0.09 0.08 -0.13 -0.04 2.99 2.99 3dyqA1 MET 395 H -0.04 0.68 -0.19 -0.55 8.47 8.37 3dyqA1 MET 395 HA -0.06 0.01 0.42 -0.75 4.52 4.13 3dyqA1 MET 395 HB2 -0.07 0.09 0.16 -0.04 2.15 2.29 3dyqA1 MET 395 HB3 -0.06 -0.04 0.01 -0.04 2.03 1.90 3dyqA1 MET 395 HG2 -0.02 0.02 -0.05 -0.04 2.63 2.55 3dyqA1 MET 395 HG3 -0.02 0.08 -0.00 -0.04 2.56 2.58 3dyqA1 MET 395 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 3dyqA1 ILE 396 H -0.26 0.62 -0.15 -0.55 8.25 7.91 3dyqA1 ILE 396 HA -0.23 -0.01 0.39 -0.75 4.18 3.57 3dyqA1 ILE 396 HB -0.63 0.11 0.16 -0.04 1.89 1.49 3dyqA1 ILE 396 HG12 -0.66 0.20 0.04 -0.04 1.49 1.03 3dyqA1 ILE 396 HG13 -1.58 -0.04 -0.03 -0.04 1.21 -0.49 3dyqA1 ILE 396 HG23 -0.34 -0.02 -0.12 -0.04 0.93 0.40 3dyqA1 ILE 396 HD13 -0.21 -0.02 -0.10 -0.04 0.88 0.51 3dyqA1 LEU 397 H -0.17 0.70 -0.12 -0.55 8.37 8.24 3dyqA1 LEU 397 HA -0.16 -0.02 0.23 -0.75 4.35 3.64 3dyqA1 LEU 397 HB2 -0.16 0.07 0.16 -0.04 1.64 1.67 3dyqA1 LEU 397 HB3 -0.17 -0.05 -0.02 -0.04 1.64 1.36 3dyqA1 LEU 397 HG -0.05 0.11 -0.02 -0.04 1.64 1.63 3dyqA1 LEU 397 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3dyqA1 LEU 397 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 3dyqA1 ILE 398 H -0.13 0.65 -0.12 -0.55 8.25 8.10 3dyqA1 ILE 398 HA -0.13 -0.01 0.27 -0.75 4.18 3.56 3dyqA1 ILE 398 HB -0.09 -0.01 0.05 -0.04 1.89 1.79 3dyqA1 ILE 398 HG12 -0.14 -0.02 -0.10 -0.04 1.49 1.19 3dyqA1 ILE 398 HG13 -0.13 -0.03 -0.02 -0.04 1.21 0.99 3dyqA1 ILE 398 HG23 -0.05 0.03 -0.03 -0.04 0.93 0.84 3dyqA1 ILE 398 HD13 -0.01 0.02 -0.29 -0.04 0.88 0.57 3dyqA1 LYS 399 H -0.11 0.55 -0.27 -0.55 8.42 8.04 3dyqA1 LYS 399 HA -0.03 -0.02 0.32 -0.75 4.32 3.84 3dyqA1 LYS 399 HB2 -0.09 0.12 0.17 -0.04 1.87 2.02 3dyqA1 LYS 399 HB3 -0.00 -0.10 -0.03 -0.04 1.79 1.62 3dyqA1 LYS 399 HG2 0.04 -0.06 -0.06 -0.04 1.46 1.34 3dyqA1 LYS 399 HG3 -0.02 0.08 -0.09 -0.04 1.46 1.38 3dyqA1 LYS 399 HD2 0.01 0.12 -0.06 -0.04 1.69 1.72 3dyqA1 LYS 399 HD3 -0.06 -0.03 -0.17 -0.04 1.68 1.38 3dyqA1 LYS 399 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.87 3dyqA1 LYS 399 HE3 0.09 -0.00 -0.04 -0.04 2.99 2.99 3dyqA1 CYS 400 H -0.17 0.79 -0.05 -0.55 8.50 8.51 3dyqA1 CYS 400 HA -0.21 -0.05 0.37 -0.75 4.58 3.93 3dyqA1 CYS 400 HB2 -0.19 0.22 0.12 -0.04 2.97 3.08 3dyqA1 CYS 400 HB3 -0.14 -0.06 -0.13 -0.04 2.97 2.60 3dyqA1 CYS 401 H -0.10 0.55 -0.19 -0.55 8.50 8.21 3dyqA1 CYS 401 HA -0.03 0.00 0.37 -0.75 4.58 4.16 3dyqA1 CYS 401 HB2 -0.15 0.10 0.13 -0.04 2.97 3.01 3dyqA1 CYS 401 HB3 -0.16 0.05 0.10 -0.04 2.97 2.92 3dyqA1 ASP 402 H -0.11 0.57 -0.18 -0.55 8.40 8.14 3dyqA1 ASP 402 HA -0.17 -0.03 0.30 -0.75 4.63 3.98 3dyqA1 ASP 402 HB2 -0.16 0.12 0.11 -0.04 2.71 2.74 3dyqA1 ASP 402 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 3dyqA1 ILE 403 H 0.05 0.49 -0.25 -0.55 8.25 8.00 3dyqA1 ILE 403 HA 0.18 0.08 0.77 -0.75 4.18 4.46 3dyqA1 ILE 403 HB 0.39 -0.11 0.17 -0.04 1.89 2.29 3dyqA1 ILE 403 HG12 0.05 0.37 0.04 -0.04 1.49 1.91 3dyqA1 ILE 403 HG13 0.12 0.06 -0.08 -0.04 1.21 1.27 3dyqA1 ILE 403 HG23 0.18 -0.01 -0.06 -0.04 0.93 1.00 3dyqA1 ILE 403 HD13 -0.11 -0.04 -0.06 -0.04 0.88 0.62 3dyqA1 SER 404 H 0.03 0.46 -0.49 -0.55 8.46 7.91 3dyqA1 SER 404 HA 0.13 0.06 0.21 -0.75 4.49 4.14 3dyqA1 SER 404 HB2 0.03 -0.12 0.10 -0.04 3.95 3.91 3dyqA1 SER 404 HB3 0.10 0.33 0.14 -0.04 3.93 4.45 3dyqA1 ASN 405 H 0.02 0.16 -0.37 -0.55 8.53 7.80 3dyqA1 ASN 405 HA -0.11 0.08 0.15 -0.75 4.76 4.13 3dyqA1 ASN 405 HB2 0.06 -0.04 0.07 -0.04 2.88 2.92 3dyqA1 ASN 405 HB3 0.07 0.02 0.03 -0.04 2.79 2.87 3dyqA1 ASN 405 HD21 -0.78 0.01 0.02 -0.04 7.03 6.25 3dyqA1 ASN 405 HD22 0.13 -0.05 -0.01 -0.04 7.74 7.77 3dyqA1 GLU 406 H 0.10 0.13 -0.25 -0.55 8.60 8.04 3dyqA1 GLU 406 HA 0.12 0.04 0.25 -0.75 4.29 3.96 3dyqA1 GLU 406 HB2 0.12 0.04 -0.00 -0.04 2.09 2.20 3dyqA1 GLU 406 HB3 0.11 0.00 0.04 -0.04 1.99 2.11 3dyqA1 GLU 406 HG2 0.17 -0.04 -0.02 -0.04 2.34 2.41 3dyqA1 GLU 406 HG3 0.19 -0.01 -0.01 -0.04 2.34 2.47 3dyqA1 VAL 407 H -0.04 0.55 -0.39 -0.55 8.24 7.81 3dyqA1 VAL 407 HA -0.17 0.01 0.61 -0.75 4.13 3.83 3dyqA1 VAL 407 HB -0.14 0.23 0.15 -0.04 2.12 2.32 3dyqA1 VAL 407 HG13 -0.15 -0.00 -0.09 -0.04 0.97 0.69 3dyqA1 VAL 407 HG23 -0.61 -0.01 0.03 -0.04 0.95 0.32 3dyqA1 ARG 408 H 0.02 0.44 -0.14 -0.55 8.46 8.22 3dyqA1 ARG 408 HA 0.02 0.16 0.28 -0.75 4.34 4.04 3dyqA1 ARG 408 HB2 0.11 0.03 0.07 -0.04 1.90 2.07 3dyqA1 ARG 408 HB3 0.11 -0.05 0.10 -0.04 1.80 1.91 3dyqA1 ARG 408 HG2 0.03 0.19 0.06 -0.04 1.67 1.91 3dyqA1 ARG 408 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3dyqA1 ARG 408 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.17 3dyqA1 ARG 408 HD3 0.10 -0.02 0.00 -0.04 3.22 3.26 3dyqA1 PRO 409 HA 0.03 0.07 0.54 -0.51 4.44 4.58 3dyqA1 PRO 409 HB2 0.07 -0.13 0.05 -0.04 2.28 2.23 3dyqA1 PRO 409 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 3dyqA1 PRO 409 HG2 0.06 0.13 0.15 -0.04 2.03 2.34 3dyqA1 PRO 409 HG3 0.04 0.06 0.13 -0.04 2.03 2.22 3dyqA1 PRO 409 HD2 0.09 0.14 0.22 -0.04 3.68 4.08 3dyqA1 PRO 409 HD3 0.05 0.27 0.20 -0.04 3.65 4.13 3dyqA1 MET 410 H 0.03 0.17 0.20 -0.55 8.47 8.32 3dyqA1 MET 410 HA 0.06 0.13 0.28 -0.75 4.52 4.23 3dyqA1 MET 410 HB2 0.00 0.09 0.16 -0.04 2.15 2.36 3dyqA1 MET 410 HB3 0.00 -0.03 0.16 -0.04 2.03 2.12 3dyqA1 MET 410 HG2 -0.03 -0.01 0.06 -0.04 2.63 2.61 3dyqA1 MET 410 HG3 -0.06 0.03 0.02 -0.04 2.56 2.51 3dyqA1 MET 410 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 3dyqA1 GLU 411 H 0.04 0.09 -0.17 -0.55 8.60 8.02 3dyqA1 GLU 411 HA 0.01 0.06 0.26 -0.75 4.29 3.86 3dyqA1 GLU 411 HB2 0.03 0.01 -0.02 -0.04 2.09 2.07 3dyqA1 GLU 411 HB3 -0.01 0.04 0.01 -0.04 1.99 1.98 3dyqA1 GLU 411 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 3dyqA1 GLU 411 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3dyqA1 VAL 412 H 0.13 0.23 -0.37 -0.55 8.24 7.68 3dyqA1 VAL 412 HA 0.42 0.04 0.66 -0.75 4.13 4.51 3dyqA1 VAL 412 HB 0.20 0.23 0.02 -0.04 2.12 2.53 3dyqA1 VAL 412 HG13 0.32 0.01 -0.05 -0.04 0.97 1.21 3dyqA1 VAL 412 HG23 0.16 -0.02 -0.04 -0.04 0.95 1.02 3dyqA1 ALA 413 H 0.21 0.49 -0.10 -0.55 8.40 8.45 3dyqA1 ALA 413 HA 0.43 0.05 0.36 -0.75 4.34 4.43 3dyqA1 ALA 413 HB3 0.19 0.01 -0.09 -0.04 1.41 1.48 3dyqA1 GLU 414 H 0.17 0.52 -0.11 -0.55 8.60 8.64 3dyqA1 GLU 414 HA 0.22 -0.05 0.11 -0.75 4.29 3.82 3dyqA1 GLU 414 HB2 0.07 0.29 0.15 -0.04 2.09 2.56 3dyqA1 GLU 414 HB3 0.02 0.05 -0.00 -0.04 1.99 2.02 3dyqA1 GLU 414 HG2 0.19 -0.08 0.03 -0.04 2.34 2.44 3dyqA1 GLU 414 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 3dyqA1 PRO 415 HA -0.15 0.00 0.55 -0.51 4.44 4.32 3dyqA1 PRO 415 HB2 -0.78 0.08 -0.07 -0.04 2.28 1.48 3dyqA1 PRO 415 HB3 -0.79 -0.01 0.08 -0.04 2.02 1.26 3dyqA1 PRO 415 HG2 -0.77 0.10 0.04 -0.04 2.03 1.36 3dyqA1 PRO 415 HG3 -0.42 -0.01 0.05 -0.04 2.03 1.61 3dyqA1 PRO 415 HD2 0.14 0.21 -0.59 -0.04 3.68 3.41 3dyqA1 PRO 415 HD3 -0.04 0.09 -0.02 -0.04 3.65 3.64 3dyqA1 TRP 416 H 0.42 0.56 -0.34 -0.55 7.97 8.06 3dyqA1 TRP 416 HA 0.31 0.06 0.38 -0.75 4.62 4.61 3dyqA1 TRP 416 HB2 0.22 0.26 0.15 -0.04 3.23 3.82 3dyqA1 TRP 416 HB3 0.27 -0.09 0.03 -0.04 3.23 3.40 3dyqA1 TRP 416 HD1 0.31 0.23 0.12 -0.04 7.22 7.84 3dyqA1 TRP 416 HE1 -0.43 -0.02 -0.03 -0.04 10.20 9.68 3dyqA1 TRP 416 HE3 -0.30 -0.09 0.09 -0.04 7.59 7.24 3dyqA1 TRP 416 HZ2 -0.73 0.03 -0.14 -0.04 7.44 6.56 3dyqA1 TRP 416 HZ3 -0.48 0.12 0.12 -0.04 7.13 6.85 3dyqA1 TRP 416 HH2 -0.35 -0.21 -0.19 -0.04 7.19 6.41 3dyqA1 VAL 417 H 0.23 0.42 -0.23 -0.55 8.24 8.12 3dyqA1 VAL 417 HA 0.04 0.02 0.33 -0.75 4.13 3.77 3dyqA1 VAL 417 HB 0.06 0.08 0.12 -0.04 2.12 2.34 3dyqA1 VAL 417 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.79 3dyqA1 VAL 417 HG23 0.12 0.03 0.00 -0.04 0.95 1.06 3dyqA1 ASP 418 H 0.02 0.32 -0.15 -0.55 8.40 8.04 3dyqA1 ASP 418 HA -0.06 -0.02 0.40 -0.75 4.63 4.20 3dyqA1 ASP 418 HB2 -0.06 0.19 0.12 -0.04 2.71 2.91 3dyqA1 ASP 418 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 3dyqA1 CYS 419 H 0.07 0.36 -0.32 -0.55 8.50 8.06 3dyqA1 CYS 419 HA 0.02 0.02 0.46 -0.75 4.58 4.33 3dyqA1 CYS 419 HB2 0.43 0.14 0.16 -0.04 2.97 3.66 3dyqA1 CYS 419 HB3 0.26 0.07 -0.24 -0.04 2.97 3.02 3dyqA1 LEU 420 H 0.08 0.58 -0.08 -0.55 8.37 8.41 3dyqA1 LEU 420 HA -0.56 -0.04 0.46 -0.75 4.35 3.46 3dyqA1 LEU 420 HB2 -0.47 0.08 0.12 -0.04 1.64 1.32 3dyqA1 LEU 420 HB3 -0.43 0.08 0.18 -0.04 1.64 1.44 3dyqA1 LEU 420 HG -1.50 -0.03 -0.14 -0.04 1.64 -0.08 3dyqA1 LEU 420 HD13 -1.26 -0.02 0.03 -0.04 0.93 -0.36 3dyqA1 LEU 420 HD23 -0.54 0.00 -0.02 -0.04 0.89 0.29 3dyqA1 LEU 421 H -0.34 0.64 -0.02 -0.55 8.37 8.11 3dyqA1 LEU 421 HA -0.68 -0.01 0.40 -0.75 4.35 3.31 3dyqA1 LEU 421 HB2 -0.36 0.09 0.06 -0.04 1.64 1.38 3dyqA1 LEU 421 HB3 -1.15 -0.01 -0.02 -0.04 1.64 0.41 3dyqA1 LEU 421 HG -0.25 0.18 0.00 -0.04 1.64 1.54 3dyqA1 LEU 421 HD13 -0.05 -0.01 -0.24 -0.04 0.93 0.59 3dyqA1 LEU 421 HD23 -0.29 -0.02 -0.11 -0.04 0.89 0.42 3dyqA1 GLU 422 H -0.20 0.55 -0.29 -0.55 8.60 8.12 3dyqA1 GLU 422 HA -0.05 0.00 0.46 -0.75 4.29 3.96 3dyqA1 GLU 422 HB2 -0.05 0.23 0.25 -0.04 2.09 2.47 3dyqA1 GLU 422 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 3dyqA1 GLU 422 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 3dyqA1 GLU 422 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 3dyqA1 GLU 423 H -0.14 0.46 -0.19 -0.55 8.60 8.19 3dyqA1 GLU 423 HA -0.06 0.07 0.61 -0.75 4.29 4.15 3dyqA1 GLU 423 HB2 -0.01 0.05 0.21 -0.04 2.09 2.30 3dyqA1 GLU 423 HB3 -0.06 0.06 0.19 -0.04 1.99 2.14 3dyqA1 GLU 423 HG2 0.03 0.06 0.06 -0.04 2.34 2.46 3dyqA1 GLU 423 HG3 -0.03 0.06 0.20 -0.04 2.34 2.52 3dyqA1 TYR 424 H -0.14 0.68 0.13 -0.55 8.29 8.41 3dyqA1 TYR 424 HA -0.07 -0.07 0.51 -0.75 4.56 4.18 3dyqA1 TYR 424 HB2 -0.36 0.07 0.17 -0.04 3.06 2.90 3dyqA1 TYR 424 HB3 -0.08 -0.01 0.03 -0.04 2.98 2.88 3dyqA1 TYR 424 HD2 -0.07 0.01 -0.00 -0.04 7.15 7.04 3dyqA1 TYR 424 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 3dyqA1 PHE 425 H -0.03 0.70 -0.22 -0.55 8.34 8.23 3dyqA1 PHE 425 HA 0.02 0.06 0.68 -0.75 4.62 4.63 3dyqA1 PHE 425 HB2 0.02 0.13 0.15 -0.04 3.15 3.40 3dyqA1 PHE 425 HB3 0.01 -0.07 0.07 -0.04 3.06 3.03 3dyqA1 PHE 425 HD2 0.03 0.07 -0.10 -0.04 7.28 7.23 3dyqA1 PHE 425 HE2 0.04 -0.02 -0.28 -0.04 7.38 7.07 3dyqA1 PHE 425 HZ 0.03 0.11 -0.13 -0.04 7.32 7.29 3dyqA1 MET 426 H 0.09 0.50 -0.04 -0.55 8.47 8.47 3dyqA1 MET 426 HA 0.08 0.01 0.57 -0.75 4.52 4.44 3dyqA1 MET 426 HB2 -0.01 0.20 0.32 -0.04 2.15 2.62 3dyqA1 MET 426 HB3 -0.17 0.09 0.24 -0.04 2.03 2.15 3dyqA1 MET 426 HG2 0.07 -0.03 0.01 -0.04 2.63 2.63 3dyqA1 MET 426 HG3 0.06 -0.04 0.13 -0.04 2.56 2.67 3dyqA1 MET 426 HE3 0.00 -0.00 0.04 -0.04 2.10 2.09 3dyqA1 GLN 427 H 0.01 0.50 -0.13 -0.55 8.47 8.30 3dyqA1 GLN 427 HA 0.28 0.04 0.45 -0.75 4.36 4.37 3dyqA1 GLN 427 HB2 -0.02 0.07 0.23 -0.04 2.15 2.39 3dyqA1 GLN 427 HB3 0.04 0.13 0.25 -0.04 2.02 2.40 3dyqA1 GLN 427 HG2 0.09 0.04 -0.20 -0.04 2.40 2.29 3dyqA1 GLN 427 HG3 0.16 -0.01 0.07 -0.04 2.39 2.57 3dyqA1 GLN 427 HE21 0.09 -0.18 0.01 -0.04 6.97 6.85 3dyqA1 GLN 427 HE22 0.11 0.14 -0.05 -0.04 7.69 7.85 3dyqA1 SER 428 H 0.09 0.62 0.04 -0.55 8.46 8.67 3dyqA1 SER 428 HA 0.03 -0.02 0.37 -0.75 4.49 4.11 3dyqA1 SER 428 HB2 -0.00 -0.12 0.03 -0.04 3.95 3.81 3dyqA1 SER 428 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 3dyqA1 ASP 429 H 0.07 0.61 -0.16 -0.55 8.40 8.37 3dyqA1 ASP 429 HA 0.01 -0.00 0.57 -0.75 4.63 4.46 3dyqA1 ASP 429 HB2 0.06 0.17 0.20 -0.04 2.71 3.10 3dyqA1 ASP 429 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.63 3dyqA1 ARG 430 H 0.07 0.47 -0.11 -0.55 8.46 8.33 3dyqA1 ARG 430 HA 0.03 0.00 0.46 -0.75 4.34 4.08 3dyqA1 ARG 430 HB2 0.06 0.10 0.20 -0.04 1.90 2.22 3dyqA1 ARG 430 HB3 -0.01 0.08 0.24 -0.04 1.80 2.07 3dyqA1 ARG 430 HG2 -0.02 -0.01 -0.13 -0.04 1.67 1.47 3dyqA1 ARG 430 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.62 3dyqA1 ARG 430 HD2 -0.19 0.01 0.01 -0.04 3.22 3.01 3dyqA1 ARG 430 HD3 -0.73 -0.03 0.00 -0.04 3.22 2.42 3dyqA1 GLU 431 H 0.08 0.69 0.03 -0.55 8.60 8.85 3dyqA1 GLU 431 HA 0.14 -0.04 0.37 -0.75 4.29 4.00 3dyqA1 GLU 431 HB2 0.06 -0.01 0.10 -0.04 2.09 2.21 3dyqA1 GLU 431 HB3 0.06 0.16 -0.29 -0.04 1.99 1.87 3dyqA1 GLU 431 HG2 0.17 0.02 -0.08 -0.04 2.34 2.41 3dyqA1 GLU 431 HG3 0.30 -0.05 0.01 -0.04 2.34 2.56 3dyqA1 LYS 432 H 0.03 0.46 -0.32 -0.55 8.42 8.03 3dyqA1 LYS 432 HA 0.01 0.03 0.40 -0.75 4.32 4.01 3dyqA1 LYS 432 HB2 0.01 0.13 0.26 -0.04 1.87 2.22 3dyqA1 LYS 432 HB3 0.00 -0.05 0.00 -0.04 1.79 1.71 3dyqA1 LYS 432 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.40 3dyqA1 LYS 432 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 3dyqA1 LYS 432 HD2 -0.02 0.09 -0.02 -0.04 1.69 1.71 3dyqA1 LYS 432 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3dyqA1 LYS 432 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3dyqA1 LYS 432 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3dyqA1 SER 433 H 0.02 0.65 0.05 -0.55 8.46 8.64 3dyqA1 SER 433 HA 0.01 -0.03 0.42 -0.75 4.49 4.13 3dyqA1 SER 433 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 3dyqA1 SER 433 HB3 0.02 0.08 0.24 -0.04 3.93 4.23 3dyqA1 GLU 434 H 0.04 0.53 -0.28 -0.55 8.60 8.35 3dyqA1 GLU 434 HA 0.02 0.08 0.53 -0.75 4.29 4.17 3dyqA1 GLU 434 HB2 0.07 -0.00 0.01 -0.04 2.09 2.13 3dyqA1 GLU 434 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 3dyqA1 GLU 434 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 3dyqA1 GLU 434 HG3 0.05 0.10 -0.00 -0.04 2.34 2.44 3dyqA1 GLY 435 H 0.02 0.42 -0.32 -0.55 8.43 8.00 3dyqA1 GLY 435 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 3dyqA1 GLY 435 HA3 0.00 -0.00 0.40 -0.51 4.01 3.90 3dyqA1 LEU 436 H 0.03 0.45 -0.09 -0.55 8.37 8.21 3dyqA1 LEU 436 HA -0.01 0.14 0.58 -0.75 4.35 4.30 3dyqA1 LEU 436 HB2 0.06 -0.10 0.03 -0.04 1.64 1.59 3dyqA1 LEU 436 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 3dyqA1 LEU 436 HG 0.01 0.09 -0.25 -0.04 1.64 1.45 3dyqA1 LEU 436 HD13 -0.06 -0.04 -0.12 -0.04 0.93 0.66 3dyqA1 LEU 436 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.67 3dyqA1 PRO 437 HA 0.00 0.05 0.43 -0.51 4.44 4.42 3dyqA1 PRO 437 HB2 0.00 -0.06 -0.07 -0.04 2.28 2.12 3dyqA1 PRO 437 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3dyqA1 PRO 437 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3dyqA1 PRO 437 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 3dyqA1 PRO 437 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 3dyqA1 PRO 437 HD3 -0.01 0.22 0.23 -0.04 3.65 4.05 3dyqA1 VAL 438 H -0.01 0.16 0.15 -0.55 8.24 7.99 3dyqA1 VAL 438 HA -0.02 0.12 0.76 -0.75 4.13 4.23 3dyqA1 VAL 438 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 3dyqA1 VAL 438 HG13 -0.05 -0.04 -0.18 -0.04 0.97 0.66 3dyqA1 VAL 438 HG23 0.00 0.06 -0.08 -0.04 0.95 0.88 3dyqA1 ALA 439 H -0.15 0.13 0.08 -0.55 8.40 7.91 3dyqA1 ALA 439 HA -0.07 0.25 0.80 -0.75 4.34 4.56 3dyqA1 ALA 439 HB3 -0.45 -0.00 0.04 -0.04 1.41 0.96 3dyqA1 PRO 440 HA -0.01 0.10 0.35 -0.51 4.44 4.37 3dyqA1 PRO 440 HB2 0.07 0.07 0.04 -0.04 2.28 2.42 3dyqA1 PRO 440 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 3dyqA1 PRO 440 HG2 0.08 0.06 0.09 -0.04 2.03 2.23 3dyqA1 PRO 440 HG3 0.04 0.11 0.09 -0.04 2.03 2.22 3dyqA1 PRO 440 HD2 0.15 0.01 0.19 -0.04 3.68 3.99 3dyqA1 PRO 440 HD3 0.03 0.22 0.26 -0.04 3.65 4.12 3dyqA1 PHE 441 H 0.18 0.13 -0.13 -0.55 8.34 7.96 3dyqA1 PHE 441 HA 0.05 0.18 0.36 -0.75 4.62 4.45 3dyqA1 PHE 441 HB2 0.03 0.05 0.10 -0.04 3.15 3.28 3dyqA1 PHE 441 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 3dyqA1 PHE 441 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.07 3dyqA1 PHE 441 HE2 -0.34 0.00 -0.05 -0.04 7.38 6.95 3dyqA1 PHE 441 HZ -0.14 -0.06 -0.03 -0.04 7.32 7.04 3dyqA1 MET 442 H -0.46 0.26 -0.65 -0.55 8.47 7.07 3dyqA1 MET 442 HA 0.01 0.21 0.77 -0.75 4.52 4.75 3dyqA1 MET 442 HB2 -0.34 -0.01 0.06 -0.04 2.15 1.81 3dyqA1 MET 442 HB3 -0.16 0.10 0.18 -0.04 2.03 2.12 3dyqA1 MET 442 HG2 -1.44 0.08 -0.14 -0.04 2.63 1.09 3dyqA1 MET 442 HG3 -1.71 -0.10 -0.15 -0.04 2.56 0.57 3dyqA1 MET 442 HE3 -0.34 -0.03 -0.01 -0.04 2.10 1.68 3dyqA1 ASP 443 H 0.00 0.49 -0.22 -0.55 8.40 8.13 3dyqA1 ASP 443 HA -0.02 0.06 0.48 -0.75 4.63 4.40 3dyqA1 ASP 443 HB2 -0.03 0.07 0.10 -0.04 2.71 2.82 3dyqA1 ASP 443 HB3 0.01 0.04 0.25 -0.04 2.70 2.96 3dyqA1 ARG 444 H -0.22 0.28 0.23 -0.55 8.46 8.19 3dyqA1 ARG 444 HA -1.28 0.08 0.41 -0.75 4.34 2.79 3dyqA1 ARG 444 HB2 -0.48 0.03 0.17 -0.04 1.90 1.57 3dyqA1 ARG 444 HB3 -0.28 -0.02 -0.04 -0.04 1.80 1.43 3dyqA1 ARG 444 HG2 -0.31 0.01 -0.09 -0.04 1.67 1.24 3dyqA1 ARG 444 HG3 -0.88 0.01 0.09 -0.04 1.67 0.84 3dyqA1 ARG 444 HD2 -0.30 0.01 0.05 -0.04 3.22 2.94 3dyqA1 ARG 444 HD3 -0.19 0.01 0.00 -0.04 3.22 3.00 3dyqA1 ASP 445 H -0.11 -0.03 -0.57 -0.55 8.40 7.14 3dyqA1 ASP 445 HA -0.07 0.14 0.56 -0.75 4.63 4.50 3dyqA1 ASP 445 HB2 -0.04 -0.04 0.03 -0.04 2.71 2.63 3dyqA1 ASP 445 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 3dyqA1 LYS 446 H 0.00 0.43 -0.02 -0.55 8.42 8.27 3dyqA1 LYS 446 HA 0.03 0.16 0.63 -0.75 4.32 4.39 3dyqA1 LYS 446 HB2 0.05 0.14 0.08 -0.04 1.87 2.09 3dyqA1 LYS 446 HB3 0.05 -0.04 0.14 -0.04 1.79 1.90 3dyqA1 LYS 446 HG2 0.01 0.04 -0.11 -0.04 1.46 1.36 3dyqA1 LYS 446 HG3 0.01 -0.09 0.01 -0.04 1.46 1.34 3dyqA1 LYS 446 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 3dyqA1 LYS 446 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 3dyqA1 LYS 446 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3dyqA1 LYS 446 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3dyqA1 VAL 447 H 0.07 0.33 -0.35 -0.55 8.24 7.75 3dyqA1 VAL 447 HA 0.12 0.06 0.96 -0.75 4.13 4.52 3dyqA1 VAL 447 HB 0.29 0.09 -0.32 -0.04 2.12 2.13 3dyqA1 VAL 447 HG13 0.24 -0.02 -0.27 -0.04 0.97 0.89 3dyqA1 VAL 447 HG23 0.17 0.05 -0.23 -0.04 0.95 0.90 3dyqA1 THR 448 H 0.09 0.10 0.15 -0.55 8.28 8.07 3dyqA1 THR 448 HA 0.12 0.29 0.66 -0.75 4.39 4.70 3dyqA1 THR 448 HB 0.07 -0.07 0.11 -0.04 4.32 4.38 3dyqA1 THR 448 HG23 0.07 0.06 -0.13 -0.04 1.22 1.18 3dyqA1 LYS 449 H 0.05 0.24 0.10 -0.55 8.42 8.26 3dyqA1 LYS 449 HA -0.06 0.10 0.34 -0.75 4.32 3.95 3dyqA1 LYS 449 HB2 0.08 -0.03 0.14 -0.04 1.87 2.02 3dyqA1 LYS 449 HB3 0.01 0.05 0.01 -0.04 1.79 1.83 3dyqA1 LYS 449 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 3dyqA1 LYS 449 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 3dyqA1 LYS 449 HD2 0.04 0.04 0.03 -0.04 1.69 1.77 3dyqA1 LYS 449 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 3dyqA1 LYS 449 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 3dyqA1 LYS 449 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 3dyqA1 ALA 450 H 0.05 0.11 -0.17 -0.55 8.40 7.85 3dyqA1 ALA 450 HA -0.06 0.07 0.25 -0.75 4.34 3.84 3dyqA1 ALA 450 HB3 0.13 0.05 0.04 -0.04 1.41 1.58 3dyqA1 THR 451 H 0.04 0.05 -0.25 -0.55 8.28 7.57 3dyqA1 THR 451 HA 0.06 0.07 0.38 -0.75 4.39 4.14 3dyqA1 THR 451 HB 0.08 0.08 0.07 -0.04 4.32 4.51 3dyqA1 THR 451 HG23 0.06 0.01 -0.01 -0.04 1.22 1.24 3dyqA1 ALA 452 H 0.02 0.60 -0.01 -0.55 8.40 8.46 3dyqA1 ALA 452 HA 0.06 0.02 0.47 -0.75 4.34 4.14 3dyqA1 ALA 452 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 3dyqA1 GLN 453 H -0.18 0.47 -0.21 -0.55 8.47 8.00 3dyqA1 GLN 453 HA -0.02 0.07 0.32 -0.75 4.36 3.97 3dyqA1 GLN 453 HB2 -0.85 0.04 0.06 -0.04 2.15 1.37 3dyqA1 GLN 453 HB3 -0.24 -0.03 -0.01 -0.04 2.02 1.70 3dyqA1 GLN 453 HG2 -0.42 0.14 0.03 -0.04 2.40 2.11 3dyqA1 GLN 453 HG3 -0.55 -0.02 -0.04 -0.04 2.39 1.73 3dyqA1 GLN 453 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.88 3dyqA1 GLN 453 HE22 0.05 0.02 -0.06 -0.04 7.69 7.66 3dyqA1 ILE 454 H -0.01 0.57 0.01 -0.55 8.25 8.27 3dyqA1 ILE 454 HA 0.09 0.03 0.34 -0.75 4.18 3.88 3dyqA1 ILE 454 HB 0.08 0.04 0.18 -0.04 1.89 2.16 3dyqA1 ILE 454 HG12 0.13 0.03 0.01 -0.04 1.49 1.61 3dyqA1 ILE 454 HG13 0.12 -0.01 0.08 -0.04 1.21 1.36 3dyqA1 ILE 454 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.88 3dyqA1 ILE 454 HD13 0.10 0.00 -0.27 -0.04 0.88 0.68 3dyqA1 GLY 455 H 0.12 0.36 -0.07 -0.55 8.43 8.29 3dyqA1 GLY 455 HA2 0.31 0.04 0.33 -0.51 4.01 4.19 3dyqA1 GLY 455 HA3 0.26 0.09 0.31 -0.51 4.01 4.16 3dyqA1 PHE 456 H 0.24 0.33 -0.23 -0.55 8.34 8.12 3dyqA1 PHE 456 HA 0.04 -0.00 0.33 -0.75 4.62 4.23 3dyqA1 PHE 456 HB2 -0.00 0.17 0.19 -0.04 3.15 3.47 3dyqA1 PHE 456 HB3 -0.00 0.07 0.12 -0.04 3.06 3.21 3dyqA1 PHE 456 HD2 -0.02 -0.00 -0.02 -0.04 7.28 7.20 3dyqA1 PHE 456 HE2 -0.03 0.04 0.03 -0.04 7.38 7.38 3dyqA1 PHE 456 HZ -0.02 0.03 0.03 -0.04 7.32 7.31 3dyqA1 ILE 457 H 0.14 0.74 -0.11 -0.55 8.25 8.47 3dyqA1 ILE 457 HA -0.00 -0.02 0.57 -0.75 4.18 3.97 3dyqA1 ILE 457 HB 0.07 0.12 0.20 -0.04 1.89 2.25 3dyqA1 ILE 457 HG12 0.13 -0.03 0.05 -0.04 1.49 1.59 3dyqA1 ILE 457 HG13 0.17 0.05 0.09 -0.04 1.21 1.49 3dyqA1 ILE 457 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 3dyqA1 ILE 457 HD13 0.22 -0.03 -0.12 -0.04 0.88 0.91 3dyqA1 LYS 458 H -0.12 0.62 0.03 -0.55 8.42 8.40 3dyqA1 LYS 458 HA -0.18 0.02 0.34 -0.75 4.32 3.74 3dyqA1 LYS 458 HB2 -1.03 0.03 0.13 -0.04 1.87 0.96 3dyqA1 LYS 458 HB3 -0.90 -0.03 0.03 -0.04 1.79 0.84 3dyqA1 LYS 458 HG2 -0.15 -0.04 0.04 -0.04 1.46 1.27 3dyqA1 LYS 458 HG3 -0.12 0.18 0.16 -0.04 1.46 1.63 3dyqA1 LYS 458 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.52 3dyqA1 LYS 458 HD3 -0.25 -0.02 -0.04 -0.04 1.68 1.33 3dyqA1 LYS 458 HE2 -0.13 0.01 0.00 -0.04 2.99 2.83 3dyqA1 LYS 458 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3dyqA1 PHE 459 H -0.09 0.42 -0.15 -0.55 8.34 7.97 3dyqA1 PHE 459 HA 0.02 0.18 0.68 -0.75 4.62 4.74 3dyqA1 PHE 459 HB2 0.01 0.09 0.06 -0.04 3.15 3.27 3dyqA1 PHE 459 HB3 0.01 -0.04 0.05 -0.04 3.06 3.04 3dyqA1 PHE 459 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 3dyqA1 PHE 459 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.32 3dyqA1 PHE 459 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 3dyqA1 VAL 460 H -0.10 0.30 0.03 -0.55 8.24 7.93 3dyqA1 VAL 460 HA -0.03 0.18 1.01 -0.75 4.13 4.53 3dyqA1 VAL 460 HB -0.95 0.17 0.26 -0.04 2.12 1.55 3dyqA1 VAL 460 HG13 -0.63 -0.02 -0.09 -0.04 0.97 0.20 3dyqA1 VAL 460 HG23 -0.15 -0.03 -0.02 -0.04 0.95 0.71 3dyqA1 LEU 461 H -0.26 0.46 0.27 -0.55 8.37 8.29 3dyqA1 LEU 461 HA -0.00 0.06 0.26 -0.75 4.35 3.91 3dyqA1 LEU 461 HB2 -0.06 0.01 0.28 -0.04 1.64 1.82 3dyqA1 LEU 461 HB3 0.08 0.01 -0.03 -0.04 1.64 1.66 3dyqA1 LEU 461 HG -0.47 -0.04 0.02 -0.04 1.64 1.11 3dyqA1 LEU 461 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.02 3dyqA1 LEU 461 HD23 0.20 0.08 -0.02 -0.04 0.89 1.11 3dyqA1 ILE 462 H 0.01 0.68 0.12 -0.55 8.25 8.51 3dyqA1 ILE 462 HA 0.12 -0.01 0.38 -0.75 4.18 3.91 3dyqA1 ILE 462 HB 0.05 0.20 0.15 -0.04 1.89 2.25 3dyqA1 ILE 462 HG12 0.09 -0.05 -0.00 -0.04 1.49 1.48 3dyqA1 ILE 462 HG13 0.06 0.10 0.01 -0.04 1.21 1.34 3dyqA1 ILE 462 HG23 0.19 -0.02 -0.10 -0.04 0.93 0.96 3dyqA1 ILE 462 HD13 0.29 -0.02 -0.10 -0.04 0.88 1.02 3dyqA1 PRO 463 HA 0.09 0.00 0.25 -0.51 4.44 4.27 3dyqA1 PRO 463 HB2 0.09 0.09 -0.09 -0.04 2.28 2.32 3dyqA1 PRO 463 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 3dyqA1 PRO 463 HG2 0.10 0.22 -0.18 -0.04 2.03 2.14 3dyqA1 PRO 463 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 3dyqA1 PRO 463 HD2 0.03 -0.04 -0.91 -0.04 3.68 2.72 3dyqA1 PRO 463 HD3 0.03 0.27 -0.10 -0.04 3.65 3.81 3dyqA1 MET 464 H 0.06 0.45 -0.36 -0.55 8.47 8.07 3dyqA1 MET 464 HA 0.01 -0.01 0.36 -0.75 4.52 4.13 3dyqA1 MET 464 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 3dyqA1 MET 464 HB3 -0.12 0.09 0.17 -0.04 2.03 2.14 3dyqA1 MET 464 HG2 -0.42 -0.02 -0.18 -0.04 2.63 1.97 3dyqA1 MET 464 HG3 -0.13 -0.07 0.04 -0.04 2.56 2.36 3dyqA1 MET 464 HE3 -0.16 0.03 -0.14 -0.04 2.10 1.79 3dyqA1 PHE 465 H 0.17 0.69 -0.03 -0.55 8.34 8.61 3dyqA1 PHE 465 HA 0.02 -0.03 0.30 -0.75 4.62 4.15 3dyqA1 PHE 465 HB2 -0.04 0.17 0.08 -0.04 3.15 3.32 3dyqA1 PHE 465 HB3 -0.05 -0.08 -0.06 -0.04 3.06 2.83 3dyqA1 PHE 465 HD2 -0.04 0.09 -0.01 -0.04 7.28 7.28 3dyqA1 PHE 465 HE2 -0.05 0.00 -0.07 -0.04 7.38 7.22 3dyqA1 PHE 465 HZ -0.05 0.11 -0.10 -0.04 7.32 7.23 3dyqA1 GLU 466 H 0.14 0.59 -0.35 -0.55 8.60 8.44 3dyqA1 GLU 466 HA 0.12 -0.01 0.46 -0.75 4.29 4.10 3dyqA1 GLU 466 HB2 0.10 0.14 0.10 -0.04 2.09 2.39 3dyqA1 GLU 466 HB3 0.09 -0.04 -0.09 -0.04 1.99 1.90 3dyqA1 GLU 466 HG2 0.16 -0.05 -0.01 -0.04 2.34 2.40 3dyqA1 GLU 466 HG3 0.18 0.01 -0.06 -0.04 2.34 2.43 3dyqA1 THR 467 H 0.07 0.54 -0.11 -0.55 8.28 8.23 3dyqA1 THR 467 HA 0.02 0.07 0.54 -0.75 4.39 4.27 3dyqA1 THR 467 HB 0.01 -0.05 0.04 -0.04 4.32 4.27 3dyqA1 THR 467 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 3dyqA1 VAL 468 H 0.07 0.54 -0.03 -0.55 8.24 8.27 3dyqA1 VAL 468 HA 0.16 -0.00 0.30 -0.75 4.13 3.83 3dyqA1 VAL 468 HB 0.04 0.07 0.10 -0.04 2.12 2.29 3dyqA1 VAL 468 HG13 0.23 -0.01 -0.12 -0.04 0.97 1.03 3dyqA1 VAL 468 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.77 3dyqA1 THR 469 H 0.10 0.33 -0.72 -0.55 8.28 7.44 3dyqA1 THR 469 HA 0.13 0.17 0.13 -0.75 4.39 4.07 3dyqA1 THR 469 HB 0.08 0.22 0.08 -0.04 4.32 4.66 3dyqA1 THR 469 HG23 0.07 -0.05 -0.02 -0.04 1.22 1.18 3dyqA1 LYS 470 H 0.02 0.38 -0.36 -0.55 8.42 7.90 3dyqA1 LYS 470 HA -0.02 -0.00 0.44 -0.75 4.32 3.99 3dyqA1 LYS 470 HB2 -0.08 0.17 0.11 -0.04 1.87 2.03 3dyqA1 LYS 470 HB3 -0.08 -0.04 0.03 -0.04 1.79 1.66 3dyqA1 LYS 470 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.39 3dyqA1 LYS 470 HG3 0.00 0.17 0.13 -0.04 1.46 1.72 3dyqA1 LYS 470 HD2 -0.07 -0.01 0.05 -0.04 1.69 1.62 3dyqA1 LYS 470 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 3dyqA1 LYS 470 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 3dyqA1 LYS 470 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3dyqA1 LEU 471 H -0.13 0.37 -0.29 -0.55 8.37 7.77 3dyqA1 LEU 471 HA -0.30 0.08 0.73 -0.75 4.35 4.10 3dyqA1 LEU 471 HB2 -0.36 0.11 0.12 -0.04 1.64 1.48 3dyqA1 LEU 471 HB3 -1.47 -0.02 -0.11 -0.04 1.64 -0.00 3dyqA1 LEU 471 HG -0.64 -0.05 -0.02 -0.04 1.64 0.90 3dyqA1 LEU 471 HD13 -0.42 -0.00 -0.07 -0.04 0.93 0.39 3dyqA1 LEU 471 HD23 -0.64 -0.01 -0.06 -0.04 0.89 0.14 3dyqA1 PHE 472 H -0.02 0.44 -0.05 -0.55 8.34 8.16 3dyqA1 PHE 472 HA 0.04 0.18 0.84 -0.75 4.62 4.92 3dyqA1 PHE 472 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 3dyqA1 PHE 472 HB3 0.04 -0.05 0.04 -0.04 3.06 3.04 3dyqA1 PHE 472 HD2 0.04 0.03 0.00 -0.04 7.28 7.31 3dyqA1 PHE 472 HE2 0.06 -0.00 -0.05 -0.04 7.38 7.35 3dyqA1 PHE 472 HZ 0.23 -0.06 -0.07 -0.04 7.32 7.38 3dyqA1 PRO 473 HA 0.07 0.17 0.46 -0.51 4.44 4.63 3dyqA1 PRO 473 HB2 0.05 -0.03 0.00 -0.04 2.28 2.26 3dyqA1 PRO 473 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 3dyqA1 PRO 473 HG2 0.04 0.01 0.05 -0.04 2.03 2.08 3dyqA1 PRO 473 HG3 0.02 0.16 0.01 -0.04 2.03 2.18 3dyqA1 PRO 473 HD2 0.09 0.04 0.17 -0.04 3.68 3.94 3dyqA1 PRO 473 HD3 0.02 0.35 -0.19 -0.04 3.65 3.78 3dyqA1 MET 474 H 0.10 0.22 -0.14 -0.55 8.47 8.10 3dyqA1 MET 474 HA 0.04 0.02 0.47 -0.75 4.52 4.29 3dyqA1 MET 474 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 3dyqA1 MET 474 HB3 0.05 0.01 0.12 -0.04 2.03 2.18 3dyqA1 MET 474 HG2 0.07 -0.03 -0.23 -0.04 2.63 2.39 3dyqA1 MET 474 HG3 0.05 0.39 0.02 -0.04 2.56 2.98 3dyqA1 MET 474 HE3 0.09 0.03 0.06 -0.04 2.10 2.23 3dyqA1 VAL 475 H 0.11 0.46 -0.54 -0.55 8.24 7.73 3dyqA1 VAL 475 HA 0.02 0.03 0.39 -0.75 4.13 3.82 3dyqA1 VAL 475 HB 0.14 0.31 0.07 -0.04 2.12 2.60 3dyqA1 VAL 475 HG13 0.15 -0.02 -0.12 -0.04 0.97 0.94 3dyqA1 VAL 475 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.95 3dyqA1 GLU 476 H 0.03 0.66 -0.22 -0.55 8.60 8.51 3dyqA1 GLU 476 HA -0.10 0.01 0.28 -0.75 4.29 3.73 3dyqA1 GLU 476 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 3dyqA1 GLU 476 HB3 0.03 0.08 0.17 -0.04 1.99 2.23 3dyqA1 GLU 476 HG2 0.01 -0.02 -0.28 -0.04 2.34 2.01 3dyqA1 GLU 476 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.23 3dyqA1 GLU 477 H -0.03 0.25 -0.10 -0.55 8.60 8.18 3dyqA1 GLU 477 HA -0.08 0.03 0.38 -0.75 4.29 3.87 3dyqA1 GLU 477 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3dyqA1 GLU 477 HB3 -0.01 0.09 0.13 -0.04 1.99 2.17 3dyqA1 GLU 477 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.17 3dyqA1 GLU 477 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 3dyqA1 ILE 478 H -0.07 0.31 -0.19 -0.55 8.25 7.76 3dyqA1 ILE 478 HA -0.06 0.06 0.32 -0.75 4.18 3.74 3dyqA1 ILE 478 HB -0.05 0.04 0.07 -0.04 1.89 1.91 3dyqA1 ILE 478 HG12 -0.01 0.19 0.08 -0.04 1.49 1.70 3dyqA1 ILE 478 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 3dyqA1 ILE 478 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.79 3dyqA1 ILE 478 HD13 -0.02 -0.05 -0.13 -0.04 0.88 0.64 3dyqA1 MET 479 H -0.18 0.33 -0.14 -0.55 8.47 7.93 3dyqA1 MET 479 HA -0.27 0.26 0.99 -0.75 4.52 4.75 3dyqA1 MET 479 HB2 -0.22 0.10 0.09 -0.04 2.15 2.08 3dyqA1 MET 479 HB3 -0.63 -0.03 0.01 -0.04 2.03 1.34 3dyqA1 MET 479 HG2 -0.19 0.08 -0.13 -0.04 2.63 2.35 3dyqA1 MET 479 HG3 -0.12 -0.18 -0.52 -0.04 2.56 1.70 3dyqA1 MET 479 HE3 -0.02 0.00 -0.06 -0.04 2.10 1.98 3dyqA1 LEU 480 H -0.35 0.37 0.20 -0.55 8.37 8.05 3dyqA1 LEU 480 HA -0.55 0.04 0.58 -0.75 4.35 3.66 3dyqA1 LEU 480 HB2 -0.41 0.06 0.27 -0.04 1.64 1.51 3dyqA1 LEU 480 HB3 -1.35 -0.02 0.02 -0.04 1.64 0.25 3dyqA1 LEU 480 HG -0.08 -0.04 -0.01 -0.04 1.64 1.47 3dyqA1 LEU 480 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 3dyqA1 LEU 480 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 3dyqA1 GLN 481 H -0.53 0.34 -0.15 -0.55 8.47 7.57 3dyqA1 GLN 481 HA -0.63 -0.03 0.29 -0.75 4.36 3.24 3dyqA1 GLN 481 HB2 -0.20 0.38 0.15 -0.04 2.15 2.44 3dyqA1 GLN 481 HB3 -0.07 -0.05 -0.03 -0.04 2.02 1.83 3dyqA1 GLN 481 HG2 0.21 -0.08 0.03 -0.04 2.40 2.52 3dyqA1 GLN 481 HG3 -0.13 -0.02 0.01 -0.04 2.39 2.20 3dyqA1 GLN 481 HE21 0.06 -0.03 0.02 -0.04 6.97 6.97 3dyqA1 GLN 481 HE22 0.11 -0.03 -0.03 -0.04 7.69 7.71 3dyqA1 PRO 482 HA -0.04 -0.07 0.44 -0.51 4.44 4.26 3dyqA1 PRO 482 HB2 -0.11 0.15 0.03 -0.04 2.28 2.30 3dyqA1 PRO 482 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 3dyqA1 PRO 482 HG2 -0.16 0.22 0.22 -0.04 2.03 2.27 3dyqA1 PRO 482 HG3 -0.09 -0.04 0.09 -0.04 2.03 1.95 3dyqA1 PRO 482 HD2 -0.28 -0.11 -0.56 -0.04 3.68 2.69 3dyqA1 PRO 482 HD3 -0.16 0.17 -0.05 -0.04 3.65 3.56 3dyqA1 LEU 483 H -0.28 0.39 -0.42 -0.55 8.37 7.51 3dyqA1 LEU 483 HA -0.03 0.03 0.44 -0.75 4.35 4.04 3dyqA1 LEU 483 HB2 -0.32 0.17 0.17 -0.04 1.64 1.61 3dyqA1 LEU 483 HB3 -0.06 -0.12 -0.00 -0.04 1.64 1.42 3dyqA1 LEU 483 HG -0.30 0.27 0.05 -0.04 1.64 1.61 3dyqA1 LEU 483 HD13 -0.29 -0.04 -0.14 -0.04 0.93 0.41 3dyqA1 LEU 483 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.59 3dyqA1 TRP 484 H -0.22 0.67 -0.02 -0.55 7.97 7.85 3dyqA1 TRP 484 HA -0.01 -0.02 0.47 -0.75 4.62 4.31 3dyqA1 TRP 484 HB2 -0.01 0.12 0.16 -0.04 3.23 3.46 3dyqA1 TRP 484 HB3 -0.00 -0.09 0.01 -0.04 3.23 3.11 3dyqA1 TRP 484 HD1 -0.01 -0.06 -0.04 -0.04 7.22 7.06 3dyqA1 TRP 484 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 3dyqA1 TRP 484 HE3 -0.00 -0.01 -0.01 -0.04 7.59 7.53 3dyqA1 TRP 484 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 3dyqA1 TRP 484 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 3dyqA1 TRP 484 HH2 0.01 -0.02 -0.06 -0.04 7.19 7.08 3dyqA1 GLU 485 H 0.14 0.65 -0.09 -0.55 8.60 8.76 3dyqA1 GLU 485 HA 0.10 -0.01 0.44 -0.75 4.29 4.06 3dyqA1 GLU 485 HB2 0.04 0.18 0.17 -0.04 2.09 2.44 3dyqA1 GLU 485 HB3 0.03 -0.10 0.04 -0.04 1.99 1.92 3dyqA1 GLU 485 HG2 0.09 -0.07 0.02 -0.04 2.34 2.34 3dyqA1 GLU 485 HG3 0.12 0.18 0.03 -0.04 2.34 2.63 3dyqA1 SER 486 H 0.06 0.68 -0.13 -0.55 8.46 8.52 3dyqA1 SER 486 HA -0.03 -0.04 0.46 -0.75 4.49 4.12 3dyqA1 SER 486 HB2 0.06 0.25 0.15 -0.04 3.95 4.38 3dyqA1 SER 486 HB3 0.13 0.04 0.15 -0.04 3.93 4.21 3dyqA1 ARG 487 H 0.13 0.77 0.01 -0.55 8.46 8.82 3dyqA1 ARG 487 HA 0.17 -0.05 0.41 -0.75 4.34 4.12 3dyqA1 ARG 487 HB2 0.12 0.03 0.14 -0.04 1.90 2.14 3dyqA1 ARG 487 HB3 0.14 0.21 0.22 -0.04 1.80 2.33 3dyqA1 ARG 487 HG2 0.06 -0.07 -0.20 -0.04 1.67 1.42 3dyqA1 ARG 487 HG3 0.04 -0.04 0.05 -0.04 1.67 1.68 3dyqA1 ARG 487 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 3dyqA1 ARG 487 HD3 0.06 0.01 -0.00 -0.04 3.22 3.25 3dyqA1 ASP 488 H 0.09 0.51 -0.33 -0.55 8.40 8.12 3dyqA1 ASP 488 HA 0.05 -0.01 0.27 -0.75 4.63 4.19 3dyqA1 ASP 488 HB2 0.05 0.15 0.15 -0.04 2.71 3.01 3dyqA1 ASP 488 HB3 0.03 -0.07 0.01 -0.04 2.70 2.62 3dyqA1 ARG 489 H -0.00 0.54 -0.08 -0.55 8.46 8.36 3dyqA1 ARG 489 HA -0.04 0.01 0.61 -0.75 4.34 4.17 3dyqA1 ARG 489 HB2 -0.08 0.00 0.14 -0.04 1.90 1.92 3dyqA1 ARG 489 HB3 -0.17 0.15 0.24 -0.04 1.80 1.98 3dyqA1 ARG 489 HG2 -0.47 -0.02 -0.23 -0.04 1.67 0.91 3dyqA1 ARG 489 HG3 -0.15 -0.08 0.02 -0.04 1.67 1.42 3dyqA1 ARG 489 HD2 -0.11 0.01 0.01 -0.04 3.22 3.09 3dyqA1 ARG 489 HD3 -0.22 0.02 0.00 -0.04 3.22 2.99 3dyqA1 TYR 490 H 0.02 0.77 -0.03 -0.55 8.29 8.50 3dyqA1 TYR 490 HA 0.04 -0.05 0.51 -0.75 4.56 4.31 3dyqA1 TYR 490 HB2 0.05 0.19 0.15 -0.04 3.06 3.41 3dyqA1 TYR 490 HB3 0.05 -0.05 0.10 -0.04 2.98 3.04 3dyqA1 TYR 490 HD2 0.05 -0.01 -0.08 -0.04 7.15 7.07 3dyqA1 TYR 490 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.79 3dyqA1 GLU 491 H 0.12 0.59 -0.15 -0.55 8.60 8.61 3dyqA1 GLU 491 HA 0.09 -0.03 0.43 -0.75 4.29 4.03 3dyqA1 GLU 491 HB2 0.06 0.14 0.18 -0.04 2.09 2.43 3dyqA1 GLU 491 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 3dyqA1 GLU 491 HG2 0.06 -0.05 0.03 -0.04 2.34 2.35 3dyqA1 GLU 491 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 3dyqA1 GLU 492 H 0.04 0.49 -0.15 -0.55 8.60 8.43 3dyqA1 GLU 492 HA 0.03 0.02 0.54 -0.75 4.29 4.13 3dyqA1 GLU 492 HB2 0.00 0.15 0.27 -0.04 2.09 2.47 3dyqA1 GLU 492 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 3dyqA1 GLU 492 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 3dyqA1 GLU 492 HG3 0.01 0.08 0.10 -0.04 2.34 2.49 3dyqA1 LEU 493 H 0.05 0.64 -0.06 -0.55 8.37 8.45 3dyqA1 LEU 493 HA 0.04 0.02 0.37 -0.75 4.35 4.02 3dyqA1 LEU 493 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 3dyqA1 LEU 493 HB3 0.16 0.09 0.19 -0.04 1.64 2.04 3dyqA1 LEU 493 HG 0.11 -0.08 -0.20 -0.04 1.64 1.43 3dyqA1 LEU 493 HD13 0.05 -0.00 0.06 -0.04 0.93 1.00 3dyqA1 LEU 493 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.03 3dyqA1 LYS 494 H 0.10 0.71 -0.12 -0.55 8.42 8.56 3dyqA1 LYS 494 HA 0.07 -0.07 0.56 -0.75 4.32 4.13 3dyqA1 LYS 494 HB2 0.09 -0.02 0.06 -0.04 1.87 1.96 3dyqA1 LYS 494 HB3 0.07 0.21 0.09 -0.04 1.79 2.12 3dyqA1 LYS 494 HG2 0.05 0.02 -0.23 -0.04 1.46 1.26 3dyqA1 LYS 494 HG3 0.06 -0.10 -0.01 -0.04 1.46 1.37 3dyqA1 LYS 494 HD2 0.07 -0.03 -0.08 -0.04 1.69 1.61 3dyqA1 LYS 494 HD3 0.06 0.06 -0.06 -0.04 1.68 1.70 3dyqA1 LYS 494 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.91 3dyqA1 LYS 494 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 3dyqA1 ARG 495 H 0.05 0.50 -0.18 -0.55 8.46 8.28 3dyqA1 ARG 495 HA 0.03 -0.00 0.42 -0.75 4.34 4.03 3dyqA1 ARG 495 HB2 0.03 0.14 0.27 -0.04 1.90 2.30 3dyqA1 ARG 495 HB3 0.03 0.02 0.11 -0.04 1.80 1.92 3dyqA1 ARG 495 HG2 0.02 -0.04 0.06 -0.04 1.67 1.68 3dyqA1 ARG 495 HG3 0.03 -0.02 0.08 -0.04 1.67 1.71 3dyqA1 ARG 495 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 3dyqA1 ARG 495 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 3dyqA1 ILE 496 H 0.04 0.32 -0.41 -0.55 8.25 7.64 3dyqA1 ILE 496 HA 0.02 0.07 0.37 -0.75 4.18 3.89 3dyqA1 ILE 496 HB 0.02 0.09 0.12 -0.04 1.89 2.08 3dyqA1 ILE 496 HG12 0.01 -0.01 0.00 -0.04 1.49 1.46 3dyqA1 ILE 496 HG13 0.01 -0.02 0.04 -0.04 1.21 1.21 3dyqA1 ILE 496 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.80 3dyqA1 ILE 496 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 3dyqA1 ASP 497 H 0.04 0.67 0.16 -0.55 8.40 8.72 3dyqA1 ASP 497 HA 0.03 0.02 0.55 -0.75 4.63 4.49 3dyqA1 ASP 497 HB2 0.05 0.05 0.20 -0.04 2.71 2.97 3dyqA1 ASP 497 HB3 0.04 -0.01 -0.09 -0.04 2.70 2.61 3dyqA1 ASP 498 H 0.04 0.54 -0.29 -0.55 8.40 8.14 3dyqA1 ASP 498 HA 0.03 0.04 0.39 -0.75 4.63 4.34 3dyqA1 ASP 498 HB2 0.03 0.17 0.13 -0.04 2.71 3.00 3dyqA1 ASP 498 HB3 0.03 -0.01 -0.06 -0.04 2.70 2.62 3dyqA1 ALA 499 H 0.02 0.44 -0.03 -0.55 8.40 8.29 3dyqA1 ALA 499 HA 0.02 0.03 0.40 -0.75 4.34 4.03 3dyqA1 ALA 499 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 3dyqA1 MET 500 H 0.02 0.36 -0.49 -0.55 8.47 7.82 3dyqA1 MET 500 HA 0.01 -0.04 0.17 -0.75 4.52 3.92 3dyqA1 MET 500 HB2 0.02 0.18 0.19 -0.04 2.15 2.49 3dyqA1 MET 500 HB3 0.02 0.06 0.16 -0.04 2.03 2.23 3dyqA1 MET 500 HG2 0.01 -0.04 0.03 -0.04 2.63 2.58 3dyqA1 MET 500 HG3 0.01 -0.02 0.06 -0.04 2.56 2.57 3dyqA1 MET 500 HE3 0.01 0.02 -0.03 -0.04 2.10 2.07 3dyqA1 LYS 501 H 0.02 0.40 -0.19 -0.55 8.42 8.09 3dyqA1 LYS 501 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 3dyqA1 LYS 501 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 3dyqA1 LYS 501 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 3dyqA1 LYS 501 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.36 3dyqA1 LYS 501 HG3 0.02 0.17 0.09 -0.04 1.46 1.71 3dyqA1 LYS 501 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 3dyqA1 LYS 501 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 3dyqA1 LYS 501 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3dyqA1 LYS 501 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3dyqA1 GLU 502 H 0.01 0.44 -0.63 -0.55 8.60 7.87 3dyqA1 GLU 502 HA 0.01 0.00 0.65 -0.75 4.29 4.20 3dyqA1 GLU 502 HB2 0.01 0.03 0.13 -0.04 2.09 2.23 3dyqA1 GLU 502 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 3dyqA1 GLU 502 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 3dyqA1 GLU 502 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 3dyqA1 LEU 503 H 0.01 0.21 0.06 -0.55 8.37 8.11 3dyqA1 LEU 503 HA 0.01 0.02 0.35 -0.75 4.35 3.96 3dyqA1 LEU 503 HB2 0.01 0.13 0.13 -0.04 1.64 1.86 3dyqA1 LEU 503 HB3 0.01 -0.13 0.17 -0.04 1.64 1.64 3dyqA1 LEU 503 HG 0.01 0.14 0.13 -0.04 1.64 1.88 3dyqA1 LEU 503 HD13 0.01 -0.03 0.05 -0.04 0.93 0.91 3dyqA1 LEU 503 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 3dyqA1 GLN 504 H 0.00 -0.03 0.03 -0.55 8.47 7.93 3dyqA1 GLN 504 HA 0.00 -0.09 0.31 -0.75 4.36 3.83 3dyqA1 GLN 504 HB2 0.01 0.36 -0.01 -0.04 2.15 2.47 3dyqA1 GLN 504 HB3 0.00 -0.17 0.13 -0.04 2.02 1.94 3dyqA1 GLN 504 HG2 0.00 -0.08 -0.06 -0.04 2.40 2.23 3dyqA1 GLN 504 HG3 0.01 -0.01 -0.48 -0.04 2.39 1.86 3dyqA1 GLN 504 HE21 0.01 -0.07 -0.12 -0.04 6.97 6.75 3dyqA1 GLN 504 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.55 3dyqA1 LYS 505 H 0.00 -0.02 0.06 -0.55 8.42 7.90 3dyqA1 LYS 505 HA 0.00 -0.02 0.20 -0.75 4.32 3.74 3dyqA1 LYS 505 HB2 0.01 0.02 -0.16 -0.04 1.87 1.70 3dyqA1 LYS 505 HB3 0.01 0.31 -0.31 -0.04 1.79 1.76 3dyqA1 LYS 505 HG2 0.00 -0.09 0.03 -0.04 1.46 1.37 3dyqA1 LYS 505 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 3dyqA1 LYS 505 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3dyqA1 LYS 505 HD3 0.01 0.06 0.04 -0.04 1.68 1.74 3dyqA1 LYS 505 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3dyqA1 LYS 505 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95