============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. PHE 13 1.000 36.796 25.647 39.191 -99.200 -91.000 HIS 15 0.900 25.933 23.398 31.970 -99.200 -91.000 PHE 22 1.000 26.050 16.941 37.476 -99.200 -91.000 TRP 24 1.040 33.317 17.900 33.161 -99.200 -91.000 TRP6 24 1.020 34.097 20.055 33.729 -99.200 -91.000 TRP 33 1.040 39.860 18.377 31.132 -99.200 -91.000 TRP6 33 1.020 39.080 16.302 30.316 -99.200 -91.000 TYR 34 0.840 36.061 23.987 25.655 -99.200 -91.000 HIS 35 0.900 30.875 22.238 32.642 -99.200 -91.000 PHE 36 1.000 30.352 14.988 26.217 -99.200 -91.000 PHE 44 1.000 24.868 15.219 15.145 -99.200 -91.000 TYR 46 0.840 27.844 14.874 23.583 -99.200 -91.000 TYR 47 0.840 29.045 7.408 17.474 -99.200 -91.000 TYR 49 0.840 33.645 15.126 15.658 -99.200 -91.000 PHE 52 1.000 35.921 19.090 21.039 -99.200 -91.000 PHE 53 1.000 42.006 18.972 16.199 -99.200 -91.000 HIS 60 0.900 45.011 27.189 16.884 -99.200 -91.000 HIS 63 0.900 35.411 21.860 10.324 -99.200 -91.000 TYR 67 0.840 37.171 7.361 17.219 -99.200 -91.000 HIS 73 0.900 31.796 -6.075 9.847 -99.200 -91.000 TYR 75 0.840 24.086 -2.558 15.971 -99.200 -91.000 TRP 77 1.040 30.117 3.901 12.857 -99.200 -91.000 TRP6 77 1.020 31.798 5.556 12.649 -99.200 -91.000 TYR 78 0.840 33.078 3.570 17.626 -99.200 -91.000 HIS 84 0.900 37.230 -10.382 15.874 -99.200 -91.000 TRP 94 1.040 21.190 -6.903 7.966 -99.200 -91.000 TRP6 94 1.020 19.113 -5.815 7.641 -99.200 -91.000 PHE 98 1.000 15.838 -5.892 4.383 -99.200 -91.000 TYR 120 0.840 -15.503 10.131 0.258 -99.200 -91.000 PHE 122 1.000 -10.594 3.417 7.099 -99.200 -91.000 PHE 126 1.000 -12.187 0.948 10.811 -99.200 -91.000 TRP 135 1.040 -8.273 -1.307 12.593 -99.200 -91.000 TRP6 135 1.020 -7.249 0.728 13.195 -99.200 -91.000 PHE 139 1.000 -8.916 -1.561 6.755 -99.200 -91.000 PHE 156 1.000 4.700 21.510 5.605 -99.200 -91.000 TYR 169 0.840 11.089 21.152 18.679 -99.200 -91.000 TYR 177 0.840 24.727 3.609 7.663 -99.200 -91.000 TYR 182 0.840 23.896 8.825 19.634 -99.200 -91.000 PHE 189 1.000 16.845 15.036 9.644 -99.200 -91.000 PHE 193 1.000 15.914 14.950 4.121 -99.200 -91.000 TYR 203 0.840 22.903 11.338 11.712 -99.200 -91.000 PHE 205 1.000 12.822 14.628 12.231 -99.200 -91.000 PHE 210 1.000 2.668 17.877 14.271 -99.200 -91.000 PHE 225 1.000 -9.966 5.790 11.563 -99.200 -91.000 TRP 236 1.040 -5.078 15.289 29.414 -99.200 -91.000 TRP6 236 1.020 -4.711 12.985 29.804 -99.200 -91.000 TYR 244 0.840 -10.286 24.063 30.201 -99.200 -91.000 TYR 253 0.840 -6.839 20.761 34.629 -99.200 -91.000 PHE 265 1.000 5.463 10.975 18.032 -99.200 -91.000 TYR 274 0.840 15.836 -2.414 9.080 -99.200 -91.000 PHE 277 1.000 10.836 -7.203 11.385 -99.200 -91.000 HIS 278 0.900 8.851 -0.386 15.722 -99.200 -91.000 PHE 281 1.000 5.084 5.152 22.087 -99.200 -91.000 TYR 287 0.840 -2.313 9.992 12.498 -99.200 -91.000 TYR 288 0.840 4.553 5.884 8.525 -99.200 -91.000 HIS 289 0.900 -0.847 11.555 3.841 -99.200 -91.000 PHE 297 1.000 5.388 1.126 7.600 -99.200 -91.000 TYR 298 0.840 10.722 -4.691 4.817 -99.200 -91.000 PHE 307 1.000 2.015 -9.975 20.088 -99.200 -91.000 TYR 310 0.840 9.058 -7.794 19.125 -99.200 -91.000 HIS 313 0.900 14.682 -10.012 16.826 -99.200 -91.000 TRP 322 1.040 15.228 -8.549 8.873 -99.200 -91.000 TRP6 322 1.020 13.627 -9.275 7.295 -99.200 -91.000 PHE 323 1.000 10.201 -11.287 14.276 -99.200 -91.000 TRP 348 1.040 -1.328 -5.838 12.705 -99.200 -91.000 TRP6 348 1.020 -1.021 -7.322 10.896 -99.200 -91.000 HIS 350 0.900 5.411 -1.253 13.098 -99.200 -91.000 PHE 361 1.000 3.540 16.401 8.951 -99.200 -91.000 PHE 365 1.000 -5.286 5.554 16.697 -99.200 -91.000 HIS 367 0.900 -8.677 1.346 18.754 -99.200 -91.000 TYR 378 0.840 1.608 -2.024 31.002 -99.200 -91.000 HIS 379 0.900 -0.666 -8.316 30.206 -99.200 -91.000 PHE 394 1.000 14.067 5.100 23.505 -99.200 -91.000 TYR 395 0.840 9.553 0.416 26.994 -99.200 -91.000 PHE 396 1.000 0.334 5.591 25.323 -99.200 -91.000 PHE 399 1.000 -0.843 0.868 28.874 -99.200 -91.000 HIS 403 0.900 -5.065 1.851 30.175 -99.200 -91.000 TRP 404 1.040 -5.128 3.337 38.122 -99.200 -91.000 TRP6 404 1.020 -6.620 2.146 39.497 -99.200 -91.000 TYR 406 0.840 -11.606 5.847 28.414 -99.200 -91.000 TRP 433 1.040 -21.299 -5.472 30.400 -99.200 -91.000 TRP6 433 1.020 -21.204 -5.023 32.718 -99.200 -91.000 TRP 446 1.040 -2.159 -2.885 35.675 -99.200 -91.000 TRP6 446 1.020 -3.076 -1.100 34.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n9qA1 PRO 192 HA -0.14 -0.07 0.19 -0.51 4.44 3.90 3n9qA1 PRO 192 HB2 -0.64 -0.02 -0.00 -0.04 2.28 1.58 3n9qA1 PRO 192 HB3 -0.70 0.01 -0.01 -0.04 2.02 1.28 3n9qA1 PRO 192 HG2 -0.28 -0.01 0.02 -0.04 2.03 1.72 3n9qA1 PRO 192 HG3 -0.24 0.01 0.02 -0.04 2.03 1.77 3n9qA1 PRO 192 HD2 -0.10 -0.02 0.01 -0.04 3.68 3.52 3n9qA1 PRO 192 HD3 -0.10 0.00 0.01 -0.04 3.65 3.51 3n9qA1 LYS 193 H -0.00 0.11 0.07 -0.55 8.42 8.05 3n9qA1 LYS 193 HA 0.05 0.11 0.47 -0.75 4.32 4.19 3n9qA1 LYS 193 HB2 0.02 -0.00 0.14 -0.04 1.87 1.98 3n9qA1 LYS 193 HB3 0.04 -0.06 0.07 -0.04 1.79 1.79 3n9qA1 LYS 193 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 3n9qA1 LYS 193 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 3n9qA1 LYS 193 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 3n9qA1 LYS 193 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 3n9qA1 LYS 193 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3n9qA1 LYS 193 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3n9qA1 GLU 194 H 0.09 0.18 0.18 -0.55 8.60 8.51 3n9qA1 GLU 194 HA 0.19 0.11 0.25 -0.75 4.29 4.09 3n9qA1 GLU 194 HB2 0.06 -0.04 0.12 -0.04 2.09 2.19 3n9qA1 GLU 194 HB3 0.05 0.05 -0.02 -0.04 1.99 2.02 3n9qA1 GLU 194 HG2 0.10 0.02 0.08 -0.04 2.34 2.50 3n9qA1 GLU 194 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 3n9qA1 SER 195 H 0.07 -0.01 -0.40 -0.55 8.46 7.57 3n9qA1 SER 195 HA 0.07 0.08 0.42 -0.75 4.49 4.31 3n9qA1 SER 195 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.93 3n9qA1 SER 195 HB3 0.12 0.07 0.03 -0.04 3.93 4.11 3n9qA1 ASP 196 H 0.08 0.52 -0.29 -0.55 8.40 8.16 3n9qA1 ASP 196 HA -0.21 0.08 0.38 -0.75 4.63 4.12 3n9qA1 ASP 196 HB2 0.10 0.06 0.05 -0.04 2.71 2.89 3n9qA1 ASP 196 HB3 -0.22 -0.01 0.15 -0.04 2.70 2.59 3n9qA1 ARG 197 H -0.03 0.42 -0.71 -0.55 8.46 7.59 3n9qA1 ARG 197 HA -0.40 0.14 0.70 -0.75 4.34 4.03 3n9qA1 ARG 197 HB2 -0.67 -0.06 -0.13 -0.04 1.90 1.00 3n9qA1 ARG 197 HB3 -0.19 0.10 0.01 -0.04 1.80 1.68 3n9qA1 ARG 197 HG2 -0.24 0.05 -0.37 -0.04 1.67 1.07 3n9qA1 ARG 197 HG3 -0.68 -0.08 -0.44 -0.04 1.67 0.43 3n9qA1 ARG 197 HD2 -0.12 -0.03 -0.12 -0.04 3.22 2.91 3n9qA1 ARG 197 HD3 -0.14 0.09 -0.12 -0.04 3.22 3.00 3n9qA1 CYS 198 H -0.03 0.61 0.19 -0.55 8.50 8.72 3n9qA1 CYS 198 HA 0.01 0.49 0.51 -0.75 4.58 4.84 3n9qA1 CYS 198 HB2 -0.94 0.04 0.01 -0.04 2.97 2.04 3n9qA1 CYS 198 HB3 -0.32 -0.01 0.12 -0.04 2.97 2.73 3n9qA1 GLY 199 H -0.49 0.50 0.25 -0.55 8.43 8.15 3n9qA1 GLY 199 HA2 -0.11 0.09 0.50 -0.51 4.01 3.99 3n9qA1 GLY 199 HA3 -0.35 0.00 0.40 -0.51 4.01 3.55 3n9qA1 GLY 200 H -0.04 0.42 -1.07 -0.55 8.43 7.20 3n9qA1 GLY 200 HA2 0.17 0.18 0.31 -0.51 4.01 4.16 3n9qA1 GLY 200 HA3 0.07 -0.09 0.32 -0.51 4.01 3.80 3n9qA1 CYS 201 H 0.03 0.15 0.06 -0.55 8.50 8.19 3n9qA1 CYS 201 HA 0.01 0.12 0.30 -0.75 4.58 4.26 3n9qA1 CYS 201 HB2 0.06 0.09 0.09 -0.04 2.97 3.17 3n9qA1 CYS 201 HB3 0.07 -0.13 0.17 -0.04 2.97 3.04 3n9qA1 GLY 202 H -0.01 0.07 -0.04 -0.55 8.43 7.90 3n9qA1 GLY 202 HA2 -0.08 0.39 0.40 -0.51 4.01 4.21 3n9qA1 GLY 202 HA3 -0.04 -0.02 0.21 -0.51 4.01 3.65 3n9qA1 LYS 203 H -0.04 -0.06 -0.16 -0.55 8.42 7.61 3n9qA1 LYS 203 HA -0.04 0.18 0.87 -0.75 4.32 4.58 3n9qA1 LYS 203 HB2 0.10 -0.09 -0.06 -0.04 1.87 1.78 3n9qA1 LYS 203 HB3 0.14 -0.14 0.13 -0.04 1.79 1.87 3n9qA1 LYS 203 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 3n9qA1 LYS 203 HG3 0.02 0.36 -0.19 -0.04 1.46 1.61 3n9qA1 LYS 203 HD2 -0.02 -0.11 0.03 -0.04 1.69 1.55 3n9qA1 LYS 203 HD3 0.03 0.04 0.04 -0.04 1.68 1.75 3n9qA1 LYS 203 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3n9qA1 LYS 203 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3n9qA1 PHE 204 H 0.37 0.16 0.16 -0.55 8.34 8.48 3n9qA1 PHE 204 HA 0.41 0.27 0.87 -0.75 4.62 5.41 3n9qA1 PHE 204 HB2 0.14 -0.01 0.04 -0.04 3.15 3.28 3n9qA1 PHE 204 HB3 0.17 0.03 0.08 -0.04 3.06 3.30 3n9qA1 PHE 204 HD2 0.07 0.03 -0.08 -0.04 7.28 7.25 3n9qA1 PHE 204 HE2 0.03 0.06 -0.31 -0.04 7.38 7.13 3n9qA1 PHE 204 HZ 0.03 0.00 -0.20 -0.04 7.32 7.11 3n9qA1 THR 205 H 0.30 0.06 -0.01 -0.55 8.28 8.08 3n9qA1 THR 205 HA 0.31 0.15 0.76 -0.75 4.39 4.86 3n9qA1 THR 205 HB 0.18 -0.06 0.09 -0.04 4.32 4.48 3n9qA1 THR 205 HG23 0.23 0.12 -0.09 -0.04 1.22 1.44 3n9qA1 HIS 206 H -0.43 0.11 -0.00 -0.55 8.41 7.54 3n9qA1 HIS 206 HA -0.21 -0.02 0.43 -0.75 4.63 4.08 3n9qA1 HIS 206 HB2 -1.30 -0.03 0.11 -0.04 3.26 2.01 3n9qA1 HIS 206 HB3 -0.51 0.17 -0.01 -0.04 3.20 2.82 3n9qA1 HIS 206 HD2 -0.07 -0.05 0.03 -0.04 6.97 6.84 3n9qA1 HIS 206 HE1 -0.09 0.07 -0.04 -0.04 7.75 7.65 3n9qA1 GLU 207 H -0.56 0.04 0.15 -0.55 8.60 7.68 3n9qA1 GLU 207 HA -0.06 0.11 0.39 -0.75 4.29 3.98 3n9qA1 GLU 207 HB2 -0.06 0.03 0.01 -0.04 2.09 2.03 3n9qA1 GLU 207 HB3 -0.12 0.03 0.14 -0.04 1.99 2.00 3n9qA1 GLU 207 HG2 -0.60 -0.06 0.17 -0.04 2.34 1.80 3n9qA1 GLU 207 HG3 -0.10 -0.10 0.08 -0.04 2.34 2.18 3n9qA1 ASP 208 H 0.14 -0.06 -0.21 -0.55 8.40 7.72 3n9qA1 ASP 208 HA -0.01 0.10 0.15 -0.75 4.63 4.11 3n9qA1 ASP 208 HB2 -0.17 0.02 0.14 -0.04 2.71 2.65 3n9qA1 ASP 208 HB3 -0.11 0.02 0.15 -0.04 2.70 2.73 3n9qA1 LYS 235 HA -0.05 -0.00 0.18 -0.75 4.32 3.70 3n9qA1 LYS 235 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 3n9qA1 LYS 235 HB3 -0.04 -0.12 0.16 -0.04 1.79 1.74 3n9qA1 LYS 235 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 3n9qA1 LYS 235 HG3 -0.06 0.04 0.02 -0.04 1.46 1.42 3n9qA1 LYS 235 HD2 -0.07 0.01 0.01 -0.04 1.69 1.60 3n9qA1 LYS 235 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 3n9qA1 LYS 235 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.91 3n9qA1 LYS 235 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 3n9qA1 LYS 236 H -0.04 0.11 0.06 -0.55 8.42 8.00 3n9qA1 LYS 236 HA -0.08 0.10 0.50 -0.75 4.32 4.08 3n9qA1 LYS 236 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 3n9qA1 LYS 236 HB3 -0.07 -0.08 -0.06 -0.04 1.79 1.55 3n9qA1 LYS 236 HG2 -0.04 0.04 -0.00 -0.04 1.46 1.42 3n9qA1 LYS 236 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 3n9qA1 LYS 236 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 3n9qA1 LYS 236 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3n9qA1 LYS 236 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3n9qA1 LYS 236 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 3n9qA1 ASN 237 H -0.20 0.19 -1.45 -0.55 8.53 6.52 3n9qA1 ASN 237 HA -0.16 0.02 0.50 -0.75 4.76 4.37 3n9qA1 ASN 237 HB2 -0.78 -0.03 0.27 -0.04 2.88 2.30 3n9qA1 ASN 237 HB3 -0.55 0.14 0.26 -0.04 2.79 2.59 3n9qA1 ASN 237 HD21 -0.57 -0.06 -0.03 -0.04 7.03 6.33 3n9qA1 ASN 237 HD22 -0.63 0.36 -0.03 -0.04 7.74 7.41 3n9qA1 ASP 238 H -0.17 -0.09 -0.72 -0.55 8.40 6.88 3n9qA1 ASP 238 HA -0.08 0.03 0.20 -0.75 4.63 4.03 3n9qA1 ASP 238 HB2 0.01 0.04 -0.03 -0.04 2.71 2.69 3n9qA1 ASP 238 HB3 0.03 0.21 0.39 -0.04 2.70 3.29 3n9qA1 PHE 239 H 0.19 0.15 0.03 -0.55 8.34 8.16 3n9qA1 PHE 239 HA -0.03 0.16 0.72 -0.75 4.62 4.73 3n9qA1 PHE 239 HB2 0.08 -0.02 0.11 -0.04 3.15 3.28 3n9qA1 PHE 239 HB3 0.15 0.02 0.19 -0.04 3.06 3.38 3n9qA1 PHE 239 HD2 0.06 -0.06 -0.08 -0.04 7.28 7.16 3n9qA1 PHE 239 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.32 3n9qA1 PHE 239 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.26 3n9qA1 GLN 240 H 0.04 0.34 -0.02 -0.55 8.47 8.29 3n9qA1 GLN 240 HA 0.41 0.23 1.04 -0.75 4.36 5.28 3n9qA1 GLN 240 HB2 0.34 0.07 0.14 -0.04 2.15 2.65 3n9qA1 GLN 240 HB3 0.78 0.06 0.02 -0.04 2.02 2.85 3n9qA1 GLN 240 HG2 0.28 0.06 0.04 -0.04 2.40 2.74 3n9qA1 GLN 240 HG3 0.23 -0.04 -0.26 -0.04 2.39 2.29 3n9qA1 GLN 240 HE21 0.08 0.01 -0.00 -0.04 6.97 7.01 3n9qA1 GLN 240 HE22 0.13 0.03 -0.01 -0.04 7.69 7.80 3n9qA1 TRP 241 H 0.42 0.26 0.24 -0.55 7.97 8.34 3n9qA1 TRP 241 HA -0.11 0.06 1.16 -0.75 4.62 4.97 3n9qA1 TRP 241 HB2 -0.01 -0.01 -0.05 -0.04 3.23 3.11 3n9qA1 TRP 241 HB3 0.19 0.08 -0.05 -0.04 3.23 3.41 3n9qA1 TRP 241 HD1 0.06 -0.01 -0.15 -0.04 7.22 7.07 3n9qA1 TRP 241 HE1 0.16 0.06 -0.13 -0.04 10.20 10.25 3n9qA1 TRP 241 HE3 0.02 -0.06 -0.53 -0.04 7.59 6.98 3n9qA1 TRP 241 HZ2 0.27 0.20 0.01 -0.04 7.44 7.88 3n9qA1 TRP 241 HZ3 -0.23 -0.00 -0.38 -0.04 7.13 6.47 3n9qA1 TRP 241 HH2 0.05 0.10 0.06 -0.04 7.19 7.35 3n9qA1 ILE 242 H 0.05 0.67 0.27 -0.55 8.25 8.69 3n9qA1 ILE 242 HA 0.01 0.16 0.69 -0.75 4.18 4.28 3n9qA1 ILE 242 HB -1.01 0.03 -0.09 -0.04 1.89 0.78 3n9qA1 ILE 242 HG12 -0.21 0.09 -0.17 -0.04 1.49 1.16 3n9qA1 ILE 242 HG13 -0.16 0.03 0.10 -0.04 1.21 1.14 3n9qA1 ILE 242 HG23 -0.48 -0.02 -0.14 -0.04 0.93 0.26 3n9qA1 ILE 242 HD13 -0.53 -0.00 -0.07 -0.04 0.88 0.23 3n9qA1 GLY 243 H -0.17 0.19 0.10 -0.55 8.43 8.00 3n9qA1 GLY 243 HA2 -0.41 0.17 0.78 -0.51 4.01 4.05 3n9qA1 GLY 243 HA3 -1.19 0.07 0.19 -0.51 4.01 2.57 3n9qA1 CYS 244 H -0.12 0.56 0.13 -0.55 8.50 8.52 3n9qA1 CYS 244 HA 0.00 0.21 0.62 -0.75 4.58 4.65 3n9qA1 CYS 244 HB2 0.12 0.13 0.14 -0.04 2.97 3.32 3n9qA1 CYS 244 HB3 -0.02 -0.14 0.20 -0.04 2.97 2.97 3n9qA1 ASP 245 H -0.06 0.75 0.32 -0.55 8.40 8.87 3n9qA1 ASP 245 HA -0.04 0.17 0.61 -0.75 4.63 4.61 3n9qA1 ASP 245 HB2 -0.09 0.03 0.09 -0.04 2.71 2.70 3n9qA1 ASP 245 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 3n9qA1 SER 246 H 0.01 -0.19 -0.59 -0.55 8.46 7.14 3n9qA1 SER 246 HA 0.01 0.30 0.81 -0.75 4.49 4.85 3n9qA1 SER 246 HB2 -0.12 0.11 -0.05 -0.04 3.95 3.85 3n9qA1 SER 246 HB3 -0.04 -0.23 0.12 -0.04 3.93 3.74 3n9qA1 CYS 247 H -0.01 -0.00 0.11 -0.55 8.50 8.04 3n9qA1 CYS 247 HA -0.01 0.22 0.48 -0.75 4.58 4.52 3n9qA1 CYS 247 HB2 -0.00 0.08 0.13 -0.04 2.97 3.13 3n9qA1 CYS 247 HB3 0.02 0.04 0.06 -0.04 2.97 3.06 3n9qA1 GLN 248 H -0.07 -0.01 -0.28 -0.55 8.47 7.56 3n9qA1 GLN 248 HA -0.20 0.33 0.34 -0.75 4.36 4.07 3n9qA1 GLN 248 HB2 -0.06 0.12 0.05 -0.04 2.15 2.22 3n9qA1 GLN 248 HB3 -0.12 -0.05 0.12 -0.04 2.02 1.93 3n9qA1 GLN 248 HG2 -0.04 0.06 -0.56 -0.04 2.40 1.82 3n9qA1 GLN 248 HG3 -0.04 -0.03 -0.13 -0.04 2.39 2.15 3n9qA1 GLN 248 HE21 -0.02 -0.01 -0.25 -0.04 6.97 6.65 3n9qA1 GLN 248 HE22 -0.02 0.38 -0.30 -0.04 7.69 7.71 3n9qA1 THR 249 H -0.08 -0.11 -0.46 -0.55 8.28 7.08 3n9qA1 THR 249 HA -0.09 0.23 0.75 -0.75 4.39 4.53 3n9qA1 THR 249 HB -0.12 0.13 0.15 -0.04 4.32 4.44 3n9qA1 THR 249 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 3n9qA1 TRP 250 H 0.14 0.33 0.22 -0.55 7.97 8.11 3n9qA1 TRP 250 HA 0.08 0.11 0.72 -0.75 4.62 4.77 3n9qA1 TRP 250 HB2 -0.03 0.13 0.01 -0.04 3.23 3.29 3n9qA1 TRP 250 HB3 0.24 -0.03 -0.17 -0.04 3.23 3.23 3n9qA1 TRP 250 HD1 -0.10 0.17 0.01 -0.04 7.22 7.27 3n9qA1 TRP 250 HE1 -0.08 -0.01 -0.05 -0.04 10.20 10.02 3n9qA1 TRP 250 HE3 0.11 -0.02 -0.39 -0.04 7.59 7.25 3n9qA1 TRP 250 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.31 3n9qA1 TRP 250 HZ3 -0.00 0.03 -0.19 -0.04 7.13 6.93 3n9qA1 TRP 250 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 3n9qA1 TYR 251 H 0.47 0.69 0.28 -0.55 8.29 9.18 3n9qA1 TYR 251 HA 0.04 0.01 0.85 -0.75 4.56 4.71 3n9qA1 TYR 251 HB2 0.07 0.07 -0.00 -0.04 3.06 3.16 3n9qA1 TYR 251 HB3 0.02 0.05 -0.26 -0.04 2.98 2.76 3n9qA1 TYR 251 HD2 0.11 0.05 -0.19 -0.04 7.15 7.08 3n9qA1 TYR 251 HE2 0.03 0.12 -0.01 -0.04 6.85 6.95 3n9qA1 HIS 252 H -0.35 0.07 0.08 -0.55 8.41 7.66 3n9qA1 HIS 252 HA -0.65 0.26 0.78 -0.75 4.63 4.27 3n9qA1 HIS 252 HB2 -0.17 -0.16 0.11 -0.04 3.26 3.00 3n9qA1 HIS 252 HB3 -0.45 0.06 0.10 -0.04 3.20 2.88 3n9qA1 HIS 252 HD2 -2.83 0.10 -0.14 -0.04 6.97 4.06 3n9qA1 HIS 252 HE1 -0.14 0.02 -0.37 -0.04 7.75 7.22 3n9qA1 PHE 253 H -0.07 0.82 0.31 -0.55 8.34 8.84 3n9qA1 PHE 253 HA -0.16 0.03 0.23 -0.75 4.62 3.96 3n9qA1 PHE 253 HB2 -0.16 0.11 0.14 -0.04 3.15 3.19 3n9qA1 PHE 253 HB3 -0.06 0.02 -0.10 -0.04 3.06 2.87 3n9qA1 PHE 253 HD2 -0.59 -0.05 -0.14 -0.04 7.28 6.45 3n9qA1 PHE 253 HE2 -0.41 0.01 -0.05 -0.04 7.38 6.89 3n9qA1 PHE 253 HZ -0.22 0.07 -0.02 -0.04 7.32 7.11 3n9qA1 LEU 254 H -0.02 0.08 -0.23 -0.55 8.37 7.66 3n9qA1 LEU 254 HA 0.09 0.17 0.41 -0.75 4.35 4.27 3n9qA1 LEU 254 HB2 -0.18 -0.07 0.01 -0.04 1.64 1.35 3n9qA1 LEU 254 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 3n9qA1 LEU 254 HG -0.34 -0.09 0.13 -0.04 1.64 1.31 3n9qA1 LEU 254 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 3n9qA1 LEU 254 HD23 0.02 0.01 -0.19 -0.04 0.89 0.70 3n9qA1 CYS 255 H 0.09 0.25 -0.26 -0.55 8.50 8.03 3n9qA1 CYS 255 HA 0.11 0.16 0.61 -0.75 4.58 4.70 3n9qA1 CYS 255 HB2 0.17 -0.07 0.08 -0.04 2.97 3.11 3n9qA1 CYS 255 HB3 0.19 0.02 0.10 -0.04 2.97 3.24 3n9qA1 SER 256 H 0.06 0.39 -0.51 -0.55 8.46 7.86 3n9qA1 SER 256 HA -0.27 0.07 0.35 -0.75 4.49 3.89 3n9qA1 SER 256 HB2 -0.19 -0.04 -0.01 -0.04 3.95 3.67 3n9qA1 SER 256 HB3 -0.07 0.01 -0.16 -0.04 3.93 3.67 3n9qA1 GLY 257 H 0.04 0.24 -0.32 -0.55 8.43 7.85 3n9qA1 GLY 257 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 3n9qA1 GLY 257 HA3 0.03 0.12 0.65 -0.51 4.01 4.30 3n9qA1 LEU 258 H 0.07 0.05 -0.46 -0.55 8.37 7.48 3n9qA1 LEU 258 HA 0.06 0.09 0.66 -0.75 4.35 4.40 3n9qA1 LEU 258 HB2 0.30 0.01 -0.08 -0.04 1.64 1.83 3n9qA1 LEU 258 HB3 0.19 0.03 -0.08 -0.04 1.64 1.74 3n9qA1 LEU 258 HG -0.12 0.03 -0.17 -0.04 1.64 1.35 3n9qA1 LEU 258 HD13 -0.22 -0.00 -0.16 -0.04 0.93 0.51 3n9qA1 LEU 258 HD23 0.20 0.00 -0.10 -0.04 0.89 0.95 3n9qA1 GLU 259 H -0.15 0.11 0.14 -0.55 8.60 8.15 3n9qA1 GLU 259 HA -0.05 0.27 0.81 -0.75 4.29 4.56 3n9qA1 GLU 259 HB2 -0.09 -0.04 0.08 -0.04 2.09 1.99 3n9qA1 GLU 259 HB3 0.07 -0.01 0.11 -0.04 1.99 2.12 3n9qA1 GLU 259 HG2 0.05 0.11 -0.06 -0.04 2.34 2.41 3n9qA1 GLU 259 HG3 0.05 0.07 -0.06 -0.04 2.34 2.36 3n9qA1 GLN 260 H -0.22 0.21 0.10 -0.55 8.47 8.01 3n9qA1 GLN 260 HA -1.81 0.09 0.18 -0.75 4.36 2.06 3n9qA1 GLN 260 HB2 -0.27 0.08 0.13 -0.04 2.15 2.04 3n9qA1 GLN 260 HB3 -0.09 -0.02 0.22 -0.04 2.02 2.09 3n9qA1 GLN 260 HG2 0.07 0.03 -0.08 -0.04 2.40 2.39 3n9qA1 GLN 260 HG3 -0.26 0.05 0.07 -0.04 2.39 2.21 3n9qA1 GLN 260 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 3n9qA1 GLN 260 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 3n9qA1 PHE 261 H 0.04 0.24 -0.22 -0.55 8.34 7.84 3n9qA1 PHE 261 HA -0.54 0.09 0.32 -0.75 4.62 3.73 3n9qA1 PHE 261 HB2 0.07 0.02 0.01 -0.04 3.15 3.21 3n9qA1 PHE 261 HB3 0.01 0.07 -0.08 -0.04 3.06 3.02 3n9qA1 PHE 261 HD2 -0.04 0.06 -0.07 -0.04 7.28 7.19 3n9qA1 PHE 261 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.21 3n9qA1 PHE 261 HZ -0.06 0.03 -0.04 -0.04 7.32 7.20 3n9qA1 GLU 262 H -0.69 0.53 -0.43 -0.55 8.60 7.46 3n9qA1 GLU 262 HA -0.52 0.14 0.58 -0.75 4.29 3.73 3n9qA1 GLU 262 HB2 -0.25 0.12 0.05 -0.04 2.09 1.97 3n9qA1 GLU 262 HB3 -0.15 -0.02 0.06 -0.04 1.99 1.84 3n9qA1 GLU 262 HG2 -0.86 0.05 -0.07 -0.04 2.34 1.41 3n9qA1 GLU 262 HG3 -1.84 -0.09 -0.05 -0.04 2.34 0.32 3n9qA1 TYR 263 H -0.29 0.41 -0.19 -0.55 8.29 7.67 3n9qA1 TYR 263 HA 0.01 0.02 0.16 -0.75 4.56 4.00 3n9qA1 TYR 263 HB2 -0.16 0.10 0.07 -0.04 3.06 3.03 3n9qA1 TYR 263 HB3 -0.13 0.01 0.02 -0.04 2.98 2.84 3n9qA1 TYR 263 HD2 -0.30 -0.02 -0.11 -0.04 7.15 6.69 3n9qA1 TYR 263 HE2 -0.22 0.02 -0.23 -0.04 6.85 6.38 3n9qA1 TYR 264 H -0.08 0.12 -0.48 -0.55 8.29 7.30 3n9qA1 TYR 264 HA -0.10 0.27 0.90 -0.75 4.56 4.88 3n9qA1 TYR 264 HB2 -0.28 0.01 0.08 -0.04 3.06 2.83 3n9qA1 TYR 264 HB3 -0.08 -0.03 -0.08 -0.04 2.98 2.75 3n9qA1 TYR 264 HD2 -0.53 -0.03 -0.07 -0.04 7.15 6.48 3n9qA1 TYR 264 HE2 -0.10 -0.02 -0.04 -0.04 6.85 6.65 3n9qA1 LEU 265 H -0.45 0.51 -0.14 -0.55 8.37 7.74 3n9qA1 LEU 265 HA -0.49 0.09 0.26 -0.75 4.35 3.45 3n9qA1 LEU 265 HB2 -1.07 0.09 0.10 -0.04 1.64 0.72 3n9qA1 LEU 265 HB3 -0.52 -0.04 0.01 -0.04 1.64 1.05 3n9qA1 LEU 265 HG -0.61 0.00 0.09 -0.04 1.64 1.08 3n9qA1 LEU 265 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 3n9qA1 LEU 265 HD23 -0.32 -0.00 -0.06 -0.04 0.89 0.46 3n9qA1 TYR 266 H -0.12 0.18 -0.19 -0.55 8.29 7.62 3n9qA1 TYR 266 HA -0.04 0.11 0.68 -0.75 4.56 4.55 3n9qA1 TYR 266 HB2 0.00 -0.01 -0.12 -0.04 3.06 2.89 3n9qA1 TYR 266 HB3 -0.07 0.12 -0.35 -0.04 2.98 2.65 3n9qA1 TYR 266 HD2 -0.01 0.04 -0.40 -0.04 7.15 6.75 3n9qA1 TYR 266 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.69 3n9qA1 GLU 267 H -0.30 0.40 0.32 -0.55 8.60 8.48 3n9qA1 GLU 267 HA -0.78 0.09 0.60 -0.75 4.29 3.45 3n9qA1 GLU 267 HB2 -1.30 -0.05 0.03 -0.04 2.09 0.73 3n9qA1 GLU 267 HB3 -0.38 0.05 -0.01 -0.04 1.99 1.61 3n9qA1 GLU 267 HG2 -0.21 -0.00 -0.15 -0.04 2.34 1.94 3n9qA1 GLU 267 HG3 -0.33 -0.00 0.07 -0.04 2.34 2.04 3n9qA1 LYS 268 H -0.20 0.41 0.12 -0.55 8.42 8.20 3n9qA1 LYS 268 HA -0.18 0.18 0.76 -0.75 4.32 4.32 3n9qA1 LYS 268 HB2 -0.28 -0.04 0.12 -0.04 1.87 1.63 3n9qA1 LYS 268 HB3 -0.62 0.01 -0.05 -0.04 1.79 1.10 3n9qA1 LYS 268 HG2 -0.07 0.03 0.05 -0.04 1.46 1.43 3n9qA1 LYS 268 HG3 -0.11 0.15 -0.12 -0.04 1.46 1.34 3n9qA1 LYS 268 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.49 3n9qA1 LYS 268 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 3n9qA1 LYS 268 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 3n9qA1 LYS 268 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 3n9qA1 PHE 269 H -0.09 0.25 0.04 -0.55 8.34 7.99 3n9qA1 PHE 269 HA -0.43 0.10 0.79 -0.75 4.62 4.33 3n9qA1 PHE 269 HB2 -0.07 0.06 -0.06 -0.04 3.15 3.04 3n9qA1 PHE 269 HB3 -0.13 0.11 0.10 -0.04 3.06 3.09 3n9qA1 PHE 269 HD2 -0.17 0.09 -0.23 -0.04 7.28 6.93 3n9qA1 PHE 269 HE2 -0.10 0.02 -0.20 -0.04 7.38 7.06 3n9qA1 PHE 269 HZ -0.24 0.18 -0.04 -0.04 7.32 7.18 3n9qA1 PHE 270 H -0.60 0.22 0.08 -0.55 8.34 7.48 3n9qA1 PHE 270 HA -0.51 -0.03 0.89 -0.75 4.62 4.22 3n9qA1 PHE 270 HB2 -0.32 0.06 -0.04 -0.04 3.15 2.81 3n9qA1 PHE 270 HB3 -0.33 -0.02 -0.16 -0.04 3.06 2.51 3n9qA1 PHE 270 HD2 -0.19 0.03 -0.49 -0.04 7.28 6.58 3n9qA1 PHE 270 HE2 -0.09 0.11 -0.20 -0.04 7.38 7.16 3n9qA1 PHE 270 HZ -0.07 0.00 -0.09 -0.04 7.32 7.11 3n9qA1 CYS 271 H -0.43 -0.01 0.08 -0.55 8.50 7.59 3n9qA1 CYS 271 HA -0.65 0.24 0.34 -0.75 4.58 3.77 3n9qA1 CYS 271 HB2 -0.43 0.16 0.14 -0.04 2.97 2.79 3n9qA1 CYS 271 HB3 -0.11 0.00 0.10 -0.04 2.97 2.92 3n9qA1 PRO 272 HA -0.09 0.10 0.48 -0.51 4.44 4.42 3n9qA1 PRO 272 HB2 -0.04 0.01 0.08 -0.04 2.28 2.29 3n9qA1 PRO 272 HB3 -0.04 0.04 0.09 -0.04 2.02 2.08 3n9qA1 PRO 272 HG2 -0.09 0.10 0.04 -0.04 2.03 2.03 3n9qA1 PRO 272 HG3 -0.05 0.07 0.11 -0.04 2.03 2.12 3n9qA1 PRO 272 HD2 -0.36 0.07 0.23 -0.04 3.68 3.57 3n9qA1 PRO 272 HD3 -0.13 0.29 0.25 -0.04 3.65 4.01 3n9qA1 LYS 273 H -0.02 0.12 -0.16 -0.55 8.42 7.81 3n9qA1 LYS 273 HA 0.01 0.12 0.36 -0.75 4.32 4.05 3n9qA1 LYS 273 HB2 0.08 -0.07 0.03 -0.04 1.87 1.86 3n9qA1 LYS 273 HB3 0.06 0.03 0.03 -0.04 1.79 1.87 3n9qA1 LYS 273 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 3n9qA1 LYS 273 HG3 0.08 -0.00 0.06 -0.04 1.46 1.55 3n9qA1 LYS 273 HD2 0.13 -0.04 0.03 -0.04 1.69 1.77 3n9qA1 LYS 273 HD3 0.06 -0.00 0.03 -0.04 1.68 1.72 3n9qA1 LYS 273 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 3n9qA1 LYS 273 HE3 0.14 0.08 0.07 -0.04 2.99 3.25 3n9qA1 CYS 274 H -0.12 0.20 -0.49 -0.55 8.50 7.53 3n9qA1 CYS 274 HA -0.26 0.19 0.77 -0.75 4.58 4.53 3n9qA1 CYS 274 HB2 -0.19 -0.03 0.01 -0.04 2.97 2.72 3n9qA1 CYS 274 HB3 -0.39 0.06 -0.03 -0.04 2.97 2.57 3n9qA1 VAL 275 H -0.21 0.37 -0.12 -0.55 8.24 7.73 3n9qA1 VAL 275 HA -0.29 0.15 0.22 -0.75 4.13 3.46 3n9qA1 VAL 275 HB -0.16 0.10 0.10 -0.04 2.12 2.12 3n9qA1 VAL 275 HG13 -0.27 -0.01 -0.32 -0.04 0.97 0.32 3n9qA1 VAL 275 HG23 -0.13 0.08 -0.12 -0.04 0.95 0.75 3n9qA1 PRO 276 HA -0.11 0.03 0.35 -0.51 4.44 4.20 3n9qA1 PRO 276 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 3n9qA1 PRO 276 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 3n9qA1 PRO 276 HG2 -0.01 0.06 -0.00 -0.04 2.03 2.03 3n9qA1 PRO 276 HG3 -0.06 -0.00 0.03 -0.04 2.03 1.96 3n9qA1 PRO 276 HD2 -0.14 0.10 -0.57 -0.04 3.68 3.03 3n9qA1 PRO 276 HD3 -0.12 0.25 0.05 -0.04 3.65 3.79 3n9qA1 HIS 277 H -0.40 0.29 -0.23 -0.55 8.41 7.53 3n9qA1 HIS 277 HA -0.10 0.17 0.80 -0.75 4.63 4.74 3n9qA1 HIS 277 HB2 -0.10 -0.02 0.14 -0.04 3.26 3.25 3n9qA1 HIS 277 HB3 -0.08 -0.05 0.02 -0.04 3.20 3.05 3n9qA1 HIS 277 HD2 -0.08 -0.05 0.03 -0.04 6.97 6.83 3n9qA1 HIS 277 HE1 -0.11 -0.11 -0.02 -0.04 7.75 7.47 3n9qA1 THR 278 H -0.42 0.25 -0.26 -0.55 8.28 7.31 3n9qA1 THR 278 HA -0.35 0.16 0.90 -0.75 4.39 4.34 3n9qA1 THR 278 HB -0.74 -0.03 -0.14 -0.04 4.32 3.38 3n9qA1 THR 278 HG23 -0.73 -0.03 -0.35 -0.04 1.22 0.07 3n9qA1 GLY 279 H -0.28 0.59 0.16 -0.55 8.43 8.36 3n9qA1 GLY 279 HA2 -0.16 -0.03 0.33 -0.51 4.01 3.65 3n9qA1 GLY 279 HA3 -0.08 0.16 0.78 -0.51 4.01 4.37 3n9qA1 HIS 280 H 0.04 0.06 0.11 -0.55 8.41 8.07 3n9qA1 HIS 280 HA -0.01 0.03 0.50 -0.75 4.63 4.40 3n9qA1 HIS 280 HB2 0.02 -0.00 0.09 -0.04 3.26 3.33 3n9qA1 HIS 280 HB3 -0.02 0.08 0.09 -0.04 3.20 3.31 3n9qA1 HIS 280 HD2 0.01 0.00 0.04 -0.04 6.97 6.98 3n9qA1 HIS 280 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3n9qA1 SER 281 H -0.07 0.05 0.16 -0.55 8.46 8.05 3n9qA1 SER 281 HA -0.53 0.07 0.51 -0.75 4.49 3.78 3n9qA1 SER 281 HB2 -1.20 -0.04 0.05 -0.04 3.95 2.72 3n9qA1 SER 281 HB3 -0.70 0.16 0.11 -0.04 3.93 3.45 3n9qA1 ILE 282 H -0.34 0.39 0.28 -0.55 8.25 8.04 3n9qA1 ILE 282 HA 0.05 0.17 0.92 -0.75 4.18 4.57 3n9qA1 ILE 282 HB -0.10 -0.11 0.18 -0.04 1.89 1.82 3n9qA1 ILE 282 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.49 3n9qA1 ILE 282 HG13 0.08 0.09 -0.13 -0.04 1.21 1.21 3n9qA1 ILE 282 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 3n9qA1 ILE 282 HD13 0.14 0.00 -0.02 -0.04 0.88 0.96 3n9qA1 ARG 283 H 0.15 0.16 0.14 -0.55 8.46 8.36 3n9qA1 ARG 283 HA 0.17 0.05 0.88 -0.75 4.34 4.69 3n9qA1 ARG 283 HB2 0.23 0.14 0.11 -0.04 1.90 2.33 3n9qA1 ARG 283 HB3 0.13 -0.09 -0.04 -0.04 1.80 1.76 3n9qA1 ARG 283 HG2 0.16 -0.08 0.13 -0.04 1.67 1.85 3n9qA1 ARG 283 HG3 0.15 0.07 0.00 -0.04 1.67 1.85 3n9qA1 ARG 283 HD2 0.17 -0.03 -0.02 -0.04 3.22 3.29 3n9qA1 ARG 283 HD3 0.10 -0.02 0.01 -0.04 3.22 3.27 3n9qA1 TYR 284 H 0.29 0.45 0.28 -0.55 8.29 8.75 3n9qA1 TYR 284 HA 0.10 -0.03 0.47 -0.75 4.56 4.35 3n9qA1 TYR 284 HB2 0.04 -0.01 0.06 -0.04 3.06 3.11 3n9qA1 TYR 284 HB3 0.13 0.11 0.11 -0.04 2.98 3.29 3n9qA1 TYR 284 HD2 -0.07 0.12 -0.10 -0.04 7.15 7.06 3n9qA1 TYR 284 HE2 -0.08 0.06 -0.28 -0.04 6.85 6.50 3n9qA1 LYS 285 H 0.27 0.07 0.19 -0.55 8.42 8.40 3n9qA1 LYS 285 HA 0.22 0.11 0.61 -0.75 4.32 4.51 3n9qA1 LYS 285 HB2 0.18 -0.02 0.02 -0.04 1.87 2.01 3n9qA1 LYS 285 HB3 0.14 0.03 0.01 -0.04 1.79 1.93 3n9qA1 LYS 285 HG2 0.10 0.03 0.02 -0.04 1.46 1.57 3n9qA1 LYS 285 HG3 0.12 -0.02 0.07 -0.04 1.46 1.58 3n9qA1 LYS 285 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 3n9qA1 LYS 285 HD3 0.08 0.01 0.00 -0.04 1.68 1.73 3n9qA1 LYS 285 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 3n9qA1 LYS 285 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 3n9qA1 VAL 286 H 0.19 0.14 0.10 -0.55 8.24 8.12 3n9qA1 VAL 286 HA 0.58 0.13 0.55 -0.75 4.13 4.63 3n9qA1 VAL 286 HB 0.06 -0.01 0.21 -0.04 2.12 2.34 3n9qA1 VAL 286 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 3n9qA1 VAL 286 HG23 -0.17 0.01 0.02 -0.04 0.95 0.77 3n9qA1 VAL 287 H 0.31 0.48 0.32 -0.55 8.24 8.80 3n9qA1 VAL 287 HA 0.13 0.09 0.54 -0.75 4.13 4.13 3n9qA1 VAL 287 HB 0.15 0.10 -0.10 -0.04 2.12 2.23 3n9qA1 VAL 287 HG13 0.06 -0.03 -0.41 -0.04 0.97 0.56 3n9qA1 VAL 287 HG23 0.13 -0.02 -0.10 -0.04 0.95 0.91 3n9qA1 ALA 288 H 0.16 0.51 0.02 -0.55 8.40 8.54 3n9qA1 ALA 288 HA 0.07 0.20 0.76 -0.75 4.34 4.62 3n9qA1 ALA 288 HB3 -0.21 0.03 -0.13 -0.04 1.41 1.05 3n9qA1 PRO 289 HA 0.04 0.10 0.35 -0.51 4.44 4.43 3n9qA1 PRO 289 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 3n9qA1 PRO 289 HB3 -0.07 0.05 0.11 -0.04 2.02 2.08 3n9qA1 PRO 289 HG2 0.05 0.07 -0.00 -0.04 2.03 2.11 3n9qA1 PRO 289 HG3 0.04 0.11 -0.03 -0.04 2.03 2.10 3n9qA1 PRO 289 HD2 0.24 0.13 0.06 -0.04 3.68 4.07 3n9qA1 PRO 289 HD3 0.12 0.27 -0.25 -0.04 3.65 3.75 3n9qA1 HIS 290 H -0.07 0.17 -0.62 -0.55 8.41 7.34 3n9qA1 HIS 290 HA -0.00 -0.06 0.77 -0.75 4.63 4.58 3n9qA1 HIS 290 HB2 -0.01 -0.08 0.14 -0.04 3.26 3.28 3n9qA1 HIS 290 HB3 -0.01 -0.04 -0.00 -0.04 3.20 3.11 3n9qA1 HIS 290 HD2 -0.06 0.15 -0.50 -0.04 6.97 6.52 3n9qA1 HIS 290 HE1 -0.00 0.01 0.10 -0.04 7.75 7.81 3n9qA1 ARG 291 H -0.21 0.51 -0.12 -0.55 8.46 8.08 3n9qA1 ARG 291 HA -0.33 0.17 0.91 -0.75 4.34 4.33 3n9qA1 ARG 291 HB2 -0.27 0.10 -0.24 -0.04 1.90 1.44 3n9qA1 ARG 291 HB3 -0.27 -0.13 -0.00 -0.04 1.80 1.35 3n9qA1 ARG 291 HG2 -1.01 -0.15 -0.36 -0.04 1.67 0.11 3n9qA1 ARG 291 HG3 -0.39 0.01 -0.18 -0.04 1.67 1.07 3n9qA1 ARG 291 HD2 -0.23 0.14 -0.12 -0.04 3.22 2.98 3n9qA1 ARG 291 HD3 -0.15 0.14 -0.24 -0.04 3.22 2.93 3n9qA1 TYR 292 H -0.42 0.16 0.11 -0.55 8.29 7.60 3n9qA1 TYR 292 HA 0.11 0.35 0.65 -0.75 4.56 4.91 3n9qA1 TYR 292 HB2 -0.08 -0.08 0.05 -0.04 3.06 2.90 3n9qA1 TYR 292 HB3 -0.01 0.15 0.07 -0.04 2.98 3.15 3n9qA1 TYR 292 HD2 -0.01 0.09 -0.08 -0.04 7.15 7.11 3n9qA1 TYR 292 HE2 -0.05 -0.03 -0.27 -0.04 6.85 6.46 3n9qA1 ARG 293 H -0.17 0.09 -0.13 -0.55 8.46 7.70 3n9qA1 ARG 293 HA -0.88 0.18 0.75 -0.75 4.34 3.63 3n9qA1 ARG 293 HB2 -0.39 0.01 0.17 -0.04 1.90 1.65 3n9qA1 ARG 293 HB3 -0.91 -0.04 0.14 -0.04 1.80 0.95 3n9qA1 ARG 293 HG2 -0.25 0.08 -0.03 -0.04 1.67 1.43 3n9qA1 ARG 293 HG3 -0.15 -0.02 -0.02 -0.04 1.67 1.45 3n9qA1 ARG 293 HD2 -0.08 0.06 -0.00 -0.04 3.22 3.15 3n9qA1 ARG 293 HD3 -0.16 -0.02 0.01 -0.04 3.22 3.01 3n9qA1 TRP 294 H -0.31 0.49 -0.48 -0.55 7.97 7.13 3n9qA1 TRP 294 HA -0.16 0.32 0.26 -0.75 4.62 4.28 3n9qA1 TRP 294 HB2 0.02 -0.15 -0.06 -0.04 3.23 2.99 3n9qA1 TRP 294 HB3 -0.01 0.22 0.04 -0.04 3.23 3.44 3n9qA1 TRP 294 HD1 0.19 0.17 -0.04 -0.04 7.22 7.50 3n9qA1 TRP 294 HE1 0.48 -0.05 -0.04 -0.04 10.20 10.56 3n9qA1 TRP 294 HE3 0.16 -0.13 -0.51 -0.04 7.59 7.06 3n9qA1 TRP 294 HZ2 0.04 -0.03 -0.08 -0.04 7.44 7.33 3n9qA1 TRP 294 HZ3 0.20 0.14 -0.48 -0.04 7.13 6.94 3n9qA1 TRP 294 HH2 0.06 0.04 -0.05 -0.04 7.19 7.20 3n9qA1 TYR 295 H -1.22 0.03 -0.82 -0.55 8.29 5.73 3n9qA1 TYR 295 HA 0.08 0.25 0.68 -0.75 4.56 4.82 3n9qA1 TYR 295 HB2 -0.52 -0.01 0.07 -0.04 3.06 2.56 3n9qA1 TYR 295 HB3 -1.43 0.02 -0.10 -0.04 2.98 1.43 3n9qA1 TYR 295 HD2 -1.13 -0.01 -0.26 -0.04 7.15 5.71 3n9qA1 TYR 295 HE2 -0.39 0.01 -0.02 -0.04 6.85 6.41 3n9qA1 SER 296 H -0.47 0.47 -0.14 -0.55 8.46 7.77 3n9qA1 SER 296 HA 0.01 0.25 0.87 -0.75 4.49 4.87 3n9qA1 SER 296 HB2 -0.22 0.04 0.03 -0.04 3.95 3.76 3n9qA1 SER 296 HB3 -0.37 0.12 0.16 -0.04 3.93 3.81 3n9qA1 PRO 297 HA 0.05 0.13 0.44 -0.51 4.44 4.54 3n9qA1 PRO 297 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 3n9qA1 PRO 297 HB3 0.07 0.06 0.11 -0.04 2.02 2.21 3n9qA1 PRO 297 HG2 0.08 0.05 0.10 -0.04 2.03 2.22 3n9qA1 PRO 297 HG3 0.10 0.09 0.07 -0.04 2.03 2.25 3n9qA1 PRO 297 HD2 0.06 0.05 0.25 -0.04 3.68 4.00 3n9qA1 PRO 297 HD3 0.09 0.39 0.39 -0.04 3.65 4.48 3n9qA1 ASN 298 H 0.01 0.13 -0.21 -0.55 8.53 7.92 3n9qA1 ASN 298 HA 0.09 0.12 0.46 -0.75 4.76 4.68 3n9qA1 ASN 298 HB2 -0.00 0.01 -0.02 -0.04 2.88 2.83 3n9qA1 ASN 298 HB3 0.05 0.03 0.12 -0.04 2.79 2.95 3n9qA1 ASN 298 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 3n9qA1 ASN 298 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 3n9qA1 GLU 299 H -0.05 0.33 -0.64 -0.55 8.60 7.70 3n9qA1 GLU 299 HA -0.21 0.20 0.89 -0.75 4.29 4.42 3n9qA1 GLU 299 HB2 -0.20 0.18 -0.00 -0.04 2.09 2.02 3n9qA1 GLU 299 HB3 -0.21 -0.03 0.07 -0.04 1.99 1.78 3n9qA1 GLU 299 HG2 -0.12 -0.01 -0.36 -0.04 2.34 1.81 3n9qA1 GLU 299 HG3 -0.19 -0.01 -0.05 -0.04 2.34 2.05 3n9qA1 LYS 300 H 0.03 0.27 -0.13 -0.55 8.42 8.04 3n9qA1 LYS 300 HA 0.11 0.03 0.30 -0.75 4.32 4.01 3n9qA1 LYS 300 HB2 0.14 -0.03 0.08 -0.04 1.87 2.02 3n9qA1 LYS 300 HB3 0.13 0.01 0.05 -0.04 1.79 1.93 3n9qA1 LYS 300 HG2 0.07 0.06 -0.01 -0.04 1.46 1.53 3n9qA1 LYS 300 HG3 0.07 0.17 0.21 -0.04 1.46 1.87 3n9qA1 LYS 300 HD2 0.08 -0.04 0.05 -0.04 1.69 1.74 3n9qA1 LYS 300 HD3 0.08 0.10 0.08 -0.04 1.68 1.90 3n9qA1 LYS 300 HE2 0.07 -0.06 0.03 -0.04 2.99 2.99 3n9qA1 LYS 300 HE3 0.07 -0.01 0.08 -0.04 2.99 3.09 3n9qA1 HIS 301 H 0.11 0.06 -0.39 -0.55 8.41 7.65 3n9qA1 HIS 301 HA 0.05 0.13 0.47 -0.75 4.63 4.52 3n9qA1 HIS 301 HB2 0.02 -0.02 0.09 -0.04 3.26 3.31 3n9qA1 HIS 301 HB3 0.02 -0.04 0.01 -0.04 3.20 3.16 3n9qA1 HIS 301 HD2 0.01 -0.03 -0.15 -0.04 6.97 6.75 3n9qA1 HIS 301 HE1 0.00 0.09 0.03 -0.04 7.75 7.83 3n9qA1 LEU 302 H -0.20 0.47 -0.38 -0.55 8.37 7.71 3n9qA1 LEU 302 HA -0.12 0.05 0.52 -0.75 4.35 4.04 3n9qA1 LEU 302 HB2 -0.16 0.14 0.08 -0.04 1.64 1.65 3n9qA1 LEU 302 HB3 -0.12 -0.13 0.14 -0.04 1.64 1.49 3n9qA1 LEU 302 HG -0.66 -0.06 0.00 -0.04 1.64 0.89 3n9qA1 LEU 302 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.75 3n9qA1 LEU 302 HD23 -0.16 -0.00 -0.03 -0.04 0.89 0.67 3n9qA1 GLY 303 H -0.03 0.01 0.10 -0.55 8.43 7.97 3n9qA1 GLY 303 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 3n9qA1 GLY 303 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 3n9qA1 ILE 304 H 0.05 0.07 0.14 -0.55 8.25 7.96 3n9qA1 ILE 304 HA 0.17 0.20 0.70 -0.75 4.18 4.49 3n9qA1 ILE 304 HB 0.13 -0.02 0.14 -0.04 1.89 2.10 3n9qA1 ILE 304 HG12 0.01 -0.01 0.00 -0.04 1.49 1.46 3n9qA1 ILE 304 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.19 3n9qA1 ILE 304 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.96 3n9qA1 ILE 304 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 3n9qA1 GLU 305 H -0.07 0.71 0.34 -0.55 8.60 9.03 3n9qA1 GLU 305 HA -0.16 0.23 0.70 -0.75 4.29 4.30 3n9qA1 GLU 305 HB2 -0.68 -0.10 0.07 -0.04 2.09 1.34 3n9qA1 GLU 305 HB3 -0.76 0.14 0.00 -0.04 1.99 1.33 3n9qA1 GLU 305 HG2 -0.25 -0.04 -0.18 -0.04 2.34 1.83 3n9qA1 GLU 305 HG3 -0.28 0.21 0.02 -0.04 2.34 2.26 3n9qA1 VAL 306 H -0.26 0.54 0.25 -0.55 8.24 8.22 3n9qA1 VAL 306 HA -1.51 -0.03 0.64 -0.75 4.13 2.48 3n9qA1 VAL 306 HB -0.22 0.08 0.05 -0.04 2.12 1.98 3n9qA1 VAL 306 HG13 -0.96 -0.03 -0.12 -0.04 0.97 -0.18 3n9qA1 VAL 306 HG23 -0.31 0.04 -0.30 -0.04 0.95 0.34 3n9qA1 GLY 307 H 0.08 0.22 -0.09 -0.55 8.43 8.10 3n9qA1 GLY 307 HA2 -0.34 0.03 0.48 -0.51 4.01 3.68 3n9qA1 GLY 307 HA3 -0.12 0.01 0.27 -0.51 4.01 3.66 3n9qA1 SER 308 H 0.08 0.70 0.04 -0.55 8.46 8.73 3n9qA1 SER 308 HA 0.24 0.26 0.62 -0.75 4.49 4.86 3n9qA1 SER 308 HB2 0.03 0.19 0.06 -0.04 3.95 4.19 3n9qA1 SER 308 HB3 -0.03 0.04 -0.28 -0.04 3.93 3.63 3n9qA1 LYS 309 H -0.24 0.27 0.23 -0.55 8.42 8.13 3n9qA1 LYS 309 HA -0.42 0.08 0.43 -0.75 4.32 3.65 3n9qA1 LYS 309 HB2 -1.89 0.00 0.21 -0.04 1.87 0.15 3n9qA1 LYS 309 HB3 -0.47 0.07 0.25 -0.04 1.79 1.60 3n9qA1 LYS 309 HG2 -0.26 -0.04 -0.22 -0.04 1.46 0.91 3n9qA1 LYS 309 HG3 -0.48 0.02 0.06 -0.04 1.46 1.01 3n9qA1 LYS 309 HD2 -0.40 0.08 0.08 -0.04 1.69 1.40 3n9qA1 LYS 309 HD3 -0.27 -0.04 0.04 -0.04 1.68 1.37 3n9qA1 LYS 309 HE2 -0.09 0.01 0.02 -0.04 2.99 2.89 3n9qA1 LYS 309 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78 3n9qA1 THR 310 H -0.04 0.51 -0.06 -0.55 8.28 8.14 3n9qA1 THR 310 HA -0.04 0.06 0.34 -0.75 4.39 4.00 3n9qA1 THR 310 HB 0.11 -0.02 -0.03 -0.04 4.32 4.34 3n9qA1 THR 310 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 3n9qA1 TRP 311 H 0.22 0.14 -0.39 -0.55 7.97 7.39 3n9qA1 TRP 311 HA -0.06 0.04 0.32 -0.75 4.62 4.16 3n9qA1 TRP 311 HB2 -0.05 0.10 -0.03 -0.04 3.23 3.22 3n9qA1 TRP 311 HB3 -0.06 0.05 0.13 -0.04 3.23 3.31 3n9qA1 TRP 311 HD1 -0.05 0.05 -0.16 -0.04 7.22 7.02 3n9qA1 TRP 311 HE1 -0.09 -0.01 -0.06 -0.04 10.20 10.01 3n9qA1 TRP 311 HE3 -0.31 0.11 -0.27 -0.04 7.59 7.08 3n9qA1 TRP 311 HZ2 -1.28 -0.06 -0.05 -0.04 7.44 6.01 3n9qA1 TRP 311 HZ3 -1.62 0.05 -0.12 -0.04 7.13 5.40 3n9qA1 TRP 311 HH2 -2.31 0.00 -0.09 -0.04 7.19 4.75 3n9qA1 ILE 312 H 0.23 0.56 -0.20 -0.55 8.25 8.30 3n9qA1 ILE 312 HA -0.06 -0.02 0.31 -0.75 4.18 3.66 3n9qA1 ILE 312 HB 0.19 0.06 0.08 -0.04 1.89 2.18 3n9qA1 ILE 312 HG12 0.41 -0.13 -0.06 -0.04 1.49 1.66 3n9qA1 ILE 312 HG13 0.40 0.28 -0.12 -0.04 1.21 1.72 3n9qA1 ILE 312 HG23 0.18 0.05 -0.15 -0.04 0.93 0.98 3n9qA1 ILE 312 HD13 0.41 0.03 -0.07 -0.04 0.88 1.21 3n9qA1 GLU 313 H -0.03 0.58 -0.08 -0.55 8.60 8.52 3n9qA1 GLU 313 HA -0.05 0.03 0.40 -0.75 4.29 3.92 3n9qA1 GLU 313 HB2 -0.07 0.06 0.09 -0.04 2.09 2.13 3n9qA1 GLU 313 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 3n9qA1 GLU 313 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 3n9qA1 GLU 313 HG3 -0.04 0.22 0.11 -0.04 2.34 2.58 3n9qA1 ASP 314 H -0.19 0.39 -0.35 -0.55 8.40 7.70 3n9qA1 ASP 314 HA -0.18 0.05 0.47 -0.75 4.63 4.22 3n9qA1 ASP 314 HB2 -0.16 0.01 0.07 -0.04 2.71 2.58 3n9qA1 ASP 314 HB3 -0.34 0.12 0.14 -0.04 2.70 2.59 3n9qA1 PHE 315 H -0.60 0.73 0.02 -0.55 8.34 7.94 3n9qA1 PHE 315 HA -0.74 -0.03 0.35 -0.75 4.62 3.44 3n9qA1 PHE 315 HB2 -2.36 0.04 0.08 -0.04 3.15 0.87 3n9qA1 PHE 315 HB3 -0.98 0.11 0.11 -0.04 3.06 2.26 3n9qA1 PHE 315 HD2 -0.73 0.03 -0.09 -0.04 7.28 6.44 3n9qA1 PHE 315 HE2 -0.91 -0.00 -0.11 -0.04 7.38 6.32 3n9qA1 PHE 315 HZ -1.14 0.02 -0.11 -0.04 7.32 6.06 3n9qA1 ILE 316 H -0.23 0.58 -0.42 -0.55 8.25 7.63 3n9qA1 ILE 316 HA -0.31 -0.04 0.32 -0.75 4.18 3.41 3n9qA1 ILE 316 HB -0.11 0.22 0.09 -0.04 1.89 2.05 3n9qA1 ILE 316 HG12 -0.01 -0.10 -0.02 -0.04 1.49 1.32 3n9qA1 ILE 316 HG13 -0.01 0.16 -0.00 -0.04 1.21 1.32 3n9qA1 ILE 316 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.70 3n9qA1 ILE 316 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3n9qA1 THR 317 H -0.25 0.56 -0.42 -0.55 8.28 7.62 3n9qA1 THR 317 HA -0.14 0.12 0.61 -0.75 4.39 4.22 3n9qA1 THR 317 HB -0.11 -0.07 0.13 -0.04 4.32 4.23 3n9qA1 THR 317 HG23 -0.11 0.05 0.03 -0.04 1.22 1.15 3n9qA1 ARG 318 H -0.35 0.38 -0.14 -0.55 8.46 7.79 3n9qA1 ARG 318 HA -0.15 0.17 0.80 -0.75 4.34 4.40 3n9qA1 ARG 318 HB2 -0.14 -0.05 0.10 -0.04 1.90 1.77 3n9qA1 ARG 318 HB3 -0.16 0.02 -0.07 -0.04 1.80 1.56 3n9qA1 ARG 318 HG2 -0.33 0.14 -0.00 -0.04 1.67 1.44 3n9qA1 ARG 318 HG3 -0.34 -0.00 -0.20 -0.04 1.67 1.09 3n9qA1 ARG 318 HD2 -0.13 -0.03 -0.06 -0.04 3.22 2.96 3n9qA1 ARG 318 HD3 -0.16 0.00 -0.09 -0.04 3.22 2.93 3n9qA1 GLU 319 H -0.44 0.24 -0.11 -0.55 8.60 7.75 3n9qA1 GLU 319 HA -0.74 0.01 0.32 -0.75 4.29 3.12 3n9qA1 GLU 319 HB2 -1.30 0.15 0.01 -0.04 2.09 0.91 3n9qA1 GLU 319 HB3 -0.40 0.08 0.08 -0.04 1.99 1.71 3n9qA1 GLU 319 HG2 -0.11 -0.04 -0.07 -0.04 2.34 2.07 3n9qA1 GLU 319 HG3 -0.12 -0.03 -0.11 -0.04 2.34 2.04 3n9qA1 ASN 320 H -0.14 0.13 -0.34 -0.55 8.53 7.63 3n9qA1 ASN 320 HA 0.02 0.15 0.40 -0.75 4.76 4.57 3n9qA1 ASN 320 HB2 -0.01 0.01 0.08 -0.04 2.88 2.92 3n9qA1 ASN 320 HB3 -0.03 -0.02 -0.00 -0.04 2.79 2.69 3n9qA1 ASN 320 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 3n9qA1 ASN 320 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 3n9qA1 THR 321 H -0.06 0.37 -0.58 -0.55 8.28 7.47 3n9qA1 THR 321 HA 0.01 0.10 0.61 -0.75 4.39 4.36 3n9qA1 THR 321 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 3n9qA1 THR 321 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.06 3n9qA1 VAL 322 H 0.09 0.24 -0.18 -0.55 8.24 7.84 3n9qA1 VAL 322 HA 0.17 0.06 0.53 -0.75 4.13 4.13 3n9qA1 VAL 322 HB 0.39 -0.05 0.00 -0.04 2.12 2.42 3n9qA1 VAL 322 HG13 0.29 0.07 0.04 -0.04 0.97 1.33 3n9qA1 VAL 322 HG23 0.43 0.02 -0.31 -0.04 0.95 1.06 3n9qA1 PRO 323 HA 0.08 0.00 0.27 -0.51 4.44 4.28 3n9qA1 PRO 323 HB2 0.09 0.10 0.00 -0.04 2.28 2.43 3n9qA1 PRO 323 HB3 0.07 -0.05 0.14 -0.04 2.02 2.14 3n9qA1 PRO 323 HG2 0.09 0.05 0.11 -0.04 2.03 2.23 3n9qA1 PRO 323 HG3 0.08 0.01 0.14 -0.04 2.03 2.21 3n9qA1 PRO 323 HD2 0.17 0.27 0.20 -0.04 3.68 4.28 3n9qA1 PRO 323 HD3 0.14 0.06 0.29 -0.04 3.65 4.10 3n9qA1 SER 324 H 0.06 0.04 0.19 -0.55 8.46 8.20 3n9qA1 SER 324 HA 0.07 0.26 0.79 -0.75 4.49 4.86 3n9qA1 SER 324 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 3n9qA1 SER 324 HB3 0.04 0.06 0.16 -0.04 3.93 4.14 3n9qA1 PRO 325 HA 0.08 0.08 0.50 -0.51 4.44 4.59 3n9qA1 PRO 325 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 3n9qA1 PRO 325 HB3 0.07 -0.01 0.04 -0.04 2.02 2.08 3n9qA1 PRO 325 HG2 -0.00 -0.01 -0.00 -0.04 2.03 1.98 3n9qA1 PRO 325 HG3 0.03 0.05 -0.10 -0.04 2.03 1.98 3n9qA1 PRO 325 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 3n9qA1 PRO 325 HD3 0.05 0.48 0.32 -0.04 3.65 4.46 3n9qA1 THR 326 H 0.07 0.09 0.19 -0.55 8.28 8.07 3n9qA1 THR 326 HA 0.03 0.21 0.75 -0.75 4.39 4.63 3n9qA1 THR 326 HB 0.03 -0.04 0.19 -0.04 4.32 4.46 3n9qA1 THR 326 HG23 0.04 0.05 0.07 -0.04 1.22 1.34 3n9qA1 ASP 327 H 0.02 0.16 0.16 -0.55 8.40 8.20 3n9qA1 ASP 327 HA -0.00 0.31 0.45 -0.75 4.63 4.63 3n9qA1 ASP 327 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 3n9qA1 ASP 327 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 3n9qA1 ASP 328 H 0.03 -0.04 -0.32 -0.55 8.40 7.53 3n9qA1 ASP 328 HA 0.04 0.16 0.56 -0.75 4.63 4.63 3n9qA1 ASP 328 HB2 0.05 -0.07 0.03 -0.04 2.71 2.68 3n9qA1 ASP 328 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 3n9qA1 GLU 329 H 0.06 0.17 -0.35 -0.55 8.60 7.94 3n9qA1 GLU 329 HA 0.30 0.13 0.59 -0.75 4.29 4.55 3n9qA1 GLU 329 HB2 0.12 0.05 0.15 -0.04 2.09 2.37 3n9qA1 GLU 329 HB3 0.36 0.02 -0.00 -0.04 1.99 2.32 3n9qA1 GLU 329 HG2 0.28 0.03 -0.02 -0.04 2.34 2.59 3n9qA1 GLU 329 HG3 0.14 -0.14 -0.02 -0.04 2.34 2.27 3n9qA1 VAL 330 H -0.03 0.42 0.06 -0.55 8.24 8.14 3n9qA1 VAL 330 HA -0.26 0.39 1.00 -0.75 4.13 4.51 3n9qA1 VAL 330 HB -0.22 -0.00 -0.13 -0.04 2.12 1.73 3n9qA1 VAL 330 HG13 -0.12 0.00 -0.23 -0.04 0.97 0.58 3n9qA1 VAL 330 HG23 -0.08 -0.02 -0.33 -0.04 0.95 0.48 3n9qA1 CYS 331 H -0.41 0.71 0.25 -0.55 8.50 8.51 3n9qA1 CYS 331 HA -0.08 0.13 0.91 -0.75 4.58 4.78 3n9qA1 CYS 331 HB2 -0.27 0.09 -0.04 -0.04 2.97 2.71 3n9qA1 CYS 331 HB3 -0.80 -0.01 0.09 -0.04 2.97 2.21 3n9qA1 ILE 332 H -0.00 0.20 0.13 -0.55 8.25 8.03 3n9qA1 ILE 332 HA 0.05 0.23 0.98 -0.75 4.18 4.69 3n9qA1 ILE 332 HB 0.02 -0.03 0.14 -0.04 1.89 1.98 3n9qA1 ILE 332 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 3n9qA1 ILE 332 HG13 -0.02 0.01 -0.15 -0.04 1.21 1.02 3n9qA1 ILE 332 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 3n9qA1 ILE 332 HD13 0.00 0.01 -0.01 -0.04 0.88 0.83 3n9qA1 VAL 333 H 0.10 0.72 0.40 -0.55 8.24 8.91 3n9qA1 VAL 333 HA 0.08 0.18 0.91 -0.75 4.13 4.55 3n9qA1 VAL 333 HB 0.11 -0.19 -0.00 -0.04 2.12 2.00 3n9qA1 VAL 333 HG13 0.21 0.03 -0.32 -0.04 0.97 0.85 3n9qA1 VAL 333 HG23 0.17 0.01 -0.11 -0.04 0.95 0.98 3n9qA1 GLU 334 H 0.06 0.12 0.20 -0.55 8.60 8.44 3n9qA1 GLU 334 HA 0.04 0.13 0.46 -0.75 4.29 4.17 3n9qA1 GLU 334 HB2 0.05 -0.07 0.18 -0.04 2.09 2.21 3n9qA1 GLU 334 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 3n9qA1 GLU 334 HG2 0.04 -0.01 0.06 -0.04 2.34 2.40 3n9qA1 GLU 334 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 3n9qA1 ASP 335 H 0.07 0.04 0.13 -0.55 8.40 8.09 3n9qA1 ASP 335 HA 0.02 0.41 0.69 -0.75 4.63 4.99 3n9qA1 ASP 335 HB2 0.04 0.15 0.27 -0.04 2.71 3.13 3n9qA1 ASP 335 HB3 0.06 0.12 -0.01 -0.04 2.70 2.82 3n9qA1 GLY 336 H -0.10 0.71 0.18 -0.55 8.43 8.67 3n9qA1 GLY 336 HA2 -0.04 0.06 0.25 -0.51 4.01 3.78 3n9qA1 GLY 336 HA3 -0.20 0.03 0.04 -0.51 4.01 3.38 3n9qA1 TYR 337 H -0.07 0.17 -0.08 -0.55 8.29 7.75 3n9qA1 TYR 337 HA -0.01 0.17 0.67 -0.75 4.56 4.64 3n9qA1 TYR 337 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.02 3n9qA1 TYR 337 HB3 -0.01 0.06 0.03 -0.04 2.98 3.02 3n9qA1 TYR 337 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 3n9qA1 TYR 337 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 3n9qA1 GLU 338 H 0.13 0.05 -0.17 -0.55 8.60 8.07 3n9qA1 GLU 338 HA 0.05 0.12 0.53 -0.75 4.29 4.24 3n9qA1 GLU 338 HB2 0.08 -0.03 0.14 -0.04 2.09 2.24 3n9qA1 GLU 338 HB3 0.08 -0.02 0.13 -0.04 1.99 2.14 3n9qA1 GLU 338 HG2 0.07 0.05 0.01 -0.04 2.34 2.42 3n9qA1 GLU 338 HG3 0.05 0.05 0.08 -0.04 2.34 2.48 3n9qA1 PHE 339 H 0.12 0.43 -0.14 -0.55 8.34 8.19 3n9qA1 PHE 339 HA -0.13 0.07 0.34 -0.75 4.62 4.14 3n9qA1 PHE 339 HB2 -0.19 0.02 -0.03 -0.04 3.15 2.91 3n9qA1 PHE 339 HB3 -0.24 0.03 0.11 -0.04 3.06 2.91 3n9qA1 PHE 339 HD2 -0.63 0.04 -0.09 -0.04 7.28 6.57 3n9qA1 PHE 339 HE2 -1.71 0.02 -0.11 -0.04 7.38 5.54 3n9qA1 PHE 339 HZ -2.99 0.00 -0.13 -0.04 7.32 4.17 3n9qA1 ARG 340 H -0.08 0.58 -0.17 -0.55 8.46 8.24 3n9qA1 ARG 340 HA -0.63 -0.02 0.33 -0.75 4.34 3.26 3n9qA1 ARG 340 HB2 -0.12 0.04 0.14 -0.04 1.90 1.93 3n9qA1 ARG 340 HB3 -0.06 0.07 0.20 -0.04 1.80 1.97 3n9qA1 ARG 340 HG2 -0.07 0.02 -0.17 -0.04 1.67 1.41 3n9qA1 ARG 340 HG3 -0.13 -0.06 -0.01 -0.04 1.67 1.42 3n9qA1 ARG 340 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3n9qA1 ARG 340 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.12 3n9qA1 ARG 341 H -0.08 0.46 -0.25 -0.55 8.46 8.04 3n9qA1 ARG 341 HA -0.07 0.00 0.37 -0.75 4.34 3.89 3n9qA1 ARG 341 HB2 -0.01 0.08 0.18 -0.04 1.90 2.11 3n9qA1 ARG 341 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.70 3n9qA1 ARG 341 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 3n9qA1 ARG 341 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 3n9qA1 ARG 341 HD2 0.01 -0.00 0.00 -0.04 3.22 3.18 3n9qA1 ARG 341 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3n9qA1 GLU 342 H -0.10 0.59 -0.11 -0.55 8.60 8.43 3n9qA1 GLU 342 HA 0.01 0.03 0.46 -0.75 4.29 4.04 3n9qA1 GLU 342 HB2 0.10 0.06 0.08 -0.04 2.09 2.29 3n9qA1 GLU 342 HB3 0.23 -0.01 -0.02 -0.04 1.99 2.15 3n9qA1 GLU 342 HG2 0.06 0.15 0.06 -0.04 2.34 2.57 3n9qA1 GLU 342 HG3 0.13 -0.03 -0.04 -0.04 2.34 2.36 3n9qA1 PHE 343 H -0.39 0.73 -0.11 -0.55 8.34 8.02 3n9qA1 PHE 343 HA -0.42 0.05 0.35 -0.75 4.62 3.84 3n9qA1 PHE 343 HB2 -1.81 0.14 0.01 -0.04 3.15 1.45 3n9qA1 PHE 343 HB3 -0.85 0.05 0.08 -0.04 3.06 2.30 3n9qA1 PHE 343 HD2 -0.79 0.04 -0.08 -0.04 7.28 6.40 3n9qA1 PHE 343 HE2 -1.05 0.01 -0.12 -0.04 7.38 6.18 3n9qA1 PHE 343 HZ -0.82 0.00 -0.18 -0.04 7.32 6.28 3n9qA1 GLU 344 H -0.19 0.63 -0.11 -0.55 8.60 8.38 3n9qA1 GLU 344 HA -0.22 -0.07 0.37 -0.75 4.29 3.61 3n9qA1 GLU 344 HB2 -0.11 0.18 0.15 -0.04 2.09 2.26 3n9qA1 GLU 344 HB3 -0.08 0.01 -0.05 -0.04 1.99 1.82 3n9qA1 GLU 344 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.20 3n9qA1 GLU 344 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.18 3n9qA1 LYS 345 H -0.07 0.40 -0.27 -0.55 8.42 7.92 3n9qA1 LYS 345 HA -0.03 0.01 0.41 -0.75 4.32 3.95 3n9qA1 LYS 345 HB2 0.00 0.16 0.15 -0.04 1.87 2.15 3n9qA1 LYS 345 HB3 0.00 -0.04 0.01 -0.04 1.79 1.73 3n9qA1 LYS 345 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 3n9qA1 LYS 345 HG3 -0.02 0.23 0.11 -0.04 1.46 1.74 3n9qA1 LYS 345 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 3n9qA1 LYS 345 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3n9qA1 LYS 345 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3n9qA1 LYS 345 HE3 0.00 0.01 -0.11 -0.04 2.99 2.85 3n9qA1 LEU 346 H -0.05 0.35 -0.35 -0.55 8.37 7.78 3n9qA1 LEU 346 HA 0.02 0.08 0.44 -0.75 4.35 4.14 3n9qA1 LEU 346 HB2 0.03 0.06 0.08 -0.04 1.64 1.77 3n9qA1 LEU 346 HB3 0.10 -0.01 0.14 -0.04 1.64 1.83 3n9qA1 LEU 346 HG 0.10 0.14 0.05 -0.04 1.64 1.89 3n9qA1 LEU 346 HD13 0.32 -0.03 -0.04 -0.04 0.93 1.14 3n9qA1 LEU 346 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3n9qA1 GLY 347 H -0.10 0.38 -0.66 -0.55 8.43 7.50 3n9qA1 GLY 347 HA2 -0.07 0.01 0.25 -0.51 4.01 3.69 3n9qA1 GLY 347 HA3 -0.04 0.13 0.66 -0.51 4.01 4.25 3n9qA1 GLY 348 H -0.39 0.50 -0.08 -0.55 8.43 7.91 3n9qA1 GLY 348 HA2 -1.26 0.05 0.06 -0.51 4.01 2.35 3n9qA1 GLY 348 HA3 -0.40 -0.03 0.26 -0.51 4.01 3.33 3n9qA1 ALA 349 H -0.20 0.14 0.12 -0.55 8.40 7.91 3n9qA1 ALA 349 HA 0.25 0.10 0.31 -0.75 4.34 4.25 3n9qA1 ALA 349 HB3 0.28 0.00 0.06 -0.04 1.41 1.71 3n9qA1 ASP 350 H 0.04 0.17 -0.15 -0.55 8.40 7.90 3n9qA1 ASP 350 HA 0.17 -0.06 0.42 -0.75 4.63 4.41 3n9qA1 ASP 350 HB2 0.04 0.16 0.07 -0.04 2.71 2.94 3n9qA1 ASP 350 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 3n9qA1 ASN 351 H 0.05 0.30 -0.67 -0.55 8.53 7.66 3n9qA1 ASN 351 HA 0.12 0.19 0.82 -0.75 4.76 5.13 3n9qA1 ASN 351 HB2 0.02 -0.02 -0.00 -0.04 2.88 2.84 3n9qA1 ASN 351 HB3 0.07 0.06 0.20 -0.04 2.79 3.08 3n9qA1 ASN 351 HD21 0.04 -0.08 0.02 -0.04 7.03 6.97 3n9qA1 ASN 351 HD22 0.05 0.03 0.07 -0.04 7.74 7.85 3n9qA1 TRP 352 H 0.40 0.27 -0.30 -0.55 7.97 7.79 3n9qA1 TRP 352 HA 0.18 -0.02 0.34 -0.75 4.62 4.36 3n9qA1 TRP 352 HB2 0.26 -0.08 0.04 -0.04 3.23 3.42 3n9qA1 TRP 352 HB3 0.39 -0.03 0.12 -0.04 3.23 3.67 3n9qA1 TRP 352 HD1 0.48 -0.16 0.04 -0.04 7.22 7.55 3n9qA1 TRP 352 HE1 0.58 0.38 0.03 -0.04 10.20 11.15 3n9qA1 TRP 352 HE3 0.24 -0.03 -0.07 -0.04 7.59 7.69 3n9qA1 TRP 352 HZ2 0.25 0.04 -0.44 -0.04 7.44 7.26 3n9qA1 TRP 352 HZ3 0.47 -0.04 -0.17 -0.04 7.13 7.34 3n9qA1 TRP 352 HH2 0.42 0.01 -0.26 -0.04 7.19 7.32 3n9qA1 GLY 353 H 0.53 0.01 0.30 -0.55 8.43 8.73 3n9qA1 GLY 353 HA2 0.17 0.15 0.90 -0.51 4.01 4.71 3n9qA1 GLY 353 HA3 0.22 0.02 0.28 -0.51 4.01 4.02 3n9qA1 LYS 354 H 0.50 -0.05 0.18 -0.55 8.42 8.50 3n9qA1 LYS 354 HA 0.23 0.27 1.18 -0.75 4.32 5.24 3n9qA1 LYS 354 HB2 -0.05 0.24 0.01 -0.04 1.87 2.04 3n9qA1 LYS 354 HB3 0.13 0.04 0.01 -0.04 1.79 1.93 3n9qA1 LYS 354 HG2 0.14 -0.12 0.01 -0.04 1.46 1.45 3n9qA1 LYS 354 HG3 -0.46 -0.01 -0.25 -0.04 1.46 0.70 3n9qA1 LYS 354 HD2 -0.26 -0.11 -0.13 -0.04 1.69 1.15 3n9qA1 LYS 354 HD3 -0.23 0.01 -0.37 -0.04 1.68 1.05 3n9qA1 LYS 354 HE2 0.03 0.38 -0.04 -0.04 2.99 3.32 3n9qA1 LYS 354 HE3 0.06 -0.10 -0.02 -0.04 2.99 2.90 3n9qA1 VAL 355 H -0.49 0.50 0.34 -0.55 8.24 8.03 3n9qA1 VAL 355 HA 0.04 0.29 1.04 -0.75 4.13 4.73 3n9qA1 VAL 355 HB -0.42 0.05 0.12 -0.04 2.12 1.83 3n9qA1 VAL 355 HG13 -1.52 0.03 0.00 -0.04 0.97 -0.56 3n9qA1 VAL 355 HG23 -0.32 -0.04 -0.24 -0.04 0.95 0.31 3n9qA1 PHE 356 H 0.26 0.57 0.36 -0.55 8.34 8.98 3n9qA1 PHE 356 HA 0.04 0.33 1.03 -0.75 4.62 5.26 3n9qA1 PHE 356 HB2 0.07 -0.04 0.12 -0.04 3.15 3.25 3n9qA1 PHE 356 HB3 0.05 -0.05 -0.09 -0.04 3.06 2.92 3n9qA1 PHE 356 HD2 0.34 0.05 -0.12 -0.04 7.28 7.51 3n9qA1 PHE 356 HE2 0.28 -0.03 -0.13 -0.04 7.38 7.46 3n9qA1 PHE 356 HZ 0.17 0.03 -0.17 -0.04 7.32 7.31 3n9qA1 MET 357 H 0.06 0.51 0.23 -0.55 8.47 8.72 3n9qA1 MET 357 HA 0.00 0.31 1.00 -0.75 4.52 5.08 3n9qA1 MET 357 HB2 -0.06 0.00 -0.07 -0.04 2.15 1.98 3n9qA1 MET 357 HB3 -0.01 -0.06 0.10 -0.04 2.03 2.02 3n9qA1 MET 357 HG2 -0.02 0.06 -0.11 -0.04 2.63 2.52 3n9qA1 MET 357 HG3 -0.04 0.05 -0.10 -0.04 2.56 2.43 3n9qA1 MET 357 HE3 0.01 0.03 -0.01 -0.04 2.10 2.08 3n9qA1 VAL 358 H 0.01 0.82 0.23 -0.55 8.24 8.75 3n9qA1 VAL 358 HA 0.04 0.16 0.84 -0.75 4.13 4.42 3n9qA1 VAL 358 HB -0.06 0.01 0.02 -0.04 2.12 2.04 3n9qA1 VAL 358 HG13 -0.05 -0.00 -0.37 -0.04 0.97 0.51 3n9qA1 VAL 358 HG23 -0.22 0.02 -0.22 -0.04 0.95 0.49 3n9qA1 LYS 359 H 0.04 0.61 0.22 -0.55 8.42 8.73 3n9qA1 LYS 359 HA 0.03 0.00 0.40 -0.75 4.32 4.00 3n9qA1 LYS 359 HB2 0.03 0.07 0.32 -0.04 1.87 2.25 3n9qA1 LYS 359 HB3 0.03 -0.03 0.08 -0.04 1.79 1.83 3n9qA1 LYS 359 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 3n9qA1 LYS 359 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 3n9qA1 LYS 359 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.56 3n9qA1 LYS 359 HD3 0.03 -0.08 -0.06 -0.04 1.68 1.53 3n9qA1 LYS 359 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 3n9qA1 LYS 359 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3n9qA1 ASP 360 H 0.03 0.28 0.05 -0.55 8.40 8.20 3n9qA1 ASP 360 HA 0.04 0.29 1.02 -0.75 4.63 5.23 3n9qA1 ASP 360 HB2 0.03 0.06 0.01 -0.04 2.71 2.77 3n9qA1 ASP 360 HB3 0.03 -0.09 0.22 -0.04 2.70 2.82 3n9qA1 MET 361 H 0.02 0.27 0.21 -0.55 8.47 8.42 3n9qA1 MET 361 HA -0.08 0.09 0.10 -0.75 4.52 3.88 3n9qA1 MET 361 HB2 -0.18 -0.05 0.09 -0.04 2.15 1.97 3n9qA1 MET 361 HB3 -0.08 0.20 0.08 -0.04 2.03 2.18 3n9qA1 MET 361 HG2 -0.02 0.01 0.14 -0.04 2.63 2.72 3n9qA1 MET 361 HG3 -0.09 -0.11 -0.12 -0.04 2.56 2.21 3n9qA1 MET 361 HE3 -0.25 -0.07 0.01 -0.04 2.10 1.74 3n9qA1 ASP 362 H -0.02 0.11 -0.21 -0.55 8.40 7.72 3n9qA1 ASP 362 HA -0.07 0.03 0.48 -0.75 4.63 4.31 3n9qA1 ASP 362 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 3n9qA1 ASP 362 HB3 0.05 -0.02 0.11 -0.04 2.70 2.79 3n9qA1 GLY 363 H -0.22 0.15 0.25 -0.55 8.43 8.07 3n9qA1 GLY 363 HA2 -0.83 0.08 0.35 -0.51 4.01 3.11 3n9qA1 GLY 363 HA3 -1.20 0.03 0.74 -0.51 4.01 3.06 3n9qA1 LEU 364 H -0.21 0.67 -0.04 -0.55 8.37 8.24 3n9qA1 LEU 364 HA -0.12 0.12 0.57 -0.75 4.35 4.16 3n9qA1 LEU 364 HB2 -0.17 0.14 0.13 -0.04 1.64 1.71 3n9qA1 LEU 364 HB3 -0.16 -0.04 0.05 -0.04 1.64 1.44 3n9qA1 LEU 364 HG -0.18 -0.03 -0.04 -0.04 1.64 1.36 3n9qA1 LEU 364 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.66 3n9qA1 LEU 364 HD23 -0.35 0.00 -0.05 -0.04 0.89 0.45 3n9qA1 ASN 365 H -0.15 -0.03 -0.21 -0.55 8.53 7.59 3n9qA1 ASN 365 HA -0.10 0.03 0.24 -0.75 4.76 4.17 3n9qA1 ASN 365 HB2 -0.08 0.02 0.07 -0.04 2.88 2.86 3n9qA1 ASN 365 HB3 -0.08 0.05 0.20 -0.04 2.79 2.93 3n9qA1 ASN 365 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 3n9qA1 ASN 365 HD22 -0.06 0.01 -0.20 -0.04 7.74 7.46 3n9qA1 MET 366 H -0.16 0.07 -0.24 -0.55 8.47 7.59 3n9qA1 MET 366 HA -0.21 0.28 0.59 -0.75 4.52 4.43 3n9qA1 MET 366 HB2 -0.22 -0.08 -0.13 -0.04 2.15 1.68 3n9qA1 MET 366 HB3 -0.22 -0.08 0.03 -0.04 2.03 1.72 3n9qA1 MET 366 HG2 -0.23 0.09 -0.34 -0.04 2.63 2.11 3n9qA1 MET 366 HG3 -0.29 0.16 -0.21 -0.04 2.56 2.17 3n9qA1 MET 366 HE3 -0.35 -0.02 -0.09 -0.04 2.10 1.60 3n9qA1 THR 367 H -0.15 0.23 -0.09 -0.55 8.28 7.72 3n9qA1 THR 367 HA -0.14 -0.03 0.42 -0.75 4.39 3.89 3n9qA1 THR 367 HB -0.12 -0.05 -0.02 -0.04 4.32 4.09 3n9qA1 THR 367 HG23 -0.12 0.08 -0.17 -0.04 1.22 0.97 3n9qA1 MET 368 H -0.17 0.12 0.25 -0.55 8.47 8.13 3n9qA1 MET 368 HA -0.31 0.21 0.85 -0.75 4.52 4.52 3n9qA1 MET 368 HB2 -0.20 -0.09 0.01 -0.04 2.15 1.83 3n9qA1 MET 368 HB3 -0.14 0.08 0.05 -0.04 2.03 1.97 3n9qA1 MET 368 HG2 -0.27 0.03 -0.57 -0.04 2.63 1.79 3n9qA1 MET 368 HG3 -0.59 -0.08 -0.11 -0.04 2.56 1.74 3n9qA1 MET 368 HE3 0.06 0.02 -0.14 -0.04 2.10 2.00 3n9qA1 PRO 369 HA -0.28 0.03 0.54 -0.51 4.44 4.22 3n9qA1 PRO 369 HB2 -0.54 0.02 -0.12 -0.04 2.28 1.59 3n9qA1 PRO 369 HB3 -1.09 -0.03 0.04 -0.04 2.02 0.90 3n9qA1 PRO 369 HG2 -1.01 -0.03 -0.05 -0.04 2.03 0.90 3n9qA1 PRO 369 HG3 -1.07 0.02 -0.09 -0.04 2.03 0.85 3n9qA1 PRO 369 HD2 -0.39 0.05 0.14 -0.04 3.68 3.43 3n9qA1 PRO 369 HD3 -0.68 0.22 0.12 -0.04 3.65 3.26 3n9qA1 LYS 370 H -0.06 0.06 0.18 -0.55 8.42 8.04 3n9qA1 LYS 370 HA -0.01 0.12 0.59 -0.75 4.32 4.27 3n9qA1 LYS 370 HB2 0.03 -0.03 0.12 -0.04 1.87 1.94 3n9qA1 LYS 370 HB3 0.02 0.04 0.12 -0.04 1.79 1.92 3n9qA1 LYS 370 HG2 -0.02 0.03 0.07 -0.04 1.46 1.50 3n9qA1 LYS 370 HG3 -0.03 -0.03 0.14 -0.04 1.46 1.50 3n9qA1 LYS 370 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 3n9qA1 LYS 370 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 3n9qA1 LYS 370 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 3n9qA1 LYS 370 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 3n9qA1 PRO 371 HA 0.10 0.09 0.45 -0.51 4.44 4.57 3n9qA1 PRO 371 HB2 0.05 -0.01 0.04 -0.04 2.28 2.32 3n9qA1 PRO 371 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 3n9qA1 PRO 371 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 3n9qA1 PRO 371 HG3 0.06 0.12 0.16 -0.04 2.03 2.34 3n9qA1 PRO 371 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 3n9qA1 PRO 371 HD3 0.03 0.23 0.28 -0.04 3.65 4.15 3n9qA1 GLY 372 H 0.09 0.19 0.12 -0.55 8.43 8.28 3n9qA1 GLY 372 HA2 0.05 -0.02 0.36 -0.51 4.01 3.90 3n9qA1 GLY 372 HA3 0.06 0.18 0.76 -0.51 4.01 4.50 3n9qA1 PHE 373 H 0.22 0.38 -0.27 -0.55 8.34 8.12 3n9qA1 PHE 373 HA 0.02 -0.03 0.52 -0.75 4.62 4.37 3n9qA1 PHE 373 HB2 0.01 0.19 0.03 -0.04 3.15 3.34 3n9qA1 PHE 373 HB3 0.04 0.01 -0.06 -0.04 3.06 3.01 3n9qA1 PHE 373 HD2 0.06 0.00 -0.20 -0.04 7.28 7.09 3n9qA1 PHE 373 HE2 0.09 -0.00 -0.12 -0.04 7.38 7.30 3n9qA1 PHE 373 HZ -0.01 -0.00 -0.16 -0.04 7.32 7.11 3n9qA1 ASP 374 H -0.50 0.06 0.21 -0.55 8.40 7.62 3n9qA1 ASP 374 HA 0.05 0.26 0.69 -0.75 4.63 4.87 3n9qA1 ASP 374 HB2 0.01 -0.10 0.14 -0.04 2.71 2.72 3n9qA1 ASP 374 HB3 0.02 0.20 -0.30 -0.04 2.70 2.58 3n9qA1 LEU 375 H -0.06 0.27 0.11 -0.55 8.37 8.15 3n9qA1 LEU 375 HA -0.10 0.09 0.32 -0.75 4.35 3.90 3n9qA1 LEU 375 HB2 -0.28 0.09 0.09 -0.04 1.64 1.50 3n9qA1 LEU 375 HB3 -0.08 0.03 0.05 -0.04 1.64 1.59 3n9qA1 LEU 375 HG -0.01 -0.03 -0.13 -0.04 1.64 1.42 3n9qA1 LEU 375 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 3n9qA1 LEU 375 HD23 -0.22 0.03 -0.09 -0.04 0.89 0.58 3n9qA1 GLU 376 H -0.09 0.09 -0.35 -0.55 8.60 7.71 3n9qA1 GLU 376 HA -0.05 0.09 0.36 -0.75 4.29 3.94 3n9qA1 GLU 376 HB2 -0.09 0.00 0.02 -0.04 2.09 1.97 3n9qA1 GLU 376 HB3 -0.05 0.06 -0.00 -0.04 1.99 1.95 3n9qA1 GLU 376 HG2 -0.01 -0.11 0.02 -0.04 2.34 2.20 3n9qA1 GLU 376 HG3 -0.01 0.08 0.00 -0.04 2.34 2.37 3n9qA1 ASP 377 H -0.34 0.19 -0.12 -0.55 8.40 7.59 3n9qA1 ASP 377 HA -0.19 0.09 0.49 -0.75 4.63 4.27 3n9qA1 ASP 377 HB2 -1.45 0.08 0.07 -0.04 2.71 1.37 3n9qA1 ASP 377 HB3 -0.42 0.04 0.04 -0.04 2.70 2.32 3n9qA1 VAL 378 H -0.24 0.32 -0.28 -0.55 8.24 7.48 3n9qA1 VAL 378 HA 0.01 0.05 0.32 -0.75 4.13 3.75 3n9qA1 VAL 378 HB -0.05 0.13 0.11 -0.04 2.12 2.27 3n9qA1 VAL 378 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 3n9qA1 VAL 378 HG23 0.09 0.06 -0.10 -0.04 0.95 0.96 3n9qA1 VAL 379 H -0.07 0.56 -0.11 -0.55 8.24 8.07 3n9qA1 VAL 379 HA -0.05 0.06 0.29 -0.75 4.13 3.67 3n9qA1 VAL 379 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 3n9qA1 VAL 379 HG13 -0.02 0.11 0.06 -0.04 0.97 1.08 3n9qA1 VAL 379 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 3n9qA1 LYS 380 H -0.06 0.34 -0.39 -0.55 8.42 7.75 3n9qA1 LYS 380 HA -0.02 0.01 0.51 -0.75 4.32 4.06 3n9qA1 LYS 380 HB2 -0.06 0.06 0.16 -0.04 1.87 1.99 3n9qA1 LYS 380 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 3n9qA1 LYS 380 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 3n9qA1 LYS 380 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 3n9qA1 LYS 380 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 3n9qA1 LYS 380 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 3n9qA1 LYS 380 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3n9qA1 LYS 380 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 3n9qA1 ILE 381 H -0.04 0.55 -0.10 -0.55 8.25 8.11 3n9qA1 ILE 381 HA -0.01 0.05 0.47 -0.75 4.18 3.93 3n9qA1 ILE 381 HB -0.02 0.07 0.15 -0.04 1.89 2.04 3n9qA1 ILE 381 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.41 3n9qA1 ILE 381 HG13 -0.01 0.16 0.09 -0.04 1.21 1.41 3n9qA1 ILE 381 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.74 3n9qA1 ILE 381 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.85 3n9qA1 MET 382 H -0.08 0.59 -0.03 -0.55 8.47 8.40 3n9qA1 MET 382 HA -0.13 0.03 0.49 -0.75 4.52 4.15 3n9qA1 MET 382 HB2 -0.24 0.04 0.03 -0.04 2.15 1.94 3n9qA1 MET 382 HB3 -0.68 -0.05 0.05 -0.04 2.03 1.30 3n9qA1 MET 382 HG2 -0.15 0.15 0.09 -0.04 2.63 2.68 3n9qA1 MET 382 HG3 -0.29 -0.05 -0.04 -0.04 2.56 2.14 3n9qA1 MET 382 HE3 -0.47 0.00 0.01 -0.04 2.10 1.59 3n9qA1 GLY 383 H -0.03 0.34 -0.32 -0.55 8.43 7.88 3n9qA1 GLY 383 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 3n9qA1 GLY 383 HA3 0.06 0.13 0.81 -0.51 4.01 4.49 3n9qA1 SER 384 H 0.03 0.19 0.17 -0.55 8.46 8.30 3n9qA1 SER 384 HA 0.03 0.07 0.39 -0.75 4.49 4.23 3n9qA1 SER 384 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 3n9qA1 SER 384 HB3 0.03 -0.03 0.05 -0.04 3.93 3.95 3n9qA1 ASP 385 H 0.05 0.12 -0.18 -0.55 8.40 7.85 3n9qA1 ASP 385 HA 0.04 0.11 0.70 -0.75 4.63 4.72 3n9qA1 ASP 385 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 3n9qA1 ASP 385 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 3n9qA1 TYR 386 H 0.14 0.27 -0.45 -0.55 8.29 7.70 3n9qA1 TYR 386 HA -0.03 0.05 0.46 -0.75 4.56 4.28 3n9qA1 TYR 386 HB2 -0.03 0.16 -0.02 -0.04 3.06 3.13 3n9qA1 TYR 386 HB3 -0.06 -0.05 0.01 -0.04 2.98 2.84 3n9qA1 TYR 386 HD2 -0.08 -0.02 -0.20 -0.04 7.15 6.81 3n9qA1 TYR 386 HE2 -0.05 -0.04 0.00 -0.04 6.85 6.72 3n9qA1 GLU 387 H -0.37 0.16 0.23 -0.55 8.60 8.07 3n9qA1 GLU 387 HA -0.05 0.14 0.76 -0.75 4.29 4.39 3n9qA1 GLU 387 HB2 -0.17 -0.00 0.10 -0.04 2.09 1.98 3n9qA1 GLU 387 HB3 -0.08 -0.07 -0.05 -0.04 1.99 1.75 3n9qA1 GLU 387 HG2 -0.04 0.00 -0.15 -0.04 2.34 2.11 3n9qA1 GLU 387 HG3 -0.10 0.06 0.08 -0.04 2.34 2.34 3n9qA1 VAL 388 H -0.09 0.64 0.30 -0.55 8.24 8.55 3n9qA1 VAL 388 HA -0.08 0.20 0.89 -0.75 4.13 4.38 3n9qA1 VAL 388 HB -0.23 0.04 -0.09 -0.04 2.12 1.79 3n9qA1 VAL 388 HG13 -0.46 -0.00 -0.06 -0.04 0.97 0.40 3n9qA1 VAL 388 HG23 -0.48 0.01 -0.24 -0.04 0.95 0.21 3n9qA1 ASP 389 H -0.06 0.20 0.08 -0.55 8.40 8.07 3n9qA1 ASP 389 HA -0.01 0.08 0.58 -0.75 4.63 4.53 3n9qA1 ASP 389 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 3n9qA1 ASP 389 HB3 -0.01 0.03 -0.08 -0.04 2.70 2.59 3n9qA1 THR 390 H 0.07 0.71 0.35 -0.55 8.28 8.85 3n9qA1 THR 390 HA 0.13 0.07 0.89 -0.75 4.39 4.73 3n9qA1 THR 390 HB 0.12 0.05 -0.01 -0.04 4.32 4.44 3n9qA1 THR 390 HG23 0.29 0.01 -0.28 -0.04 1.22 1.19 3n9qA1 ILE 391 H 0.14 0.58 0.28 -0.55 8.25 8.70 3n9qA1 ILE 391 HA 0.06 0.23 0.89 -0.75 4.18 4.61 3n9qA1 ILE 391 HB 0.04 0.11 0.24 -0.04 1.89 2.24 3n9qA1 ILE 391 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.28 3n9qA1 ILE 391 HG13 0.01 -0.11 -0.03 -0.04 1.21 1.03 3n9qA1 ILE 391 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 3n9qA1 ILE 391 HD13 -0.09 0.01 -0.08 -0.04 0.88 0.68 3n9qA1 ASP 392 H 0.16 0.83 0.37 -0.55 8.40 9.21 3n9qA1 ASP 392 HA -0.06 0.18 0.86 -0.75 4.63 4.86 3n9qA1 ASP 392 HB2 0.62 0.01 0.07 -0.04 2.71 3.37 3n9qA1 ASP 392 HB3 0.41 0.04 0.19 -0.04 2.70 3.30 3n9qA1 VAL 393 H -0.22 0.60 0.19 -0.55 8.24 8.25 3n9qA1 VAL 393 HA -0.00 0.08 0.12 -0.75 4.13 3.57 3n9qA1 VAL 393 HB -0.37 -0.05 0.13 -0.04 2.12 1.78 3n9qA1 VAL 393 HG13 0.11 0.08 -0.01 -0.04 0.97 1.11 3n9qA1 VAL 393 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.79 3n9qA1 TYR 394 H -0.16 0.05 0.03 -0.55 8.29 7.66 3n9qA1 TYR 394 HA 0.14 0.21 0.43 -0.75 4.56 4.58 3n9qA1 TYR 394 HB2 0.00 -0.02 0.13 -0.04 3.06 3.14 3n9qA1 TYR 394 HB3 0.07 0.00 0.16 -0.04 2.98 3.18 3n9qA1 TYR 394 HD2 -0.08 0.12 0.00 -0.04 7.15 7.15 3n9qA1 TYR 394 HE2 -0.04 0.19 0.00 -0.04 6.85 6.97 3n9qA1 ASN 395 H 0.26 0.07 -0.32 -0.55 8.53 8.00 3n9qA1 ASN 395 HA 0.34 0.18 0.78 -0.75 4.76 5.30 3n9qA1 ASN 395 HB2 0.53 -0.08 0.06 -0.04 2.88 3.35 3n9qA1 ASN 395 HB3 0.27 -0.01 0.03 -0.04 2.79 3.05 3n9qA1 ASN 395 HD21 -0.16 -0.11 -0.02 -0.04 7.03 6.69 3n9qA1 ASN 395 HD22 0.15 0.51 0.22 -0.04 7.74 8.59 3n9qA1 GLN 396 H 0.07 0.37 -0.43 -0.55 8.47 7.93 3n9qA1 GLN 396 HA -0.09 0.01 0.30 -0.75 4.36 3.83 3n9qA1 GLN 396 HB2 -0.89 0.03 0.02 -0.04 2.15 1.27 3n9qA1 GLN 396 HB3 -0.33 -0.05 0.22 -0.04 2.02 1.81 3n9qA1 GLN 396 HG2 0.06 0.19 -0.01 -0.04 2.40 2.60 3n9qA1 GLN 396 HG3 -0.06 0.01 0.09 -0.04 2.39 2.39 3n9qA1 GLN 396 HE21 0.09 0.16 0.18 -0.04 6.97 7.35 3n9qA1 GLN 396 HE22 0.14 0.45 0.22 -0.04 7.69 8.47 3n9qA1 SER 397 H -0.04 0.29 -0.03 -0.55 8.46 8.13 3n9qA1 SER 397 HA -0.24 0.19 0.78 -0.75 4.49 4.46 3n9qA1 SER 397 HB2 -0.18 -0.09 -0.15 -0.04 3.95 3.48 3n9qA1 SER 397 HB3 -0.46 -0.04 0.03 -0.04 3.93 3.41 3n9qA1 THR 398 H -0.34 0.22 0.16 -0.55 8.28 7.77 3n9qA1 THR 398 HA -0.06 0.33 0.93 -0.75 4.39 4.84 3n9qA1 THR 398 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 3n9qA1 THR 398 HG23 0.05 -0.02 -0.30 -0.04 1.22 0.92 3n9qA1 TYR 399 H 0.13 0.73 0.40 -0.55 8.29 9.00 3n9qA1 TYR 399 HA 0.03 0.14 0.81 -0.75 4.56 4.79 3n9qA1 TYR 399 HB2 0.20 -0.01 -0.07 -0.04 3.06 3.14 3n9qA1 TYR 399 HB3 0.08 -0.09 -0.20 -0.04 2.98 2.73 3n9qA1 TYR 399 HD2 0.14 -0.03 -0.10 -0.04 7.15 7.11 3n9qA1 TYR 399 HE2 0.10 -0.00 -0.08 -0.04 6.85 6.82 3n9qA1 SER 400 H 0.10 0.12 0.13 -0.55 8.46 8.26 3n9qA1 SER 400 HA 0.02 0.20 0.63 -0.75 4.49 4.59 3n9qA1 SER 400 HB2 -0.01 -0.12 0.12 -0.04 3.95 3.90 3n9qA1 SER 400 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.88 3n9qA1 MET 401 H -0.00 0.58 0.31 -0.55 8.47 8.81 3n9qA1 MET 401 HA 0.15 0.00 0.66 -0.75 4.52 4.58 3n9qA1 MET 401 HB2 -0.19 0.04 -0.21 -0.04 2.15 1.74 3n9qA1 MET 401 HB3 -0.07 0.05 -0.02 -0.04 2.03 1.94 3n9qA1 MET 401 HG2 -0.08 0.21 -0.17 -0.04 2.63 2.55 3n9qA1 MET 401 HG3 -0.41 -0.07 0.00 -0.04 2.56 2.04 3n9qA1 MET 401 HE3 -2.07 0.01 -0.14 -0.04 2.10 -0.14 3n9qA1 LYS 402 H 0.09 0.10 0.12 -0.55 8.42 8.17 3n9qA1 LYS 402 HA 0.02 0.26 0.51 -0.75 4.32 4.35 3n9qA1 LYS 402 HB2 0.08 -0.02 0.18 -0.04 1.87 2.06 3n9qA1 LYS 402 HB3 0.05 -0.20 0.06 -0.04 1.79 1.66 3n9qA1 LYS 402 HG2 0.04 0.01 0.07 -0.04 1.46 1.55 3n9qA1 LYS 402 HG3 0.03 0.12 -0.01 -0.04 1.46 1.56 3n9qA1 LYS 402 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 3n9qA1 LYS 402 HD3 0.06 -0.05 0.02 -0.04 1.68 1.67 3n9qA1 LYS 402 HE2 0.02 0.09 0.03 -0.04 2.99 3.09 3n9qA1 LYS 402 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3n9qA1 LEU 403 H 0.04 0.70 0.22 -0.55 8.37 8.79 3n9qA1 LEU 403 HA -0.00 0.03 0.44 -0.75 4.35 4.05 3n9qA1 LEU 403 HB2 0.04 0.25 0.17 -0.04 1.64 2.07 3n9qA1 LEU 403 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 3n9qA1 LEU 403 HG -0.04 -0.09 -0.06 -0.04 1.64 1.41 3n9qA1 LEU 403 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 3n9qA1 LEU 403 HD23 -0.15 0.03 -0.10 -0.04 0.89 0.62 3n9qA1 ASP 404 H 0.05 0.52 0.04 -0.55 8.40 8.46 3n9qA1 ASP 404 HA 0.05 0.05 0.43 -0.75 4.63 4.41 3n9qA1 ASP 404 HB2 0.04 -0.06 0.17 -0.04 2.71 2.82 3n9qA1 ASP 404 HB3 0.05 0.06 0.12 -0.04 2.70 2.89 3n9qA1 THR 405 H 0.06 0.08 -0.33 -0.55 8.28 7.55 3n9qA1 THR 405 HA 0.05 0.09 0.45 -0.75 4.39 4.23 3n9qA1 THR 405 HB 0.04 0.10 0.09 -0.04 4.32 4.50 3n9qA1 THR 405 HG23 0.13 0.01 -0.04 -0.04 1.22 1.28 3n9qA1 PHE 406 H 0.14 0.53 -0.22 -0.55 8.34 8.24 3n9qA1 PHE 406 HA -0.12 0.05 0.46 -0.75 4.62 4.26 3n9qA1 PHE 406 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.06 3n9qA1 PHE 406 HB3 0.03 0.11 0.10 -0.04 3.06 3.27 3n9qA1 PHE 406 HD2 0.02 0.01 -0.24 -0.04 7.28 7.03 3n9qA1 PHE 406 HE2 -0.24 -0.04 -0.25 -0.04 7.38 6.80 3n9qA1 PHE 406 HZ -0.12 0.03 -0.29 -0.04 7.32 6.90 3n9qA1 ARG 407 H 0.19 0.62 -0.10 -0.55 8.46 8.61 3n9qA1 ARG 407 HA 0.14 -0.01 0.33 -0.75 4.34 4.05 3n9qA1 ARG 407 HB2 0.10 -0.02 0.05 -0.04 1.90 1.99 3n9qA1 ARG 407 HB3 0.07 0.11 0.14 -0.04 1.80 2.08 3n9qA1 ARG 407 HG2 0.06 0.04 -0.37 -0.04 1.67 1.35 3n9qA1 ARG 407 HG3 0.07 -0.08 -0.04 -0.04 1.67 1.58 3n9qA1 ARG 407 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 3n9qA1 ARG 407 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 3n9qA1 LYS 408 H 0.03 0.39 -0.37 -0.55 8.42 7.92 3n9qA1 LYS 408 HA 0.02 0.01 0.39 -0.75 4.32 3.99 3n9qA1 LYS 408 HB2 0.01 0.11 0.17 -0.04 1.87 2.12 3n9qA1 LYS 408 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 3n9qA1 LYS 408 HG2 0.03 -0.04 0.03 -0.04 1.46 1.43 3n9qA1 LYS 408 HG3 0.03 0.15 0.07 -0.04 1.46 1.67 3n9qA1 LYS 408 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 3n9qA1 LYS 408 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 3n9qA1 LYS 408 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 3n9qA1 LYS 408 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3n9qA1 LEU 409 H -0.08 0.39 -0.12 -0.55 8.37 8.02 3n9qA1 LEU 409 HA -0.04 0.06 0.45 -0.75 4.35 4.06 3n9qA1 LEU 409 HB2 -0.25 0.06 0.12 -0.04 1.64 1.52 3n9qA1 LEU 409 HB3 -0.07 0.02 0.07 -0.04 1.64 1.63 3n9qA1 LEU 409 HG -0.08 0.09 0.12 -0.04 1.64 1.72 3n9qA1 LEU 409 HD13 -0.36 -0.04 -0.05 -0.04 0.93 0.44 3n9qA1 LEU 409 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 3n9qA1 PHE 410 H -0.06 0.36 -0.41 -0.55 8.34 7.67 3n9qA1 PHE 410 HA -0.21 0.04 0.34 -0.75 4.62 4.03 3n9qA1 PHE 410 HB2 -0.49 0.10 0.02 -0.04 3.15 2.74 3n9qA1 PHE 410 HB3 -0.09 0.04 0.04 -0.04 3.06 3.01 3n9qA1 PHE 410 HD2 -0.16 0.02 -0.14 -0.04 7.28 6.96 3n9qA1 PHE 410 HE2 0.02 -0.02 -0.22 -0.04 7.38 7.12 3n9qA1 PHE 410 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.18 3n9qA1 ARG 411 H 0.06 0.45 -0.18 -0.55 8.46 8.23 3n9qA1 ARG 411 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 3n9qA1 ARG 411 HB2 0.02 0.15 0.16 -0.04 1.90 2.19 3n9qA1 ARG 411 HB3 0.02 -0.09 0.04 -0.04 1.80 1.73 3n9qA1 ARG 411 HG2 0.10 -0.10 0.02 -0.04 1.67 1.65 3n9qA1 ARG 411 HG3 0.08 0.33 0.06 -0.04 1.67 2.09 3n9qA1 ARG 411 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 3n9qA1 ARG 411 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.12 3n9qA1 ASP 412 H -0.04 0.38 -0.26 -0.55 8.40 7.93 3n9qA1 ASP 412 HA -0.04 -0.02 0.65 -0.75 4.63 4.47 3n9qA1 ASP 412 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 3n9qA1 ASP 412 HB3 -0.03 0.18 0.26 -0.04 2.70 3.07 3n9qA1 THR 413 H -0.07 0.26 0.20 -0.55 8.28 8.12 3n9qA1 THR 413 HA -0.14 0.17 0.28 -0.75 4.39 3.96 3n9qA1 THR 413 HB -0.09 -0.03 0.09 -0.04 4.32 4.25 3n9qA1 THR 413 HG23 -0.15 0.05 0.05 -0.04 1.22 1.13 3n9qA1 LYS 414 H -0.04 -0.01 -0.22 -0.55 8.42 7.59 3n9qA1 LYS 414 HA -0.03 0.19 0.67 -0.75 4.32 4.39 3n9qA1 LYS 414 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.82 3n9qA1 LYS 414 HB3 -0.02 0.02 0.02 -0.04 1.79 1.76 3n9qA1 LYS 414 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.42 3n9qA1 LYS 414 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 3n9qA1 LYS 414 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3n9qA1 LYS 414 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 3n9qA1 LYS 414 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 3n9qA1 LYS 414 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 3n9qA1 ASN 415 H -0.03 0.09 -0.20 -0.55 8.53 7.85 3n9qA1 ASN 415 HA -0.02 0.17 0.95 -0.75 4.76 5.11 3n9qA1 ASN 415 HB2 -0.01 -0.03 -0.03 -0.04 2.88 2.77 3n9qA1 ASN 415 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 3n9qA1 ASN 415 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 3n9qA1 ASN 415 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 3n9qA1 ARG 416 H -0.02 0.22 -0.14 -0.55 8.46 7.97 3n9qA1 ARG 416 HA -0.02 0.16 0.77 -0.75 4.34 4.50 3n9qA1 ARG 416 HB2 -0.04 -0.01 0.00 -0.04 1.90 1.81 3n9qA1 ARG 416 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.69 3n9qA1 ARG 416 HG2 -0.06 0.05 0.05 -0.04 1.67 1.67 3n9qA1 ARG 416 HG3 -0.07 0.07 -0.51 -0.04 1.67 1.12 3n9qA1 ARG 416 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.04 3n9qA1 ARG 416 HD3 -0.11 -0.12 -0.01 -0.04 3.22 2.94 3n9qA1 PRO 417 HA -0.05 0.06 0.45 -0.51 4.44 4.39 3n9qA1 PRO 417 HB2 -0.06 -0.00 0.01 -0.04 2.28 2.19 3n9qA1 PRO 417 HB3 -0.07 0.03 0.07 -0.04 2.02 2.01 3n9qA1 PRO 417 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3n9qA1 PRO 417 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 3n9qA1 PRO 417 HD2 0.02 0.12 0.12 -0.04 3.68 3.89 3n9qA1 PRO 417 HD3 -0.00 0.13 -0.30 -0.04 3.65 3.44 3n9qA1 LEU 418 H -0.04 0.17 -0.09 -0.55 8.37 7.86 3n9qA1 LEU 418 HA -0.16 0.16 0.88 -0.75 4.35 4.47 3n9qA1 LEU 418 HB2 -0.03 -0.02 -0.00 -0.04 1.64 1.54 3n9qA1 LEU 418 HB3 -0.47 0.02 -0.10 -0.04 1.64 1.05 3n9qA1 LEU 418 HG -0.05 -0.10 0.03 -0.04 1.64 1.48 3n9qA1 LEU 418 HD13 -0.47 0.03 -0.10 -0.04 0.93 0.35 3n9qA1 LEU 418 HD23 0.26 0.01 -0.06 -0.04 0.89 1.06 3n9qA1 LEU 419 H -0.85 0.04 0.15 -0.55 8.37 7.17 3n9qA1 LEU 419 HA -0.27 0.24 0.87 -0.75 4.35 4.43 3n9qA1 LEU 419 HB2 -0.72 -0.13 0.08 -0.04 1.64 0.83 3n9qA1 LEU 419 HB3 -0.24 0.03 -0.07 -0.04 1.64 1.31 3n9qA1 LEU 419 HG -0.46 -0.03 -0.11 -0.04 1.64 1.01 3n9qA1 LEU 419 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.60 3n9qA1 LEU 419 HD23 -0.10 0.03 -0.13 -0.04 0.89 0.65 3n9qA1 TYR 420 H -0.01 0.25 0.21 -0.55 8.29 8.18 3n9qA1 TYR 420 HA 0.04 0.39 1.11 -0.75 4.56 5.35 3n9qA1 TYR 420 HB2 -0.04 0.00 0.00 -0.04 3.06 2.99 3n9qA1 TYR 420 HB3 0.22 -0.04 -0.06 -0.04 2.98 3.06 3n9qA1 TYR 420 HD2 -0.02 0.08 -0.18 -0.04 7.15 6.98 3n9qA1 TYR 420 HE2 0.08 0.01 -0.11 -0.04 6.85 6.79 3n9qA1 ASN 421 H 0.26 0.47 0.23 -0.55 8.53 8.94 3n9qA1 ASN 421 HA 0.13 0.23 1.04 -0.75 4.76 5.41 3n9qA1 ASN 421 HB2 0.05 -0.02 -0.23 -0.04 2.88 2.64 3n9qA1 ASN 421 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 3n9qA1 ASN 421 HD21 -0.03 0.03 -0.26 -0.04 7.03 6.73 3n9qA1 ASN 421 HD22 -0.02 -0.01 -0.24 -0.04 7.74 7.43 3n9qA1 PHE 422 H -0.40 0.48 0.32 -0.55 8.34 8.19 3n9qA1 PHE 422 HA -0.06 0.15 1.30 -0.75 4.62 5.25 3n9qA1 PHE 422 HB2 -0.14 0.10 0.12 -0.04 3.15 3.19 3n9qA1 PHE 422 HB3 -0.20 -0.03 0.01 -0.04 3.06 2.80 3n9qA1 PHE 422 HD2 -0.73 -0.02 -0.14 -0.04 7.28 6.35 3n9qA1 PHE 422 HE2 -0.71 0.07 -0.17 -0.04 7.38 6.52 3n9qA1 PHE 422 HZ -0.35 -0.01 -0.12 -0.04 7.32 6.80 3n9qA1 LEU 423 H 0.05 0.21 0.19 -0.55 8.37 8.27 3n9qA1 LEU 423 HA -0.06 0.19 0.88 -0.75 4.35 4.61 3n9qA1 LEU 423 HB2 -0.17 0.04 -0.09 -0.04 1.64 1.38 3n9qA1 LEU 423 HB3 -0.15 0.03 0.01 -0.04 1.64 1.50 3n9qA1 LEU 423 HG -0.06 -0.02 -0.16 -0.04 1.64 1.36 3n9qA1 LEU 423 HD13 -0.15 0.01 -0.13 -0.04 0.93 0.62 3n9qA1 LEU 423 HD23 -0.06 0.02 -0.40 -0.04 0.89 0.41 3n9qA1 SER 424 H 0.10 0.07 0.03 -0.55 8.46 8.11 3n9qA1 SER 424 HA -0.50 0.29 0.70 -0.75 4.49 4.23 3n9qA1 SER 424 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 3n9qA1 SER 424 HB3 -0.05 0.07 0.11 -0.04 3.93 4.02 3n9qA1 LEU 425 H 0.21 0.33 -0.04 -0.55 8.37 8.32 3n9qA1 LEU 425 HA 0.10 0.10 0.70 -0.75 4.35 4.50 3n9qA1 LEU 425 HB2 -0.39 -0.05 0.07 -0.04 1.64 1.22 3n9qA1 LEU 425 HB3 0.16 0.09 0.24 -0.04 1.64 2.08 3n9qA1 LEU 425 HG 0.04 -0.03 -0.16 -0.04 1.64 1.46 3n9qA1 LEU 425 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 3n9qA1 LEU 425 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.48 3n9qA1 GLU 426 H 0.20 0.29 0.25 -0.55 8.60 8.79 3n9qA1 GLU 426 HA -0.20 0.32 0.83 -0.75 4.29 4.49 3n9qA1 GLU 426 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 3n9qA1 GLU 426 HB3 -0.12 -0.06 0.12 -0.04 1.99 1.89 3n9qA1 GLU 426 HG2 -1.51 -0.03 -0.18 -0.04 2.34 0.58 3n9qA1 GLU 426 HG3 -0.55 0.50 0.06 -0.04 2.34 2.30 3n9qA1 PHE 427 H -0.51 0.57 0.27 -0.55 8.34 8.11 3n9qA1 PHE 427 HA -0.03 0.18 0.83 -0.75 4.62 4.85 3n9qA1 PHE 427 HB2 -0.02 -0.11 0.11 -0.04 3.15 3.09 3n9qA1 PHE 427 HB3 -0.03 0.03 -0.16 -0.04 3.06 2.86 3n9qA1 PHE 427 HD2 0.05 -0.04 -0.28 -0.04 7.28 6.98 3n9qA1 PHE 427 HE2 0.18 0.15 -0.40 -0.04 7.38 7.27 3n9qA1 PHE 427 HZ 0.17 0.09 -0.12 -0.04 7.32 7.42 3n9qA1 SER 428 H -0.33 0.15 -0.02 -0.55 8.46 7.72 3n9qA1 SER 428 HA -0.16 0.14 0.37 -0.75 4.49 4.09 3n9qA1 SER 428 HB2 -0.15 0.09 0.10 -0.04 3.95 3.94 3n9qA1 SER 428 HB3 -0.32 -0.06 0.10 -0.04 3.93 3.61 3n9qA1 ASP 429 H -0.01 0.01 -0.60 -0.55 8.40 7.24 3n9qA1 ASP 429 HA -0.00 0.24 0.81 -0.75 4.63 4.93 3n9qA1 ASP 429 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 3n9qA1 ASP 429 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.62 3n9qA1 ASN 430 H 0.09 0.48 -0.15 -0.55 8.53 8.41 3n9qA1 ASN 430 HA 0.05 0.14 0.91 -0.75 4.76 5.10 3n9qA1 ASN 430 HB2 0.05 0.05 0.12 -0.04 2.88 3.06 3n9qA1 ASN 430 HB3 0.11 0.03 0.21 -0.04 2.79 3.11 3n9qA1 ASN 430 HD21 -0.01 0.21 0.03 -0.04 7.03 7.22 3n9qA1 ASN 430 HD22 -0.00 0.06 0.07 -0.04 7.74 7.83 3n9qA1 ASN 431 H 0.03 0.21 0.12 -0.55 8.53 8.34 3n9qA1 ASN 431 HA 0.02 0.14 0.12 -0.75 4.76 4.29 3n9qA1 ASN 431 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 3n9qA1 ASN 431 HB3 0.01 0.02 -0.00 -0.04 2.79 2.78 3n9qA1 ASN 431 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 3n9qA1 ASN 431 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 3n9qA1 GLU 432 H 0.02 0.02 -0.26 -0.55 8.60 7.84 3n9qA1 GLU 432 HA 0.00 0.18 0.67 -0.75 4.29 4.39 3n9qA1 GLU 432 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 3n9qA1 GLU 432 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 3n9qA1 GLU 432 HG2 0.01 -0.01 -0.21 -0.04 2.34 2.08 3n9qA1 GLU 432 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 3n9qA1 MET 433 H 0.02 0.05 -0.09 -0.55 8.47 7.90 3n9qA1 MET 433 HA -0.10 0.02 0.29 -0.75 4.52 3.97 3n9qA1 MET 433 HB2 0.07 0.02 0.12 -0.04 2.15 2.32 3n9qA1 MET 433 HB3 -0.19 0.06 -0.09 -0.04 2.03 1.77 3n9qA1 MET 433 HG2 -0.08 -0.04 -0.02 -0.04 2.63 2.45 3n9qA1 MET 433 HG3 -0.21 0.02 -0.02 -0.04 2.56 2.31 3n9qA1 MET 433 HE3 0.13 0.00 -0.05 -0.04 2.10 2.14 3n9qA1 LYS 434 H 0.12 0.56 -0.28 -0.55 8.42 8.26 3n9qA1 LYS 434 HA 0.32 0.07 0.20 -0.75 4.32 4.16 3n9qA1 LYS 434 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 3n9qA1 LYS 434 HB3 0.10 0.04 0.01 -0.04 1.79 1.89 3n9qA1 LYS 434 HG2 0.05 0.05 -0.16 -0.04 1.46 1.36 3n9qA1 LYS 434 HG3 0.03 -0.02 -0.27 -0.04 1.46 1.16 3n9qA1 LYS 434 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3n9qA1 LYS 434 HD3 0.02 0.08 -0.24 -0.04 1.68 1.50 3n9qA1 LYS 434 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 3n9qA1 LYS 434 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 3n9qA1 GLU 435 H 0.02 0.28 -0.73 -0.55 8.60 7.62 3n9qA1 GLU 435 HA -0.02 0.16 0.71 -0.75 4.29 4.38 3n9qA1 GLU 435 HB2 -0.02 0.10 -0.02 -0.04 2.09 2.11 3n9qA1 GLU 435 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.87 3n9qA1 GLU 435 HG2 0.00 0.11 -0.11 -0.04 2.34 2.30 3n9qA1 GLU 435 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 3n9qA1 ILE 436 H -0.06 0.33 -0.13 -0.55 8.25 7.84 3n9qA1 ILE 436 HA -0.16 0.08 0.41 -0.75 4.18 3.75 3n9qA1 ILE 436 HB -0.24 0.07 0.11 -0.04 1.89 1.79 3n9qA1 ILE 436 HG12 -0.12 -0.05 -0.06 -0.04 1.49 1.23 3n9qA1 ILE 436 HG13 -0.08 0.03 -0.14 -0.04 1.21 0.98 3n9qA1 ILE 436 HG23 -0.54 -0.03 -0.17 -0.04 0.93 0.16 3n9qA1 ILE 436 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.62 3n9qA1 ALA 437 H -0.09 0.34 -0.14 -0.55 8.40 7.97 3n9qA1 ALA 437 HA -0.27 0.37 0.82 -0.75 4.34 4.51 3n9qA1 ALA 437 HB3 -0.56 -0.03 -0.05 -0.04 1.41 0.73 3n9qA1 LYS 438 H -0.11 0.65 0.13 -0.55 8.42 8.53 3n9qA1 LYS 438 HA -0.00 0.20 0.89 -0.75 4.32 4.65 3n9qA1 LYS 438 HB2 -0.12 -0.15 -0.01 -0.04 1.87 1.56 3n9qA1 LYS 438 HB3 -0.10 0.03 0.09 -0.04 1.79 1.76 3n9qA1 LYS 438 HG2 -0.03 0.15 -0.11 -0.04 1.46 1.43 3n9qA1 LYS 438 HG3 -0.05 -0.13 -0.66 -0.04 1.46 0.58 3n9qA1 LYS 438 HD2 -0.08 -0.06 -0.11 -0.04 1.69 1.41 3n9qA1 LYS 438 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.49 3n9qA1 LYS 438 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 3n9qA1 LYS 438 HE3 -0.04 -0.10 -0.00 -0.04 2.99 2.80 3n9qA1 PRO 439 HA -1.24 0.08 0.46 -0.51 4.44 3.23 3n9qA1 PRO 439 HB2 -0.41 0.01 -0.08 -0.04 2.28 1.76 3n9qA1 PRO 439 HB3 -0.61 -0.02 0.03 -0.04 2.02 1.38 3n9qA1 PRO 439 HG2 -0.14 -0.02 0.02 -0.04 2.03 1.85 3n9qA1 PRO 439 HG3 -0.01 0.18 0.03 -0.04 2.03 2.19 3n9qA1 PRO 439 HD2 -0.13 0.08 0.17 -0.04 3.68 3.75 3n9qA1 PRO 439 HD3 -0.05 0.19 0.17 -0.04 3.65 3.92 3n9qA1 PRO 440 HA -0.26 0.19 0.33 -0.51 4.44 4.18 3n9qA1 PRO 440 HB2 -0.55 -0.22 -0.08 -0.04 2.28 1.40 3n9qA1 PRO 440 HB3 -0.16 0.10 0.06 -0.04 2.02 1.98 3n9qA1 PRO 440 HG2 -0.36 0.02 0.01 -0.04 2.03 1.66 3n9qA1 PRO 440 HG3 -0.27 0.07 0.02 -0.04 2.03 1.80 3n9qA1 PRO 440 HD2 -1.06 0.05 0.16 -0.04 3.68 2.79 3n9qA1 PRO 440 HD3 -0.96 0.23 0.13 -0.04 3.65 3.00 3n9qA1 ARG 441 H -0.14 0.44 0.20 -0.55 8.46 8.41 3n9qA1 ARG 441 HA -0.15 0.12 0.31 -0.75 4.34 3.86 3n9qA1 ARG 441 HB2 -0.08 0.13 0.23 -0.04 1.90 2.14 3n9qA1 ARG 441 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 3n9qA1 ARG 441 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.59 3n9qA1 ARG 441 HG3 -0.06 0.05 0.05 -0.04 1.67 1.67 3n9qA1 ARG 441 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 3n9qA1 ARG 441 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3n9qA1 PHE 442 H 0.08 0.16 -0.15 -0.55 8.34 7.88 3n9qA1 PHE 442 HA -0.07 0.08 0.30 -0.75 4.62 4.18 3n9qA1 PHE 442 HB2 -0.04 0.01 0.03 -0.04 3.15 3.10 3n9qA1 PHE 442 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 3n9qA1 PHE 442 HD2 -0.15 -0.02 -0.15 -0.04 7.28 6.92 3n9qA1 PHE 442 HE2 -0.55 0.02 -0.13 -0.04 7.38 6.67 3n9qA1 PHE 442 HZ -0.48 0.05 -0.13 -0.04 7.32 6.72 3n9qA1 VAL 443 H -0.99 0.19 -0.56 -0.55 8.24 6.34 3n9qA1 VAL 443 HA -0.83 0.02 0.41 -0.75 4.13 2.98 3n9qA1 VAL 443 HB -0.79 0.26 0.00 -0.04 2.12 1.55 3n9qA1 VAL 443 HG13 -1.23 -0.00 -0.22 -0.04 0.97 -0.52 3n9qA1 VAL 443 HG23 -1.30 -0.03 -0.10 -0.04 0.95 -0.51 3n9qA1 GLN 444 H -0.34 0.44 -0.12 -0.55 8.47 7.91 3n9qA1 GLN 444 HA -0.15 -0.01 0.40 -0.75 4.36 3.85 3n9qA1 GLN 444 HB2 -0.12 0.07 0.06 -0.04 2.15 2.13 3n9qA1 GLN 444 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.92 3n9qA1 GLN 444 HG2 -0.15 -0.04 0.01 -0.04 2.40 2.17 3n9qA1 GLN 444 HG3 -0.25 0.15 -0.09 -0.04 2.39 2.16 3n9qA1 GLN 444 HE21 -0.12 -0.08 -0.02 -0.04 6.97 6.70 3n9qA1 GLN 444 HE22 -0.20 0.49 -0.13 -0.04 7.69 7.82 3n9qA1 GLU 445 H -0.11 0.37 -0.43 -0.55 8.60 7.88 3n9qA1 GLU 445 HA 0.01 0.12 0.46 -0.75 4.29 4.12 3n9qA1 GLU 445 HB2 0.02 0.04 0.04 -0.04 2.09 2.16 3n9qA1 GLU 445 HB3 0.04 -0.06 0.03 -0.04 1.99 1.97 3n9qA1 GLU 445 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3n9qA1 GLU 445 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.28 3n9qA1 ILE 446 H -0.05 0.27 -0.31 -0.55 8.25 7.62 3n9qA1 ILE 446 HA 0.14 0.20 0.97 -0.75 4.18 4.73 3n9qA1 ILE 446 HB 0.26 -0.20 0.11 -0.04 1.89 2.02 3n9qA1 ILE 446 HG12 -0.06 0.24 0.12 -0.04 1.49 1.76 3n9qA1 ILE 446 HG13 0.16 0.01 -0.20 -0.04 1.21 1.14 3n9qA1 ILE 446 HG23 0.17 0.02 -0.10 -0.04 0.93 0.98 3n9qA1 ILE 446 HD13 0.17 -0.05 -0.10 -0.04 0.88 0.86 3n9qA1 SER 447 H 0.00 0.43 -0.04 -0.55 8.46 8.30 3n9qA1 SER 447 HA 0.29 0.12 0.51 -0.75 4.49 4.65 3n9qA1 SER 447 HB2 -0.02 0.12 0.11 -0.04 3.95 4.12 3n9qA1 SER 447 HB3 0.04 0.15 0.18 -0.04 3.93 4.25 3n9qA1 MET 448 H 0.19 0.63 0.39 -0.55 8.47 9.13 3n9qA1 MET 448 HA 0.23 0.14 0.55 -0.75 4.52 4.68 3n9qA1 MET 448 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 3n9qA1 MET 448 HB3 -0.16 0.04 -0.04 -0.04 2.03 1.84 3n9qA1 MET 448 HG2 -0.66 0.03 -0.02 -0.04 2.63 1.94 3n9qA1 MET 448 HG3 -0.05 0.07 -0.02 -0.04 2.56 2.52 3n9qA1 MET 448 HE3 -0.84 0.02 -0.09 -0.04 2.10 1.14 3n9qA1 VAL 449 H 0.22 0.04 -0.00 -0.55 8.24 7.94 3n9qA1 VAL 449 HA 0.47 0.14 0.48 -0.75 4.13 4.46 3n9qA1 VAL 449 HB 0.19 -0.08 0.11 -0.04 2.12 2.29 3n9qA1 VAL 449 HG13 0.05 0.06 -0.13 -0.04 0.97 0.91 3n9qA1 VAL 449 HG23 0.24 -0.00 0.05 -0.04 0.95 1.20 3n9qA1 ASN 450 H 0.17 0.01 -0.25 -0.55 8.53 7.91 3n9qA1 ASN 450 HA 0.15 0.13 0.34 -0.75 4.76 4.63 3n9qA1 ASN 450 HB2 0.06 -0.11 0.09 -0.04 2.88 2.88 3n9qA1 ASN 450 HB3 0.08 0.21 0.03 -0.04 2.79 3.06 3n9qA1 ASN 450 HD21 0.00 -0.12 -0.02 -0.04 7.03 6.86 3n9qA1 ASN 450 HD22 0.00 0.66 0.13 -0.04 7.74 8.49 3n9qA1 ARG 451 H 0.18 0.30 -0.43 -0.55 8.46 7.95 3n9qA1 ARG 451 HA 0.08 0.02 0.41 -0.75 4.34 4.09 3n9qA1 ARG 451 HB2 0.17 0.04 0.03 -0.04 1.90 2.10 3n9qA1 ARG 451 HB3 0.28 0.10 0.12 -0.04 1.80 2.25 3n9qA1 ARG 451 HG2 0.06 -0.10 -0.04 -0.04 1.67 1.55 3n9qA1 ARG 451 HG3 -0.07 0.04 -0.21 -0.04 1.67 1.39 3n9qA1 ARG 451 HD2 0.02 0.03 0.07 -0.04 3.22 3.30 3n9qA1 ARG 451 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 3n9qA1 LEU 452 H 0.20 0.20 -0.41 -0.55 8.37 7.82 3n9qA1 LEU 452 HA -0.17 0.11 0.47 -0.75 4.35 4.00 3n9qA1 LEU 452 HB2 0.19 0.01 0.13 -0.04 1.64 1.92 3n9qA1 LEU 452 HB3 -0.80 -0.02 -0.05 -0.04 1.64 0.73 3n9qA1 LEU 452 HG 0.13 0.01 -0.06 -0.04 1.64 1.68 3n9qA1 LEU 452 HD13 0.14 -0.05 -0.06 -0.04 0.93 0.92 3n9qA1 LEU 452 HD23 -0.26 -0.00 -0.13 -0.04 0.89 0.46 3n9qA1 TRP 453 H 0.37 0.46 -0.13 -0.55 7.97 8.12 3n9qA1 TRP 453 HA 0.02 0.18 0.83 -0.75 4.62 4.90 3n9qA1 TRP 453 HB2 0.02 0.03 0.12 -0.04 3.23 3.36 3n9qA1 TRP 453 HB3 0.02 -0.06 0.13 -0.04 3.23 3.28 3n9qA1 TRP 453 HD1 -0.03 0.00 -0.07 -0.04 7.22 7.08 3n9qA1 TRP 453 HE1 -0.11 0.11 -0.45 -0.04 10.20 9.71 3n9qA1 TRP 453 HE3 0.04 0.15 0.05 -0.04 7.59 7.79 3n9qA1 TRP 453 HZ2 -0.03 -0.05 -0.27 -0.04 7.44 7.06 3n9qA1 TRP 453 HZ3 0.05 -0.08 -0.02 -0.04 7.13 7.04 3n9qA1 TRP 453 HH2 0.03 -0.05 -0.10 -0.04 7.19 7.04 3n9qA1 PRO 454 HA 0.11 0.12 0.37 -0.51 4.44 4.52 3n9qA1 PRO 454 HB2 0.09 -0.15 -0.09 -0.04 2.28 2.08 3n9qA1 PRO 454 HB3 0.06 0.01 0.03 -0.04 2.02 2.07 3n9qA1 PRO 454 HG2 0.02 -0.05 -0.03 -0.04 2.03 1.93 3n9qA1 PRO 454 HG3 0.03 0.26 -0.07 -0.04 2.03 2.21 3n9qA1 PRO 454 HD2 0.06 0.00 -0.00 -0.04 3.68 3.70 3n9qA1 PRO 454 HD3 -0.02 0.28 -0.80 -0.04 3.65 3.08 3n9qA1 ASP 455 H 0.07 0.12 0.11 -0.55 8.40 8.15 3n9qA1 ASP 455 HA 0.08 0.17 0.66 -0.75 4.63 4.78 3n9qA1 ASP 455 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 3n9qA1 ASP 455 HB3 0.02 -0.05 0.22 -0.04 2.70 2.86 3n9qA1 VAL 456 H 0.13 0.49 -0.21 -0.55 8.24 8.10 3n9qA1 VAL 456 HA 0.05 0.10 0.46 -0.75 4.13 3.99 3n9qA1 VAL 456 HB 0.13 0.13 -0.17 -0.04 2.12 2.17 3n9qA1 VAL 456 HG13 0.18 -0.02 -0.34 -0.04 0.97 0.75 3n9qA1 VAL 456 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 3n9qA1 SER 457 H 0.05 0.13 0.14 -0.55 8.46 8.24 3n9qA1 SER 457 HA -0.04 0.28 0.93 -0.75 4.49 4.91 3n9qA1 SER 457 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.95 3n9qA1 SER 457 HB3 -0.02 0.13 -0.15 -0.04 3.93 3.85 3n9qA1 GLY 458 H 0.01 0.20 0.14 -0.55 8.43 8.23 3n9qA1 GLY 458 HA2 0.04 0.11 0.35 -0.51 4.01 4.00 3n9qA1 GLY 458 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 3n9qA1 ALA 459 H 0.03 0.16 0.20 -0.55 8.40 8.25 3n9qA1 ALA 459 HA 0.03 0.06 0.42 -0.75 4.34 4.09 3n9qA1 ALA 459 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3n9qA1 GLU 460 H 0.05 0.15 -0.03 -0.55 8.60 8.22 3n9qA1 GLU 460 HA 0.03 0.06 0.44 -0.75 4.29 4.06 3n9qA1 GLU 460 HB2 0.07 0.16 0.16 -0.04 2.09 2.43 3n9qA1 GLU 460 HB3 0.06 0.05 -0.10 -0.04 1.99 1.96 3n9qA1 GLU 460 HG2 0.02 0.05 0.03 -0.04 2.34 2.41 3n9qA1 GLU 460 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 3n9qA1 TYR 461 H 0.17 0.41 -0.50 -0.55 8.29 7.82 3n9qA1 TYR 461 HA 0.03 0.10 0.27 -0.75 4.56 4.20 3n9qA1 TYR 461 HB2 0.02 -0.01 -0.37 -0.04 3.06 2.66 3n9qA1 TYR 461 HB3 0.01 0.06 -0.18 -0.04 2.98 2.84 3n9qA1 TYR 461 HD2 0.03 0.01 -0.14 -0.04 7.15 7.01 3n9qA1 TYR 461 HE2 0.06 0.02 -0.04 -0.04 6.85 6.86 3n9qA1 ILE 462 H 0.10 0.47 -0.18 -0.55 8.25 8.09 3n9qA1 ILE 462 HA -0.03 0.02 0.35 -0.75 4.18 3.77 3n9qA1 ILE 462 HB 0.02 0.09 0.15 -0.04 1.89 2.11 3n9qA1 ILE 462 HG12 0.09 0.31 -0.08 -0.04 1.49 1.76 3n9qA1 ILE 462 HG13 0.04 -0.07 -0.09 -0.04 1.21 1.05 3n9qA1 ILE 462 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3n9qA1 ILE 462 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.86 3n9qA1 LYS 463 H -0.01 0.67 -0.11 -0.55 8.42 8.41 3n9qA1 LYS 463 HA -0.03 -0.02 0.44 -0.75 4.32 3.95 3n9qA1 LYS 463 HB2 -0.01 0.14 0.17 -0.04 1.87 2.12 3n9qA1 LYS 463 HB3 -0.02 0.00 0.00 -0.04 1.79 1.73 3n9qA1 LYS 463 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 3n9qA1 LYS 463 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 3n9qA1 LYS 463 HD2 0.00 0.04 -0.10 -0.04 1.69 1.59 3n9qA1 LYS 463 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 3n9qA1 LYS 463 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 3n9qA1 LYS 463 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3n9qA1 LEU 464 H -0.08 0.43 -0.32 -0.55 8.37 7.86 3n9qA1 LEU 464 HA -0.08 0.03 0.36 -0.75 4.35 3.91 3n9qA1 LEU 464 HB2 -0.12 0.07 0.16 -0.04 1.64 1.71 3n9qA1 LEU 464 HB3 -0.31 0.06 -0.00 -0.04 1.64 1.34 3n9qA1 LEU 464 HG -0.04 -0.03 -0.04 -0.04 1.64 1.49 3n9qA1 LEU 464 HD13 -0.09 -0.01 -0.29 -0.04 0.93 0.49 3n9qA1 LEU 464 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 3n9qA1 LEU 465 H -0.20 0.39 -0.31 -0.55 8.37 7.70 3n9qA1 LEU 465 HA -0.12 -0.02 0.40 -0.75 4.35 3.86 3n9qA1 LEU 465 HB2 -0.14 0.13 0.19 -0.04 1.64 1.78 3n9qA1 LEU 465 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.41 3n9qA1 LEU 465 HG -0.56 0.23 0.01 -0.04 1.64 1.28 3n9qA1 LEU 465 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 3n9qA1 LEU 465 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.28 3n9qA1 GLN 466 H -0.07 0.59 0.06 -0.55 8.47 8.51 3n9qA1 GLN 466 HA -0.04 0.00 0.41 -0.75 4.36 3.98 3n9qA1 GLN 466 HB2 -0.04 0.04 0.19 -0.04 2.15 2.30 3n9qA1 GLN 466 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.95 3n9qA1 GLN 466 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.34 3n9qA1 GLN 466 HG3 -0.04 0.00 0.03 -0.04 2.39 2.34 3n9qA1 GLN 466 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 3n9qA1 GLN 466 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3n9qA1 ARG 467 H -0.05 0.62 -0.21 -0.55 8.46 8.27 3n9qA1 ARG 467 HA -0.03 0.04 0.39 -0.75 4.34 3.99 3n9qA1 ARG 467 HB2 -0.05 0.02 0.08 -0.04 1.90 1.91 3n9qA1 ARG 467 HB3 -0.04 -0.01 0.15 -0.04 1.80 1.85 3n9qA1 ARG 467 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.53 3n9qA1 ARG 467 HG3 -0.04 0.28 0.08 -0.04 1.67 1.95 3n9qA1 ARG 467 HD2 -0.04 0.04 0.00 -0.04 3.22 3.17 3n9qA1 ARG 467 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 3n9qA1 GLU 468 H -0.03 0.42 -0.73 -0.55 8.60 7.71 3n9qA1 GLU 468 HA -0.00 0.02 0.36 -0.75 4.29 3.91 3n9qA1 GLU 468 HB2 -0.02 0.26 0.05 -0.04 2.09 2.33 3n9qA1 GLU 468 HB3 -0.01 -0.07 0.25 -0.04 1.99 2.12 3n9qA1 GLU 468 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 3n9qA1 GLU 468 HG3 -0.01 0.12 -0.10 -0.04 2.34 2.30 3n9qA1 GLU 469 H -0.05 0.18 -0.41 -0.55 8.60 7.78 3n9qA1 GLU 469 HA -0.10 0.12 0.65 -0.75 4.29 4.20 3n9qA1 GLU 469 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.01 3n9qA1 GLU 469 HB3 -0.13 0.00 0.15 -0.04 1.99 1.97 3n9qA1 GLU 469 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.22 3n9qA1 GLU 469 HG3 -0.06 0.12 -0.12 -0.04 2.34 2.24 3n9qA1 TYR 470 H 0.04 0.02 -0.35 -0.55 8.29 7.45 3n9qA1 TYR 470 HA -0.17 0.05 0.50 -0.75 4.56 4.18 3n9qA1 TYR 470 HB2 -0.17 -0.04 -0.08 -0.04 3.06 2.73 3n9qA1 TYR 470 HB3 -0.09 -0.00 -0.02 -0.04 2.98 2.83 3n9qA1 TYR 470 HD2 -0.05 0.03 -0.12 -0.04 7.15 6.97 3n9qA1 TYR 470 HE2 0.13 -0.02 -0.10 -0.04 6.85 6.82 3n9qA1 LEU 471 H -0.65 0.21 0.13 -0.55 8.37 7.52 3n9qA1 LEU 471 HA -0.44 0.16 0.65 -0.75 4.35 3.96 3n9qA1 LEU 471 HB2 -1.32 0.04 0.00 -0.04 1.64 0.33 3n9qA1 LEU 471 HB3 -0.22 -0.04 -0.06 -0.04 1.64 1.28 3n9qA1 LEU 471 HG -0.50 0.16 -0.68 -0.04 1.64 0.58 3n9qA1 LEU 471 HD13 -1.06 0.01 -0.09 -0.04 0.93 -0.25 3n9qA1 LEU 471 HD23 -0.18 -0.01 0.03 -0.04 0.89 0.69 3n9qA1 PRO 472 HA 0.04 0.01 0.42 -0.51 4.44 4.40 3n9qA1 PRO 472 HB2 0.10 -0.07 0.00 -0.04 2.28 2.27 3n9qA1 PRO 472 HB3 0.10 0.00 0.07 -0.04 2.02 2.15 3n9qA1 PRO 472 HG2 0.06 0.07 0.04 -0.04 2.03 2.16 3n9qA1 PRO 472 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 3n9qA1 PRO 472 HD2 -0.01 0.14 0.15 -0.04 3.68 3.92 3n9qA1 PRO 472 HD3 -0.24 0.25 0.06 -0.04 3.65 3.68 3n9qA1 GLU 473 H 0.16 0.14 0.20 -0.55 8.60 8.56 3n9qA1 GLU 473 HA 0.02 0.19 0.51 -0.75 4.29 4.26 3n9qA1 GLU 473 HB2 0.11 0.08 0.14 -0.04 2.09 2.38 3n9qA1 GLU 473 HB3 0.09 -0.06 0.15 -0.04 1.99 2.12 3n9qA1 GLU 473 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 3n9qA1 GLU 473 HG3 -0.02 -0.00 -0.26 -0.04 2.34 2.02 3n9qA1 ASP 474 H 0.05 0.04 -0.18 -0.55 8.40 7.76 3n9qA1 ASP 474 HA -0.05 0.18 0.53 -0.75 4.63 4.53 3n9qA1 ASP 474 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 3n9qA1 ASP 474 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 3n9qA1 GLN 475 H 0.03 0.27 -0.66 -0.55 8.47 7.57 3n9qA1 GLN 475 HA -0.00 0.14 0.78 -0.75 4.36 4.53 3n9qA1 GLN 475 HB2 0.23 0.11 -0.00 -0.04 2.15 2.44 3n9qA1 GLN 475 HB3 0.30 -0.01 -0.05 -0.04 2.02 2.22 3n9qA1 GLN 475 HG2 0.09 -0.02 0.00 -0.04 2.40 2.43 3n9qA1 GLN 475 HG3 0.07 -0.07 -0.15 -0.04 2.39 2.20 3n9qA1 GLN 475 HE21 0.06 0.05 -0.01 -0.04 6.97 7.02 3n9qA1 GLN 475 HE22 0.06 -0.03 -0.03 -0.04 7.69 7.66 3n9qA1 ARG 476 H -0.34 0.20 -0.31 -0.55 8.46 7.45 3n9qA1 ARG 476 HA -1.88 0.07 0.32 -0.75 4.34 2.09 3n9qA1 ARG 476 HB2 -1.35 0.02 0.07 -0.04 1.90 0.60 3n9qA1 ARG 476 HB3 -0.54 0.06 0.09 -0.04 1.80 1.36 3n9qA1 ARG 476 HG2 -0.56 0.11 -0.32 -0.04 1.67 0.86 3n9qA1 ARG 476 HG3 -1.25 -0.01 -0.01 -0.04 1.67 0.36 3n9qA1 ARG 476 HD2 -0.20 -0.01 -0.03 -0.04 3.22 2.93 3n9qA1 ARG 476 HD3 -0.38 0.03 -0.00 -0.04 3.22 2.83 3n9qA1 PRO 477 HA -0.31 0.04 0.57 -0.51 4.44 4.24 3n9qA1 PRO 477 HB2 -0.19 -0.12 0.02 -0.04 2.28 1.95 3n9qA1 PRO 477 HB3 -0.41 0.08 0.07 -0.04 2.02 1.72 3n9qA1 PRO 477 HG2 0.15 -0.08 0.05 -0.04 2.03 2.11 3n9qA1 PRO 477 HG3 0.01 0.21 0.03 -0.04 2.03 2.25 3n9qA1 PRO 477 HD2 -0.78 0.00 0.19 -0.04 3.68 3.05 3n9qA1 PRO 477 HD3 -0.67 0.27 0.21 -0.04 3.65 3.42 3n9qA1 LYS 478 H -0.28 0.20 0.04 -0.55 8.42 7.83 3n9qA1 LYS 478 HA -0.25 0.14 0.79 -0.75 4.32 4.24 3n9qA1 LYS 478 HB2 -0.20 0.03 0.20 -0.04 1.87 1.85 3n9qA1 LYS 478 HB3 -0.23 -0.11 0.09 -0.04 1.79 1.51 3n9qA1 LYS 478 HG2 -0.21 -0.01 -0.10 -0.04 1.46 1.09 3n9qA1 LYS 478 HG3 -0.24 0.28 -0.17 -0.04 1.46 1.29 3n9qA1 LYS 478 HD2 -0.12 0.01 -0.06 -0.04 1.69 1.48 3n9qA1 LYS 478 HD3 -0.13 0.04 -0.01 -0.04 1.68 1.54 3n9qA1 LYS 478 HE2 -0.14 0.00 0.02 -0.04 2.99 2.84 3n9qA1 LYS 478 HE3 -0.15 -0.12 -0.08 -0.04 2.99 2.60 3n9qA1 VAL 479 H -0.20 0.19 0.01 -0.55 8.24 7.69 3n9qA1 VAL 479 HA -0.53 0.22 0.84 -0.75 4.13 3.91 3n9qA1 VAL 479 HB 0.33 -0.01 0.09 -0.04 2.12 2.49 3n9qA1 VAL 479 HG13 -0.31 -0.01 -0.28 -0.04 0.97 0.34 3n9qA1 VAL 479 HG23 -0.15 0.05 -0.22 -0.04 0.95 0.59 3n9qA1 GLU 480 H -0.21 0.06 0.10 -0.55 8.60 8.01 3n9qA1 GLU 480 HA 0.12 0.16 0.72 -0.75 4.29 4.54 3n9qA1 GLU 480 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 3n9qA1 GLU 480 HB3 -0.04 0.04 0.03 -0.04 1.99 1.98 3n9qA1 GLU 480 HG2 0.12 0.01 0.03 -0.04 2.34 2.46 3n9qA1 GLU 480 HG3 0.24 0.10 -0.04 -0.04 2.34 2.60 3n9qA1 GLN 481 H -0.46 0.00 -0.19 -0.55 8.47 7.28 3n9qA1 GLN 481 HA -0.11 0.36 0.86 -0.75 4.36 4.72 3n9qA1 GLN 481 HB2 -0.68 -0.22 0.10 -0.04 2.15 1.32 3n9qA1 GLN 481 HB3 -1.67 0.02 -0.01 -0.04 2.02 0.33 3n9qA1 GLN 481 HG2 -0.05 0.17 -0.00 -0.04 2.40 2.48 3n9qA1 GLN 481 HG3 -0.12 -0.04 -0.39 -0.04 2.39 1.79 3n9qA1 GLN 481 HE21 0.03 0.15 0.09 -0.04 6.97 7.19 3n9qA1 GLN 481 HE22 0.08 0.61 0.26 -0.04 7.69 8.60 3n9qA1 PHE 482 H 0.10 0.95 0.23 -0.55 8.34 9.07 3n9qA1 PHE 482 HA 0.06 0.24 0.89 -0.75 4.62 5.06 3n9qA1 PHE 482 HB2 0.01 0.01 -0.18 -0.04 3.15 2.95 3n9qA1 PHE 482 HB3 0.04 0.06 -0.26 -0.04 3.06 2.87 3n9qA1 PHE 482 HD2 0.04 -0.05 -0.43 -0.04 7.28 6.80 3n9qA1 PHE 482 HE2 0.10 0.04 -0.04 -0.04 7.38 7.44 3n9qA1 PHE 482 HZ 0.09 0.03 0.02 -0.04 7.32 7.41 3n9qA1 CYS 483 H 0.39 0.55 0.26 -0.55 8.50 9.15 3n9qA1 CYS 483 HA -0.27 0.29 1.04 -0.75 4.58 4.89 3n9qA1 CYS 483 HB2 -0.14 0.01 0.01 -0.04 2.97 2.81 3n9qA1 CYS 483 HB3 0.12 -0.04 0.11 -0.04 2.97 3.11 3n9qA1 LEU 484 H -0.30 0.85 0.34 -0.55 8.37 8.71 3n9qA1 LEU 484 HA -0.18 0.21 0.96 -0.75 4.35 4.59 3n9qA1 LEU 484 HB2 -0.19 -0.09 -0.03 -0.04 1.64 1.29 3n9qA1 LEU 484 HB3 -0.15 0.07 -0.03 -0.04 1.64 1.49 3n9qA1 LEU 484 HG -0.06 0.05 -0.27 -0.04 1.64 1.32 3n9qA1 LEU 484 HD13 -0.05 -0.06 -0.51 -0.04 0.93 0.27 3n9qA1 LEU 484 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 3n9qA1 ALA 485 H -1.15 0.45 0.28 -0.55 8.40 7.43 3n9qA1 ALA 485 HA -0.33 0.33 0.89 -0.75 4.34 4.47 3n9qA1 ALA 485 HB3 -0.90 -0.02 0.05 -0.04 1.41 0.49 3n9qA1 GLY 486 H 0.03 0.40 0.27 -0.55 8.43 8.58 3n9qA1 GLY 486 HA2 0.16 0.16 1.04 -0.51 4.01 4.85 3n9qA1 GLY 486 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 3n9qA1 MET 487 H 0.15 0.39 0.26 -0.55 8.47 8.72 3n9qA1 MET 487 HA -0.01 0.02 0.68 -0.75 4.52 4.45 3n9qA1 MET 487 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 3n9qA1 MET 487 HB3 -0.08 0.14 0.07 -0.04 2.03 2.12 3n9qA1 MET 487 HG2 -0.20 0.06 0.05 -0.04 2.63 2.50 3n9qA1 MET 487 HG3 0.13 0.01 0.09 -0.04 2.56 2.75 3n9qA1 MET 487 HE3 -0.11 0.04 -0.17 -0.04 2.10 1.82 3n9qA1 ALA 488 H -0.07 0.06 0.12 -0.55 8.40 7.96 3n9qA1 ALA 488 HA 0.03 0.17 0.11 -0.75 4.34 3.89 3n9qA1 ALA 488 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 3n9qA1 GLY 489 H 0.06 0.59 0.26 -0.55 8.43 8.79 3n9qA1 GLY 489 HA2 0.10 -0.02 0.27 -0.51 4.01 3.84 3n9qA1 GLY 489 HA3 0.07 0.10 0.62 -0.51 4.01 4.29 3n9qA1 SER 490 H 0.07 0.41 -0.08 -0.55 8.46 8.32 3n9qA1 SER 490 HA 0.06 0.01 0.49 -0.75 4.49 4.29 3n9qA1 SER 490 HB2 0.06 -0.01 0.02 -0.04 3.95 3.98 3n9qA1 SER 490 HB3 0.04 -0.04 -0.15 -0.04 3.93 3.74 3n9qA1 TYR 491 H 0.16 0.20 0.12 -0.55 8.29 8.22 3n9qA1 TYR 491 HA 0.10 0.29 0.92 -0.75 4.56 5.11 3n9qA1 TYR 491 HB2 0.22 0.04 -0.20 -0.04 3.06 3.08 3n9qA1 TYR 491 HB3 0.17 0.02 0.02 -0.04 2.98 3.15 3n9qA1 TYR 491 HD2 0.12 0.01 -0.18 -0.04 7.15 7.06 3n9qA1 TYR 491 HE2 -0.07 -0.04 -0.21 -0.04 6.85 6.49 3n9qA1 THR 492 H -0.43 0.66 0.24 -0.55 8.28 8.20 3n9qA1 THR 492 HA -0.27 0.14 0.91 -0.75 4.39 4.42 3n9qA1 THR 492 HB -0.24 -0.07 0.09 -0.04 4.32 4.06 3n9qA1 THR 492 HG23 -0.23 0.07 -0.11 -0.04 1.22 0.91 3n9qA1 ASP 493 H -0.25 0.14 0.07 -0.55 8.40 7.82 3n9qA1 ASP 493 HA -0.35 0.00 0.29 -0.75 4.63 3.82 3n9qA1 ASP 493 HB2 0.04 0.00 -0.00 -0.04 2.71 2.70 3n9qA1 ASP 493 HB3 -0.01 0.12 -0.00 -0.04 2.70 2.77 3n9qA1 PHE 494 H 0.17 -0.02 0.09 -0.55 8.34 8.03 3n9qA1 PHE 494 HA -0.15 0.26 0.06 -0.75 4.62 4.04 3n9qA1 PHE 494 HB2 -0.19 -0.03 0.04 -0.04 3.15 2.94 3n9qA1 PHE 494 HB3 -0.32 0.03 -0.14 -0.04 3.06 2.59 3n9qA1 PHE 494 HD2 -0.13 0.00 -0.15 -0.04 7.28 6.96 3n9qA1 PHE 494 HE2 -0.61 0.02 -0.20 -0.04 7.38 6.55 3n9qA1 PHE 494 HZ -0.25 0.01 -0.14 -0.04 7.32 6.90 3n9qA1 HIS 495 H -0.48 0.45 0.36 -0.55 8.41 8.19 3n9qA1 HIS 495 HA 0.03 0.06 0.44 -0.75 4.63 4.41 3n9qA1 HIS 495 HB2 -0.10 -0.01 0.04 -0.04 3.26 3.14 3n9qA1 HIS 495 HB3 -0.11 0.15 -0.18 -0.04 3.20 3.02 3n9qA1 HIS 495 HD2 -0.20 -0.05 -0.62 -0.04 6.97 6.06 3n9qA1 HIS 495 HE1 -0.31 -0.09 -0.19 -0.04 7.75 7.12 3n9qA1 VAL 496 H -0.03 0.21 0.11 -0.55 8.24 7.98 3n9qA1 VAL 496 HA -0.11 0.32 0.79 -0.75 4.13 4.37 3n9qA1 VAL 496 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 3n9qA1 VAL 496 HG13 0.05 0.04 -0.15 -0.04 0.97 0.87 3n9qA1 VAL 496 HG23 -0.32 0.01 -0.22 -0.04 0.95 0.38 3n9qA1 ASP 497 H 0.15 0.22 0.01 -0.55 8.40 8.22 3n9qA1 ASP 497 HA 0.02 0.06 0.34 -0.75 4.63 4.29 3n9qA1 ASP 497 HB2 0.14 0.12 0.02 -0.04 2.71 2.95 3n9qA1 ASP 497 HB3 0.07 0.01 -0.09 -0.04 2.70 2.64 3n9qA1 PHE 498 H -0.39 0.13 0.10 -0.55 8.34 7.63 3n9qA1 PHE 498 HA 0.16 0.08 0.23 -0.75 4.62 4.34 3n9qA1 PHE 498 HB2 0.26 -0.24 -0.01 -0.04 3.15 3.12 3n9qA1 PHE 498 HB3 0.07 0.30 0.10 -0.04 3.06 3.49 3n9qA1 PHE 498 HD2 0.17 0.03 -0.28 -0.04 7.28 7.16 3n9qA1 PHE 498 HE2 0.08 0.02 -0.10 -0.04 7.38 7.34 3n9qA1 PHE 498 HZ 0.17 0.01 -0.06 -0.04 7.32 7.39 3n9qA1 GLY 499 H 0.26 0.16 0.16 -0.55 8.43 8.46 3n9qA1 GLY 499 HA2 -0.23 0.03 0.32 -0.51 4.01 3.62 3n9qA1 GLY 499 HA3 0.10 0.05 0.40 -0.51 4.01 4.05 3n9qA1 GLY 500 H 0.16 0.32 -0.32 -0.55 8.43 8.04 3n9qA1 GLY 500 HA2 0.09 0.05 0.25 -0.51 4.01 3.89 3n9qA1 GLY 500 HA3 0.05 -0.02 0.47 -0.51 4.01 4.00 3n9qA1 SER 501 H 0.25 0.38 -0.44 -0.55 8.46 8.10 3n9qA1 SER 501 HA 0.05 0.03 0.55 -0.75 4.49 4.36 3n9qA1 SER 501 HB2 0.23 -0.10 0.03 -0.04 3.95 4.07 3n9qA1 SER 501 HB3 0.42 -0.06 -0.11 -0.04 3.93 4.14 3n9qA1 SER 502 H -0.28 0.41 0.32 -0.55 8.46 8.37 3n9qA1 SER 502 HA -0.18 0.26 0.58 -0.75 4.49 4.39 3n9qA1 SER 502 HB2 -1.38 -0.09 -0.01 -0.04 3.95 2.42 3n9qA1 SER 502 HB3 -0.37 0.11 0.08 -0.04 3.93 3.71 3n9qA1 VAL 503 H 0.02 0.65 0.30 -0.55 8.24 8.67 3n9qA1 VAL 503 HA 0.22 0.39 1.13 -0.75 4.13 5.12 3n9qA1 VAL 503 HB 0.02 -0.07 0.00 -0.04 2.12 2.04 3n9qA1 VAL 503 HG13 0.14 -0.02 -0.26 -0.04 0.97 0.80 3n9qA1 VAL 503 HG23 0.09 0.01 -0.34 -0.04 0.95 0.67 3n9qA1 TYR 504 H 0.27 0.41 0.32 -0.55 8.29 8.74 3n9qA1 TYR 504 HA 0.23 0.33 0.97 -0.75 4.56 5.33 3n9qA1 TYR 504 HB2 0.09 -0.02 0.10 -0.04 3.06 3.18 3n9qA1 TYR 504 HB3 0.15 -0.05 0.06 -0.04 2.98 3.10 3n9qA1 TYR 504 HD2 0.13 -0.00 -0.14 -0.04 7.15 7.10 3n9qA1 TYR 504 HE2 0.07 0.08 -0.21 -0.04 6.85 6.74 3n9qA1 TYR 505 H 0.32 0.28 0.10 -0.55 8.29 8.44 3n9qA1 TYR 505 HA 0.06 0.13 0.82 -0.75 4.56 4.81 3n9qA1 TYR 505 HB2 0.02 0.03 -0.53 -0.04 3.06 2.54 3n9qA1 TYR 505 HB3 -0.02 -0.09 0.08 -0.04 2.98 2.91 3n9qA1 TYR 505 HD2 0.07 -0.01 -0.21 -0.04 7.15 6.96 3n9qA1 TYR 505 HE2 0.18 -0.01 -0.24 -0.04 6.85 6.75 3n9qA1 HIS 506 H 0.13 0.87 0.31 -0.55 8.41 9.18 3n9qA1 HIS 506 HA 0.08 0.23 1.06 -0.75 4.63 5.25 3n9qA1 HIS 506 HB2 0.12 -0.07 -0.02 -0.04 3.26 3.25 3n9qA1 HIS 506 HB3 0.14 0.04 0.17 -0.04 3.20 3.50 3n9qA1 HIS 506 HD2 0.06 -0.07 -0.18 -0.04 6.97 6.75 3n9qA1 HIS 506 HE1 0.01 0.24 -0.04 -0.04 7.75 7.91 3n9qA1 ILE 507 H -0.24 0.70 0.19 -0.55 8.25 8.36 3n9qA1 ILE 507 HA -0.14 0.08 0.67 -0.75 4.18 4.03 3n9qA1 ILE 507 HB -0.09 -0.03 -0.05 -0.04 1.89 1.68 3n9qA1 ILE 507 HG12 0.05 0.14 -0.15 -0.04 1.49 1.49 3n9qA1 ILE 507 HG13 0.11 -0.02 -0.34 -0.04 1.21 0.92 3n9qA1 ILE 507 HG23 -0.00 -0.02 -0.56 -0.04 0.93 0.32 3n9qA1 ILE 507 HD13 0.20 -0.05 -0.39 -0.04 0.88 0.60 3n9qA1 LEU 508 H -0.05 0.48 0.42 -0.55 8.37 8.68 3n9qA1 LEU 508 HA -0.02 0.08 0.58 -0.75 4.35 4.24 3n9qA1 LEU 508 HB2 0.23 -0.01 0.04 -0.04 1.64 1.86 3n9qA1 LEU 508 HB3 0.13 -0.03 0.05 -0.04 1.64 1.76 3n9qA1 LEU 508 HG 0.15 -0.04 -0.03 -0.04 1.64 1.67 3n9qA1 LEU 508 HD13 0.16 0.05 -0.03 -0.04 0.93 1.07 3n9qA1 LEU 508 HD23 0.35 -0.01 -0.16 -0.04 0.89 1.03 3n9qA1 LYS 509 H 0.01 0.48 0.31 -0.55 8.42 8.66 3n9qA1 LYS 509 HA 0.04 0.14 0.78 -0.75 4.32 4.53 3n9qA1 LYS 509 HB2 0.06 -0.11 0.07 -0.04 1.87 1.86 3n9qA1 LYS 509 HB3 0.07 0.04 0.06 -0.04 1.79 1.92 3n9qA1 LYS 509 HG2 0.07 0.18 -0.08 -0.04 1.46 1.60 3n9qA1 LYS 509 HG3 0.10 -0.00 -0.20 -0.04 1.46 1.32 3n9qA1 LYS 509 HD2 0.08 -0.11 -0.02 -0.04 1.69 1.61 3n9qA1 LYS 509 HD3 0.07 0.00 0.00 -0.04 1.68 1.71 3n9qA1 LYS 509 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 3n9qA1 LYS 509 HE3 0.10 0.30 -0.13 -0.04 2.99 3.21 3n9qA1 GLY 510 H 0.04 0.12 0.18 -0.55 8.43 8.22 3n9qA1 GLY 510 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 3n9qA1 GLY 510 HA3 0.06 0.21 0.63 -0.51 4.01 4.40 3n9qA1 GLU 511 H 0.06 0.37 0.11 -0.55 8.60 8.60 3n9qA1 GLU 511 HA 0.07 0.18 0.81 -0.75 4.29 4.60 3n9qA1 GLU 511 HB2 0.04 0.01 -0.35 -0.04 2.09 1.75 3n9qA1 GLU 511 HB3 0.05 -0.09 -0.07 -0.04 1.99 1.84 3n9qA1 GLU 511 HG2 0.06 -0.01 -0.24 -0.04 2.34 2.11 3n9qA1 GLU 511 HG3 0.05 0.18 0.03 -0.04 2.34 2.56 3n9qA1 LYS 512 H 0.12 0.68 0.33 -0.55 8.42 8.99 3n9qA1 LYS 512 HA 0.11 0.28 1.03 -0.75 4.32 4.99 3n9qA1 LYS 512 HB2 0.38 -0.03 -0.02 -0.04 1.87 2.15 3n9qA1 LYS 512 HB3 0.21 0.02 -0.11 -0.04 1.79 1.87 3n9qA1 LYS 512 HG2 0.20 -0.10 -0.50 -0.04 1.46 1.02 3n9qA1 LYS 512 HG3 0.53 -0.02 -0.24 -0.04 1.46 1.69 3n9qA1 LYS 512 HD2 0.10 -0.00 -0.22 -0.04 1.69 1.52 3n9qA1 LYS 512 HD3 0.10 0.14 -0.06 -0.04 1.68 1.83 3n9qA1 LYS 512 HE2 0.09 -0.04 -0.25 -0.04 2.99 2.76 3n9qA1 LYS 512 HE3 0.21 -0.02 -0.26 -0.04 2.99 2.87 3n9qA1 ILE 513 H 0.06 0.73 0.31 -0.55 8.25 8.80 3n9qA1 ILE 513 HA 0.03 0.21 1.02 -0.75 4.18 4.69 3n9qA1 ILE 513 HB 0.08 -0.09 0.13 -0.04 1.89 1.97 3n9qA1 ILE 513 HG12 0.04 0.03 -0.16 -0.04 1.49 1.35 3n9qA1 ILE 513 HG13 0.07 -0.03 -0.27 -0.04 1.21 0.94 3n9qA1 ILE 513 HG23 -0.25 0.01 -0.22 -0.04 0.93 0.43 3n9qA1 ILE 513 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 3n9qA1 PHE 514 H 0.17 0.63 0.23 -0.55 8.34 8.82 3n9qA1 PHE 514 HA -0.10 0.25 0.99 -0.75 4.62 5.01 3n9qA1 PHE 514 HB2 -0.13 0.03 0.09 -0.04 3.15 3.10 3n9qA1 PHE 514 HB3 -0.08 0.02 -0.12 -0.04 3.06 2.84 3n9qA1 PHE 514 HD2 -0.16 -0.00 -0.23 -0.04 7.28 6.85 3n9qA1 PHE 514 HE2 -0.35 -0.01 -0.22 -0.04 7.38 6.75 3n9qA1 PHE 514 HZ -1.82 -0.02 -0.22 -0.04 7.32 5.22 3n9qA1 TYR 515 H 0.17 0.71 0.31 -0.55 8.29 8.93 3n9qA1 TYR 515 HA 0.32 0.46 0.90 -0.75 4.56 5.49 3n9qA1 TYR 515 HB2 0.20 -0.15 0.10 -0.04 3.06 3.16 3n9qA1 TYR 515 HB3 0.60 -0.01 -0.06 -0.04 2.98 3.46 3n9qA1 TYR 515 HD2 0.35 0.03 -0.26 -0.04 7.15 7.24 3n9qA1 TYR 515 HE2 0.30 0.03 -0.13 -0.04 6.85 7.01 3n9qA1 ILE 516 H 0.35 0.62 0.30 -0.55 8.25 8.97 3n9qA1 ILE 516 HA 0.42 0.42 1.13 -0.75 4.18 5.40 3n9qA1 ILE 516 HB 0.49 0.03 -0.07 -0.04 1.89 2.30 3n9qA1 ILE 516 HG12 0.20 0.13 -0.05 -0.04 1.49 1.72 3n9qA1 ILE 516 HG13 0.37 -0.03 -0.25 -0.04 1.21 1.26 3n9qA1 ILE 516 HG23 0.19 -0.01 -0.34 -0.04 0.93 0.73 3n9qA1 ILE 516 HD13 -0.11 -0.01 -0.19 -0.04 0.88 0.53 3n9qA1 ALA 517 H 0.33 0.68 0.31 -0.55 8.40 9.18 3n9qA1 ALA 517 HA 0.12 0.26 0.78 -0.75 4.34 4.75 3n9qA1 ALA 517 HB3 0.05 -0.03 -0.10 -0.04 1.41 1.28 3n9qA1 ALA 518 H -0.27 0.14 0.16 -0.55 8.40 7.88 3n9qA1 ALA 518 HA -2.54 0.16 0.40 -0.75 4.34 1.60 3n9qA1 ALA 518 HB3 -0.54 0.00 0.08 -0.04 1.41 0.91 3n9qA1 PRO 519 HA -1.10 0.15 0.51 -0.51 4.44 3.48 3n9qA1 PRO 519 HB2 -0.30 -0.06 0.19 -0.04 2.28 2.08 3n9qA1 PRO 519 HB3 -0.28 0.14 -0.04 -0.04 2.02 1.80 3n9qA1 PRO 519 HG2 -0.36 0.02 0.07 -0.04 2.03 1.73 3n9qA1 PRO 519 HG3 -0.67 0.16 -0.03 -0.04 2.03 1.45 3n9qA1 PRO 519 HD2 -0.83 0.08 0.08 -0.04 3.68 2.96 3n9qA1 PRO 519 HD3 -2.61 0.12 0.17 -0.04 3.65 1.30 3n9qA1 THR 520 H -0.57 0.38 -0.10 -0.55 8.28 7.45 3n9qA1 THR 520 HA -0.26 0.25 0.80 -0.75 4.39 4.42 3n9qA1 THR 520 HB -0.15 -0.05 0.13 -0.04 4.32 4.20 3n9qA1 THR 520 HG23 -0.22 0.04 -0.11 -0.04 1.22 0.89 3n9qA1 GLU 521 H -0.08 0.20 0.15 -0.55 8.60 8.32 3n9qA1 GLU 521 HA 0.10 0.13 0.41 -0.75 4.29 4.18 3n9qA1 GLU 521 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 3n9qA1 GLU 521 HB3 0.03 0.05 -0.00 -0.04 1.99 2.03 3n9qA1 GLU 521 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 3n9qA1 GLU 521 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 3n9qA1 GLN 522 H -0.06 0.09 -0.12 -0.55 8.47 7.83 3n9qA1 GLN 522 HA -0.00 0.10 0.43 -0.75 4.36 4.13 3n9qA1 GLN 522 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 3n9qA1 GLN 522 HB3 -0.07 -0.05 0.06 -0.04 2.02 1.92 3n9qA1 GLN 522 HG2 -0.05 0.04 -0.45 -0.04 2.40 1.89 3n9qA1 GLN 522 HG3 -0.03 0.01 -0.05 -0.04 2.39 2.28 3n9qA1 GLN 522 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 3n9qA1 GLN 522 HE22 -0.05 0.01 -0.09 -0.04 7.69 7.52 3n9qA1 ASN 523 H -0.15 0.06 -0.25 -0.55 8.53 7.65 3n9qA1 ASN 523 HA 0.01 0.07 0.52 -0.75 4.76 4.61 3n9qA1 ASN 523 HB2 -0.35 0.05 0.18 -0.04 2.88 2.72 3n9qA1 ASN 523 HB3 -0.12 0.02 0.02 -0.04 2.79 2.67 3n9qA1 ASN 523 HD21 -0.16 -0.02 0.07 -0.04 7.03 6.88 3n9qA1 ASN 523 HD22 -0.30 0.52 0.11 -0.04 7.74 8.03 3n9qA1 PHE 524 H -0.10 0.57 -0.13 -0.55 8.34 8.12 3n9qA1 PHE 524 HA 0.05 0.03 0.43 -0.75 4.62 4.38 3n9qA1 PHE 524 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 3n9qA1 PHE 524 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.98 3n9qA1 PHE 524 HD2 -0.05 -0.06 -0.13 -0.04 7.28 7.00 3n9qA1 PHE 524 HE2 -0.13 0.06 -0.08 -0.04 7.38 7.19 3n9qA1 PHE 524 HZ -0.12 -0.00 0.01 -0.04 7.32 7.17 3n9qA1 ALA 525 H 0.13 0.54 -0.17 -0.55 8.40 8.35 3n9qA1 ALA 525 HA 0.08 0.04 0.48 -0.75 4.34 4.19 3n9qA1 ALA 525 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 3n9qA1 ALA 526 H 0.10 0.44 -0.17 -0.55 8.40 8.23 3n9qA1 ALA 526 HA 0.09 0.03 0.43 -0.75 4.34 4.13 3n9qA1 ALA 526 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 3n9qA1 TYR 527 H 0.30 0.69 -0.10 -0.55 8.29 8.62 3n9qA1 TYR 527 HA -0.20 -0.02 0.32 -0.75 4.56 3.90 3n9qA1 TYR 527 HB2 -0.26 -0.01 0.03 -0.04 3.06 2.78 3n9qA1 TYR 527 HB3 0.05 0.05 0.11 -0.04 2.98 3.15 3n9qA1 TYR 527 HD2 -0.50 -0.01 -0.14 -0.04 7.15 6.46 3n9qA1 TYR 527 HE2 -0.11 0.05 -0.22 -0.04 6.85 6.54 3n9qA1 GLN 528 H 0.13 0.76 -0.10 -0.55 8.47 8.71 3n9qA1 GLN 528 HA -0.19 0.01 0.44 -0.75 4.36 3.87 3n9qA1 GLN 528 HB2 0.03 -0.00 0.11 -0.04 2.15 2.25 3n9qA1 GLN 528 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 3n9qA1 GLN 528 HG2 -0.04 0.01 -0.20 -0.04 2.40 2.13 3n9qA1 GLN 528 HG3 -0.06 -0.01 0.02 -0.04 2.39 2.29 3n9qA1 GLN 528 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 3n9qA1 GLN 528 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.55 3n9qA1 ALA 529 H 0.02 0.52 -0.26 -0.55 8.40 8.14 3n9qA1 ALA 529 HA -0.03 0.02 0.41 -0.75 4.34 3.99 3n9qA1 ALA 529 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 3n9qA1 HIS 530 H 0.10 0.73 -0.01 -0.55 8.41 8.69 3n9qA1 HIS 530 HA -0.03 -0.05 0.43 -0.75 4.63 4.23 3n9qA1 HIS 530 HB2 0.15 -0.04 0.07 -0.04 3.26 3.40 3n9qA1 HIS 530 HB3 -0.16 0.13 0.15 -0.04 3.20 3.27 3n9qA1 HIS 530 HD2 0.07 -0.05 -0.08 -0.04 6.97 6.86 3n9qA1 HIS 530 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 3n9qA1 GLU 531 H -0.25 0.50 -0.25 -0.55 8.60 8.06 3n9qA1 GLU 531 HA -0.26 0.04 0.47 -0.75 4.29 3.79 3n9qA1 GLU 531 HB2 -0.60 0.14 0.13 -0.04 2.09 1.72 3n9qA1 GLU 531 HB3 -0.24 0.01 -0.02 -0.04 1.99 1.70 3n9qA1 GLU 531 HG2 -0.25 -0.09 -0.01 -0.04 2.34 1.95 3n9qA1 GLU 531 HG3 -0.16 -0.01 0.05 -0.04 2.34 2.18 3n9qA1 THR 532 H -0.13 0.33 -0.21 -0.55 8.28 7.72 3n9qA1 THR 532 HA -0.10 0.11 0.68 -0.75 4.39 4.33 3n9qA1 THR 532 HB -0.06 -0.08 0.12 -0.04 4.32 4.26 3n9qA1 THR 532 HG23 -0.08 0.00 0.03 -0.04 1.22 1.13 3n9qA1 SER 533 H -0.13 0.29 -0.20 -0.55 8.46 7.88 3n9qA1 SER 533 HA -0.06 0.04 0.65 -0.75 4.49 4.37 3n9qA1 SER 533 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.94 3n9qA1 SER 533 HB3 -0.12 0.14 0.15 -0.04 3.93 4.06 3n9qA1 PRO 534 HA -0.06 0.15 0.41 -0.51 4.44 4.43 3n9qA1 PRO 534 HB2 -0.03 -0.06 -0.05 -0.04 2.28 2.10 3n9qA1 PRO 534 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 3n9qA1 PRO 534 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 3n9qA1 PRO 534 HG3 -0.03 0.09 0.12 -0.04 2.03 2.16 3n9qA1 PRO 534 HD2 -0.04 -0.04 0.19 -0.04 3.68 3.75 3n9qA1 PRO 534 HD3 -0.04 0.18 0.31 -0.04 3.65 4.06 3n9qA1 ASP 535 H -0.06 0.01 -0.31 -0.55 8.40 7.49 3n9qA1 ASP 535 HA -0.04 -0.01 0.39 -0.75 4.63 4.22 3n9qA1 ASP 535 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 3n9qA1 ASP 535 HB3 -0.05 0.11 -0.01 -0.04 2.70 2.70 3n9qA1 THR 536 H -0.03 -0.13 0.26 -0.55 8.28 7.83 3n9qA1 THR 536 HA -0.03 0.29 0.81 -0.75 4.39 4.70 3n9qA1 THR 536 HB -0.03 0.17 -0.14 -0.04 4.32 4.28 3n9qA1 THR 536 HG23 -0.11 -0.05 -0.13 -0.04 1.22 0.89 3n9qA1 THR 537 H -0.01 -0.08 0.17 -0.55 8.28 7.81 3n9qA1 THR 537 HA -0.01 0.35 0.79 -0.75 4.39 4.76 3n9qA1 THR 537 HB 0.05 0.03 0.14 -0.04 4.32 4.50 3n9qA1 THR 537 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 3n9qA1 THR 538 H 0.06 0.10 -0.17 -0.55 8.28 7.72 3n9qA1 THR 538 HA 0.18 0.19 0.88 -0.75 4.39 4.88 3n9qA1 THR 538 HB 0.13 0.05 -0.03 -0.04 4.32 4.42 3n9qA1 THR 538 HG23 0.12 0.04 -0.19 -0.04 1.22 1.14 3n9qA1 TRP 539 H 0.43 0.19 0.11 -0.55 7.97 8.15 3n9qA1 TRP 539 HA 0.12 0.11 0.55 -0.75 4.62 4.65 3n9qA1 TRP 539 HB2 0.39 0.11 0.08 -0.04 3.23 3.78 3n9qA1 TRP 539 HB3 0.21 -0.06 0.08 -0.04 3.23 3.42 3n9qA1 TRP 539 HD1 -0.06 0.06 -0.00 -0.04 7.22 7.18 3n9qA1 TRP 539 HE1 0.18 0.05 -0.06 -0.04 10.20 10.33 3n9qA1 TRP 539 HE3 0.18 -0.01 -0.13 -0.04 7.59 7.59 3n9qA1 TRP 539 HZ2 -0.02 0.05 -0.10 -0.04 7.44 7.33 3n9qA1 TRP 539 HZ3 0.20 0.10 -0.13 -0.04 7.13 7.26 3n9qA1 TRP 539 HH2 0.31 0.11 -0.12 -0.04 7.19 7.45 3n9qA1 PHE 540 H -0.22 0.20 0.14 -0.55 8.34 7.91 3n9qA1 PHE 540 HA -0.47 0.13 0.25 -0.75 4.62 3.78 3n9qA1 PHE 540 HB2 -1.30 0.13 0.06 -0.04 3.15 2.00 3n9qA1 PHE 540 HB3 -1.50 -0.06 0.05 -0.04 3.06 1.51 3n9qA1 PHE 540 HD2 -1.39 0.03 -0.17 -0.04 7.28 5.70 3n9qA1 PHE 540 HE2 -0.29 -0.00 -0.33 -0.04 7.38 6.72 3n9qA1 PHE 540 HZ -0.17 0.05 -0.06 -0.04 7.32 7.10 3n9qA1 GLY 541 H -1.70 0.08 -0.34 -0.55 8.43 5.93 3n9qA1 GLY 541 HA2 -0.81 0.03 0.28 -0.51 4.01 3.00 3n9qA1 GLY 541 HA3 -1.15 0.10 0.18 -0.51 4.01 2.62 3n9qA1 ASP 542 H -0.01 0.45 -0.45 -0.55 8.40 7.84 3n9qA1 ASP 542 HA 0.07 0.11 0.53 -0.75 4.63 4.59 3n9qA1 ASP 542 HB2 0.16 0.12 0.02 -0.04 2.71 2.97 3n9qA1 ASP 542 HB3 0.12 0.00 0.07 -0.04 2.70 2.85 3n9qA1 ILE 543 H -0.31 0.44 -0.22 -0.55 8.25 7.61 3n9qA1 ILE 543 HA -0.09 0.23 1.00 -0.75 4.18 4.56 3n9qA1 ILE 543 HB -0.07 -0.01 0.12 -0.04 1.89 1.88 3n9qA1 ILE 543 HG12 -0.18 -0.00 -0.03 -0.04 1.49 1.24 3n9qA1 ILE 543 HG13 -0.44 0.09 -0.21 -0.04 1.21 0.61 3n9qA1 ILE 543 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 3n9qA1 ILE 543 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 3n9qA1 ALA 544 H -0.42 0.23 -0.25 -0.55 8.40 7.41 3n9qA1 ALA 544 HA -0.36 0.19 0.46 -0.75 4.34 3.88 3n9qA1 ALA 544 HB3 -0.88 0.01 0.04 -0.04 1.41 0.54 3n9qA1 ASN 545 H -0.14 0.15 -0.52 -0.55 8.53 7.47 3n9qA1 ASN 545 HA -0.06 0.05 0.23 -0.75 4.76 4.23 3n9qA1 ASN 545 HB2 -0.07 0.03 -0.20 -0.04 2.88 2.59 3n9qA1 ASN 545 HB3 -0.07 0.13 -0.04 -0.04 2.79 2.76 3n9qA1 ASN 545 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.96 3n9qA1 ASN 545 HD22 -0.04 -0.02 -0.00 -0.04 7.74 7.64 3n9qA1 GLY 546 H -0.08 0.10 -0.18 -0.55 8.43 7.72 3n9qA1 GLY 546 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 3n9qA1 GLY 546 HA3 -0.00 0.09 0.36 -0.51 4.01 3.94 3n9qA1 ALA 547 H -0.11 0.25 -0.44 -0.55 8.40 7.55 3n9qA1 ALA 547 HA -0.02 0.09 0.57 -0.75 4.34 4.23 3n9qA1 ALA 547 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.32 3n9qA1 VAL 548 H -0.05 -0.05 -0.25 -0.55 8.24 7.35 3n9qA1 VAL 548 HA 0.16 0.30 0.38 -0.75 4.13 4.21 3n9qA1 VAL 548 HB 0.01 -0.04 0.03 -0.04 2.12 2.09 3n9qA1 VAL 548 HG13 0.44 -0.01 -0.30 -0.04 0.97 1.06 3n9qA1 VAL 548 HG23 -0.28 -0.04 -0.21 -0.04 0.95 0.38 3n9qA1 LYS 549 H 0.27 0.58 0.40 -0.55 8.42 9.11 3n9qA1 LYS 549 HA 0.20 0.37 0.88 -0.75 4.32 5.02 3n9qA1 LYS 549 HB2 0.18 -0.11 -0.01 -0.04 1.87 1.89 3n9qA1 LYS 549 HB3 0.13 0.01 -0.19 -0.04 1.79 1.70 3n9qA1 LYS 549 HG2 0.16 0.21 -0.15 -0.04 1.46 1.64 3n9qA1 LYS 549 HG3 0.14 -0.23 -0.07 -0.04 1.46 1.26 3n9qA1 LYS 549 HD2 0.10 0.14 -0.38 -0.04 1.69 1.52 3n9qA1 LYS 549 HD3 0.12 0.26 -0.54 -0.04 1.68 1.48 3n9qA1 LYS 549 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.96 3n9qA1 LYS 549 HE3 0.07 0.09 -0.12 -0.04 2.99 2.98 3n9qA1 ARG 550 H 0.16 0.81 0.23 -0.55 8.46 9.11 3n9qA1 ARG 550 HA 0.08 0.23 0.89 -0.75 4.34 4.78 3n9qA1 ARG 550 HB2 0.29 -0.04 -0.11 -0.04 1.90 2.00 3n9qA1 ARG 550 HB3 0.13 0.14 -0.05 -0.04 1.80 1.98 3n9qA1 ARG 550 HG2 0.02 -0.12 -0.36 -0.04 1.67 1.17 3n9qA1 ARG 550 HG3 -0.05 -0.05 -0.14 -0.04 1.67 1.39 3n9qA1 ARG 550 HD2 0.14 -0.04 -0.16 -0.04 3.22 3.12 3n9qA1 ARG 550 HD3 0.12 0.22 -0.06 -0.04 3.22 3.45 3n9qA1 VAL 551 H -0.05 0.64 0.24 -0.55 8.24 8.52 3n9qA1 VAL 551 HA 0.00 0.09 0.77 -0.75 4.13 4.24 3n9qA1 VAL 551 HB -0.02 0.05 -0.10 -0.04 2.12 2.01 3n9qA1 VAL 551 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3n9qA1 VAL 551 HG23 -0.08 -0.02 -0.25 -0.04 0.95 0.56 3n9qA1 VAL 552 H 0.01 0.16 0.10 -0.55 8.24 7.95 3n9qA1 VAL 552 HA 0.03 0.18 0.87 -0.75 4.13 4.46 3n9qA1 VAL 552 HB 0.02 -0.03 0.09 -0.04 2.12 2.15 3n9qA1 VAL 552 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 3n9qA1 VAL 552 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 3n9qA1 ILE 553 H 0.09 0.82 0.38 -0.55 8.25 8.99 3n9qA1 ILE 553 HA 0.02 0.14 0.88 -0.75 4.18 4.46 3n9qA1 ILE 553 HB 0.14 -0.05 0.04 -0.04 1.89 1.97 3n9qA1 ILE 553 HG12 -0.17 -0.02 -0.19 -0.04 1.49 1.06 3n9qA1 ILE 553 HG13 -0.06 0.06 -0.26 -0.04 1.21 0.90 3n9qA1 ILE 553 HG23 0.06 0.01 -0.24 -0.04 0.93 0.72 3n9qA1 ILE 553 HD13 -0.06 -0.04 -0.32 -0.04 0.88 0.41 3n9qA1 LYS 554 H 0.03 0.16 0.10 -0.55 8.42 8.16 3n9qA1 LYS 554 HA 0.04 0.19 0.96 -0.75 4.32 4.76 3n9qA1 LYS 554 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 3n9qA1 LYS 554 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 3n9qA1 LYS 554 HG2 0.03 0.02 -0.08 -0.04 1.46 1.39 3n9qA1 LYS 554 HG3 0.03 -0.06 -0.31 -0.04 1.46 1.08 3n9qA1 LYS 554 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3n9qA1 LYS 554 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 3n9qA1 LYS 554 HE2 0.02 0.01 -0.09 -0.04 2.99 2.88 3n9qA1 LYS 554 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 3n9qA1 GLU 555 H 0.02 0.15 0.21 -0.55 8.60 8.43 3n9qA1 GLU 555 HA -0.02 0.03 0.20 -0.75 4.29 3.74 3n9qA1 GLU 555 HB2 0.02 0.02 0.23 -0.04 2.09 2.32 3n9qA1 GLU 555 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 3n9qA1 GLU 555 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 3n9qA1 GLU 555 HG3 0.01 -0.04 -0.20 -0.04 2.34 2.07 3n9qA1 GLY 556 H -0.13 0.81 0.34 -0.55 8.43 8.90 3n9qA1 GLY 556 HA2 0.02 -0.04 0.46 -0.51 4.01 3.94 3n9qA1 GLY 556 HA3 0.04 0.04 0.63 -0.51 4.01 4.20 3n9qA1 GLN 557 H -0.03 0.50 -0.14 -0.55 8.47 8.25 3n9qA1 GLN 557 HA 0.07 0.30 0.71 -0.75 4.36 4.68 3n9qA1 GLN 557 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 3n9qA1 GLN 557 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 3n9qA1 GLN 557 HG2 0.03 0.18 0.11 -0.04 2.40 2.68 3n9qA1 GLN 557 HG3 0.02 0.14 -0.11 -0.04 2.39 2.40 3n9qA1 GLN 557 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 3n9qA1 GLN 557 HE22 0.03 0.04 0.03 -0.04 7.69 7.74 3n9qA1 THR 558 H 0.06 0.49 0.25 -0.55 8.28 8.53 3n9qA1 THR 558 HA 0.17 0.32 1.13 -0.75 4.39 5.26 3n9qA1 THR 558 HB 0.03 -0.09 0.05 -0.04 4.32 4.28 3n9qA1 THR 558 HG23 0.11 -0.01 -0.25 -0.04 1.22 1.04 3n9qA1 LEU 559 H 0.14 0.68 0.34 -0.55 8.37 8.99 3n9qA1 LEU 559 HA -0.03 0.27 1.09 -0.75 4.35 4.92 3n9qA1 LEU 559 HB2 -0.21 -0.03 -0.05 -0.04 1.64 1.31 3n9qA1 LEU 559 HB3 -0.21 -0.03 0.03 -0.04 1.64 1.39 3n9qA1 LEU 559 HG -0.30 0.02 -0.23 -0.04 1.64 1.08 3n9qA1 LEU 559 HD13 -0.23 0.04 -0.16 -0.04 0.93 0.54 3n9qA1 LEU 559 HD23 -1.14 -0.01 -0.18 -0.04 0.89 -0.47 3n9qA1 LEU 560 H 0.08 0.77 0.34 -0.55 8.37 9.01 3n9qA1 LEU 560 HA 0.31 0.30 1.05 -0.75 4.35 5.25 3n9qA1 LEU 560 HB2 0.33 -0.06 0.19 -0.04 1.64 2.06 3n9qA1 LEU 560 HB3 0.52 -0.00 0.01 -0.04 1.64 2.13 3n9qA1 LEU 560 HG -0.05 0.00 -0.35 -0.04 1.64 1.20 3n9qA1 LEU 560 HD13 -0.88 -0.03 -0.11 -0.04 0.93 -0.13 3n9qA1 LEU 560 HD23 0.15 0.03 -0.05 -0.04 0.89 0.98 3n9qA1 ILE 561 H 0.18 0.73 0.25 -0.55 8.25 8.86 3n9qA1 ILE 561 HA -0.20 0.19 0.94 -0.75 4.18 4.35 3n9qA1 ILE 561 HB -0.12 -0.06 0.10 -0.04 1.89 1.76 3n9qA1 ILE 561 HG12 -0.37 0.02 -0.20 -0.04 1.49 0.90 3n9qA1 ILE 561 HG13 -0.20 -0.11 -0.38 -0.04 1.21 0.47 3n9qA1 ILE 561 HG23 -0.23 0.09 -0.14 -0.04 0.93 0.61 3n9qA1 ILE 561 HD13 -0.46 0.00 -0.19 -0.04 0.88 0.20 3n9qA1 PRO 562 HA -1.01 -0.01 0.47 -0.51 4.44 3.38 3n9qA1 PRO 562 HB2 -0.29 0.15 -0.10 -0.04 2.28 2.00 3n9qA1 PRO 562 HB3 -1.64 -0.01 -0.13 -0.04 2.02 0.20 3n9qA1 PRO 562 HG2 -0.03 0.16 -0.43 -0.04 2.03 1.68 3n9qA1 PRO 562 HG3 -0.68 0.17 -0.35 -0.04 2.03 1.13 3n9qA1 PRO 562 HD2 -0.60 0.08 -0.03 -0.04 3.68 3.08 3n9qA1 PRO 562 HD3 -0.31 0.21 0.08 -0.04 3.65 3.59 3n9qA1 ALA 563 H -0.14 0.05 0.08 -0.55 8.40 7.84 3n9qA1 ALA 563 HA 0.01 0.14 0.08 -0.75 4.34 3.81 3n9qA1 ALA 563 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 3n9qA1 GLY 564 H 0.10 0.17 0.05 -0.55 8.43 8.19 3n9qA1 GLY 564 HA2 0.16 -0.04 0.25 -0.51 4.01 3.86 3n9qA1 GLY 564 HA3 0.16 0.08 0.11 -0.51 4.01 3.85 3n9qA1 TRP 565 H 0.35 0.29 -0.34 -0.55 7.97 7.72 3n9qA1 TRP 565 HA -0.03 0.08 0.49 -0.75 4.62 4.40 3n9qA1 TRP 565 HB2 -0.06 0.00 -0.00 -0.04 3.23 3.13 3n9qA1 TRP 565 HB3 -0.01 0.00 -0.13 -0.04 3.23 3.05 3n9qA1 TRP 565 HD1 -0.12 0.18 -0.28 -0.04 7.22 6.96 3n9qA1 TRP 565 HE1 -0.08 0.25 -0.03 -0.04 10.20 10.29 3n9qA1 TRP 565 HE3 0.01 0.02 -0.27 -0.04 7.59 7.31 3n9qA1 TRP 565 HZ2 -0.03 0.15 0.17 -0.04 7.44 7.69 3n9qA1 TRP 565 HZ3 0.00 -0.02 -0.25 -0.04 7.13 6.82 3n9qA1 TRP 565 HH2 -0.02 -0.10 0.03 -0.04 7.19 7.06 3n9qA1 ILE 566 H -0.03 0.42 0.26 -0.55 8.25 8.36 3n9qA1 ILE 566 HA -0.15 0.20 0.61 -0.75 4.18 4.09 3n9qA1 ILE 566 HB -0.05 -0.08 0.11 -0.04 1.89 1.83 3n9qA1 ILE 566 HG12 -0.47 -0.04 -0.13 -0.04 1.49 0.81 3n9qA1 ILE 566 HG13 -0.12 0.17 -0.02 -0.04 1.21 1.19 3n9qA1 ILE 566 HG23 -0.43 -0.02 -0.18 -0.04 0.93 0.25 3n9qA1 ILE 566 HD13 -0.15 -0.01 -0.17 -0.04 0.88 0.51 3n9qA1 HIS 567 H -0.37 0.54 0.36 -0.55 8.41 8.40 3n9qA1 HIS 567 HA 0.19 0.37 0.91 -0.75 4.63 5.35 3n9qA1 HIS 567 HB2 0.12 0.00 -0.06 -0.04 3.26 3.28 3n9qA1 HIS 567 HB3 0.15 0.01 -0.38 -0.04 3.20 2.93 3n9qA1 HIS 567 HD2 -0.12 -0.03 -0.35 -0.04 6.97 6.43 3n9qA1 HIS 567 HE1 -0.08 -0.14 -0.08 -0.04 7.75 7.40 3n9qA1 ALA 568 H -0.12 0.59 0.37 -0.55 8.40 8.70 3n9qA1 ALA 568 HA -0.39 0.29 0.51 -0.75 4.34 4.00 3n9qA1 ALA 568 HB3 -0.94 -0.02 0.02 -0.04 1.41 0.42 3n9qA1 VAL 569 H -0.34 0.55 0.24 -0.55 8.24 8.13 3n9qA1 VAL 569 HA -0.09 0.33 0.98 -0.75 4.13 4.60 3n9qA1 VAL 569 HB -1.29 0.03 -0.11 -0.04 2.12 0.71 3n9qA1 VAL 569 HG13 -0.37 -0.02 -0.30 -0.04 0.97 0.24 3n9qA1 VAL 569 HG23 -0.27 -0.02 -0.32 -0.04 0.95 0.29 3n9qA1 LEU 570 H 0.18 0.72 0.34 -0.55 8.37 9.07 3n9qA1 LEU 570 HA 0.33 0.26 0.96 -0.75 4.35 5.15 3n9qA1 LEU 570 HB2 0.73 -0.01 -0.03 -0.04 1.64 2.28 3n9qA1 LEU 570 HB3 0.46 -0.01 0.11 -0.04 1.64 2.15 3n9qA1 LEU 570 HG 0.20 -0.05 -0.40 -0.04 1.64 1.35 3n9qA1 LEU 570 HD13 0.31 0.06 -0.11 -0.04 0.93 1.15 3n9qA1 LEU 570 HD23 0.17 -0.00 -0.12 -0.04 0.89 0.89 3n9qA1 THR 571 H 0.16 0.69 0.13 -0.55 8.28 8.71 3n9qA1 THR 571 HA 0.09 0.28 1.00 -0.75 4.39 5.01 3n9qA1 THR 571 HB 0.08 -0.06 0.15 -0.04 4.32 4.45 3n9qA1 THR 571 HG23 0.07 -0.03 -0.23 -0.04 1.22 0.99 3n9qA1 PRO 572 HA 0.06 0.04 0.34 -0.51 4.44 4.37 3n9qA1 PRO 572 HB2 0.04 0.01 -0.11 -0.04 2.28 2.18 3n9qA1 PRO 572 HB3 0.04 0.04 0.02 -0.04 2.02 2.07 3n9qA1 PRO 572 HG2 0.06 0.01 -0.18 -0.04 2.03 1.88 3n9qA1 PRO 572 HG3 0.08 0.02 -0.13 -0.04 2.03 1.96 3n9qA1 PRO 572 HD2 0.07 0.48 0.05 -0.04 3.68 4.24 3n9qA1 PRO 572 HD3 0.10 0.37 0.05 -0.04 3.65 4.13 3n9qA1 VAL 573 H 0.05 0.32 -0.27 -0.55 8.24 7.79 3n9qA1 VAL 573 HA 0.01 0.11 0.83 -0.75 4.13 4.32 3n9qA1 VAL 573 HB 0.04 -0.06 -0.04 -0.04 2.12 2.01 3n9qA1 VAL 573 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 3n9qA1 VAL 573 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.67 3n9qA1 ASP 574 H -0.02 0.11 0.18 -0.55 8.40 8.11 3n9qA1 ASP 574 HA 0.07 0.21 0.57 -0.75 4.63 4.72 3n9qA1 ASP 574 HB2 -0.05 -0.04 0.18 -0.04 2.71 2.76 3n9qA1 ASP 574 HB3 0.07 0.02 0.02 -0.04 2.70 2.76 3n9qA1 SER 575 H 0.26 0.43 0.39 -0.55 8.46 9.00 3n9qA1 SER 575 HA 0.09 0.22 0.94 -0.75 4.49 4.98 3n9qA1 SER 575 HB2 0.05 -0.08 0.02 -0.04 3.95 3.90 3n9qA1 SER 575 HB3 0.03 0.01 -0.02 -0.04 3.93 3.91 3n9qA1 LEU 576 H 0.00 0.70 0.35 -0.55 8.37 8.87 3n9qA1 LEU 576 HA -0.17 0.29 0.98 -0.75 4.35 4.69 3n9qA1 LEU 576 HB2 -0.02 -0.05 -0.07 -0.04 1.64 1.46 3n9qA1 LEU 576 HB3 0.04 -0.08 0.15 -0.04 1.64 1.70 3n9qA1 LEU 576 HG -0.03 0.03 -0.20 -0.04 1.64 1.40 3n9qA1 LEU 576 HD13 -0.23 0.05 0.04 -0.04 0.93 0.75 3n9qA1 LEU 576 HD23 0.15 -0.01 -0.21 -0.04 0.89 0.77 3n9qA1 VAL 577 H -0.27 0.78 0.38 -0.55 8.24 8.58 3n9qA1 VAL 577 HA -0.13 0.17 1.12 -0.75 4.13 4.53 3n9qA1 VAL 577 HB -0.29 -0.04 -0.06 -0.04 2.12 1.69 3n9qA1 VAL 577 HG13 -0.94 0.03 -0.36 -0.04 0.97 -0.34 3n9qA1 VAL 577 HG23 -0.12 -0.03 -0.35 -0.04 0.95 0.40 3n9qA1 PHE 578 H 0.14 0.56 0.33 -0.55 8.34 8.81 3n9qA1 PHE 578 HA 0.09 0.29 1.01 -0.75 4.62 5.26 3n9qA1 PHE 578 HB2 0.12 -0.03 0.16 -0.04 3.15 3.36 3n9qA1 PHE 578 HB3 0.20 0.09 0.00 -0.04 3.06 3.31 3n9qA1 PHE 578 HD2 0.18 0.05 -0.10 -0.04 7.28 7.37 3n9qA1 PHE 578 HE2 -0.35 -0.04 -0.13 -0.04 7.38 6.82 3n9qA1 PHE 578 HZ -0.06 -0.08 -0.12 -0.04 7.32 7.03 3n9qA1 GLY 579 H 0.13 0.60 0.19 -0.55 8.43 8.81 3n9qA1 GLY 579 HA2 -0.49 0.06 0.45 -0.51 4.01 3.51 3n9qA1 GLY 579 HA3 -0.16 0.07 0.43 -0.51 4.01 3.84 3n9qA1 GLY 580 H -0.54 0.50 0.32 -0.55 8.43 8.16 3n9qA1 GLY 580 HA2 0.14 0.03 0.48 -0.51 4.01 4.15 3n9qA1 GLY 580 HA3 -0.04 0.26 0.21 -0.51 4.01 3.93 3n9qA1 ASN 581 H 0.28 0.77 0.39 -0.55 8.53 9.42 3n9qA1 ASN 581 HA 0.30 0.45 1.06 -0.75 4.76 5.81 3n9qA1 ASN 581 HB2 0.50 -0.02 0.04 -0.04 2.88 3.35 3n9qA1 ASN 581 HB3 0.47 -0.02 -0.03 -0.04 2.79 3.17 3n9qA1 ASN 581 HD21 0.05 -0.05 -0.14 -0.04 7.03 6.84 3n9qA1 ASN 581 HD22 0.24 0.05 -0.17 -0.04 7.74 7.82 3n9qA1 PHE 582 H 0.04 0.56 0.24 -0.55 8.34 8.64 3n9qA1 PHE 582 HA 0.29 0.05 0.58 -0.75 4.62 4.77 3n9qA1 PHE 582 HB2 0.19 -0.06 0.07 -0.04 3.15 3.31 3n9qA1 PHE 582 HB3 0.19 0.12 -0.18 -0.04 3.06 3.15 3n9qA1 PHE 582 HD2 0.26 0.03 -0.46 -0.04 7.28 7.08 3n9qA1 PHE 582 HE2 0.25 -0.02 -0.31 -0.04 7.38 7.26 3n9qA1 PHE 582 HZ 0.55 0.02 -0.24 -0.04 7.32 7.61 3n9qA1 LEU 583 H 0.32 0.09 0.24 -0.55 8.37 8.46 3n9qA1 LEU 583 HA 0.07 0.21 0.90 -0.75 4.35 4.78 3n9qA1 LEU 583 HB2 -0.03 -0.11 0.09 -0.04 1.64 1.54 3n9qA1 LEU 583 HB3 -0.11 0.07 0.02 -0.04 1.64 1.58 3n9qA1 LEU 583 HG -0.08 -0.09 -0.19 -0.04 1.64 1.24 3n9qA1 LEU 583 HD13 -0.79 0.01 -0.06 -0.04 0.93 0.05 3n9qA1 LEU 583 HD23 -0.08 0.03 -0.12 -0.04 0.89 0.69 3n9qA1 HIS 584 H -0.07 0.31 0.17 -0.55 8.41 8.28 3n9qA1 HIS 584 HA 0.09 0.24 0.65 -0.75 4.63 4.85 3n9qA1 HIS 584 HB2 0.25 -0.01 0.10 -0.04 3.26 3.56 3n9qA1 HIS 584 HB3 0.40 0.12 -0.32 -0.04 3.20 3.35 3n9qA1 HIS 584 HD2 0.12 0.02 -0.19 -0.04 6.97 6.88 3n9qA1 HIS 584 HE1 0.52 0.24 -0.05 -0.04 7.75 8.42 3n9qA1 LEU 585 H 0.13 0.30 0.16 -0.55 8.37 8.41 3n9qA1 LEU 585 HA -0.08 0.07 0.34 -0.75 4.35 3.92 3n9qA1 LEU 585 HB2 0.09 0.04 0.16 -0.04 1.64 1.89 3n9qA1 LEU 585 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 3n9qA1 LEU 585 HG 0.01 0.00 0.04 -0.04 1.64 1.65 3n9qA1 LEU 585 HD13 -0.27 0.00 -0.02 -0.04 0.93 0.60 3n9qA1 LEU 585 HD23 0.18 0.02 -0.00 -0.04 0.89 1.04 3n9qA1 GLY 586 H 0.27 0.06 -0.21 -0.55 8.43 8.00 3n9qA1 GLY 586 HA2 0.11 0.08 0.43 -0.51 4.01 4.13 3n9qA1 GLY 586 HA3 0.29 0.19 0.21 -0.51 4.01 4.19 3n9qA1 ASN 587 H -0.43 0.24 -0.36 -0.55 8.53 7.44 3n9qA1 ASN 587 HA -0.04 0.28 0.98 -0.75 4.76 5.22 3n9qA1 ASN 587 HB2 -0.64 -0.03 0.12 -0.04 2.88 2.29 3n9qA1 ASN 587 HB3 -0.14 -0.05 0.26 -0.04 2.79 2.82 3n9qA1 ASN 587 HD21 0.17 0.59 0.05 -0.04 7.03 7.80 3n9qA1 ASN 587 HD22 0.08 0.15 -0.13 -0.04 7.74 7.81 3n9qA1 LEU 588 H -0.08 0.49 -0.21 -0.55 8.37 8.02 3n9qA1 LEU 588 HA -0.07 0.04 0.31 -0.75 4.35 3.87 3n9qA1 LEU 588 HB2 -0.09 0.04 0.18 -0.04 1.64 1.74 3n9qA1 LEU 588 HB3 -0.06 0.03 0.15 -0.04 1.64 1.72 3n9qA1 LEU 588 HG -0.08 -0.02 -0.18 -0.04 1.64 1.32 3n9qA1 LEU 588 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3n9qA1 LEU 588 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 3n9qA1 GLU 589 H -0.03 0.19 -0.14 -0.55 8.60 8.07 3n9qA1 GLU 589 HA -0.04 0.07 0.42 -0.75 4.29 3.99 3n9qA1 GLU 589 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.10 3n9qA1 GLU 589 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 3n9qA1 GLU 589 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.28 3n9qA1 GLU 589 HG3 -0.01 0.04 0.07 -0.04 2.34 2.39 3n9qA1 MET 590 H -0.01 0.15 -0.16 -0.55 8.47 7.91 3n9qA1 MET 590 HA 0.03 0.04 0.46 -0.75 4.52 4.29 3n9qA1 MET 590 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 3n9qA1 MET 590 HB3 -0.00 0.07 0.12 -0.04 2.03 2.18 3n9qA1 MET 590 HG2 0.04 0.25 -0.17 -0.04 2.63 2.71 3n9qA1 MET 590 HG3 0.06 -0.08 -0.33 -0.04 2.56 2.16 3n9qA1 MET 590 HE3 0.01 0.05 0.04 -0.04 2.10 2.16 3n9qA1 GLN 591 H -0.02 0.65 -0.05 -0.55 8.47 8.50 3n9qA1 GLN 591 HA 0.02 0.07 0.52 -0.75 4.36 4.22 3n9qA1 GLN 591 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 3n9qA1 GLN 591 HB3 0.14 -0.01 0.02 -0.04 2.02 2.13 3n9qA1 GLN 591 HG2 0.01 0.21 -0.01 -0.04 2.40 2.56 3n9qA1 GLN 591 HG3 -0.05 0.02 0.12 -0.04 2.39 2.44 3n9qA1 GLN 591 HE21 -0.11 -0.09 -0.09 -0.04 6.97 6.64 3n9qA1 GLN 591 HE22 0.01 0.07 -0.03 -0.04 7.69 7.70 3n9qA1 MET 592 H -0.02 0.54 -0.17 -0.55 8.47 8.27 3n9qA1 MET 592 HA 0.02 0.00 0.51 -0.75 4.52 4.30 3n9qA1 MET 592 HB2 -0.08 0.12 0.15 -0.04 2.15 2.30 3n9qA1 MET 592 HB3 -0.14 -0.06 0.03 -0.04 2.03 1.83 3n9qA1 MET 592 HG2 -0.05 0.29 0.09 -0.04 2.63 2.91 3n9qA1 MET 592 HG3 -0.10 -0.02 -0.01 -0.04 2.56 2.38 3n9qA1 MET 592 HE3 -0.41 -0.01 -0.03 -0.04 2.10 1.61 3n9qA1 ARG 593 H -0.09 0.55 -0.09 -0.55 8.46 8.28 3n9qA1 ARG 593 HA -0.11 -0.01 0.44 -0.75 4.34 3.91 3n9qA1 ARG 593 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 3n9qA1 ARG 593 HB3 -0.00 0.13 0.20 -0.04 1.80 2.08 3n9qA1 ARG 593 HG2 0.17 0.01 -0.04 -0.04 1.67 1.77 3n9qA1 ARG 593 HG3 -0.16 0.01 -0.22 -0.04 1.67 1.25 3n9qA1 ARG 593 HD2 0.08 -0.00 0.02 -0.04 3.22 3.28 3n9qA1 ARG 593 HD3 0.13 -0.03 -0.04 -0.04 3.22 3.24 3n9qA1 VAL 594 H -0.11 0.52 -0.32 -0.55 8.24 7.78 3n9qA1 VAL 594 HA -0.29 0.04 0.43 -0.75 4.13 3.55 3n9qA1 VAL 594 HB -0.04 0.18 -0.00 -0.04 2.12 2.22 3n9qA1 VAL 594 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 3n9qA1 VAL 594 HG23 -0.07 0.04 0.01 -0.04 0.95 0.89 3n9qA1 TYR 595 H -0.06 0.57 -0.13 -0.55 8.29 8.11 3n9qA1 TYR 595 HA -0.28 -0.07 0.54 -0.75 4.56 4.00 3n9qA1 TYR 595 HB2 -0.45 0.09 0.15 -0.04 3.06 2.81 3n9qA1 TYR 595 HB3 -0.23 0.16 0.19 -0.04 2.98 3.05 3n9qA1 TYR 595 HD2 -0.16 -0.01 0.02 -0.04 7.15 6.96 3n9qA1 TYR 595 HE2 -0.27 0.00 -0.02 -0.04 6.85 6.52 3n9qA1 HIS 596 H -0.33 0.65 -0.14 -0.55 8.41 8.05 3n9qA1 HIS 596 HA -0.18 -0.00 0.40 -0.75 4.63 4.10 3n9qA1 HIS 596 HB2 -0.07 0.16 0.10 -0.04 3.26 3.42 3n9qA1 HIS 596 HB3 -0.06 -0.05 0.02 -0.04 3.20 3.07 3n9qA1 HIS 596 HD2 0.03 -0.07 -0.07 -0.04 6.97 6.81 3n9qA1 HIS 596 HE1 0.03 -0.04 -0.08 -0.04 7.75 7.61 3n9qA1 LEU 597 H -0.10 0.41 -0.28 -0.55 8.37 7.84 3n9qA1 LEU 597 HA -0.08 0.01 0.42 -0.75 4.35 3.94 3n9qA1 LEU 597 HB2 -0.33 0.02 0.10 -0.04 1.64 1.39 3n9qA1 LEU 597 HB3 -0.22 0.10 0.23 -0.04 1.64 1.70 3n9qA1 LEU 597 HG -0.02 0.01 -0.25 -0.04 1.64 1.34 3n9qA1 LEU 597 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 3n9qA1 LEU 597 HD23 -0.42 -0.02 -0.04 -0.04 0.89 0.37 3n9qA1 GLU 598 H -0.09 0.66 -0.03 -0.55 8.60 8.60 3n9qA1 GLU 598 HA 0.00 0.02 0.47 -0.75 4.29 4.03 3n9qA1 GLU 598 HB2 -0.14 0.11 0.18 -0.04 2.09 2.20 3n9qA1 GLU 598 HB3 -0.11 -0.05 0.01 -0.04 1.99 1.80 3n9qA1 GLU 598 HG2 0.23 0.01 0.04 -0.04 2.34 2.58 3n9qA1 GLU 598 HG3 0.04 0.21 0.08 -0.04 2.34 2.63 3n9qA1 ASN 599 H -0.25 0.61 -0.12 -0.55 8.53 8.22 3n9qA1 ASN 599 HA -0.26 -0.01 0.37 -0.75 4.76 4.11 3n9qA1 ASN 599 HB2 -0.22 0.08 0.13 -0.04 2.88 2.83 3n9qA1 ASN 599 HB3 -0.21 -0.02 0.01 -0.04 2.79 2.52 3n9qA1 ASN 599 HD21 -1.57 -0.10 -0.08 -0.04 7.03 5.23 3n9qA1 ASN 599 HD22 -0.40 -0.01 -0.09 -0.04 7.74 7.20 3n9qA1 ALA 600 H -0.10 0.56 -0.20 -0.55 8.40 8.11 3n9qA1 ALA 600 HA -0.08 0.01 0.44 -0.75 4.34 3.96 3n9qA1 ALA 600 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 3n9qA1 ILE 601 H -0.07 0.50 -0.07 -0.55 8.25 8.07 3n9qA1 ILE 601 HA -0.07 0.04 0.45 -0.75 4.18 3.85 3n9qA1 ILE 601 HB -0.03 0.07 0.16 -0.04 1.89 2.05 3n9qA1 ILE 601 HG12 -0.11 0.02 0.05 -0.04 1.49 1.41 3n9qA1 ILE 601 HG13 -0.06 0.10 0.11 -0.04 1.21 1.32 3n9qA1 ILE 601 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.65 3n9qA1 ILE 601 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 3n9qA1 ARG 602 H -0.11 0.59 -0.17 -0.55 8.46 8.22 3n9qA1 ARG 602 HA -0.06 -0.03 0.25 -0.75 4.34 3.76 3n9qA1 ARG 602 HB2 -0.19 0.08 0.05 -0.04 1.90 1.80 3n9qA1 ARG 602 HB3 -0.14 -0.05 -0.01 -0.04 1.80 1.56 3n9qA1 ARG 602 HG2 -0.11 -0.06 -0.07 -0.04 1.67 1.39 3n9qA1 ARG 602 HG3 -0.37 0.14 -0.06 -0.04 1.67 1.34 3n9qA1 ARG 602 HD2 -0.21 0.00 -0.06 -0.04 3.22 2.91 3n9qA1 ARG 602 HD3 -0.54 -0.05 -0.12 -0.04 3.22 2.47 3n9qA1 LYS 603 H -0.08 0.34 -0.39 -0.55 8.42 7.73 3n9qA1 LYS 603 HA -0.06 -0.02 0.52 -0.75 4.32 4.01 3n9qA1 LYS 603 HB2 -0.06 0.29 0.16 -0.04 1.87 2.22 3n9qA1 LYS 603 HB3 -0.05 -0.09 0.02 -0.04 1.79 1.63 3n9qA1 LYS 603 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.36 3n9qA1 LYS 603 HG3 -0.08 0.17 0.07 -0.04 1.46 1.58 3n9qA1 LYS 603 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 3n9qA1 LYS 603 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 3n9qA1 LYS 603 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3n9qA1 LYS 603 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.79 3n9qA1 GLU 604 H -0.05 0.35 -0.38 -0.55 8.60 7.97 3n9qA1 GLU 604 HA -0.04 0.04 0.72 -0.75 4.29 4.27 3n9qA1 GLU 604 HB2 -0.05 0.13 0.25 -0.04 2.09 2.38 3n9qA1 GLU 604 HB3 -0.05 0.00 0.08 -0.04 1.99 1.98 3n9qA1 GLU 604 HG2 -0.05 -0.02 0.05 -0.04 2.34 2.28 3n9qA1 GLU 604 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 3n9qA1 ILE 605 H -0.05 0.30 0.14 -0.55 8.25 8.09 3n9qA1 ILE 605 HA -0.04 0.08 0.47 -0.75 4.18 3.93 3n9qA1 ILE 605 HB -0.04 -0.17 0.16 -0.04 1.89 1.80 3n9qA1 ILE 605 HG12 -0.03 -0.00 -0.08 -0.04 1.49 1.33 3n9qA1 ILE 605 HG13 -0.04 0.24 -0.02 -0.04 1.21 1.34 3n9qA1 ILE 605 HG23 -0.06 0.02 0.05 -0.04 0.93 0.90 3n9qA1 ILE 605 HD13 0.01 -0.02 -0.50 -0.04 0.88 0.33 3n9qA1 ARG 606 H -0.02 0.18 0.13 -0.55 8.46 8.19 3n9qA1 ARG 606 HA -0.00 0.21 0.67 -0.75 4.34 4.46 3n9qA1 ARG 606 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.78 3n9qA1 ARG 606 HB3 -0.01 0.11 0.05 -0.04 1.80 1.92 3n9qA1 ARG 606 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 3n9qA1 ARG 606 HG3 -0.02 -0.04 0.14 -0.04 1.67 1.72 3n9qA1 ARG 606 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 3n9qA1 ARG 606 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 3n9qA1 SER 607 H 0.06 0.26 0.09 -0.55 8.46 8.32 3n9qA1 SER 607 HA 0.06 0.18 0.89 -0.75 4.49 4.87 3n9qA1 SER 607 HB2 0.13 0.04 -0.18 -0.04 3.95 3.90 3n9qA1 SER 607 HB3 0.45 0.01 -0.10 -0.04 3.93 4.25 3n9qA1 GLU 608 H 0.25 0.14 0.12 -0.55 8.60 8.57 3n9qA1 GLU 608 HA 0.13 0.13 0.59 -0.75 4.29 4.39 3n9qA1 GLU 608 HB2 0.39 0.00 0.10 -0.04 2.09 2.54 3n9qA1 GLU 608 HB3 0.07 -0.09 0.07 -0.04 1.99 2.00 3n9qA1 GLU 608 HG2 0.10 0.05 0.01 -0.04 2.34 2.46 3n9qA1 GLU 608 HG3 0.18 0.05 0.06 -0.04 2.34 2.59 3n9qA1 GLU 609 H 0.09 0.18 0.18 -0.55 8.60 8.50 3n9qA1 GLU 609 HA 0.24 0.13 0.34 -0.75 4.29 4.24 3n9qA1 GLU 609 HB2 0.04 -0.03 0.15 -0.04 2.09 2.20 3n9qA1 GLU 609 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 3n9qA1 GLU 609 HG2 0.06 0.02 0.06 -0.04 2.34 2.43 3n9qA1 GLU 609 HG3 0.05 0.05 0.09 -0.04 2.34 2.49 3n9qA1 LYS 610 H -0.06 0.02 -0.36 -0.55 8.42 7.46 3n9qA1 LYS 610 HA -0.12 0.13 0.27 -0.75 4.32 3.85 3n9qA1 LYS 610 HB2 -0.26 0.04 0.11 -0.04 1.87 1.72 3n9qA1 LYS 610 HB3 -0.18 -0.04 0.06 -0.04 1.79 1.58 3n9qA1 LYS 610 HG2 -0.55 -0.08 -0.09 -0.04 1.46 0.70 3n9qA1 LYS 610 HG3 -1.25 0.08 -0.34 -0.04 1.46 -0.09 3n9qA1 LYS 610 HD2 -0.36 0.01 -0.04 -0.04 1.69 1.25 3n9qA1 LYS 610 HD3 -0.22 -0.01 -0.01 -0.04 1.68 1.39 3n9qA1 LYS 610 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.78 3n9qA1 LYS 610 HE3 -0.46 0.03 -0.07 -0.04 2.99 2.45 3n9qA1 PHE 611 H 0.00 0.40 -0.47 -0.55 8.34 7.72 3n9qA1 PHE 611 HA -0.04 0.15 0.81 -0.75 4.62 4.79 3n9qA1 PHE 611 HB2 -0.40 0.09 0.02 -0.04 3.15 2.82 3n9qA1 PHE 611 HB3 -0.35 -0.00 0.13 -0.04 3.06 2.81 3n9qA1 PHE 611 HD2 -0.11 0.05 0.01 -0.04 7.28 7.19 3n9qA1 PHE 611 HE2 -0.09 -0.04 -0.04 -0.04 7.38 7.17 3n9qA1 PHE 611 HZ -0.11 -0.02 -0.04 -0.04 7.32 7.10 3n9qA1 TYR 612 H 0.11 0.48 -0.18 -0.55 8.29 8.15 3n9qA1 TYR 612 HA 0.30 0.10 0.86 -0.75 4.56 5.07 3n9qA1 TYR 612 HB2 0.08 0.10 0.03 -0.04 3.06 3.22 3n9qA1 TYR 612 HB3 0.11 -0.12 0.10 -0.04 2.98 3.03 3n9qA1 TYR 612 HD2 0.12 -0.05 -0.06 -0.04 7.15 7.11 3n9qA1 TYR 612 HE2 0.07 -0.02 -0.15 -0.04 6.85 6.71 3n9qA1 PHE 613 H 0.33 0.00 0.07 -0.55 8.34 8.19 3n9qA1 PHE 613 HA -0.67 0.15 0.29 -0.75 4.62 3.63 3n9qA1 PHE 613 HB2 0.06 -0.09 -0.26 -0.04 3.15 2.81 3n9qA1 PHE 613 HB3 0.15 -0.08 0.01 -0.04 3.06 3.09 3n9qA1 PHE 613 HD2 0.13 0.09 -0.36 -0.04 7.28 7.11 3n9qA1 PHE 613 HE2 0.09 0.01 -0.15 -0.04 7.38 7.29 3n9qA1 PHE 613 HZ 0.06 -0.09 -0.09 -0.04 7.32 7.16 3n9qA1 PRO 614 HA -0.02 0.03 0.41 -0.51 4.44 4.34 3n9qA1 PRO 614 HB2 -0.21 0.03 -0.00 -0.04 2.28 2.06 3n9qA1 PRO 614 HB3 -0.15 0.05 0.05 -0.04 2.02 1.93 3n9qA1 PRO 614 HG2 -0.46 -0.09 0.05 -0.04 2.03 1.49 3n9qA1 PRO 614 HG3 -0.35 0.15 0.08 -0.04 2.03 1.87 3n9qA1 PRO 614 HD2 -1.50 0.03 0.11 -0.04 3.68 2.28 3n9qA1 PRO 614 HD3 -1.08 0.19 0.19 -0.04 3.65 2.91 3n9qA1 ASN 615 H 0.08 0.15 0.18 -0.55 8.53 8.39 3n9qA1 ASN 615 HA 0.11 -0.03 0.35 -0.75 4.76 4.44 3n9qA1 ASN 615 HB2 0.07 0.23 -0.34 -0.04 2.88 2.81 3n9qA1 ASN 615 HB3 0.15 -0.11 0.18 -0.04 2.79 2.97 3n9qA1 ASN 615 HD21 0.02 -0.01 -0.00 -0.04 7.03 6.99 3n9qA1 ASN 615 HD22 0.00 0.46 -0.05 -0.04 7.74 8.12 3n9qA1 PHE 616 H 0.30 0.24 -0.27 -0.55 8.34 8.06 3n9qA1 PHE 616 HA 0.11 0.11 0.20 -0.75 4.62 4.30 3n9qA1 PHE 616 HB2 0.07 0.14 -0.01 -0.04 3.15 3.30 3n9qA1 PHE 616 HB3 -0.21 -0.06 0.07 -0.04 3.06 2.82 3n9qA1 PHE 616 HD2 -0.81 -0.01 -0.12 -0.04 7.28 6.30 3n9qA1 PHE 616 HE2 -0.44 0.08 -0.02 -0.04 7.38 6.95 3n9qA1 PHE 616 HZ -0.20 0.04 -0.15 -0.04 7.32 6.97 3n9qA1 GLU 617 H 0.04 0.09 -0.11 -0.55 8.60 8.08 3n9qA1 GLU 617 HA -0.30 0.10 0.38 -0.75 4.29 3.72 3n9qA1 GLU 617 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 3n9qA1 GLU 617 HB3 -0.15 0.05 -0.00 -0.04 1.99 1.84 3n9qA1 GLU 617 HG2 -1.35 0.01 -0.03 -0.04 2.34 0.94 3n9qA1 GLU 617 HG3 -0.28 -0.02 0.03 -0.04 2.34 2.02 3n9qA1 LEU 618 H 0.17 0.05 -0.19 -0.55 8.37 7.85 3n9qA1 LEU 618 HA 0.41 0.02 0.38 -0.75 4.35 4.41 3n9qA1 LEU 618 HB2 0.16 -0.03 0.10 -0.04 1.64 1.83 3n9qA1 LEU 618 HB3 0.19 0.12 0.11 -0.04 1.64 2.01 3n9qA1 LEU 618 HG 0.23 0.01 -0.27 -0.04 1.64 1.57 3n9qA1 LEU 618 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 3n9qA1 LEU 618 HD23 0.17 0.03 -0.03 -0.04 0.89 1.02 3n9qA1 LEU 619 H 0.19 0.65 -0.21 -0.55 8.37 8.45 3n9qA1 LEU 619 HA 0.25 0.04 0.35 -0.75 4.35 4.23 3n9qA1 LEU 619 HB2 0.22 0.11 0.09 -0.04 1.64 2.01 3n9qA1 LEU 619 HB3 -0.03 0.20 0.12 -0.04 1.64 1.89 3n9qA1 LEU 619 HG 0.18 -0.01 -0.07 -0.04 1.64 1.70 3n9qA1 LEU 619 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3n9qA1 LEU 619 HD23 -0.58 -0.04 -0.38 -0.04 0.89 -0.14 3n9qA1 HIS 620 H 0.18 0.39 -0.26 -0.55 8.41 8.18 3n9qA1 HIS 620 HA -0.04 -0.00 0.53 -0.75 4.63 4.37 3n9qA1 HIS 620 HB2 0.11 0.14 0.15 -0.04 3.26 3.62 3n9qA1 HIS 620 HB3 -0.21 -0.05 0.02 -0.04 3.20 2.91 3n9qA1 HIS 620 HD2 -0.27 -0.04 -0.01 -0.04 6.97 6.61 3n9qA1 HIS 620 HE1 -1.87 -0.02 -0.04 -0.04 7.75 5.77 3n9qA1 TRP 621 H 0.30 0.49 -0.04 -0.55 7.97 8.17 3n9qA1 TRP 621 HA 0.12 -0.00 0.53 -0.75 4.62 4.52 3n9qA1 TRP 621 HB2 0.11 0.12 0.19 -0.04 3.23 3.61 3n9qA1 TRP 621 HB3 0.08 -0.02 -0.01 -0.04 3.23 3.24 3n9qA1 TRP 621 HD1 0.17 -0.01 -0.28 -0.04 7.22 7.06 3n9qA1 TRP 621 HE1 0.31 -0.02 -0.07 -0.04 10.20 10.38 3n9qA1 TRP 621 HE3 0.07 -0.01 0.05 -0.04 7.59 7.65 3n9qA1 TRP 621 HZ2 0.23 0.03 -0.06 -0.04 7.44 7.60 3n9qA1 TRP 621 HZ3 0.05 -0.02 0.02 -0.04 7.13 7.13 3n9qA1 TRP 621 HH2 0.07 0.00 -0.07 -0.04 7.19 7.16 3n9qA1 MET 622 H 0.24 0.67 -0.07 -0.55 8.47 8.77 3n9qA1 MET 622 HA 0.07 0.03 0.40 -0.75 4.52 4.27 3n9qA1 MET 622 HB2 0.04 0.10 0.11 -0.04 2.15 2.35 3n9qA1 MET 622 HB3 -0.15 0.04 -0.03 -0.04 2.03 1.85 3n9qA1 MET 622 HG2 0.12 0.06 -0.01 -0.04 2.63 2.76 3n9qA1 MET 622 HG3 -0.07 0.02 -0.05 -0.04 2.56 2.43 3n9qA1 MET 622 HE3 0.12 -0.02 -0.12 -0.04 2.10 2.05 3n9qA1 TYR 623 H 0.14 0.51 -0.17 -0.55 8.29 8.22 3n9qA1 TYR 623 HA -0.06 0.08 0.41 -0.75 4.56 4.24 3n9qA1 TYR 623 HB2 -0.12 0.19 0.13 -0.04 3.06 3.22 3n9qA1 TYR 623 HB3 -0.11 0.00 0.09 -0.04 2.98 2.92 3n9qA1 TYR 623 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.99 3n9qA1 TYR 623 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 3n9qA1 MET 624 H 0.10 0.64 -0.14 -0.55 8.47 8.53 3n9qA1 MET 624 HA 0.05 -0.10 0.53 -0.75 4.52 4.26 3n9qA1 MET 624 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 3n9qA1 MET 624 HB3 0.04 0.15 0.19 -0.04 2.03 2.37 3n9qA1 MET 624 HG2 -0.07 -0.00 -0.04 -0.04 2.63 2.47 3n9qA1 MET 624 HG3 0.04 0.02 -0.21 -0.04 2.56 2.37 3n9qA1 MET 624 HE3 -0.13 0.03 -0.02 -0.04 2.10 1.94 3n9qA1 ARG 625 H 0.09 0.62 -0.09 -0.55 8.46 8.53 3n9qA1 ARG 625 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 3n9qA1 ARG 625 HB2 0.14 -0.00 0.12 -0.04 1.90 2.12 3n9qA1 ARG 625 HB3 0.05 0.07 0.16 -0.04 1.80 2.04 3n9qA1 ARG 625 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 3n9qA1 ARG 625 HG3 0.06 -0.07 0.01 -0.04 1.67 1.63 3n9qA1 ARG 625 HD2 -0.01 0.08 -0.10 -0.04 3.22 3.14 3n9qA1 ARG 625 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.12 3n9qA1 ASN 626 H -0.06 0.76 0.03 -0.55 8.53 8.72 3n9qA1 ASN 626 HA -0.08 0.09 0.46 -0.75 4.76 4.48 3n9qA1 ASN 626 HB2 -0.19 0.06 0.10 -0.04 2.88 2.82 3n9qA1 ASN 626 HB3 -0.16 -0.02 0.07 -0.04 2.79 2.65 3n9qA1 ASN 626 HD21 -0.18 0.03 0.01 -0.04 7.03 6.86 3n9qA1 ASN 626 HD22 -0.24 0.06 0.04 -0.04 7.74 7.56 3n9qA1 VAL 627 H -0.21 0.35 -0.22 -0.55 8.24 7.61 3n9qA1 VAL 627 HA -0.19 0.23 1.01 -0.75 4.13 4.44 3n9qA1 VAL 627 HB -0.95 0.05 0.21 -0.04 2.12 1.39 3n9qA1 VAL 627 HG13 -0.28 -0.03 -0.08 -0.04 0.97 0.54 3n9qA1 VAL 627 HG23 -0.63 0.01 -0.10 -0.04 0.95 0.19 3n9qA1 LEU 628 H -0.11 0.47 0.25 -0.55 8.37 8.43 3n9qA1 LEU 628 HA 0.02 0.00 0.38 -0.75 4.35 4.00 3n9qA1 LEU 628 HB2 0.05 0.05 0.25 -0.04 1.64 1.95 3n9qA1 LEU 628 HB3 0.04 -0.00 0.01 -0.04 1.64 1.64 3n9qA1 LEU 628 HG 0.07 0.00 0.04 -0.04 1.64 1.71 3n9qA1 LEU 628 HD13 0.18 -0.00 -0.02 -0.04 0.93 1.05 3n9qA1 LEU 628 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.91 3n9qA1 LEU 629 H 0.00 0.87 0.13 -0.55 8.37 8.82 3n9qA1 LEU 629 HA 0.04 -0.04 0.41 -0.75 4.35 4.01 3n9qA1 LEU 629 HB2 0.02 0.31 0.19 -0.04 1.64 2.13 3n9qA1 LEU 629 HB3 0.01 0.12 0.05 -0.04 1.64 1.79 3n9qA1 LEU 629 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 3n9qA1 LEU 629 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 3n9qA1 LEU 629 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 3n9qA1 GLU 630 H -0.02 0.27 -0.43 -0.55 8.60 7.87 3n9qA1 GLU 630 HA -0.00 -0.00 0.35 -0.75 4.29 3.88 3n9qA1 GLU 630 HB2 -0.03 0.13 0.02 -0.04 2.09 2.17 3n9qA1 GLU 630 HB3 -0.04 0.15 0.02 -0.04 1.99 2.08 3n9qA1 GLU 630 HG2 -0.01 -0.12 -0.01 -0.04 2.34 2.16 3n9qA1 GLU 630 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 3n9qA1 LYS 631 H 0.00 0.42 -0.25 -0.55 8.42 8.04 3n9qA1 LYS 631 HA 0.01 0.03 0.51 -0.75 4.32 4.12 3n9qA1 LYS 631 HB2 0.04 0.10 0.15 -0.04 1.87 2.12 3n9qA1 LYS 631 HB3 0.04 -0.09 0.01 -0.04 1.79 1.71 3n9qA1 LYS 631 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 3n9qA1 LYS 631 HG3 -0.01 0.15 0.04 -0.04 1.46 1.61 3n9qA1 LYS 631 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 3n9qA1 LYS 631 HD3 0.04 -0.09 -0.00 -0.04 1.68 1.59 3n9qA1 LYS 631 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.91 3n9qA1 LYS 631 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3n9qA1 ILE 632 H 0.06 0.60 0.03 -0.55 8.25 8.39 3n9qA1 ILE 632 HA 0.08 -0.00 0.57 -0.75 4.18 4.08 3n9qA1 ILE 632 HB 0.10 0.09 0.09 -0.04 1.89 2.13 3n9qA1 ILE 632 HG12 0.28 -0.09 -0.00 -0.04 1.49 1.63 3n9qA1 ILE 632 HG13 0.12 0.20 0.08 -0.04 1.21 1.57 3n9qA1 ILE 632 HG23 0.18 -0.02 -0.07 -0.04 0.93 0.97 3n9qA1 ILE 632 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.90 3n9qA1 THR 633 H 0.03 0.65 -0.14 -0.55 8.28 8.27 3n9qA1 THR 633 HA 0.02 0.02 0.47 -0.75 4.39 4.15 3n9qA1 THR 633 HB 0.01 0.10 0.14 -0.04 4.32 4.53 3n9qA1 THR 633 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 3n9qA1 GLU 634 H 0.01 0.62 -0.01 -0.55 8.60 8.67 3n9qA1 GLU 634 HA -0.00 0.02 0.37 -0.75 4.29 3.93 3n9qA1 GLU 634 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 3n9qA1 GLU 634 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.88 3n9qA1 GLU 634 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 3n9qA1 GLU 634 HG3 -0.00 0.09 0.13 -0.04 2.34 2.52 3n9qA1 ALA 635 H 0.01 0.51 -0.24 -0.55 8.40 8.12 3n9qA1 ALA 635 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 3n9qA1 ALA 635 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3n9qA1 ASN 636 H -0.00 0.48 -0.30 -0.55 8.53 8.16 3n9qA1 ASN 636 HA -0.03 -0.01 0.33 -0.75 4.76 4.29 3n9qA1 ASN 636 HB2 0.01 0.11 0.27 -0.04 2.88 3.22 3n9qA1 ASN 636 HB3 -0.00 -0.08 0.01 -0.04 2.79 2.67 3n9qA1 ASN 636 HD21 0.04 0.32 0.21 -0.04 7.03 7.56 3n9qA1 ASN 636 HD22 0.03 -0.09 0.05 -0.04 7.74 7.69 3n9qA1 GLN 637 H -0.01 0.42 -0.29 -0.55 8.47 8.05 3n9qA1 GLN 637 HA -0.01 0.01 0.35 -0.75 4.36 3.96 3n9qA1 GLN 637 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 3n9qA1 GLN 637 HB3 -0.01 -0.10 0.17 -0.04 2.02 2.04 3n9qA1 GLN 637 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.31 3n9qA1 GLN 637 HG3 -0.00 0.10 0.01 -0.04 2.39 2.47 3n9qA1 GLN 637 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 3n9qA1 GLN 637 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 3n9qA1 GLU 638 H -0.02 0.37 -1.00 -0.55 8.60 7.40 3n9qA1 GLU 638 HA -0.02 0.08 0.63 -0.75 4.29 4.23 3n9qA1 GLU 638 HB2 -0.02 0.08 0.05 -0.04 2.09 2.15 3n9qA1 GLU 638 HB3 -0.02 -0.25 0.20 -0.04 1.99 1.89 3n9qA1 GLU 638 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.19 3n9qA1 GLU 638 HG3 -0.01 0.05 -0.74 -0.04 2.34 1.60 3n9qA1 GLY 639 H -0.02 0.02 0.12 -0.55 8.43 8.00 3n9qA1 GLY 639 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 3n9qA1 GLY 639 HA3 -0.03 -0.15 0.43 -0.51 4.01 3.75 3n9qA1 SER 640 H -0.07 0.16 -0.08 -0.55 8.46 7.93 3n9qA1 SER 640 HA -0.05 -0.09 0.33 -0.75 4.49 3.93 3n9qA1 SER 640 HB2 -0.03 -0.14 -0.18 -0.04 3.95 3.55 3n9qA1 SER 640 HB3 -0.05 0.43 -0.01 -0.04 3.93 4.26 3n9qA1 ASP 641 H -0.07 0.12 0.08 -0.55 8.40 7.99 3n9qA1 ASP 641 HA -0.19 0.14 0.48 -0.75 4.63 4.31 3n9qA1 ASP 641 HB2 -0.09 0.13 0.12 -0.04 2.71 2.82 3n9qA1 ASP 641 HB3 -0.08 -0.04 0.16 -0.04 2.70 2.70 3n9qA1 MET 642 H -0.31 0.26 0.20 -0.55 8.47 8.07 3n9qA1 MET 642 HA -0.07 0.15 0.39 -0.75 4.52 4.23 3n9qA1 MET 642 HB2 -0.40 0.02 0.08 -0.04 2.15 1.81 3n9qA1 MET 642 HB3 0.00 0.01 -0.00 -0.04 2.03 2.00 3n9qA1 MET 642 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.55 3n9qA1 MET 642 HG3 -0.14 0.16 0.03 -0.04 2.56 2.57 3n9qA1 MET 642 HE3 0.14 0.00 -0.12 -0.04 2.10 2.08 3n9qA1 ARG 643 H -0.20 0.15 -0.23 -0.55 8.46 7.63 3n9qA1 ARG 643 HA 0.01 0.02 0.44 -0.75 4.34 4.04 3n9qA1 ARG 643 HB2 -0.07 0.04 -0.01 -0.04 1.90 1.81 3n9qA1 ARG 643 HB3 -0.01 0.06 0.05 -0.04 1.80 1.85 3n9qA1 ARG 643 HG2 0.01 0.06 0.03 -0.04 1.67 1.72 3n9qA1 ARG 643 HG3 -0.20 -0.08 0.01 -0.04 1.67 1.36 3n9qA1 ARG 643 HD2 -0.24 -0.01 0.02 -0.04 3.22 2.94 3n9qA1 ARG 643 HD3 -0.10 0.01 0.01 -0.04 3.22 3.09 3n9qA1 GLU 644 H -0.05 0.32 -0.48 -0.55 8.60 7.83 3n9qA1 GLU 644 HA -0.01 0.13 0.34 -0.75 4.29 4.00 3n9qA1 GLU 644 HB2 -0.03 0.09 -0.00 -0.04 2.09 2.10 3n9qA1 GLU 644 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 3n9qA1 GLU 644 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 3n9qA1 GLU 644 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 3n9qA1 GLN 645 H -0.01 -0.04 -0.36 -0.55 8.47 7.51 3n9qA1 GLN 645 HA 0.01 0.14 0.62 -0.75 4.36 4.38 3n9qA1 GLN 645 HB2 -0.01 -0.02 -0.20 -0.04 2.15 1.88 3n9qA1 GLN 645 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 3n9qA1 GLN 645 HG2 -0.00 0.21 -0.13 -0.04 2.40 2.43 3n9qA1 GLN 645 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 3n9qA1 GLN 645 HE21 0.00 -0.05 0.06 -0.04 6.97 6.95 3n9qA1 GLN 645 HE22 -0.00 0.00 0.06 -0.04 7.69 7.71 3n9qA1 GLU 646 H 0.02 0.39 0.10 -0.55 8.60 8.57 3n9qA1 GLU 646 HA 0.06 0.11 0.72 -0.75 4.29 4.43 3n9qA1 GLU 646 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 3n9qA1 GLU 646 HB3 0.09 -0.14 0.24 -0.04 1.99 2.13 3n9qA1 GLU 646 HG2 0.05 -0.01 0.08 -0.04 2.34 2.42 3n9qA1 GLU 646 HG3 0.03 0.15 -0.48 -0.04 2.34 2.00 3n9qA1 LYS 647 H 0.06 0.24 0.08 -0.55 8.42 8.24 3n9qA1 LYS 647 HA 0.18 0.05 0.34 -0.75 4.32 4.13 3n9qA1 LYS 647 HB2 0.07 0.18 0.22 -0.04 1.87 2.30 3n9qA1 LYS 647 HB3 0.07 0.02 0.11 -0.04 1.79 1.95 3n9qA1 LYS 647 HG2 0.11 0.00 -0.12 -0.04 1.46 1.42 3n9qA1 LYS 647 HG3 0.20 -0.06 0.09 -0.04 1.46 1.65 3n9qA1 LYS 647 HD2 0.07 0.03 0.07 -0.04 1.69 1.82 3n9qA1 LYS 647 HD3 0.06 0.04 0.02 -0.04 1.68 1.76 3n9qA1 LYS 647 HE2 0.09 0.00 -0.00 -0.04 2.99 3.03 3n9qA1 LYS 647 HE3 0.13 -0.03 0.01 -0.04 2.99 3.06 3n9qA1 ASN 648 H 0.09 0.12 -0.18 -0.55 8.53 8.01 3n9qA1 ASN 648 HA 0.08 0.12 0.41 -0.75 4.76 4.61 3n9qA1 ASN 648 HB2 0.08 0.03 -0.01 -0.04 2.88 2.93 3n9qA1 ASN 648 HB3 0.07 0.07 0.06 -0.04 2.79 2.95 3n9qA1 ASN 648 HD21 0.07 0.07 -0.01 -0.04 7.03 7.12 3n9qA1 ASN 648 HD22 0.08 -0.00 -0.04 -0.04 7.74 7.73 3n9qA1 ILE 649 H 0.11 0.11 -0.23 -0.55 8.25 7.70 3n9qA1 ILE 649 HA 0.10 0.06 0.49 -0.75 4.18 4.08 3n9qA1 ILE 649 HB 0.13 0.15 0.13 -0.04 1.89 2.26 3n9qA1 ILE 649 HG12 0.09 -0.11 0.07 -0.04 1.49 1.50 3n9qA1 ILE 649 HG13 0.08 0.08 0.05 -0.04 1.21 1.37 3n9qA1 ILE 649 HG23 0.11 0.00 -0.08 -0.04 0.93 0.93 3n9qA1 ILE 649 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 3n9qA1 TRP 650 H 0.29 0.43 -0.22 -0.55 7.97 7.92 3n9qA1 TRP 650 HA 0.01 0.06 0.37 -0.75 4.62 4.30 3n9qA1 TRP 650 HB2 0.01 -0.01 0.04 -0.04 3.23 3.22 3n9qA1 TRP 650 HB3 0.01 0.08 0.12 -0.04 3.23 3.40 3n9qA1 TRP 650 HD1 0.00 0.02 -0.07 -0.04 7.22 7.14 3n9qA1 TRP 650 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.13 3n9qA1 TRP 650 HE3 0.00 0.00 0.03 -0.04 7.59 7.58 3n9qA1 TRP 650 HZ2 -0.00 0.03 -0.03 -0.04 7.44 7.39 3n9qA1 TRP 650 HZ3 -0.00 0.04 0.04 -0.04 7.13 7.17 3n9qA1 TRP 650 HH2 -0.00 0.11 0.03 -0.04 7.19 7.29 3n9qA1 THR 651 H 0.10 0.63 -0.01 -0.55 8.28 8.46 3n9qA1 THR 651 HA -0.36 0.04 0.45 -0.75 4.39 3.77 3n9qA1 THR 651 HB -0.04 -0.01 0.02 -0.04 4.32 4.24 3n9qA1 THR 651 HG23 0.04 -0.00 0.04 -0.04 1.22 1.26 3n9qA1 ALA 652 H -0.03 0.45 -0.25 -0.55 8.40 8.03 3n9qA1 ALA 652 HA -0.08 0.01 0.55 -0.75 4.34 4.06 3n9qA1 ALA 652 HB3 -0.01 0.03 0.13 -0.04 1.41 1.53 3n9qA1 SER 653 H -0.10 0.51 -0.19 -0.55 8.46 8.13 3n9qA1 SER 653 HA -0.09 -0.02 0.43 -0.75 4.49 4.06 3n9qA1 SER 653 HB2 -0.24 0.17 0.18 -0.04 3.95 4.01 3n9qA1 SER 653 HB3 -0.11 -0.05 0.01 -0.04 3.93 3.75 3n9qA1 GLN 654 H -0.45 0.44 -0.19 -0.55 8.47 7.73 3n9qA1 GLN 654 HA -0.31 0.02 0.44 -0.75 4.36 3.76 3n9qA1 GLN 654 HB2 -0.35 0.11 0.10 -0.04 2.15 1.97 3n9qA1 GLN 654 HB3 -0.31 -0.04 0.05 -0.04 2.02 1.69 3n9qA1 GLN 654 HG2 -0.91 -0.05 0.03 -0.04 2.40 1.43 3n9qA1 GLN 654 HG3 -1.13 0.34 0.16 -0.04 2.39 1.72 3n9qA1 GLN 654 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.88 3n9qA1 GLN 654 HE22 -0.40 -0.01 -0.01 -0.04 7.69 7.23 3n9qA1 ILE 655 H -0.20 0.45 -0.14 -0.55 8.25 7.82 3n9qA1 ILE 655 HA -0.14 0.04 0.50 -0.75 4.18 3.82 3n9qA1 ILE 655 HB -0.12 0.07 0.20 -0.04 1.89 2.00 3n9qA1 ILE 655 HG12 -0.08 -0.04 0.04 -0.04 1.49 1.37 3n9qA1 ILE 655 HG13 -0.12 0.01 0.06 -0.04 1.21 1.12 3n9qA1 ILE 655 HG23 -0.10 -0.03 -0.19 -0.04 0.93 0.57 3n9qA1 ILE 655 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.72 3n9qA1 MET 656 H -0.17 0.72 -0.05 -0.55 8.47 8.43 3n9qA1 MET 656 HA -0.27 0.02 0.42 -0.75 4.52 3.93 3n9qA1 MET 656 HB2 -0.12 0.05 0.11 -0.04 2.15 2.15 3n9qA1 MET 656 HB3 -0.15 0.06 0.09 -0.04 2.03 1.98 3n9qA1 MET 656 HG2 -0.29 -0.03 -0.06 -0.04 2.63 2.20 3n9qA1 MET 656 HG3 -0.13 -0.03 0.04 -0.04 2.56 2.40 3n9qA1 MET 656 HE3 -0.13 0.00 -0.04 -0.04 2.10 1.89 3n9qA1 LYS 657 H -0.21 0.66 -0.15 -0.55 8.42 8.17 3n9qA1 LYS 657 HA -0.25 -0.01 0.40 -0.75 4.32 3.70 3n9qA1 LYS 657 HB2 -0.16 0.07 0.11 -0.04 1.87 1.86 3n9qA1 LYS 657 HB3 -0.18 0.05 0.18 -0.04 1.79 1.80 3n9qA1 LYS 657 HG2 -0.12 -0.07 -0.19 -0.04 1.46 1.04 3n9qA1 LYS 657 HG3 -0.09 -0.03 -0.03 -0.04 1.46 1.27 3n9qA1 LYS 657 HD2 -0.11 0.01 -0.06 -0.04 1.69 1.49 3n9qA1 LYS 657 HD3 -0.11 0.02 -0.06 -0.04 1.68 1.49 3n9qA1 LYS 657 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.81 3n9qA1 LYS 657 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3n9qA1 ALA 658 H -0.19 0.63 -0.08 -0.55 8.40 8.21 3n9qA1 ALA 658 HA -0.14 -0.02 0.38 -0.75 4.34 3.81 3n9qA1 ALA 658 HB3 -0.13 0.03 0.11 -0.04 1.41 1.39 3n9qA1 GLU 659 H -0.32 0.42 -0.36 -0.55 8.60 7.80 3n9qA1 GLU 659 HA -0.30 0.03 0.47 -0.75 4.29 3.75 3n9qA1 GLU 659 HB2 -0.24 0.01 0.09 -0.04 2.09 1.91 3n9qA1 GLU 659 HB3 -0.54 0.12 0.13 -0.04 1.99 1.66 3n9qA1 GLU 659 HG2 -0.35 -0.02 -0.02 -0.04 2.34 1.91 3n9qA1 GLU 659 HG3 -1.45 -0.04 -0.19 -0.04 2.34 0.62 3n9qA1 MET 660 H -0.60 0.55 -0.12 -0.55 8.47 7.76 3n9qA1 MET 660 HA -1.05 0.00 0.64 -0.75 4.52 3.35 3n9qA1 MET 660 HB2 -0.53 0.12 0.18 -0.04 2.15 1.87 3n9qA1 MET 660 HB3 -0.74 -0.08 0.03 -0.04 2.03 1.19 3n9qA1 MET 660 HG2 -1.11 -0.07 -0.02 -0.04 2.63 1.39 3n9qA1 MET 660 HG3 -1.13 0.03 -0.00 -0.04 2.56 1.42 3n9qA1 MET 660 HE3 -1.34 -0.02 -0.10 -0.04 2.10 0.60 3n9qA1 GLU 661 H -0.23 0.67 -0.05 -0.55 8.60 8.45 3n9qA1 GLU 661 HA 0.01 -0.01 0.53 -0.75 4.29 4.07 3n9qA1 GLU 661 HB2 -0.09 0.19 0.14 -0.04 2.09 2.29 3n9qA1 GLU 661 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.89 3n9qA1 GLU 661 HG2 -0.10 0.16 0.02 -0.04 2.34 2.38 3n9qA1 GLU 661 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.18 3n9qA1 ARG 662 H -0.16 0.38 -0.30 -0.55 8.46 7.83 3n9qA1 ARG 662 HA 0.03 0.01 0.41 -0.75 4.34 4.04 3n9qA1 ARG 662 HB2 -0.09 0.21 0.17 -0.04 1.90 2.14 3n9qA1 ARG 662 HB3 0.08 -0.03 0.00 -0.04 1.80 1.81 3n9qA1 ARG 662 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 3n9qA1 ARG 662 HG3 -0.06 0.04 0.07 -0.04 1.67 1.68 3n9qA1 ARG 662 HD2 -0.07 0.01 0.06 -0.04 3.22 3.18 3n9qA1 ARG 662 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 3n9qA1 TRP 663 H -0.00 0.34 -0.20 -0.55 7.97 7.56 3n9qA1 TRP 663 HA 0.11 0.04 0.38 -0.75 4.62 4.39 3n9qA1 TRP 663 HB2 0.17 0.10 0.12 -0.04 3.23 3.58 3n9qA1 TRP 663 HB3 0.23 -0.06 0.02 -0.04 3.23 3.38 3n9qA1 TRP 663 HD1 0.12 -0.05 -0.09 -0.04 7.22 7.16 3n9qA1 TRP 663 HE1 0.31 -0.03 -0.03 -0.04 10.20 10.41 3n9qA1 TRP 663 HE3 -0.09 0.01 -0.00 -0.04 7.59 7.46 3n9qA1 TRP 663 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.26 3n9qA1 TRP 663 HZ3 -0.40 0.03 0.04 -0.04 7.13 6.76 3n9qA1 TRP 663 HH2 -0.91 0.00 -0.06 -0.04 7.19 6.19 3n9qA1 MET 664 H 0.28 0.49 -0.24 -0.55 8.47 8.46 3n9qA1 MET 664 HA 0.27 -0.00 0.46 -0.75 4.52 4.49 3n9qA1 MET 664 HB2 0.16 0.15 0.23 -0.04 2.15 2.66 3n9qA1 MET 664 HB3 0.16 -0.05 -0.01 -0.04 2.03 2.09 3n9qA1 MET 664 HG2 0.57 0.03 0.02 -0.04 2.63 3.21 3n9qA1 MET 664 HG3 0.31 -0.03 -0.02 -0.04 2.56 2.78 3n9qA1 MET 664 HE3 0.12 0.00 0.01 -0.04 2.10 2.19 3n9qA1 ASP 665 H 0.11 0.60 0.02 -0.55 8.40 8.59 3n9qA1 ASP 665 HA 0.07 -0.03 0.38 -0.75 4.63 4.29 3n9qA1 ASP 665 HB2 0.05 -0.04 0.10 -0.04 2.71 2.78 3n9qA1 ASP 665 HB3 0.07 0.16 0.18 -0.04 2.70 3.07 3n9qA1 ARG 666 H 0.14 0.57 -0.25 -0.55 8.46 8.37 3n9qA1 ARG 666 HA 0.06 -0.00 0.35 -0.75 4.34 4.00 3n9qA1 ARG 666 HB2 0.12 -0.01 0.08 -0.04 1.90 2.05 3n9qA1 ARG 666 HB3 0.17 0.10 0.12 -0.04 1.80 2.15 3n9qA1 ARG 666 HG2 0.05 0.05 -0.23 -0.04 1.67 1.50 3n9qA1 ARG 666 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.63 3n9qA1 ARG 666 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 3n9qA1 ARG 666 HD3 0.09 -0.04 -0.03 -0.04 3.22 3.19 3n9qA1 GLU 667 H 0.13 0.46 -0.26 -0.55 8.60 8.38 3n9qA1 GLU 667 HA 0.06 0.23 0.29 -0.75 4.29 4.11 3n9qA1 GLU 667 HB2 0.12 0.01 0.09 -0.04 2.09 2.27 3n9qA1 GLU 667 HB3 0.11 0.10 0.19 -0.04 1.99 2.34 3n9qA1 GLU 667 HG2 0.03 -0.07 -0.19 -0.04 2.34 2.07 3n9qA1 GLU 667 HG3 0.03 0.05 -0.37 -0.04 2.34 2.02 3n9qA1 LEU 668 H 0.07 0.56 -0.13 -0.55 8.37 8.32 3n9qA1 LEU 668 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 3n9qA1 LEU 668 HB2 0.04 0.08 0.03 -0.04 1.64 1.75 3n9qA1 LEU 668 HB3 0.03 -0.07 0.12 -0.04 1.64 1.68 3n9qA1 LEU 668 HG 0.07 0.30 -0.12 -0.04 1.64 1.85 3n9qA1 LEU 668 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 3n9qA1 LEU 668 HD23 0.04 -0.06 -0.13 -0.04 0.89 0.70 3n9qA1 ARG 669 H 0.04 0.36 -0.58 -0.55 8.46 7.73 3n9qA1 ARG 669 HA 0.02 0.09 0.85 -0.75 4.34 4.54 3n9qA1 ARG 669 HB2 0.03 0.18 0.10 -0.04 1.90 2.16 3n9qA1 ARG 669 HB3 0.02 -0.08 0.08 -0.04 1.80 1.78 3n9qA1 ARG 669 HG2 0.02 -0.07 -0.00 -0.04 1.67 1.58 3n9qA1 ARG 669 HG3 0.03 0.15 -0.06 -0.04 1.67 1.75 3n9qA1 ARG 669 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 3n9qA1 ARG 669 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3n9qA1 LEU 670 H 0.02 0.29 -0.14 -0.55 8.37 8.00 3n9qA1 LEU 670 HA 0.01 0.03 0.62 -0.75 4.35 4.26 3n9qA1 LEU 670 HB2 0.01 -0.05 0.22 -0.04 1.64 1.78 3n9qA1 LEU 670 HB3 0.01 0.04 -0.04 -0.04 1.64 1.60 3n9qA1 LEU 670 HG 0.02 0.19 -0.03 -0.04 1.64 1.78 3n9qA1 LEU 670 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 3n9qA1 LEU 670 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.77 3n9qA1 GLY 671 H 0.02 0.09 0.13 -0.55 8.43 8.12 3n9qA1 GLY 671 HA2 0.01 -0.07 0.42 -0.51 4.01 3.86 3n9qA1 GLY 671 HA3 0.01 -0.01 0.35 -0.51 4.01 3.84 3n9qA1 PRO 672 HA 0.01 0.08 0.46 -0.51 4.44 4.48 3n9qA1 PRO 672 HB2 -0.00 0.14 0.09 -0.04 2.28 2.46 3n9qA1 PRO 672 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 3n9qA1 PRO 672 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3n9qA1 PRO 672 HG3 -0.01 -0.05 0.09 -0.04 2.03 2.02 3n9qA1 PRO 672 HD2 0.00 0.14 0.14 -0.04 3.68 3.92 3n9qA1 PRO 672 HD3 0.00 0.05 0.25 -0.04 3.65 3.91 3n9qA1 GLU 673 H 0.00 0.06 0.06 -0.55 8.60 8.18 3n9qA1 GLU 673 HA 0.00 0.33 0.70 -0.75 4.29 4.57 3n9qA1 GLU 673 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 3n9qA1 GLU 673 HB3 -0.00 0.03 0.08 -0.04 1.99 2.07 3n9qA1 GLU 673 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 3n9qA1 GLU 673 HG3 -0.00 0.16 -0.20 -0.04 2.34 2.26 3n9qA1 ILE 677 HA 0.01 -0.02 0.21 -0.75 4.18 3.62 3n9qA1 ILE 677 HB 0.03 -0.03 -0.03 -0.04 1.89 1.81 3n9qA1 ILE 677 HG12 0.02 0.01 0.05 -0.04 1.49 1.53 3n9qA1 ILE 677 HG13 0.03 -0.05 0.08 -0.04 1.21 1.23 3n9qA1 ILE 677 HG23 0.04 0.01 0.01 -0.04 0.93 0.94 3n9qA1 ILE 677 HD13 0.05 0.00 0.01 -0.04 0.88 0.90 3n9qA1 LEU 678 H -0.04 0.22 0.05 -0.55 8.37 8.05 3n9qA1 LEU 678 HA -0.07 0.22 0.92 -0.75 4.35 4.67 3n9qA1 LEU 678 HB2 -0.07 -0.04 0.03 -0.04 1.64 1.51 3n9qA1 LEU 678 HB3 -0.26 -0.04 0.07 -0.04 1.64 1.36 3n9qA1 LEU 678 HG -0.05 0.04 -0.04 -0.04 1.64 1.55 3n9qA1 LEU 678 HD13 -0.35 -0.02 -0.08 -0.04 0.93 0.44 3n9qA1 LEU 678 HD23 -0.11 0.02 0.01 -0.04 0.89 0.77 3n9qA1 PRO 679 HA -0.06 0.10 0.35 -0.51 4.44 4.32 3n9qA1 PRO 679 HB2 -0.06 -0.21 0.08 -0.04 2.28 2.04 3n9qA1 PRO 679 HB3 -0.04 0.07 0.12 -0.04 2.02 2.13 3n9qA1 PRO 679 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 3n9qA1 PRO 679 HG3 -0.03 0.12 0.04 -0.04 2.03 2.12 3n9qA1 PRO 679 HD2 -0.07 0.05 0.20 -0.04 3.68 3.82 3n9qA1 PRO 679 HD3 -0.04 0.41 0.14 -0.04 3.65 4.11 3n9qA1 THR 680 H -0.06 0.21 0.19 -0.55 8.28 8.07 3n9qA1 THR 680 HA -0.11 0.12 0.41 -0.75 4.39 4.05 3n9qA1 THR 680 HB -0.03 -0.04 0.11 -0.04 4.32 4.31 3n9qA1 THR 680 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 3n9qA1 ASP 681 H -0.06 0.06 -0.33 -0.55 8.40 7.52 3n9qA1 ASP 681 HA -0.04 0.09 0.37 -0.75 4.63 4.29 3n9qA1 ASP 681 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 3n9qA1 ASP 681 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 3n9qA1 ASP 682 H -0.09 0.20 -0.15 -0.55 8.40 7.80 3n9qA1 ASP 682 HA -0.06 0.06 0.46 -0.75 4.63 4.34 3n9qA1 ASP 682 HB2 -0.14 0.11 0.04 -0.04 2.71 2.68 3n9qA1 ASP 682 HB3 -0.09 0.03 0.02 -0.04 2.70 2.62 3n9qA1 LYS 683 H -0.28 0.44 -0.27 -0.55 8.42 7.76 3n9qA1 LYS 683 HA -0.72 0.03 0.39 -0.75 4.32 3.26 3n9qA1 LYS 683 HB2 -0.37 0.16 0.13 -0.04 1.87 1.75 3n9qA1 LYS 683 HB3 -0.91 -0.04 -0.01 -0.04 1.79 0.79 3n9qA1 LYS 683 HG2 -2.01 -0.05 -0.03 -0.04 1.46 -0.68 3n9qA1 LYS 683 HG3 -0.64 0.12 -0.13 -0.04 1.46 0.77 3n9qA1 LYS 683 HD2 -0.29 -0.01 -0.06 -0.04 1.69 1.29 3n9qA1 LYS 683 HD3 -0.46 -0.03 -0.05 -0.04 1.68 1.10 3n9qA1 LYS 683 HE2 -0.79 -0.08 -0.06 -0.04 2.99 2.02 3n9qA1 LYS 683 HE3 -0.41 0.16 -0.04 -0.04 2.99 2.66 3n9qA1 ASN 684 H -0.10 0.50 -0.12 -0.55 8.53 8.26 3n9qA1 ASN 684 HA 0.06 -0.01 0.34 -0.75 4.76 4.39 3n9qA1 ASN 684 HB2 -0.00 0.07 0.12 -0.04 2.88 3.03 3n9qA1 ASN 684 HB3 -0.01 0.09 0.10 -0.04 2.79 2.93 3n9qA1 ASN 684 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 3n9qA1 ASN 684 HD22 0.01 0.03 -0.08 -0.04 7.74 7.66 3n9qA1 LYS 685 H -0.02 0.43 -0.27 -0.55 8.42 7.99 3n9qA1 LYS 685 HA 0.02 -0.00 0.48 -0.75 4.32 4.07 3n9qA1 LYS 685 HB2 -0.01 0.10 0.19 -0.04 1.87 2.10 3n9qA1 LYS 685 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 3n9qA1 LYS 685 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 3n9qA1 LYS 685 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 3n9qA1 LYS 685 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 3n9qA1 LYS 685 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3n9qA1 LYS 685 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 3n9qA1 LYS 685 HE3 -0.02 -0.00 -0.12 -0.04 2.99 2.80 3n9qA1 ILE 686 H 0.03 0.57 -0.09 -0.55 8.25 8.21 3n9qA1 ILE 686 HA 0.09 0.04 0.51 -0.75 4.18 4.06 3n9qA1 ILE 686 HB 0.33 0.09 0.19 -0.04 1.89 2.46 3n9qA1 ILE 686 HG12 0.10 -0.02 0.03 -0.04 1.49 1.56 3n9qA1 ILE 686 HG13 0.04 0.19 0.11 -0.04 1.21 1.50 3n9qA1 ILE 686 HG23 0.27 -0.02 -0.10 -0.04 0.93 1.05 3n9qA1 ILE 686 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.88 3n9qA1 MET 687 H 0.23 0.67 -0.01 -0.55 8.47 8.82 3n9qA1 MET 687 HA 0.15 -0.02 0.39 -0.75 4.52 4.28 3n9qA1 MET 687 HB2 0.17 0.11 0.14 -0.04 2.15 2.54 3n9qA1 MET 687 HB3 0.12 -0.04 -0.05 -0.04 2.03 2.02 3n9qA1 MET 687 HG2 0.64 0.07 -0.02 -0.04 2.63 3.28 3n9qA1 MET 687 HG3 0.26 -0.01 -0.05 -0.04 2.56 2.72 3n9qA1 MET 687 HE3 0.01 -0.02 0.01 -0.04 2.10 2.07 3n9qA1 ILE 688 H 0.08 0.65 -0.13 -0.55 8.25 8.30 3n9qA1 ILE 688 HA 0.05 -0.02 0.39 -0.75 4.18 3.84 3n9qA1 ILE 688 HB 0.04 0.14 0.19 -0.04 1.89 2.22 3n9qA1 ILE 688 HG12 0.03 -0.06 0.04 -0.04 1.49 1.47 3n9qA1 ILE 688 HG13 0.04 0.06 0.09 -0.04 1.21 1.36 3n9qA1 ILE 688 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 3n9qA1 ILE 688 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.80 3n9qA1 SER 689 H 0.06 0.51 -0.17 -0.55 8.46 8.31 3n9qA1 SER 689 HA 0.04 -0.02 0.50 -0.75 4.49 4.25 3n9qA1 SER 689 HB2 0.03 -0.05 0.11 -0.04 3.95 4.01 3n9qA1 SER 689 HB3 0.05 0.23 0.25 -0.04 3.93 4.42 3n9qA1 VAL 690 H 0.07 0.67 -0.06 -0.55 8.24 8.37 3n9qA1 VAL 690 HA 0.05 0.01 0.56 -0.75 4.13 3.99 3n9qA1 VAL 690 HB 0.04 0.06 0.16 -0.04 2.12 2.34 3n9qA1 VAL 690 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 3n9qA1 VAL 690 HG23 0.05 0.05 -0.03 -0.04 0.95 0.98 3n9qA1 ARG 691 H 0.04 0.82 0.04 -0.55 8.46 8.81 3n9qA1 ARG 691 HA 0.03 -0.04 0.41 -0.75 4.34 3.97 3n9qA1 ARG 691 HB2 0.03 0.14 0.16 -0.04 1.90 2.20 3n9qA1 ARG 691 HB3 0.03 -0.07 0.03 -0.04 1.80 1.75 3n9qA1 ARG 691 HG2 0.01 -0.08 0.03 -0.04 1.67 1.60 3n9qA1 ARG 691 HG3 0.03 0.27 0.07 -0.04 1.67 2.01 3n9qA1 ARG 691 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 3n9qA1 ARG 691 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3n9qA1 LYS 692 H 0.04 0.59 -0.19 -0.55 8.42 8.30 3n9qA1 LYS 692 HA 0.03 -0.02 0.37 -0.75 4.32 3.95 3n9qA1 LYS 692 HB2 0.03 0.02 0.12 -0.04 1.87 1.99 3n9qA1 LYS 692 HB3 0.03 0.13 0.19 -0.04 1.79 2.10 3n9qA1 LYS 692 HG2 0.03 0.01 -0.27 -0.04 1.46 1.18 3n9qA1 LYS 692 HG3 0.02 -0.05 0.00 -0.04 1.46 1.39 3n9qA1 LYS 692 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3n9qA1 LYS 692 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 3n9qA1 LYS 692 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 3n9qA1 LYS 692 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 3n9qA1 GLN 693 H 0.05 0.55 -0.08 -0.55 8.47 8.44 3n9qA1 GLN 693 HA 0.05 0.02 0.40 -0.75 4.36 4.07 3n9qA1 GLN 693 HB2 0.07 0.08 0.14 -0.04 2.15 2.39 3n9qA1 GLN 693 HB3 0.07 -0.06 -0.03 -0.04 2.02 1.96 3n9qA1 GLN 693 HG2 0.04 0.21 0.13 -0.04 2.40 2.74 3n9qA1 GLN 693 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 3n9qA1 GLN 693 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 3n9qA1 GLN 693 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3n9qA1 ILE 694 H 0.08 0.59 -0.24 -0.55 8.25 8.13 3n9qA1 ILE 694 HA 0.33 0.00 0.48 -0.75 4.18 4.23 3n9qA1 ILE 694 HB 0.06 0.11 0.15 -0.04 1.89 2.18 3n9qA1 ILE 694 HG12 0.11 -0.07 -0.01 -0.04 1.49 1.48 3n9qA1 ILE 694 HG13 0.07 0.09 -0.01 -0.04 1.21 1.33 3n9qA1 ILE 694 HG23 0.12 -0.02 -0.14 -0.04 0.93 0.85 3n9qA1 ILE 694 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 3n9qA1 GLU 695 H 0.08 0.73 0.02 -0.55 8.60 8.89 3n9qA1 GLU 695 HA 0.09 -0.04 0.39 -0.75 4.29 3.98 3n9qA1 GLU 695 HB2 0.05 0.16 0.17 -0.04 2.09 2.43 3n9qA1 GLU 695 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 3n9qA1 GLU 695 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 3n9qA1 GLU 695 HG3 0.05 -0.05 0.07 -0.04 2.34 2.36 3n9qA1 ILE 696 H 0.06 0.53 -0.23 -0.55 8.25 8.05 3n9qA1 ILE 696 HA 0.02 0.00 0.44 -0.75 4.18 3.89 3n9qA1 ILE 696 HB 0.03 0.10 0.20 -0.04 1.89 2.17 3n9qA1 ILE 696 HG12 0.01 -0.06 0.03 -0.04 1.49 1.44 3n9qA1 ILE 696 HG13 0.03 0.17 0.07 -0.04 1.21 1.44 3n9qA1 ILE 696 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3n9qA1 ILE 696 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3n9qA1 GLN 697 H 0.05 0.59 -0.07 -0.55 8.47 8.49 3n9qA1 GLN 697 HA -0.11 0.03 0.35 -0.75 4.36 3.87 3n9qA1 GLN 697 HB2 -0.07 0.07 0.17 -0.04 2.15 2.27 3n9qA1 GLN 697 HB3 0.04 0.13 0.23 -0.04 2.02 2.38 3n9qA1 GLN 697 HG2 -1.30 -0.05 0.01 -0.04 2.40 1.02 3n9qA1 GLN 697 HG3 -0.95 -0.03 -0.31 -0.04 2.39 1.07 3n9qA1 GLN 697 HE21 -0.17 0.26 0.03 -0.04 6.97 7.06 3n9qA1 GLN 697 HE22 -0.14 0.10 0.06 -0.04 7.69 7.67 3n9qA1 THR 698 H 0.08 0.57 -0.15 -0.55 8.28 8.23 3n9qA1 THR 698 HA -0.07 -0.01 0.40 -0.75 4.39 3.95 3n9qA1 THR 698 HB 0.15 -0.05 0.08 -0.04 4.32 4.46 3n9qA1 THR 698 HG23 0.35 0.11 0.06 -0.04 1.22 1.69 3n9qA1 LYS 699 H 0.00 0.55 -0.20 -0.55 8.42 8.22 3n9qA1 LYS 699 HA -0.00 -0.01 0.59 -0.75 4.32 4.15 3n9qA1 LYS 699 HB2 -0.00 0.28 0.24 -0.04 1.87 2.35 3n9qA1 LYS 699 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 3n9qA1 LYS 699 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 3n9qA1 LYS 699 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 3n9qA1 LYS 699 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 3n9qA1 LYS 699 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 3n9qA1 LYS 699 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 3n9qA1 LYS 699 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 3n9qA1 ILE 700 H -0.06 0.46 -0.08 -0.55 8.25 8.02 3n9qA1 ILE 700 HA -0.05 0.05 0.63 -0.75 4.18 4.06 3n9qA1 ILE 700 HB -0.13 0.18 0.14 -0.04 1.89 2.04 3n9qA1 ILE 700 HG12 -0.05 0.01 0.12 -0.04 1.49 1.54 3n9qA1 ILE 700 HG13 -0.05 0.15 0.09 -0.04 1.21 1.36 3n9qA1 ILE 700 HG23 -0.08 -0.10 0.01 -0.04 0.93 0.72 3n9qA1 ILE 700 HD13 -0.06 -0.01 0.10 -0.04 0.88 0.86 3n9qA1 GLN 701 H -0.08 0.25 -0.72 -0.55 8.47 7.37 3n9qA1 GLN 701 HA -0.09 0.04 0.79 -0.75 4.36 4.34 3n9qA1 GLN 701 HB2 -0.09 0.12 0.18 -0.04 2.15 2.32 3n9qA1 GLN 701 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.90 3n9qA1 GLN 701 HG2 -0.24 -0.13 -0.01 -0.04 2.40 1.98 3n9qA1 GLN 701 HG3 -0.32 0.22 -0.06 -0.04 2.39 2.19 3n9qA1 GLN 701 HE21 -1.99 -0.01 -0.03 -0.04 6.97 4.89 3n9qA1 GLN 701 HE22 -0.89 -0.13 0.01 -0.04 7.69 6.65 3n9qA1 ASN 702 H -0.02 0.43 0.19 -0.55 8.53 8.58 3n9qA1 ASN 702 HA -0.00 0.05 0.60 -0.75 4.76 4.65 3n9qA1 ASN 702 HB2 -0.00 0.02 0.17 -0.04 2.88 3.03 3n9qA1 ASN 702 HB3 0.00 -0.05 0.10 -0.04 2.79 2.80 3n9qA1 ASN 702 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.92 3n9qA1 ASN 702 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 3n9qA1 ALA 703 H -0.03 0.06 -0.62 -0.55 8.40 7.27 3n9qA1 ALA 703 HA -0.01 0.06 0.62 -0.75 4.34 4.26 3n9qA1 ALA 703 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 3n9qA1 LYS 704 H -0.04 0.24 -0.06 -0.55 8.42 8.01 3n9qA1 LYS 704 HA -0.02 0.04 0.16 -0.75 4.32 3.74 3n9qA1 LYS 704 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 3n9qA1 LYS 704 HB3 -0.04 -0.06 0.09 -0.04 1.79 1.74 3n9qA1 LYS 704 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 3n9qA1 LYS 704 HG3 -0.04 0.06 0.10 -0.04 1.46 1.54 3n9qA1 LYS 704 HD2 -0.07 0.09 0.05 -0.04 1.69 1.72 3n9qA1 LYS 704 HD3 -0.05 -0.08 0.06 -0.04 1.68 1.56 3n9qA1 LYS 704 HE2 -0.05 -0.20 -0.00 -0.04 2.99 2.70 3n9qA1 LYS 704 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92