============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 12 1.000 10.157 -1.120 -4.459 -99.200 -91.000 PHE 23 1.000 2.478 -10.689 -5.415 -99.200 -91.000 PHE 24 1.000 8.499 -5.807 -2.847 -99.200 -91.000 PHE 25 1.000 0.977 -4.687 -7.802 -99.200 -91.000 PHE 29 1.000 6.410 -5.234 -17.546 -99.200 -91.000 PHE 30 1.000 3.663 -9.842 -10.741 -99.200 -91.000 TRP 31 1.040 10.117 -5.498 -9.460 -99.200 -91.000 TRP6 31 1.020 12.284 -4.960 -8.732 -99.200 -91.000 TRP 49 1.040 -4.906 -11.082 -9.413 -99.200 -91.000 TRP6 49 1.020 -3.723 -9.509 -8.131 -99.200 -91.000 TYR 60 0.840 -6.840 -2.630 3.101 -99.200 -91.000 PHE 69 1.000 -10.673 -4.026 -0.632 -99.200 -91.000 PHE 71 1.000 -7.998 1.089 -2.764 -99.200 -91.000 TYR 76 0.840 -13.002 1.084 -4.444 -99.200 -91.000 TRP 77 1.040 -12.164 -4.504 -11.008 -99.200 -91.000 TRP6 77 1.020 -11.776 -2.329 -11.802 -99.200 -91.000 TYR 88 0.840 -17.880 -5.854 -6.448 -99.200 -91.000 HIS 93 0.900 -17.089 10.161 -8.484 -99.200 -91.000 PHE 95 1.000 -16.470 4.276 0.318 -99.200 -91.000 PHE 97 1.000 -13.818 14.699 -5.730 -99.200 -91.000 PHE 100 1.000 -10.494 19.391 -6.373 -99.200 -91.000 PHE 109 1.000 -6.829 -3.088 10.480 -99.200 -91.000 PHE 113 1.000 -5.317 5.620 16.640 -99.200 -91.000 TYR 114 0.840 -9.377 -1.761 17.489 -99.200 -91.000 TYR 117 0.840 -3.615 5.691 11.005 -99.200 -91.000 PHE 118 1.000 -7.620 4.046 2.559 -99.200 -91.000 PHE 119 1.000 0.032 6.728 4.939 -99.200 -91.000 TYR 124 0.840 -1.872 9.983 8.393 -99.200 -91.000 TRP 125 1.040 -9.401 13.023 3.541 -99.200 -91.000 TRP6 125 1.020 -11.725 12.938 3.861 -99.200 -91.000 TYR 127 0.840 -11.981 6.923 3.413 -99.200 -91.000 TYR 138 0.840 -9.758 13.309 11.034 -99.200 -91.000 PHE 146 1.000 1.718 8.180 13.849 -99.200 -91.000 PHE 157 1.000 6.546 -3.954 3.300 -99.200 -91.000 TYR 158 0.840 0.180 -5.766 9.796 -99.200 -91.000 TYR 163 0.840 8.837 -4.146 14.358 -99.200 -91.000 TYR 164 0.840 1.990 0.765 10.472 -99.200 -91.000 TYR 165 0.840 10.165 -3.194 7.776 -99.200 -91.000 PHE 166 1.000 5.001 4.346 6.243 -99.200 -91.000 PHE 167 1.000 10.243 -0.578 0.239 -99.200 -91.000 PHE 173 1.000 14.842 6.416 5.807 -99.200 -91.000 TYR 175 0.840 9.619 4.891 8.713 -99.200 -91.000 PHE 177 1.000 0.980 3.197 16.508 -99.200 -91.000 TRP 191 1.040 15.147 -8.231 2.840 -99.200 -91.000 TRP6 191 1.020 16.242 -9.522 4.467 -99.200 -91.000 PHE 192 1.000 19.558 -8.664 -6.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxyA13 MET 277 HA 0.02 -0.10 0.19 -0.75 4.52 3.88 2jxyA13 MET 277 HB2 0.03 -0.03 0.00 -0.04 2.15 2.11 2jxyA13 MET 277 HB3 0.02 0.09 -0.10 -0.04 2.03 1.99 2jxyA13 MET 277 HG2 0.01 -0.02 0.04 -0.04 2.63 2.61 2jxyA13 MET 277 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 2jxyA13 MET 277 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.05 2jxyA13 GLU 278 H -0.01 0.05 0.07 -0.55 8.60 8.16 2jxyA13 GLU 278 HA 0.09 0.18 0.75 -0.75 4.29 4.55 2jxyA13 GLU 278 HB2 -0.07 -0.06 0.07 -0.04 2.09 1.98 2jxyA13 GLU 278 HB3 0.00 0.13 -0.04 -0.04 1.99 2.04 2jxyA13 GLU 278 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2jxyA13 GLU 278 HG3 0.20 0.02 0.05 -0.04 2.34 2.57 2jxyA13 PRO 279 HA 0.02 0.09 0.49 -0.51 4.44 4.53 2jxyA13 PRO 279 HB2 0.03 0.11 0.01 -0.04 2.28 2.38 2jxyA13 PRO 279 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2jxyA13 PRO 279 HG2 0.14 0.00 0.05 -0.04 2.03 2.19 2jxyA13 PRO 279 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2jxyA13 PRO 279 HD2 0.22 0.05 0.16 -0.04 3.68 4.07 2jxyA13 PRO 279 HD3 0.13 0.17 0.23 -0.04 3.65 4.13 2jxyA13 ALA 280 H -0.00 0.11 0.11 -0.55 8.40 8.07 2jxyA13 ALA 280 HA -0.03 0.05 0.34 -0.75 4.34 3.95 2jxyA13 ALA 280 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 2jxyA13 LEU 281 H -0.08 0.16 0.11 -0.55 8.37 8.01 2jxyA13 LEU 281 HA -0.15 0.18 0.68 -0.75 4.35 4.31 2jxyA13 LEU 281 HB2 -0.17 0.03 0.09 -0.04 1.64 1.55 2jxyA13 LEU 281 HB3 -0.22 0.00 0.13 -0.04 1.64 1.51 2jxyA13 LEU 281 HG -0.41 0.08 -0.05 -0.04 1.64 1.22 2jxyA13 LEU 281 HD13 -0.46 -0.00 -0.08 -0.04 0.93 0.35 2jxyA13 LEU 281 HD23 -0.50 -0.03 0.04 -0.04 0.89 0.36 2jxyA13 CYS 282 H -0.10 0.03 -0.69 -0.55 8.50 7.19 2jxyA13 CYS 282 HA -0.19 0.13 0.43 -0.75 4.58 4.19 2jxyA13 CYS 282 HB2 0.05 -0.00 -0.33 -0.04 2.97 2.64 2jxyA13 CYS 282 HB3 0.03 -0.02 0.05 -0.04 2.97 2.99 2jxyA13 ASP 283 H -0.09 0.31 -0.09 -0.55 8.40 7.98 2jxyA13 ASP 283 HA -0.01 0.26 0.78 -0.75 4.63 4.91 2jxyA13 ASP 283 HB2 -0.03 -0.09 -0.06 -0.04 2.71 2.49 2jxyA13 ASP 283 HB3 -0.02 0.06 -0.16 -0.04 2.70 2.54 2jxyA13 PRO 284 HA -0.03 0.01 0.56 -0.51 4.44 4.46 2jxyA13 PRO 284 HB2 -0.02 0.03 0.22 -0.04 2.28 2.47 2jxyA13 PRO 284 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2jxyA13 PRO 284 HG2 -0.01 0.03 0.14 -0.04 2.03 2.14 2jxyA13 PRO 284 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 2jxyA13 PRO 284 HD2 -0.01 0.10 0.14 -0.04 3.68 3.86 2jxyA13 PRO 284 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 2jxyA13 ASN 285 H -0.06 0.35 0.20 -0.55 8.53 8.48 2jxyA13 ASN 285 HA -0.05 0.07 0.41 -0.75 4.76 4.44 2jxyA13 ASN 285 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.97 2jxyA13 ASN 285 HB3 -0.02 0.11 0.12 -0.04 2.79 2.95 2jxyA13 ASN 285 HD21 -0.04 0.07 -0.26 -0.04 7.03 6.76 2jxyA13 ASN 285 HD22 -0.03 -0.08 -0.17 -0.04 7.74 7.42 2jxyA13 LEU 286 H -0.12 0.06 0.20 -0.55 8.37 7.96 2jxyA13 LEU 286 HA -0.18 0.24 0.96 -0.75 4.35 4.62 2jxyA13 LEU 286 HB2 -0.16 -0.08 0.09 -0.04 1.64 1.45 2jxyA13 LEU 286 HB3 -0.52 -0.00 -0.04 -0.04 1.64 1.04 2jxyA13 LEU 286 HG 0.09 -0.03 -0.02 -0.04 1.64 1.64 2jxyA13 LEU 286 HD13 -0.33 0.02 0.08 -0.04 0.93 0.66 2jxyA13 LEU 286 HD23 0.02 0.05 -0.11 -0.04 0.89 0.80 2jxyA13 SER 287 H -0.46 0.27 0.21 -0.55 8.46 7.94 2jxyA13 SER 287 HA -0.46 0.32 0.78 -0.75 4.49 4.37 2jxyA13 SER 287 HB2 -0.12 0.06 0.14 -0.04 3.95 3.99 2jxyA13 SER 287 HB3 -0.14 -0.00 -0.16 -0.04 3.93 3.58 2jxyA13 PHE 288 H -0.12 0.19 0.23 -0.55 8.34 8.09 2jxyA13 PHE 288 HA -0.20 0.23 0.94 -0.75 4.62 4.83 2jxyA13 PHE 288 HB2 -0.18 -0.01 -0.03 -0.04 3.15 2.88 2jxyA13 PHE 288 HB3 -0.15 -0.01 0.04 -0.04 3.06 2.91 2jxyA13 PHE 288 HD2 -0.66 0.05 -0.08 -0.04 7.28 6.55 2jxyA13 PHE 288 HE2 -1.23 -0.04 -0.09 -0.04 7.38 5.98 2jxyA13 PHE 288 HZ -0.81 -0.02 -0.09 -0.04 7.32 6.35 2jxyA13 ASP 289 H 0.21 0.37 0.35 -0.55 8.40 8.77 2jxyA13 ASP 289 HA 0.11 0.19 1.13 -0.75 4.63 5.31 2jxyA13 ASP 289 HB2 0.16 0.00 0.02 -0.04 2.71 2.85 2jxyA13 ASP 289 HB3 0.14 0.06 -0.06 -0.04 2.70 2.79 2jxyA13 ALA 290 H 0.23 0.22 0.30 -0.55 8.40 8.60 2jxyA13 ALA 290 HA 0.14 0.28 0.86 -0.75 4.34 4.86 2jxyA13 ALA 290 HB3 0.06 -0.02 -0.31 -0.04 1.41 1.11 2jxyA13 VAL 291 H 0.17 0.29 0.34 -0.55 8.24 8.50 2jxyA13 VAL 291 HA 0.26 0.32 1.04 -0.75 4.13 4.99 2jxyA13 VAL 291 HB 0.21 0.02 -0.09 -0.04 2.12 2.21 2jxyA13 VAL 291 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 2jxyA13 VAL 291 HG23 -0.05 0.03 -0.30 -0.04 0.95 0.59 2jxyA13 THR 292 H 0.22 0.36 0.32 -0.55 8.28 8.63 2jxyA13 THR 292 HA 0.20 0.20 0.78 -0.75 4.39 4.81 2jxyA13 THR 292 HB 0.19 0.05 -0.31 -0.04 4.32 4.21 2jxyA13 THR 292 HG23 0.32 -0.01 -0.15 -0.04 1.22 1.34 2jxyA13 THR 293 H 0.12 0.19 0.15 -0.55 8.28 8.19 2jxyA13 THR 293 HA 0.12 0.31 0.95 -0.75 4.39 5.01 2jxyA13 THR 293 HB 0.07 -0.02 0.03 -0.04 4.32 4.35 2jxyA13 THR 293 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2jxyA13 VAL 294 H 0.07 0.40 -0.06 -0.55 8.24 8.10 2jxyA13 VAL 294 HA 0.03 0.19 0.76 -0.75 4.13 4.36 2jxyA13 VAL 294 HB 0.01 0.04 -0.26 -0.04 2.12 1.87 2jxyA13 VAL 294 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 2jxyA13 VAL 294 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 2jxyA13 GLY 295 H 0.00 0.21 -0.10 -0.55 8.43 8.00 2jxyA13 GLY 295 HA2 -0.01 0.07 0.37 -0.51 4.01 3.92 2jxyA13 GLY 295 HA3 -0.00 0.15 0.73 -0.51 4.01 4.37 2jxyA13 ASN 296 H -0.01 0.24 0.10 -0.55 8.53 8.32 2jxyA13 ASN 296 HA -0.04 0.29 0.88 -0.75 4.76 5.14 2jxyA13 ASN 296 HB2 -0.03 0.02 -0.08 -0.04 2.88 2.75 2jxyA13 ASN 296 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 2jxyA13 ASN 296 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 2jxyA13 ASN 296 HD22 -0.06 -0.02 0.07 -0.04 7.74 7.69 2jxyA13 LYS 297 H 0.01 0.04 -0.16 -0.55 8.42 7.76 2jxyA13 LYS 297 HA -0.05 0.20 0.88 -0.75 4.32 4.60 2jxyA13 LYS 297 HB2 0.12 0.02 -0.01 -0.04 1.87 1.96 2jxyA13 LYS 297 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2jxyA13 LYS 297 HG2 -0.03 0.03 -0.16 -0.04 1.46 1.26 2jxyA13 LYS 297 HG3 0.00 -0.11 -0.13 -0.04 1.46 1.19 2jxyA13 LYS 297 HD2 0.09 0.02 -0.06 -0.04 1.69 1.70 2jxyA13 LYS 297 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.60 2jxyA13 LYS 297 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2jxyA13 LYS 297 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 2jxyA13 ILE 298 H -0.20 0.26 0.10 -0.55 8.25 7.86 2jxyA13 ILE 298 HA -0.01 0.26 0.90 -0.75 4.18 4.58 2jxyA13 ILE 298 HB -0.43 -0.01 -0.03 -0.04 1.89 1.37 2jxyA13 ILE 298 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.43 2jxyA13 ILE 298 HG13 -0.17 -0.08 -0.01 -0.04 1.21 0.91 2jxyA13 ILE 298 HG23 0.07 -0.00 -0.29 -0.04 0.93 0.67 2jxyA13 ILE 298 HD13 -0.78 -0.02 -0.22 -0.04 0.88 -0.19 2jxyA13 PHE 299 H -0.11 0.39 0.19 -0.55 8.34 8.26 2jxyA13 PHE 299 HA -0.45 0.28 0.87 -0.75 4.62 4.57 2jxyA13 PHE 299 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 2jxyA13 PHE 299 HB3 -0.19 -0.01 -0.08 -0.04 3.06 2.73 2jxyA13 PHE 299 HD2 -0.20 -0.09 -0.36 -0.04 7.28 6.59 2jxyA13 PHE 299 HE2 -0.25 -0.02 -0.14 -0.04 7.38 6.93 2jxyA13 PHE 299 HZ -0.20 0.02 -0.09 -0.04 7.32 7.01 2jxyA13 PHE 300 H -0.39 0.23 0.12 -0.55 8.34 7.75 2jxyA13 PHE 300 HA -0.12 0.28 1.11 -0.75 4.62 5.14 2jxyA13 PHE 300 HB2 -0.29 -0.05 0.21 -0.04 3.15 2.98 2jxyA13 PHE 300 HB3 -0.93 0.09 0.06 -0.04 3.06 2.23 2jxyA13 PHE 300 HD2 -0.25 0.03 -0.09 -0.04 7.28 6.93 2jxyA13 PHE 300 HE2 -0.28 0.01 -0.07 -0.04 7.38 6.99 2jxyA13 PHE 300 HZ -0.13 0.07 -0.07 -0.04 7.32 7.15 2jxyA13 PHE 301 H 0.51 0.63 0.35 -0.55 8.34 9.27 2jxyA13 PHE 301 HA 0.29 0.11 0.84 -0.75 4.62 5.11 2jxyA13 PHE 301 HB2 0.16 0.02 0.14 -0.04 3.15 3.43 2jxyA13 PHE 301 HB3 0.18 0.02 -0.06 -0.04 3.06 3.16 2jxyA13 PHE 301 HD2 0.20 0.08 -0.12 -0.04 7.28 7.40 2jxyA13 PHE 301 HE2 0.20 -0.00 -0.14 -0.04 7.38 7.40 2jxyA13 PHE 301 HZ 0.28 0.01 -0.14 -0.04 7.32 7.43 2jxyA13 LYS 302 H 0.31 0.43 0.34 -0.55 8.42 8.95 2jxyA13 LYS 302 HA 0.12 0.18 0.98 -0.75 4.32 4.84 2jxyA13 LYS 302 HB2 0.25 0.02 0.13 -0.04 1.87 2.23 2jxyA13 LYS 302 HB3 0.19 -0.04 0.07 -0.04 1.79 1.97 2jxyA13 LYS 302 HG2 -0.13 0.05 0.00 -0.04 1.46 1.34 2jxyA13 LYS 302 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 2jxyA13 LYS 302 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2jxyA13 LYS 302 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2jxyA13 LYS 302 HE2 -0.17 -0.08 -0.13 -0.04 2.99 2.56 2jxyA13 LYS 302 HE3 -0.25 0.05 0.12 -0.04 2.99 2.87 2jxyA13 ASP 303 H 0.22 -0.05 0.22 -0.55 8.40 8.24 2jxyA13 ASP 303 HA 0.12 0.22 0.56 -0.75 4.63 4.78 2jxyA13 ASP 303 HB2 0.10 -0.05 -0.16 -0.04 2.71 2.55 2jxyA13 ASP 303 HB3 0.05 0.01 0.00 -0.04 2.70 2.72 2jxyA13 ARG 304 H 0.03 0.09 0.26 -0.55 8.46 8.29 2jxyA13 ARG 304 HA -0.04 0.21 1.06 -0.75 4.34 4.82 2jxyA13 ARG 304 HB2 -0.41 -0.00 0.13 -0.04 1.90 1.58 2jxyA13 ARG 304 HB3 -0.17 0.07 0.00 -0.04 1.80 1.66 2jxyA13 ARG 304 HG2 -0.66 -0.07 0.01 -0.04 1.67 0.91 2jxyA13 ARG 304 HG3 -1.27 0.04 -0.08 -0.04 1.67 0.33 2jxyA13 ARG 304 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.10 2jxyA13 ARG 304 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 2jxyA13 PHE 305 H 0.19 -0.14 0.26 -0.55 8.34 8.10 2jxyA13 PHE 305 HA 0.25 0.25 1.08 -0.75 4.62 5.44 2jxyA13 PHE 305 HB2 0.19 -0.07 0.05 -0.04 3.15 3.28 2jxyA13 PHE 305 HB3 0.10 0.13 0.04 -0.04 3.06 3.29 2jxyA13 PHE 305 HD2 0.10 0.04 -0.34 -0.04 7.28 7.04 2jxyA13 PHE 305 HE2 0.05 0.03 -0.10 -0.04 7.38 7.33 2jxyA13 PHE 305 HZ 0.04 0.03 -0.07 -0.04 7.32 7.29 2jxyA13 PHE 306 H 0.25 0.61 0.30 -0.55 8.34 8.95 2jxyA13 PHE 306 HA 0.12 0.19 1.00 -0.75 4.62 5.17 2jxyA13 PHE 306 HB2 -0.54 0.01 -0.09 -0.04 3.15 2.49 2jxyA13 PHE 306 HB3 -0.20 -0.08 -0.24 -0.04 3.06 2.49 2jxyA13 PHE 306 HD2 0.07 0.09 -0.30 -0.04 7.28 7.09 2jxyA13 PHE 306 HE2 0.05 0.13 -0.28 -0.04 7.38 7.23 2jxyA13 PHE 306 HZ 0.01 0.03 -0.12 -0.04 7.32 7.20 2jxyA13 TRP 307 H 0.30 0.43 0.28 -0.55 7.97 8.44 2jxyA13 TRP 307 HA -0.25 0.43 0.93 -0.75 4.62 4.97 2jxyA13 TRP 307 HB2 0.24 -0.08 0.22 -0.04 3.23 3.57 2jxyA13 TRP 307 HB3 0.10 -0.12 0.17 -0.04 3.23 3.34 2jxyA13 TRP 307 HD1 0.01 -0.22 -0.51 -0.04 7.22 6.46 2jxyA13 TRP 307 HE1 0.03 -0.04 -0.06 -0.04 10.20 10.09 2jxyA13 TRP 307 HE3 0.21 -0.08 0.02 -0.04 7.59 7.70 2jxyA13 TRP 307 HZ2 -0.05 0.04 -0.03 -0.04 7.44 7.35 2jxyA13 TRP 307 HZ3 -0.01 -0.04 -0.03 -0.04 7.13 7.00 2jxyA13 TRP 307 HH2 -0.13 0.03 -0.05 -0.04 7.19 7.01 2jxyA13 LEU 308 H -0.11 0.04 0.12 -0.55 8.37 7.87 2jxyA13 LEU 308 HA -0.57 0.24 0.75 -0.75 4.35 4.02 2jxyA13 LEU 308 HB2 -0.21 0.02 -0.29 -0.04 1.64 1.12 2jxyA13 LEU 308 HB3 -0.22 0.01 0.16 -0.04 1.64 1.54 2jxyA13 LEU 308 HG -0.18 -0.00 -0.03 -0.04 1.64 1.39 2jxyA13 LEU 308 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 2jxyA13 LEU 308 HD23 -1.45 0.02 0.02 -0.04 0.89 -0.56 2jxyA13 LYS 309 H -0.16 0.16 -0.04 -0.55 8.42 7.82 2jxyA13 LYS 309 HA -0.02 0.29 0.91 -0.75 4.32 4.74 2jxyA13 LYS 309 HB2 0.23 -0.04 0.00 -0.04 1.87 2.02 2jxyA13 LYS 309 HB3 0.44 -0.05 0.14 -0.04 1.79 2.28 2jxyA13 LYS 309 HG2 0.30 -0.08 -0.04 -0.04 1.46 1.61 2jxyA13 LYS 309 HG3 0.13 -0.01 -0.09 -0.04 1.46 1.45 2jxyA13 LYS 309 HD2 0.01 0.03 -0.25 -0.04 1.69 1.44 2jxyA13 LYS 309 HD3 0.09 0.01 -0.23 -0.04 1.68 1.51 2jxyA13 LYS 309 HE2 0.09 0.22 -0.21 -0.04 2.99 3.05 2jxyA13 LYS 309 HE3 0.25 -0.19 -0.19 -0.04 2.99 2.82 2jxyA13 VAL 310 H -0.11 0.54 0.08 -0.55 8.24 8.21 2jxyA13 VAL 310 HA -0.12 0.04 0.31 -0.75 4.13 3.62 2jxyA13 VAL 310 HB -0.17 0.10 -0.39 -0.04 2.12 1.62 2jxyA13 VAL 310 HG13 -0.14 -0.04 -0.14 -0.04 0.97 0.60 2jxyA13 VAL 310 HG23 -0.10 0.03 0.19 -0.04 0.95 1.02 2jxyA13 SER 311 H -0.10 0.15 0.09 -0.55 8.46 8.05 2jxyA13 SER 311 HA -0.07 -0.03 0.38 -0.75 4.49 4.02 2jxyA13 SER 311 HB2 -0.06 -0.05 -0.03 -0.04 3.95 3.77 2jxyA13 SER 311 HB3 -0.07 0.13 -0.04 -0.04 3.93 3.91 2jxyA13 GLU 312 H -0.07 0.03 -0.00 -0.55 8.60 8.01 2jxyA13 GLU 312 HA -0.06 -0.03 0.27 -0.75 4.29 3.72 2jxyA13 GLU 312 HB2 -0.05 -0.07 -0.04 -0.04 2.09 1.89 2jxyA13 GLU 312 HB3 -0.05 0.12 0.13 -0.04 1.99 2.15 2jxyA13 GLU 312 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2jxyA13 GLU 312 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.24 2jxyA13 ARG 313 H -0.07 -0.00 -0.27 -0.55 8.46 7.56 2jxyA13 ARG 313 HA -0.06 0.33 1.09 -0.75 4.34 4.94 2jxyA13 ARG 313 HB2 -0.07 -0.09 -0.05 -0.04 1.90 1.65 2jxyA13 ARG 313 HB3 -0.03 -0.11 0.02 -0.04 1.80 1.64 2jxyA13 ARG 313 HG2 -0.08 0.01 0.37 -0.04 1.67 1.93 2jxyA13 ARG 313 HG3 -0.07 0.13 0.20 -0.04 1.67 1.90 2jxyA13 ARG 313 HD2 -0.07 0.30 -0.15 -0.04 3.22 3.25 2jxyA13 ARG 313 HD3 -0.10 -0.12 0.12 -0.04 3.22 3.07 2jxyA13 PRO 314 HA -0.05 0.10 0.48 -0.51 4.44 4.46 2jxyA13 PRO 314 HB2 -0.06 0.02 0.04 -0.04 2.28 2.23 2jxyA13 PRO 314 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 2jxyA13 PRO 314 HG2 -0.05 0.03 0.05 -0.04 2.03 2.01 2jxyA13 PRO 314 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 2jxyA13 PRO 314 HD2 -0.06 0.14 0.27 -0.04 3.68 3.99 2jxyA13 PRO 314 HD3 -0.05 0.35 0.11 -0.04 3.65 4.02 2jxyA13 LYS 315 H -0.04 0.23 -0.26 -0.55 8.42 7.79 2jxyA13 LYS 315 HA -0.00 0.07 0.43 -0.75 4.32 4.07 2jxyA13 LYS 315 HB2 -0.07 0.05 -0.38 -0.04 1.87 1.42 2jxyA13 LYS 315 HB3 -0.04 0.05 -0.07 -0.04 1.79 1.68 2jxyA13 LYS 315 HG2 0.19 -0.16 0.15 -0.04 1.46 1.60 2jxyA13 LYS 315 HG3 -0.11 0.10 0.17 -0.04 1.46 1.58 2jxyA13 LYS 315 HD2 0.07 -0.00 0.02 -0.04 1.69 1.74 2jxyA13 LYS 315 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 2jxyA13 LYS 315 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2jxyA13 LYS 315 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2jxyA13 THR 316 H 0.15 0.11 0.12 -0.55 8.28 8.11 2jxyA13 THR 316 HA -0.04 0.09 0.49 -0.75 4.39 4.18 2jxyA13 THR 316 HB -0.15 -0.06 0.11 -0.04 4.32 4.19 2jxyA13 THR 316 HG23 0.30 0.00 0.02 -0.04 1.22 1.50 2jxyA13 SER 317 H -0.27 -0.12 0.19 -0.55 8.46 7.71 2jxyA13 SER 317 HA -0.31 0.29 0.97 -0.75 4.49 4.69 2jxyA13 SER 317 HB2 -0.26 -0.00 0.08 -0.04 3.95 3.73 2jxyA13 SER 317 HB3 -0.20 0.14 -0.01 -0.04 3.93 3.82 2jxyA13 VAL 318 H -0.36 0.20 0.02 -0.55 8.24 7.56 2jxyA13 VAL 318 HA -0.43 0.26 0.76 -0.75 4.13 3.97 2jxyA13 VAL 318 HB -0.39 -0.00 0.10 -0.04 2.12 1.78 2jxyA13 VAL 318 HG13 -0.36 -0.01 -0.08 -0.04 0.97 0.47 2jxyA13 VAL 318 HG23 -0.81 -0.01 -0.33 -0.04 0.95 -0.24 2jxyA13 ASN 319 H -0.61 0.38 0.19 -0.55 8.53 7.95 2jxyA13 ASN 319 HA -0.11 0.25 1.03 -0.75 4.76 5.17 2jxyA13 ASN 319 HB2 -0.36 -0.02 0.01 -0.04 2.88 2.47 2jxyA13 ASN 319 HB3 0.16 0.13 0.05 -0.04 2.79 3.09 2jxyA13 ASN 319 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 2jxyA13 ASN 319 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 2jxyA13 LEU 320 H 0.25 0.16 0.18 -0.55 8.37 8.42 2jxyA13 LEU 320 HA 0.50 0.23 0.87 -0.75 4.35 5.20 2jxyA13 LEU 320 HB2 0.40 0.05 0.10 -0.04 1.64 2.14 2jxyA13 LEU 320 HB3 0.21 -0.06 0.05 -0.04 1.64 1.79 2jxyA13 LEU 320 HG -0.02 0.27 0.22 -0.04 1.64 2.07 2jxyA13 LEU 320 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2jxyA13 LEU 320 HD23 0.08 -0.05 0.03 -0.04 0.89 0.90 2jxyA13 ILE 321 H 0.25 0.32 0.20 -0.55 8.25 8.48 2jxyA13 ILE 321 HA 0.13 0.07 0.36 -0.75 4.18 3.99 2jxyA13 ILE 321 HB 0.18 -0.00 0.13 -0.04 1.89 2.16 2jxyA13 ILE 321 HG12 0.49 0.04 -0.11 -0.04 1.49 1.87 2jxyA13 ILE 321 HG13 0.29 -0.01 -0.12 -0.04 1.21 1.32 2jxyA13 ILE 321 HG23 0.25 0.02 -0.26 -0.04 0.93 0.90 2jxyA13 ILE 321 HD13 0.34 0.01 -0.20 -0.04 0.88 0.99 2jxyA13 SER 322 H 0.11 0.09 0.00 -0.55 8.46 8.11 2jxyA13 SER 322 HA 0.10 0.22 0.17 -0.75 4.49 4.22 2jxyA13 SER 322 HB2 0.03 0.13 0.09 -0.04 3.95 4.16 2jxyA13 SER 322 HB3 0.05 -0.12 0.10 -0.04 3.93 3.92 2jxyA13 SER 323 H 0.15 -0.18 -0.95 -0.55 8.46 6.94 2jxyA13 SER 323 HA 0.09 -0.02 0.26 -0.75 4.49 4.06 2jxyA13 SER 323 HB2 0.18 -0.27 0.08 -0.04 3.95 3.90 2jxyA13 SER 323 HB3 0.21 0.18 0.05 -0.04 3.93 4.33 2jxyA13 LEU 324 H 0.10 0.53 -0.21 -0.55 8.37 8.24 2jxyA13 LEU 324 HA 0.01 0.12 0.87 -0.75 4.35 4.60 2jxyA13 LEU 324 HB2 -0.13 -0.01 0.14 -0.04 1.64 1.60 2jxyA13 LEU 324 HB3 -0.22 -0.05 0.00 -0.04 1.64 1.33 2jxyA13 LEU 324 HG 0.02 0.07 -0.06 -0.04 1.64 1.62 2jxyA13 LEU 324 HD13 0.24 -0.02 -0.11 -0.04 0.93 1.01 2jxyA13 LEU 324 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 2jxyA13 TRP 325 H 0.01 0.01 0.04 -0.55 7.97 7.47 2jxyA13 TRP 325 HA -0.06 0.04 0.25 -0.75 4.62 4.09 2jxyA13 TRP 325 HB2 -0.09 -0.04 -0.11 -0.04 3.23 2.94 2jxyA13 TRP 325 HB3 -0.09 -0.05 -0.31 -0.04 3.23 2.74 2jxyA13 TRP 325 HD1 -0.07 0.12 -0.06 -0.04 7.22 7.17 2jxyA13 TRP 325 HE1 -0.09 -0.04 -0.13 -0.04 10.20 9.89 2jxyA13 TRP 325 HE3 -0.09 -0.02 -0.14 -0.04 7.59 7.30 2jxyA13 TRP 325 HZ2 -0.14 -0.04 -0.11 -0.04 7.44 7.11 2jxyA13 TRP 325 HZ3 0.12 -0.02 -0.13 -0.04 7.13 7.06 2jxyA13 TRP 325 HH2 -0.13 -0.02 -0.14 -0.04 7.19 6.86 2jxyA13 PRO 326 HA 0.05 0.23 0.55 -0.51 4.44 4.77 2jxyA13 PRO 326 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 2jxyA13 PRO 326 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2jxyA13 PRO 326 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 2jxyA13 PRO 326 HG3 0.08 0.11 0.10 -0.04 2.03 2.27 2jxyA13 PRO 326 HD2 0.16 0.00 0.03 -0.04 3.68 3.83 2jxyA13 PRO 326 HD3 0.36 0.15 0.13 -0.04 3.65 4.26 2jxyA13 THR 327 H -0.08 0.17 0.00 -0.55 8.28 7.83 2jxyA13 THR 327 HA -0.12 0.20 0.88 -0.75 4.39 4.59 2jxyA13 THR 327 HB -0.07 0.04 -0.09 -0.04 4.32 4.17 2jxyA13 THR 327 HG23 -0.09 -0.01 0.09 -0.04 1.22 1.17 2jxyA13 LEU 328 H -0.19 0.29 -0.07 -0.55 8.37 7.85 2jxyA13 LEU 328 HA -0.70 0.20 0.78 -0.75 4.35 3.88 2jxyA13 LEU 328 HB2 -0.18 -0.04 -0.24 -0.04 1.64 1.14 2jxyA13 LEU 328 HB3 -0.39 0.08 -0.14 -0.04 1.64 1.15 2jxyA13 LEU 328 HG -1.53 -0.04 -0.18 -0.04 1.64 -0.15 2jxyA13 LEU 328 HD13 -0.62 0.03 -0.01 -0.04 0.93 0.29 2jxyA13 LEU 328 HD23 -0.53 0.03 -0.44 -0.04 0.89 -0.09 2jxyA13 PRO 329 HA -0.28 0.08 0.53 -0.51 4.44 4.26 2jxyA13 PRO 329 HB2 -0.09 0.08 -0.14 -0.04 2.28 2.09 2jxyA13 PRO 329 HB3 -0.34 0.05 -0.00 -0.04 2.02 1.69 2jxyA13 PRO 329 HG2 -0.08 -0.00 -0.12 -0.04 2.03 1.78 2jxyA13 PRO 329 HG3 -0.35 0.04 -0.06 -0.04 2.03 1.61 2jxyA13 PRO 329 HD2 -0.42 0.05 0.10 -0.04 3.68 3.37 2jxyA13 PRO 329 HD3 -1.03 0.17 0.13 -0.04 3.65 2.88 2jxyA13 SER 330 H -0.08 0.16 0.20 -0.55 8.46 8.19 2jxyA13 SER 330 HA 0.05 0.08 0.81 -0.75 4.49 4.67 2jxyA13 SER 330 HB2 0.02 0.10 0.17 -0.04 3.95 4.19 2jxyA13 SER 330 HB3 0.02 -0.05 0.11 -0.04 3.93 3.96 2jxyA13 GLY 331 H 0.11 0.10 0.24 -0.55 8.43 8.33 2jxyA13 GLY 331 HA2 0.09 0.06 0.44 -0.51 4.01 4.09 2jxyA13 GLY 331 HA3 0.05 0.08 0.66 -0.51 4.01 4.29 2jxyA13 ILE 332 H 0.02 -0.06 -0.08 -0.55 8.25 7.58 2jxyA13 ILE 332 HA 0.04 0.17 0.37 -0.75 4.18 4.00 2jxyA13 ILE 332 HB -0.32 -0.09 -0.00 -0.04 1.89 1.43 2jxyA13 ILE 332 HG12 -0.07 -0.15 0.00 -0.04 1.49 1.23 2jxyA13 ILE 332 HG13 -0.04 0.07 -0.10 -0.04 1.21 1.10 2jxyA13 ILE 332 HG23 -0.09 -0.01 -0.26 -0.04 0.93 0.53 2jxyA13 ILE 332 HD13 -0.29 -0.02 0.00 -0.04 0.88 0.53 2jxyA13 GLU 333 H 0.09 -0.02 0.20 -0.55 8.60 8.32 2jxyA13 GLU 333 HA 0.07 0.31 0.98 -0.75 4.29 4.91 2jxyA13 GLU 333 HB2 0.09 -0.21 0.14 -0.04 2.09 2.07 2jxyA13 GLU 333 HB3 0.07 0.16 0.08 -0.04 1.99 2.26 2jxyA13 GLU 333 HG2 0.07 0.14 0.01 -0.04 2.34 2.52 2jxyA13 GLU 333 HG3 0.07 -0.10 0.08 -0.04 2.34 2.35 2jxyA13 ALA 334 H 0.10 -0.04 0.11 -0.55 8.40 8.03 2jxyA13 ALA 334 HA 0.05 0.30 0.87 -0.75 4.34 4.80 2jxyA13 ALA 334 HB3 -0.15 -0.03 -0.20 -0.04 1.41 0.98 2jxyA13 ALA 335 H 0.09 0.24 0.16 -0.55 8.40 8.34 2jxyA13 ALA 335 HA 0.22 0.12 1.04 -0.75 4.34 4.97 2jxyA13 ALA 335 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 2jxyA13 TYR 336 H 0.46 0.37 0.22 -0.55 8.29 8.78 2jxyA13 TYR 336 HA 0.10 0.33 1.08 -0.75 4.56 5.32 2jxyA13 TYR 336 HB2 -0.03 0.02 -0.17 -0.04 3.06 2.83 2jxyA13 TYR 336 HB3 0.36 -0.01 -0.07 -0.04 2.98 3.22 2jxyA13 TYR 336 HD2 -0.12 0.05 -0.23 -0.04 7.15 6.80 2jxyA13 TYR 336 HE2 -0.11 -0.06 -0.18 -0.04 6.85 6.46 2jxyA13 GLU 337 H -0.83 0.21 0.24 -0.55 8.60 7.68 2jxyA13 GLU 337 HA -0.14 0.12 1.07 -0.75 4.29 4.59 2jxyA13 GLU 337 HB2 -0.01 0.03 0.13 -0.04 2.09 2.21 2jxyA13 GLU 337 HB3 -0.09 -0.10 0.23 -0.04 1.99 1.98 2jxyA13 GLU 337 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.16 2jxyA13 GLU 337 HG3 -0.08 -0.16 -0.31 -0.04 2.34 1.75 2jxyA13 ILE 338 H -0.03 0.31 0.01 -0.55 8.25 7.98 2jxyA13 ILE 338 HA -0.16 0.18 0.78 -0.75 4.18 4.23 2jxyA13 ILE 338 HB 0.41 0.06 -0.09 -0.04 1.89 2.22 2jxyA13 ILE 338 HG12 0.10 -0.20 -0.06 -0.04 1.49 1.29 2jxyA13 ILE 338 HG13 0.10 0.06 -0.08 -0.04 1.21 1.25 2jxyA13 ILE 338 HG23 0.19 0.03 -0.00 -0.04 0.93 1.10 2jxyA13 ILE 338 HD13 0.30 0.04 -0.09 -0.04 0.88 1.09 2jxyA13 GLU 339 H -0.13 0.33 -0.03 -0.55 8.60 8.23 2jxyA13 GLU 339 HA -0.01 0.06 0.54 -0.75 4.29 4.12 2jxyA13 GLU 339 HB2 0.03 0.01 0.14 -0.04 2.09 2.24 2jxyA13 GLU 339 HB3 0.03 0.05 0.26 -0.04 1.99 2.29 2jxyA13 GLU 339 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 2jxyA13 GLU 339 HG3 0.04 0.09 0.08 -0.04 2.34 2.50 2jxyA13 ALA 340 H -0.00 0.27 0.12 -0.55 8.40 8.24 2jxyA13 ALA 340 HA -0.01 0.18 0.59 -0.75 4.34 4.35 2jxyA13 ALA 340 HB3 -0.04 0.02 -0.12 -0.04 1.41 1.24 2jxyA13 ARG 341 H 0.04 0.15 0.12 -0.55 8.46 8.21 2jxyA13 ARG 341 HA 0.03 0.27 0.81 -0.75 4.34 4.68 2jxyA13 ARG 341 HB2 0.07 -0.03 -0.01 -0.04 1.90 1.89 2jxyA13 ARG 341 HB3 0.04 0.06 0.12 -0.04 1.80 1.99 2jxyA13 ARG 341 HG2 0.04 -0.02 -0.20 -0.04 1.67 1.45 2jxyA13 ARG 341 HG3 0.08 -0.03 -0.04 -0.04 1.67 1.65 2jxyA13 ARG 341 HD2 0.08 0.01 -0.04 -0.04 3.22 3.23 2jxyA13 ARG 341 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 2jxyA13 ASN 342 H 0.02 -0.11 -0.15 -0.55 8.53 7.75 2jxyA13 ASN 342 HA 0.02 -0.01 0.36 -0.75 4.76 4.37 2jxyA13 ASN 342 HB2 0.01 0.01 -0.16 -0.04 2.88 2.70 2jxyA13 ASN 342 HB3 0.02 0.17 0.23 -0.04 2.79 3.16 2jxyA13 ASN 342 HD21 0.01 0.03 0.07 -0.04 7.03 7.10 2jxyA13 ASN 342 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2jxyA13 GLN 343 H 0.04 0.22 0.16 -0.55 8.47 8.35 2jxyA13 GLN 343 HA 0.03 0.19 0.82 -0.75 4.36 4.65 2jxyA13 GLN 343 HB2 0.08 -0.11 -0.09 -0.04 2.15 1.98 2jxyA13 GLN 343 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2jxyA13 GLN 343 HG2 0.01 -0.09 0.19 -0.04 2.40 2.47 2jxyA13 GLN 343 HG3 0.03 0.18 -0.77 -0.04 2.39 1.80 2jxyA13 GLN 343 HE21 0.04 0.00 -0.03 -0.04 6.97 6.93 2jxyA13 GLN 343 HE22 0.04 0.10 -0.04 -0.04 7.69 7.75 2jxyA13 VAL 344 H 0.00 0.44 0.29 -0.55 8.24 8.42 2jxyA13 VAL 344 HA 0.11 0.15 1.06 -0.75 4.13 4.69 2jxyA13 VAL 344 HB 0.15 -0.04 0.08 -0.04 2.12 2.27 2jxyA13 VAL 344 HG13 0.23 0.01 -0.12 -0.04 0.97 1.04 2jxyA13 VAL 344 HG23 0.12 0.04 -0.16 -0.04 0.95 0.91 2jxyA13 PHE 345 H 0.26 0.54 0.32 -0.55 8.34 8.90 2jxyA13 PHE 345 HA 0.11 0.24 1.05 -0.75 4.62 5.26 2jxyA13 PHE 345 HB2 0.31 -0.08 -0.20 -0.04 3.15 3.14 2jxyA13 PHE 345 HB3 0.63 -0.06 -0.11 -0.04 3.06 3.48 2jxyA13 PHE 345 HD2 0.12 -0.06 -0.20 -0.04 7.28 7.11 2jxyA13 PHE 345 HE2 0.18 0.01 -0.11 -0.04 7.38 7.42 2jxyA13 PHE 345 HZ 0.17 0.03 -0.09 -0.04 7.32 7.39 2jxyA13 LEU 346 H 0.09 0.48 0.21 -0.55 8.37 8.60 2jxyA13 LEU 346 HA 0.28 0.14 1.03 -0.75 4.35 5.04 2jxyA13 LEU 346 HB2 -0.16 -0.05 -0.02 -0.04 1.64 1.37 2jxyA13 LEU 346 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.57 2jxyA13 LEU 346 HG -0.23 0.02 -0.09 -0.04 1.64 1.29 2jxyA13 LEU 346 HD13 -0.21 -0.00 0.05 -0.04 0.93 0.72 2jxyA13 LEU 346 HD23 0.02 -0.01 -0.33 -0.04 0.89 0.53 2jxyA13 PHE 347 H 0.41 0.26 0.26 -0.55 8.34 8.72 2jxyA13 PHE 347 HA 0.26 0.25 1.10 -0.75 4.62 5.48 2jxyA13 PHE 347 HB2 0.09 0.07 0.24 -0.04 3.15 3.51 2jxyA13 PHE 347 HB3 0.08 -0.10 0.02 -0.04 3.06 3.01 2jxyA13 PHE 347 HD2 0.02 -0.04 -0.17 -0.04 7.28 7.04 2jxyA13 PHE 347 HE2 -0.20 -0.03 -0.19 -0.04 7.38 6.92 2jxyA13 PHE 347 HZ -0.28 -0.01 -0.16 -0.04 7.32 6.83 2jxyA13 LYS 348 H 0.28 0.81 0.22 -0.55 8.42 9.18 2jxyA13 LYS 348 HA 0.13 0.17 0.85 -0.75 4.32 4.72 2jxyA13 LYS 348 HB2 0.13 -0.03 -0.15 -0.04 1.87 1.78 2jxyA13 LYS 348 HB3 0.27 0.01 0.14 -0.04 1.79 2.17 2jxyA13 LYS 348 HG2 0.10 0.07 -0.04 -0.04 1.46 1.54 2jxyA13 LYS 348 HG3 0.05 0.07 -0.09 -0.04 1.46 1.45 2jxyA13 LYS 348 HD2 0.07 0.03 0.00 -0.04 1.69 1.75 2jxyA13 LYS 348 HD3 0.17 -0.04 -0.00 -0.04 1.68 1.77 2jxyA13 LYS 348 HE2 0.19 -0.25 0.11 -0.04 2.99 3.01 2jxyA13 LYS 348 HE3 0.12 0.11 0.05 -0.04 2.99 3.22 2jxyA13 ASP 349 H 0.17 0.02 -0.13 -0.55 8.40 7.92 2jxyA13 ASP 349 HA 0.12 -0.10 0.45 -0.75 4.63 4.35 2jxyA13 ASP 349 HB2 0.09 0.06 -0.10 -0.04 2.71 2.71 2jxyA13 ASP 349 HB3 0.08 0.06 0.25 -0.04 2.70 3.05 2jxyA13 ASP 350 H 0.20 -0.10 -0.47 -0.55 8.40 7.47 2jxyA13 ASP 350 HA 0.14 -0.04 0.43 -0.75 4.63 4.41 2jxyA13 ASP 350 HB2 0.12 0.31 -0.20 -0.04 2.71 2.90 2jxyA13 ASP 350 HB3 0.12 -0.08 0.11 -0.04 2.70 2.81 2jxyA13 LYS 351 H 0.19 0.33 0.11 -0.55 8.42 8.50 2jxyA13 LYS 351 HA 0.07 0.24 0.99 -0.75 4.32 4.87 2jxyA13 LYS 351 HB2 0.25 -0.08 0.05 -0.04 1.87 2.05 2jxyA13 LYS 351 HB3 -0.39 0.12 0.06 -0.04 1.79 1.54 2jxyA13 LYS 351 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2jxyA13 LYS 351 HG3 0.09 -0.10 -0.02 -0.04 1.46 1.39 2jxyA13 LYS 351 HD2 0.00 -0.08 -0.03 -0.04 1.69 1.54 2jxyA13 LYS 351 HD3 -0.14 0.28 -0.10 -0.04 1.68 1.68 2jxyA13 LYS 351 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.92 2jxyA13 LYS 351 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 2jxyA13 TYR 352 H -0.65 0.37 0.12 -0.55 8.29 7.58 2jxyA13 TYR 352 HA 0.09 0.08 0.94 -0.75 4.56 4.92 2jxyA13 TYR 352 HB2 -0.65 0.15 0.03 -0.04 3.06 2.54 2jxyA13 TYR 352 HB3 -0.78 -0.16 -0.07 -0.04 2.98 1.93 2jxyA13 TYR 352 HD2 -0.13 -0.02 -0.22 -0.04 7.15 6.74 2jxyA13 TYR 352 HE2 -0.06 -0.04 -0.38 -0.04 6.85 6.33 2jxyA13 TRP 353 H 0.43 0.13 0.20 -0.55 7.97 8.18 2jxyA13 TRP 353 HA -0.14 0.25 0.78 -0.75 4.62 4.75 2jxyA13 TRP 353 HB2 -0.23 -0.04 0.11 -0.04 3.23 3.02 2jxyA13 TRP 353 HB3 -0.25 -0.06 0.11 -0.04 3.23 2.99 2jxyA13 TRP 353 HD1 -0.14 0.07 0.01 -0.04 7.22 7.11 2jxyA13 TRP 353 HE1 -0.06 -0.07 -0.05 -0.04 10.20 9.97 2jxyA13 TRP 353 HE3 -0.11 -0.11 -0.14 -0.04 7.59 7.19 2jxyA13 TRP 353 HZ2 -0.05 -0.02 -0.10 -0.04 7.44 7.23 2jxyA13 TRP 353 HZ3 -0.05 -0.02 -0.19 -0.04 7.13 6.83 2jxyA13 TRP 353 HH2 -0.04 0.01 -0.07 -0.04 7.19 7.05 2jxyA13 LEU 354 H -0.02 0.23 0.18 -0.55 8.37 8.21 2jxyA13 LEU 354 HA -0.39 0.21 0.88 -0.75 4.35 4.30 2jxyA13 LEU 354 HB2 -0.66 0.08 -0.02 -0.04 1.64 0.99 2jxyA13 LEU 354 HB3 -0.15 -0.00 0.07 -0.04 1.64 1.52 2jxyA13 LEU 354 HG -0.31 0.03 -0.21 -0.04 1.64 1.11 2jxyA13 LEU 354 HD13 -0.19 -0.00 -0.06 -0.04 0.93 0.64 2jxyA13 LEU 354 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.60 2jxyA13 ILE 355 H -0.20 0.40 0.14 -0.55 8.25 8.03 2jxyA13 ILE 355 HA -0.12 0.15 0.33 -0.75 4.18 3.79 2jxyA13 ILE 355 HB -0.00 -0.05 0.13 -0.04 1.89 1.93 2jxyA13 ILE 355 HG12 -0.72 0.05 -0.14 -0.04 1.49 0.64 2jxyA13 ILE 355 HG13 -0.37 0.04 -0.20 -0.04 1.21 0.64 2jxyA13 ILE 355 HG23 0.20 -0.01 -0.27 -0.04 0.93 0.80 2jxyA13 ILE 355 HD13 -0.65 -0.01 -0.18 -0.04 0.88 0.00 2jxyA13 SER 356 H -0.09 0.89 0.29 -0.55 8.46 9.00 2jxyA13 SER 356 HA -0.03 0.10 0.94 -0.75 4.49 4.74 2jxyA13 SER 356 HB2 -0.06 -0.03 0.05 -0.04 3.95 3.87 2jxyA13 SER 356 HB3 -0.10 0.10 0.22 -0.04 3.93 4.10 2jxyA13 ASN 357 H 0.01 0.29 0.25 -0.55 8.53 8.53 2jxyA13 ASN 357 HA 0.01 0.08 0.36 -0.75 4.76 4.46 2jxyA13 ASN 357 HB2 -0.01 0.25 0.01 -0.04 2.88 3.09 2jxyA13 ASN 357 HB3 0.00 -0.01 0.22 -0.04 2.79 2.96 2jxyA13 ASN 357 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 2jxyA13 ASN 357 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2jxyA13 LEU 358 H 0.05 0.06 -0.35 -0.55 8.37 7.58 2jxyA13 LEU 358 HA 0.15 -0.06 0.13 -0.75 4.35 3.81 2jxyA13 LEU 358 HB2 0.03 0.27 0.17 -0.04 1.64 2.07 2jxyA13 LEU 358 HB3 0.06 -0.02 0.12 -0.04 1.64 1.75 2jxyA13 LEU 358 HG 0.03 -0.13 -0.38 -0.04 1.64 1.12 2jxyA13 LEU 358 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 2jxyA13 LEU 358 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2jxyA13 ARG 359 H 0.02 -0.02 -0.63 -0.55 8.46 7.27 2jxyA13 ARG 359 HA 0.03 0.16 0.65 -0.75 4.34 4.42 2jxyA13 ARG 359 HB2 -0.00 0.12 -0.27 -0.04 1.90 1.70 2jxyA13 ARG 359 HB3 -0.03 -0.05 -0.04 -0.04 1.80 1.64 2jxyA13 ARG 359 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2jxyA13 ARG 359 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 2jxyA13 ARG 359 HD2 0.04 0.04 0.27 -0.04 3.22 3.53 2jxyA13 ARG 359 HD3 0.02 0.10 -0.12 -0.04 3.22 3.19 2jxyA13 PRO 360 HA -0.12 0.27 0.67 -0.51 4.44 4.75 2jxyA13 PRO 360 HB2 0.02 0.11 -0.02 -0.04 2.28 2.36 2jxyA13 PRO 360 HB3 -0.18 -0.09 -0.06 -0.04 2.02 1.65 2jxyA13 PRO 360 HG2 -0.08 0.04 0.09 -0.04 2.03 2.04 2jxyA13 PRO 360 HG3 -0.23 -0.01 -0.01 -0.04 2.03 1.74 2jxyA13 PRO 360 HD2 -0.02 0.15 0.18 -0.04 3.68 3.95 2jxyA13 PRO 360 HD3 -0.01 0.13 0.03 -0.04 3.65 3.76 2jxyA13 GLU 361 H -0.26 0.34 0.39 -0.55 8.60 8.53 2jxyA13 GLU 361 HA -0.26 0.09 0.40 -0.75 4.29 3.77 2jxyA13 GLU 361 HB2 -1.47 -0.10 0.16 -0.04 2.09 0.64 2jxyA13 GLU 361 HB3 -1.11 0.10 0.03 -0.04 1.99 0.97 2jxyA13 GLU 361 HG2 -0.34 0.04 0.25 -0.04 2.34 2.25 2jxyA13 GLU 361 HG3 -0.61 -0.05 0.11 -0.04 2.34 1.74 2jxyA13 PRO 362 HA 0.04 0.04 0.56 -0.51 4.44 4.57 2jxyA13 PRO 362 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 2jxyA13 PRO 362 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2jxyA13 PRO 362 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 2jxyA13 PRO 362 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 2jxyA13 PRO 362 HD2 -0.15 0.06 0.21 -0.04 3.68 3.76 2jxyA13 PRO 362 HD3 -0.11 0.18 0.20 -0.04 3.65 3.88 2jxyA13 ASN 363 H 0.09 0.09 0.15 -0.55 8.53 8.31 2jxyA13 ASN 363 HA 0.05 -0.03 0.36 -0.75 4.76 4.39 2jxyA13 ASN 363 HB2 0.05 0.25 -0.03 -0.04 2.88 3.11 2jxyA13 ASN 363 HB3 0.02 -0.02 0.22 -0.04 2.79 2.98 2jxyA13 ASN 363 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2jxyA13 ASN 363 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2jxyA13 TYR 364 H -0.02 0.06 -0.10 -0.55 8.29 7.69 2jxyA13 TYR 364 HA -0.29 0.23 0.80 -0.75 4.56 4.54 2jxyA13 TYR 364 HB2 -0.27 0.29 -0.13 -0.04 3.06 2.90 2jxyA13 TYR 364 HB3 -0.66 -0.10 0.27 -0.04 2.98 2.45 2jxyA13 TYR 364 HD2 -0.23 0.15 -0.14 -0.04 7.15 6.89 2jxyA13 TYR 364 HE2 -0.09 -0.01 0.00 -0.04 6.85 6.71 2jxyA13 PRO 365 HA -0.80 0.11 0.46 -0.51 4.44 3.70 2jxyA13 PRO 365 HB2 -0.16 0.03 0.15 -0.04 2.28 2.26 2jxyA13 PRO 365 HB3 -0.11 0.01 0.07 -0.04 2.02 1.94 2jxyA13 PRO 365 HG2 -0.14 0.05 -0.04 -0.04 2.03 1.87 2jxyA13 PRO 365 HG3 -0.08 0.02 -0.02 -0.04 2.03 1.91 2jxyA13 PRO 365 HD2 -0.22 0.21 -0.17 -0.04 3.68 3.46 2jxyA13 PRO 365 HD3 -0.12 -0.06 -0.46 -0.04 3.65 2.97 2jxyA13 LYS 366 H -0.82 0.52 -0.73 -0.55 8.42 6.84 2jxyA13 LYS 366 HA -0.46 0.01 0.29 -0.75 4.32 3.41 2jxyA13 LYS 366 HB2 -1.14 0.29 0.20 -0.04 1.87 1.18 2jxyA13 LYS 366 HB3 -2.02 -0.06 -0.01 -0.04 1.79 -0.34 2jxyA13 LYS 366 HG2 -0.45 -0.01 0.01 -0.04 1.46 0.97 2jxyA13 LYS 366 HG3 -0.46 -0.02 0.02 -0.04 1.46 0.96 2jxyA13 LYS 366 HD2 -0.74 0.14 0.07 -0.04 1.69 1.13 2jxyA13 LYS 366 HD3 -0.86 -0.01 0.02 -0.04 1.68 0.78 2jxyA13 LYS 366 HE2 -0.66 -0.13 -0.21 -0.04 2.99 1.95 2jxyA13 LYS 366 HE3 -1.62 0.05 0.04 -0.04 2.99 1.42 2jxyA13 SER 367 H -0.11 0.19 0.18 -0.55 8.46 8.17 2jxyA13 SER 367 HA 0.06 0.27 1.04 -0.75 4.49 5.12 2jxyA13 SER 367 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 2jxyA13 SER 367 HB3 0.21 -0.28 0.03 -0.04 3.93 3.85 2jxyA13 ILE 368 H 0.26 1.01 0.36 -0.55 8.25 9.33 2jxyA13 ILE 368 HA 0.09 0.08 0.45 -0.75 4.18 4.04 2jxyA13 ILE 368 HB -0.11 -0.02 0.04 -0.04 1.89 1.77 2jxyA13 ILE 368 HG12 0.16 0.02 0.24 -0.04 1.49 1.87 2jxyA13 ILE 368 HG13 0.14 0.02 -0.15 -0.04 1.21 1.18 2jxyA13 ILE 368 HG23 0.09 -0.07 -0.07 -0.04 0.93 0.84 2jxyA13 ILE 368 HD13 0.04 0.05 -0.11 -0.04 0.88 0.82 2jxyA13 HIS 369 H 0.29 0.14 -0.07 -0.55 8.41 8.22 2jxyA13 HIS 369 HA 0.24 0.08 0.46 -0.75 4.63 4.66 2jxyA13 HIS 369 HB2 0.12 0.05 0.06 -0.04 3.26 3.45 2jxyA13 HIS 369 HB3 0.10 0.00 0.11 -0.04 3.20 3.36 2jxyA13 HIS 369 HD2 0.00 -0.05 -0.03 -0.04 6.97 6.85 2jxyA13 HIS 369 HE1 -0.10 0.02 -0.08 -0.04 7.75 7.54 2jxyA13 SER 370 H -0.09 0.08 -0.44 -0.55 8.46 7.46 2jxyA13 SER 370 HA -0.50 0.10 0.37 -0.75 4.49 3.71 2jxyA13 SER 370 HB2 -0.14 -0.10 0.11 -0.04 3.95 3.79 2jxyA13 SER 370 HB3 -0.04 0.09 0.03 -0.04 3.93 3.98 2jxyA13 PHE 371 H 0.17 0.26 -0.91 -0.55 8.34 7.31 2jxyA13 PHE 371 HA -0.02 0.13 0.61 -0.75 4.62 4.59 2jxyA13 PHE 371 HB2 0.03 0.07 0.17 -0.04 3.15 3.38 2jxyA13 PHE 371 HB3 0.03 -0.05 0.07 -0.04 3.06 3.06 2jxyA13 PHE 371 HD2 0.11 -0.00 0.01 -0.04 7.28 7.35 2jxyA13 PHE 371 HE2 0.13 -0.05 -0.03 -0.04 7.38 7.39 2jxyA13 PHE 371 HZ 0.09 0.00 -0.03 -0.04 7.32 7.34 2jxyA13 GLY 372 H 0.00 0.37 -0.52 -0.55 8.43 7.74 2jxyA13 GLY 372 HA2 -0.00 -0.00 0.27 -0.51 4.01 3.76 2jxyA13 GLY 372 HA3 0.00 0.14 0.77 -0.51 4.01 4.41 2jxyA13 PHE 373 H 0.09 0.09 -0.13 -0.55 8.34 7.85 2jxyA13 PHE 373 HA -0.09 -0.01 0.36 -0.75 4.62 4.13 2jxyA13 PHE 373 HB2 0.08 -0.10 0.10 -0.04 3.15 3.20 2jxyA13 PHE 373 HB3 -0.02 0.23 -0.10 -0.04 3.06 3.14 2jxyA13 PHE 373 HD2 -0.03 0.02 0.05 -0.04 7.28 7.28 2jxyA13 PHE 373 HE2 -0.18 -0.04 -0.03 -0.04 7.38 7.09 2jxyA13 PHE 373 HZ -0.22 -0.03 0.04 -0.04 7.32 7.07 2jxyA13 PRO 374 HA -0.37 0.18 0.39 -0.51 4.44 4.13 2jxyA13 PRO 374 HB2 -1.22 -0.06 0.04 -0.04 2.28 1.00 2jxyA13 PRO 374 HB3 -2.11 0.06 0.02 -0.04 2.02 -0.04 2jxyA13 PRO 374 HG2 -0.93 0.04 -0.12 -0.04 2.03 0.97 2jxyA13 PRO 374 HG3 -1.21 0.06 -0.05 -0.04 2.03 0.78 2jxyA13 PRO 374 HD2 -0.44 0.09 0.04 -0.04 3.68 3.33 2jxyA13 PRO 374 HD3 -0.33 0.11 0.04 -0.04 3.65 3.43 2jxyA13 ASN 375 H -0.11 0.09 0.03 -0.55 8.53 8.00 2jxyA13 ASN 375 HA -0.24 0.05 0.33 -0.75 4.76 4.15 2jxyA13 ASN 375 HB2 0.13 -0.01 0.13 -0.04 2.88 3.08 2jxyA13 ASN 375 HB3 0.11 0.05 0.05 -0.04 2.79 2.96 2jxyA13 ASN 375 HD21 0.24 0.02 0.04 -0.04 7.03 7.28 2jxyA13 ASN 375 HD22 0.18 0.02 0.03 -0.04 7.74 7.93 2jxyA13 PHE 376 H -0.93 0.24 0.30 -0.55 8.34 7.40 2jxyA13 PHE 376 HA -0.33 0.01 0.31 -0.75 4.62 3.85 2jxyA13 PHE 376 HB2 -0.04 0.06 -0.17 -0.04 3.15 2.96 2jxyA13 PHE 376 HB3 0.02 -0.03 0.13 -0.04 3.06 3.13 2jxyA13 PHE 376 HD2 0.14 -0.01 -0.04 -0.04 7.28 7.33 2jxyA13 PHE 376 HE2 0.11 -0.00 0.00 -0.04 7.38 7.45 2jxyA13 PHE 376 HZ 0.09 -0.00 0.01 -0.04 7.32 7.38 2jxyA13 VAL 377 H -0.53 0.21 -0.34 -0.55 8.24 7.02 2jxyA13 VAL 377 HA -0.07 0.22 0.87 -0.75 4.13 4.40 2jxyA13 VAL 377 HB -0.41 -0.03 -0.05 -0.04 2.12 1.58 2jxyA13 VAL 377 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.53 2jxyA13 VAL 377 HG23 -0.39 0.02 -0.43 -0.04 0.95 0.11 2jxyA13 LYS 378 H 0.07 0.21 -0.08 -0.55 8.42 8.07 2jxyA13 LYS 378 HA 0.11 0.14 0.77 -0.75 4.32 4.59 2jxyA13 LYS 378 HB2 0.19 -0.04 -0.06 -0.04 1.87 1.92 2jxyA13 LYS 378 HB3 0.11 0.09 -0.04 -0.04 1.79 1.90 2jxyA13 LYS 378 HG2 0.10 0.07 0.07 -0.04 1.46 1.66 2jxyA13 LYS 378 HG3 0.14 -0.05 0.09 -0.04 1.46 1.60 2jxyA13 LYS 378 HD2 0.22 -0.06 -0.04 -0.04 1.69 1.77 2jxyA13 LYS 378 HD3 0.39 -0.04 -0.13 -0.04 1.68 1.85 2jxyA13 LYS 378 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 2jxyA13 LYS 378 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.89 2jxyA13 LYS 379 H 0.04 0.09 0.04 -0.55 8.42 8.04 2jxyA13 LYS 379 HA 0.06 0.08 0.96 -0.75 4.32 4.67 2jxyA13 LYS 379 HB2 0.06 0.11 0.06 -0.04 1.87 2.06 2jxyA13 LYS 379 HB3 0.06 0.05 -0.06 -0.04 1.79 1.80 2jxyA13 LYS 379 HG2 0.05 -0.10 0.19 -0.04 1.46 1.56 2jxyA13 LYS 379 HG3 0.05 0.04 0.00 -0.04 1.46 1.51 2jxyA13 LYS 379 HD2 0.04 0.05 0.00 -0.04 1.69 1.75 2jxyA13 LYS 379 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 2jxyA13 LYS 379 HE2 0.04 -0.01 0.03 -0.04 2.99 3.00 2jxyA13 LYS 379 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 2jxyA13 ILE 380 H 0.04 0.06 0.08 -0.55 8.25 7.89 2jxyA13 ILE 380 HA 0.04 0.16 0.90 -0.75 4.18 4.52 2jxyA13 ILE 380 HB -0.04 -0.09 -0.06 -0.04 1.89 1.67 2jxyA13 ILE 380 HG12 -0.11 0.04 -0.19 -0.04 1.49 1.20 2jxyA13 ILE 380 HG13 -0.07 -0.08 -0.44 -0.04 1.21 0.59 2jxyA13 ILE 380 HG23 0.09 0.03 -0.08 -0.04 0.93 0.93 2jxyA13 ILE 380 HD13 -0.33 -0.00 -0.15 -0.04 0.88 0.35 2jxyA13 ASP 381 H 0.13 0.68 0.47 -0.55 8.40 9.13 2jxyA13 ASP 381 HA 0.08 0.19 0.93 -0.75 4.63 5.08 2jxyA13 ASP 381 HB2 0.15 -0.03 0.20 -0.04 2.71 2.98 2jxyA13 ASP 381 HB3 0.07 0.08 0.06 -0.04 2.70 2.87 2jxyA13 ALA 382 H 0.24 0.19 0.37 -0.55 8.40 8.65 2jxyA13 ALA 382 HA 0.11 0.14 0.72 -0.75 4.34 4.56 2jxyA13 ALA 382 HB3 0.04 -0.01 -0.12 -0.04 1.41 1.28 2jxyA13 ALA 383 H 0.12 0.34 0.16 -0.55 8.40 8.48 2jxyA13 ALA 383 HA -0.13 0.20 0.67 -0.75 4.34 4.33 2jxyA13 ALA 383 HB3 -0.33 0.01 -0.20 -0.04 1.41 0.84 2jxyA13 VAL 384 H -0.07 0.46 0.14 -0.55 8.24 8.22 2jxyA13 VAL 384 HA 0.28 0.08 0.76 -0.75 4.13 4.50 2jxyA13 VAL 384 HB 0.20 -0.01 -0.13 -0.04 2.12 2.14 2jxyA13 VAL 384 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 2jxyA13 VAL 384 HG23 0.11 0.04 -0.04 -0.04 0.95 1.03 2jxyA13 PHE 385 H 0.27 0.14 0.21 -0.55 8.34 8.41 2jxyA13 PHE 385 HA 0.01 0.10 0.71 -0.75 4.62 4.70 2jxyA13 PHE 385 HB2 0.26 0.02 0.08 -0.04 3.15 3.47 2jxyA13 PHE 385 HB3 -0.03 0.03 0.12 -0.04 3.06 3.13 2jxyA13 PHE 385 HD2 -0.03 0.01 -0.17 -0.04 7.28 7.04 2jxyA13 PHE 385 HE2 0.07 0.03 -0.18 -0.04 7.38 7.26 2jxyA13 PHE 385 HZ 0.17 0.03 -0.07 -0.04 7.32 7.41 2jxyA13 ASN 386 H -1.03 0.35 0.19 -0.55 8.53 7.49 2jxyA13 ASN 386 HA -0.43 0.32 1.03 -0.75 4.76 4.92 2jxyA13 ASN 386 HB2 -0.35 0.24 0.18 -0.04 2.88 2.90 2jxyA13 ASN 386 HB3 -0.38 -0.40 0.23 -0.04 2.79 2.21 2jxyA13 ASN 386 HD21 -0.42 -0.21 -0.05 -0.04 7.03 6.31 2jxyA13 ASN 386 HD22 -0.85 0.07 -0.07 -0.04 7.74 6.85 2jxyA13 PRO 387 HA -0.20 0.09 0.50 -0.51 4.44 4.31 2jxyA13 PRO 387 HB2 -0.07 0.08 0.24 -0.04 2.28 2.48 2jxyA13 PRO 387 HB3 0.06 0.05 0.10 -0.04 2.02 2.20 2jxyA13 PRO 387 HG2 -0.28 0.05 0.04 -0.04 2.03 1.80 2jxyA13 PRO 387 HG3 -0.64 0.08 0.04 -0.04 2.03 1.47 2jxyA13 PRO 387 HD2 -0.38 0.09 0.10 -0.04 3.68 3.45 2jxyA13 PRO 387 HD3 -0.57 0.28 -0.03 -0.04 3.65 3.29 2jxyA13 ARG 388 H -0.48 0.24 -0.37 -0.55 8.46 7.29 2jxyA13 ARG 388 HA -0.40 0.21 0.62 -0.75 4.34 4.01 2jxyA13 ARG 388 HB2 -0.39 -0.09 -0.12 -0.04 1.90 1.26 2jxyA13 ARG 388 HB3 -0.22 0.06 -0.03 -0.04 1.80 1.56 2jxyA13 ARG 388 HG2 -0.37 -0.08 -0.84 -0.04 1.67 0.33 2jxyA13 ARG 388 HG3 -0.54 -0.03 -0.17 -0.04 1.67 0.89 2jxyA13 ARG 388 HD2 -0.18 -0.06 0.20 -0.04 3.22 3.15 2jxyA13 ARG 388 HD3 -0.14 0.17 0.15 -0.04 3.22 3.36 2jxyA13 PHE 389 H -0.21 0.05 0.14 -0.55 8.34 7.77 2jxyA13 PHE 389 HA -0.23 0.28 0.83 -0.75 4.62 4.75 2jxyA13 PHE 389 HB2 -0.11 -0.06 0.11 -0.04 3.15 3.05 2jxyA13 PHE 389 HB3 0.02 0.00 0.04 -0.04 3.06 3.09 2jxyA13 PHE 389 HD2 -0.02 -0.05 -0.06 -0.04 7.28 7.11 2jxyA13 PHE 389 HE2 0.17 0.02 -0.04 -0.04 7.38 7.49 2jxyA13 PHE 389 HZ 0.10 0.03 -0.03 -0.04 7.32 7.39 2jxyA13 TYR 390 H -0.44 0.09 0.09 -0.55 8.29 7.48 2jxyA13 TYR 390 HA 0.04 0.03 0.34 -0.75 4.56 4.22 2jxyA13 TYR 390 HB2 0.06 0.24 -0.05 -0.04 3.06 3.27 2jxyA13 TYR 390 HB3 0.11 -0.07 0.20 -0.04 2.98 3.18 2jxyA13 TYR 390 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 2jxyA13 TYR 390 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 2jxyA13 ARG 391 H -0.08 0.11 -0.12 -0.55 8.46 7.81 2jxyA13 ARG 391 HA 0.18 0.10 0.90 -0.75 4.34 4.76 2jxyA13 ARG 391 HB2 0.11 -0.08 -0.12 -0.04 1.90 1.76 2jxyA13 ARG 391 HB3 0.04 0.15 0.07 -0.04 1.80 2.02 2jxyA13 ARG 391 HG2 0.17 0.15 -0.53 -0.04 1.67 1.42 2jxyA13 ARG 391 HG3 0.18 0.13 -0.13 -0.04 1.67 1.82 2jxyA13 ARG 391 HD2 -0.00 0.05 -0.16 -0.04 3.22 3.06 2jxyA13 ARG 391 HD3 0.08 -0.20 0.07 -0.04 3.22 3.13 2jxyA13 THR 392 H 0.12 0.32 0.15 -0.55 8.28 8.33 2jxyA13 THR 392 HA -0.01 0.14 0.93 -0.75 4.39 4.70 2jxyA13 THR 392 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 2jxyA13 THR 392 HG23 -0.99 0.00 -0.29 -0.04 1.22 -0.10 2jxyA13 TYR 393 H 0.09 0.38 0.19 -0.55 8.29 8.40 2jxyA13 TYR 393 HA -0.22 0.07 0.56 -0.75 4.56 4.21 2jxyA13 TYR 393 HB2 -0.12 0.04 0.10 -0.04 3.06 3.04 2jxyA13 TYR 393 HB3 -0.29 0.01 -0.07 -0.04 2.98 2.59 2jxyA13 TYR 393 HD2 -0.33 -0.01 -0.22 -0.04 7.15 6.55 2jxyA13 TYR 393 HE2 -0.53 0.00 -0.10 -0.04 6.85 6.18 2jxyA13 PHE 394 H 0.05 0.35 0.17 -0.55 8.34 8.36 2jxyA13 PHE 394 HA -0.04 0.18 0.90 -0.75 4.62 4.91 2jxyA13 PHE 394 HB2 -0.07 0.36 0.26 -0.04 3.15 3.66 2jxyA13 PHE 394 HB3 -0.12 -0.03 -0.04 -0.04 3.06 2.83 2jxyA13 PHE 394 HD2 -0.29 0.11 0.03 -0.04 7.28 7.09 2jxyA13 PHE 394 HE2 -0.62 -0.03 -0.12 -0.04 7.38 6.57 2jxyA13 PHE 394 HZ -0.57 -0.01 -0.15 -0.04 7.32 6.55 2jxyA13 PHE 395 H 0.42 0.57 0.29 -0.55 8.34 9.06 2jxyA13 PHE 395 HA 0.03 0.28 0.94 -0.75 4.62 5.11 2jxyA13 PHE 395 HB2 0.06 -0.15 0.24 -0.04 3.15 3.27 2jxyA13 PHE 395 HB3 -0.03 0.08 -0.03 -0.04 3.06 3.05 2jxyA13 PHE 395 HD2 -0.09 0.07 -0.18 -0.04 7.28 7.04 2jxyA13 PHE 395 HE2 0.05 -0.01 -0.18 -0.04 7.38 7.19 2jxyA13 PHE 395 HZ 0.38 -0.03 -0.19 -0.04 7.32 7.44 2jxyA13 VAL 396 H 0.14 0.57 0.13 -0.55 8.24 8.53 2jxyA13 VAL 396 HA 0.09 0.14 1.04 -0.75 4.13 4.64 2jxyA13 VAL 396 HB 0.15 -0.03 0.12 -0.04 2.12 2.32 2jxyA13 VAL 396 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.96 2jxyA13 VAL 396 HG23 0.06 0.00 -0.23 -0.04 0.95 0.75 2jxyA13 ASP 397 H 0.08 0.22 0.05 -0.55 8.40 8.20 2jxyA13 ASP 397 HA 0.05 0.07 0.41 -0.75 4.63 4.41 2jxyA13 ASP 397 HB2 0.06 0.14 -0.14 -0.04 2.71 2.73 2jxyA13 ASP 397 HB3 0.04 0.02 0.16 -0.04 2.70 2.88 2jxyA13 ASN 398 H 0.06 0.30 0.37 -0.55 8.53 8.71 2jxyA13 ASN 398 HA 0.01 0.36 1.00 -0.75 4.76 5.38 2jxyA13 ASN 398 HB2 0.02 -0.03 -0.04 -0.04 2.88 2.79 2jxyA13 ASN 398 HB3 0.03 -0.00 0.22 -0.04 2.79 2.99 2jxyA13 ASN 398 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 2jxyA13 ASN 398 HD22 0.01 -0.07 0.07 -0.04 7.74 7.70 2jxyA13 GLN 399 H 0.06 0.20 -0.08 -0.55 8.47 8.10 2jxyA13 GLN 399 HA 0.07 0.39 0.78 -0.75 4.36 4.84 2jxyA13 GLN 399 HB2 0.17 0.10 0.05 -0.04 2.15 2.43 2jxyA13 GLN 399 HB3 0.27 -0.07 0.02 -0.04 2.02 2.19 2jxyA13 GLN 399 HG2 0.14 -0.10 0.06 -0.04 2.40 2.46 2jxyA13 GLN 399 HG3 0.08 0.30 0.27 -0.04 2.39 3.00 2jxyA13 GLN 399 HE21 0.07 0.04 0.04 -0.04 6.97 7.07 2jxyA13 GLN 399 HE22 0.07 -0.06 0.00 -0.04 7.69 7.66 2jxyA13 TYR 400 H 0.17 0.28 -0.02 -0.55 8.29 8.16 2jxyA13 TYR 400 HA -0.02 0.29 0.97 -0.75 4.56 5.04 2jxyA13 TYR 400 HB2 -0.02 -0.15 -0.28 -0.04 3.06 2.57 2jxyA13 TYR 400 HB3 -0.07 0.03 0.02 -0.04 2.98 2.92 2jxyA13 TYR 400 HD2 -0.16 0.15 -0.24 -0.04 7.15 6.86 2jxyA13 TYR 400 HE2 -0.35 0.03 -0.18 -0.04 6.85 6.31 2jxyA13 TRP 401 H 0.36 0.52 0.12 -0.55 7.97 8.43 2jxyA13 TRP 401 HA 0.11 0.26 1.00 -0.75 4.62 5.23 2jxyA13 TRP 401 HB2 0.10 -0.02 0.03 -0.04 3.23 3.31 2jxyA13 TRP 401 HB3 0.28 -0.02 0.03 -0.04 3.23 3.48 2jxyA13 TRP 401 HD1 0.06 -0.03 -0.23 -0.04 7.22 6.98 2jxyA13 TRP 401 HE1 0.02 -0.01 -0.09 -0.04 10.20 10.07 2jxyA13 TRP 401 HE3 -0.03 -0.04 -0.14 -0.04 7.59 7.34 2jxyA13 TRP 401 HZ2 -0.02 -0.04 0.06 -0.04 7.44 7.39 2jxyA13 TRP 401 HZ3 -0.20 0.12 -0.12 -0.04 7.13 6.90 2jxyA13 TRP 401 HH2 -0.05 -0.05 0.06 -0.04 7.19 7.11 2jxyA13 ARG 402 H -0.26 0.25 0.05 -0.55 8.46 7.95 2jxyA13 ARG 402 HA -0.03 0.16 0.76 -0.75 4.34 4.47 2jxyA13 ARG 402 HB2 -0.58 0.02 0.08 -0.04 1.90 1.38 2jxyA13 ARG 402 HB3 -0.40 0.02 -0.03 -0.04 1.80 1.35 2jxyA13 ARG 402 HG2 -0.43 0.04 -0.18 -0.04 1.67 1.06 2jxyA13 ARG 402 HG3 -1.12 -0.05 -0.12 -0.04 1.67 0.34 2jxyA13 ARG 402 HD2 -0.34 0.04 -0.09 -0.04 3.22 2.79 2jxyA13 ARG 402 HD3 -0.40 -0.06 -0.14 -0.04 3.22 2.58 2jxyA13 TYR 403 H 0.36 0.34 0.31 -0.55 8.29 8.76 2jxyA13 TYR 403 HA 0.07 0.10 0.81 -0.75 4.56 4.79 2jxyA13 TYR 403 HB2 0.25 0.01 0.12 -0.04 3.06 3.41 2jxyA13 TYR 403 HB3 0.12 0.03 -0.09 -0.04 2.98 2.99 2jxyA13 TYR 403 HD2 0.12 0.01 -0.27 -0.04 7.15 6.96 2jxyA13 TYR 403 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.74 2jxyA13 ASP 404 H 0.09 0.20 -0.04 -0.55 8.40 8.10 2jxyA13 ASP 404 HA 0.10 0.22 0.91 -0.75 4.63 5.11 2jxyA13 ASP 404 HB2 0.03 0.24 0.15 -0.04 2.71 3.09 2jxyA13 ASP 404 HB3 0.06 -0.31 0.03 -0.04 2.70 2.44 2jxyA13 GLU 405 H 0.15 0.28 0.26 -0.55 8.60 8.74 2jxyA13 GLU 405 HA 0.15 0.21 0.69 -0.75 4.29 4.58 2jxyA13 GLU 405 HB2 0.19 -0.05 0.01 -0.04 2.09 2.20 2jxyA13 GLU 405 HB3 0.20 0.06 0.12 -0.04 1.99 2.34 2jxyA13 GLU 405 HG2 0.11 0.02 -0.14 -0.04 2.34 2.30 2jxyA13 GLU 405 HG3 0.11 0.06 -0.06 -0.04 2.34 2.41 2jxyA13 ARG 406 H 0.12 0.15 0.17 -0.55 8.46 8.34 2jxyA13 ARG 406 HA 0.06 0.13 0.39 -0.75 4.34 4.17 2jxyA13 ARG 406 HB2 0.02 0.06 0.05 -0.04 1.90 1.98 2jxyA13 ARG 406 HB3 0.05 0.01 0.13 -0.04 1.80 1.94 2jxyA13 ARG 406 HG2 0.05 0.08 0.07 -0.04 1.67 1.83 2jxyA13 ARG 406 HG3 0.08 -0.27 0.15 -0.04 1.67 1.59 2jxyA13 ARG 406 HD2 0.04 -0.05 -0.21 -0.04 3.22 2.95 2jxyA13 ARG 406 HD3 0.02 0.05 -0.29 -0.04 3.22 2.96 2jxyA13 ARG 407 H 0.07 -0.15 -0.32 -0.55 8.46 7.51 2jxyA13 ARG 407 HA 0.03 0.21 0.59 -0.75 4.34 4.41 2jxyA13 ARG 407 HB2 0.04 -0.11 0.05 -0.04 1.90 1.83 2jxyA13 ARG 407 HB3 0.03 0.02 -0.13 -0.04 1.80 1.68 2jxyA13 ARG 407 HG2 0.02 0.05 -0.01 -0.04 1.67 1.69 2jxyA13 ARG 407 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 2jxyA13 ARG 407 HD2 0.00 0.01 -0.05 -0.04 3.22 3.15 2jxyA13 ARG 407 HD3 0.01 0.04 -0.08 -0.04 3.22 3.15 2jxyA13 GLN 408 H 0.08 -0.11 -0.53 -0.55 8.47 7.38 2jxyA13 GLN 408 HA 0.14 0.19 0.34 -0.75 4.36 4.28 2jxyA13 GLN 408 HB2 0.07 0.05 -0.48 -0.04 2.15 1.75 2jxyA13 GLN 408 HB3 0.04 0.09 0.33 -0.04 2.02 2.44 2jxyA13 GLN 408 HG2 0.08 -0.04 0.11 -0.04 2.40 2.51 2jxyA13 GLN 408 HG3 0.16 -0.03 0.06 -0.04 2.39 2.55 2jxyA13 GLN 408 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 2jxyA13 GLN 408 HE22 0.06 -0.03 0.00 -0.04 7.69 7.68 2jxyA13 MET 409 H 0.05 -0.03 -0.04 -0.55 8.47 7.91 2jxyA13 MET 409 HA -0.02 0.19 0.76 -0.75 4.52 4.70 2jxyA13 MET 409 HB2 -0.01 0.14 -0.27 -0.04 2.15 1.96 2jxyA13 MET 409 HB3 -0.01 -0.11 -0.04 -0.04 2.03 1.83 2jxyA13 MET 409 HG2 -0.02 -0.05 -0.15 -0.04 2.63 2.37 2jxyA13 MET 409 HG3 -0.03 0.14 -0.24 -0.04 2.56 2.39 2jxyA13 MET 409 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 2jxyA13 MET 410 H -0.05 0.22 0.07 -0.55 8.47 8.16 2jxyA13 MET 410 HA -0.35 -0.15 0.48 -0.75 4.52 3.75 2jxyA13 MET 410 HB2 -0.36 0.05 -0.03 -0.04 2.15 1.77 2jxyA13 MET 410 HB3 -0.65 -0.03 0.10 -0.04 2.03 1.41 2jxyA13 MET 410 HG2 -0.01 0.20 0.10 -0.04 2.63 2.88 2jxyA13 MET 410 HG3 -0.05 -0.10 0.13 -0.04 2.56 2.50 2jxyA13 MET 410 HE3 0.04 -0.02 -0.04 -0.04 2.10 2.04 2jxyA13 ASP 411 H -0.19 0.15 0.25 -0.55 8.40 8.06 2jxyA13 ASP 411 HA -0.11 0.08 0.33 -0.75 4.63 4.19 2jxyA13 ASP 411 HB2 -0.45 0.17 0.21 -0.04 2.71 2.60 2jxyA13 ASP 411 HB3 -0.39 -0.04 -0.19 -0.04 2.70 2.04 2jxyA13 PRO 412 HA 0.09 0.04 0.55 -0.51 4.44 4.60 2jxyA13 PRO 412 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2jxyA13 PRO 412 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2jxyA13 PRO 412 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 2jxyA13 PRO 412 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2jxyA13 PRO 412 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 2jxyA13 PRO 412 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 2jxyA13 GLY 413 H 0.21 0.13 0.15 -0.55 8.43 8.36 2jxyA13 GLY 413 HA2 0.08 -0.09 0.38 -0.51 4.01 3.87 2jxyA13 GLY 413 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 2jxyA13 TYR 414 H -1.16 0.05 -0.08 -0.55 8.29 6.55 2jxyA13 TYR 414 HA -0.38 0.26 0.80 -0.75 4.56 4.48 2jxyA13 TYR 414 HB2 -0.88 0.03 -0.30 -0.04 3.06 1.86 2jxyA13 TYR 414 HB3 -1.03 -0.05 0.28 -0.04 2.98 2.14 2jxyA13 TYR 414 HD2 -0.31 0.10 0.00 -0.04 7.15 6.91 2jxyA13 TYR 414 HE2 -0.18 -0.02 0.00 -0.04 6.85 6.61 2jxyA13 PRO 415 HA -0.01 0.05 0.58 -0.51 4.44 4.56 2jxyA13 PRO 415 HB2 0.01 0.06 0.22 -0.04 2.28 2.53 2jxyA13 PRO 415 HB3 0.10 -0.01 0.12 -0.04 2.02 2.19 2jxyA13 PRO 415 HG2 -0.06 0.05 0.07 -0.04 2.03 2.05 2jxyA13 PRO 415 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 2jxyA13 PRO 415 HD2 -0.24 0.21 -0.09 -0.04 3.68 3.52 2jxyA13 PRO 415 HD3 -0.17 -0.05 -0.41 -0.04 3.65 2.98 2jxyA13 LYS 416 H -0.04 0.54 0.33 -0.55 8.42 8.70 2jxyA13 LYS 416 HA -0.06 0.18 0.67 -0.75 4.32 4.36 2jxyA13 LYS 416 HB2 0.14 0.16 0.21 -0.04 1.87 2.34 2jxyA13 LYS 416 HB3 0.11 -0.12 0.19 -0.04 1.79 1.93 2jxyA13 LYS 416 HG2 -0.41 -0.02 -0.21 -0.04 1.46 0.78 2jxyA13 LYS 416 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 2jxyA13 LYS 416 HD2 -0.10 -0.00 0.02 -0.04 1.69 1.57 2jxyA13 LYS 416 HD3 -0.09 -0.03 0.07 -0.04 1.68 1.59 2jxyA13 LYS 416 HE2 -0.32 0.04 -0.12 -0.04 2.99 2.55 2jxyA13 LYS 416 HE3 -0.59 0.02 -0.04 -0.04 2.99 2.33 2jxyA13 LEU 417 H 0.12 0.23 0.18 -0.55 8.37 8.36 2jxyA13 LEU 417 HA 0.04 0.25 0.77 -0.75 4.35 4.66 2jxyA13 LEU 417 HB2 0.03 0.03 -0.02 -0.04 1.64 1.64 2jxyA13 LEU 417 HB3 0.04 -0.25 -0.08 -0.04 1.64 1.31 2jxyA13 LEU 417 HG 0.02 0.25 0.13 -0.04 1.64 2.00 2jxyA13 LEU 417 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 2jxyA13 LEU 417 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2jxyA13 ILE 418 H -0.08 0.25 -0.06 -0.55 8.25 7.81 2jxyA13 ILE 418 HA -0.22 0.09 0.36 -0.75 4.18 3.65 2jxyA13 ILE 418 HB -0.11 0.06 0.07 -0.04 1.89 1.87 2jxyA13 ILE 418 HG12 -0.82 -0.01 -0.20 -0.04 1.49 0.43 2jxyA13 ILE 418 HG13 -0.41 -0.15 -0.29 -0.04 1.21 0.31 2jxyA13 ILE 418 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.59 2jxyA13 ILE 418 HD13 0.02 0.04 -0.14 -0.04 0.88 0.76 2jxyA13 THR 419 H -0.02 0.11 -0.06 -0.55 8.28 7.76 2jxyA13 THR 419 HA 0.01 0.15 0.31 -0.75 4.39 4.11 2jxyA13 THR 419 HB -0.03 -0.11 -0.58 -0.04 4.32 3.57 2jxyA13 THR 419 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 2jxyA13 LYS 420 H 0.04 -0.07 -0.58 -0.55 8.42 7.27 2jxyA13 LYS 420 HA 0.01 0.06 0.24 -0.75 4.32 3.88 2jxyA13 LYS 420 HB2 0.05 -0.09 0.02 -0.04 1.87 1.80 2jxyA13 LYS 420 HB3 0.02 0.06 -0.04 -0.04 1.79 1.79 2jxyA13 LYS 420 HG2 0.00 0.04 -0.05 -0.04 1.46 1.42 2jxyA13 LYS 420 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.27 2jxyA13 LYS 420 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2jxyA13 LYS 420 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2jxyA13 LYS 420 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jxyA13 LYS 420 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2jxyA13 ASN 421 H 0.16 0.31 -0.03 -0.55 8.53 8.42 2jxyA13 ASN 421 HA 0.06 -0.04 0.31 -0.75 4.76 4.33 2jxyA13 ASN 421 HB2 0.31 0.07 0.20 -0.04 2.88 3.43 2jxyA13 ASN 421 HB3 0.65 0.02 0.03 -0.04 2.79 3.45 2jxyA13 ASN 421 HD21 0.04 -0.02 0.07 -0.04 7.03 7.08 2jxyA13 ASN 421 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2jxyA13 PHE 422 H 0.30 0.80 -0.61 -0.55 8.34 8.27 2jxyA13 PHE 422 HA -0.01 0.11 0.78 -0.75 4.62 4.75 2jxyA13 PHE 422 HB2 0.11 -0.01 -0.07 -0.04 3.15 3.14 2jxyA13 PHE 422 HB3 -0.01 -0.13 -0.17 -0.04 3.06 2.72 2jxyA13 PHE 422 HD2 0.04 -0.12 -0.35 -0.04 7.28 6.81 2jxyA13 PHE 422 HE2 -0.20 -0.06 -0.05 -0.04 7.38 7.03 2jxyA13 PHE 422 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 2jxyA13 GLN 423 H -0.02 0.19 0.12 -0.55 8.47 8.21 2jxyA13 GLN 423 HA 0.02 0.05 0.96 -0.75 4.36 4.63 2jxyA13 GLN 423 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.23 2jxyA13 GLN 423 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.93 2jxyA13 GLN 423 HG2 -0.01 0.30 -0.02 -0.04 2.40 2.63 2jxyA13 GLN 423 HG3 -0.04 0.01 0.10 -0.04 2.39 2.41 2jxyA13 GLN 423 HE21 -0.06 0.06 0.03 -0.04 6.97 6.96 2jxyA13 GLN 423 HE22 -0.04 -0.06 0.01 -0.04 7.69 7.56 2jxyA13 GLY 424 H -0.01 0.00 0.10 -0.55 8.43 7.98 2jxyA13 GLY 424 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 2jxyA13 GLY 424 HA3 0.12 0.13 0.43 -0.51 4.01 4.18 2jxyA13 ILE 425 H -0.07 0.19 -0.03 -0.55 8.25 7.79 2jxyA13 ILE 425 HA -0.14 0.14 0.64 -0.75 4.18 4.06 2jxyA13 ILE 425 HB -0.79 0.04 -0.09 -0.04 1.89 1.00 2jxyA13 ILE 425 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.23 2jxyA13 ILE 425 HG13 -0.41 -0.00 -0.17 -0.04 1.21 0.59 2jxyA13 ILE 425 HG23 -1.41 -0.02 -0.15 -0.04 0.93 -0.69 2jxyA13 ILE 425 HD13 -0.11 0.04 -0.22 -0.04 0.88 0.55 2jxyA13 GLY 426 H -0.10 -0.04 0.05 -0.55 8.43 7.79 2jxyA13 GLY 426 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 2jxyA13 GLY 426 HA3 -0.09 0.29 0.83 -0.51 4.01 4.53 2jxyA13 PRO 427 HA -0.03 -0.19 0.59 -0.51 4.44 4.29 2jxyA13 PRO 427 HB2 -0.01 0.09 0.05 -0.04 2.28 2.37 2jxyA13 PRO 427 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 2jxyA13 PRO 427 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 2jxyA13 PRO 427 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 2jxyA13 PRO 427 HD2 -0.04 0.18 0.24 -0.04 3.68 4.02 2jxyA13 PRO 427 HD3 -0.04 0.10 0.20 -0.04 3.65 3.88 2jxyA13 LYS 428 H -0.05 0.15 -0.15 -0.55 8.42 7.82 2jxyA13 LYS 428 HA -0.02 0.38 0.98 -0.75 4.32 4.91 2jxyA13 LYS 428 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 2jxyA13 LYS 428 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 2jxyA13 LYS 428 HG2 0.00 0.18 -0.33 -0.04 1.46 1.27 2jxyA13 LYS 428 HG3 0.00 -0.07 -0.14 -0.04 1.46 1.22 2jxyA13 LYS 428 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2jxyA13 LYS 428 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2jxyA13 LYS 428 HE2 0.02 -0.05 -0.16 -0.04 2.99 2.76 2jxyA13 LYS 428 HE3 0.02 -0.02 -0.14 -0.04 2.99 2.81 2jxyA13 ILE 429 H -0.02 0.34 0.11 -0.55 8.25 8.13 2jxyA13 ILE 429 HA -0.06 0.13 0.77 -0.75 4.18 4.27 2jxyA13 ILE 429 HB -0.29 -0.00 -0.38 -0.04 1.89 1.18 2jxyA13 ILE 429 HG12 -0.62 -0.06 -0.19 -0.04 1.49 0.58 2jxyA13 ILE 429 HG13 0.07 -0.01 -0.10 -0.04 1.21 1.13 2jxyA13 ILE 429 HG23 -0.49 -0.00 -0.27 -0.04 0.93 0.13 2jxyA13 ILE 429 HD13 -0.40 -0.00 -0.09 -0.04 0.88 0.35 2jxyA13 ASP 430 H 0.09 0.14 0.14 -0.55 8.40 8.22 2jxyA13 ASP 430 HA 0.08 0.09 0.60 -0.75 4.63 4.65 2jxyA13 ASP 430 HB2 0.15 -0.07 0.45 -0.04 2.71 3.20 2jxyA13 ASP 430 HB3 0.21 -0.04 0.35 -0.04 2.70 3.18 2jxyA13 ALA 431 H 0.22 0.20 0.28 -0.55 8.40 8.55 2jxyA13 ALA 431 HA 0.10 0.19 0.58 -0.75 4.34 4.46 2jxyA13 ALA 431 HB3 0.17 0.08 0.04 -0.04 1.41 1.67 2jxyA13 VAL 432 H 0.15 0.36 0.34 -0.55 8.24 8.53 2jxyA13 VAL 432 HA 0.20 0.21 0.69 -0.75 4.13 4.47 2jxyA13 VAL 432 HB -0.89 0.07 -0.04 -0.04 2.12 1.21 2jxyA13 VAL 432 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.59 2jxyA13 VAL 432 HG23 -0.55 0.02 -0.16 -0.04 0.95 0.21 2jxyA13 PHE 433 H 0.01 0.40 0.25 -0.55 8.34 8.45 2jxyA13 PHE 433 HA 0.04 0.17 0.69 -0.75 4.62 4.77 2jxyA13 PHE 433 HB2 0.08 -0.01 -0.19 -0.04 3.15 2.99 2jxyA13 PHE 433 HB3 0.14 0.08 -0.41 -0.04 3.06 2.83 2jxyA13 PHE 433 HD2 0.10 0.01 -0.13 -0.04 7.28 7.22 2jxyA13 PHE 433 HE2 0.07 0.04 -0.12 -0.04 7.38 7.33 2jxyA13 PHE 433 HZ 0.14 0.03 -0.08 -0.04 7.32 7.36 2jxyA13 TYR 434 H 0.13 0.19 0.09 -0.55 8.29 8.15 2jxyA13 TYR 434 HA -0.41 0.15 0.98 -0.75 4.56 4.53 2jxyA13 TYR 434 HB2 -0.34 0.04 0.10 -0.04 3.06 2.81 2jxyA13 TYR 434 HB3 -0.10 -0.06 0.28 -0.04 2.98 3.06 2jxyA13 TYR 434 HD2 -0.18 -0.02 0.08 -0.04 7.15 6.99 2jxyA13 TYR 434 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.68 2jxyA13 SER 435 H -0.41 0.09 -0.03 -0.55 8.46 7.55 2jxyA13 SER 435 HA -0.27 0.28 0.95 -0.75 4.49 4.70 2jxyA13 SER 435 HB2 0.21 -0.06 -0.16 -0.04 3.95 3.90 2jxyA13 SER 435 HB3 0.13 -0.03 -0.09 -0.04 3.93 3.90 2jxyA13 LYS 436 H -0.37 -0.12 0.06 -0.55 8.42 7.43 2jxyA13 LYS 436 HA -0.12 0.15 0.37 -0.75 4.32 3.97 2jxyA13 LYS 436 HB2 -0.10 0.00 0.06 -0.04 1.87 1.80 2jxyA13 LYS 436 HB3 0.22 -0.20 0.14 -0.04 1.79 1.92 2jxyA13 LYS 436 HG2 -0.28 0.02 -0.01 -0.04 1.46 1.16 2jxyA13 LYS 436 HG3 -0.16 0.08 0.02 -0.04 1.46 1.36 2jxyA13 LYS 436 HD2 -0.48 -0.14 -0.06 -0.04 1.69 0.97 2jxyA13 LYS 436 HD3 -1.34 -0.01 -0.00 -0.04 1.68 0.28 2jxyA13 LYS 436 HE2 -1.02 0.01 -0.06 -0.04 2.99 1.88 2jxyA13 LYS 436 HE3 -0.90 0.03 -0.06 -0.04 2.99 2.02 2jxyA13 ASN 437 H 0.08 0.04 0.12 -0.55 8.53 8.23 2jxyA13 ASN 437 HA -0.07 0.25 0.63 -0.75 4.76 4.82 2jxyA13 ASN 437 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 2jxyA13 ASN 437 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.74 2jxyA13 ASN 437 HD21 -0.08 -0.01 -0.38 -0.04 7.03 6.52 2jxyA13 ASN 437 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 2jxyA13 LYS 438 H -0.26 -0.03 -0.05 -0.55 8.42 7.53 2jxyA13 LYS 438 HA 0.04 0.17 0.42 -0.75 4.32 4.19 2jxyA13 LYS 438 HB2 -0.07 0.22 -0.09 -0.04 1.87 1.88 2jxyA13 LYS 438 HB3 -0.30 -0.04 0.03 -0.04 1.79 1.43 2jxyA13 LYS 438 HG2 -0.05 0.03 0.04 -0.04 1.46 1.44 2jxyA13 LYS 438 HG3 -0.09 -0.11 0.10 -0.04 1.46 1.32 2jxyA13 LYS 438 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.52 2jxyA13 LYS 438 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2jxyA13 LYS 438 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.99 2jxyA13 LYS 438 HE3 0.03 0.14 0.14 -0.04 2.99 3.25 2jxyA13 TYR 439 H 0.11 0.24 0.04 -0.55 8.29 8.13 2jxyA13 TYR 439 HA 0.31 0.10 0.74 -0.75 4.56 4.96 2jxyA13 TYR 439 HB2 0.23 -0.11 -0.01 -0.04 3.06 3.12 2jxyA13 TYR 439 HB3 0.38 0.15 0.13 -0.04 2.98 3.59 2jxyA13 TYR 439 HD2 0.18 -0.10 0.12 -0.04 7.15 7.31 2jxyA13 TYR 439 HE2 0.12 0.01 -0.00 -0.04 6.85 6.94 2jxyA13 TYR 440 H 0.57 0.33 -0.01 -0.55 8.29 8.63 2jxyA13 TYR 440 HA 0.01 0.21 0.90 -0.75 4.56 4.92 2jxyA13 TYR 440 HB2 0.26 -0.13 -0.00 -0.04 3.06 3.14 2jxyA13 TYR 440 HB3 0.08 0.06 -0.06 -0.04 2.98 3.01 2jxyA13 TYR 440 HD2 -0.02 -0.10 -0.31 -0.04 7.15 6.68 2jxyA13 TYR 440 HE2 -0.21 0.01 -0.13 -0.04 6.85 6.48 2jxyA13 TYR 441 H -0.09 0.27 0.15 -0.55 8.29 8.07 2jxyA13 TYR 441 HA 0.18 0.21 0.90 -0.75 4.56 5.10 2jxyA13 TYR 441 HB2 -0.84 -0.00 0.22 -0.04 3.06 2.40 2jxyA13 TYR 441 HB3 0.06 0.06 -0.03 -0.04 2.98 3.03 2jxyA13 TYR 441 HD2 0.09 -0.09 -0.18 -0.04 7.15 6.92 2jxyA13 TYR 441 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 2jxyA13 PHE 442 H 0.45 0.35 0.29 -0.55 8.34 8.88 2jxyA13 PHE 442 HA 0.13 0.25 1.09 -0.75 4.62 5.33 2jxyA13 PHE 442 HB2 -0.07 -0.00 0.13 -0.04 3.15 3.16 2jxyA13 PHE 442 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.00 2jxyA13 PHE 442 HD2 -0.51 0.09 -0.12 -0.04 7.28 6.70 2jxyA13 PHE 442 HE2 -0.46 -0.02 -0.20 -0.04 7.38 6.66 2jxyA13 PHE 442 HZ 0.10 0.00 -0.18 -0.04 7.32 7.20 2jxyA13 PHE 443 H 0.42 0.51 0.27 -0.55 8.34 8.98 2jxyA13 PHE 443 HA 0.28 0.29 1.10 -0.75 4.62 5.54 2jxyA13 PHE 443 HB2 0.21 -0.00 0.13 -0.04 3.15 3.45 2jxyA13 PHE 443 HB3 0.30 0.01 0.03 -0.04 3.06 3.36 2jxyA13 PHE 443 HD2 0.17 0.04 -0.18 -0.04 7.28 7.26 2jxyA13 PHE 443 HE2 -0.11 -0.06 -0.15 -0.04 7.38 7.02 2jxyA13 PHE 443 HZ -0.07 0.00 -0.11 -0.04 7.32 7.10 2jxyA13 GLN 444 H 0.34 0.48 0.16 -0.55 8.47 8.90 2jxyA13 GLN 444 HA 0.17 0.13 1.07 -0.75 4.36 4.98 2jxyA13 GLN 444 HB2 0.13 0.04 0.05 -0.04 2.15 2.32 2jxyA13 GLN 444 HB3 0.23 -0.01 0.21 -0.04 2.02 2.41 2jxyA13 GLN 444 HG2 0.06 0.02 0.06 -0.04 2.40 2.50 2jxyA13 GLN 444 HG3 0.10 -0.03 -0.07 -0.04 2.39 2.34 2jxyA13 GLN 444 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.93 2jxyA13 GLN 444 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 2jxyA13 GLY 445 H 0.15 0.24 0.01 -0.55 8.43 8.28 2jxyA13 GLY 445 HA2 0.03 0.06 0.39 -0.51 4.01 3.98 2jxyA13 GLY 445 HA3 0.06 0.09 0.67 -0.51 4.01 4.32 2jxyA13 SER 446 H 0.04 0.21 0.15 -0.55 8.46 8.31 2jxyA13 SER 446 HA -0.04 0.30 0.98 -0.75 4.49 4.97 2jxyA13 SER 446 HB2 -0.03 -0.12 0.17 -0.04 3.95 3.93 2jxyA13 SER 446 HB3 -0.06 0.12 0.05 -0.04 3.93 4.00 2jxyA13 ASN 447 H 0.18 0.28 -0.54 -0.55 8.53 7.90 2jxyA13 ASN 447 HA -0.01 0.08 0.71 -0.75 4.76 4.78 2jxyA13 ASN 447 HB2 0.26 -0.00 -0.05 -0.04 2.88 3.05 2jxyA13 ASN 447 HB3 -0.18 0.01 -0.03 -0.04 2.79 2.55 2jxyA13 ASN 447 HD21 0.18 0.53 0.11 -0.04 7.03 7.81 2jxyA13 ASN 447 HD22 0.10 -0.06 0.01 -0.04 7.74 7.75 2jxyA13 GLN 448 H -0.11 0.71 0.20 -0.55 8.47 8.71 2jxyA13 GLN 448 HA -0.06 0.29 1.15 -0.75 4.36 4.99 2jxyA13 GLN 448 HB2 0.11 -0.13 -0.19 -0.04 2.15 1.90 2jxyA13 GLN 448 HB3 -0.04 0.05 -0.01 -0.04 2.02 1.98 2jxyA13 GLN 448 HG2 -0.59 0.18 -0.14 -0.04 2.40 1.81 2jxyA13 GLN 448 HG3 -1.06 -0.06 -0.17 -0.04 2.39 1.07 2jxyA13 GLN 448 HE21 0.31 -0.00 -0.16 -0.04 6.97 7.08 2jxyA13 GLN 448 HE22 0.41 -0.02 -0.14 -0.04 7.69 7.90 2jxyA13 PHE 449 H 0.37 0.28 0.16 -0.55 8.34 8.60 2jxyA13 PHE 449 HA -0.22 0.02 0.80 -0.75 4.62 4.47 2jxyA13 PHE 449 HB2 0.04 0.01 0.15 -0.04 3.15 3.31 2jxyA13 PHE 449 HB3 -0.77 0.03 -0.01 -0.04 3.06 2.28 2jxyA13 PHE 449 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.14 2jxyA13 PHE 449 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.30 2jxyA13 PHE 449 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2jxyA13 GLU 450 H -0.28 0.85 0.47 -0.55 8.60 9.09 2jxyA13 GLU 450 HA -0.58 0.11 0.96 -0.75 4.29 4.03 2jxyA13 GLU 450 HB2 -0.29 0.03 0.10 -0.04 2.09 1.89 2jxyA13 GLU 450 HB3 -0.30 -0.06 0.12 -0.04 1.99 1.71 2jxyA13 GLU 450 HG2 -0.82 -0.01 -0.01 -0.04 2.34 1.46 2jxyA13 GLU 450 HG3 -1.20 0.03 -0.10 -0.04 2.34 1.04 2jxyA13 TYR 451 H 0.26 0.29 0.19 -0.55 8.29 8.49 2jxyA13 TYR 451 HA 0.08 0.21 0.79 -0.75 4.56 4.88 2jxyA13 TYR 451 HB2 0.31 0.19 0.13 -0.04 3.06 3.64 2jxyA13 TYR 451 HB3 0.20 -0.10 -0.02 -0.04 2.98 3.03 2jxyA13 TYR 451 HD2 0.12 0.07 -0.01 -0.04 7.15 7.30 2jxyA13 TYR 451 HE2 0.06 0.11 -0.29 -0.04 6.85 6.69 2jxyA13 ASP 452 H 0.31 0.27 0.05 -0.55 8.40 8.48 2jxyA13 ASP 452 HA 0.53 0.06 0.79 -0.75 4.63 5.26 2jxyA13 ASP 452 HB2 0.25 0.09 -0.20 -0.04 2.71 2.81 2jxyA13 ASP 452 HB3 0.22 0.05 0.16 -0.04 2.70 3.09 2jxyA13 PHE 453 H 0.46 0.20 0.06 -0.55 8.34 8.50 2jxyA13 PHE 453 HA 0.18 0.04 0.40 -0.75 4.62 4.48 2jxyA13 PHE 453 HB2 -0.20 0.01 0.04 -0.04 3.15 2.97 2jxyA13 PHE 453 HB3 0.09 0.03 -0.01 -0.04 3.06 3.14 2jxyA13 PHE 453 HD2 -0.13 0.01 -0.36 -0.04 7.28 6.77 2jxyA13 PHE 453 HE2 0.08 0.04 -0.09 -0.04 7.38 7.37 2jxyA13 PHE 453 HZ 0.27 0.03 -0.08 -0.04 7.32 7.50 2jxyA13 LEU 454 H 0.33 0.00 -0.70 -0.55 8.37 7.45 2jxyA13 LEU 454 HA 0.26 0.05 0.29 -0.75 4.35 4.20 2jxyA13 LEU 454 HB2 0.18 -0.00 0.07 -0.04 1.64 1.84 2jxyA13 LEU 454 HB3 0.18 0.02 -0.02 -0.04 1.64 1.78 2jxyA13 LEU 454 HG 0.10 0.04 -0.06 -0.04 1.64 1.68 2jxyA13 LEU 454 HD13 0.10 -0.00 0.06 -0.04 0.93 1.04 2jxyA13 LEU 454 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.94 2jxyA13 LEU 455 H 0.08 0.30 -0.51 -0.55 8.37 7.70 2jxyA13 LEU 455 HA -0.07 0.13 0.46 -0.75 4.35 4.11 2jxyA13 LEU 455 HB2 -0.01 0.00 0.14 -0.04 1.64 1.73 2jxyA13 LEU 455 HB3 0.03 0.08 -0.29 -0.04 1.64 1.41 2jxyA13 LEU 455 HG 0.03 0.01 -0.21 -0.04 1.64 1.42 2jxyA13 LEU 455 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 2jxyA13 LEU 455 HD23 0.09 -0.04 -0.16 -0.04 0.89 0.73 2jxyA13 GLN 456 H -0.05 0.09 0.03 -0.55 8.47 8.00 2jxyA13 GLN 456 HA 0.13 -0.15 0.22 -0.75 4.36 3.80 2jxyA13 GLN 456 HB2 -0.15 0.13 0.08 -0.04 2.15 2.17 2jxyA13 GLN 456 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.04 2jxyA13 GLN 456 HG2 -0.82 0.03 0.02 -0.04 2.40 1.59 2jxyA13 GLN 456 HG3 -0.25 -0.03 0.09 -0.04 2.39 2.15 2jxyA13 GLN 456 HE21 -0.63 -0.02 -0.01 -0.04 6.97 6.27 2jxyA13 GLN 456 HE22 -0.32 -0.00 -0.04 -0.04 7.69 7.29 2jxyA13 ARG 457 H 0.13 0.18 -0.10 -0.55 8.46 8.12 2jxyA13 ARG 457 HA 0.06 0.20 0.79 -0.75 4.34 4.63 2jxyA13 ARG 457 HB2 0.05 -0.09 -0.15 -0.04 1.90 1.67 2jxyA13 ARG 457 HB3 0.03 0.06 -0.01 -0.04 1.80 1.84 2jxyA13 ARG 457 HG2 0.00 0.42 -0.41 -0.04 1.67 1.65 2jxyA13 ARG 457 HG3 0.01 -0.06 -0.06 -0.04 1.67 1.51 2jxyA13 ARG 457 HD2 0.00 -0.05 0.07 -0.04 3.22 3.20 2jxyA13 ARG 457 HD3 0.01 -0.00 0.20 -0.04 3.22 3.38 2jxyA13 ILE 458 H 0.01 0.19 0.15 -0.55 8.25 8.05 2jxyA13 ILE 458 HA -0.08 0.16 0.91 -0.75 4.18 4.42 2jxyA13 ILE 458 HB -0.07 0.01 0.07 -0.04 1.89 1.86 2jxyA13 ILE 458 HG12 -0.82 -0.02 -0.18 -0.04 1.49 0.43 2jxyA13 ILE 458 HG13 -0.10 -0.13 -0.26 -0.04 1.21 0.68 2jxyA13 ILE 458 HG23 -0.12 0.03 -0.07 -0.04 0.93 0.74 2jxyA13 ILE 458 HD13 -0.08 0.06 -0.01 -0.04 0.88 0.80 2jxyA13 THR 459 H -0.11 0.52 0.38 -0.55 8.28 8.52 2jxyA13 THR 459 HA -0.03 0.20 0.93 -0.75 4.39 4.74 2jxyA13 THR 459 HB -0.02 0.01 -0.05 -0.04 4.32 4.22 2jxyA13 THR 459 HG23 -0.14 -0.02 0.03 -0.04 1.22 1.04 2jxyA13 LYS 460 H -0.14 0.24 0.36 -0.55 8.42 8.32 2jxyA13 LYS 460 HA -0.09 0.18 0.53 -0.75 4.32 4.18 2jxyA13 LYS 460 HB2 -0.09 0.07 -0.31 -0.04 1.87 1.50 2jxyA13 LYS 460 HB3 -0.13 -0.04 -0.05 -0.04 1.79 1.54 2jxyA13 LYS 460 HG2 -0.10 0.00 0.20 -0.04 1.46 1.53 2jxyA13 LYS 460 HG3 -0.08 0.05 0.06 -0.04 1.46 1.46 2jxyA13 LYS 460 HD2 -0.11 -0.00 -0.06 -0.04 1.69 1.47 2jxyA13 LYS 460 HD3 -0.15 -0.07 -0.15 -0.04 1.68 1.27 2jxyA13 LYS 460 HE2 -0.12 0.14 0.02 -0.04 2.99 2.99 2jxyA13 LYS 460 HE3 -0.09 0.02 0.04 -0.04 2.99 2.92 2jxyA13 THR 461 H -0.17 0.29 0.13 -0.55 8.28 7.99 2jxyA13 THR 461 HA -0.34 0.10 0.85 -0.75 4.39 4.24 2jxyA13 THR 461 HB -1.25 0.01 -0.03 -0.04 4.32 3.01 2jxyA13 THR 461 HG23 -0.01 0.03 -0.34 -0.04 1.22 0.86 2jxyA13 LEU 462 H -0.25 0.72 0.27 -0.55 8.37 8.56 2jxyA13 LEU 462 HA -0.18 0.20 0.94 -0.75 4.35 4.56 2jxyA13 LEU 462 HB2 -0.19 0.01 0.09 -0.04 1.64 1.51 2jxyA13 LEU 462 HB3 -0.18 -0.03 -0.12 -0.04 1.64 1.27 2jxyA13 LEU 462 HG -0.10 0.06 -0.39 -0.04 1.64 1.17 2jxyA13 LEU 462 HD13 -0.36 -0.01 -0.11 -0.04 0.93 0.41 2jxyA13 LEU 462 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 2jxyA13 LYS 463 H -0.10 0.18 0.09 -0.55 8.42 8.04 2jxyA13 LYS 463 HA -0.02 0.07 0.64 -0.75 4.32 4.26 2jxyA13 LYS 463 HB2 -0.04 0.05 0.04 -0.04 1.87 1.88 2jxyA13 LYS 463 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.64 2jxyA13 LYS 463 HG2 -0.03 0.09 0.07 -0.04 1.46 1.55 2jxyA13 LYS 463 HG3 -0.06 0.07 0.08 -0.04 1.46 1.51 2jxyA13 LYS 463 HD2 -0.09 -0.12 0.00 -0.04 1.69 1.44 2jxyA13 LYS 463 HD3 -0.06 0.05 0.02 -0.04 1.68 1.65 2jxyA13 LYS 463 HE2 -0.09 0.05 -0.03 -0.04 2.99 2.88 2jxyA13 LYS 463 HE3 -0.14 0.00 -0.10 -0.04 2.99 2.71 2jxyA13 SER 464 H 0.13 0.22 -0.08 -0.55 8.46 8.18 2jxyA13 SER 464 HA 0.39 0.08 0.21 -0.75 4.49 4.42 2jxyA13 SER 464 HB2 0.36 0.06 -0.04 -0.04 3.95 4.29 2jxyA13 SER 464 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2jxyA13 ASN 465 H 0.05 0.07 -0.70 -0.55 8.53 7.40 2jxyA13 ASN 465 HA 0.16 0.10 0.71 -0.75 4.76 4.97 2jxyA13 ASN 465 HB2 0.02 0.07 0.02 -0.04 2.88 2.96 2jxyA13 ASN 465 HB3 0.07 -0.13 0.08 -0.04 2.79 2.77 2jxyA13 ASN 465 HD21 -0.03 0.02 -0.26 -0.04 7.03 6.71 2jxyA13 ASN 465 HD22 -0.06 0.14 -0.05 -0.04 7.74 7.73 2jxyA13 SER 466 H 0.08 0.29 -0.34 -0.55 8.46 7.94 2jxyA13 SER 466 HA -0.06 0.18 0.91 -0.75 4.49 4.77 2jxyA13 SER 466 HB2 -0.19 0.23 -0.03 -0.04 3.95 3.91 2jxyA13 SER 466 HB3 -0.48 0.01 -0.02 -0.04 3.93 3.40 2jxyA13 TRP 467 H 0.26 -0.03 0.07 -0.55 7.97 7.72 2jxyA13 TRP 467 HA 0.09 0.27 0.83 -0.75 4.62 5.05 2jxyA13 TRP 467 HB2 0.17 -0.05 0.13 -0.04 3.23 3.44 2jxyA13 TRP 467 HB3 0.12 0.08 -0.06 -0.04 3.23 3.34 2jxyA13 TRP 467 HD1 0.18 0.01 -0.05 -0.04 7.22 7.31 2jxyA13 TRP 467 HE1 0.17 -0.02 -0.09 -0.04 10.20 10.22 2jxyA13 TRP 467 HE3 0.06 0.04 0.05 -0.04 7.59 7.71 2jxyA13 TRP 467 HZ2 0.09 -0.03 -0.06 -0.04 7.44 7.40 2jxyA13 TRP 467 HZ3 0.04 0.01 -0.01 -0.04 7.13 7.13 2jxyA13 TRP 467 HH2 0.05 -0.01 -0.03 -0.04 7.19 7.16 2jxyA13 PHE 468 H 0.49 0.03 0.08 -0.55 8.34 8.38 2jxyA13 PHE 468 HA 0.14 0.12 0.28 -0.75 4.62 4.40 2jxyA13 PHE 468 HB2 0.16 -0.01 0.09 -0.04 3.15 3.35 2jxyA13 PHE 468 HB3 0.15 -0.19 0.06 -0.04 3.06 3.04 2jxyA13 PHE 468 HD2 0.04 -0.25 -0.27 -0.04 7.28 6.77 2jxyA13 PHE 468 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.20 2jxyA13 PHE 468 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.18 2jxyA13 GLY 469 H 0.39 -0.24 -0.48 -0.55 8.43 7.56 2jxyA13 GLY 469 HA2 0.09 0.04 0.04 -0.51 4.01 3.67 2jxyA13 GLY 469 HA3 -0.07 0.27 0.83 -0.51 4.01 4.52 2jxyA13 CYS 470 H 0.29 -0.01 -0.17 -0.55 8.50 8.06 2jxyA13 CYS 470 HA 0.15 0.23 0.42 -0.75 4.58 4.63 2jxyA13 CYS 470 HB2 0.39 0.03 -0.38 -0.04 2.97 2.97 2jxyA13 CYS 470 HB3 0.02 -0.09 -0.17 -0.04 2.97 2.69